Commit
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fc7871a
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Parent(s):
ecbd788
Update parquet files
Browse files- .gitattributes +0 -54
- README.md +0 -110
- bbbp_test.csv +0 -205
- bbbp_train.csv +0 -0
- bbbp_valid.csv +0 -205
- zpn--bbbp/csv-test.parquet +3 -0
- zpn--bbbp/csv-train.parquet +3 -0
- zpn--bbbp/csv-validation.parquet +3 -0
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README.md
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---
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annotations_creators:
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- machine-generated
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language_creators:
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- machine-generated
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license:
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- mit
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multilinguality:
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- monolingual
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pretty_name: bbbp
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size_categories:
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- 1K<n<10K
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source_datasets: []
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tags:
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- bio
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- bio-chem
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- molnet
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- molecule-net
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- biophysics
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task_categories:
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- other
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task_ids: []
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---
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# Dataset Card for bbbp
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## Table of Contents
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- [Table of Contents](#table-of-contents)
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- [Dataset Description](#dataset-description)
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- [Dataset Summary](#dataset-summary)
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- [Supported Tasks and Leaderboards](#supported-tasks-and-leaderboards)
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- [Languages](#languages)
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- [Dataset Structure](#dataset-structure)
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- [Data Instances](#data-instances)
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- [Data Fields](#data-fields)
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- [Data Splits](#data-splits)
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- [Dataset Creation](#dataset-creation)
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- [Curation Rationale](#curation-rationale)
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- [Source Data](#source-data)
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- [Annotations](#annotations)
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- [Personal and Sensitive Information](#personal-and-sensitive-information)
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- [Considerations for Using the Data](#considerations-for-using-the-data)
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- [Social Impact of Dataset](#social-impact-of-dataset)
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- [Discussion of Biases](#discussion-of-biases)
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- [Other Known Limitations](#other-known-limitations)
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- [Additional Information](#additional-information)
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- [Dataset Curators](#dataset-curators)
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- [Licensing Information](#licensing-information)
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- [Citation Information](#citation-information)
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- [Contributions](#contributions)
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## Dataset Description
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- **Homepage: https://moleculenet.org/**
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- **Repository: https://github.com/deepchem/deepchem/tree/master**
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- **Paper: https://arxiv.org/abs/1703.00564**
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### Dataset Summary
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`bbbp` is a dataset included in [MoleculeNet](https://moleculenet.org/). This dataset has binary labels of blood-brain barrier penetration(permeability).
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## Dataset Structure
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### Data Fields
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Each split contains
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* `smiles`: the [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) representation of a molecule
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* `selfies`: the [SELFIES](https://github.com/aspuru-guzik-group/selfies) representation of a molecule
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* `target`: blood-brain barrier penetration(permeability)
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### Data Splits
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The dataset is split into an 80/10/10 train/valid/test split using scaffold split.
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### Source Data
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#### Initial Data Collection and Normalization
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Data was originially generated by the Pande Group at Standford
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### Licensing Information
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This dataset was originally released under an MIT license
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### Citation Information
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```
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@misc{https://doi.org/10.48550/arxiv.1703.00564,
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doi = {10.48550/ARXIV.1703.00564},
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url = {https://arxiv.org/abs/1703.00564},
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author = {Wu, Zhenqin and Ramsundar, Bharath and Feinberg, Evan N. and Gomes, Joseph and Geniesse, Caleb and Pappu, Aneesh S. and Leswing, Karl and Pande, Vijay},
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keywords = {Machine Learning (cs.LG), Chemical Physics (physics.chem-ph), Machine Learning (stat.ML), FOS: Computer and information sciences, FOS: Computer and information sciences, FOS: Physical sciences, FOS: Physical sciences},
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title = {MoleculeNet: A Benchmark for Molecular Machine Learning},
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publisher = {arXiv},
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year = {2017},
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copyright = {arXiv.org perpetual, non-exclusive license}
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}
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```
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### Contributions
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Thanks to [@zanussbaum](https://github.com/zanussbaum) for adding this dataset.
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bbbp_test.csv
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smiles,selfies,target
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CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O],0
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O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring2],0
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CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,[C][N][C][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2],0
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CN1CCC[C@H]1c1cccnc1,[C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],1
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CN1CC=C(c2ccccc2)CC1,[C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],1
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C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,[C][C@@H1][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2],0
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CN(C)N/N=C1/N=CN=C1C(N)=O,[C][N][Branch1][C][C][N][/N][=C][/N][=C][N][=C][Ring1][Branch1][C][Branch1][C][N][=O],1
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-
CCC1(CC)C(=O)NCC(C)C1=O,[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Ring1][#Branch2][=O],1
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Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,[N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2],1
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NCCn1ncc2cc(Cl)c(Cl)cc21,[N][C][C][N][N][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O],1
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COc1cc2c(c(CN[C@@H]3CCCN[C@H]3c3ccccc3)c1)OCC2,[C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][Ring1][C][N][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][O][C][C][Ring2][Ring1][Branch1],1
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CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,[C][C][Branch1][C][C][N][C][C][C][Branch2][Ring1][N][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],1
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Cn1c(=O)c2nc[nH]c2n(C)c1=O,[C][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O],1
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CN(C)c1cc(-c2n[nH]c(N)n2)ccn1,[C][N][Branch1][C][C][C][=C][C][Branch1][O][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=C][C][=N][Ring1][N],0
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Cc1ccc(CC2=CNC(NCCSCc3ccc(CN(C)C)o3)=NC2)cn1,[C][C][=C][C][=C][Branch2][Ring2][C][C][C][=C][N][C][Branch2][Ring1][Branch1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][Ring1][=Branch2][=N][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][O],0
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O=C(O)c1cc(=O)c2ccccc2[nH]1,[O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O],1
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CNC1(c2ccccc2Cl)CCCCC1=O,[C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O],1
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CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCC[C@H]1N1CCCC1,[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],1
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CN1/C(=C(\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,[C][N][/C][=Branch1][=C][=C][Branch1][C][\O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],0
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| 21 |
-
Cc1c[nH+][o+]c(C([NH])CC(C)C(C)(C)N(C(C)(C)C)C(C)(N)N)c1[O-],[C][C][=C][NH1+1][=O+1][C][Branch2][Ring2][Ring2][C][Branch1][C][NH1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][N][N][=C][Ring2][Ring1][#Branch1][O-1],1
|
| 22 |
-
Cc1nccc2c1[nH]c1ccccc12,[C][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],1
|
| 23 |
-
Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,[C][C][NH1][C][=C][C][C][=Ring1][=Branch1][NH1][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=Ring1][#Branch2],1
|
| 24 |
-
COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)CC3N(C)CC2,[C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Branch1][C][C][C][C][Ring2][Ring1][C],1
|
| 25 |
-
CCC1(C)CC(=O)NC1=O,[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],1
|
| 26 |
-
CC[C@H](NC(=O)c1c(Cn2ccnc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
| 27 |
-
CC[C@H](NC(=O)c1c(OCCNC(=O)[C@@H]2CCCN2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][=C][Branch1][S][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
| 28 |
-
CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccn2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
| 29 |
-
CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
| 30 |
-
S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1,[S][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][C][C][Ring1][O],1
|
| 31 |
-
O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
|
| 32 |
-
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ncnc2[C@H]1CN1CCCC1,[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][N][=C][N][=C][Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C][C][Ring1][Branch1],1
|
| 33 |
-
O=C1NC(=O)[C@@]2(CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H](CN3CCCC3)C2)N1,[O][=C][N][C][=Branch1][C][=O][C@@][Branch2][Ring2][=Branch2][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][N],0
|
| 34 |
-
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,[C][N][C][C][N][Branch2][Ring1][P][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][C][Ring1][#Branch2][=C][Ring1][#C][S][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],0
|
| 35 |
-
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,[C][N][C][C][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch2],1
|
| 36 |
-
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,[C][C][Branch1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][NH1][Ring1][=C][C][C][Ring2][Ring1][=Branch1],0
|
| 37 |
-
CS(=O)(=O)O.Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][O].[O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],1
|
| 38 |
-
CN1/C(=C(/O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,[C][N][/C][=Branch1][=C][=C][Branch1][C][/O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],0
|
| 39 |
-
Cc1cnc(N/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)s1,[C][C][=C][N][=C][Branch2][Ring1][=C][N][/C][Branch1][C][O][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][S][Ring2][Ring1][=Branch1],0
|
| 40 |
-
FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(C3CC3)CC1)c1ccccc1S2,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1],1
|
| 41 |
-
COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C,[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch2][Ring1][C][C][C@@H1][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C],1
|
| 42 |
-
Cc1cc(N/C(O)=C2\C(=O)c3ccccc3S(=O)(=O)N2C)no1,[C][C][=C][C][Branch2][Ring1][=C][N][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][=N][O][Ring2][Ring1][=Branch1],0
|
| 43 |
-
CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1,[C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],1
|
| 44 |
-
O=c1[nH]c2cc(Cl)ccc2o1,[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],1
|
| 45 |
-
CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,[C][N][=C][C][N][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],1
|
| 46 |
-
Nn1cnc2cc3ccccc3cc2c1=O,[N][N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Ring1][=C][=O],1
|
| 47 |
-
CSc1ccc2c(c1)N(CCC1CCCNC1)c1ccccc1S2,[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1],1
|
| 48 |
-
C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O,[C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Ring1][N][O],1
|
| 49 |
-
CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O],1
|
| 50 |
-
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C],1
|
| 51 |
-
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][=N][Ring2][Ring1][Branch1],0
|
| 52 |
-
CC1CCCC1,[C][C][C][C][C][C][Ring1][Branch1],1
|
| 53 |
-
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O],1
|
| 54 |
-
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1],1
|
| 55 |
-
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.O=S(=O)(O)O,[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O][O],1
|
| 56 |
-
O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
|
| 57 |
-
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
|
| 58 |
-
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,[C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][N],1
|
| 59 |
-
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,[C][N][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][N],0
|
| 60 |
-
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,[C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=C],1
|
| 61 |
-
CC(=O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O,[C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],0
|
| 62 |
-
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N][O][C],0
|
| 63 |
-
CC(C)C1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC1=O,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][Ring2][=Branch1][#Branch2][=O],0
|
| 64 |
-
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],0
|
| 65 |
-
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],0
|
| 66 |
-
Nc1nc(=S)c2[nH]cnc2[nH]1,[N][C][=N][C][=Branch1][C][=S][C][NH1][C][=N][C][=Ring1][Branch1][NH1][Ring1][#Branch2],0
|
| 67 |
-
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2[C@H]1CN1CCCC1,[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C][C][Ring1][Branch1],1
|
| 68 |
-
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2[C@H]1CN1CCCC1,[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][N][C][C][C][C][Ring1][Branch1],1
|
| 69 |
-
CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1,[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][C][Ring2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1],1
|
| 70 |
-
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,[O][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch2][C][C][C][C][C][N][Ring1][=Branch1],1
|
| 71 |
-
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][S],1
|
| 72 |
-
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12,[C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C@@H1][Ring1][N][Ring1][Branch2],0
|
| 73 |
-
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P],0
|
| 74 |
-
O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,[O][=C][Branch1][C][O][C][=C][/C][=Branch2][Ring1][=N][=N][\N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][Ring2][Ring1][Branch2][=O],0
|
| 75 |
-
C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,[C][C@][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][C][C@@H1][C@@H1][Ring1][=N][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],0
|
| 76 |
-
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12,[C][C][=Branch1][C][=O][S][C@@H1][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch1][#C][C][C][C@@][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@H1][Ring2][Ring1][=Branch2][Ring1][#C],0
|
| 77 |
-
CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,[C][N][C@@H1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2],0
|
| 78 |
-
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,[C][O][C][C][=C][O][C][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][Ring1][Branch2][C][Ring1][N][=O][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][=Branch1][=C][Ring2][Ring1][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Branch1][Branch2][C],0
|
| 79 |
-
S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1,[S][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][O],1
|
| 80 |
-
O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O].[C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring1][O][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][O],1
|
| 81 |
-
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,[N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][N][=Ring1][=C],0
|
| 82 |
-
COc1ccc(C[C@H](N)C(=O)NC2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][#C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][N][=C][Ring1][=Branch2][Ring1][N][O][C@@H1][Ring2][Ring1][C][C][O][C][=C][Ring2][Ring1][S],0
|
| 83 |
-
CC1OC(O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)C1O,[C][C][O][C][Branch2][Branch1][Ring2][O][C@@H1][C][=C][C][C][C@@H1][C@H1][Branch2][Ring1][=N][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][C][C@][Ring1][P][Ring1][=N][O][C@@][Ring2][Ring1][=Branch1][Branch1][C][C][C][C][Ring2][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][Ring2][O],0
|
| 84 |
-
CN[C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,[C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring2][N][=C][C][=Branch2][Ring2][N][=C][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][C][C@][Branch1][C][C][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][#Branch1][#Branch2][O],0
|
| 85 |
-
S=P(N1CC1)(N1CC1)N1CC1,[S][=P][Branch1][=Branch1][N][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1],1
|
| 86 |
-
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(c6cccs6)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,[C][O][C][=C][C][Branch2][Branch1][S][C@@H1][C][=C][C][=C][Branch2][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][=N][O][C][O][C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][O][C][Branch1][C][O][C][Ring1][S][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][S][Ring1][=Branch1][O][C][O][Ring2][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][O][O],1
|
| 87 |
-
NC(N)=NCC1COC2(CCCCC2)O1,[N][C][Branch1][C][N][=N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2],0
|
| 88 |
-
Nc1[nH]c(=O)ncc1F,[N][C][NH1][C][=Branch1][C][=O][N][=C][C][=Ring1][#Branch1][F],1
|
| 89 |
-
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,[C][C][Branch1][C][C][Branch2][Branch1][Branch2][O][/N][=C][Branch2][Ring2][Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],1
|
| 90 |
-
C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C@H1][Branch1][C][C][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C],1
|
| 91 |
-
CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12,[C][N][C][C][C@@][Branch1][C][C][C][=C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N][Branch1][C][C][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],1
|
| 92 |
-
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],0
|
| 93 |
-
CC(COc1ccccc1)N(CCCl)Cc1ccccc1,[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
| 94 |
-
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,[O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],0
|
| 95 |
-
Nc1ccc(N=Nc2ccccc2)c(N)n1,[N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C],0
|
| 96 |
-
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C],0
|
| 97 |
-
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2],[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][O][C][=O].[Ca+2],1
|
| 98 |
-
C[C@@H]1[C@H](O)[C@@H](C)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,[C][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][\C][=C][/C][=C][\C][=C][/C][=C][\C][=C][/C][=C][\C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Ring1][=Branch2][O][C][C@@H1][O][C@][Branch1][C][O][Branch2][Ring2][Branch1][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Branch1][Branch2][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][C][=Branch1][C][=O][O],0
|
| 99 |
-
NS(=O)(=O)Cc1noc2ccccc12,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],1
|
| 100 |
-
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][O][N][=C][Ring1][#C][Ring2][Ring1][Ring2],1
|
| 101 |
-
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,[C][C][/C][=Branch2][Ring1][=C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1
|
| 102 |
-
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1],1
|
| 103 |
-
CN1CCN2c3ncccc3Cc3ccccc3C2C1,[C][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1],1
|
| 104 |
-
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,[O][=C][Branch1][C][O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P],0
|
| 105 |
-
C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,[C][C@][C][O][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],0
|
| 106 |
-
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,[C][C][=N][O][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][S][C],1
|
| 107 |
-
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],1
|
| 108 |
-
Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,[C][C][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][Ring1][=C][=O],1
|
| 109 |
-
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C],0
|
| 110 |
-
CN1CCN2c3ccccc3Cc3ccccc3C2C1,[C][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1],1
|
| 111 |
-
Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)N)o3)[nH]c2=O)cn1,[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][S][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][O][Ring1][=Branch2][NH1][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][N],0
|
| 112 |
-
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C],0
|
| 113 |
-
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],0
|
| 114 |
-
C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],[C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2].[Br-1],0
|
| 115 |
-
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1
|
| 116 |
-
CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-],[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1].[Br-1],1
|
| 117 |
-
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@H1][C][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@][Ring1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O],1
|
| 118 |
-
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,[C][C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][N][C],0
|
| 119 |
-
O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1,[O][=C][N][=C][NH1][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1],0
|
| 120 |
-
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P],0
|
| 121 |
-
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[O][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][S][Ring1][Branch2],0
|
| 122 |
-
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O],0
|
| 123 |
-
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,[C][C][C][Branch1][C][C][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O],0
|
| 124 |
-
C=C1Cc2c(CCN(CCC)CCC)ccc(O)c2N1,[C][=C][C][C][=C][Branch1][N][C][C][N][Branch1][Ring2][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][S][N][Ring2][Ring1][Ring1],1
|
| 125 |
-
NNc1nncc2ccccc12,[N][N][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0
|
| 126 |
-
NC(N)=NCCN1CCCCCCC1,[N][C][Branch1][C][N][=N][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2],0
|
| 127 |
-
NC1CONC1=O,[N][C][C][O][N][C][Ring1][Branch1][=O],1
|
| 128 |
-
O=C(O)c1cc(=O)c2cc(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1,[O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][P][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][#Branch2][=C][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C],0
|
| 129 |
-
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,[C][C][Branch1][C][C][N][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0
|
| 130 |
-
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,[C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C],1
|
| 131 |
-
OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],1
|
| 132 |
-
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-],[C][N+1][Branch1][C][C][C][C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1].[Br-1],0
|
| 133 |
-
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][Cl],0
|
| 134 |
-
O=c1[nH]cc(F)c(=O)[nH]1,[O][=C][NH1][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][Ring1][Branch2],0
|
| 135 |
-
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,[C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],0
|
| 136 |
-
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],0
|
| 137 |
-
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-],[C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2].[Br-1],0
|
| 138 |
-
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC.O,[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][O][C].[O],1
|
| 139 |
-
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,[C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],1
|
| 140 |
-
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1],0
|
| 141 |
-
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,[O][=C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][N][=C][C][=C][C][=C][N][Ring2][Ring1][=Branch2][Ring1][=Branch1],1
|
| 142 |
-
COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,[C][O][C][=C][C][=C][C@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@][Ring1][N][Branch1][#Branch1][C][C][N][Ring1][=C][C][C@H1][Ring2][Ring1][Ring2][O][Ring1][=Branch2],1
|
| 143 |
-
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,[C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@@H1][Ring1][=C][Ring1][#Branch1],1
|
| 144 |
-
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O,[C][C][Branch1][C][C][C@H1][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O],0
|
| 145 |
-
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.[Cl],[C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S].[ClH0],0
|
| 146 |
-
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,[C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][Branch1][C][Br][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][=Branch1][C][C@H1][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch1][Ring2][Ring1][#C],0
|
| 147 |
-
CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1,[C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br].[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],0
|
| 148 |
-
CCC(C)C(N)C1=NC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1,[C][C][C][Branch1][C][C][C][Branch1][C][N][C][=N][C][Branch2][O][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][C][C][N][N][C][Ring2][Branch1][Branch2][=O][C@@H1][Branch1][C][C][C][C][C][S][Ring2][#Branch1][=C],0
|
| 149 |
-
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][Branch1][C][C][O],0
|
| 150 |
-
O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1,[O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N],0
|
| 151 |
-
O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1.[Cl-].[H+],[O][=C][C][S][C][Branch2][Ring2][=Branch1][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2][N][Ring2][Ring1][N].[Cl-1].[H+1],1
|
| 152 |
-
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][Branch2][O][C],1
|
| 153 |
-
O=c1cc[nH]nc1,[O][=C][C][=C][NH1][N][=C][Ring1][=Branch1],1
|
| 154 |
-
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P],0
|
| 155 |
-
CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,[C][C][/C][=Branch1][P][=C][Branch1][Ring1][/C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0
|
| 156 |
-
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N],0
|
| 157 |
-
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C],0
|
| 158 |
-
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,[N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S],0
|
| 159 |
-
NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[N][C][C@H1][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][N],1
|
| 160 |
-
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],1
|
| 161 |
-
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C],1
|
| 162 |
-
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1],0
|
| 163 |
-
CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,[C][O][C@H1][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@@H1][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring2][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][S][C][=Branch1][C][=O][C@H1][Ring2][Ring2][Branch1][O][C@H1][C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][N],1
|
| 164 |
-
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,[O][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],1
|
| 165 |
-
CCC1(c2ccccc2)C(=O)NCNC1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][C][Ring1][=N][=O],1
|
| 166 |
-
OCCN1CCN(CC/C=C2/c3ccccc3COc3ccc(Cl)cc32)CC1,[O][C][C][N][C][C][N][Branch2][Ring1][N][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch2],1
|
| 167 |
-
OCCC1CCN(CC/C=C2\c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,[O][C][C][C][C][C][N][Branch2][Ring2][=Branch1][C][C][/C][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N],1
|
| 168 |
-
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1],0
|
| 169 |
-
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring1][P][Cl],0
|
| 170 |
-
NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=N][S][Ring1][=Branch2][=Branch1][C][=O][=O],0
|
| 171 |
-
OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O,[O][C][C@H1][O][C@@H1][Branch1][S][N][C][=N][C][=C][Ring1][Branch1][N][C][=N][C][C@H1][Ring1][#Branch1][O][C][C@@H1][Ring1][S][O],1
|
| 172 |
-
COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],0
|
| 173 |
-
c1ccc(C2(N3CCCCC3)CCCCC2)cc1,[C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C],1
|
| 174 |
-
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1],0
|
| 175 |
-
CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1],0
|
| 176 |
-
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][C][C][Branch2][Ring1][O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S],0
|
| 177 |
-
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],0
|
| 178 |
-
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring1][#C],0
|
| 179 |
-
CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+],[C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1].[Na+1],0
|
| 180 |
-
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],1
|
| 181 |
-
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,[C][O][C][=C][C][Branch2][Branch1][#Branch2][C@@H1][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][Ring2][Ring1][N][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O],0
|
| 182 |
-
CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,[C][N][C][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Branch1],1
|
| 183 |
-
O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1,[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],1
|
| 184 |
-
FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCC3OCCCO3)CC1)c1ccccc1S2.O=C(O)CCC(=O)O,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch2][C][C][C][N][C][C][N][Branch1][O][C][C][C][O][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][N].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O],1
|
| 185 |
-
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,[C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][Branch1][C][I][=C][Ring1][S],0
|
| 186 |
-
Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN,[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O].[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O].[N][C][C][N],0
|
| 187 |
-
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O],0
|
| 188 |
-
O=c1ncnc2[nH][nH]cc1-2,[O][=C][N][=C][N][=C][NH1][NH1][C][=C][Ring1][=Branch2][Ring1][Branch1],0
|
| 189 |
-
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Branch1][C][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][C][C][S][C][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][N][Ring1][Branch2][C][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],1
|
| 190 |
-
CN(C)Cc1ccc(CSCCNC2N=CC=C2[N+](=O)[O-])o1,[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][S][C][C][N][C][N][=C][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][O][Ring2][Ring1][C],0
|
| 191 |
-
CN(C)Cc1ccnc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)c1,[C][N][Branch1][C][C][C][C][=C][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][N][=C][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C][=C][Ring2][Ring1][Branch1],1
|
| 192 |
-
O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1,[O][=S][=Branch1][C][=O][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C],1
|
| 193 |
-
CN(C)Cc1ccc(CSCCNc2[nH]cc(Cc3ccccc3)c2[N+](=O)[O-])o1,[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][S][C][C][N][C][NH1][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N+1][=Branch1][C][=O][O-1][O][Ring2][Ring1][=Branch2],1
|
| 194 |
-
CN(C)Cc1ccc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)o1,[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][N][=C][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C][O][Ring2][Ring1][Ring2],1
|
| 195 |
-
CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,[C][N][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1],1
|
| 196 |
-
Nc1ccc(-c2nc3ccc(O)cc3s2)cc1I,[N][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][S][I],1
|
| 197 |
-
CN(C)c1cc(-c2nc(N)n[nH]2)ccn1,[C][N][Branch1][C][C][C][=C][C][Branch1][O][C][=N][C][Branch1][C][N][=N][NH1][Ring1][=Branch1][=C][C][=N][Ring1][N],0
|
| 198 |
-
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.O,[C][C][N][C][C][N][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=O].[O],1
|
| 199 |
-
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S][C][C][Ring2][Ring1][=Branch1],1
|
| 200 |
-
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1,[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][O][C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S],1
|
| 201 |
-
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,[N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=N][Ring1][#C],1
|
| 202 |
-
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],1
|
| 203 |
-
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][=O],1
|
| 204 |
-
CN(C)[C@@H]1C(=O)/C(=C(/O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=C][=C][Branch1][C][/O][N][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][Ring2],1
|
| 205 |
-
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,[C][C][N][C][C][N][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][=Branch2][=O],1
|
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bbbp_train.csv
DELETED
|
The diff for this file is too large to render.
See raw diff
|
|
|
bbbp_valid.csv
DELETED
|
@@ -1,205 +0,0 @@
|
|
| 1 |
-
smiles,selfies,target
|
| 2 |
-
CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1.[Cl-].[H+],[C][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C].[Cl-1].[H+1],1
|
| 3 |
-
CCOC1c2ccccc2C(=O)N(C)c2ccccc21,[C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],1
|
| 4 |
-
CCNC1=Nc2ccc(Cl)cc2C(c2ccccc2)S1,[C][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P],1
|
| 5 |
-
CN1CCC2=C(CC1)c1ccccc1N(C)c1ccccc12,[C][N][C][C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],1
|
| 6 |
-
CC1OC2(CCCCC2Oc2cccc(Cl)c2)NC1=O,[C][C][O][C][Branch2][Ring1][Ring2][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][Ring2][Ring1][C][=O],1
|
| 7 |
-
CCN(CC)C(=O)[C@H]1[C@H](C(=O)N(CC)CC)[C@H]2C=C[C@@H]1C2,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][C@H1][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C@H1][C][=C][C@@H1][Ring1][=N][C][Ring1][Branch1],1
|
| 8 |
-
CCOC(=O)N(Cc1ccccc1)C1CC1,[C][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],1
|
| 9 |
-
COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][N][C][C][Branch1][C][O][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][Ring1][#Branch1],1
|
| 10 |
-
c1cc2c(c(N3CCNCC3)c1)OCCO2,[C][=C][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N][O][C][C][O][Ring1][=C],1
|
| 11 |
-
Fc1ccc(-c2ccc(CN3CCN(c4cccc5ccoc45)CC3)[nH]2)cc1,[F][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][NH1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],1
|
| 12 |
-
CCN(CC)C/C=C1/c2ccccc2Nc2cc(Cl)ccc21,[C][C][N][Branch1][Ring1][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#C],1
|
| 13 |
-
CC1=NN(c2ccccc2)C(=O)C1,[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N],1
|
| 14 |
-
CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCC[C@H]1N(C)C,[C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C],1
|
| 15 |
-
O=C(CN1CCCC1=O)NNC(=O)CN1CCCC1=O,[O][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O],1
|
| 16 |
-
O=C(c1ccc(F)cc1)C1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][O],1
|
| 17 |
-
CNCCC(Oc1cccc2ccccc12)c1cccs1,[C][N][C][C][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],1
|
| 18 |
-
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,[C][C][N][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O],1
|
| 19 |
-
O=C(NCCc1ccc(O)c(O)c1)C12CC3CC(CC(C3)C1)C2,[O][=C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],1
|
| 20 |
-
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.[Cl-].[H+],[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2].[Cl-1].[H+1],1
|
| 21 |
-
CCCC(=O)O[C@]1(C(C)=O)CCC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,[C][C][C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch2][C],1
|
| 22 |
-
CC12NC(Cc3ccccc31)c1ccccc12,[C][C][N][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],1
|
| 23 |
-
CCc1c(OC)nc2nc(C(=O)c3ccccc3)cn2c1C,[C][C][C][C][Branch1][Ring1][O][C][=N][C][=N][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][=N][C][=Ring2][Ring1][Ring1][C],1
|
| 24 |
-
O=C1CN2C(=O)CCC2N1,[O][=C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][N][Ring1][=Branch2],1
|
| 25 |
-
CN1CCC(C)(CN2c3ccccc3Sc3ccccc32)C1,[C][N][C][C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Branch1],1
|
| 26 |
-
Fc1ccc(C(CCCN2CCN(CCNc3ccccc3)CC2)c2ccc(F)cc2)cc1,[F][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][S],1
|
| 27 |
-
CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2,[C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@@H1][Ring2][Ring1][Branch1][C@@][Ring2][Ring1][Branch2][C][O][Ring1][Ring1],1
|
| 28 |
-
c1ccc(C2(c3ccccc3)OC[C@H]([C@@H]3CCCCN3)O2)cc1,[C][=C][C][=C][Branch2][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1],1
|
| 29 |
-
c1ccc(C2CN=C3NCCN32)cc1,[C][=C][C][=C][Branch1][=N][C][C][N][=C][N][C][C][N][Ring1][Branch1][Ring1][Branch2][C][=C][Ring1][=C],1
|
| 30 |
-
c1ccc([C@@H]2CN3CCSC3=N2)cc1,[C][=C][C][=C][Branch1][=N][C@@H1][C][N][C][C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring1][=C],1
|
| 31 |
-
CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=C][C],1
|
| 32 |
-
Cc1cccc(Cc2cnc[nH]2)c1C,[C][C][=C][C][=C][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][N][C],1
|
| 33 |
-
O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,[O][=C][C][N][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],1
|
| 34 |
-
OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1,[O][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],1
|
| 35 |
-
O=C1NC(=O)C2(c3ccc(Cl)cc3)CC12,[O][=C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][Ring1][#Branch2],1
|
| 36 |
-
OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1,[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=N][C][=C][Ring1][=Branch1],1
|
| 37 |
-
C/C(=C1/CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,[C][/C][=Branch1][N][=C][/C][C][O][C][=Branch1][C][=O][S][Ring1][#Branch1][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],1
|
| 38 |
-
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C45CC4CC[C@]5(C)[C@H]3CC[C@]12C,[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],1
|
| 39 |
-
O=C(Nc1ccccc1)OCC1(COC(=O)Nc2ccccc2)CCCC1,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][S][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][S],1
|
| 40 |
-
CC1CC(OC(=O)C2CCC(=O)N2)CC(C)(C)C1,[C][C][C][C][Branch1][S][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][P],1
|
| 41 |
-
CN1C(=O)CCC1c1cccnc1,[C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],1
|
| 42 |
-
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C@H1][Branch1][C][C][C][C@H1][C@@H1][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][#Branch2][Ring2][Ring1][#C][C],1
|
| 43 |
-
CC1=C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12,[C][C][=C][C@@H1][C@H1][Branch2][Branch1][Ring2][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C@@H1][Branch1][C][C][C@][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C@@][Branch1][C][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring2][#C][Ring1][S],1
|
| 44 |
-
CCC12CCN(CC3CCC3)C(Cc3ccc(O)cc31)C2(C)C,[C][C][C][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring2][Ring1][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C],1
|
| 45 |
-
CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,[C][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1
|
| 46 |
-
C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,[C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][C@@H1][C@@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],1
|
| 47 |
-
O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1,[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N],1
|
| 48 |
-
CN(C)CCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21,[C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][P],1
|
| 49 |
-
Clc1cccc(Cl)c1NC1=NCCO1,[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=N][C][C][O][Ring1][Branch1],1
|
| 50 |
-
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],1
|
| 51 |
-
CN1CCC2=C(CC1)c1cc(C#N)ccc1Sc1ccccc12,[C][N][C][C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],1
|
| 52 |
-
CC1(C)O[C@@H]2C[C@H]3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C2CC2)O1,[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@][Ring2][Ring1][#Branch1][Branch1][S][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][Ring2][Ring2][Ring2],1
|
| 53 |
-
CN(C(=O)CNC1CC1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl,[C][N][Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1
|
| 54 |
-
COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC,[C][O][C][=C][C][Branch1][P][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C],1
|
| 55 |
-
CC(C)N[C@H]1C2CCC(CC2)[C@]1(O)c1ccc(Cl)c(Cl)c1,[C][C][Branch1][C][C][N][C@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@][Ring1][Branch2][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],1
|
| 56 |
-
Clc1ccccc1C1=NCc2nnc(C3CCCCC3)n2-c2sc(Br)cc21,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][O][C][S][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][Ring2][Ring1][Ring2],1
|
| 57 |
-
CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C@@H1][Ring1][O][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][=N][C],1
|
| 58 |
-
O=C(O)c1cc(=O)c2ccccc2o1,[O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O],1
|
| 59 |
-
OC[C@@H](O)[C@H]1OC2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,[O][C][C@@H1][Branch1][C][O][C@H1][O][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C@@H1][Ring1][=Branch2][C@H1][Ring1][N][O],1
|
| 60 |
-
Cc1cc(C)c(=O)[nH]n1,[C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][N][=Ring1][Branch2],1
|
| 61 |
-
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,[C][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
|
| 62 |
-
OC1OC(COCCOC(O)C(Cl)(Cl)Cl)C(OC2OC(COCCOCCOC(O)C(Cl)(Cl)Cl)CC(OC(O)C(Cl)(Cl)Cl)C2O)C(OCCOCCOC(O)C(Cl)(Cl)Cl)C1O,[O][C][O][C][Branch2][Ring1][C][C][O][C][C][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Branch2][Branch1][C][O][C][O][C][Branch2][Ring1][Branch1][C][O][C][C][O][C][C][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][C][Branch1][=C][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Ring2][Ring1][O][O][C][Branch2][Ring1][Ring2][O][C][C][O][C][C][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Ring2][Branch1][O][O],1
|
| 63 |
-
O=C1CN(C(=O)CN2CC(c3ccc(Cl)cc3)CC2=O)CCN1,[O][=C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][N][=O][C][C][N][Ring2][Ring1][=Branch1],1
|
| 64 |
-
NC(=O)CN1Cc2ccccc2OC1=O,[N][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O],1
|
| 65 |
-
O=C(O)C1CCN1C12CC3CC(CC(C3)C1)C2,[O][=C][Branch1][C][O][C][C][C][N][Ring1][Ring2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],1
|
| 66 |
-
CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2cc(Cl)ccc21,[C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1],1
|
| 67 |
-
CC12CCC(CC1=O)C2(C)C,[C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C],1
|
| 68 |
-
Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][P],1
|
| 69 |
-
CC1(C)OC(=O)Nc2ccc(Br)cc21,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][=N],1
|
| 70 |
-
CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,[C][C][N][C][C][N][Branch2][Ring1][S][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch2],1
|
| 71 |
-
C/C(=C(/CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,[C][/C][=Branch2][Branch1][=N][=C][Branch1][S][/C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][S][/C][Branch1][S][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][\C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],1
|
| 72 |
-
O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=N][C][C][C][N][C][C][N][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][Ring1][=N][C][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
|
| 73 |
-
O=C1C[C@H]2SC(C3(O)CN4C(=O)C[C@H]4S3)CN12,[O][=C][C][C@H1][S][C][Branch2][Ring1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][Ring1][=Branch2][C][N][Ring1][S][Ring1][=C],1
|
| 74 |
-
O=C(O)CCCCC1SCC2NC(=O)NC21,[O][=C][Branch1][C][O][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],1
|
| 75 |
-
O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],1
|
| 76 |
-
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO,[C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O],1
|
| 77 |
-
CCOC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2,[C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][P][C][C][C][C][Ring1][Branch1],1
|
| 78 |
-
[Cl].c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1,[ClH0].[C][=C][C][=C][Branch2][Ring1][O][C][N][C][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C][=C][Ring2][Ring1][Branch2],1
|
| 79 |
-
C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,[C][/C][=Branch2][Ring1][S][=C][Branch1][S][\C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],1
|
| 80 |
-
O=C1CNC(c2ccccc2)=c2c3c(sc2=N1)CCCC3,[O][=C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][S][C][C][C][C][Ring1][=Branch2],1
|
| 81 |
-
C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,[C][/C][=Branch2][Ring1][N][=C][Branch1][N][\C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],1
|
| 82 |
-
CCC1(C)CC(=O)NC(=O)C1,[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][=Branch2],1
|
| 83 |
-
Cc1nc2n(n1)C(N1CCN(C)CC1)=Nc1ccccc1C2,[C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],1
|
| 84 |
-
CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,[C][C][N][Branch1][Ring2][C][C][O][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C],1
|
| 85 |
-
O=c1[nH]c2ccccc2c(=O)n1CCN1C[C@H]2C[C@H](c3ccc(F)cc3)[C@H]2C1,[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][N][C][C@H1][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][Ring1][=C],1
|
| 86 |
-
CN(CCc1cc2cccc3c2n1-c1ccccc1CC3)Cc1ccccc1,[C][N][Branch2][Ring1][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1
|
| 87 |
-
c1ccc2c(c1)cc1n2CCCNC1,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][Ring1][=Branch1][C][C][C][N][C][Ring1][#Branch1],1
|
| 88 |
-
c1ccc2c(c1)CCN1CCNCC21,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][C][N][C][C][Ring1][O][Ring1][=Branch1],1
|
| 89 |
-
O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1,[O][=C][N][C][C][N][Ring1][Branch1][C][C][C][N][Branch1][P][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C],1
|
| 90 |
-
OC(c1ccccc1)(c1ccccc1)C1CCNCC1,[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1],1
|
| 91 |
-
O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,[O][=C][Branch1][P][C][C][C][N][C][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
|
| 92 |
-
Nc1ccc(S(=O)(=O)N2CC3CCC(CC3)C2)cc1,[N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C],1
|
| 93 |
-
O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2COc3ccccc3O2)CC1,[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring1][P],1
|
| 94 |
-
O=C1C(O)=C(O)OC1C(O)CO,[O][=C][C][Branch1][C][O][=C][Branch1][C][O][O][C][Ring1][#Branch1][C][Branch1][C][O][C][O],1
|
| 95 |
-
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,[O][=C][C][C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=N],1
|
| 96 |
-
COc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(c2ccccc2OC)CC1,[C][O][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][=Branch2][C][=C][Ring1][=N][O][C][C][C][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=C],1
|
| 97 |
-
COc1ccc(C(=O)N2CCCC2=O)cc1,[C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=C],1
|
| 98 |
-
CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1],1
|
| 99 |
-
Nc1cccc(-n2ccccc2=O)c1,[N][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=C][Ring1][=N],1
|
| 100 |
-
CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,[C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],1
|
| 101 |
-
CC(C)n1cc2c3c(cccc31)C1C[C@@H](C(=O)NC3CCCCC3)CN(C)C1C2,[C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][S][C][Ring2][Ring1][Branch2],1
|
| 102 |
-
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][C@@H1][Ring1][=Branch2][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][N][C],1
|
| 103 |
-
CC12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=CC43C)[C@@H]1C[C@H]1O[C@@](C)(c3ccccc3)O[C@]12C(=O)CO,[C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Ring1][N][C][C@@H1][Ring2][Ring1][C][C][C@H1][O][C@@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@][Ring1][N][Ring2][Ring1][#C][C][=Branch1][C][=O][C][O],1
|
| 104 |
-
O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O],1
|
| 105 |
-
CC(=O)NCCn1c(C)cc(C=O)c1C,[C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][C],1
|
| 106 |
-
O=C1CCC2(CCC(=O)c3ccccc32)C(=O)N1,[O][=C][C][C][C][Branch1][P][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=Branch1][C][=O][N][Ring1][P],1
|
| 107 |
-
CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.[Cl-].[H+],[C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=O][C][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][N].[Cl-1].[H+1],1
|
| 108 |
-
CCCN(CCC)C1Cc2cccc3cc(O)cc(c23)C1,[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][C][=Branch1][=Branch1][=C][Ring1][O][Ring1][#Branch1][C][Ring1][=C],1
|
| 109 |
-
O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2,[O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],1
|
| 110 |
-
O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2,[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],1
|
| 111 |
-
CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,[C][C][=Branch1][C][=O][S][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1
|
| 112 |
-
CC(=O)OCC(=O)OCC/C(SC(=O)c1ccco1)=C(/C)N(C=O)Cc1cnc(C)nc1N,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][/C][Branch1][=N][S][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][/C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],1
|
| 113 |
-
C[C@H]1CCCC[C@@]1(c1cccs1)N1CCCCC1,[C][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1],1
|
| 114 |
-
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.[Cl-].[H+],[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch2][Ring1][Ring1][/C][Branch1][C][C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][Branch2][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2].[Cl-1].[H+1],0
|
| 115 |
-
[C-]#[N+]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(O)cc1)[N+]#[C-],[C-1][#N+1][C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N+1][#C-1],0
|
| 116 |
-
CC1=C/C(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)/C=C\C(=O)NC/C=C\1,[C][C][=C][/C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][=N][C][=Branch1][Branch1][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][/C][=C][\C][=Branch1][C][=O][N][C][/C][=C][-\Ring2][Ring2][Branch1],0
|
| 117 |
-
CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1,[C][C][C][C][C@@H1][C][C][=Branch1][C][=O][C@][Branch1][C][O][O][C@@H1][C@@H1][Branch1][Ring1][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C@@H1][Ring1][P][O][Ring2][Ring1][=Branch1],0
|
| 118 |
-
CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1,[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][C][Branch1][C][C][C][=C][Ring2][Ring1][=N],0
|
| 119 |
-
CC1(C)SC2C(NC(=O)CSc3ccccc3)C(=O)N2C1C(=O)O,[C][C][Branch1][C][C][S][C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O],0
|
| 120 |
-
CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch2][=C][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Ring2][Ring1][P][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring2][=Branch1][=C][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch2][#Branch1][O],0
|
| 121 |
-
C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,[C][C@][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][Ring1][P][=Branch1][C][=O][=O],0
|
| 122 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],0
|
| 123 |
-
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,[C][=C][C][C@@H1][/C][=C][Branch1][C][\C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C],0
|
| 124 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O].[C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][Ring1][N][=Branch1][C][=O][=O],0
|
| 125 |
-
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CCS(=O)C3)S[C@H]12,[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][N][S][C][C][C][S][=Branch1][C][=O][C][Ring1][=Branch1][S][C@H1][Ring2][Ring1][C][Ring1][#C],0
|
| 126 |
-
COC1C(O)CC(=O)OC(C)C/C=C/C=C/C(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,[C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][/C][=C][/C][=C][/C][Branch2][Ring1][Ring2][O][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][O][Ring1][#Branch2][C][Branch1][C][C][C][C][Branch1][Ring2][C][C][=O][C][Ring2][Ring2][C][O][C][O][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][O][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][#Branch2][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring2][Ring1][Branch1][O],0
|
| 127 |
-
CC(=O)OC1/C=C/C(C)=C/CC(O)/C=C/C(C)=C/C(NC(=O)C(C)=O)C2(C)C(=O)OC(C1)C(C)C2=O,[C][C][=Branch1][C][=O][O][C][/C][=C][/C][Branch1][C][C][=C][/C][C][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch1][C][Ring2][Ring1][N][C][Branch1][C][C][C][Ring1][#Branch2][=O],0
|
| 128 |
-
COC1CCCC2C1=C(C(=O)[O-])N1C(=O)C(C(C)O)C21,[C][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][C][Ring1][=C][Ring1][Branch2],0
|
| 129 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=N][C][C][C][N][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#C][C@H1][Ring2][Ring2][Ring1][C][=Branch1][C][=O][O],0
|
| 130 |
-
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O,[C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Branch1][=Branch1][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][O][C@H1][C][C@@H1][O][C@H1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring1][N][C@H1][Branch1][C][C][O][Ring1][P][C@H1][Branch1][C][C][O][Ring2][Ring1][N][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring2][#Branch2][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring2][Ring1][N][=O],0
|
| 131 |
-
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)S[C@H]12.[Na+],[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][S][C@H1][Ring1][S][Ring1][=N].[Na+1],0
|
| 132 |
-
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring1][#C][C][=C][Branch1][#C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][=Branch1][C],0
|
| 133 |
-
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C3CCCC3)CC2)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][Ring1][Branch2][C][Ring1][N][=O][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][/N][N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][C][=Branch1][=Branch1][=C][Ring2][Ring1][#Branch1][O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][N][C],0
|
| 134 |
-
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,[C][O][C][C][=C][O][C][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring1][P][C][Branch1][=C][C][=N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][O][C][Ring1][P][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Branch1][Branch2][C],0
|
| 135 |
-
CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)O4,[C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][=Branch1][=C][Ring1][Branch2][Ring1][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Branch1][=Branch2][O][/C][=C][/C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][Ring2][Ring2][=C][O][Ring2][Ring2][#Branch1],0
|
| 136 |
-
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][Ring1][Branch2][C][Ring1][N][=O][C][=N][C][Branch1][S][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][N][C][Ring1][=C][=C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][Branch2][C][C][Ring2][Ring2][=C][=O],0
|
| 137 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][O],0
|
| 138 |
-
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,[C][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
| 139 |
-
Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,[C][C][C][=N][N][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O],0
|
| 140 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3cnc(Nc4ccc(S(N)(=O)=O)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][NH1][C][Ring1][P][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring2][=Branch1][C@H1][Ring2][Ring2][#Branch2][C][=Branch1][C][=O][O],0
|
| 141 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccc(-c4ccc(S(=O)(=O)N(CCO)CCO)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+],[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][C][=C][Ring1][S][NH1][C][Ring2][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch2][C@H1][Ring2][Ring2][=C][C][=Branch1][C][=O][O-1].[Na+1],0
|
| 142 |
-
CC1(C)SC2C(N(C(=N)c3ccncc3)[C@H](C(=O)NC(=O)CN)c3ccccc3)C(=O)N2C1C(=O)O,[C][C][Branch1][C][C][S][C][C][Branch2][Ring2][=Branch1][N][Branch1][=N][C][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C][Ring2][Ring1][S][C][=Branch1][C][=O][O],0
|
| 143 |
-
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C@@H1][Ring1][S][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][#Branch2][O][C@H1][C][C][C][C][O][Ring1][=Branch1][C@H1][Branch1][C][C][O][Ring1][#C],0
|
| 144 |
-
CN(C)[C@@H]1C(=O)/C(=C(/O)NCNC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch2][Branch1][C][=C][Branch1][C][/O][N][C][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Branch1][=Branch1][Ring2][Ring1][Ring2],0
|
| 145 |
-
CN(C)[C@@H]1C(=O)/C(=C(/O)NCN2CCCC(C(=O)O)C2)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch1][=C][Branch1][C][/O][N][C][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring2][#Branch1][Ring2][Ring1][Ring2],0
|
| 146 |
-
CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,[C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][Branch2][=Branch1][O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch2][Ring2][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring2][N][C][Ring2][Ring1][=N][Branch1][C][C][C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][O][C@@H1][Ring1][Branch2][C][C@@H1][Ring2][Branch1][=Branch1][O],0
|
| 147 |
-
CC1(C)S[C@@H]2[C@H]([NH+]3C(=O)C(c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][N][NH1+1][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Ring1][=N][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O],0
|
| 148 |
-
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,[C][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][Branch1][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][=C][Branch1][C][O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C][O][C][Ring2][Ring2][Branch2][Branch1][C][C][C],0
|
| 149 |
-
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],0
|
| 150 |
-
CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,[C][O][C@@][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][O][C@@H1][Ring1][P][Ring2][Ring2][C],0
|
| 151 |
-
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,[C][O][C@@][C@H1][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][=C][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][N][C][Ring1][=Branch2][=O][N][Ring2][Ring1][C][C][C@@H1][N][C@@H1][Ring1][Ring1][Ring2][Ring1][=Branch1],0
|
| 152 |
-
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,[C][O][C][C][=Branch1][C][=O][O][C@][Branch2][Ring1][#Branch1][C][C][N][Branch1][C][C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][Branch1][C][C][C],0
|
| 153 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C@H1][Ring2][Ring1][S][C][=Branch1][C][=O][O],0
|
| 154 |
-
COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O],0
|
| 155 |
-
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[C][C][C][C][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][O][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P],0
|
| 156 |
-
N[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12)c1ccccc1.O,[N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][C][C][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1].[O],0
|
| 157 |
-
Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,[C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][Ring1][Branch1][C][C][C],0
|
| 158 |
-
C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@H]12.O,[C][C@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch1][S][C][C][N][=C][N][C][C@H1][Ring1][P][Ring1][=C].[O],0
|
| 159 |
-
CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][C][N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][C][N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][=Branch1][=N][=O],0
|
| 160 |
-
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,[C][C][=Branch1][C][=O][O][C@H1][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring1][P][C][C@@H1][Branch1][C][O][C@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Ring2][Ring1][Ring1][C][/C][Ring2][Ring1][#Branch1][=C][Branch1][=Branch2][\C][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][O],0
|
| 161 |
-
CC(C)CC(OC(=O)c1ccco1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,[C][C][Branch1][C][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O],0
|
| 162 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N=Cc3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][N][=C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C@H1][Ring2][Ring1][O][C][=Branch1][C][=O][O],0
|
| 163 |
-
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][S][C@H1][Ring1][S][Ring1][=N],0
|
| 164 |
-
CO[C@@]1(NC(=O)CSC(F)(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21.[Na],[C][O][C@@][Branch1][S][N][C][=Branch1][C][=O][C][S][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=N][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][O][C][O][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][#C].[Na],0
|
| 165 |
-
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1,[C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
| 166 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)C(Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O],0
|
| 167 |
-
CN(CCN(C)CN/C(O)=C1\C(=O)[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C1=O)CN/C(O)=C1\C(=O)[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C1=O,[C][N][Branch2][=Branch1][#Branch1][C][C][N][Branch1][C][C][C][N][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][Ring2][Ring1][N][=O][C][N][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][Ring2][Ring1][N][=O],0
|
| 168 |
-
CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)CC1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](OC4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1CC(O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4CC(C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O,[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C][C][C@@H1][Branch2][#Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2].[C][O][C@H1][C][C][Branch2][#Branch1][=N][O][C@H1][C@H1][Branch1][C][C][O][C@@H1][Branch2][=Branch1][O][O][C@@H1][/C][Branch1][C][C][=C][/C][C@@H1][C][C][Branch2][Ring1][#Branch2][C][C@][Branch2][Ring1][C][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][#Branch2][O][Ring1][#C][O][C][=Branch1][C][=O][C@@H1][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][O][C][/C][=Branch1][=Branch2][=C][\C][=C][\C@@H1][Ring2][Ring2][Branch1][C][C@][Ring1][#Branch2][Ring1][S][O][C][C@@H1][Ring2][Ring2][S][O][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][#Branch2][O],0
|
| 169 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O],0
|
| 170 |
-
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.[Cl],[C][C][C@H1][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][C@H1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][=C].[ClH0],0
|
| 171 |
-
C/C=C/C=C/C1OC(O)(C(CC)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2OC(/C=C/C=C/C=C(\C)C(=O)c3c(O)n(C)ccc3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C,[C][/C][=C][/C][=C][/C][O][C][Branch1][C][O][Branch2][=Branch1][#Branch1][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][/C][=C][/C][=C][Branch1][C][\C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][O][C][Branch2][Ring1][=N][/C][=C][/C][=C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][Branch1][C][C][C][=C][C][Ring1][Branch2][=O][C][Branch1][C][O][C][Ring2][Ring1][Branch2][O][C][Branch1][C][O][C][Branch2][Ring2][O][O][C][O][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][O][C][O][C][Branch1][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Ring1][#Branch2][O][C][C][Branch1][Ring1][O][C][C][Ring2][Ring1][=Branch1][O][C][Ring2][=Branch1][#Branch2][Branch1][C][C][C],0
|
| 172 |
-
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,[C][C][=Branch1][C][=O][O][C@@][C][O][C@@H1][Ring1][Ring2][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch2][Ring1][Branch2][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Branch1][Ring1][Ring2][Ring2][N][C][Ring2][Ring2][#Branch1][Branch1][C][C][C],0
|
| 173 |
-
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O,[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C@@H1][N][C@@H1][Branch1][#Branch1][C][O][C][C][O][C][O][C@H1][Branch1][Branch1][C@H1][Ring1][N][C][C@][Ring2][Branch1][=Branch1][Branch1][C][C][O],0
|
| 174 |
-
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,[O][C][C][N][Branch1][Ring2][C][C][O][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=N],0
|
| 175 |
-
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,[C][O][C][=C][C][=C][Branch2][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2][O],0
|
| 176 |
-
Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O,[C][C][=C][O][C][=C][Branch1][C][C][C][=C][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][S][C][=C][Ring2][Ring2][O][N][=C][Ring2][Ring2][#C][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][S][C][=C][Branch1][C][N][C][Ring2][#Branch1][Branch2][=O],0
|
| 177 |
-
CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,[C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],0
|
| 178 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O],0
|
| 179 |
-
CC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@@H](N)C1=O,[C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=N][O][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Branch1][C][N][C][Ring2][Ring1][#Branch2][=O],0
|
| 180 |
-
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Ring2][Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][C][S][C][=C][N][=N][S][Ring1][Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0
|
| 181 |
-
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS(=O)[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Ring2][=Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][S][=Branch1][C][=O][C@H1][Ring2][Ring1][C][Ring1][#C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0
|
| 182 |
-
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/Sc3n[nH]c(=O)c(=O)n3CC=O)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Branch1][Branch1][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Branch1][/C][=C][/S][C][=N][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=O][C][S][C@H1][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0
|
| 183 |
-
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Ring2][=N][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=C][C][S][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][S][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0
|
| 184 |
-
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Ring2][#Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][N][C][N][N][=N][C][Branch1][C][C][=N][Ring1][=Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0
|
| 185 |
-
COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3C=CCC=C3)C2SC1,[C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][C][C][=C][Ring1][=Branch1][C][Ring1][S][S][C][Ring2][Ring1][#Branch1],0
|
| 186 |
-
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)[C@H]2SC1,[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=N][C][C][C][N][Ring1][=Branch1][C][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][S][C][Ring2][Ring1][N],0
|
| 187 |
-
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1,[C][C][=C][C][=Branch1][C][=O][C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][NH1][Ring2][Ring2][=Branch2],0
|
| 188 |
-
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(-c4ccccc4Cl)noc3C)[C@H]2SC1,[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][C][=Ring1][N][C][C@H1][Ring2][Ring1][Branch1][S][C][Ring2][Ring1][N],0
|
| 189 |
-
CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1,[C][N][Branch1][C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][=Branch1],0
|
| 190 |
-
CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,[C][O][C@@][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=Branch1][=C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][S][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring2][C],0
|
| 191 |
-
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Branch1][Branch1][/C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][Branch1][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][Ring1][#Branch2][C][S][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0
|
| 192 |
-
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Ring2][=Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0
|
| 193 |
-
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CS[C@H]12,[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S],0
|
| 194 |
-
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Ring2][=Branch2][\C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][/C][=C][\C][S][C][=N][C][=Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0
|
| 195 |
-
Cc1nnc(SCC2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)C(NC(=O)C(OC(=O)C(C)N)c4ccccc4)C3SC2)s1,[C][C][=N][N][=C][Branch2][=Branch1][Branch1][S][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][S][C][Ring2][Ring2][Ring2][S][Ring2][Ring2][O],0
|
| 196 |
-
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1,[C][C][=N][N][=C][Branch2][Branch1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C@H1][Ring2][Ring1][C][S][C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][S],0
|
| 197 |
-
NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc(O)cc1,[N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][C][S][C][C][=N][NH1][N][=Ring1][Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0
|
| 198 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][O][C@H1][Ring2][Ring1][#C][C][=Branch1][C][=O][O],0
|
| 199 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C@H1][Ring2][Ring1][N][C][=Branch1][C][=O][O],0
|
| 200 |
-
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,[C][C][Branch1][C][C][C][O][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],0
|
| 201 |
-
CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O,[C][N][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][C][C@@H1][Branch1][C][N][C@H1][Branch2][Ring1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][Ring1][=Branch2][N][O][C@@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring2][C][O],0
|
| 202 |
-
CC1(C)S[C@@H]2C(NC(=O)[C@H](NC(=O)c3c[nH]c4cccnc4c3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=N][C@H1][Ring2][Ring1][P][C][=Branch1][C][=O][O],0
|
| 203 |
-
CC1(C)S[C@@H]2[C@H](NC(=O)C34C[C@@H]5C[C@@H](CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C@@H1][C][C@@H1][Branch1][=C][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O],0
|
| 204 |
-
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][S][O],0
|
| 205 |
-
CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,[C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch2][O][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch2][Ring1][P][O][C][C][C][Branch1][C][O][C][Branch1][S][O][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][Branch2][C][Branch1][C][C][O][Ring1][P][C][Branch1][C][C][O][Ring2][Ring1][N][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Branch1][Ring2][C][=Branch1][C][=O][O][C],0
|
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|
zpn--bbbp/csv-test.parquet
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:73b6dd485579fc8acc9d7d75553f497e5e3d1a5c8f6af3b629a8dd3689a0065b
|
| 3 |
+
size 21763
|
zpn--bbbp/csv-train.parquet
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:8742ace71cf02bbef6c99cd300849ddee5681075c57e359747bcf1de3b46e530
|
| 3 |
+
size 108706
|
zpn--bbbp/csv-validation.parquet
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:a4b25e44d34ccc8fbce87d5d5d717d62420764bb72ae677dad637b6481ff106f
|
| 3 |
+
size 26310
|