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  1. .gitattributes +0 -54
  2. README.md +0 -110
  3. bace_classification_test.csv +0 -153
  4. bace_classification_train.csv +0 -0
  5. bace_classification_valid.csv +0 -152
  6. zpn--bace_classification/csv-test.parquet +3 -0
  7. zpn--bace_classification/csv-train.parquet +3 -0
  8. zpn--bace_classification/csv-validation.parquet +3 -0
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README.md DELETED
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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: bace_classification
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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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-
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- # Dataset Card for bace_classification
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-
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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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-
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- ## Dataset Description
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-
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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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-
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- ### Dataset Summary
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-
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- `bace_classification` is a dataset included in [MoleculeNet](https://moleculenet.org/). This dataset consists of qualitative (binary label) binding binding results for a set of inhibitors of human β-secretase 1(BACE-1).
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-
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- ## Dataset Structure
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-
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- ### Data Fields
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-
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- Each split contains
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-
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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`: the binary label binding results
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-
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- ### Data Splits
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-
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- The dataset is split into an 80/10/10 train/valid/test split using scaffold split.
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-
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- ### Source Data
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-
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- #### Initial Data Collection and Normalization
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-
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- Data was originially generated by the Pande Group at Standford
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-
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- ### Licensing Information
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-
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- This dataset was originally released under an MIT license
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-
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- ### Citation Information
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-
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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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-
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- url = {https://arxiv.org/abs/1703.00564},
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-
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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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-
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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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-
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- title = {MoleculeNet: A Benchmark for Molecular Machine Learning},
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-
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- publisher = {arXiv},
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-
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- year = {2017},
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-
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- copyright = {arXiv.org perpetual, non-exclusive license}
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- }
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- ```
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-
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- ### Contributions
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-
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- Thanks to [@zanussbaum](https://github.com/zanussbaum) for adding this dataset.
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- Cc1cc(C2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O,[C][C][=C][C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][=C][Ring1][O][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1][=C][N][Branch1][C][C][C][Ring2][Ring1][=N][=O],1
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- CC1(C)OCc2ccc(C[NH2+]C3CS(=O)(=O)CC(Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)C3O)cc21,[C][C][Branch1][C][C][O][C][C][=C][C][=C][Branch2][Branch1][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][O][C][=C][Ring2][Ring2][Ring2][Ring2][Ring2][Branch2],1
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- CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1],1
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- CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(cc(-c4ccccn4)c3=O)C(=O)N1)CC1(CCC1)O2,[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Branch1][Ring2][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][P][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][#Branch2],1
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- CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)CNc4ccccc4)cc31)N(C)S(=O)(=O)CC2,[C][C][N][C][=C][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1],1
20
- CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring2][Branch1],1
21
- CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][=Branch2][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1],1
22
- CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccn3)C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][NH2+1][Ring1][N][C][Ring2][Ring2][=N][=O],1
23
- CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][C][Ring2][Ring2][=N][=O],1
24
- CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(cc(N4CCCC4)c3=O)C(=O)N1)CC1(CCC1)O2,[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Branch1][Ring1][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][S][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][N][Ring2][Ring1][O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][=Branch2],1
25
- CCn1cc(C2(c3cccc(NC(=O)c4ccccn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O,[C][C][N][C][=C][Branch2][Ring2][#C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch2][C][=C][Branch1][C][C][C][Ring2][Ring1][P][=O],1
26
- CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3ccccn3)C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][NH2+1][Ring1][=N][C][Ring2][Ring2][=C][=O],1
27
- CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccnc3)C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][NH2+1][Ring1][=N][C][Ring2][Ring2][=C][=O],1
28
- CC(C)c1cccc(C2([NH2+]CC(O)C3Cc4cccc(c4)OCCCCOc4cc(cc(N5CCCC5=O)c4)C(=O)N3)CC2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][=C][C][Branch2][Branch1][Branch1][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][O][C][=C][C][=Branch1][S][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=N][C][C][Ring2][Ring2][Ring2][=C][Ring2][Ring2][#Branch2],1
29
- [NH3+]CCc1ccc(O)c(C2CCCCC2)c1,[NH3+1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N],1
30
- Nc1ccc2cc(-c3ccsc3)ccc2n1,[N][C][=C][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][Ring1][O][=N][Ring1][#C],1
31
- CN(C(=O)CCc1cc2ccccc2nc1N)C1CCCCC1,[C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1],1
32
- Nc1nc2ccccc2cc1CCC(=O)NCC1CCCCC1,[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],1
33
- CN(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1,[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch2][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][=C][Ring2][Ring2][#Branch2],1
34
- CN1C(=[NH2+])NC(c2ccccc2)(c2ccccc2)C1=O,[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],1
35
- CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2[NH+]=C1N)C1CCCCC1,[C][N][Branch2][Ring2][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][NH1+1][=C][Ring1][P][N][C][C][C][C][C][C][Ring1][=Branch1],1
36
- CN1C(=[NH2+])NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O,[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Branch2][=O],1
37
- COc1cccc(CN2CC(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][N][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring1][=C][=O][=C][Ring2][Ring2][=Branch1],1
38
- COc1cccc(-c2cccc(C3(c4ccccc4)NC(=[NH2+])N(C)C3=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2],1
39
- CN1C(=O)C2CN(c3ccccc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][S][Ring1][=C][N][=C][Ring2][Ring1][=C][N],1
40
- CN1C(=O)CC(C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][N][=C][Ring2][Ring1][Branch1][N],1
41
- CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C([NH3+])CC(C)C(=O)Nc2ccc(F)cc2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][S],1
42
- CC(C)CC(NC(=O)C1CC(=O)NCCCCCCOC(=O)NC(C(C)C)C(=O)N1)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,[C][C][Branch1][C][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],1
43
- CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2[NH+]=C1N)C1CCCCC1,[C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][C][N][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][NH1+1][=C][Ring2][Ring1][C][N][C][C][C][C][C][C][Ring1][=Branch1],1
44
- CN1C(=O)C2CN(C(=O)c3ccccc3)CC2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][N][=C][Ring2][Ring1][#C][N],1
45
- COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][Ring2][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring2][=N],1
46
- CC#Cc1cncc(-c2cc(Cl)c(C3(C)CC(=O)N(C)C(=[NH2+])N3)s2)c1,[C][C][#C][C][=C][N][=C][C][Branch2][Ring2][C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][Ring1][#Branch2][S][Ring1][S][=C][Ring2][Ring1][=Branch1],1
47
- CC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C,[C][C][Branch1][C][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][C],1
48
- COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1,[C][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][NH2+1][Ring1][S][=C][Ring2][Ring2][=Branch1],1
49
- COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)c1,[C][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C],1
50
- Cc1cc(C)n(COC(=O)NC(CS(C)(=O)=O)C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCC(C)C)C(C)C)n1,[C][C][C][=C][Branch1][C][C][N][Branch2][=Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][N][=Ring2][Ring2][N],1
51
- CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],[C][C][Branch1][C][C][C][C][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],1
52
- CCCc1cc(=O)[nH]c(N)n1,[C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][Ring1][Branch2],0
53
- Cc1ccc(C)c(OCC(O)C[NH+]2CCOCC2)c1,[C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][O][C][C][Branch1][C][O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C],0
54
- Nc1ccc2ccccc2n1,[N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],0
55
- Nc1nccc2ccccc12,[N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0
56
- Nc1ncccc1CCc1cccc(Cl)c1,[N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],0
57
- Nc1nc2ccccc2nc1N1CCCC1,[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1],0
58
- Fc1ccc(CC2CC[NH2+]CC2)cc1,[F][C][=C][C][=C][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][=N],0
59
- Nc1ncccc1NCc1ccccc1,[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0
60
- C[N@@H+](Cc1cccc(CCc2cccnc2N)c1)Cc1ccco1,[C][N@@H1+1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#C][C][C][=C][C][=C][O][Ring1][Branch1],0
61
- Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1,[N][C][=N][C][Branch1][S][C][C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][C],0
62
- O=C(OC1CCOCC1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12,[O][=C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],0
63
- C[C@@]1(c2cccc(-c3cccnc3)c2)N=C(c2ccccc2)C(N)=[NH+]1,[C][C@@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=NH1+1][Ring2][Ring1][Branch2],0
64
- NC1=N[C@@]2(c3cccc(-c4cncnc4)c3)CCOC[C@H]2O1,[N][C][=N][C@@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][O][C][C@H1][Ring2][Ring1][C][O][Ring2][Ring1][Branch1],0
65
- Nc1cccc(CCc2ccc3cc[nH]c3c2)n1,[N][C][=C][C][=C][C][Branch1][S][C][C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring1][P],0
66
- COc1ccc([C@]2(C)CCSC(N)=N2)cc1,[C][O][C][=C][C][=C][Branch1][#C][C@][Branch1][C][C][C][C][S][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring1][=C],0
67
- CC1(C)Cc2ccccc2/C(=[NH+]/[C@@H](Cc2ccccc2)C(=O)[O-])N1,[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch2][Ring1][Ring1][=NH1+1][/C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring2][Ring1][#Branch1],0
68
- CN(C(=O)CCCn1c(N)nc2cc(Cl)ccc21)C1CCCCC1,[C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1],0
69
- N#CC1(OC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)CCCCC1,[N][#C][C][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][C][C][C][Ring2][Ring1][#Branch1],0
70
- COc1cccc(-c2cccc(CCc3cccc(N)n3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][=C][Ring1][#C][=C][Ring2][Ring1][Branch1],0
71
- Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O,[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][=C][Ring2][Ring1][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O],0
72
- O=C(O[C@H]1CCSc2ccc(Br)cc21)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12,[O][=C][Branch2][Ring1][Ring1][O][C@H1][C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],0
73
- CN1C(=N)N[C@](C)([C@@H]2C[C@H]2c2ccccc2)CC1=O,[C][N][C][=Branch1][C][=N][N][C@][Branch1][C][C][Branch1][=C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=O],0
74
- Nc1ncccc1NCc1cccc(-c2ccc3cc[nH]c3c2)c1,[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring1][#C],0
75
- CC[C@@H](CC(=O)NC1C2CC3CC(C2)CC1C3)n1c(N)nc2cc(Cl)ccc21,[C][C][C@@H1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],0
76
- COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)CCC(N)=[NH+]2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][P][C@@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][C][Branch1][C][N][=NH1+1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],0
77
- CC(C)C[C@@]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O,[C][C][Branch1][C][C][C][C@@][Branch1][C][C][N][C][=Branch1][C][=N][N][Branch2][Ring1][P][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][O][=O],0
78
- C[C@]1(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C(N)CCO1,[C][C@][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][NH1+1][=C][Branch1][C][N][C][C][O][Ring2][Ring1][Ring2],0
79
- Nc1ncccc1NCc1cc(-c2ccc3cc[nH]c3c2)ccc1OCc1ccccn1,[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],0
80
- O=C(O[C@H]1CCS(=O)(=O)c2ccc(Br)cc21)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12,[O][=C][Branch2][Ring1][=Branch2][O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][=N][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],0
81
- NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1,[N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0
82
- COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)C[C@@H](OC)C(N)=[NH+]2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C@@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C@@H1][Branch1][Ring1][O][C][C][Branch1][C][N][=NH1+1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],0
83
- CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][O][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][S],0
84
- CCCCCS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)c1,[C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S],0
85
- C[C@@H]1CCc2cccc(c2)C[C@@](C)([NH3+])C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1,[C][C@@H1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@][Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C][C][=C][C][=Branch2][Ring1][Ring2][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][C][Ring2][Ring1][#C],0
86
- C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1,[C][C@@H1][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH3+1][=C][C][Branch2][Ring1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
87
- CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(C(=O)c3ccccc3)CC[NH2+]2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][Ring1][=C][=C][Ring2][Ring2][Ring2],0
88
- CC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)Cn2ccc3ccccc32)cc1Cl,[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch2][C][/N][=C][Branch1][C][\N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][Cl],0
89
- O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H]([NH2+]Cc2cccc(C3CC3)c2)C1,[O][=S][=Branch1][C][=O][C][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][C][Ring2][Ring1][N],0
90
- CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2noc(=O)[n-]2)=[NH+]1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][N-1][Ring1][=Branch1][=NH1+1][Ring2][Ring1][O],0
91
- CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(N)=[NH2+])cc2)cc1,[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=NH2+1][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][S],0
92
- COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3nc(C)sc32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][NH1+1][=C][Branch1][C][N][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],0
93
- CN1C(=N)N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O,[C][N][C][=Branch1][C][=N][N][C@][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O],0
94
- NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1,[N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S],0
95
- CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1,[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1],0
96
- CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1,[C][C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=NH2+1][C][=C][Ring2][Ring1][=Branch2],0
97
- CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc(C#N)c(=O)[nH]2)=[NH+]1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=N][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][Ring1][=Branch2][=NH1+1][Ring2][Ring1][=C],0
98
- CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=[NH+]1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C@@H1][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][=NH1+1][Ring2][Ring1][N],0
99
- CN1CC(N)=[NH+][C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O,[C][N][C][C][Branch1][C][N][=NH1+1][C@][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][Ring2][Ring1][Branch2][=O],0
100
- CCc1ccnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,[C][C][C][=C][C][=N][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][=Branch1],0
101
- CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1,[C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][N][C][=Branch1][C][=O][C][=N][N][=N][N-1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],0
102
- CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@H]2CCC[NH2+][C@H]2C(=O)N[C@@H](C)C(=O)N1,[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][C][S][C][/C][=C][/C][S][C@H1][C][C][C][NH2+1][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1],0
103
- COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)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][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][Branch1][C][C][C],0
104
- CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CCCCC2)cc(N2CCCC2=O)c1,[C][C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring1][P],0
105
- CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)=[NH+]1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#C][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=NH1+1][Ring2][Ring1][S],0
106
- CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C,[C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][C][S][C][/C][=C][/C][S][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][C][Branch1][C][C][C],0
107
- CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)C)c3)[C@H]2O)ccc1O,[C][C][C][N][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][C][=C][C][Branch2][Ring2][=Branch1][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][O][=C][C][=C][Ring2][Ring1][O][O],0
108
- CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c4c(c3)C3(CCC(F)(F)CC3)CN4)[C@@H]2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Branch2][C][NH2+1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring2][Ring1][C][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][=C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][N][Ring1][=N][C@@H1][Ring2][Ring1][#Branch2][O][=C][Ring2][Ring2][Ring1],0
109
- COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@H](NS(C)(=O)=O)C[C@@H](C(=O)N[C@H](C)C2CCCCC2)C1,[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][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1],0
110
- CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[N@@H+](Cc3ccccc3)CC[NH2+]2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][Ring1][=N][=C][Ring2][Ring2][Ring1],0
111
- CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1,[C][C][C][C][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],0
112
- CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(C(=O)c2ccccc2)c1)S(C)(=O)=O,[C][N][Branch2][Branch1][#Branch1][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O],1
113
- C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H]2C[C@@H]2C(N)=[NH+]1,[C][C@@][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][N][=NH1+1][Ring2][Ring1][=Branch2],1
114
- CC#Cc1cncc(-c2cccc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)c2)c1,[C][C][#C][C][=C][N][=C][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Branch1][C@][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Branch1][C][C][C][Branch1][C][N][=NH1+1][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],1
115
- Cc1cc2cc(c1)[C@@H](O)[NH2+][C@@H](c1ccccc1)C/C=C/COC[C@@H]([C@H](O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][/C][=C][/C][O][C][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring2][Branch1][=O],1
116
- O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1,[O][=C][Branch2][Ring2][#Branch1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring2][Ring1][C],1
117
- CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1CCCCC1)C(=O)[O-],[C][C][Branch1][C][C][C][C@H1][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],1
118
- C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2[NH2+]C(C)(C)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C@@H1][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][NH2+1][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
119
- CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],1
120
- COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,[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][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],1
121
- CCC[N@H+]1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(C)C)c1)C2=O,[C][C][C][N@H1+1][C][C][C][C@@][Ring1][Branch1][C][C][N][Branch2][Ring2][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][S][=O],1
122
- COC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)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][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C],1
123
- CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl,[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][#Branch2][Cl],1
124
- CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Cc2nn(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Ring1][S],1
125
- COc1cccc(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F,[C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][=C][C][=C][C][Branch2][Ring2][C][C@@][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1+1][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C][F],1
126
- CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-],[C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O-1],1
127
- CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1,[C][C][Branch1][C][C][C@H1][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][N],1
128
- CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2,[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring1][S],1
129
- CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][Ring2],1
130
- CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][S],1
131
- C[C@@]1([NH3+])Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O,[C][C@@][Branch1][C][NH3+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][C][=C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring1][=C][C][O][C][Ring2][Ring2][=Branch1][=O],1
132
- CCC[C@H]1CN(Cc2ccc(CN3C(=N)N[C@](CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1,[C][C][C][C@H1][C][N][Branch2][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=N][N][C@][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring2][Ring2],1
133
- CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc1c32,[C][C][N][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Ring2][Ring2][Branch2][=C][Ring2][Ring1][=C][Ring2][Ring2][=Branch1],1
134
- CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](CC3=CC=CCC3)[C@H](O)C[NH2+]Cc3cccc(OC)c3)cc21,[C][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][Ring2][Ring2][Ring2][#Branch1],1
135
- CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2,[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][S][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][Ring1][P][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring1][#C],1
136
- C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,[C][C@@H1][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],1
137
- CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CCc2n[nH]cc2C1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C@@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring2][Ring1][Ring1],1
138
- COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=[NH+]2)cc1C,[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][Ring2][C@@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][C][C][Branch1][C][N][=NH1+1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][C],1
139
- C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
140
- CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1,[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C],1
141
- CCCC[NH2+]C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C,[C][C][C][C][NH2+1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O][C][Branch1][C][C][C],1
142
- CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S],1
143
- CCC[C@H]1SC=C(c2cn[nH]c2)[C@H]1C[C@H](NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],[C][C][C][C@H1][S][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][Ring1][#Branch2][C][C@H1][Branch2][Ring1][=Branch2][N][C][=NH1+1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1],1
144
- CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3)CC[NH2+]2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][Ring1][#C][=C][Ring2][Ring2][Branch1],1
145
- CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][=C][Ring2][Ring2][Ring1],1
146
- CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)C[NH2+]2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][=N][=C][Ring2][Ring2][Ring1],1
147
- CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2],1
148
- CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C],1
149
- CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1],1
150
- CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2,[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2],1
151
- CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)[NH+]=C(N)c4c(F)cccc43)c2)c1,[C][C][#C][C][=C][N][=C][C][Branch2][Branch1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C@@][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Ring1][#Branch2][NH1+1][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][=C][Ring2][Ring1][P],1
152
- CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1,[C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2],1
153
- Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],1
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
bace_classification_train.csv DELETED
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bace_classification_valid.csv DELETED
@@ -1,152 +0,0 @@
1
- smiles,selfies,target
2
- CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c4c(c3)C3(CCC3)CN4)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][S][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][O][C][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][N][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],0
3
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOCOC3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][C][C][O][C][O][C][Ring1][#Branch1][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1],0
4
- CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21,[C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],0
5
- CCN1CC[NH+]2CCS(=O)(=O)N(C)C3C=C(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)C=C1C32,[C][C][N][C][C][NH1+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring2][C][C][Ring2][Ring1][Branch2][Ring2][Ring1][S],0
6
- CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccsn4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][N][=Ring1][Branch1][C][=C][Ring1][O][Ring1][P][N][=C][Ring2][Ring1][=Branch1][N],0
7
- COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)CS3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][C][S][Ring1][N][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],0
8
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(Nc2cccnc2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],0
9
- CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2C[NH2+]CC[NH2+]2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][NH2+1][C][C][NH2+1][Ring1][=Branch1][=C][Ring2][Ring1][N],0
10
- CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)NS(=O)(=O)CCC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][O][Ring2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring1][S],0
11
- Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],0
12
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cn(CC(C)(C)C)nn2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][#Branch2][C][C][Ring1][=N],0
13
- CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2],0
14
- CCn1c(=O)[nH]c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(OC)c3)cc21,[C][C][N][C][=Branch1][C][=O][NH1][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][Ring2][Ring2][Ring2][Branch2],0
15
- Nc1cccc(Cn2c(-c3ccc(Oc4cccnn4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],0
16
- Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],0
17
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cn(C34CC5CC(CC(C5)C3)C4)nn2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][#C][C][=C][N][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=N][Ring1][#C][C][C][C][C][C][Ring2][Ring1][Branch1],0
18
- NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CC1CCC(C(=O)[O-])CC1,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],0
19
- CN1C(=O)C(c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)(C2CCCCC2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][=C][N],0
20
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCN(C(N)=O)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring2][Ring1][Ring1],0
21
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3cccs3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],0
22
- C#CC[NH2+]C[C@@H](O)C(Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)O2,[C][#C][C][NH2+1][C][C@@H1][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][Ring1][C][C][=C][N][Ring1][Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][Ring1][#C],0
23
- CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCC3CCCCC3)(CC3CCCCC3)C2=O)cc1,[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=N][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N],0
24
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cnn(CC(C)(C)C)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][C][C][Ring1][=N],0
25
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3C(=O)C4CCC3C4)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][Ring2],0
26
- CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CCCCC3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][#C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][=C][N],0
27
- COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)n3nc(C)cc32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],0
28
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2csc(C(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][#C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][C][C][C][Ring1][=C],0
29
- CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(C2CCCCC2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][=Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0
30
- CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@H]3CCOC3)c2)CCOCC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][O][C][C][O][C][C][Ring1][P],0
31
- CS(=O)(=O)N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1)c1ccccn1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][#Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1],0
32
- Nc1cccc(Cn2c(-c3ccc(Oc4nccs4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][O][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][N][=C][C][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][#C],0
33
- CN1C(=O)C2(CC(C)(C)Oc3ccc(C4CCCCC4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],0
34
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCOC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][O][C][Ring1][P],0
35
- NC1=NC(c2ccncc2)(c2cccc(-c3cccnc3)c2)C2=NCCCN12,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=N][C][C][C][N][Ring2][Ring1][O][Ring1][=Branch1],0
36
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCCC3=O)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1],0
37
- CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCO3)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N],0
38
- CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]C4CC4)cc13)OS(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][O][Ring2][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][#C],0
39
- CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCCCC2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O],0
40
- CC(C)SC(NC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1,[C][C][Branch1][C][C][S][C][Branch2][#Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][C][C][Branch1][C][O][C][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring2][Ring1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0
41
- CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccsc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][N][=C][Ring2][Ring1][#Branch1][N],0
42
- Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)o1,[C][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][O][Ring2][Ring1][O],0
43
- COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(C(C)(C)C)ccn3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],0
44
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][C][Ring1][#C],0
45
- CCCN(CC1CC1)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,[C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],0
46
- CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S],0
47
- NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN21,[N][C][=NH1+1][C@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][#C],0
48
- NC1=[NH+][C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCCO3)C2=NCCCN21,[N][C][=NH1+1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][S],0
49
- CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCOCC2)cc2c1CCCS(=O)(=O)N2C,[C][C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C],0
50
- CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/CCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch1][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][/C][=C][/C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][O][=C][Ring2][Ring2][=Branch1],0
51
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCO3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],0
52
- CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0
53
- CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][Ring2][Ring1][S],0
54
- COc1cccc(-c2cccc(C3(c4ccncc4)N=C(C)C(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=N][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],0
55
- CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncnc4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],0
56
- CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4ccoc4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],0
57
- CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc2c1CCCS(=O)(=O)N2C,[C][C][N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C],0
58
- NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCCN21,[N][C][=NH1+1][C@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][C][C][C][N][Ring1][Branch2][Ring2][Ring2][Ring1],0
59
- CC#Cc1ccnc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1,[C][C][#C][C][=C][C][=N][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][C][=C][Ring1][S][O][=C][Ring2][Ring1][#Branch1],0
60
- CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][N],0
61
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccoc3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],0
62
- CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)CCO3)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N],0
63
- COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C1CCCC1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1],0
64
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(=O)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][C][C][Ring1][P],0
65
- CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][S],0
66
- CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCOCC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][O][C][C][Ring1][P],0
67
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3cscn3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],0
68
- NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=N][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring2][Ring1][=N][Ring1][Branch2],0
69
- CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC2CC2C(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][C][C][Ring1][Ring1][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],1
70
- CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(C4CC4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring2][Ring1][Ring2][O][=C][Ring2][Ring1][=N],1
71
- CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCOCC2)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Ring1],1
72
- CN1C(=O)C(c2ccsc2)(c2cccc(-c3cnccn3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N],1
73
- CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring2][Ring1][N][N],1
74
- Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cccnc3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],1
75
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOC3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],1
76
- CCc1coc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,[C][C][C][=C][O][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch2][Ring2][Ring2][=Branch1],1
77
- NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21,[N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][#C],1
78
- CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC4CCOCC4)cc13)OS(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][Ring2][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1],1
79
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(Nc2nccs2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1],1
80
- CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]C2(c3cccc(CC)c3)CC2)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Branch1],1
81
- NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN21,[N][C][=NH1+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][C][C][N][Ring1][#Branch1][Ring2][Ring2][C],1
82
- CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4ccco4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],1
83
- COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C,[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][N][=C][Ring2][Ring1][=C][C],1
84
- CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1ccccc1F)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1],1
85
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(Nc2ccccn2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],1
86
- CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(C3CCCC3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][P][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][N][N],1
87
- CN1C(=O)C(c2ccncc2)(c2cccc(-c3cnccn3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][N],1
88
- COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC1CCCC1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][C][C][Ring1][Branch1],1
89
- CC1(c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][Branch2][Branch1][C][F][F],1
90
- COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)(C)C)c3)CCC1)Cc1cccc(c1)OCCCCN2,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Ring1][=C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][#Branch1],1
91
- COCC(=O)NC(Cc1cccc(-c2nccn2C)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1
92
- CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cc2ccccc2C(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring2][Ring1][N],1
93
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCOCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][O][C][C][Ring1][S],1
94
- CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(C)S(=O)(=O)C2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring2][C],1
95
- Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cnccn3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],1
96
- CC(C)SC(NC(=O)C(CC(O)C1COCc2cccc(c2)C(C)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1,[C][C][Branch1][C][C][S][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch2][Branch1][=C][C][C][Branch1][C][O][C][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1
97
- COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)(C)C)c3)CCCC1)Cc1cccc(c1)OCCCCN2,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][C][Ring1][#C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Branch2],1
98
- CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncnc4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],1
99
- C=C1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,[C][=C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C],1
100
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(=O)NC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][Ring1][P],1
101
- CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCCC(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][O][C][C][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],1
102
- COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC3CC3)(NC(C)=O)C2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][O][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][=C][Ring2][Ring2][Branch2],1
103
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccsc3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],1
104
- CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cncc(C#N)c2)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][=Branch1],1
105
- CC(C)(C)Cn1cc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)cn1,[C][C][Branch1][C][C][Branch1][C][C][C][N][C][=C][Branch2][Branch1][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][O][C][=N][Ring2][Ring2][Ring1],1
106
- CCn1nnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,[C][C][N][N][=N][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=Branch2],1
107
- COCC(=O)NC(Cc1cccc(-c2ccncc2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1
108
- C[NH+]1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1,[C][NH1+1][C][C][Branch1][C][N][=N][C][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][Ring2][Ring1][Branch2],1
109
- CC(C)CCCC(C)[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1,[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P],1
110
- CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCC2(CC2)C(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Branch1][C][N][=N][Ring2][Ring1][#Branch2],1
111
- Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cncs3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][S][Ring1][Branch1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],1
112
- COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N3CCCCS3(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][#Branch1][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][/C][Branch1][C][C][=N][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][P],1
113
- NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12,[N][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][O][C][C][N][Ring2][Ring1][P][Ring1][=Branch1],1
114
- COCC(=O)NC(Cc1ccc(-c2nccs2)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1
115
- CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4cc[nH]n4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],1
116
- CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)CNc4ccc(OC)cc4)cc13)NS(=O)(=O)CCC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][P][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][S][Ring2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring2][Branch1],1
117
- CCn1ncc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,[C][C][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=Branch2],1
118
- NC1=NC2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CC2COC1,[N][C][=N][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][Ring2][Ring1][Ring2][C][O][C][Ring2][Ring1][=Branch2],1
119
- Cc1cc2cc(n1)NCCCCOc1cccc(c1)CC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring2][C][=O],1
120
- CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]CCC(F)(F)F)cc2c1CCCS(=O)(=O)N2C,[C][C][N][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C],1
121
- CCN1CC[NH+]2CCS(=O)(=O)N(C)C3C=C(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(C(F)(F)F)c4)C=C1C32,[C][C][N][C][C][NH1+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][#Branch2][C][Ring2][Ring1][S][Ring2][Ring2][Branch2],1
122
- CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC4COC4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][O][C][C][O][C][Ring1][Ring2][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],1
123
- CS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S],1
124
- CC(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2CCCC(C(C)(C)N3CCCC3=O)C2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][S][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][#C][=C][Ring2][Ring2][Branch1],1
125
- O=C(C1C[NH2+]CC12CCCc1cc(Br)ccc12)N1CCC(c2ccccc2)CC1C1CCCCC1,[O][=C][Branch2][Ring1][Branch2][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1],1
126
- CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][O][C][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],1
127
- CC(=O)NC(Cc1ccc2c(c1)OCCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1
128
- COc1ccc(C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)N=C(N)N3CCCN=C32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][=C][N][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],1
129
- CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncc(Cl)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],1
130
- COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cnn(CC(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],1
131
- CS(=O)(=O)N(c1ccccc1)c1cncc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S],1
132
- CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)C1CCCO1)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][=Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring1][P],1
133
- CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(C3CCCC3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch1][P][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][=N][N],1
134
- CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC3CCCCC3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][=N][N][=C][Ring2][Ring1][#C][N],1
135
- Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3ccccc3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],1
136
- CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC3CC3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][N][=C][Ring2][Ring1][O][N],1
137
- CC(NC(=O)c1cc(-c2ccc(C(C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
138
- COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(CC(C)(C)C)on3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],1
139
- CC(C)c1cccc(C[NH2+]CC(O)C2Cc3cccc(c3)OCCCCNc3cc(cc(N4C=COC4)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][C][=C][C][=Branch1][#C][=C][C][Branch1][Branch2][N][C][=C][O][C][Ring1][Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][N][=C][Ring2][Ring2][#Branch1],1
140
- CCn1cnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,[C][C][N][C][=N][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=Branch2],1
141
- CC(C)c1cccc(C[NH2+]CC(O)C2COCCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch1][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][O][=C][Ring2][Ring2][=Branch1],1
142
- CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][Ring1][P],1
143
- CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCc3ccc(OC)cc32)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][O][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],1
144
- CN1C(=O)CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][N][=C][Ring2][Ring1][Branch2][N],1
145
- CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)ccn1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][S],1
146
- CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCCOC(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][C][O][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],1
147
- CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][=Branch1],1
148
- CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(=O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2,[C][C][N][C][=C][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1],1
149
- CN1CCC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C1N,[C][N][C][C][C][Branch1][C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Ring2][Ring1][Branch2][N],1
150
- COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][#C][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][/C][Branch1][C][C][=N][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][N][=C][Ring2][Branch1][Ring2],1
151
- CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC4CCC4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],1
152
- COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C(CCc2ccccc2)N2CCC(CC3CC3)(NC(C)=O)C2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][=C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][=C][Ring2][Ring2][=N],1
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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