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README.md

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----
-annotations_creators:
-- machine-generated
-language_creators:
-- machine-generated
-license:
-- mit
-multilinguality:
-- monolingual
-pretty_name: clearance
-size_categories:
-- n<1K
-source_datasets: []
-tags:
-- bio
-- bio-chem
-- molnet
-- molecule-net
-- biophysics
-task_categories:
-- other
-task_ids: []
----
-
-# Dataset Card for clearance
-
-## Table of Contents
-- [Table of Contents](#table-of-contents)
-- [Dataset Description](#dataset-description)
-  - [Dataset Summary](#dataset-summary)
-  - [Supported Tasks and Leaderboards](#supported-tasks-and-leaderboards)
-  - [Languages](#languages)
-- [Dataset Structure](#dataset-structure)
-  - [Data Instances](#data-instances)
-  - [Data Fields](#data-fields)
-  - [Data Splits](#data-splits)
-- [Dataset Creation](#dataset-creation)
-  - [Curation Rationale](#curation-rationale)
-  - [Source Data](#source-data)
-  - [Annotations](#annotations)
-  - [Personal and Sensitive Information](#personal-and-sensitive-information)
-- [Considerations for Using the Data](#considerations-for-using-the-data)
-  - [Social Impact of Dataset](#social-impact-of-dataset)
-  - [Discussion of Biases](#discussion-of-biases)
-  - [Other Known Limitations](#other-known-limitations)
-- [Additional Information](#additional-information)
-  - [Dataset Curators](#dataset-curators)
-  - [Licensing Information](#licensing-information)
-  - [Citation Information](#citation-information)
-  - [Contributions](#contributions)
-
-## Dataset Description
-
-- **Homepage: https://moleculenet.org/**
-- **Repository: https://github.com/deepchem/deepchem/tree/master**
-- **Paper: https://arxiv.org/abs/1703.00564**
-
-### Dataset Summary
-
-`clearance` is a dataset included in [Chemberta-2 benchmarking](https://arxiv.org/pdf/2209.01712.pdf). 
-
-## Dataset Structure
-
-### Data Fields
-
-Each split contains
-
-* `smiles`: the [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) representation of a molecule
-* `selfies`: the [SELFIES](https://github.com/aspuru-guzik-group/selfies) representation of a molecule
-* `target`: 
-
-### Data Splits
-
-The dataset is split into an 80/10/10 train/valid/test split using scaffold split. 
-
-### Source Data
-
-#### Initial Data Collection and Normalization
-
-Data was originially generated by the Pande Group at Standford
-
-### Licensing Information
-
-This dataset was originally released under an MIT license
-
-### Citation Information
-
-```
-@misc{https://doi.org/10.48550/arxiv.1703.00564,
-  doi = {10.48550/ARXIV.1703.00564},
-  
-  url = {https://arxiv.org/abs/1703.00564},
-  
-  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},
-  
-  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},
-  
-  title = {MoleculeNet: A Benchmark for Molecular Machine Learning},
-  
-  publisher = {arXiv},
-  
-  year = {2017},
-  
-  copyright = {arXiv.org perpetual, non-exclusive license}
-}
-```
-
-### Contributions
-
-Thanks to [@zanussbaum](https://github.com/zanussbaum) for adding this dataset.

clearance_test.csv

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-CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C@H1][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C][Ring2][Ring1][P][=O],2.8892600290434745
-CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1,[C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][Ring1][#Branch2][=C][S][Ring1][P],2.6304489550786583
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-C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][Ring1][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][P][C][C][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.204692619390966
-Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,[N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=N][Ring2][Ring1][N],2.8243506567983707
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-O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][#C][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][=N][S][Ring2][Ring1][S],2.3978952727983707
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-O=C(CSc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N],4.183118274275528
-CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][O],1.9154509415706047
-Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(-c4ccc(F)cc4)n3)(CC1)CC2,[C][N][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][N][=C][Ring1][#C][C][C][C][C][Branch2][Ring1][Branch1][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][Branch1][=Branch1][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][Ring2],2.190535589185423
-C[C@@](C(=O)O[C@H]1C[N+]2(CCOCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring1][P][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][=C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][P][C][C][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.356708826689592
-N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1Cl,[N][#C][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][C][N][Branch2][Ring1][=N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C][Cl],2.772588722239781
-CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F],4.047078236421011
-CCOc1nc2ccc(OCCC3CCN(c4ccc(C)nn4)CC3)cc2o1,[C][C][O][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][=Branch2],1.6094379124341003
-C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1,[C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][#Branch1],3.9793077522337423
-CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,[C][C][Branch1][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch2][#Branch1][O][C][N][C][C][N][Branch2][=Branch1][=C][C][=C][C][=C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C@H1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][O][C][C][Ring2][Ring2][P][C][Ring2][Branch1][S],2.3767644911682972
-O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,[O][=C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][S][O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl],3.7459684210980635
-COc1cc2c(ccc(=O)n2CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)cn1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][#C],3.5967641652061304
-CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1,[C][N][C][C][N][Branch2][Ring2][=C][C][C][O][C][=N][NH1][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][C][Ring2][Ring2][C],2.673458756332591
-Cc1cn([C@H]2CCCN([C@H](CC3CCCCC3)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Branch1][=Branch1][C@H1][C][C][C][N][Branch2][Ring2][#Branch2][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][#C][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][=Branch1][=O],3.7764323511217976
-CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C#N)s1,[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][=N][C][=C][Ring2][Ring1][Ring1][C][#N][S][Ring2][Ring1][O],5.017279836814924
-N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1,[N][#C][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch1][C][C][N][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C@@H1][Branch1][C][F][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],2.8678989020441064
-Cc1nn(C)c2ccc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)cc12,[C][C][=N][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][P][Ring2][Ring1][=N],1.3862943611198906
-Cc1ccccc1C(OCCN(C)C)c1ccccc1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],5.017279836814924
-Cc1cc(=O)n(-c2ccccc2)n1C,[C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C],1.3862943611198906
-CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,[C][C][O][C][=Branch1][C][=O][/C][=C][/C@H1][Branch1][#Branch2][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],5.017279836814924
-COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,[C][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.3978952727983707
-CC(=O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O,[C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],5.017279836814924
-O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O,[O][=C][C][S][C][=C][C][=Ring1][Branch1][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][O],2.7593768282675506
-CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,[C][C][N][C][C][N][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][=Branch2][=O],1.3862943611198906
-NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,[N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][N][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],1.81319474994812
-COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,[C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],2.833213344056216
-Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1,[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][C],5.017279836814924
-Cc1cc(NC(=O)Nc2cccc3ccccc23)no1,[C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring1],4.56954300834494
-CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][=C][O],1.3862943611198906
-N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[nH]c12,[N][#C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][N][=N][NH1][C][Ring2][Ring1][Ring2][=Ring1][Branch1],4.248495242049359
-CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1,[C][C][Branch1][C][C][Branch2][Ring2][#Branch2][C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][=N][=C][Ring2][Ring1][Branch2][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N],3.6375861597263857
-N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,[N][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],1.81319474994812
-O=C(O)COc1ccc(Cl)cc1CN1CCC(S(=O)(=O)c2ccccc2)CC1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],1.3862943611198906
-CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],5.017279836814924
-CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3,[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][O][Ring1][#Branch1],5.017279836814924
-O=c1c2ccccc2[nH]n1Cc1c[nH]c2ccccc12,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][Ring1][=Branch2][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],1.6808279085207734
-COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],5.017279836814924
-Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O,[C][C][=C][C][Branch2][Ring1][S][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][O][O][C][C][=Branch1][C][=O][O],2.772588722239781
-O=C(c1ccc(O)cc1O)N1CCCC1,[O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][N][C][C][C][C][Ring1][Branch1],5.017279836814924
-CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,[C][C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][#C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2],3.329343277894172
-COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1,[C][O][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Ring1][#Branch2][C][N][=C][N][=C][Ring2][Ring1][C][O][C][C][C][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Ring1][N],1.9892432737616872
-CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],2.2731562823032334
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-C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O,[C][C@][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][Ring1][S][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O],3.9793077522337423

clearance_valid.csv

@@ -1,85 +0,0 @@
-smiles,selfies,target
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-CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,[C][N][Branch1][C][C][C][=N][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][=N][C][C][=Branch1][C][=O][O],2.976549454137217
-C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O,[C][C@H1][Branch2][Ring1][Branch2][C][#C][C][=C][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N][N][Branch1][C][O][C][Branch1][C][N][=O],1.3862943611198906
-O=C(NCc1ccccc1)c1ccc2cccnc2c1O,[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][O],3.1684242813721024
-CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1],1.8389610707123492
-COc1cc2cc(-c3ccc(O)cc3O)nc(C)c2cc1OC,[C][O][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=N][C][Branch1][C][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],5.017279836814924
-COc1ccc(N(C(=O)c2ccoc2Cl)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][Cl][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],3.5263605246161616
-O=C(NS(=O)(=O)c1ccccc1Cl)c1ccc[nH]1,[O][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][NH1][Ring1][Branch1],1.4609379041156565
-Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,[C][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=N][S][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O],2.6195832197798796
-C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][C][C][Ring1][S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.110873864173311
-CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,[C][N][Branch1][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],3.1780538303479458
-O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@H](NCCc4nnn[nH]4)C3)ccc12,[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][Branch1][C][Cl][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][C@H1][Branch1][O][N][C][C][C][=N][N][=N][NH1][Ring1][Branch1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring2],2.6390573296152584
-N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccncc4s3)CC2)CC1,[N][#C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=N],2.0294631718735947
-N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O,[N][#C][C][=C][Branch1][C][O][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N][=C][S][C][=Ring2][Ring1][C][NH1][C][Ring2][Ring1][#Branch1][=O],3.9793077522337423
-CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,[C][C][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.98045096291894
-COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],5.017279836814924
-NC1(c2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C][C][C][Ring2][Ring1][#Branch2],5.003342096602114
-Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1,[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],1.3862943611198906
-COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],5.017279836814924
-CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],[C][N][Branch1][C][C][C][C][C@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch1][N+1][=Branch1][C][=O][O-1],2.3561258599220753
-CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,[C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],1.3862943611198906
-O=C(CC1CCCCCC1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12,[O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C@H1][C][C][N][C][Ring1][Branch1][C][=C][C][Ring1][S][=Ring1][N],1.3862943611198906
-CCC(CC)NC(=O)c1nnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],4.04305126783455
-C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][P][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.189654742026425
-Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)O,[C][C][=C][C][Branch2][Ring1][S][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O],3.7939149169478172
-Cc1ccc(S(=O)(=O)Nc2c(C(=O)NCc3ccccc3)cnn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],3.713572066704308
-CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],5.017279836814924
-O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ncccn2)CC1,[O][=C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],4.61512051684126
-Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2,[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],3.3734835430946397
-CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=C][Ring1][P][C][C][C][C][C][C][Ring1][=Branch1],2.4397349311412793
-CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C,[C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],1.3862943611198906
-COc1cc2ncnc(Nc3cc4ccccc4cn3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#Branch2][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],1.3862943611198906
-C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1,[C][C@@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],4.859812404361672
-c1ccc(Oc2nccc3ccccc23)cc1,[C][=C][C][=C][Branch1][S][O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P],5.017279836814924
-O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][S][Ring2][Ring1][O],4.6913478822291435
-C[C@@H](C(=O)NCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1,[C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C],1.9459101490553132
-CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1,[C][N][C][C][N][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][=N][C][=C][N][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C][C][C][Ring2][Ring2][Branch1],2.7376090033437546
-Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],1.791759469228055
-NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],1.3862943611198906
-Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)nc1,[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][N][=C][Ring1][=N],3.091042453358316
-C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cncnc3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][N][C][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][C][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.204692619390966
-Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8501476017100584
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