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  1. .gitignore +145 -0
  2. README.md +3 -0
  3. benchmarks/sascore/targets_with_sascore_1.5_2.5.smi +100 -0
  4. benchmarks/sascore/targets_with_sascore_2.5_3.5.smi +100 -0
  5. benchmarks/sascore/targets_with_sascore_3.5_4.5.smi +100 -0
  6. benchmarks/sascore/targets_with_sascore_4.5_5.5.smi +100 -0
  7. benchmarks/sascore/targets_with_sascore_5.5_6.5.smi +100 -0
  8. benchmarks/sascore/targets_with_sascore_6.5_7.5.smi +100 -0
  9. benchmarks/sascore/targets_with_sascore_7.5_8.5.smi +100 -0
  10. building_blocks/building_blocks_em_sa_ln.sdf.zip +3 -0
  11. building_blocks/building_blocks_em_sa_ln.smi +0 -0
  12. chembl/molecules_for_filtering_policy_training.zip +3 -0
  13. chembl/targets_for_value_network_training.zip +3 -0
  14. tutorial/data_curation/uspto_filtered.zip +3 -0
  15. tutorial/data_curation/uspto_standardized.zip +3 -0
  16. tutorial/ranking_policy_training/ranking_policy_dataset.pt +3 -0
  17. tutorial/ranking_policy_training/ranking_policy_network.ckpt +3 -0
  18. tutorial/rules_extraction/uspto_reaction_rules.zip +3 -0
  19. tutorial/uspto_tutorial.zip +3 -0
  20. uspto/uspto_reaction_rules.pickle +3 -0
  21. uspto/uspto_standardized.zip +3 -0
  22. uspto/weights/filtering_policy_network.ckpt +3 -0
  23. uspto/weights/ranking_policy_network.ckpt +3 -0
  24. uspto/weights/value_network.ckpt +3 -0
.gitignore ADDED
@@ -0,0 +1,145 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ # Byte-compiled / optimized / DLL files
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+ __pycache__/
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+ *.py[cod]
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+ *$py.class
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+
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+ # C extensions
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+ *.so
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+
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+ # Distribution / packaging
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+ .Python
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+ build/
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+ develop-eggs/
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+ dist/
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+ downloads/
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+ eggs/
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+ .eggs/
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+ lib/
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+ lib64/
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+ parts/
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+ sdist/
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+ var/
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+ wheels/
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+ pip-wheel-metadata/
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+ share/python-wheels/
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+ *.egg-info/
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+ .installed.cfg
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+ *.egg
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+ MANIFEST
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+
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+ # PyInstaller
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+ # Usually these files are written by a python script from a template
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+ # before PyInstaller builds the exe, so as to inject date/other infos into it.
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+ *.manifest
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+ *.spec
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+
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+ # Installer logs
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+ pip-log.txt
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+ pip-delete-this-directory.txt
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+
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+ # Unit test / coverage reports
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+ htmlcov/
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+ .tox/
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+ .nox/
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+ .coverage
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+ .coverage.*
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+ .cache
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+ nosetests.xml
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+ coverage.xml
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+ *.cover
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+ *.py,cover
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+ .hypothesis/
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+ .pytest_cache/
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+
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+ # Translations
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+ *.mo
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+ *.pot
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+
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+ # Django stuff:
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+ *.log
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+ local_settings.py
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+ db.sqlite3
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+ db.sqlite3-journal
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+
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+ # Flask stuff:
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+ instance/
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+ .webassets-cache
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+
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+ # Scrapy stuff:
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+ .scrapy
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+
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+ # Sphinx documentation
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+ docs/build/
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+ docs/_build/
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+ docs/modules.rst
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+ docs/cli_help.txt
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+
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+ # PyBuilder
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+ target/
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+
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+ # Jupyter Notebook
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+ .ipynb_checkpoints
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+
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+ # IPython
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+ profile_default/
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+ ipython_config.py
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+
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+ # pyenv
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+ .python-version
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+
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+ # pipenv
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+ # According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
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+ # However, in case of collaboration, if having platform-specific dependencies or dependencies
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+ # having no cross-platform support, pipenv may install dependencies that don't work, or not
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+ # install all needed dependencies.
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+ #Pipfile.lock
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+
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+ # PEP 582; used by e.g. github.com/David-OConnor/pyflow
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+ __pypackages__/
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+
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+ # Celery stuff
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+ celerybeat-schedule
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+ celerybeat.pid
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+
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+ # SageMath parsed files
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+ *.sage.py
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+
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+ # Environments
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+ .env
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+ .venv
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+ env/
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+ venv/
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+ ENV/
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+ env.bak/
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+ venv.bak/
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+
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+ # Spyder project settings
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+ .spyderproject
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+ .spyproject
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+
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+ # Rope project settings
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+ .ropeproject
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+
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+ # mkdocs documentation
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+ /site
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+
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+ # mypy
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+ .mypy_cache/
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+ .dmypy.json
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+ dmypy.json
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+
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+ # Pyre type checker
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+ .pyre/
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+
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+ # PyCharmm idea
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+ .idea/
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+
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+ #VS Code
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+ .vscode/
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+
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+ # Pytest coverage output
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+ coverage/
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+
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+ .DS_Store
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+ .AppleDouble
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+ .LSOverride
README.md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ ---
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+ license: mit
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+ ---
benchmarks/sascore/targets_with_sascore_1.5_2.5.smi ADDED
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1
+ O=C(O)COc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCC3
2
+ COc1cc(C)c(OC)c(CC=C(C)CCC=C(C)C)c1
3
+ N#CCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccc(F)cc1
4
+ NC1=C2NN(c3ccccc3)C=C2NC(Cc2ccccc2O)=N1
5
+ COc1ccc(NC2=C3NC=CN3C=C(c3ccc(OC)c(C(N)=O)c3)N2)cc1OC
6
+ CC(C)(C)[Si](OCc1ccn[nH]c1=O)(c1ccccc1)c1ccccc1
7
+ NS(=O)(=O)c1cccc(-n2c(=S)[nH]c3ccc(I)cc3c2=O)c1
8
+ Cn1ncc2c(Nc3ccc(F)cc3)nc(NCCCO)nc21
9
+ O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1cscn1
10
+ C[n+]1ccccc1C=Cc1ccc(-c2ccccc2Cl)o1
11
+ CSc1ccc(-c2nc3cc4ccc[nH]c4c(Cl)c3n2)cc1
12
+ Cc1cccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)c1
13
+ Cc1cc(=O)n(-c2ccc(-n3c(-c4ccccc4)cc4ccccc43)cc2)[nH]1
14
+ CNCCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
15
+ CC=CCOc1ccc(-c2c(C)[nH]c(C)c(Cl)c2=O)cc1
16
+ OC1(CNCc2ccnc(-c3ccc(C(F)(F)F)cc3)n2)CCCC1
17
+ Cc1ccc(-c2nnn(CC(=O)Nc3ccccc3-c3ccccc3)n2)c(-n2cnnn2)c1
18
+ O=C1Nc2ccccc2C1=Cc1ccc2[nH]nnc2c1
19
+ O=C(NC1=NCCS1)c1ccc(N2CCCC2=O)cc1
20
+ Cc1ccc(C(c2ccc(C)o2)c2ccccc2N)o1
21
+ CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
22
+ N#CC(=Cc1c[nH]nc1-c1ccc(Cl)cc1)C(=O)NC1CC1
23
+ CCNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1
24
+ CN(Cc1ccc(CCC(C)(C)O)cc1)CC1(CO)CC1
25
+ N=c1ccc(-c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)nn1CCCC(=O)O
26
+ CN1CCCN(C(=O)CC2(CC(=O)O)CCCC2)CC1
27
+ Cc1ccc(-n2c(C)cc(C=NNc3ccc([N+](=O)[O-])cn3)c2C)c(C)c1
28
+ COC(=O)N1CC=C(c2ccc(-c3cc(CNC(C)=O)on3)cc2)CC1
29
+ O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccc2sccc2c1
30
+ O=C(N1CC(c2cccnc2)C1)C1(c2ccc(F)cc2)CCOCC1
31
+ CC(C)c1ccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1
32
+ Cc1cc(C)c2c(CC(=O)Nc3nccs3)coc2c1
33
+ CC1=CC(NCCc2ccc(O)cc2)=C2NN=CN2N1
34
+ CNC1CN(c2nc(N)nc3cc(C4CCCC4)ccc23)C1
35
+ Cc1ccccc1C=Cc1cccc(C(F)(F)P(=O)(O)O)c1
36
+ CCOc1ccccc1-c1nc(=O)c2nc3ccc(C)cn3c2[nH]1
37
+ COc1cc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc(OC)c1
38
+ Cc1nc(N2CCOCC2)nc(N2CCC(C)CC2)c1[N+](=O)[O-]
39
+ O=C(c1ccc(Cl)cc1Cl)N1CCn2c(nnc2-c2cnccn2)C1
40
+ O=C(C[n+]1ccc2c(c1)nnn2-c1ccccc1)c1ccc(Cl)cc1
41
+ CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(-c2cc(C)no2)s1
42
+ c1ccc(SCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1
43
+ NCCc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1
44
+ Fc1cccc2sc(Nc3nc4c(s3)CCCC4)nc12
45
+ O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2cc(O)ccc12
46
+ O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)o2)n[nH]1
47
+ O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3cc(C(F)(F)F)ccc3Cl)cc2c1
48
+ C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)C
49
+ OCc1cc(CO)cc(OCc2cc(COc3cc(CO)cc(CO)c3)cc(COc3cc(CO)cc(CO)c3)c2)c1
50
+ Nc1cc(C(=O)Nc2cc(C(=O)O)cc(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c1
51
+ Cn1c(-c2noc(C3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)nc2ccccc21
52
+ CCCc1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12
53
+ CCCCCC(=O)c1cc(CC(C(=O)OC)C(=O)OC)cc2cc(OC)c(OC)cc12
54
+ Cc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C)c1
55
+ O=C(c1ccc(-c2c(F)cccc2F)o1)n1cccn1
56
+ c1ccc(-c2ncc(-c3cnc(-c4ccccc4)o3)cn2)cc1
57
+ CC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
58
+ O=C(Nc1ccc(CCS(=O)(=O)C=Cc2ccc(O)c(O)c2)cc1)C1CCCCC1
59
+ O=S(=O)(C=Cc1ccccc1OCc1ccccc1)CS(=O)(=O)C=Cc1ccccc1OCc1ccccc1
60
+ Cc1cc(C)c(Nc2cc(Oc3c(C)cc(C)cc3C)ncn2)c(C)c1
61
+ C=Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
62
+ O=c1cnn(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)c(=O)[nH]1
63
+ Clc1ccccc1CCN=C(Nc1ccc(Br)cn1)SCc1ccccc1
64
+ O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1cccs1
65
+ N#CC(=Cc1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1
66
+ O=c1nc(CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)[nH]c2ccccc12
67
+ COC(=O)c1sc2nc(C)nc(SCC(=O)N3CCC(C(=O)O)CC3)c2c1C
68
+ COc1cc(OC)c(NC(=O)c2c(C)oc3ncnc(N4CCCCC4)c23)cc1Cl
69
+ C#CCN(C)CC(=C)c1ccc(CNc2ccccc2)cc1
70
+ O=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3ccccc3)cc(-c3ccccc3)c12
71
+ Nc1ccc(C(Cc2ccnc3ccccc23)Cc2ccnc3ccccc23)cc1
72
+ CC(CO)(CO)NCCCc1ccc2ccc3cccc4ccc1c2c34
73
+ OCCN1CCN(CCC=C2c3ccccc3CSc3ccccc32)CC1
74
+ CSc1nnc(-c2nc(C(C)C)cs2)n1-c1ccccc1
75
+ CCNCCCNC1CCC(NCCCNCC)CC1
76
+ CC(C)(C)Nc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12
77
+ Cc1ncccc1COc1ccc(-c2ccnc(N3CCNCC3)c2)c(F)c1
78
+ CN1CCN(C2=Nc3ccc(Cl)cc3Oc3cc(F)ccc32)CC1
79
+ Clc1ccc2c(c1)c1cc(Cl)ccc1n2CCc1nn[nH]n1
80
+ CN1C(=CC(=O)c2cccnc2Cl)C(C)(C)c2ccccc21
81
+ CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)ccc12
82
+ CCCn1c(-c2ccc(-n3cncn3)cc2)nc2c(F)cc(F)cc21
83
+ O=P(NN=Cc1ccccn1)(Oc1ccccc1)Oc1ccccc1
84
+ O=c1[nH]c(=S)n(Cc2cccnc2)c2nc(-c3ccccc3O)ccc12
85
+ Cc1cccc(NC(=S)NC(C)c2cccc3ccccc23)n1
86
+ Nc1ccccc1-c1nccnc1C1CN(c2ccc3ccccc3n2)C1
87
+ CC(Cc1ccccc1)=NNc1n[nH]c2c3ccccc3nc-2n1
88
+ NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)C=Cc1ccc(Cl)c(Cl)c1
89
+ COC(=O)c1cc2occc2n1CC(=O)Nc1cccc(SC)c1
90
+ NC(=O)c1cc2c(nc1Oc1cccc(CN3CCCC3)c1F)CCC2
91
+ COc1cc(OC)c(OC)cc1C=C1C(=O)OC(C)(C)OC1=O
92
+ Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCCCC(=O)O)cc1
93
+ Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(F)cc1
94
+ CCCCCCCCCCCC(=NO)c1ccc(O)c2ncccc12
95
+ COc1ccc(Cc2cn(C)c3c(-c4ccco4)ncnc23)cc1
96
+ Brc1ccccc1Cn1c(-c2cncs2)nc2ccccc21
97
+ Cc1cc(C)cc(-c2ccc(C(C)(C)CCCO)cc2O)c1
98
+ O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2Cc2ccccc2)CN1c1ccccc1
99
+ Cc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)cc2Cl)no1
100
+ O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1ccc(Cl)c(Cl)c1
benchmarks/sascore/targets_with_sascore_2.5_3.5.smi ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CSC1=Nc2c(cnn2-c2ccc(Cl)cc2)C2=NCCCN12
2
+ Oc1c(Cl)ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)c1O
3
+ CC(C)c1ccc(C2OOC(c3ccc(C(C)(C)C)cc3)OO2)cc1
4
+ CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N
5
+ CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)C(=O)N(CC)CC)c3c2C1
6
+ CNC1=Nc2ccc(N(C)Cc3ccnnc3)c3c(C)ccc1c23
7
+ N#C[C-](C#N)c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2ccc(F)cc2)c1
8
+ Cc1nc(-c2cc(C)c(OCCCc3cc(CS(C)=O)no3)c(C)c2)no1
9
+ C1CSCCSCCCSCCSCCCSCCSCCCSCCSC1
10
+ Cc1nc(C)c(C=C2CNCC(=Cc3nc(C)c(C)nc3C)C2=O)nc1C
11
+ CCN(CC)CCn1nc2c3c(c(NCCN4CCOC4=O)ccc31)Sc1ccc(O)cc1-2
12
+ OC(c1ccncc1)(c1ccc2nc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2c1)c1cncs1
13
+ CC(C)SC(=S)N1CC(C)(C)CSC1=Nc1ccccc1C(C)C
14
+ O=S1(=O)N=C(NC2(c3cccc(Cl)c3)CCC2)Nc2cc(Cl)sc21
15
+ CC1=NC(C)=C(C#N)C(c2ccc3ncccc3c2)C1C#N
16
+ O=C1C2Cc3ccccc3CN2C(=O)N1C1CCS(=O)(=O)C1
17
+ O=C(O)c1ccc(C2=C(C=Cc3ccc4c(n3)CCCC4)NC3=C(N4CCOCC4)C=CNN32)cn1
18
+ CC(C)CCN1CCN(C2CSCCSC2)CC1CCO
19
+ CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)COC)C3)c2c1Cl
20
+ ClCCN(CC#CCCCC#CCN(CCCl)CCCl)CCCl
21
+ CCC=CN(CCCCCCCCCCCCCCCCCN(C)C(C)=O)CN(C)C(C)=O
22
+ Nc1cc2c3c(c1)Oc1cc(N)cc4c1C3c1c(cc(N)cc1O4)O2
23
+ O=c1[nH]c(=O)c2c(ncn2Cc2cc(O)c(O)c(Br)c2Br)[nH]1
24
+ Cc1cc(C)c(C2=Nn3c(C)nnc3SC2C)cc1C
25
+ CC1(C)NCC(c2ccc(Cl)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)nn3)cc21
26
+ c1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccc6nsnc56)[nH]4)c4nsnc34)[nH]2)c2nsnc2c1
27
+ CN(Cc1nccn1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1)S(C)(=O)=O
28
+ Oc1ccc(C=Cc2cn(C=Cc3ccc(O)cc3)nn2)cc1
29
+ COC1=CC=C2NC=CC(C(O)CN3CCC(NCc4cc(C)c5c(c4)OCCO5)CC3)=C2N1
30
+ Cc1c(F)cncc1-c1cc(F)c2c(c1)CCc1nncn1-2
31
+ Cc1n[nH]c(C)c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12
32
+ Oc1c(F)c(F)c(N=Nc2c(F)c(F)c(O)c(F)c2F)c(F)c1F
33
+ CC(F)(F)C(C1CCC(O)CC1)(C1CCC(O)CC1)C(F)(F)F
34
+ COCCOCCNC(C)c1cc2cc(S(N)(=O)=O)sc2s1
35
+ CCc1c(Sc2c(C)cccc2C)nc2nc(N)[nH]c(N)c1-2
36
+ Nc1nccc(-c2cc3c(-c4ccnc(N)n4)c4c(=O)cc[nH]c4n3c(N)n2)n1
37
+ CNC1=C2NC=C(C)N2c2sc(-c3cccc(CCN)c3)cc2N1
38
+ COC(=O)C(C)NC(=O)C1CN(C(=O)NC(C)C)CCN1C(C)=O
39
+ CC(CSc1nc2c(c(=N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1)CN(C)C
40
+ COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC
41
+ CN(C=CC1=[N+](C)c2ccc(Cl)cc2C1(C)C)c1ccccc1
42
+ [C-]#[N+]c1ccccc1C=Cc1ccccc1C(F)(F)F
43
+ COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(CCOC)c(=O)n2Cc1c(F)cccc1F
44
+ CCCC(CNC)NCC(CCC)NCCC1CCCC1
45
+ ON=CC(=NN=CN1CCNCC1)c1ccc(F)cc1
46
+ Nc1nc(=O)c2c([nH]1)NCC(CCNC1CCC(C(=O)O)CC1)=N2
47
+ ON=C(c1cccnc1Oc1ccc(-n2cncn2)cc1)N1CC=CC1
48
+ CSCCNCC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1
49
+ O=C(NC1CCCCC1)OCC1CSCCS(=O)(=O)N1
50
+ CCS(=O)(=O)N1Cc2c(Cn3cccc3)nn(C(C)C)c2C1
51
+ Nc1c2c(nc3c1C(c1ccccc1Br)c1ccc4cccnc4c1O3)CCCC2
52
+ Cc1cc(-c2cccc3[nH]ccc23)c(Cl)c2c1NC(C)(C)CC2C
53
+ Nc1nonc1-n1nnc(C(=O)NN=Cc2cc(Br)ccc2O)c1CSC1=NCCS1
54
+ O=C(NS(=O)(=O)N1CC(F)C1)c1cc(C2CC2)c(OCC2CCC(F)(F)CC2)cc1F
55
+ C#Cc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
56
+ CC(=O)C(=NNc1cc2c(c([N+](=O)[O-])c1C)C(C)(C)CC2(C)C)C(C)=O
57
+ Fc1ccc(C2=C(c3ccncc3)c3c4c(ccc3=N2)=NC(Cc2ccccc2)=N4)cc1
58
+ Cc1c(O)c(C=NNc2ncccn2)c(CO)c[n+]1C
59
+ O=c1oc2c(c(O)c1C(C1CC1)C1CC1)CCCCCC2
60
+ CC(Cc1ccc([Si](C)(C)C)cc1)CN1CC(C)OC(C)C1
61
+ N#CNC(=NCc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
62
+ C=CCN1C(=O)C2CN(C(=O)CC3(CC(=O)O)CCCC3)CCN2C1=O
63
+ Cc1ncsc1CCN(C)Cc1cc2n(n1)CCN(Cc1ncc[nH]1)C2
64
+ NC(=S)NNC1=CC(=Nc2ccccc2Cl)C(Nc2ccccc2Cl)=NC1=O
65
+ CCOc1cc(-c2ccc(SC)cc2)cc(=Nc2cc(C)cc(C)c2)c2c(C)oc(C)c12
66
+ CN1CCC(=C2c3cc(SC(F)(F)F)ccc3C=Cn3cccc32)CC1
67
+ Cc1ccc(C(=CSC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc(C)cc3)n2)cc1
68
+ NCCCC(=O)c1ccn(-c2ccc3c(c2)B(O)OC3)c1
69
+ COc1c(N2CCn3cc(C(=O)O)nc3C2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12
70
+ CC=CC=CC(=O)OC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O
71
+ COC(CNC(C)=C(C(C)=O)C(C(C)=O)=C(C)O)OC
72
+ COCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C=CC#N)cc1C
73
+ O=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(OCc3ccc(-c4cccc(Cl)c4)o3)c21
74
+ Cc1ccc2c(c1)C(=O)N(c1cc3c(cc1F)OC(C)C(=O)N3CC#CI)C2=O
75
+ Cc1ccc(S(=O)(=O)NC(C(=Cc2ccoc2)[N+](=O)[O-])c2ccco2)cc1
76
+ Cc1cc2c(cc1C1=NNC(=O)CC1)C(C)(C)C(=O)N2
77
+ CCCCC(CC(=O)NN)C(=O)NC(C(=O)N(C)C)C(C)(C)C
78
+ NS(=O)(=O)Oc1ccc2cc(-c3ccc(NP4(=O)OCCCO4)cc3)c(=O)oc2c1
79
+ Cc1nsc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
80
+ CC(=O)NC(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)c1ccc2c(c1N)C(=O)CC(C)(C)O2
81
+ C=CCN(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)CCc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1
82
+ CSC(C)=NOC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1Cl)c1ccc(C(F)(F)F)cc1
83
+ Cc1cc2nc(C(C)C)cc(NCCc3cccn3C)n2n1
84
+ C(=Cc1cc2c(cc1N=Cc1ccccc1)NC(c1ccccc1)C2)c1ccccc1
85
+ CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc2ncoc2c1
86
+ CCNC1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(F)c1
87
+ O=C1C(=Cc2ccc(Cl)c(Cl)c2)SC(=S)N1NS(=O)(=O)c1cccs1
88
+ N#Cc1c2c(c3nncn3c1SCC(N)=O)CCCC2
89
+ CCCc1nc(C)c(CNc2nc(C)nc3oc(C)nc23)s1
90
+ Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(N3CCOCC3C)nncc2c1
91
+ Clc1ccc(Cl)c(-c2ccc(C=Nc3ncn[nH]3)o2)c1
92
+ CC(C)(C)N=CNc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1
93
+ O=S1(=O)Oc2ccccc2N=C2C1=CC=CN2CCc1cccc2ccccc12
94
+ Nc1nc(N2CCNCC2)c2c(n1)C1(CCCCC1)CCC2
95
+ CN(C)c1ccccc1CS(=O)c1nccn1-c1cnccn1
96
+ CC1=C(C#N)C(=O)NC(=O)C1=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
97
+ CC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OC(C)(C)C
98
+ N#CSCCCCCCCC(O)CCCCCCCCSC(N)=O
99
+ O=C(O)c1cc2ccc(-c3ccc4c(c3)OC(F)(F)O4)cc2n1O
100
+ CC1(C)N=C(N)N=C(N)N1c1ccc(C#C[Si](C)(C)C)cc1
benchmarks/sascore/targets_with_sascore_3.5_4.5.smi ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CCC(C)N1C(=O)C(=CNNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)NC1=S
2
+ NC(=O)CCC(N)C(=O)OCC1SC(CC=O)SC1COC(=O)C(N)CCC(N)=O
3
+ CSC1=NC(=O)C(=NNc2ccc([As](=O)(O)O)cc2)C(N)=N1
4
+ CC(=O)N(C)C(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
5
+ O=C(CCCCC(=O)N1CC[N+]2(CCCC2)CC1)N1CC[N+]2(CCCC2)CC1
6
+ COc1cc(C(CC=C(C)C)SCC=C(C)C)c(OC)c2c1C(=NO)C=CC2=NO
7
+ CC(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1
8
+ C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCOCC4)s3)c3cc4c5c(c3[se]c-2c1)CCCN5CCC4
9
+ Cc1cc2c(cc1C)[n+](CC(O)COCC1CC=CCC1)cn2C
10
+ NC(=O)c1[nH]nc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
11
+ CCCCCCS(=O)c1nsnc1C1=CCCN(C)C1
12
+ N#CC(C#N)=CC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
13
+ C[NH+]1C(=CC=Nc2ccccc2Cl)C(C)(C)c2ccccc21
14
+ Fc1ccc(C2=CSC3=NC4=C(CNCC4=Cc4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
15
+ Cc1cc(NCC(N)c2ccsc2)n2nc(NC(CC#N)c3cccc(Cl)c3)nc2n1
16
+ CCC1CN(C(=O)C2(C#N)CC2)CC1NC1=C2NC(c3cn(CC(C)(C)O)nc3C)=CN2NC=C1C(N)=O
17
+ CN(C=O)C1=C(N(C)C=O)C(N(C)C=O)=C(N(C)C=O)C(=O)C1=O
18
+ CC1=CC(c2c(O)ccc(C(=O)C=Cc3ccc(O)cc3)c2O)C(C(=O)c2ccc(O)c(C=CC(C)C)c2O)C(c2ccc(O)cc2O)C1
19
+ CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(OS(=O)(=O)F)C2S(=O)(=O)C1(C)C
20
+ C#CCCOC(=O)c1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)n1CC
21
+ O=c1c2c(Br)c(Br)cn2c(-c2cc(Br)c(O)c(Br)c2)cn1-n1cc(-c2cc(Br)c(O)c(Br)c2)n2c(Br)c(Br)cc2c1=O
22
+ CC(C)(C)c1nc(-c2cn[nH]n2)c2c(N)c(C#N)c(N)nc2n1
23
+ CC(C)Oc1cc(-n2cnc3cnc(NC(C)c4ncc(F)cn4)nc32)n[nH]1
24
+ Cc1n[nH]c2cc(F)c(C3C(C#N)=C(C(F)F)N=C(C(F)F)C3C#N)cc12
25
+ O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
26
+ C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1
27
+ O=S(=O)(NC1COC2C1OCC2n1nnnc1Oc1ccc(-n2cncn2)cc1)c1cccs1
28
+ CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)C1=CNN2NC=CC=C12
29
+ ClCCN1CCC2(CC1)SSC1(CCN(CCCl)CC1)S2
30
+ CCON=C1C(=O)N(CCN(C)C2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccccc21
31
+ C1=C[NH+]2CC3=C(C=C2c2[nH]c4ccccc4c21)CCCC3
32
+ CCCC(c1c(C)[nH][nH]c1=O)C1C(=O)NC(=O)NC1=O
33
+ COCCNc1cc(NC(=O)N2CCCc3cc(CN4CC[N+](C)([O-])CC4=O)c(C=O)nc32)ncc1C#N
34
+ COC(=S)SSC(=S)NCCN(CCNC(=S)SSC(=S)OC)C(=S)SSC(=S)OC
35
+ O=c1[nH]c(=S)[nH]c2c(-c3ccc(S(F)(F)(F)(F)F)cc3)cnn12
36
+ COC(=O)CC1C(C(=O)OC)ON2OC(C(=O)OC)C(C(=O)OC)C12
37
+ Cc1cc2c(C(C)C)c(O)c(O)c3c2c(c1-c1c(C)cc2c(C(C)C)c(O)c(O)c4c2c1OC4=N)OC3=N
38
+ O=C(C1CCCN(c2ccc3nc(C4(n5ccnc5)CC4)nc-3[nH]2)C1)N1CCCC1
39
+ CCN1CC=C2C(C#N)C(=N)C(C#N)(C#N)C(c3ccc(C)s3)C2C1
40
+ CCSC(N)NCc1cc(=O)n2nc(N)c([N+](=O)[O-])c2[nH]1
41
+ Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1cccs1)OC(=S)N2
42
+ O=C1CC(C2=Cc3ccccc3OC2)c2c(ccc3c2OC(=Cc2ccco2)C3=O)O1
43
+ COCC(C)n1c(C2=CN3C(C)=NNC3=C(NC(C)C)N2)nc2cc3c(cc21)N(C(C)C)S(=O)(=O)C3(C)C
44
+ N#CC(C#N)=c1c2nsnc2c(=C(C#N)C#N)c2nsnc12
45
+ Cc1cnc2c(NCCN)nc3cc(C4=NCN=C4)sc3n12
46
+ Cn1c(=O)nc2n(CCC3CC3)nc(C34CC5CC(CC(C5)C3)C4)nc-2c1=O
47
+ Cc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cnn(CCN(C)C)c5)c34)n(-c3ccccc3)c(=O)c12
48
+ CN(C)CC1Cn2c(-c3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3c2C(c2ccc(Cl)o2)O1
49
+ COc1ncnc2c(C3NC(CO)C(O)C3O)c[nH]c12
50
+ COC1C=CC23CCN(C)Cc4ccc(O)c(c42)OC3C1
51
+ CC1=C(C=CC23NC(=O)CN2c2ccccc2C3(C)C)C=C2C=CC=CC2O1
52
+ CNC1=Nc2cc(-c3cccc(CCNS(N)(=O)=O)c3)sc2N2C(C)C=NC12
53
+ [N-]=[N+]=NC(CBr)c1cn(COC(CO)CO)c(=O)[nH]c1=O
54
+ CC1C(N2CCCC2)O[Si](C(C)(C)C)(C(C)(C)C)C1C
55
+ CC1CC(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(C(C)C)no3)n2)CCN1
56
+ CNC(=O)c1c(Br)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(Br)c(N(C)C(C)=O)c1Br
57
+ Cc1ccc2ncc(C3=C(c4cn5c6c(cccc46)CN(C=O)C(N4CCCCC4)C5)C(=O)NC3=O)n2c1
58
+ C1=CC(COc2ccc(OCc3ccc4ccccc4n3)cc2C2(c3ccccc3)CCCC2)C=NC1
59
+ NC(N)=NCCCc1cccc2[nH]c(CO)c(OC(=O)C3OC(O)(CO)C(O)C3O)c12
60
+ CCCN1CC(CSC)CC2c3cc(O)c(O)cc3CCC21
61
+ CN(CCN)C(CSSCC(c1ccccc1O)N(C)CCN)c1ccccc1O
62
+ [N-]=[N+]=NC1c2cccnc2C(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(F)c1F
63
+ C=C(C)C1CC=C(C)C2=COC(c3ccccc3F)C21
64
+ O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F
65
+ O=C1NC(=Nc2nc(-c3ccccc3)cs2)SC1=CC1C(=O)Nc2ccccc21
66
+ CCN(C(=O)CN1C(=O)NC(CCSC)C1=O)C1CCS(=O)(=O)C1
67
+ CC12C=C(C#N)C(=O)C=C1C1(C)C=C(C(=O)O)C(=O)C(C)(C)C1CC2
68
+ C1CSC(CCC2COCCO2)(CC2COCCO2)SC1
69
+ CC(c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CCC(CCCNS(C)(=O)=O)(c2ccccc2)OC1=O
70
+ N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)C3O)c1
71
+ OC(C1=NCC(c2c[nH]c3cc(Br)ccc23)N1)c1c[nH]c2cc(Br)ccc12
72
+ NC(CCCCB(O)O)(CCN1CCC(CO)C1)C(=O)O
73
+ COC(=O)CC(c1cc2ccc(OC)cc2[nH]c1=O)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O
74
+ CC(C)=C=CC(C)(C)NS(=O)(=O)NC(C)(C)C=C=C(C)C
75
+ [C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(N(C)C)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)ccc2C)cc1
76
+ CN1Cc2c(C3=CC(CO)NCC3)[nH]c3nccc(c23)-c2cc(F)c(F)cc21
77
+ O=C1C=CC2=C3C=CC(=O)C4C(O)=CC=C(c5ccc(O)c1c52)C34
78
+ NC1(C(=O)O)C(OC2CCCC2)CC2C1C2(F)C(=O)O
79
+ CCON1CCN=C1[NH2+]c1ccc(CCc2ccc([NH2+]C3=NCCN3OCC)cc2)cc1
80
+ C=C1C=CC(C2C=CC(=O)NC2=O)OC1COC(c1ccccc1)(c1ccccc1)c1ccccc1
81
+ CC1c2ncc(Cn3cncn3)n2CCN1C1CCOCC1
82
+ Cn1cc(O)c(-c2c3c(O)ccnc3n3c(N)nccc23)nc1=N
83
+ COCON1C(=O)C(=CC(C)C)N=C(CC(C)C)C1=O
84
+ COc1cc(OC)c2c(c1)=CC(C)[NH+](c1ccc(OC)c3c(OC)cc(C)cc13)C=2C
85
+ C[N+](C)(C)CC1CS(=O)C(C2CCCCC2)(C2CCCCC2)O1
86
+ CC1=C(CC(=O)NCCNC(=O)[N-]c2c[n+](-c3ccccc3)no2)c2cc(F)ccc2C1=Cc1ccc(S(C)(=O)=O)cc1
87
+ CN(C)N=C1NS(=O)(=O)c2cc3c(=O)n(C)[nH]c3cc2S1
88
+ C=CCCCCCC=CCCC(C(C)S(C)=O)N(C)C
89
+ CSC1=C(C)SC(=Cc2ccc(C=C3SC(C)=C(SC)S3)cc2)S1
90
+ CCCCCCCN1C(C)=CSC1=CC=C(C=Cc1scc(C)[n+]1CCCCCCC)c1scc(C)[n+]1CCCCCCC
91
+ CC1(c2ccc(-c3cc(F)c4[nH]nc(C5CC5)c4c3)[nH]c2=O)CCCNC1=O
92
+ CC(C)OCCCNC(=O)C12CNCC1CN(S(C)(=O)=O)C2
93
+ N#CCCSC1=NC(c2cc3cc(Cl)ccc3nc2Cl)C=C(c2ccc([N+](=O)[O-])cc2)N1
94
+ CC1=C2CC3Cc4c(CO)oc(-c5ccc(B(O)O)cc5)c4C3=C2Oc2cc(B(O)O)ccc21
95
+ C=C(C)C1CCC(C)C(N(C)c2[nH]cnc3nccc2-3)C1
96
+ O=C(Nc1ccsc1)NC1CC2C(=O)NCC(CCC(=O)N3CCc4ccccc43)N2C1
97
+ O=C1C=C(C2C=CCCC2)C(=O)C=C1C1C=CCCC1
98
+ CC(=O)CC12NC(=O)N(C)N=C1N(C)C(=O)N(C)C2=O
99
+ COC(=O)C(CSc1ccc(C(C)(C)C)cc1)n1c(=O)n2n(c1=O)C(C(=O)NCC1CCC(N)CC1)C=CC2
100
+ OC(C1CCC=NN1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
benchmarks/sascore/targets_with_sascore_4.5_5.5.smi ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ O=c1ccc2c3c(c4ccccc4n13)=CC[NH+]2CCBr
2
+ O=C(Nc1cc(Cl)cc(Cl)c1)C1C2C=CC3(O2)C1C(=O)N(CCC1=CCCCC1)C3C(=O)NC1CCCCC1
3
+ Oc1ccc(C=Cc2c(CCc3ccc(CNCC4(C5=NCN=C5)CCCCC45CCCC5)cc3)c(O)c(O)c3c(O)cccc23)cc1O
4
+ CC1CC=CC2(CCCC3CCC4(CCCC4)CC32)C1
5
+ CC=C(C)c1cc(=O)c2c(CC)cc3c(c2o1)C(=O)c1c(O)c(C2CC(NC)C(O)C(CC)O2)cc(C2CC(NC)C(O)C(CC)O2)c1C3=O
6
+ NC(CCCC[NH+]1CC(CCC(N)C(=O)O)CC(CCC(N)C(=O)O)C1CCCC(N)C(=O)O)C(=O)O
7
+ O=C(NC1C2CC3CC1CC(O)(C3)C2)c1sc(OC2CCOCC2)nc1C1CCCO1
8
+ CC1CCC2(OC1)OC1CC3C4=CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C
9
+ O=P1(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O1
10
+ Cc1nc(NC(C)c2ccc(OC(F)(F)F)cc2)nc(NC2CC(CO)C(O)C2O)c1-c1nc2c(CCC#N)nccc2s1
11
+ C1=CCC2=NCCSCCN=C3C=CC=CCC3=NCCSCCN=C2C=C1
12
+ CC(C)c1cc(C(C)(C)CC(C)(C)C)cc2c1OCCOCCOCc1cc(C(C)(C)C)cc(c1C(=O)O)COCCOCCO2
13
+ c1ccc2c(c1)C1=Nc3[nH]c(c4ccccc34)N=c3[nH]c(c4ccccc34)=Nc3[nH]c(c4ccccc34)NC2=N1
14
+ C1CN(C2=C(N3CC4CCC3C4)NC3=NONC3=N2)CCS1
15
+ CCC(C)C1C(=O)[N+]2([O-])Oc3ccc(C4=C(O)C(=O)C(c5ccc(O)cc5)=C(O)C4=O)cc3OC2(C(C)CC)C(=O)N1O
16
+ Cc1cc(C2c3c(n[nH]c3C)OC(=N)C2C#N)c(C)s1
17
+ CC(CC(=O)C(C)C(CC(C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)Cl
18
+ CN(C)c1ccc(CN2C3CCC2CC(N2CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C2)C3)c(F)c1C#N
19
+ C=C1CCCc2cc(cc3c2C(=O)C(=O)c2c(C)coc2-3)C(C)=CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
20
+ CN1CCC2=C3C1=CC(=NC=Cc1ccc([O-])cc1)C(O)=C3[NH+](C)C2
21
+ C=CC(C)(C)C12C=C(O)C(=O)N3C(=Cc4cn(C(C)(C)CC(C)=O)cn4)C(=O)NC31N(OC)c1ccccc12
22
+ FC(F)(F)c1ccccc1CNC1C2CC3CCCC(C2)N3C1C(c1ccccc1)c1ccccc1
23
+ CCCC(=NOCC)C1=C(O)CC(C2CCCS(=O)C2)CC1=O
24
+ CC12C=CC(=O)C=C1C(F)CC1C3CC4OC(c5ccc(CSc6ccc(O)cc6)cc5)OC4(C(=O)CO)C3(C)CC(O)C12F
25
+ OC1C(Br)=CC(n2cc(-c3cccc(-c4cn(C5C=C(Br)C(O)C(O)C5O)nn4)c3)nn2)C(O)C1O
26
+ COP(C)(=O)OCC1C(C=C(C)C)C1(C)COP(C)(=O)OC
27
+ CCCC1C2(O)CC3(O)C=CCC45CCC67CC=CC4(CCC1(CO2)C35)C6(C)CCC1(C)CCC(C)(C(=O)O)CC17
28
+ CC(C)N(C(=S)N=C1SSC(NC(=S)N(C(C)C)C(C)C)[NH+]1C1CCCCC1)C(C)C
29
+ CC(=O)CC1CC1C1OC2=C(Br)CC(C=C=CBr)OC21
30
+ CC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(=O)O)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
31
+ COCC(O)C(OC)C(OC)C1=CC2C(C)=NN(C)C2N=C1
32
+ CCOC(=O)C1=c2cc(C(C(=O)OCC)P(=O)(OCC)OCC)sc2=C(C)OP1(=O)OCC
33
+ O=C1OCCC1=CC(CC1CCNC1=O)NC(=O)C(Cc1ccc(F)c(F)c1)n1ccc2cc(Br)[nH]c2c1=O
34
+ C[NH+]1C=C([O-])C(c2c3c(O)ccnc3n3c(N)nccc23)=NC1N
35
+ COC1CC(C)(C)Oc2ccc3c4c([nH]c3c21)C(C)(C)C=CN1C(=O)C2=CCCN2C(=O)C1C4
36
+ COC1(C)C(C)(C)OC2(C)Oc3c(cc(C=NO)nc3-c3ccccn3)OC2(O)C1(C)O
37
+ NC1=NONC1N1N=NC(C(=O)NN=Cc2ccncc2)C1CN1CCCCC1
38
+ C=CCC(C)(C)CNC1CC(N)C2(CCC=CCO2)C(O)C1O
39
+ CCC(C)C1NC(=O)C(NC)Cc2cc(c(OC)cc2OC)C=CNC(=O)C(CC(C)C)NC1=O
40
+ CN1C=c2c3c(ccc2=C2C=CC4C=C5OCOC5=CC4=C21)OCO3
41
+ CC(C)C1OC(=O)C2=C1C(O)C1OC(=O)C3(C)C(O)C4OC4C2(C)C13
42
+ Cc1ccc(C2C([N+](=O)[O-])=C3N(Cc4ccc(Cl)nc4)CCN3C(c3ccc(C)o3)C2(C2=NCCN2Cc2ccc(Cl)nc2)[N+](=O)[O-])o1
43
+ O=C([O-])C=C1CC2C3C4=CC(=O)OC45CC(C3[N+]34CCCC3C1(O)CC24)N1CCCC15
44
+ CCCCC(CNCC)COC(=O)C12OC1(CC=C(C)CC1(c3ccnc(N)c3)CCCN=C(NC)N1)C(=O)c1ccccc1C2=O
45
+ O=C(O)CC1CCC(C2CCC(CCCCCCC3C=CC=CC=CC3)O2)OO1
46
+ O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCOC12CC=CC(CCC1)C2
47
+ Cc1cc(S(=O)(=O)C2=NNC(Nc3ccccc3)N2)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)C2=NNC(Nc3ccccc3)N2)cc1Cl
48
+ CC(C)(C)[Si](C)(C)OC1CC(N2CCC(c3cc(C#N)cc(NC4=NC(NC5CC5)=C5NC=C(C#N)N5N4)c3Cl)CC2)CCC1N
49
+ CCC(C)C=CC=CC=CC(=O)C=C(O)C1=C2C=C(CC(O)CO)C(=CNCCN3CCOCC3)C(=O)C2(C)OC1=O
50
+ FC1(F)CC=CC(Cl)=C1C(F)(F)C12CSCN1c1ccccc1N2
51
+ COc1c(C)c(OCC2C(C)(O)CCC3C(C)(C)CCCC32C)c2c(c1C(=O)O)CN(C(CCC(=O)O)C(=O)O)C2=O
52
+ CC1CC(=O)C2=C(CC(O)C3(O)C2C(=O)c2cccc(O)c2C3O)C1O
53
+ Cc1nc2nccc(=O)n2c(=O)c1=C1Sc2c(c(C3CO3)c3c(c2C2CO2)SC(=c2c(C)nc4nccc(=O)n4c2=O)S3)S1
54
+ CN1CCC23C1=NCCC21C(=Nc2cc(Br)ccc23)Nc2c(Cl)cc(Cl)cc21
55
+ CCC12CCCNC3=C(C(=O)C(=O)C=C3C3CC4(CC)CCCN5CCc6c(n3c3ccccc63)C54)C3=C1N(CCC2)CC3
56
+ O=c1cc(CCc2ccccc2)oc2c1C1c3c(ccc4oc(CCc5ccccc5)cc(=O)c34)OC(C2O)C1O
57
+ C=C(C)C(Br)CC(Br)C(C)=CC=NOCc1c(F)c(F)c(F)c(F)c1F
58
+ CNC(=O)C1[Se]C(n2cnc3nc(Cl)nc(NCc4cccc(I)c4)c32)C(O)C1O
59
+ CC1=C2C3OC(=O)C4(CC(c5ccc(Br)cc5)=NO4)C3CCC2(C)C=CC1=O
60
+ N#CC1(c2ccc(-c3c(F)cc(N4CC(Cn5ccnn5)OC4=O)cc3F)cn2)C2CS(=O)CC21
61
+ CCC=CC(CC)CC1(C)CC(CC)C(CCOC)OO1
62
+ c1cc2nc3ccc4cc3cc2cc1CNCCNCCNCc1ccc2nc3ccc(cc3cc2c1)CNCCNCCNC4
63
+ CC1=CC(OC=C2C(=O)OC3c4c(ccc(C)c4C)C(O)C23)OC1=O
64
+ CC1=C2CCCCC23C2C(=O)N(C)C(=O)C2ON3OC1
65
+ CNC(=O)CC(NC(C)=O)C(=O)NC(CC(C)C)B1OC2CC3CC(C3(C)C)C2(C)O1
66
+ O=C(NCC1CC2CCC1O2)NS(=O)(=O)N1CCC(CCNC(=O)c2cccc3c2OCCO3)CC1
67
+ CC12CCCC3(C)c4cc5c(cc4C(=O)C(O)(OC1)C23)C(O)=C1C(=NCCS1(=O)=O)C5=O
68
+ CC12CCC(O)C(C)(C3SCCS3)C1CCC(C1SCCS1)C2C=Cc1ccc(-c2cccc(F)c2)cn1
69
+ OC1C(NC2CCOCC2)C2COC(O2)C1n1cncn1
70
+ O=c1nc[nH]c2c1nnn2C1CC(CO)C(CO)C1CO
71
+ O=C1COc2cnc(CNC34CCC(CC5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
72
+ COC1CC2CCC(C1)N2c1nc(-c2c(C)ccc3[nH]nc(C)c23)nc2c1CN(c1c(F)c(C3CC3)nn1C)CC2
73
+ CC1CC2OCOC2C(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)O1
74
+ COC1=C(C)C(=O)C2=C(C1=O)C(CNC(=O)C(C)N)N1C(C#N)C3Cc4cc(C)c(OC)c(O)c4C(C1C2)N3C
75
+ CC(C=CC1CC2(CO2)CC(C)(C)O1)=CCC1CCC(NC(=O)C=CC(C)OC(=O)C(C)C)CC1
76
+ CC(C)c1cc(C(C)C)c(P2(=O)CC3C(Cl)(Cl)C3(C)C2)c(C(C)C)c1
77
+ Nc1nc2c(c(=O)[nH]1)NC(=C(C(=O)CO)C1=NC3=C(CC(N)NC3=O)NC1)CN2
78
+ CC(=CC(C)CC(C)C)c1c2c([nH]c(=O)c1C)C(=O)C(=O)C([NH+]=[N-])C2=O
79
+ NC(Cc1nc[nH]c1Sc1cc(O)c(O)c(Sc2nc[nH]c2CC(N)C(=O)O)c1CC(N)C(=O)O)C(=O)O
80
+ CC=CC=CC=CC=C(C)C1OCC(C)C(OC)C1O
81
+ CCN1C(=CC=c2sc(=CC3=[N+](CC)C4C=Cc5ccccc5C4S3)n(CC)c2=O)Sc2ccc3ccccc3c21
82
+ NCC1CCC(C(=O)NC2CC=CCCCc3ccccc3-c3c[nH]c2n3)CC1
83
+ CCCCS(=O)(=O)C=CC1C2C=CC(C2)C1S(=O)(=O)CCCC
84
+ C=CCC=CC=CC1OC2CC3OC4CCCCOC4(C)CC3(C)OC2C=CC1(C)O
85
+ C=CCCCCCCCCCCC1(O)C(SCCNC(=N)N)CC2N1CCC[NH+]2CCCCCNC(=N)N
86
+ CC1(C)CC23CC(C)(C)c4cccc(c42)OCc2ccc4ccc5ccc(nc5c4n2)COc2cccc1c23
87
+ C=C1C(=O)C2(C(=O)N1OC)C(=CCC)C=CC(=O)C2O
88
+ COc1ccc2ccc(=O)oc2c1CC(OCC(C)(C)C(C)(C)O)C(C)(O)CC(C)(O)C(O)Cc1c(OC)cc(OC)c2ccc(=O)oc12
89
+ C[As](C)(=O)CC1CCC(OCC(O)COP(=O)(O)OCC(O)CO)O1
90
+ COc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(C(N=O)N4CCNCC4C)c(F)c3)NC(=O)NC1=O)C2
91
+ CC(=O)Nc1ccc(C2NC(C(=O)NC3=CC4CC5C=CC=CC5C4C=C3)CS2)cc1
92
+ COCC(Cn1ccnc1[N+](=O)[O-])OP(=O)(N1CC1(C)C)N1CC1(C)C
93
+ CCCOC(=O)C1C2C(=O)CC(c3ccc(OCCc4ccccn4)cc32)C1C(=O)OCC[Si](C)(C)C
94
+ O=C(OCC12COP(=O)(OC1)OC2)C(C(F)(F)F)C(F)(F)F
95
+ CC1CC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(-c4cccnn4)cc3)CC2(C)C1C(=O)C1CC1
96
+ Cc1nc(C(C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2C2CC3C2)no1
97
+ Cc1cc(C2=C(c3ccc(O)c(C)c3)C3C(S(=O)(=O)Oc4ccccc4F)CC2S3=O)ccc1O
98
+ CC1=C2SC3=C(C)C(=O)C(C)(C)NC3(C)CC2=NC(C)(C)C1=O
99
+ CCC(C)Cc1ccc2c(c1O)C(=O)OC(CC(C=Cc1coc(CC(O)C(C)C(O)CC)n1)OC1OCC(O)C(O)C1O)C2
100
+ O=S(=O)(c1ccccc1)C1CN2OC1(S(=O)(=O)c1ccccc1)CC2c1ccc(Br)cc1
benchmarks/sascore/targets_with_sascore_5.5_6.5.smi ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CC(C)=CCCC(C)=CCNCCNC1C2C3CC4C2C(O)C2C4C3C12
2
+ CC1CC2CCCC3CC4CC(C1)(C1CCC5CCCC6CC(C)C4=C1N56)N23
3
+ C1CN(CCC23OC4(CCN5CCNCC5)C5C6CC(C7C6C4C72)C53)CCN1
4
+ COC(=O)C1=COC(C)C2(C)C[NH+]3CCC4C5CCCCC5[N-]C4C3CC12
5
+ C=CC1(C)CCC2(C)C(CCC3(C)C(=C)CC(CCC4(C)C=C(O)C5C(CCC6C(C)(C)CCCC56C)C4)=CC32)C1
6
+ CC1CCC(c2ccco2)N2CC3(CCC12)CC1(CCC2C(C)CCC(c4ccco4)N2C1O)CS3
7
+ CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C21CN(c2ccc3c(cnn3CCN3CCOCC3)c2)CO1
8
+ N#Cc1cnn2c3cc(nc12)N1CCC(C1)OCC=CCOc1cccc(c1)N3
9
+ CC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
10
+ C1=CCCCC2=CCCN(CCC=CCCCCCC3=CCCN(CCC=CCCC1)C3)C2
11
+ O=S(=O)(O)c1cc2ccc1C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(S(=O)(=O)O)c1)C=Cc1ccc(cc1S(=O)(=O)O)N=N2
12
+ COc1cc2c(cc1O)=C1C=C([O-])C=C3CC[NH+](C=2)C31
13
+ CC1CCCCC(CCCCCl)c2c(O)cc(cc2O)C(O)C(C)CCCCC(CCCC(Cl)Cl)c2c(O)cc(cc2O)C1
14
+ CN(C)c1cc(NC(=O)CNC2CC3CCC2C3)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O
15
+ CON=C1CCC2(C)C(CCC3C4CCC5(CC(C)=C4CC32)OC2CC(C)CNC2C5C)C1
16
+ ClC1CCC(C(CN2CC[NH2+]C2)OCC2CCSC2Cl)C(Cl)C1
17
+ C=C(C)C1CCC(C)C2(C1)OOC1(CC(C(=C)C)CCC1C)OO2
18
+ CC1CCC2(C)C=CC3(C)C(=CCC4C5(C)C(=CCC43C)C(C)(CO)C(O)CC5O)C2C1C
19
+ CNCC1CC2(CC3C4Cc5cc(O)cc(c5)Cc5ccccc5CNC(C)CSSCC(C4)CC3C3(C=CCC(C)C3)C2)CC12CCCC2
20
+ CC(C)C1CCC2(C)C3CCC45CCCC46OC(C(=O)C4(C)COC7(C)CCC4O7)CC26C1N(C3)C5
21
+ C=C(NC(=O)OC)C1C(=CCSSSC)C(O)(CC=O)C#CC=CC#CC1O
22
+ C[N+]1(C)C2CC(OC(=O)C(O)(C3=CC4OC4S3)c3cccs3)CC1C1OC12
23
+ CC(=O)OC1COC(SC2CC(NC(N)=S)=C3OCC2O3)C(OC(C)=O)C1OC(C)=O
24
+ CSSC1(C(C)C)C(=O)N2C(=CC3(C45c6ccccc6NC4N4C(=O)C(CO)N(C)C(=O)C4(O)C5O)c4ccccc4NC23)C(=O)N1C
25
+ CC(C)C1=C(O)C(=O)C2=CC3=C(CCC4C(=O)C(O)CC5(C)CCC6(C)C(C(C)C)=C(O)C(=O)C6C=C45)C(=O)C(O)CC3(C)CCC21C
26
+ OC1C=CC2OC3CC(O)C1C2C31Oc2cccc3cccc(c23)O1
27
+ CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)OCc2cn(CSc3ccccc3)nn2)OC(=O)CC(O)C(C)C1
28
+ COC(=O)C1CC2=C3C=CC4C(=O)N(CC3CCC3=C2C1CC3)CC4C
29
+ CCN(CC)CCS(=O)(=O)C1CCN2C(=O)c3coc(n3)CC(=O)CC(O)C=C(C)C=CCNC(=O)C=CC(C)C(C(C)C)OC(=O)C12
30
+ COc1ccc(-n2nc(C)c3c2N(C)C2(C)CC4C3(C)C3CC4(C2)N(C)c2c(c(C)nn2-c2ccc(OC)cc2)C3C)cc1
31
+ Cc1c2c(n3c1CCN(C(=O)C1CC(F)CN1)CC(C)C(C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
32
+ CCCC(=O)OC1CC(C)N2CC3(NC)CC4(C(=O)Nc5c(C(=O)C6OC6(C)C)cccc54)C(C)(C=O)C3CC2C1
33
+ CC1(C)OCC(C2OC3OC(C)(C)OC3C2OC2OC3COC4(CCCCC4)OC3C3OC4(CCCCC4)OC23)O1
34
+ O=C(O)C(=C1OC(=O)C(C2=CC(=O)C3(O)C4C(=O)CC3C2C=C4C2=C(O)C(=C(C(=O)O)c3ccc(O)cc3)OC2=O)=C1O)c1ccc(O)cc1
35
+ C=CC(=CC1OCC(C=CC=CC)C1O)CCC1OCC(C=CC=CC)C1O
36
+ CCC1CC2(Cc3ccc(C#N)cc3C23N=C(N)N(CC(C)(C)F)C3=O)CC(C)C1OC
37
+ CC1OC(C)C2OC3(O)c4c5c(c(O)c6c7c5c5c8c(c(O)c1c2c48)C(=O)C(Cl)(Cl)C5(O)OC7C(C)OC6C)C(=O)C3(Cl)Cl
38
+ CC1COC(C(O)C(C)(O)C2CCC34OCC#CC(c5ccccc5)COC5CCC6(C)C(C5)C(=O)C=C3C6CCC24C)C1C
39
+ CC(C(=O)N(C)CC1CCCCC1)C1CCC2(C)CC3SC(C4CC[NH2+]CC4)[NH2+]C3C(C)C2C1O
40
+ C=C1CCC2(CC1O)CC1CN2C(=Cc2ccc(O)cc2)CN1C
41
+ CCC1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2CC2=CNC3NCC(Cc4ccccc4)C(Cn4ccnc4)(SSC1)C3=C2
42
+ COC1=CC(=O)C2=C(C1=O)C(O)C1OC3(Oc4c(cc5cc(C)oc(=O)c5c4O)C(O)C3O)C(O)C1=C2O
43
+ CC12CCSSC3(CCCCC3)C3(CCCC4=C5CC1CC(CO)C(CCCCO)C52CC4=O)CCNC(N)=N3
44
+ C=C(C)C(=O)OC1(C#CC(C)(C)OOC(C)(C)CCC)CC2CC1C(C)C2(C)C
45
+ CC1CC2=C3C1=CC1(C)CC(O)C(C)(CC(O)C(O)C(C)(O)CO)C1C3CCC2=CCl
46
+ CCCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2C(=O)C3(C(=O)CCC)CC(C)(C3=O)C2O)C1
47
+ C1=CC2C(C3CN(c4ccccc4)N=C13)C1C3C4C=CC21C=CC43
48
+ CC1=C(CCC2C(C)(O)CCC3OC(C)(C)C(O)CCC32C)C2C(CC1OO)C(C)(O)CCC2(C)C
49
+ CC12CC34CC1CC(O2)C3C(C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)CC4SC(=O)c1ccc(Br)cc1
50
+ Clc1ccc2cc1OCCCCCON1CCN(CC1)CC1CNc3ncnc(c31)N2
51
+ CC1(O)C(=O)N2C3C(=O)NC(=O)NC3=NCC2(O)C(C(=O)OC2C(O)C(O)C(O)C(O)C2O)C12C(=O)Nc1cc(Br)ccc12
52
+ O=C(O)C(=O)CC[NH2+]C(CC[NH+]1CCC1C(=O)[O-])C(=O)[O-]
53
+ COCCc1cc2[nH]c1=CC=c1[nH]c(cc1CCOC)=c1cc(CCOC)c([nH]1)=CC=c1[nH]c=2cc1CCO
54
+ CC1(C)C2CC3=C(CCC4(O3)C(=O)CC3CC4C3(C)C)C1C2
55
+ COC1=C(C)C(=O)OC1=C1OC23CCC[N+]4([O-])CCCC(O2)C4C3C1C
56
+ CCN1CC23OC2CC(O)C24C1C(CC32)C1(O)CC(OC)C2CC4C13OCOC23
57
+ CC(C)=CCCC(C)C1C2=C(C3CC3C(C)CC1O)C(C(O)C1C(C=O)=CCC=C(C)CC(O)C1C(C)CCC=C(C)C)OC2=O
58
+ CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1OC(=O)c1c(N)cccc1Cl)C1C(CC3C)C1(C)C
59
+ Cc1cc2c(cc1Cl)C1(CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC1)CC2C(C)(C)C(=O)N1CC2CC1CO2
60
+ CC[N+](C)(C)C1C=C2C=CC3C(CCC45CN(C)C(C)C4CCC35)C2(C)CC1
61
+ COC1=NC2SSC3c4cc(Cl)c(OC)cc4OC13N(OC)C2=O
62
+ COC1CCC(CC[NH+]2C(N)C(C(=O)NCC3CCC4OCOC4C3)CC3C(=O)N4CCCC(C)C4NC32)CC1OC
63
+ CCc1cc2c(cc1O)C(C)=CC=CC(C)CC(C)=CCC1CC(CC2=O)CC2(CCC(C)C(CC)O2)C1
64
+ CC(C)=CCC1CCC(O)C2C1NC1C(O)CCCC1[NH+]2[O-]
65
+ C=CCN=C1SCCCCN1N1C(=O)C2C(C1=O)C1(C(C)C)C=CC2(C)CC1
66
+ CC(C)C1CC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CCC1S(C)=O
67
+ C=C1CC(OC)(C(O)C(=O)NC(OC)C2OC(CC(COC)OC)C(C)(C)CC2O)OC(C)C1C
68
+ O=C1O[B-]2([NH2+]C1Cc1ccc(O)cc1)C1CCCC2CCC1
69
+ O=C1C=C2SC3CC24CC1N1CCc2c[nH]c5c(O)c(c4c1c25)N3
70
+ CC(C)(O)C1OC(OC2C(OC3OCC(O)C(O)C3O)COC(OC3COC(O)C(O)C3O)C2O)C(O)C1O
71
+ CC1CC2(C)COC1C(C)C21OC(C)C(C)C(O)C1C
72
+ CC1(C)C2CC3(C(C=O)CCC13)C(O)C(CCCCCCCC(=O)CCCCCCCCO)=C2C(=O)O
73
+ CS(=O)(=O)N1Cc2cccc(c2)C(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
74
+ CC1(C)CCCC2=C1CCC13CCC(C)(CC21C)C(=O)C3
75
+ CC1CC(=O)N2CCCC3=C(C1)C(C1C(=O)C4CCCN5CCCC4=C1CC(C)CC5=O)C(=O)C3CCC2
76
+ CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O
77
+ CN1C2CSC1C1CSC(C3CSC(c4ccccc4O)=N3)N1C2=O
78
+ COc1cc(C2Oc3cc(OC)c4c5c3C(C#CCC([NH+]3C=CNC3)CC5Cc3cc(O)ccc3-4)C2O)ccc1O
79
+ C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C=CC1=CC(C2(CCC3=CCOC3=O)C(=C)CCC3C(C)(CO)C(O)CCC32C)OC1=O
80
+ C=C(CO)C12OC1C1(C)C(=CC2=O)C(OC(=O)C(O)(CO)CC(C)CC(C)C(C)O)CCC1C
81
+ CC(C)S(=O)(=O)c1ccc2cc1NC1=NC(=Nc3ccc(S(=O)(=O)C(C)C)c(c3)NC3=NC=C(Cl)C(=N2)N3)C(Cl)=CN1
82
+ CCC1C=CC(O)C(C=C(C)C)OC(=O)C2(C)C=CC(=O)Nc3c2c(C)c2c(c(O)c(C)cc2c3C)C(=O)CC1
83
+ Cc1cc2c(c(=O)[nH]1)C1CC(O)(N2)C(C)NC(=O)C=CC(O)CCC(C)NC1=O
84
+ CCC=CC=CCCC=CC=CC=CCC1NC(=O)CNC(=O)CNC(=O)C(O)C2OC(=O)CC2NC(=O)C1O
85
+ O=C1NC2CC3(O)c4cc(O)ccc4N4C(=O)c5cccc(c5NC43)Oc3ccc(cc3)CC1NC2=O
86
+ OCC1C2CC(Nc3ncnc4c3ncn4C3CC4C(Cl)CC3C4CO)C1CC2Cl
87
+ CC(NCC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21)C1C2CCC3CC(C2)CC31
88
+ C=C1NCC(C)C(CCC(C)C(=O)C=CC(C)=CCCC(C)CCCCCC)OC(=O)C(CCC(N)=O)NC(=O)C(C)CNC1=O
89
+ C1C2CC3CC1C[B-]([NH2+]C14CC5CC(CC(C5)C1)C4)(C2)C3
90
+ CC12CC(COC(=O)C3C=CC(O)C(O)C3)(OC1(COC(=O)c1ccccc1)OC13COc4occ(c41)C3)C(O)C2O
91
+ COC(=O)NC(C(=O)NN(CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C
92
+ Cc1csc(=[NH+]C23CC4CC(CC(C4)C2)C3)n1C(P(=O)([O-])O)P(=O)(O)O
93
+ CCCC1CC(OC)CC(C)=CC2CC(OC(=O)c3ccccc3CCc3coc(C=CCNC(=O)OC)n3)CC(CC(=O)O1)O2
94
+ CC1=CC(=O)CC2OC3C=C(C)C45Oc6c(C)c(C)oc(=O)c6C4OC(O)C54CCC1C2(C)C34
95
+ CC=C(C)C(=O)OC1CC(OC(C)=O)C2(CO)COC3C(O)C4(C)C5=CC(=O)OC(C(=COC)CC(O)C(=O)O)C5(C)CCC4C1(C)C32
96
+ CC12OC=C3CC(O)C4C(CC=C5CC(O)C(O)CC54C)C(=O)OC(CO1)C32
97
+ C=C1C2CC(O)C(C)(C)C(O)C2(O)CC23C=C(C)C(CCC12)C3O
98
+ C=C1C(=O)CC2C(CC2(C)CO)C(=C)CCC1OC(=O)C1CCC=C(C)C(=O)CC2C1CC2(C)C
99
+ OCC1=CC(NC2CC(CO)C(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1C(CO)OC(O)C(O)C1O
100
+ CC(C)(C)C(=O)SC1CC2=CC(=O)C=CC2(C)C2C=CC3(C)C(CCC34CCC(=O)O4)C12
benchmarks/sascore/targets_with_sascore_6.5_7.5.smi ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ O=S(O)OCC1OC(OC2(COS(=O)O)OC(COS(=O)O)C(OS(=O)O)C2OS(=O)O)C(OS(=O)O)C(OS(=O)O)C1OS(=O)O
2
+ O=C1C2=C3C4=C5C(=CNC15)CCN4C1CC3(C=C(Br)C1O)CCN2
3
+ CCCCCC1C(=O)NC23CC45C(=C(CC)CCCC(OC)C(=O)C4(C)C12)Oc1c(O)ccc(c15)C3=O
4
+ CC12CC3CC4=C(C5CC6C(C)(C)CCCC6(C)CC5CC4=O)C(O3)C3(C1)C(=O)CC1C(CCC4C(C)(C)CCCC14C)C3=CO2
5
+ COC(=O)NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2OC2OC(C)C(NO)C(O)C2O)C(O)C1=O
6
+ CC1COC(C(O)C(C)(O)C2CC3CCC4=C5C6CCC2(C)C53OCC#CC(c2ccccc2)COC2CCC6(C)C(C2)C4=O)C1C
7
+ CCOC(C)OC(OC(C)OC(C)OC(C)OCC(OCC)OCC)C1C2CC(COC(=O)c3c(C(=O)O)cccc3C(=O)O)C3(C2)CC1C3
8
+ C=CC1(C)CC(=O)C23OS(=O)OC4CCC(C)(C)C(C5OS(=O)OC5C2(C)O1)C43C
9
+ COC(CC(C)C(O)C=CC=CCNC(=O)C(C)(C)C(O)C(C)=CC=CC=CC(C)=C(C)[NH+]([O-])O)C1(O)C(C)C(=O)N(C)C12C(=O)OC2C
10
+ CN1C(CN2C(=O)C3CSSCC2C(=O)N3CC2CSC(C3CN=C(c4ccccc4O)O3)N2C)CSC1C1COC(c2ccccc2O)=N1
11
+ C=C(C)C#CC1(O)C2OC3(C)OC1C1OC(C)(C)C(O)CC1(O3)C2O
12
+ C=C1CC2C=CC3(CC(C)CC13)C1C2C1(CN)CCC
13
+ COc1ccc2cc1C(=O)OCC1OC(Oc3cc4c(c(OC)c3C)C(=O)CC(O4)c3ccc(OC)c-2c3)C(OC)C(OC)C1OC
14
+ O=CN1CCCCCCCCCCC23CC4C(=O)N(CCCC=CCC=CCC(O)C=C2C(=O)C4CC1)C3
15
+ CCC(C)CC(C)C=CC1C=CC(O)C2OC3(C)OC(=O)C12C3O
16
+ CC12CC3(O)OC(C)(O1)C1c4oc5cc(O)c(O)c(C(=O)O)c5c(=O)c4CC34COc3cc(O)c(O)c(C(=O)O)c3C14O2
17
+ COC(=O)C1=C2CCC3=C2C2(C1)C1(C)C(O)CC4C(C)CN(CC1CC3)C42O
18
+ Cc1c[nH]c(C)c1C(=O)OC(C)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4
19
+ CCC(=O)C1=CC2OCC1C(NC=C1C(=O)OC3CC(C)C(O)(CO)C13)CC21C(=O)N(OC)c2ccccc21
20
+ COc1c(C23CCN(C)C4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)NC1CCC34C=CCN5CCC21C53OC(=O)C4
21
+ O=C1C2=CCCC1(O)C#Cc1ccccc1C#CC2O
22
+ CC(=CC(O)CC(C)C1CC(O)C23CCC#CCC4(C)C(=O)CCC56CCCCCC12CC(=O)C5=C3C(O)CC46)C(=O)O
23
+ CC=CCCCCCC1C=C2C3(CC(=O)O)CC4=C(C(=O)OC4=O)C4C1CC(C(=O)CCC=CC)OC24OC3=O
24
+ CC1OC(=O)C23C4(C)CC=C5C(=CC(=O)OC5(C)C)C45CC(C)(C4(O)OC5(C)OC142)C31CO1
25
+ ClC[N+]12CCCCC=CCCC3C=C4CN(CCCCC=CCCC(C1)C4CC2)C3
26
+ COC(=O)CC1Cc2cc3c(c(O)c2C(C)O1)C(=O)C1CC3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C12OC1(CC(CC(=O)O)OC2C)C3=O
27
+ CC1=C2CC3C(CC(C)C24CC1C1(C4)C(=O)OC2CC(C)C4CC(O)OC(O)C4(C)CC21)OC(=O)C3C
28
+ COC1=CC(=O)c2c(O)c(OC)c(CC(C)O)c3c2C12OOC31C(CC(C)O)=C(OC)C(=O)c3c(O)cc(OC)c2c31
29
+ CC#CC#CC#CC#CC#CC#CC#COOC1C(C)=CC23CC(C)CC4C(C(C=C(CO)C(O)C12O)C3=O)C4(C)C
30
+ CC(C)C1C(O)C2C3(C)CC4(O)OC(C5C(C)CCC53O)C2(O)C14C
31
+ CC1=CCC2(O)C3(C)CCC4(C)C(O)(C(C)C)CC3(O)C4(O)C2(OO)C1=O
32
+ COC1C2(O)COC3=CC(=O)C(C4C5(O)COC6=CC(=O)C=CC64c4cc(O)c(O)cc4C5)=CC31c1cc(O)c(O)cc1C2
33
+ C=C1C2C(CO)CC3(C(=O)CCc4cccc(c4)C4(CCC5(CCCC5)C4)C4c5cc6cc(ccc6cc5C=CC4O)CC13C)C2(O)OC
34
+ C=C1CCC2CCC34OC3(C(O)(CC(C)=CC(O)C1)OC4OCC)C2(C)C
35
+ COC(=O)C(C)C1CCC(C)(C2CC3(C)C(C)CC4=CC5(C)CCC4(OO5)C3(C)O2)OO1
36
+ C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC)C8OC)OC7C6O3)C5O4
37
+ CC12CCC3C(C)(N=C=S)CCC4C(C)(C)OOC(O1)C34O2
38
+ C=CC1(C)CCC2C34OC5OC(=O)C(C=C3C=C(OC)OC(=O)C14)C52C
39
+ C=C1C(=O)C23C4OC(C)(C)OC25OCC2(C(n6cc(-c7ccccc7)nn6)C=CC(C)(C)C2C5O)C3CCC14
40
+ COCCCOC1CCC2(C)C(C1)C(=O)C=C1C2CCC2(C)C1(O)CCC21C#CCC2NC3(O)C=CC2C2C(C)C(OC23)C(O)C1(C)O
41
+ CC(COC(=O)N1c2ccccc2C23OC24CCCC3C#CC=CC#CC14)S(=O)(=O)c1ccccc1
42
+ CC1OC1(C)C(=O)OC1C2OC(=O)C3(C)C1CC14C2=COC(OC(=O)CC(C)(C)O)C1CC(O)C34
43
+ CC(C)CC(=O)CC(C)C1CCC2(C)C1(C)CCC1(C)C3=C(CC4OC412)C1(C)COC(C3)OC1=O
44
+ CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)C(O)CCC4C34CCC12C4
45
+ COC1Oc2cccc3c2N(C1=O)C1(OC(C)=O)C2OC(C)C4C(=O)C31CCN(C)CCC42
46
+ CC1(O)C2CC3C(C(=O)O)=COC(OC4OC(COC(=O)CC(=O)O2)C(O)C(O)C4O)C31
47
+ C=C1C(=O)OC2CC(C)C3=CC(=O)C4(CC5(C)C(=O)CC46C(C)CC4OC(=O)C(=C)C4CC56)C3CC12
48
+ CC1(C)OCC2(C)C(CCC3(C)C2CC=C2C(O)C4CC23CCC42COC(C)(C)O2)O1
49
+ C=C(C)C1CCC23COC4(OO2)C2=C(C(=O)C(C)=CC1C23)C(O)C4C
50
+ CC(C)C1(O)C(=O)C2C3=C(CCC4C(C)(C)CCCC34C)C1C1C(O)(C(C)C)C(=O)C=C3C4(C)CCCC(C)(C)C4CCC321
51
+ CC(=O)OC1C(O)C(CO)OC(OC(C=Nc2cnc([NH+]([O-])O)s2)C(CO)OC(O)C=Nc2cnc([NH+]([O-])O)s2)C1O
52
+ CC1=CCC2CCCC3(CCCC3C(C)C=CC(O)C=C(Cl)CCOC1=O)N2
53
+ CC1=C2CC34CC(C)(OC3(O)C3(O)COC(C3)C4=O)C2CC1
54
+ CCC(C)C(=O)OC1CC2(C)OC(O)(CC2O)C(C)=CC2OC(=O)C3(CCN=N3)C21
55
+ COC1(C)C(Br)CCC2(C)C3CC4C5C(=O)C3(CCC21)C(=O)C45C
56
+ CC1(O)C(=O)C23CC1CC(O)C2C12COC(O)C1C(C)(C)C(O)CC2OC3=O
57
+ CC(=O)N1c2ccccc2C2(n3cc(CC45SSC(CO)(C(=O)N4C)N(C)C5=O)c4ccccc43)CC34SSC(CO)(C(=O)N3C12)N(C)C4=O
58
+ OC1C2=CCC=CC=CC=CCCN3CC45CCCCCCCCCCCCN(CC1C4CC23)C5
59
+ O=C1c2ccc([NH+]([O-])O)cc2[NH+]([O-])C1c1cccc(C2C(=O)c3ccc([NH+]([O-])O)cc3[NH+]2[O-])c1
60
+ N=C1NCCSSCC2(O)OC(COC(=O)CC(=O)O)C(O)C(ON1)C2OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OCO4
61
+ CC1CC(C)C(O)=C2C(=O)OC34CC(C)(O)C5(C)OC23C(CC4C5O)C1=O
62
+ O=C1CC2SC3CC24CC1N1CCc2c[nH]c5c(O)c(c4c1c25)N3
63
+ C=C1CCC2(C)CCC3(C)C4C(OC(C)=O)C(O)C56COC(O)C4(CCC3(C(=O)OC)C2(O)C1)C5CC(O)C(O)C6C
64
+ C#CC1OC2CC1OC2C(Br)C1OC(CC)C(Br)CC1Br
65
+ C=C1CC23C(O)C4C5C6(C)CC(=O)CC57C(N4C6)C2(O)C(=O)C1C(O)C73
66
+ C=C1C2CC3C(=O)C45CCC3(C1O)C(C2)C4=CCCC5(C)C=O
67
+ NC(N)=[NH+]C1CCOCC2OC(OC3C(O)C4C(=O)C5CCCCC5C(=O)C4CC13)C(OCCC1CC[NH2+]C(N)C1)C(O)C2O
68
+ CC1=C2C3OC(=O)C(C)C3CCC(C)(O)C2C2C3C(=O)C(C)C4(C5OC(=O)C(C)C5CCC(C)(O)C34)C12
69
+ Cn1c(Br)c2c3c1C(=O)C1=C4C3[NH+](CC2)C2C(O)C(Br)=CC4(C=CN1)C2O
70
+ CC1=C(C(=O)OC23OCC4(C)C5(O)CCC(C)C5(CC(=O)C24C)C3O)CCC1=O
71
+ CC=CCC(C)=CC1CC2C=CC(CC(C)C=C(C)C(OC)CC=CC(OC3OC(OC)C(O)C(OC)C3O)CC(=O)O1)OO2
72
+ COC12CCC3(CO1)C(CCC1(C)C3CC=C3C4C(C)C(C)CC(OC(=O)C=C(C)C)C4(C(=O)O)CCC31C)C2(C)C
73
+ CC1CC23OC45CC(C)(C)C(Sc6ccccc6)C4C(=O)C(C)(C=C2C1Sc1ccccc1)C3(O)C5C
74
+ CCOC(=O)C1CC2C(Cl)=CC13C1Cc4ccc(OC)c5c4C3(CCN1C)C2(C)O5
75
+ CC1CCN2CC34CC5(CC(=O)N(C)C5=O)C(C)(C)C3CC12C(=O)N4
76
+ CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2
77
+ C=CCOC(=O)N1C2C#CC=CC#CC3(O)C(=O)CC(C)C24OC34C2=CC(=O)C=CC21OC
78
+ CC=C(C)C(=O)OC1OC2CC3C(C)(CCC(CCOC(C)=O)COC(C)=O)C(C)C(OC(C)=O)C(OC(C)=O)C13C1(CO1)C2
79
+ C=C1C=C2C3(C)CCC(O)C(C)(C)C3CCC23C2(C)C(O)C(C)(O)C(C4CCC5C(C)(C)C(=O)CCC5(C)C42)C3(C)C1(C)O
80
+ CC1=CC(=O)C2(O)C3(O)C(=O)C4C5(CO)C6CC1(C3(C)C5CC(=O)O6)C42C
81
+ CC(=O)NCCCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C(C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
82
+ C=C1CC23CCC4C(C)(C)CCCC4(C)C2CCC1C3OC(=O)CC(=O)OC1C2(C)CCC(C2)C1(C)C
83
+ CC(=O)OC(C)C(C)=CC(=O)OC1C(C)CC2OC1(O)C(O)C1(C)CCC(O1)C(C)(C)C=CC(C)C2=O
84
+ C=C(C)C1CCC2(C(=O)O)CCC34C(=O)OC5(CCC3C12)C4(C)CCC12OC15C(C)CC2(C)C
85
+ CC1=COC(=O)C23COC4C12C(=O)CC1(C3)C(O)CCC(C)C41C
86
+ CC12CC34C=CC5(OO3)C(=O)c3c(O)cccc3C(=O)C5=C(O4)C(O)(O)C1O2
87
+ CC1OCC23CC1(O)C(=O)OC1CCN4CC=C(COC(=O)C2(C)O3)C14
88
+ CCCC(=O)OC1CC2CC(O)CC(CC(C)C=CC=CCC3OC(CC3C)C(O)CC3OC(=O)C1(O)C3OC(=O)CCC)O2
89
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