prajwalsahu5 commited on Jun 4, 2023

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b3c2eb7

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.gitattributes +9 -0
Dataset/bace.txt +691 -0
Dataset/bbbp.txt +1567 -0
Dataset/dataset_cleansed.smi.txt +3 -0
Dataset/ecoli_0.smi +120 -0
Dataset/functions.csv +1246 -0
Dataset/vocab.csv +0 -0
E_coli activity prediction model/Functional_groups_filtered.csv +0 -0
E_coli activity prediction model/__pycache__/data.cpython-39.pyc +0 -0
E_coli activity prediction model/__pycache__/fsr_fg_model.cpython-39.pyc +0 -0
E_coli activity prediction model/__pycache__/train_cli.cpython-39.pyc +0 -0
E_coli activity prediction model/codes_drug_chembl_1500.txt +2657 -0
E_coli activity prediction model/data.py +155 -0
E_coli activity prediction model/epoch=22-step=5359.ckpt +3 -0
E_coli activity prediction model/fsr_fg_model.py +75 -0
E_coli activity prediction model/subword_units_map_drug_chembl_1500.csv +2587 -0
E_coli activity prediction model/test_ecoli.ipynb +510 -0
E_coli activity prediction model/train_cli.py +82 -0
Experiments/BACE/bace extract.ipynb +862 -0
Experiments/BACE/bace.csv +0 -0
Experiments/BACE/bace.txt +691 -0
Experiments/BACE/outputs/FSR/bace_fsr.txt +100 -0
Experiments/BACE/outputs/bace probab.ipynb +92 -0
Experiments/BACE/outputs/bace_gen.txt +100 -0
Experiments/BACE/outputs/bace_probab.csv +101 -0
Experiments/BACE/outputs/bbbp probab.ipynb +92 -0
Experiments/BACE/running utils/base_config.json +23 -0
Experiments/BACE/running utils/functions.csv +1246 -0
Experiments/BACE/running utils/medium.txt +0 -0
Experiments/BACE/running utils/vocab.csv +0 -0
Experiments/BBBP/BBBP.csv +0 -0
Experiments/BBBP/bbbp extract improved.ipynb +376 -0
Experiments/BBBP/bbbp extract.ipynb +212 -0
Experiments/BBBP/bbbp.txt +1567 -0
Experiments/BBBP/outputs/FSR/bbbp probab.ipynb +92 -0
Experiments/BBBP/outputs/FSR/bbbp_fsr_probab.csv +101 -0
Experiments/BBBP/outputs/FSR/bbbp_gen_fsr.txt +100 -0
Experiments/BBBP/outputs/FSR/bbbp_imp.txt +100 -0
Experiments/BBBP/outputs/FSR/bbbp_probab.csv +101 -0
Experiments/BBBP/outputs/bbbp.png +0 -0
Experiments/BBBP/outputs/bbbp_gen.txt +100 -0
Experiments/BBBP/running utils/base_config.json +23 -0
Experiments/BBBP/running utils/functions.csv +1246 -0
Experiments/BBBP/running utils/medium.txt +0 -0
Experiments/BBBP/running utils/moses250.txt +0 -0
Experiments/BBBP/running utils/vocab.csv +0 -0
Experiments/E. Coli Iteration Outputs/fsr/iter 0/maccs iter 0.png +0 -0
Experiments/E. Coli Iteration Outputs/fsr/iter 1/iter1 probab fsr.png +0 -0
Experiments/E. Coli Iteration Outputs/fsr/iter 1/iter1.png +0 -0
Experiments/E. Coli Iteration Outputs/fsr/iter 1/iter1_fsr.csv +101 -0

.gitattributes CHANGED Viewed

@@ -32,3 +32,12 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text

 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text
+Pre-Trained[[:space:]]LSTM/FSR/experiments/2023-02-27/LSTM_Chem/checkpoints/LSTM_Chem-01-0.61.hdf5 filter=lfs diff=lfs merge=lfs -text
+Pre-Trained[[:space:]]LSTM/FSR/experiments/2023-02-27/LSTM_Chem/checkpoints/LSTM_Chem-02-0.50.hdf5 filter=lfs diff=lfs merge=lfs -text
+Pre-Trained[[:space:]]LSTM/FSR/experiments/2023-02-27/LSTM_Chem/checkpoints/LSTM_Chem-03-0.46.hdf5 filter=lfs diff=lfs merge=lfs -text
+Pre-Trained[[:space:]]LSTM/FSR/experiments/2023-02-27/LSTM_Chem/checkpoints/LSTM_Chem-04-0.44.hdf5 filter=lfs diff=lfs merge=lfs -text
+Pre-Trained[[:space:]]LSTM/No[[:space:]]FSR/experiments/2023-02-26/LSTM_Chem/checkpoints/LSTM_Chem-01-0.47.hdf5 filter=lfs diff=lfs merge=lfs -text
+Pre-Trained[[:space:]]LSTM/No[[:space:]]FSR/experiments/2023-02-26/LSTM_Chem/checkpoints/LSTM_Chem-02-0.43.hdf5 filter=lfs diff=lfs merge=lfs -text
+Pre-Trained[[:space:]]LSTM/No[[:space:]]FSR/experiments/2023-02-26/LSTM_Chem/checkpoints/LSTM_Chem-03-0.41.hdf5 filter=lfs diff=lfs merge=lfs -text
+Pre-Trained[[:space:]]LSTM/No[[:space:]]FSR/experiments/2023-02-26/LSTM_Chem/checkpoints/LSTM_Chem-04-0.40.hdf5 filter=lfs diff=lfs merge=lfs -text
+Dataset/dataset_cleansed.smi.txt filter=lfs diff=lfs merge=lfs -text

Dataset/bace.txt ADDED Viewed

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+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)CF
+FC1(F)CN2C(=NC1)[C@]([NH+]=C2N)(c1cc(ccc1)C#CCOC)c1ccc(OC(F)F)cc1
+O1C[C@H](NC(=O)c2cc(cc(c2)[C@@H](O)[NH2+][C@H](C\C=C\C1)c1ccccc1)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C
+[NH+]=1[C@](N=C(C)C=1N)(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC
+O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC)N
+O1c2c(cc(cc2)-c2cc(ccc2)C#N)[C@]2(N=C(N)N(C)C2=O)CC1(C)C
+O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)Cc1ccccc1
+Clc1ccc(nc1)C(=O)Nc1cc([C@]2([NH+]=C(N)[C@@H]3[C@H](C2)C3)C)c(F)cc1
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)c1ccccc1)C
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+OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C
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+S(=O)(=O)(N1CC([NH2+]CC1)C(O)C(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)Cc1cc(F)cc(F)c1)c1cc(ccc1)C
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
+OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C
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+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NC(C)C)C)CC(C)C)C(=O)NC(C)c1ccccc1)C
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+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)NC(C)c1ccccc1)C
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)C(=O)c1ccccc1)-c1cc(ccc1)C#N
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1OC)-c1cc(ccc1)C#N
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+O=C1N(C)C(=[NH2+])NC1(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1C#N)-c1cc(ccc1)C#N
+O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)(O)C[NH2+]C1CCOCC1)C
+Clc1cc(cc(C)c1NC(=O)C)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C[NH2+]C(C(O)C)C(=O)NCC(C)C)C(=O)NC(C)c1ccccc1)C
+O1CCCCCCNC(=O)CC(NC(=O)C(NC1=O)C(C)C)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)CC(C)C
+Fc1ccc(NC(=O)C(CC([NH3+])C(NC(=O)c2cc(ccc2)C(=O)N(CCC)CCC)Cc2ccccc2)C)cc1
+Fc1c2c(ccc1)C([NH+]=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)F
+Clc1cc(cc(Cl)c1N)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N
+s1cc(cc1C1(N=C(N)N(C)C(=O)C1)C)-c1cc(ccc1)C#N
+Clc1cc(cnc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)C1CC1
+s1c(ccc1-c1cc(C#N)c(F)cc1)C12N=C(N)N(C)C(=O)C1CN(C2)c1ccccc1
+O(C)c1cc(ccc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)c1ccccc1
+O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C
+O(C)c1cc(ccc1)CN1CC(NC1=O)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1
+O=C1N(C)C(=[NH2+])NC1(c1cc(ccc1)-c1cccnc1)c1ccccc1
+O(c1cc2CN(C(CCC(=O)N(C)C3CCCCC3)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
+O=C1N(C)C(=[NH2+])NC1(c1ccccc1)c1ccccc1
+O=C1NC(CN1Cc1ccccc1)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1
+n1c2c(cc(cc2)-c2ccccc2C#CC(C)(C)C)ccc1N
+O=C(NCC1CCCCC1)CCc1cc2c(nc1N)cccc2
+O=C(N(C)C1CCCCC1)CCc1cc2c(nc1N)cccc2
+s1cc(cc1)-c1cc2c(nc(N)cc2)cc1
+Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3C)CC2)c(OC(C)C)c(OC)c1
+Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3)CC2)c(OC(C)C)c(OC)c1
+Oc1ccc(cc1C1CCCCC1)CC[NH3+]
+Oc1ccc(cc1CC)CC[NH3+]
+Oc1ccc(cc1)CC([NH3+])C
+Oc1ccc(cc1)CC[NH3+]
+O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1
+Fc1cc(ccc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
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+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OC)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
+S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]Cc2cc(ccc2)C(C)C)ccc3)c1)CCC
+O1CCCCOc2cc(CC(NC(=O)c3cc(N4CCCC4=O)cc1c3)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)ccc2
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cccnc2)C1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ncccc2)C1
+s1ccnc1-c1cc(cc(F)c1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1cc(cc(c1)C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1cc(ccc1F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]C2(CC2)c2cc(ccc2)C(C)C)ccc3)c1)CCC
+S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+S1(=O)(=O)CC(Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1
+S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1
+Fc1ccc(cc1OC(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+FC(F)(F)c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1ccc(cc1C#N)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(NC(=O)c2ncccc2)ccc1
+O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
+O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(N4CCCC4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
+Fc1c2c(cc(F)c1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#CC
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ccccc2)C1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ncccc2)C1
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+Fc1ccc(cc1CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C#C
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\O)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCC(F)(F)F)Cc1ccccc1)C
+S(=O)(=O)(N(c1cc(cc(OCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
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+S1(=O)(=O)CC(Cc2cc(O[C@@H](C(F)(F)F)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
+s1ccnc1-c1cc(ccc1)CC(NC(=O)C(O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@H](C\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)c1ccccc1)C
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)C#C)CC12CCC2)CC(C)(C)C
+Fc1ccccc1CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1cc(ccc1OC)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1ccccc1)C(=O)NC(C)c1ccccc1)C
+Fc1ccc(cc1C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+s1ccnc1-c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1ccc(cc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C1CCCC1)c1ccccc1)C
+S1(=O)(=O)CC(Cc2cc(O[C@H](COCCOC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+s1ccnc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OC
+Fc1ccc(cc1OC)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)CNc1ccccc1)Cc1ccccc1)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCOCC1)Cc1ccccc1)CC
+S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C(C)C)c1ccccc1)C
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
+s1cncc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
+s1cc(nc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C
+s1ccnc1-c1cc(ccc1)CC(NC(=O)COCC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)(C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2cccnc2)C1
+O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(c4ncccc4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
+S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(F)(F)F)Cc1ccccc1
+S(=O)(=O)(N(c1cc(cc(N2CCCC2=O)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
+S1(=O)(=O)CC(Cc2cc(OCC(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
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+O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C
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+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1OC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCc2c1cc(OC)cc2
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+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
+O=C1N(C)C(=NC12CC(Cc1c2cc(cc1)-c1cc(ccc1)C#N)(C)C)N
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+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2ncn(c2c1)CC)Cc1ccccc1
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+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NO)CC1)c1cc(ccc1)C(C)(C)C
+O1CCCCNc2cc(N3C=COC3)cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
+Clc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C(F)F
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(NC(=O)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)F)Cc1ccccc1)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)CC
+Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
+Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cc1)C([NH3+])(Cc1ccccc1)C)C
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C(F)(F)F)C
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C\C1CC1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\COC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCOC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCOC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C[C@H](O)C
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC2CC2)ccc1
+Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
+Fc1ccc(cc1C#CCF)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
+O=C(NCc1ccccc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)(C)C)N
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC1CCCCC1)N
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(C)C
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)(C)C
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(CC)CC
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C1CCCC1
+O1CCCC1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+S(=O)(=O)(N(c1ccccc1)c1cc(cnc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(F)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C
+FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
+Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+Clc1cc(cc(Cl)c1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccc(OC)cc1
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCCOc3cc2)CC12CCC2)CC(C)(C)C
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CC)Cc1ccccc1)C
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)Cc1ccccc1
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C(C)C
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
+Brc1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
+Clc1cc(cc(F)c1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COCC2)C)c(F)cc1
+FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC(F)F)cc1
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(O)CC1)c1cc(ccc1)C(C)(C)C
+S(C)C1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C
+Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1
+S1(=O)(=O)CC(Cc2cc(OCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Clc1cc(cc(F)c1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
+O=C1N(CCC1)C(C)(C)C1CC(CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1cccnc1)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1
+S1(=O)(=O)CC(Cc2cc(OC3COC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2)ccc1F)N
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2[nH]cc(c2c1)CC)Cc1ccccc1
+S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
+S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CCC(F)(F)F)C
+S(=O)(=O)(N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cc(ccc2)C(F)(F)F)c1C)c1ccccc1)C
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
+O(C)c1c(cc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(cnc1)C#CC)C
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
+Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)c2cccnc2)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
+S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
+S(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1
+O1CCCCNc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
+O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(C)C
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)nc2)ccc1F)N
+Clc1ccc(nc1)C(=O)Nc1cc(C23N=C(N)COCC2C3)c(F)cc1
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(nc2)CC)c1)Cc1ccccc1
+S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)CNc1ccc(OC)cc1
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCC(C)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+S1(=O)(=O)CC(Cc2cc(-c3n[nH]cc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Clc1cc(cc(Cl)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+FC(F)Oc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+Fc1ccc(OC)cc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccncc1
+FC(C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)CC(F)(F)F
+Clc1nc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1
+s1ccnc1-c1ccc(cc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N2C1=NOCC2)N)c1ccc(OC(F)(F)F)cc1
+O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
+O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)CC)N
+O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
+Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC)cc1
+Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OCCF)cc1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC
+FC(F)C\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCC
+FC(F)COc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+Fc1ccc(cc1OCC\C=C(\F)/F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC\C=C(\F)/F)ccc1
+Fc1ccc(cc1C#CCCC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
+Clc1cc2c(n(cc2C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cc(OC)ccc2)C(=O)N(CCCC)C)cc1
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC(C)C)N
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)C)N
+Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(F)(F)F
+s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2F)c(F)cc1
+Fc1ncccc1-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccc(OC(F)F)cc1
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
+S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
+s1cncc1CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)C)C(O)C1[NH2+]CC(O)C1
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3(CC2)CC3)C)c(F)cc1
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)(F)C(F)(F)F)Cc1ccccc1)C
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)C)c1ccccc1)C
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
+S1(=O)(=O)CC(Cc2cc(O[C@@H](COCC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C#C)ccc1F)N
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)C[NH+](C1)C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C(F)(F)F)c1cc(ccc1)C(C)(C)C
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2ccncc2)CC12CCC2)CC(C)(C)C
+S1(=O)CC(Cc2cc(OC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Fc1ncccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2nnn(c2c1)CC)Cc1ccccc1
+FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1
+O=C(NCC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC([NH3+])C1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
+Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cccc2F)c1cc(ncc1)C(F)F
+FC(F)Oc1cc(ccc1OC(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Clc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+O=C(N1CCC(CC1C1CCCCC1)c1ccccc1)C1C[NH2+]CC12CCCc1nc(ccc12)C
+S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
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+O=C1N(C)C(=NC1(c1cc(ccc1)-c1nccnc1)c1ccncc1)N
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+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C
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+FC(F)(F)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+S(=O)(=O)(N(C)c1cc(ccc1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C
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+Fc1ccccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
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+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCC2)N)c1ccc(OC(F)(F)F)cc1
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCCC2)N)c1ccc(OC(F)(F)F)cc1
+O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C)N
+FCCCC(=O)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+FCCC[C@@H](F)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
+Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C(C)C
+s1cc(cc1CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
+Clc1scc(c1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(C)C)ccc2)C1
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC
+O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)c1cc(ccc1)C(C)C)C
+s1ccnc1NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C
+S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC1CCOCC1)Cc1ccccc1)(=O)=O
+Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C1CC1
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2occ(c2c1)CC)Cc1ccccc1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C)ccc1F)N
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOC1
+O=C(NCc1cccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+Fc1c(cccc1OC)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1
+S1(=O)(=O)N(CCCC1)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C
+O(C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+O1CCOc2c1cc(cc2)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCCC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\C1CC1
+s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(F)cc1
+s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1nccnc1
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC
+O(C)c1ccc(cc1)C1(N=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cccnc1
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCc2nc(ncc2C1)C)c1cc(ccc1)C(C)(C)C
+S(=O)(=O)(Nc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C
+S1(=O)(=O)CC(Cc2cc(C3CC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(O)C1
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3C(C2)C3)C)c(F)cc1
+O(C)c1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N
+O(C)c1ccc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1
+Fc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+O(C)c1ccc(cc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NOC)CC1)c1cc(ccc1)C(C)(C)C
+o1cccc1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
+O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1cc(ncc1)C)N
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)=C
+Fc1ccc(cc1OCCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C)N
+FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1
+S1(=O)(=O)CC(Cc2cc(OCCOC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1

Dataset/bbbp.txt ADDED Viewed

	@@ -0,0 +1,1567 @@

+[Cl].CC(C)NCC(O)COc1cccc2ccccc12
+C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
+c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO3)=O
+C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C
+Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
+CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O
+CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC5)C1=O
+Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14
+COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O
+NC(N)=NC(=O)c1nc(Cl)c(N)nc1N
+CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O
+C(Cl)Cl
+C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O
+CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
+CCN1N=NN(CCN2CCC(CC2)(COC)N(C(=O)CC)c3ccccc3)C1=O
+CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
+CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3
+COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3
+Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl
+CCCC(C)C
+C[C@H](N)Cc1ccccc1
+CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12
+CCC(=O)N(c1ccccc1)C2(CCN(CCc3sccc3)CC2)COC
+CN(C)C(=O)Cc1n2cc(C)ccc2nc1c3ccc(C)cc3
+CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2
+FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1
+O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O
+CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
+C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O
+c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1
+CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C
+CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3
+CCOC(=O)c1cncn1C(C)c2ccccc2
+CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
+IC1=C(N([H])[H])C=CC(C2=NC3=CC=C(O[H])C=C3S2)=C1
+CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34
+C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl
+c1ccc(cc1)c1csc(n1)N=C(N)N
+CC(N)COc1c(C)cccc1C
+CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2
+ClC1=CC=C(C2=C1)SC3=C(N2CCCNC)C=CC=C3
+CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1
+Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O
+n(ccc1)c(c1)CCN(C)C
+O=C1N(CCC1)CCCCN2CCN(CC2)c3cc(C(F)(F)F)ccn3
+COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
+c1(ccccc1)CC
+c1ccc(cc1N)c1csc(n1)N=C(N)N
+CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
+c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O
+ClC1=CC=C(SC(C=CC=C2)=C2N3CCCN)C3=C1
+CN(C)Cc1ccc(CSCCNC2=C([N+]([O-])=O)C(Cc3ccccc3)=CN2)o1
+n(ccc1)c(c1)CCNC
+O=N([O-])C1=C(CN=C1NCCSCc2ncccc2)Cc3ccccc3
+[Cl-].CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.[H+]
+c1(nc(NC(N)=[NH2])sc1)CSCCNC(=[NH]C#N)NC
+CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
+CCC(NC(=O)c1c(c(nc2c1cccc2)c1ccccc1)C)c1ccccc1
+ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1
+CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1
+CNCCCC12CCC(c3ccccc13)c4ccccc24
+N1(Cc2cc(OCCCNc3nccs3)ccc2)CCCCC1
+[Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3
+C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N
+C1CCCCC1
+Cc1csc(n1)N=C(N)N
+CCCN(CCc1c2c(c(cc1)O)NC(=O)C2)CCC
+Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1
+CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3
+N1(Cc2cc(OCCCNc3oc4ccccc4n3)ccc2)CCCCC1
+OC12c3c(Oc4c(C)cccc4C2CN(CC1)C)cccc3
+[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O
+c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2
+Cc1ncc(n1CC(O)CCl)[N+]([O-])=O
+CCCN(CCc1c2c(ccc1)NC(=O)C2)CCC
+Clc1cc2c(Oc3ccccc3C3CNCC32)cc1
+CN(CCC=C1c2ccccc2CCc2ccccc12)C
+CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)/c4csc(N)n4
+N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1
+OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3
+[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O
+c12c3c(C(NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC
+C1CCN(CC1)Cc1cc(OCCCO)ccc1
+Cc1ncsc1CCCl
+CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O
+ClCC(F)(F)F
+CN1C(=O)c2c(cccc2Cl)n2cnc(c2C1)c1noc(n1)C(C)C
+CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
+NC(CC=C)c1ccccc1c2noc3c2cccc3
+OC1C(N2CCC1)=NC(C)=C(CCN3CCC(CC3)c4c5ccc(F)cc5on4)C2=O
+CC(=O)Nc1ccc(O)cc1
+OC(=O)CCC(O)=O.FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CCC5OCCCO5)CC4)c2c1
+OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
+O=C1Nc2ccccc2N1C3CCN(CCOc4ccccc4)CC3
+COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
+CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35
+CN1CCCC(C1)CN2c3ccccc3Sc4ccccc24
+NC1=NC(=O)C(O1)c2ccccc2
+C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C
+CCc1cc(ccn1)C(N)=S
+NC(N)=Nc1scc(CSCCC(N)=N[S](N)(=O)=O)n1
+OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
+[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O
+NCC1(CCCCC1)CC(O)=O
+CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34
+CN1CCN(CC1)C2=Nc3ccccc3Cc4ccccc24
+OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
+CCOC(=O)C1(CCN(C)CC1)c2ccccc2
+C1CCN(CC1)C2(CCCCC2)c3ccccc3
+NNCCc1ccccc1.O[S](O)(=O)=O
+CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
+NC(=O)OCCCc1ccccc1
+CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
+OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CN=CNc23
+OCC[C@@H]1CCN(CC\C=C2/c3ccc(F)cc3Sc4ccc(cc24)C(F)(F)F)CC1
+Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5
+OCCN1CCN(CC\C=C/2c3ccccc3COc4ccc(Cl)cc24)CC1
+NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3
+Clc1ccc2N(CC3CC3)C(=O)CN=C(c4ccccc4)c2c1
+CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
+CCC1(C(=O)NCNC1=O)c2ccccc2
+CCN(CC)CCOC(=O)c1ccc(N)cc1
+OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3
+CN(C)CCCN1c2ccccc2Sc3ccccc13
+CC(C)NCC(O)COc1cccc2[nH]ccc12
+CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O
+O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
+NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F
+NC(N)=O
+CC(CN1c2ccccc2Sc3ccccc13)N(C)C
+CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1
+CC(C)c1cccc(C(C)C)c1O
+CNCCCC1c2ccccc2C=Cc3ccccc13
+O=C1C=CNN=C1
+Fc1ccccc1C2=NCC(=S)N(CC(F)(F)F)c3ccc(Cl)cc23
+CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6
+CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6
+CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
+[H+].[Cl-].Clc1ccc2Sc3ccccc3N(CCCN4CCC5(CC4)NC(=O)CS5)c2c1
+c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O
+Nc1c2CCCCc2nc3ccccc13
+CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13
+COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC
+CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
+COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45
+CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1
+CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1
+CN1CCN(CC/C=C/2c3ccccc3Sc4ccc(cc24)[S](=O)(=O)N(C)C)CC1
+[Cl-].N[C@@H]1C[C@H]1c2ccccc2.[H+]
+Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2
+C[S](=O)(=O)OCCCCO[S](C)(=O)=O
+CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
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Dataset/dataset_cleansed.smi.txt ADDED Viewed

	@@ -0,0 +1,3 @@

+version https://git-lfs.github.com/spec/v1
+oid sha256:6bc64364feacaafc628d189a08abac64677f157bcd3d43d5ca9255e3d24e3d2c
+size 23474807

Dataset/ecoli_0.smi ADDED Viewed

	@@ -0,0 +1,120 @@

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+O=S(=O)(O)O.Oc1cccc2cccnc12
+Oc1c(Cl)cc(Cl)c2cccnc12

Dataset/functions.csv ADDED Viewed

	@@ -0,0 +1,1246 @@

+,Len,Functional grp name,SMARTS,Smiles,Validity
+0,7,Acid anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+1,8,Diacyl peroxides,[CX3](=[OX1])[OX2][OX2][CX3](=[OX1]),O=COOC=O,Valid
+2,15,Phenyl esters,[cR1]1([OX2][CX3](=[OX1])[#6])[cR1][cR1][cR1][cR1][cR1]1,CC(=O)Oc1ccccc1,Valid
+3,5,Isocyanates,[NX2]=[CX2]=[OX1],N=C=O,Valid
+4,8,β-Lactams,[NX3]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCN1,Valid
+5,4,Thioesters,[CX3](=[SX1])[SX2],SC=S,Valid
+6,13,N-Chloro-sulfonamides,[Sv6X4](=[OX1])(=[OX1])[NX3H1]Cl,O=S(=O)[NH]Cl,Valid
+7,5,Epoxides,[CX4]1[CX4][OX2]1,C1CO1,Valid
+8,12,Dialkyl sulfonates,[CX4][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(C)(=O)=O,Valid
+9,13,Dialkyl sulfates,[CX4][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(=O)(=O)OC,Valid
+10,11,Ring strained amides,[NX3H1]1[CX4][CX4][CX3]1(=[OX1]),O=C1CC[NH]1,Valid
+11,18,Hydroquinones,[OH1]c1ccc([OH1])cc1,[OH]c1ccc([OH])cc1,Valid
+12,16,Catechols,[OH1]c1c([OH1])cccc1,[OH]c1ccccc1[OH],Valid
+13,18,Resorcinols,[OH1]c1cc([OH1])ccc1,[OH]c1cccc([OH])c1,Valid
+14,16,O-Alkyl hydroquinones precursors,[OH1]c1ccc([OX2][CX4])cc1,COc1ccc([OH])cc1,Valid
+15,16,O-Alkyl resorcinols precursors,[OH1]c1cc([OX2][CX4])ccc1,COc1cccc([OH])c1,Valid
+16,14,O-Alkyl catechols precursors,[OH1]c1c([OX2][CX4])cccc1,COc1ccccc1[OH],Valid
+17,4,Thiols,[#16X2H1],[SH],Valid
+18,7,Hydroperoxides and precursors,[#6][OX2][OX2][OH1],COO[OH],Valid
+19,7,Dithiocarbamates,[SX2][CX3](=[SX1])[NX3],NC(S)=S,Valid
+20,3,Nitroso (general),[NX2]=[OX1],N=O,Valid
+21,3,Azo-type (general),[NX2]=[NX2],N=N,Valid
+22,5,Alkyl nitrite (specific),[OX1]=[NX2][OX2][CX4],CON=O,Valid
+23,5,Epoxide (specific),[CX4]1[OX2][CX4]1,C1CO1,Valid
+24,8,Aziridine (specific),[CX4]1[NX3H1][CX4]1,C1C[NH]1,Valid
+25,4,Triazene (specific),[NX3!R][NX2!R]=[NX2!R],NN=N,Valid
+26,32,Bay-region in polycyclic aromatic hydrocarbons (specific),[cR1H1]1[cR1H1][cR1][cR1][cR2]2[cR2]1[cR2]3[cR2]([cR1][cR1]2)[cR1][cR1][cR1H1][cR1H1]3,c1cc2ccc3cc[cH][cH]c3c2[cH][cH]1,Valid
+27,32,K-region in polycyclic aromatic hydrocarbons (specific),[cR1]1[cR1][cR1][cR1H1][cR2]2[cR2]1[cR2]3c([cR1H1][cR1H1]2)[cR1H1][cR1][cR1][cR1]3,c1c[cH]c2[cH][cH]c3[cH]cccc3c2c1,Valid
+28,11,Sulfonate-bonded carbon atom (additional),[CX4][Sv6X4](=[OX1])(=[OX1])[OX2],CS(O)(=O)=O,Valid
+29,6,"α, β-Unsaturated aldehyde (additional)",[CX3]=[CX3][CX3;H1]=[OX1],C=CC=O,Valid
+30,8,β-Propiolactone (additional),[OX2]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCO1,Valid
+31,11,"α,β-Unsaturated alkoxy (additional)",[CX4][OX2][CX3H1]=[CX3H1],CO[CH]=[CH],Valid
+32,7,N-Methylol derivatives,[OX2;H1][CH2][NX3],N[CH2]O,Valid
+33,5,Alkyl nitrite,[OX1]=[NX2][OX2][CX4],CON=O,Valid
+34,2,Hydrazine,[NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])][NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])],NN,Valid
+35,5,Alkyl and aryl N-nitroso groups,[#6][NX3][NX2]=[OX1],CNN=O,Valid
+36,6,"α, β-Unsaturated aliphatic alkoxy group",C[CX3;H1]=[CX3;H1][OX2][#6],CC=COC,Valid
+37,18,Aromatic ring N-oxide,[O-][N+]1=CC=CC=C1,[O-][N+]1=CC=CC=C1,Valid
+38,8,N-Nitroso-N-dialkylamines,[NX3]([CX4])([CX4])[NX2]=[OX1],CN(C)N=O,Valid
+39,10,N-Nitroso-N-alkylnitriles,[OX1]=[NX2][NX3]([CX4])[CX2]#[NX1],CN(C#N)N=O,Valid
+40,11,N-Nitroso-N-hydroxylamines,[OX1]=[NX2][NX3]([OH1])[#6],CN([OH])N=O,Valid
+41,8,Propiolactones,[OX2]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCO1,Valid
+42,5,Isocyanate,[NX2]=[CX2]=[OX1],N=C=O,Valid
+43,5,Isothiocyanate,[NX2]=[CX2]=[SX1],N=C=S,Valid
+44,18,Aromatic rings N-oxides,[O-][N+]1=CC=CC=C1,[O-][N+]1=CC=CC=C1,Valid
+45,7,N-Chloroamines,[#6][NX3]([#6])Cl,CN(C)Cl,Valid
+46,5,Aromatic and aliphatic aziridinyl derivatives,[CX4]1[NX3][CX4]1,C1CN1,Valid
+47,7,Derivatives of urethane (carbamates),[NX3][CX3](=[OX1])[OX2],NC(O)=O,Valid
+48,10,Primary alkyl amines,[CH2][NH2],[CH2][NH2],Valid
+49,18,Tertiary alkyl amines,[CH2][NX3]([CH3])[CH3],[CH2]N([CH3])[CH3],Valid
+50,20,Anthracene and anthracene-containing compounds,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,Valid
+51,22,Phenanthrene and phenanthrene-containing compounds,c1ccc2c(c1)ccc3ccccc23,c1ccc2c(c1)ccc1ccccc12,Valid
+52,13,Acylimidazoles,[#6][CX3](=[OX1])n1cncc1,CC(=O)n1ccnc1,Valid
+53,19,Acylbenzotriazoles,[#6][CX3](=[OX1])n1nnc2ccccc12,CC(=O)n1nnc2ccccc21,Valid
+54,7,Anhydrides and mixed anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+55,7,Carbodiimides,[#6][NX2]=[CX2]=[NX2][#6],CN=C=NC,Valid
+56,4,Thiocyanates,[SX2][CX2]#[NX1],N#CS,Valid
+57,21,Sulfonylanhydrides,[#6][Sv6X4](=[OX1])(=[OX1])[OX2][Sv6X4](=[OX1])(=[OX1])[#6],CS(=O)(=O)OS(C)(=O)=O,Valid
+58,12,Alkylsulfonates,[#6][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(C)(=O)=O,Valid
+59,6,All types of 3-valent phosphorus and similar (1),[Pv3X3]([#8])([#8])[#8],OP(O)O,Valid
+60,6,All types of 3-valent phosphorus and similar (5),[Pv3X3]([#6])([#6])([#6]),CP(C)C,Valid
+61,6,All types of 3-valent phosphorus and similar (9),[Pv3X3]([#7])([#7])[#7],NP(N)N,Valid
+62,12,All types of 3-valent phosphorus and similar (10),[PX4+]([#6])([#6])([#6])([#6]),C[P+](C)(C)C,Valid
+63,7,Thiones,[#6][CX3](=[SX1])[#6],CC(C)=S,Valid
+64,7,Thioamides,[#6][CX3](=[SX1])[#7],CC(N)=S,Valid
+65,2,Peroxides,[OX2][OX2],OO,Valid
+66,2,Acyclic disulfides and polysulfides,[SX2!R][SX2!R],SS,Valid
+67,4,Nitroso,[#6][NX2]=[OX1],CN=O,Valid
+68,4,N-Nitroso,[#7][NX2]=[OX1],NN=O,Valid
+69,5,Azo,[#6][NX2]=[NX2][#6],CN=NC,Valid
+70,5,Aldimines and ketimines,[#6][CX3]=[NX2][#6],CC=NC,Valid
+71,5,Hydrazones and similar,[CX3]=[NX2][NX3][#6],CNN=C,Valid
+72,6,Hydroxylamines,[OH1][NX3][#6],CN[OH],Valid
+73,3,Aminals,N[CX4]N,NCN,Valid
+74,12,Ammonium salts,[NX4+]([#6])([#6])([#6])([#6]),C[N+](C)(C)C,Valid
+75,9,Sulfonium salts,[SX3+]([#6])([#6])([#6]),C[S+](C)C,Valid
+76,9,Acrylates and similar,[CX3](=[OX1])([#8])[CX3]=[CX3],C=CC(O)=O,Valid
+77,9,Acrylamides,[CX3](=[OX1])([#7])[CX3]=[CX3],C=CC(N)=O,Valid
+78,9,Vinylketones and similar,[CX3](=[OX1])([#6])[CX3]=[CX3],CC(=O)C=C,Valid
+79,10,Vinylsulfones and similar,[Sv6X4](=[OX1])(=[OX1])[CX3]=[CX3],C=CS(=O)=O,Valid
+80,6,Acrylonitriles,[NX1]#CC=C,C=CC#N,Valid
+81,12,Vinylphosphonates and similar,[Pv5X4](=[OX1])([#8])([#8])[CX3]=[CX3],C=CP(O)(O)=O,Valid
+82,14,Cyclic maleimide-like Michael acceptors,C1(=[OX1])C=CC(=[OX1])[NX3]1,O=C1C=CC(=O)N1,Valid
+83,5,Ketenes,[CX3]=[CX2]=[OX1],C=C=O,Valid
+84,5,Allenes,C=C=C,C=C=C,Valid
+85,5,Oxiranes,[CX4]1[OX2][CX4]1,C1CO1,Valid
+86,5,Thiiranes,[CX4]1[SX2][CX4]1,C1CS1,Valid
+87,5,Aziridines,[CX4]1[NX3][CX4]1,C1CN1,Valid
+88,6,Oxetanes,[CX4]1[OX2][CX4][CX4]1,C1COC1,Valid
+89,6,Thietanes,[CX4]1[SX2][CX4][CX4]1,C1CSC1,Valid
+90,6,Selen in chain,[Sev2X2],[SeH2],Valid
+91,12,O-Silyl derivatives,[Si]([#8])([#6])([#6])([#6]),C[Si](C)(C)O,Valid
+92,12,N-Silyl derivatives,[Si]([#7])([#6])([#6])([#6]),C[Si](C)(C)N,Valid
+93,4,Iodoso and similar hypervalent compounds,[OX1]=[I!X1][#6],CI=O,Valid
+94,7,Linear thioureas,N[CX3](=[SX1])N,NC(N)=S,Valid
+95,7,Linear dithiocarbamates,N[CX3](=[SX1])S,NC(S)=S,Valid
+96,7,Trithiocarbonates,[CX3](=[SX1])(S)S,SC(S)=S,Valid
+97,7,Thioester,[CX3](=[SX1])([#6])S,CC(S)=S,Valid
+98,11,Bunte salts,[Sv6X4](=[OX1])([#8])([#8])[SX2][#6],CSS(O)(O)=O,Valid
+99,1,Positively charged N-heterocycles,[#7v4X3R],N,Valid
+100,18,Ortho-hydroxysubstituted methyl phenyl ether,c1([OH])c(O[CH3])cccc1,[CH3]Oc1ccccc1[OH],Valid
+101,20,Para-hydroxysubstituted methyl phenyl ether,c1([OH])ccc(O[CH3])cc1,[CH3]Oc1ccc([OH])cc1,Valid
+102,22,Para-hydroxysubstituted iso-allyl benzene,c1c([OH])ccc(C=C[CH3])c1,[CH3]C=Cc1ccc([OH])cc1,Valid
+103,25,Para-hydroxysubstituted allylbenzene,c1([OH])ccc([CH2][CH]=[CH2])cc1,C=[CH][CH2]c1ccc([OH])cc1,Valid
+104,27,Para-methoxysubstituted allylbenzene,c1(O[CH3])ccc([CH2][CH]=[CH2])cc1,C=[CH][CH2]c1ccc(O[CH3])cc1,Valid
+105,18,α-Naphthols,[OH]c1cccc2ccccc12,[OH]c1cccc2ccccc12,Valid
+106,12,Dialkyl carbamoylchloride,[NX3]([CX4])([CX4])[CX3](=[OX1])Cl,CN(C)C(=O)Cl,Valid
+107,12,Sulfonic acid esters,[#6][Sv6X4!R](=[OX1])(=[OX1])[OX2!R][#6],COS(C)(=O)=O,Valid
+108,13,Sulfuric acid esters,[#6][OX2!R][Sv6X4!R](=[OX1])(=[OX1])[OX2!R][#6],COS(=O)(=O)OC,Valid
+109,13,Phosphoric acid ester,[Pv5X4]([OX2][#6])([OX2][#6])([OX2][#6])(=[OX1]),COP(=O)(OC)OC,Valid
+110,9,"α, β-Unsaturated amides",[#6]=[#6][CX3](=[OX1])[NX3],C=CC(N)=O,Valid
+111,6,"α, β-Unsaturated nitriles",C=CC#[NX1],C=CC#N,Valid
+112,11,"α, β-Unsaturated aldehydes",C=C[CX3]([H])=[OX1],[H]C(=O)C=C,Valid
+113,10,"α, β-Unsaturated sulfones",[#6]=[#6][Sv6X4](=[OX1])(=[OX1]),C=CS(=O)=O,Valid
+114,10,"α, β-Unsaturated carboxylic acid ester (acrylates)",[#6]=[#6][CX3](=[OX1])[OX2][#6],COC(=O)C=C,Valid
+115,12,"α, β-Unsaturated carboxylic acid",[CX3]=[CX3][CX3](=[OX1])[OX2H1],C=CC(=O)[OH],Valid
+116,12,Ammonium compounds,[NX4+]([CX4])([CX4])([CX4])([CX4]),C[N+](C)(C)C,Valid
+117,9,Sulfonium compounds,[SX3+]([CX4])([CX4])([CX4]),C[S+](C)C,Valid
+118,2,Iodine,II,II,Valid
+119,8,Hydrogen peroxide,[#1][OX2][OX2][#1],[H]OO[H],Valid
+120,3,Sulfoxides,[Sv4X3](=[OX1]),O=S,Valid
+121,2,Sulfenyl iodides,[SX2][IX1],SI,Valid
+122,4,Sulfoxides of aliphatic disulfides,[SX2][Sv4X3](=[OX1]),O=SS,Valid
+123,8,Thiosulfonates,[SX2][Sv6X4](=[OX1])(=[OX1]),O=S(=O)S,Valid
+124,8,Carboxy disulfides,[SX2][SX2][CX3](=[OX1])[OX2],OC(=O)SS,Valid
+125,7,Arsenic (III) compounds,[OX1]=[AsX2],O=[AsH],Valid
+126,41,DDT (dichlorodiphenyltrichloroethane) and analogues,c1cc(ccc1[CH1](C(Cl)(Cl)Cl)c1ccc(cc1)Cl)Cl,Clc1ccc([CH](c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,Valid
+127,5,Organotin compounds,[Sn][#6],C[Sn],Valid
+128,8,β-Lactones,C1C(=O)OC1,O=C1CCO1,Valid
+129,8,Thio-lactones,C1C(=O)SC1,O=C1CCS1,Valid
+130,10,Dithiocarbonimidic acid esters,[#6]N=C(S[#6])S[#6],CN=C(SC)SC,Valid
+131,26,Sulphone-sulfates,[#6][Sv6X4](=[OX1])(=[OX1])[CX4][CX4][OX2][Sv6X4](=[OX1])(=[OX1])[OH1],CS(=O)(=O)CCOS(=O)(=O)[OH],Valid
+132,14,Poly aromatic hydrocarbons,"[c;R1,R2,R3]1[c;R1,R2,R3][c;R1,R2,R3][c;R2,R3]2[c;R2,R3]([c;R1,R2,R3]1)[c;R1,R2,R3][c;R1,R2,R3][c;R1,R2,R3][c;R1,R2,R3]2",c1ccc2ccccc2c1,Valid
+133,11,Aliphatic amines,[#6][CH2][NX3H2],C[CH2][NH2],Valid
+134,14,Piperizines,[NH]1CC[NH1]CC1,C1C[NH]CC[NH]1,Valid
+135,11,Morpholines,O1CC[NH1]CC1,C1COCC[NH]1,Valid
+136,5,Sulfuranes,C1[SX2]C1,C1CS1,Valid
+137,11,Vinyl benzenes,c1([CX3!R]=[CX3!R])ccccc1,C=Cc1ccccc1,Valid
+138,12,Thiosulphonates,[#6][SX2][SX4](=O)(=O)[#6],CSS(C)(=O)=O,Valid
+139,8,Sulfoxides of disulfides,[#6][SX2][SX3](=O)[#6],CSS(C)=O,Valid
+140,16,N-Chloro-sulphonamides,[#6][SX4](=O)(=O)[NH]Cl,CS(=O)(=O)[NH]Cl,Valid
+141,17,Polarized alkenes with an alkyl sulphonate leaving group,C=[CH]OS(=O)(=O)[#6],CS(=O)(=O)O[CH]=C,Valid
+142,18,Polarized alkenes with an alkyl sulfate leaving group,C=[CH]OS(=O)(=O)O[#6],COS(=O)(=O)O[CH]=C,Valid
+143,39,Formaldehyde releasers (2),[#7X3]1(C[OH1])C(=[OX1])[#7X3](C[OH1])C([CH3])([CH3])C1(=[OX1]),[CH3]C1([CH3])C(=O)N(C[OH])C(=O)N1C[OH],Valid
+144,19,Formaldehyde releasers (4),[OH1][CX4][NX3H1][CX4][CX3](=[OX1])[OX2H1],O=C([OH])C[NH]C[OH],Valid
+145,15,Formaldehyde releasers (5),c1ccccc1[CX4][OX2][CX4][OH1],[OH]COCc1ccccc1,Valid
+146,30,Dibenzazepines,N([CX4])([CX4])C1=Nc2ccccc2[NX3H1]c3c1cccc3,CN(C)C1=Nc2ccccc2[NH]c2ccccc21,Valid
+147,11,Formamides,[CX3H1](=[OX1])[NX3H1][#6],C[NH][CH]=O,Valid
+148,24,Sulfonylureas,[#6][Sv6X4](=[OX1])(=[OX1])[NX3H1][CX3](=[OX1])[NX3H1][#6],C[NH]C(=O)[NH]S(C)(=O)=O,Valid
+149,20,Benzo-dioxolanes,c1ccc([OX2]2)c([OX2][CX4H1]2[OH1])c1,[OH][CH]1Oc2ccccc2O1,Valid
+150,7,Furans,c1ccc[oX2]1,c1ccoc1,Valid
+151,7,Thiophenes,c1ccc[sX2]1,c1ccsc1,Valid
+152,17,Thiazolidinediones,[SX2]1[CX3](=[OX1])[NX3H1][CX3](=[OX1])[CX4]1[#6],CC1SC(=O)[NH]C1=O,Valid
+153,10,Carboxylic acids,[#6][CX3](=[OX1])[OH1],CC(=O)[OH],Valid
+154,4,Thioles,[Sv2X2H1],[SH],Valid
+155,8,Sulphonic acids/esters,S(=O)(=O)O,OS(=O)=O,Valid
+156,11,Sulphonic acid,[Sv6X4](=[OX1])(=[OX1])[OH1],O=S(=O)[OH],Valid
+157,1,Phosphorus,P,P,Valid
+158,6,Selen,[Se],[SeH2],Valid
+159,1,Bor,B,B,Valid
+160,6,Silicium,[Si],[SiH4],Valid
+161,3,Thione,[CX3]=[SX1!R],C=S,Valid
+162,9,β-hydroxy substituted carbonyls,[CX3](=[OX1])[C!H0]C[OH1],O=CCC[OH],Valid
+163,7,Thiourea,[#7][CX3](=[SX1])[#7],NC(N)=S,Valid
+164,25,Alkyl chains,[CX4H2!R][CH2][CH2][CX4H2!R][CH2],[CH2][CH2][CH2][CH2][CH2],Valid
+165,12,"Non-cyclic 1,2-dicarbonyls compounds",C[C!R](=[OX1])[C!R](=[OX1])C,CC(=O)C(C)=O,Valid
+166,16,Coumarins (3),c1cccc2c1oc(=[OX1])[c!H0]c2,O=c1ccc2ccccc2o1,Valid
+167,16,Coumarins (4),c1cccc2c1nc(=[OX1])[c!H0]c2,O=c1ccc2ccccc2n1,Valid
+168,16,Coumarins (5),c1cccc2c1nc(=[NX2])[c!H0]c2,N=c1ccc2ccccc2n1,Valid
+169,16,Coumarins (7),c1cccc2c1oc(=[NX2])cc2,N=c1ccc2ccccc2o1,Valid
+170,17,Maleimides,C1(=[OX1])NC(=[OX1])[CX3H1]=[CX3]1,O=C1C=[CH]C(=O)N1,Valid
+171,6,"Michael acceptors (α,β-unsaturated carbonyls)",[CX3!H0!R]=[CX3!R][CX3]=[OX1],C=CC=O,Valid
+172,6,Michael acceptors (acrylonitriles),[CX3!H0!R]=[CX3!R][CX2]#[NX1],C=CC#N,Valid
+173,16,"Michael acceptors (α,β-unsaturated ketones)",C[CX3H1]=[CX3H1!R][CX3](=[OX1])C,C[CH]=[CH]C(C)=O,Valid
+174,10,Michael acceptors (methyl acrylonitrile derivatives),C[CX3H1]=[CX3!R][CX2]#[NX1],C[CH]=CC#N,Valid
+175,12,o-Quinones (5),CC(=[OX1])C(=S)C,CC(=O)C(C)=S,Valid
+176,34,p-Quinones (2),"[#6]1=,:[#6]-,:[#6]=,:[#6]2-,:[#6](=,:[#6]1)-,:[#6](=[OX1])-,:[#6]4-,:[#6]3=,:[#6]2-,:[#8]-,:[#7]=,:[#6]3-,:[#6]=,:[#6]-,:[#6]4",O=C1C2CC=CC3=NOC(=C23)C2=CC=CC=C12,Valid
+177,40,p-Quinones (3),"[#6]1-,:[#6]=,:[#6]-,:[#6]=,:[#6]2-,:[#6]1-,:[#6](=[OX1])-,:[#6]4=,:[#6]3-,:[#6]2=,:[#6](-,:[#6](=[OX1])-,:[#7]-,:[#6]3=,:[#6]-,:[#6]=,:[#6]4)O",OC1=C2C3=CC=CCC3C(=O)C3=C2C(=CC=C3)NC1=O,Valid
+178,16,Hydroquinone,c1c([OH1])c([OH1])ccc1,[OH]c1ccccc1[OH],Valid
+179,2,N-N Single bound not in a ring,[N!R][N!R],NN,Valid
+180,11,Ketal,CC([OX2]C)([OX2]C)C,COC(C)(C)OC,Valid
+181,10,Acetal,[CX4H1](C)([OX2]C)([OX2]),CO[CH](C)O,Valid
+182,12,Amidotetrazole,"[#7]1([CX3]=[OX1])-,:[#6]=,:[#7]-,:[#7]=,:[#7]1",O=CN1C=NN=N1,Valid
+183,15,Rhodanines,N1C(=[SX1])[SX2]C(=C)[CX3]1=[OX1],C=C1SC(=S)NC1=O,Valid
+184,18,Other undesirable policyclic (adamantane derivatives),C1C4CC9CC1CC(C4)C9,C1C2CC3CC1CC(C2)C3,Valid
+185,18,"Other undesirable policyclic (1,3,5-triazaadamantane derivatives)",C1N4CN8CC1CN(C4)C8,C1C2CN3CN1CN(C2)C3,Valid
+186,21,"Other undesirable policyclic (2,3-dihydro-1H-phenalene derivatives)",c1ccc2c3c1cccc3CCC2,C1Cc2cccc3cccc(c23)C1,Valid
+187,18,Other undesirable policyclic (acenaphthene derivatives),c1ccc2c3c1cccc3CC2,C1Cc2cccc3cccc1c23,Valid
+188,6,Cyano carbonyl compounds ,N#CC(=O),N#CC=O,Valid
+189,5,Compounds containing three bonded nitrogen atoms,[NX1]~[NX2]~[NX2],N~N~N,Valid
+190,6,Benzyl ammoniums,cC[NX4+],cC[N+],Valid
+191,8,α-Carbonyl ammoniums,C(=O)[#6][NX4+],[N+]CC=O,Valid
+192,9,Enamines,[#6][CX3](!@N)=[CX3][#6],CC=C(C)~N,Valid
+193,7,Acetoxy group attached to the aromatic nitrogen,C(=O)Onnn,nnnOC=O,Valid
+194,3,Singel acyclic N-N bonds,[#7]!@-N,N~N,Valid
+195,11,Activated double bonds (1),[C!H0]=C(C#N)C(=O),C=C(C=O)C#N,Valid
+196,7,N-Acyl substituted azoheterocycles,nC(=O)[#6],CC(n)=O,Valid
+197,2,Singel acyclic N-S bonds,[NR0]-[SR0!v6],NS,Valid
+198,8,Phosphonates,[#6]P(=O)O[#6],COP(C)=O,Valid
+199,16,p-Quinones,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1,Valid
+200,14,o-Quinones,O=C1C(=O)C=CC=C1,O=C1C=CC=CC1=O,Valid
+201,4,Thiocarboxylic acids and their derivatives,[CR0](=O)S,O=CS,Valid
+202,13,"N-Acetoxy-N,N-dicarbonyl compounds",C(=O)N(C(=O))OC=O,O=CON(C=O)C=O,Valid
+203,11,Trifluoromethyl sulfinyls,FC(F)(F)S(=O),O=SC(F)(F)F,Valid
+204,4,Non-threevalent nitrogen double-bonded to oxygen,[#6!c][N!v3]=O,CN=O,Valid
+205,20,Anthracenes,c12ccccc1cc3ccccc3c2,c1ccc2cc3ccccc3cc2c1,Valid
+206,15,β-Aminonaphtalenes,c1(cc(N)cc2)c2cccc1,Nc1ccc2ccccc2c1,Valid
+207,3,Dialkyl(aryl) phosphorus containing compounds,[#6]P[#6],CPC,Valid
+208,4,Phosphocyanates,PC#N,N#CP,Valid
+209,8,α-Hydroxy nitriles,N#CC[OH],N#CC[OH],Valid
+210,6,α-Diketones,[CX3R0](=O)[CX3R0](=O),O=CC=O,Valid
+211,2,Singel acyclic N-O bonds,[NR0v3]-[OR0],NO,Valid
+212,11,Activated double bonds (4),C=C(C#N)(C#N),C=C(C#N)C#N,Valid
+213,3,Nitroso compounds,[NX2]=O,N=O,Valid
+214,19,Pentafluorobenzenes,c1c(F)c(F)c(F)c(F)c1(F),Fc1cc(F)c(F)c(F)c1F,Valid
+215,22,Phenanthrenes,c12ccccc1ccc3ccccc23,c1ccc2c(c1)ccc1ccccc12,Valid
+216,17,p-Aminoanilines,c1([NH2])ccc(!@[Nv3])cc1,[NH2]c1ccc(~N)cc1,Valid
+217,1,Phosphorus derivatives,[P!v5],P,Valid
+218,12,Conjugated olefins,[CR0]=[CR0][CR0]=[CR0][CR0]=[CR0][CR0]=[CR0],C=CC=CC=CC=C,Valid
+219,22,"N,N-Dialkyl aniline derivatives (2)",[CX4][NX3]([CX4])c1c[cH]c([#7])[cH]c1,CN(C)c1c[cH]c(N)[cH]c1,Valid
+220,18,"N,N-Dialkyl aniline derivatives (3)",[CX4][NX3]([CX4])c1ccc(C=C)cc1,CN(C)c1ccc(C=C)cc1,Valid
+221,17,p-Alkoxy-N-alkyl anilines,[CX4][NH]c1ccc(O[CX4])cc1,C[NH]c1ccc(OC)cc1,Valid
+222,17,"p-Alkoxy-N,N-dialkyl anilines",[CX4]N([CX4])c1ccc(O[CX4])cc1,COc1ccc(N(C)C)cc1,Valid
+223,7,Phosphoric anhydrides,P(=O)OP(=O),O=POP=O,Valid
+224,15,Thioxo-thiazolidinones,C1(=S)NC(=O)C(=[#6])S1,C=C1SC(=S)NC1=O,Valid
+225,14,Glutarimides,C1CC(=O)NC(=O)C1,O=C1CCCC(=O)N1,Valid
+226,6,Aliphatic chain,[CD1][CD2][CD2][CD2][CD2][CX4],CCCCCC,Valid
+227,16,o-Substituted phenols (1),[OH]c1c(C=NN)cccc1,NN=Cc1ccccc1[OH],Valid
+228,18,p-Substituted phenols,[OH]c1ccc(C=NN)cc1,NN=Cc1ccc([OH])cc1,Valid
+229,20,Indolones,O=C1[#7]c2ccccc2C1=N[#7],NN=C1C(=O)Nc2ccccc21,Valid
+230,14,o-Substituted phenols (2),[OH]c1c([CX4][#7])cccc1,NCc1ccccc1[OH],Valid
+231,17,Tetrahydrofuranyltetrahydropyrans,C1COC(C1)C1CCCCO1,C1CCC(C2CCCO2)OC1,Valid
+232,15,Octahydroisoindolones,[C!H0]1NC(=O)C2CCCCC12,O=C1NCC2CCCCC21,Valid
+233,6,Tert-butyl carbon atom,c[CX4](c)c,cC(c)c,Valid
+234,11,Azide tautomers,[#6]-[NX2-][NX2+]#[NX1;0],C[N-][N+]#N,Valid
+235,6,Phosphorus cations,[#15+],[PH4+],Valid
+236,10,Phosphates,[Pv5X4](=[OX1])([OX2])([OX2])[#6],CP(O)(O)=O,Valid
+237,3,Double P=O bonds,[#15]=O,O=P,Valid
+238,5,Thioalcohols,"[#6&!$(C(=[OX1,SX1,NX2]))][SX2H1]",C[SH],Valid
+239,7,Anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+240,3,Nitrosos,[NX2]=[OX1],N=O,Valid
+241,10,Perfluoroalkylated compounds (PFCs),C(F)(F)C(F)(F),FC(F)C(F)F,Valid
+242,7,Thioketones,[#6&!$(C#N)][CX3](=[SX1])[#6&!$(C#N)],CC(C)=S,Valid
+243,5,Hydroxy compounds: alcohols or phenols,"[#6&!$([CX4]([OH1])[#8,#16,#7,#15])&!$([CX3]([OH1])=[OX1,SX1,NH2,C])][OH1]",C[OH],Valid
+244,12,Secondary alcohols,[OH1][CX4H1]([#6])[#6],C[CH](C)[OH],Valid
+245,12,Tertiary alcohols,[CX4]([OH1])([#6])([#6])[#6],CC(C)(C)[OH],Valid
+246,5,Phenols,c[OH1],c[OH],Valid
+247,3,Dialkylethers,"[CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))][OX2][CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))]",COC,Valid
+248,3,Alkylarylethers,"[CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))][OX2]c",COc,Valid
+249,3,Diarylethers,c[OX2&!$([OX2r3])]c,cOc,Valid
+250,6,Primary aliphatic amines,"[NX3H2][CX4&!$([CX4]([NH2])[O,N,S,P])]",C[NH2],Valid
+251,6,Primary aromatic amines,[NX3H2]c,c[NH2],Valid
+252,6,Secondary aliphatic amines,"[NX3H1]([CX4&!$([CX4]([NX3H1])[O,S,N,P])])[CX4&!$([CX4]([NX3H1])[O,S,N,P])]",C[NH]C,Valid
+253,6,Secondary mixed amines (aryl alkyl),"c[NX3H1][CX4&!$([CX4]([NX3H1])[O,N,S,P])]",c[NH]C,Valid
+254,6,Secondary aromatic amines,[NX3H1](c)c,c[NH]c,Valid
+255,6,Tertiary aliphatic amines,"[NX3]([CX4&!$([CX4]([NX3])[O,S,N,P])])([CX4&!$([CX4]([NX3])[O,S,N,P])])[CX4&!$([CX4]([NX3])[O,S,N,P])]",CN(C)C,Valid
+256,5,Organolithium compounds,[Li][#6],[Li]C,Valid
+257,5,Organomagnesium compounds,[Mg][#6],C[Mg],Valid
+258,7,Carboxylic acid imides,[CX3](=[OX1])[NX3][CX3](=[OX1]),O=CNC=O,Valid
+259,10,Carboxylic acid unsubstituted imides,[CX3](=[OX1])[NX3H1][CX3](=[OX1]),O=C[NH]C=O,Valid
+260,7,Carboxylic acid substituted imides,[CX3](=[OX1])[NX3H0][CX3](=[OX1]),O=CNC=O,Valid
+261,11,Carbonic acid monoesters,"[OH1][CX3](=[OX1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",COC(=O)[OH],Valid
+262,9,Carbonic acid diesters,"[#6&!$([CX3]=[OX1,SX1,NX2])][OX2][CX3](=[OX1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",COC(=O)OC,Valid
+263,10,Carbamic acid,[OH1][CX3](=[OX1])[NX3],NC(=O)[OH],Valid
+264,13,Sulfuric acid diesters,[#6][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][#6],COS(=O)(=O)OC,Valid
+265,12,Sulfuric acid amide esters,[#6][OX2][Sv6X4](=[OX1])(=[OX1])N,COS(N)(=O)=O,Valid
+266,11,Sulfuric acid diamides,N[Sv6X4](=[OX1])(=[OX1])N,NS(N)(=O)=O,Valid
+267,8,Sulfinic acid esters,[#6][Sv4X3](=[OX1])[OX2][#6],COS(C)=O,Valid
+268,7,Sulfinic acid amides,"[#6][Sv4X3](=[OX1])[NX3&!$([NX3][CX3]=[OX1,SX1,NX2])]",CS(N)=O,Valid
+269,6,Sulfenic acids,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][OH1]",CS[OH],Valid
+270,4,Sulfenic acid esters,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][OX2][#6]",COSC,Valid
+271,7,Sulfenic acid amides,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][NX3]([#6&!$([CX3]=[OX1,SX1,NX2])])[#6&!$([CX3]=[OX1,SX1,NX2])]",CSN(C)C,Valid
+272,5,Alkylthiols,"[C&!$([CX3]=[OX1,SX1,N,C])&!$(C#N)][Sv2H1]",C[SH],Valid
+273,5,Thiophenols,c[Sv2H1],c[SH],Valid
+274,13,Phosphoric acids,[OX1]=[Pv5X4]([OH1])([O])[O],OP(O)(=O)[OH],Valid
+275,13,Phosphonic acids,[OX1]=[Pv5X4]([#6])([OH1])O,CP(O)(=O)[OH],Valid
+276,6,Phosphines,[Pv3X3]([#6])([#6])[#6],CP(C)C,Valid
+277,10,Phosphinoxides,[Pv5X4](=[OX1])([#6])([#6])[#6],CP(C)(C)=O,Valid
+278,12,"α, β-Unsaturated carboxylic acids",[OH1][CX3](=[OX1])[CX3]=[CX3],C=CC(=O)[OH],Valid
+279,6,"Conjugated alkadienes (1,3-alkadienes)",[CX3]=[CX3][CX3]=[CX3],C=CC=C,Valid
+280,7,"Unconjugated alkadienes (1,4-alkadienes)",[CX3]=[CX3][CX4][CX3]=[CX3],C=CCC=C,Valid
+281,7,Alkynyl alcohols,[CX2]#[CX2][OH1],C#C[OH],Valid
+282,7,Alkynyl thiols,[CX2]#[CX2][SH1],C#C[SH],Valid
+283,21,phos_serine_warhead,NC(COP(O)(O)=O)C(O)=O,NC(COP(O)(O)=O)C(O)=O,Valid
+284,24,phos_threonine_warhead,NC(C(C)OP(O)(O)=O)C(O)=O,CC(OP(O)(O)=O)C(N)C(O)=O,Valid
+285,31,phos_tyrosine_warhead,NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O,NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O,Valid
+286,10,sulphonyl_cyanide,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+287,14,trifluoroacetate_thioester,C(F)(F)(F)C(=O)S,O=C(S)C(F)(F)F,Valid
+288,5,hydroxamate_warhead,C([N;H1]([O;D1]))=O,ONC=O,Valid
+289,12,thiol_warhead,NC(C[S;D1])C(O)=O,NC(CS)C(O)=O,Valid
+290,6,acyl_cyanide,C(=O)-C#N,N#CC=O,Valid
+291,25,pentafluorophenylester,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F,Valid
+292,10,acyl_imidazole,"[C;!$(C-N)](=O)n1[c;H1,$([#6]([*;!R]))]n[c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))]1",O=Cn1ccnc1,Valid
+293,16,ortho_hydroiminoquinone,c1c([N;D1])c([N;D1])c[cH1][cH1]1,Nc1c[cH][cH]cc1N,Valid
+294,3,phosphorus_phosphorus_bond,P~P,P~P,Valid
+295,10,acyl_pyrazole,"[C;!$(C-N)](=O)n1n[c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))]1",O=Cn1cccn1,Valid
+296,12,acyl_123_triazole,"[#7;R1]1=,:[#7;R1]-,:[#7;R1](-C(=O))-,:[#6]=,:[#6]1",O=CN1C=CN=N1,Valid
+297,7,alpha_dicarbonyl,C(=O)!@C(=O),O=C~C=O,Valid
+298,14,trifluoroacetate_ester,C(F)(F)(F)C(=O)O,OC(=O)C(F)(F)F,Valid
+299,2,sulf_D2_nitrogen,[S;D2](-[N;!$(N(=C));!$(N(-S(=O)(=O)));!$(N(-C(=O)))]),NS,Valid
+300,18,triflate,OS(=O)(=O)(C(F)(F)(F)),OS(=O)(=O)C(F)(F)F,Valid
+301,15,rhodanine,C(=C)1SC(=S)NC(=O)1,C=C1SC(=S)NC1=O,Valid
+302,5,NO_phosphonate,P(=O)ON,NOP=O,Valid
+303,3,azo_filter3,[N;!R]-[N;!R]-[N;!R],NNN,Valid
+304,30,disulfonyliminoquinone,S(=O)(=O)N=C1C=CC(=NS(=O)(=O))C=C1,O=S(=O)N=C1C=CC(=NS(=O)=O)C=C1,Valid
+305,28,perchloro_cp,C1(Cl)(Cl)C(Cl)C(Cl)=C(Cl)C1(Cl),ClC1C(Cl)=C(Cl)C(Cl)C1(Cl)Cl,Valid
+306,20,meldrums_acid_deriv,O=C1OC(C)(C)OC(C1)=O,CC1(C)OC(=O)CC(=O)O1,Valid
+307,2,sulf_D2_oxygen_D2,[S;D2][O;D2],OS,Valid
+308,3,azo_filter2,[N;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!r3;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!$(N-S(=O)(=O));!$(N-C=O)],NNN,Valid
+309,2,hydrazine,[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))]-[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))],NN,Valid
+310,10,isonitrile,[N+]#[C-],[C-]#[NH+],Valid
+311,14,gte_3_COOH,C(=O)[O;D1].C(=O)[O;D1].C(=O)[O;D1],OC=O.OC=O.OC=O,Valid
+312,3,phosphorus_sulfur_bond,P~S,P~S,Valid
+313,9,polyene,C=[C;!R][C;!R]=[C;!R][C;!R]=[C;!R],C=CC=CC=C,Valid
+314,4,azo_amino,[N]=[N;!R]-[N],N=NN,Valid
+315,7,nitrone,[C;!R]=[N+][O;D1],C=[N+]O,Valid
+316,1,sulfonium,[S+;X3;$(S-C);!$(S-[O;D1])],S,Valid
+317,3,polysulfide,[S;D2]-[S;D2]-[S;D2],SSS,Valid
+318,6,acrylate,[CH2]=[C;!$(C-N);!$(C-O)]C(=O),C=CC=O,Valid
+319,15,four_nitriles,C#N.C#N.C#N.C#N,C#N.C#N.C#N.C#N,Valid
+320,3,phosphorane,C=P,C=P,Valid
+321,20,gte_7_aliphatic_OH,C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1],CO.CO.CO.CO.CO.CO.CO,Valid
+322,9,gte_2_free_phos,P([O;D1])=O.P([O;D1])=O,OP=O.OP=O,Valid
+323,22,benzidine_like,c([N;!+])1ccc(c2ccc([N;!+])cc2)cc1,Nc1ccc(c2ccc(N)cc2)cc1,Valid
+324,9,hydrazothiourea,[N;!R]=NC(=S)N,NC(=S)N=N,Valid
+325,4,nitrosamine,N-[N;X2](=O),NN=O,Valid
+326,10,gte_10_carbon_sb_chain,[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R],CCCCCCCCCC,Valid
+327,10,betalactam,C1(=O)~[#6]~[#6]N1,O=C1NC~C~1,Valid
+328,3,peroxide,[#8]~[#8],O~O,Valid
+329,18,paraquat_like,[#6]1[#6][#6]([#6]2[#6][#6][#7;+][#6][#6]2)[#6][#6][#7;+]1,C1CC(C2CCNCC2)CCN1,Valid
+330,5,azo_aryl,c[N;!R;!+]=[N;!R;!+]-c,cN=Nc,Valid
+331,2,disulfide_acyclic,[S;!R;X2]-[S;!R;X2],SS,Valid
+332,5,gte_3_iodine,[#53].[#53].[#53],I.I.I,Valid
+333,17,porphyrin,"[#6;r16,r17,r18]~[#6]1~[#6]~[#6]~[#6](~[#6])~[#7]1",C~C1N~C(~C)~C~C~1,Valid
+334,7,thio_xanthate,[S;!R]-[C;!R](=[S;!R])(-[S;!R]),S=C(S)S,Valid
+335,13,double_trouble_warhead,NC(C[S;D1])C([N;H1]([O;D1]))=O,NC(CS)C(=O)NO,Valid
+336,13,Hzone_phenol_A,c1ccc(c(c1)[#8!H0])[#6]=[#7][#7],NN=Cc1ccccc1O,Valid
+337,3,Azo_A,[N!R]=N,N=N,Valid
+338,14,Mannich_A,N[CX4]c1c([OH1])cccc1,NCc1ccccc1[OH],Valid
+339,15,Ene_rhod_A,N1C(=S)SC(=C)C1=O,C=C1SC(=S)NC1=O,Valid
+340,18,Hzone_phenol_B,c1(ccc(cc1)C=N[#7])[OH1],NN=Cc1ccc([OH])cc1,Valid
+341,20,Imine_one_isatin,[OX1]=C2C(=;!@N[#7])c3c(cccc3)N2,NN=C1C(=O)Nc2ccccc21,Valid
+342,18,Anil_di_alk_B,c1c(ccc(c1)[#6]=[#6])[#7]([CX4])[CX4],CN(C)c1ccc(C=C)cc1,Valid
+343,16,Catechol_A,c1ccc(c(c1)[OH1])[OH1],[OH]c1ccccc1[OH],Valid
+344,21,Ene_five_one_A,c2ccc1C(=[OX1])C(=C)C(=[OX1])c1c2,C=C1C(=O)c2ccccc2C1=O,Valid
+345,12,Ene_five_het_B,C1(=C)C(N=CS1)=O,C=C1SC=NC1=O,Valid
+346,15,Ene_five_het_D,C1(=C)C(=[OX1])NNC1=[OX1],C=C1C(=O)NNC1=O,Valid
+347,27,Ene_five_het_F,c1(ccccc1)[C!H0]=!@C2C(=[OX1])c5c(cccc5)S2,O=C1C(=Cc2ccccc2)Sc2ccccc21,Valid
+348,20,Ene_one_ester,[#6][#6](=[#8])[#6!H0]=[#6]([#7!H0][#6])[#6](=[#8])[#8][#6],CNC(=CC(C)=O)C(=O)OC,Valid
+349,18,Ene_one_D,c([OH1])c-C(=[OX1])[C!H0]=C([#6])[#6],CC(C)=CC(=O)cc[OH],Valid
+350,19,Ene_cyano_A,[#6](C#[#7])(C#[#7])=Cc1ccccc1,N#CC(=Cc1ccccc1)C#N,Valid
+351,21,Hzone_pyrrol,n1(C)[cH1][cH1][cH1]c1C=NN,Cn1[cH][cH][cH]c1C=NN,Valid
+352,45,Hzone_acyl_naphthol,[cH]1[cH][cH][cH]c2c1[cH]c(C(=[OX1])[N!H0]N=C)c([OH1])[cH]2,C=NNC(=O)c1[cH]c2[cH][cH][cH][cH]c2[cH]c1[OH],Valid
+353,19,Keto_keto_beta_A,c1ccc2C(=[OX1])[CX4]C(=[OX1])c2c1,O=C1CC(=O)c2ccccc21,Valid
+354,22,Cyano_ene_amine_A,C(C#[NX1])(C#[NX1])C([NH2])=CC#[NX1],N#CC=C([NH2])C(C#N)C#N,Valid
+355,20,Cyano_imine_B,C(C#[NX1])(C#[NX1])=N[N!H0]c1ccccc1,N#CC(C#N)=NNc1ccccc1,Valid
+356,20,Anil_alk_ene,c1ccc4c(c1)NCC9C4C=CC9,C1C=CC2C1CNc1ccccc12,Valid
+357,21,Amino_acridine_A,c1cccc5c1c(c8c(n5)cccc8)[#7],Nc1c2ccccc2nc2ccccc12,Valid
+358,13,Thiophene_hydroxy,"[#16]1-,:[#6]=,:[#6]-,:[#6](=,:[#6]1)[OH1]",[OH]C1=CSC=C1,Valid
+359,25,Sulfonamide_B,c1c(ccc(c1)[NH]S(=[OX1])=[OX1])[OH1],O=S(=O)[NH]c1ccc([OH])cc1,Valid
+360,7,Thio_ketone,"[#6]-,:[CX3](=[SX1])-,:[#6]",CC(C)=S,Valid
+361,13,Rhod_sat_A,"[#7]1-,:[#6](=[#16])-,:[#16]-,:[#6X4]-,:[#6]1=[#8]",O=C1CSC(=S)N1,Valid
+362,20,Imine_one_sixes,C1(C(=[OX1])NC(=[OX1])NC1(=[OX1]))=N,N=C1C(=O)NC(=O)NC1=O,Valid
+363,22,Naphth_amino_A,"c1ccc4c5c(cccc15)[#7]=,:[#6]-,:[#7]4",C1=Nc2cccc3cccc(c23)N1,Valid
+364,21,Naphth_amino_B,c1ccc4c5c(cccc15)[N!H0][CX4][N!H0]4,C1Nc2cccc3cccc(c23)N1,Valid
+365,21,Anthranil_acid_A,c1(C(=[OX1])[OH1])c([N!H0]N=C)cccc1,C=NNc1ccccc1C(=O)[OH],Valid
+366,34,Dhp_bis_amino_CN,[NH2]C1=C(C#[NX1])[C!H0](-cc)C(C#[NX1])=C([NH2])S1,ccC1C(C#N)=C([NH2])SC([NH2])=C1C#N,Valid
+367,46,Anthranil_acid_E,C1(=[OX1])C(=[CH][NH]c2c(C(=[OX1])[OH1])cccc2)N=C(c3ccccc3)O1,O=C1OC(c2ccccc2)=NC1=[CH][NH]c1ccccc1C(=O)[OH],Valid
+368,31,Anthranil_acid_F,c1([OH1])ccc([N!H0]C(=[OX1])cc)c(c1)C(=[OX1])[OH1],ccC(=O)Nc1ccc([OH])cc1C(=O)[OH],Valid
+369,31,Anthranil_acid_H,"c1ccc4c(c1C(=[OX1])[OH1])[#7!H0]-,:[#6](=,:[#6]4cc)cc",ccC1=C(cc)c2cccc(C(=O)[OH])c2N1,Valid
+370,51,Anthranil_acid_I,c1(oc([#6])[cH][cH]1)C(=[OX1])[N!H0]c1[cH][cH][cH][cH]c1(C(=[OX1])[OH1]),Cc1[cH][cH]c(C(=O)Nc2[cH][cH][cH][cH]c2C(=O)[OH])o1,Valid
+371,25,Anthranil_acid_J,[N!H0](cc)c5c(C(=[OX1])[OH1])ccc(n5)-cc,ccNc1nc(-cc)ccc1C(=O)[OH],Valid
+372,36,Anthranil_amide_A,c1ccccc1C(=[OX1])[N!H0]c2ccccc2C(=[OX1])[N!H0][N!H0]c3nccs3,O=C(Nc1ccccc1C(=O)NNc1nccs1)c1ccccc1,Valid
+373,14,Azulene,c1ccc4c(cc1)ccc4,c1ccc2cccc2cc1,Valid
+374,27,Anil_alk_indane,c1(ccc4c(C6Cc8c(C6N4)cccc8)c1)[CX4],Cc1ccc2c(c1)C1Cc3ccccc3C1N2,Valid
+375,72,Anil_di_alk_M,[cH]1c([cH]nc7c1[cH][cH][cH][cH]7)[CH2]N2c3c([CH2][CH2]2)[cH][cH][cH][cH]3,[cH]1[cH][cH]c2c([cH]1)[CH2][CH2]N2[CH2]c1[cH]nc2[cH][cH][cH][cH]c2[cH]1,Valid
+376,39,Anil_di_alk_N,c12[cH][cH][cH][cH]c1[C!H0]=[C!H0]C3C(C#[NX1])[CH2][C!H0]N23,N#CC1[CH2]CN2C1C=Cc1[cH][cH][cH][cH]c12,Valid
+377,24,Anil_NH_alk_C,[C!H0][N!H0]c1[cH][cH][cH][cH]c1[N!H0][C!H0],CNc1[cH][cH][cH][cH]c1NC,Valid
+378,27,Anil_NH_no_alk_A,n1[cH]c([NH2])[cH][cH]c1([N!H0]cc),ccNc1[cH][cH]c([NH2])[cH]n1,Valid
+379,40,Anil_OH_alk_A,c1ccccc1[CH2][N!H0]c2[cH][cH]c([OH1])[cH][cH]2,[OH]c1[cH][cH]c(N[CH2]c2ccccc2)[cH][cH]1,Valid
+380,32,Anil_OH_no_alk_A,[NH2]c1c([OH1])cc(S(=[OX1])(=[OX1])[OH1])cc1,[NH2]c1ccc(S(=O)(=O)[OH])cc1[OH],Valid
+381,45,Anil_OH_no_alk_B,c1([NH2])c([OH1])c(C=[OX1])[cH]c2[cH][cH][cH][cH]c12,[NH2]c1c([OH])c(C=O)[cH]c2[cH][cH][cH][cH]c12,Valid
+382,38,Anil_OC_no_alk_B,c1ccc4c(c1Oc8[cH][cH]c([cH][cH]8)[N!H0])cccc4,Nc1[cH][cH]c(Oc2cccc3ccccc23)[cH][cH]1,Valid
+383,21,Anil_OC_no_alk_C,[NH2]c1ncccc1O[CH2]cc,cc[CH2]Oc1cccnc1[NH2],Valid
+384,39,Anil_no_alk_A,"[NH2]c1c(N=[#6]2-,:[#6!H0]=,:[#6]~[#6]~[#6]=,:[#6]2)[cH][cH][cH][cH]1",[NH2]c1[cH][cH][cH][cH]c1N=C1C=C~C~C=C1,Valid
+385,27,Amino_acridine_B,c1cccc5c1cc8c(n5)nc2c(c8[#7])cccc2,Nc1c2ccccc2nc2nc3ccccc3cc12,Valid
+386,31,Hzone_anil,c1([cH][cH]c([NH2])[cH][cH]1)C=N[N!H0],NN=Cc1[cH][cH]c([NH2])[cH][cH]1,Valid
+387,34,Hzone_anthran_Z,c1cccc5c1cc8c(c5C=N[N!H0]c2ccccc2)cccc8,C(=NNc1ccccc1)c1c2ccccc2cc2ccccc12,Valid
+388,52,Hzone_acyl_misc_B,n1[cH][cH][cH][cH]c1C(=[OX1])[N!H0]N=[C!H0]c2c(O[CH2]C(=[OX1])[OH1])cccc2,O=C([OH])[CH2]Oc1ccccc1C=NNC(=O)c1[cH][cH][cH][cH]n1,Valid
+389,25,Het_5_A,N1(c2ccccc2)N=C(C=[OX1])[CX4]C1=[OX1],O=CC1=NN(c2ccccc2)C(=O)C1,Valid
+390,30,Het_5_B,N1(c2ccccc2)N=C([N!H0]C=[OX1])[CH2]C1=[OX1],O=CNC1=NN(c2ccccc2)C(=O)[CH2]1,Valid
+391,18,Het_6_imidate_A,"N=[#6]1-,:[#7!H0]-,:[#6]([N!H0])=,:[#6]([N!H0])-,:[#7]=,:[#7]1",NC1=C(N)N=NC(=N)N1,Valid
+392,46,Het_6_imidate_B,[N!H0](c1[cH][cH][cH][cH]c1[OH1])C2N=NC(=[#7])OC([NH2])=2,N=C1N=NC(Nc2[cH][cH][cH][cH]c2[OH])=C([NH2])O1,Valid
+393,18,Het_6_pyridone_OH,[OH1]c2nc([OH1])ccc2,[OH]c1cccc([OH])n1,Valid
+394,22,Het_6_hydropyridone,C1([N!H0])=N[C!H0](cc)[CH2]C(=[OX1])[N!H0]1,ccC1[CH2]C(=O)NC(N)=N1,Valid
+395,34,Het_55_A,cc-n1nc2[CH2][SX2][CH2]c2c1[N!H0]C(=[OX1])[C!H0]=[C!H0],cc-n1nc2c(c1NC(=O)C=C)[CH2]S[CH2]2,Valid
+396,18,Het_55_B,c1cOC2[CH2]C(=[OX1])OC12,O=C1[CH2]C2OccC2O1,Valid
+397,46,Het_65_E,S1C(=C(C4=C1[N!H0]C(C(=[C!H0]4)C(=[OX1])[OH1])=[OX1])[NH2])C(=[OX1])[N!H0],NC(=O)C1=C([NH2])C2=C(NC(=O)C(C(=O)[OH])=C2)S1,Valid
+398,39,Het_65_G,"[CH2]1C(=[OX1])[#7]2-,:[#7]=,:[#6]([NH2])-,:[#6]([NH2])=,:[#6]2N=C1[#6]",CC1=NC2=C([NH2])C([NH2])=NN2C(=O)[CH2]1,Valid
+399,32,Het_65_H,"[#6]1(=,:[#6]2-,:[#7](-,:[#6](-,:[#6]=,:[#6]-,:[#7]2)=[OX1])-,:[#7]=,:[#6]1[#6]3-,:[#7]-,:[#6]=,:[#6]-,:[#6]=,:3)C#[NX1]",N#CC1=C2NC=CC(=O)N2N=C1C1=CC=CN1,Valid
+400,34,Het_65_I,c1(C(~[#8])~[#8])ccn2c(c1)cc(-cc)c2C(=[OX1])-cc,ccC(=O)c1c(-cc)cc2cc(C(~O)~O)ccn12,Valid
+401,17,Het_65_K,N1=NNN=C2C=CC=C12,C1=CC2=NNN=NC2=C1,Valid
+402,29,Het_65_L,"c12[cH]sc(C=[OX1])c2-,:[#6](=[OX1])-,:[#7]-,:[#7]=,:[#6]1[NH2]",[NH2]C1=NNC(=O)c2c1[cH]sc2C=O,Valid
+403,21,Het_65_Da,N1=C([#6])C2=CC=CC2=C([#6])N1,CC1=NNC(C)=C2C=CC=C12,Valid
+404,29,Het_65_Db,n1ccccc1C2=C(N[#6])N1C(=N2)C=CC=C1,CNC1=C(c2ccccn2)N=C2C=CC=CN21,Valid
+405,48,Het_65_imidazole,"[#6]1(=,:[#7]c3[cH][cH][cH][cH]c3n1[#6])[N!H0]C(=[OX1])[N!H0]c2[cH]ccc[cH]2",Cn1c2[cH][cH][cH][cH]c2N=C1NC(=O)Nc1[cH]ccc[cH]1,Valid
+406,48,Het_65_mannich,[cH]1[cH]c2O[CH2]Oc2c([cH]1)[CH2]N2[CH2][CH2]cc2,c1cN([CH2]c2[cH][cH][cH]c3c2O[CH2]O3)[CH2][CH2]1,Valid
+407,22,Het_66_A,c1ccc7c(c1)nnc(n7)[CH2]C=[OX1],O=C[CH2]c1nnc2ccccc2n1,Valid
+408,38,Het_66_D,c1ccc7c(c1)nc(c(n7)[CH2]C(=[OX1])cc)[CH2]C(=[OX1])cc,ccC(=O)[CH2]c1nc2ccccc2nc1[CH2]C(=O)cc,Valid
+409,34,Het_66_E,c1ccc4c(c1)nc(c(n4)c2ccccc2)c7c(cccc7)[OH1],[OH]c1ccccc1c1nc2ccccc2nc1c1ccccc1,Valid
+410,45,Het_76_A,s1[cH][cH][cH]c1C2[N!H0]N=C(c4ccncc4)c3c(cccc3)N=2,c1ccc2c(c1)N=C(c1[cH][cH][cH]s1)NN=C2c1ccncc1,Valid
+411,19,Het_465_misc,c1c4CCc4cc2OCOc12,C1Oc2cc3c(cc2O1)CC3,Valid
+412,33,Het_565_A,c1n([#6])c2c3ncnc3c([OH1])[cH]c2c1C=[OX1],Cn1cc(C=O)c2[cH]c([OH])c3ncnc3c21,Valid
+413,22,Het_666_A,"[#7]1-,:c2c(-,:[#6](=N)c6ccccc16)cccc2",N=C1c2ccccc2Nc2ccccc21,Valid
+414,28,Het_6666_A,c1ccc4c(c1)nc8c(n4)ccc5c8cccc5,c1ccc2c(c1)ccc1nc3ccccc3nc12,Valid
+415,18,Het_thio_5_B,C1(C=[OX1])(cc)[SX2]C=N[NH]1,ccC1(C=O)[NH]N=CS1,Valid
+416,14,Het_thio_5_imine_A,[#7]=C1SC(=[#7])N=C1,N=C1C=NC(=N)S1,Valid
+417,20,Het_thio_5_imine_C,S1C(=N[N!H0])SC(=N-cc)C1=N-cc,ccN=C1SC(=NN)SC1=Ncc,Valid
+418,13,Het_thio_6_ene,c1cN=CC(=CN[#6])S1,CNC=C1C=NccS1,Valid
+419,26,Het_thio_65_B,"[N!H0][#6]3=,:[#7]-,:[#6](=,:[#7]-,:[#6]7=,:[#7]-,:[#7]=,:[#6](-,:[#7]37)S[#6])[N!H0][#6]",CNC1=NC2=NN=C(SC)N2C(N)=N1,Valid
+420,42,Het_thio_66_A,c1ccc2[CH2][CH2]N=C(c2c1)[SX2][CH2]C(=[OX1])c2ccccc2,O=C([CH2]SC1=N[CH2][CH2]c2ccccc21)c1ccccc1,Valid
+421,18,Het_thio_66_one,"c1cccc2c1-,:[#16]-,:[#6](C=[OX1])=,:[#6]-,:[#7]2",O=CC1=CNc2ccccc2S1,Valid
+422,41,Het_thio_656a,n1nc(S[CH2]C=[OX1])nc2c1c3c(n2[CH2][CH]=[CH2])cccc3,C=[CH][CH2]n1c2ccccc2c2nnc(S[CH2]C=O)nc21,Valid
+423,48,Het_thio_656b,CC(=[OX1])[CH2][SX2]c1nc2[nH]c3[cH][cH][cH][cH]c3c2nn1,CC(=O)[CH2]Sc1nnc2c(n1)[nH]c1[cH][cH][cH][cH]c12,Valid
+424,52,Het_thio_676_B,[CH2]1Sc2[cH][cH][cH][cH]c2C(Occ)c3[cH][cH][cH][cH]c13,ccOC1c2[cH][cH][cH][cH]c2[CH2]Sc2[cH][cH][cH][cH]c21,Valid
+425,10,Het_thio_N_5A,N=C1N=CNS1,N=C1N=CNS1,Valid
+426,22,Het_thio_N_5D,"[#7]1=,:[#7]-,:[#16]-,:[#6]=,:[#6]1-[#6]2-,:[#8]-,:[#7]=,:[#6](-cc)-,:[#7]=,:2",ccC1=NOC(C2=CSN=N2)=N1,Valid
+427,16,Het_thio_N_65A,c1cC2=C(SNC2=S)CN1,S=C1NSC2=C1ccNC2,Valid
+428,19,Het_thio_urea_ene,[OX1]=CC1=NN(cc)C(=[C!H0]cc)S1,ccC=C1SC(C=O)=NN1cc,Valid
+429,44,Het_pyraz_misc,C(F)(F)C(=[OX1])[N!H0]c1[cH]n([CH2][CH2]O[CH2]-cc)n[cH]1,cc[CH2]O[CH2][CH2]n1[cH]c(NC(=O)C(F)F)[cH]n1,Valid
+430,24,Styrene_A,C1Cc3ccccc3C(c5c1cccc5)=CC,CC=C1c2ccccc2CCc2ccccc21,Valid
+431,26,Styrene_C,"c1ccc4c(c1)C([#6]8=,:[#6](SC4)-,:[#16]-,:[#6]=,:[#6]8)=C",C=C1C2=C(SCc3ccccc31)SC=C2,Valid
+432,29,Styrene_anil_A,c1ccc7c(c1)C(c2c7ccc(c2)[NH2])=[C!H0][#6],CC=C1c2ccccc2c2ccc([NH2])cc21,Valid
+433,30,Styrene_imidazole_A,C(=[C!H0][CH2]n1[cH]n[cH][cH]1)(-cc)-cc,ccC(=C[CH2]n1[cH][cH]n[cH]1)cc,Valid
+434,33,Ene_cyano_B,[NH2]c1nc2C(C#[NX1])=CC(=C)c2cc1C#[NX1],C=C1C=C(C#N)c2nc([NH2])c(C#N)cc21,Valid
+435,15,Ene_cyano_C,C=C(C#[NX1])C(=[NH])NN,C=C(C#N)C(=N)NN,Valid
+436,15,Ene_cyano_D,C(C#[NX1])(C#[NX1])=C(S)S,N#CC(C#N)=C(S)S,Valid
+437,12,Ene_cyano_E,[OX1]=C[C!H0]=C(C#[NX1])[#6],CC(=CC=O)C#N,Valid
+438,65,Ene_cyano_F,[OH1]C(=[OX1])c1c([OH1])[cH]c([cH][cH]1)-c2[cH][cH]c(o2)[C!H0]=C(C#[NX1])-c3nccn3,N#CC(=Cc1[cH][cH]c(-c2[cH][cH]c(C(=O)[OH])c([OH])[cH]2)o1)c1nccn1,Valid
+439,25,Ene_cyano_G,"[#7]1([#6])-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1[C!H0]=C(C#[NX1])c2nccs2",CN1C=CC=C1C=C(C#N)c1nccs1,Valid
+440,12,Ene_five_het_H,N1=CC(C(N1)=S)=C,C=C1C=NNC1=S,Valid
+441,23,Ene_five_het_J,"S=[#6]1-,:[#7!H0]-,:[#6]=,:[#6]-,:[#6]2=,:[#6]1C(=[OX1])OC2=[C!H0]",C=C1OC(=O)C2=C1C=CNC2=S,Valid
+442,24,Ene_five_het_L,[OX1]=C1C(=!@[C!H0]c3ccnc3)c2c(cccc2)N1,O=C1Nc2ccccc2C1=Cc1ccnc1,Valid
+443,47,Ene_six_het_B,"c2ccccc2C(=[OX1])[C!H0]=[#6]1-,:[#6](=[OX1])-,:[#7H]-,:[#6](=[OX1])-,:[#6](=[CH]c3ccccc3)-,:[#7!H0]1",O=C1[NH]C(=O)C(=[CH]c2ccccc2)NC1=CC(=O)c1ccccc1,Valid
+444,16,Ene_six_het_C,[OX1]=C1cc[CH2]NC1=[C!H0],C=C1N[CH2]ccC1=O,Valid
+445,17,Ene_rhod_E,S1C(=[OX1])NC(=[SX1])C1=[C!H0]cc,ccC=C1SC(=O)NC1=S,Valid
+446,15,Ene_misc_A,C1([#8])OC([#6])([#8])C=C1,CC1(O)C=CC(O)O1,Valid
+447,41,Ene_misc_B,cc[CH2][C!H0](C=[OX1])N1C(=[OX1])[C!H0]2[CH2]C=C[CH2][C!H0]2C1(=[OX1]),cc[CH2]C(C=O)N1C(=O)C2[CH2]C=C[CH2]C2C1=O,Valid
+448,19,Dhp_amidine_A,[N!H0]1N=C([N!H0])SC(-cc)=C1-cc,ccC1=C(cc)SC(N)=NN1,Valid
+449,31,Dhp_amino_CN_C,"[NH2][#6]1=,:[#6](C#[NX1])-,:[#6!H0](cc)-,:[#6](C#[NX1])=,:[#6](cc)-,:[#8]1",ccC1C(C#N)=C([NH2])OC(cc)=C1C#N,Valid
+450,28,Dhp_amino_CN_D,[NH2]C1=C(C#[NX1])[C!H0](cc)c2c(ccs2)O1,ccC1C(C#N)=C([NH2])Oc2ccsc21,Valid
+451,21,Dhp_amino_CN_H,[NH2]C1=C(C#[NX1])[C!H0](-cc)S[CX4]S1,ccC1SCSC([NH2])=C1C#N,Valid
+452,39,Cyano_amino_het_A,c1(c(nc4c(c1C#[NX1])c(c(cc4)C#[NX1])[NH2])[NH2])C#[NX1],N#Cc1ccc2nc([NH2])c(C#N)c(C#N)c2c1[NH2],Valid
+453,48,Cyano_amino_het_B,n1c([SX2]c3c([NH2])cccc3)c(C#[NX1])c(-c2ccccc2)c(C#[NX1])c1([NH2]),N#Cc1c([NH2])nc(Sc2ccccc2[NH2])c(C#N)c1-c1ccccc1,Valid
+454,19,Cyano_cyano_B,C1(C#[NX1])(C#[NX1])[C!H0](C(=[OX1])C)[C!H0]1,CC(=O)C1CC1(C#N)C#N,Valid
+455,27,Cyano_ene_amine_B,C=CC(C#[NX1])(C#[NX1])C(C#[NX1])=C[NH2],C=CC(C#N)(C#N)C(=C[NH2])C#N,Valid
+456,24,Cyano_ene_amine_C,ccC(=[OX1])[N!H0]C(=[OX1])C(C#[NX1])=[C!H0][N!H0]cc,ccNC=C(C#N)C(=O)NC(=O)cc,Valid
+457,16,Cyano_imine_C,[OX1]=S(=[OX1])C(C#[NX1])=N[N!H0],NN=C(C#N)S(=O)=O,Valid
+458,14,Cyano_imine_D,[OX1]=C1C(C#[NX1])=NNCC1,N#CC1=NNCCC1=O,Valid
+459,19,Cyano_pyridone_D,"[OX1]=[#6]1-,:[#6](=,:[#6]-,:[#6](-,:[#7]-,:[#7]1)C=[OX1])C#[NX1]",N#CC1=CC(C=O)NNC1=O,Valid
+460,22,Cyano_misc_A,c1(c2ccccc2nnc1)C(cc)C#[NX1],ccC(C#N)c1cnnc2ccccc12,Valid
+461,23,Thio_amide_B,[CX4][N!H0]C(cc)=[C!H0]C(=S)[N!H0]c1ccccc1,CNC(=CC(=S)Nc1ccccc1)cc,Valid
+462,25,Thio_amide_C,[C!H0](c1ccccc1)(c2ccccc2)C(=S)[N!H0],NC(=S)C(c1ccccc1)c1ccccc1,Valid
+463,15,Thio_amide_D,[C!H0]N([C!H0])[#6]:[#6][N!H0]C(=S)[C!H0],CC(=S)NC:CN(C)C,Valid
+464,15,Thio_ester_A,C1=C(SC(C=C1)=S)[#7],NC1=CC=CC(=S)S1,Valid
+465,18,Thio_ester_C,"[#7]1-,:[#6](=[OX1])=,:[#6!H0]-,:[#6]([#6])-,:[#16]-,:[#6]1(=S)",CC1C=C(=O)NC(=S)S1,Valid
+466,29,Thio_est_cyano_A,C1=CN(C(c5ccccc15)(C#[NX1])C(=S)S)C=[OX1],N#CC1(C(S)=S)c2ccccc2C=CN1C=O,Valid
+467,33,Thio_imide_A,c2ccccc2N1C(=[OX1])C(Sc3ccccc3)=[C!H0]C1=[OX1],O=C1C=C(Sc2ccccc2)C(=O)N1c1ccccc1,Valid
+468,24,Thio_urea_D,c1(ccccc1)[N!H0]C(=[SX1])N[N!H0]c2ccccc2,S=C(NNc1ccccc1)Nc1ccccc1,Valid
+469,28,Thio_urea_E,c1c([N!H0]C(=[S1])[N!H0][CH2]c2ncccc2)cccc1,S=C(N[CH2]c1ccccn1)Nc1ccccc1,Valid
+470,10,Thio_urea_F,C1[N!H0][N!H0]C(=[SX1])N[N!H0]1,S=C1NNCNN1,Valid
+471,22,Thio_urea_G,"c1ccccc1[N!H0]C(=[SX1])N[N!H0][#6](=,:[#7R])-,:[#7R]",NC(=N)NNC(=S)Nc1ccccc1,Valid
+472,26,Thio_urea_H,"[#6]1(=S)-,:[#7]([CH2]c2occc2)-,:[#6](cc)=,:[#7]-,:[#7!H0]1",ccC1=NNC(=S)N1[CH2]c1ccco1,Valid
+473,25,Thio_urea_I,c1ccccc1[N!H0]C(=[SX1])[N!H0]N=Cc2ccnc2,S=C(NN=Cc1ccnc1)Nc1ccccc1,Valid
+474,18,Thio_urea_J,c1(ccoc1[C!H0])C=N[N!H0]C(=[SX1])[N!H0],Cc1occc1C=NNC(N)=S,Valid
+475,18,Thio_urea_K,"[#6]1(=[SX1])-,:[#7]2-,:[#6]=,:[#6]-,:[#7]=,:[#7]-,:[#6]2=,:[#7][#7!H0]1",S=C1NN=C2N=NC=CN12,Valid
+476,44,Thio_urea_N,o1[cH][cH][cH]c1[CH2][N!H0]C(=S)N([C!H0])[CH2]c2ccccc2,CN([CH2]c1ccccc1)C(=S)N[CH2]c1[cH][cH][cH]o1,Valid
+477,52,Thio_urea_O,[cH]1c([N!H0]C(=S)[N!H0][C!H0]c3oc([C!H0])[cH][cH]3)[cH]c2c(O[CH2]O2)[cH]1,Cc1[cH][cH]c(CNC(=S)Nc2[cH][cH]c3c([cH]2)O[CH2]O3)o1,Valid
+478,19,Thio_urea_P,"[OX1]=C-!@n1ccc2c1-,:[#7!H0]-,:[#6](=S)-,:[#7!H0]2",O=Cn1ccc2c1NC(=S)N2,Valid
+479,22,Thio_urea_R,c1ccccc1[N!H0]C(=S)N[N!H0][C!H0]=[C!H0]C=[OX1],O=CC=CNNC(=S)Nc1ccccc1,Valid
+480,11,Thio_carbam_ene,S1C(=S)NC=C[CX4]1,S=C1NC=CCS1,Valid
+481,22,Thio_cyano_A,[N!H0]1C(=S)[C!H0](C#[NX1])[C!H0](-cc)[C!H0]=C1(-cc),ccC1C=C(cc)NC(=S)C1C#N,Valid
+482,20,Thio_keto_het,"[#6]1=,:[#6](C=S)-,:[#7]2-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]2=,:[#6]1",S=CC1=CC=C2C=CC=CN12,Valid
+483,27,Thiophene_F,S(=[OX1])(=[OX1])[N!H0]c1sc([C!H0])c([C!H0])c1(C(=[OX1])[N!H0]),Cc1sc(NS(=O)=O)c(C(N)=O)c1C,Valid
+484,30,Thiophene_amino_D,C=CC(=[OX1])Nc1sc(C(=[OX1])O)c([C!H0])c1(C#[NX1]),Cc1c(C(O)=O)sc(NC(=O)C=C)c1C#N,Valid
+485,28,Thiophene_amino_E,"[#6]1=,:[#6]-,:[#16]-,:[#6](=,:[#6]1[NH2])[C!H0]=[C!H0][#6]2=,:[#6]-,:[#6]=,:[#6]-,:[#16]2",[NH2]C1=C(C=CC2=CC=CS2)SC=C1,Valid
+486,32,Thiophene_amino_G,cccccc-c1sc([N!H0]C(=[OX1])[#6])c(C(=[OX1])[OH1])c1,CC(=O)Nc1sc(-cccccc)cc1C(=O)[OH],Valid
+487,23,Thiophene_amino_H,[#6!H0][N!H0]c1sc([#6!H0])c([#6!H0])c1C(=[OX1])[N!H0]cc,CNc1sc(C)c(C)c1C(=O)Ncc,Valid
+488,33,Keto_phenone_C,c1(cc3c(c5ccccc15)c4c(C3=[OX1])cccc4)[OH1],O=C1c2ccccc2c2c1cc([OH])c1ccccc12,Valid
+489,35,Keto_phenone_zone_A,c1c(cccc1)C(=[OX1])[N!H0]N=C2c3c(cccc3)c4c2cccc4,O=C(NN=C1c2ccccc2c2ccccc21)c1ccccc1,Valid
+490,13,Keto_keto_beta_B,[CX4]1C(=[OX1])NNC(=[OX1])1,O=C1CC(=O)NN1,Valid
+491,20,Keto_keto_beta_C,c1ccc7c(c1)C(C(=C7[#8!H0])[#6])=[OX1],CC1=C(O)c2ccccc2C1=O,Valid
+492,10,Keto_keto_beta_D,[OX1]=CC=[C!H0][OH1],O=CC=C[OH],Valid
+493,27,Keto_keto_beta_E,[OX1]=C[C!H0]=C([OH1])C([OH1])=[C!H0]C(=[OX1])[#6],CC(=O)C=C([OH])C([OH])=CC=O,Valid
+494,20,Keto_keto_gamma,[OX1]=C2[CX4]CC(=[OX1])c7c2cccc7,O=C1CCC(=O)c2ccccc21,Valid
+495,20,Anil_di_alk_K,c1([NH2])ccc(N([CX3])[CX3])cc1,CN(C)c1ccc([NH2])cc1,Valid
+496,50,Anil_di_alk_L,c1cc3c(cc1)N([CH2][CH2]N4C(c6c(C4=[OX1])cccc6)=[OX1])[CH2][CH2]3,O=C1c2ccccc2C(=O)N1[CH2][CH2]N1[CH2][CH2]c2ccccc21,Valid
+497,42,Anil_alk_bim,[cH]1[cH]c([N!H0][CH2]c2ccccc2)[cH]c2c1n([#6])[cH]n2,Cn1[cH]nc2[cH]c(N[CH2]c3ccccc3)[cH][cH]c21,Valid
+498,33,Anil_OC_no_alk_A,[NH2]c4[cH]nc(Oc5ccccc5)[cH][cH]4,[NH2]c1[cH][cH]c(Oc2ccccc2)n[cH]1,Valid
+499,13,Ene_one_B,C([#16])([#7])=[C!H0]C=[C!H0]C=[OX1],NC(S)=CC=CC=O,Valid
+500,22,Ene_one_C,C1(=[OX1])C(C(C#[NX1])=[C!H0][#7])C([#7])C=C1,NC=C(C#N)C1C(N)C=CC1=O,Valid
+501,21,Ene_one_one_A,[OX1]=CC1=C(SC(=[#6!H0][#6])S1)C=[OX1],CC=C1SC(C=O)=C(C=O)S1,Valid
+502,30,Ene_one_one_B,C1(C(=[OX1])[CH2]C[CH2]C1(=[OX1]))=C([N!H0])C=[OX1],NC(C=O)=C1C(=O)[CH2]C[CH2]C1=O,Valid
+503,11,Ene_one_yne_A,C#CC(=[OX1])C#C,C#CC(=O)C#C,Valid
+504,20,Imine_ene_one_A,C1(C=Nc4c(N1)cccc4)=[C!H0]C=[OX1],O=CC=C1C=Nc2ccccc2N1,Valid
+505,20,Imine_ene_one_B,c1cC(=[OX1])C=C1N=[C!H0]N([CX4])[CX4],CN(C)C=NC1=CC(=O)cc1,Valid
+506,16,Imine_imine_A,c1ccc4c(c1)[#6]([#6]=[#7]4)=[#7!R],N=C1C=Nc2ccccc21,Valid
+507,11,Imine_imine_B,cc[C!H0]=[C!H0][C!H0]=NN=C,ccC=CC=NN=C,Valid
+508,17,Imine_one_fives_B,[N!R]=C2C(=[OX1])c5c(cccc5)S2,N=C1Sc2ccccc2C1=O,Valid
+509,15,Imine_phenol_A,[#6]=[N!R]c3c([OH1])cccc3,C=Nc1ccccc1[OH],Valid
+510,22,Pyrrole_D,"[#7]1(C)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1[CH2][N!H0]C(=[SX1])[N!H0]",CN1C=CC=C1[CH2]NC(N)=S,Valid
+511,24,Pyrrole_M,"[#7]1(c2ccccc2)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1C=N[OH1]",[OH]N=CC1=CC=CN1c1ccccc1,Valid
+512,34,Pyrrole_N,"[#7]1([C!H0]c2[cH][cH]c[cH][cH]2)-,:[#6]([C!H0])=,:[#6!H0]-,:[#6!H0]=,:[#6]1[C!H0]",CC1=CC=C(C)N1Cc1[cH][cH]c[cH][cH]1,Valid
+513,32,Quinone_B,"c1ccc4c(c1)[#6]7=,:[#6]8-,:[#6]([#6]4=[OX1])=,:[#6]-,:[#6]=,:[#6]-,:[#6]8=,:[#7]-,:[#8]7",O=C1C2=CC=CC3=NOC(=C23)c2ccccc21,Valid
+514,36,Quinone_C,[OX1]=C1c2ccccc2C3=C([OH1])C(=[OX1])Nc4cccc1c34,O=C1Nc2cccc3c2C(=C1[OH])c1ccccc1C3=O,Valid
+515,24,Diazox_A,O(c2ccccc2)c3cc1nonc1cc3,c1ccc(Oc2ccc3nonc3c2)cc1,Valid
+516,15,Diazox_B,Clc2cc1nonc1cc2,Clc1ccc2nonc2c1,Valid
+517,29,Diazox_E,[NH2]c1c([NH2])[cH][cH]c2nonc12,[NH2]c1[cH][cH]c2nonc2c1[NH2],Valid
+518,40,Diazox_sulfon_B,c3ccccc3N1[C!H0][C!H0]N([C!H0][C!H0]1)S(=[OX1])(=[OX1])c4c2nsnc2ccc4,O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccccc2)CC1,Valid
+519,26,Sulfonamide_D,c1c(ccc(c1)[N!H0]S(=[OX1])(=[OX1]))[N!H0]S(=[OX1])(=[OX1]),O=S(=O)Nc1ccc(NS(=O)=O)cc1,Valid
+520,15,Sulfonamide_E,cc[N!H0]S(=[OX1])(=[OX1])[N!H0]cc,ccNS(=O)(=O)Ncc,Valid
+521,25,Sulfonamide_F,"[OX1]=S(=[OX1])(cc)[N!H0][#6]1=,:[#7]-,:[#6](=,:[#6]-,:[#16]1)cc",ccC1=CSC(NS(=O)(=O)cc)=N1,Valid
+522,54,Sulfonamide_H,c1([cH][cH]c([NH2])[cH][cH]1)S(=[OX1])(=[OX1])[N!H0]c2[cH][cH][cH]nn2,[NH2]c1[cH][cH]c(S(=O)(=O)Nc2[cH][cH][cH]nn2)[cH][cH]1,Valid
+523,34,Sulfonamide_J,"[#7]1(c2c([N!H0]S(=[OX1])(=[OX1])c3sccc3)cccc2)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6!H0]1",O=S(=O)(Nc1ccccc1N1C=CC=C1)c1cccs1,Valid
+524,22,Imine_ene_A,cc[CH]=[CH][CH]=NN([CX4])[CX4],CN(C)N=[CH][CH]=[CH]cc,Valid
+525,12,Thiazol_SC_A,[#6][SX2]c1n[cH]cs1,CSc1n[cH]cs1,Valid
+526,24,Thiazole_amine_A,[N!H0]c1nc(c2cnc([NH2])s2)cs1,Nc1nc(c2cnc([NH2])s2)cs1,Valid
+527,24,Thiazole_amine_E,[OX1]=C[N!H0]c1c(-cc)nc([CH2]C#[NX1])s1,cc-c1nc([CH2]C#N)sc1NC=O,Valid
+528,26,Thiazole_amine_F,[#6!H0][#7!H0]c1nc(-C2=CN=C3N2C=CS3)cs1,CNc1nc(C2=CN=C3SC=CN23)cs1,Valid
+529,18,Thiazole_amine_G,"[#6]1=,:[#6]-,:[#16]-,:[#6](NNS(=[OX1])=[OX1])=,:[#7]1",O=S(=O)NNC1=NC=CS1,Valid
+530,46,Thiazole_amine_H,"c1ccc(C(=[OX1])[OH1])cc1[N!H0][#6]2=,:[#7]-,:[#6](=,:[#6!H0]-,:[#16]2)c3ccc([C!H0]([C!H0])[C!H0])cc3",CC(C)c1ccc(C2=CSC(Nc3cccc(C(=O)[OH])c3)=N2)cc1,Valid
+531,26,Thiazole_amine_J,"[OX1]=S(=[OX1])(cc)[N!H0][N!H0][#6]1=,:[#7]-,:[#6](=,:[#6]-,:[#16]1)cc",ccC1=CSC(NNS(=O)(=O)cc)=N1,Valid
+532,26,Thiazole_amine_K,"n1c2c(cc5c1-,:[#7]=,:[#6](-,:[#16]5)[#7])-,:[#16]-,:[#6](=,:[#7]2)[#7]",NC1=Nc2nc3c(cc2S1)SC(N)=N3,Valid
+533,25,Thiazole_amine_L,s1ccc(-c2csc([NH2])n2)[cH]1,[NH2]c1nc(-c2ccs[cH]2)cs1,Valid
+534,16,Colchicine_A,"[#6]1(-,:[#6](=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]1)[N!H0])=NC",CN=C1C=CC=CC=C1N,Valid
+535,28,Rhod_sat_C,N1(c2ccccc2)C(=NC=[OX1])S[CH2]C1=[OX1],O=CN=C1S[CH2]C(=O)N1c1ccccc1,Valid
+536,36,Rhod_sat_D,N1(c2ccccc2)C(=[OX1])S[C!H0]([CH2]C(=[OX1])[N!H0]cc)C1=[OX1],ccNC(=O)[CH2]C1SC(=O)N(c2ccccc2)C1=O,Valid
+537,38,Rhod_sat_E,N1(c2ccccc2)C(=[OX1])S[C!H0]([N!H0]c3c4ccccc4ccc3)C1=[OX1],O=C1SC(Nc2cccc3ccccc23)C(=O)N1c1ccccc1,Valid
+538,25,Rhod_sat_F,N1(c2ccccc2)C(=[OX1])S[CH2]C1=S,O=C1S[CH2]C(=S)N1c1ccccc1,Valid
+539,38,Rhod_sat_imine_A,N1(C(=[OX1])c2ccccc2)C(=Nc3ccccc3)S[CH2]C1=[OX1],O=C1[CH2]SC(=Nc2ccccc2)N1C(=O)c1ccccc1,Valid
+540,72,Imidazole_C,[C!H0]1(n2[cH]n[cH][cH]2)c3[cH]c(Br)[cH][cH]c3[CH2][CH2]c4[cH][cH][cH][cH]c14,Brc1[cH][cH]c2c([cH]1)C(n1[cH][cH]n[cH]1)c1[cH][cH][cH][cH]c1[CH2][CH2]2,Valid
+541,56,Phthalimide_misc,[cH]1c(C(=[OX1])[OH1])[cH][cH]c2C(=[OX1])N(c3c[cH]c([#8])c[cH]3)C(=[OX1])c12,Oc1c[cH]c(N2C(=O)c3[cH][cH]c(C(=O)[OH])[cH]c3C2=O)c[cH]1,Valid
+542,40,Hzide_naphth,[cH]1[cH][cH][cH]c9[cH]c([cH][cH]c19)[N!H0][N!H0]C=[OX1],O=CNNc1[cH][cH]c2[cH][cH][cH][cH]c2[cH]1,Valid
+543,20,Naphth_amino_C,"c1ccc4c5c(cccc15)-,:[#6]=,:[#7]-,:[#7!H0]4",C1=NNc2cccc3cccc1c23,Valid
+544,22,Naphth_amino_D,"c1ccc4c5c(cccc15)-,:[#7]=,:[#7]-,:[#7]4",c1cc2c3c(cccc3c1)N=NN2,Valid
+545,35,Naphth_ene_one_B,[#7]c1ccc2c3c1cccc3C(=[OX1])C=C2C(F)(F)(F),Nc1ccc2c3c(cccc13)C(=O)C=C2C(F)(F)F,Valid
+546,27,Naphth_ene_one_C,c1(ccc4c5c(cccc15)C(C=C4)=[#7])[#7],Nc1ccc2c3c(cccc13)C(=N)C=C2,Valid
+547,35,Coumarin_B,"c1([CH2][C!H0]=[CH2])cccc2-,:[#6!H0]=,:[#6](C(=[OX1])[N!H0]cc)-,:[#6](=[OX1])-,:[#8]c12",ccNC(=O)C1=Cc2cccc([CH2]C=C)c2OC1=O,Valid
+548,21,Coumarin_C,C1(C=Nc4c(O1)ccc(Cl)c4)=[OX1],O=C1C=Nc2cc(Cl)ccc2O1,Valid
+549,38,Coumarin_D,c1c2C(c3ccccc3)=[C!H0]C(=[OX1])Oc2cc(O[CH2]coc)c1,coc[CH2]Oc1ccc2c(c1)OC(=O)C=C2c1ccccc1,Valid
+550,28,Coumarin_E,"c1cc2c(o1)cc(Br)c3[#8]-,:[#6](=[OX1])-,:[#6]=,:[#6!H0]c23",O=C1C=Cc2c(c(Br)cc3occc23)O1,Valid
+551,32,Coumarin_F,"c1ccc2c(c1)[#6]=,:[#6](C(=[OX1])[N!H0]c3c(Br)con3)-,:[#6](=[OX1])-,:[#8]2",O=C(Nc1nocc1Br)C1=Cc2ccccc2OC1=O,Valid
+552,36,Coumarin_H,"c1cccc2[#6!H0]=,:[#6](C(=[OX1])[N!H0]c3scc(-cs[c!H0])n3)-,:[#6](=[OX1])-,:[#8]c12",csc-c1csc(NC(=O)C2=Cc3ccccc3OC2=O)n1,Valid
+553,29,Cyanamide_A,[#8]C(=[OX1])[CH2][SX2]C(=NC#[NX1])[N!H0]c1ccccc1,N#CN=C(Nc1ccccc1)S[CH2]C(O)=O,Valid
+554,32,Steroid_A,[OX1]=C1CCC2C3C(=[OX1])CC4CCCC4C3CCC2=C1,O=C1CCC2C3C(CCC2=C1)C1CCCC1CC3=O,Valid
+555,61,Tert_butyl_A,[CH3]C([CH3])([CH3])c1[cH]c(C([CH3])([CH3])[CH3])c(O[C!H0][#7])c[cH]1,[CH3]C([CH3])([CH3])c1[cH]cc(OCN)c(C([CH3])([CH3])[CH3])[cH]1,Valid
+556,87,Tert_butyl_B,[CH3]C([CH3])([CH3])c1c([OH1])c(C([CH3])([CH3])([CH3]))[cH]c([CH2]c2[cH][cH]c([OH1])cc2)[cH]1,[CH3]C([CH3])([CH3])c1[cH]c([CH2]c2ccc([OH])[cH][cH]2)[cH]c(C([CH3])([CH3])[CH3])c1[OH],Valid
+557,27,Hydroquin_A,c1([OH1])ccc([OH1])c(c1)C(=!@C[#7])C=[OX1],NC=C(C=O)c1cc([OH])ccc1[OH],Valid
+558,57,Misc_aminoacid_A,[CX4]c1[cH][cH]c(C(=[OX1])[N!H0][C!H0]([CH2][CH2]S[CH3])C(=[OX1])[OH1])[cH][cH]1,Cc1[cH][cH]c(C(=O)NC([CH2][CH2]S[CH3])C(=O)[OH])[cH][cH]1,Valid
+559,59,Misc_anisole_C,[N!Ho](c1[cH][cH]c(O[CH3])c(O[C!H0])[cH]1)C(=[OX1])[N!H0][CH2][CH2][CH2]N([CH3])cc,COc1[cH]c(NC(=O)N[CH2][CH2][CH2]N([CH3])cc)[cH][cH]c1O[CH3],Valid
+560,49,Misc_cyclopropane,C1([CH2][CH2]1)(C(=[OX1])[N!H0]c2ccc(O[CH2][#8])cc2)S(=[OX1])(=[OX1])-cc,ccS(=O)(=O)C1(C(=O)Nc2ccc(O[CH2]O)cc2)[CH2][CH2]1,Valid
+561,49,Misc_naphthimidazole,"c1c2c(cc5c1cccc5)-,:[#7!H0]-,:[#6](=,:[#7]2)COC(=[OX1])c8cc(cc(c8)[NH2])[NH2]",[NH2]c1cc([NH2])cc(C(=O)OCC2=Nc3cc4ccccc4cc3N2)c1,Valid
+562,40,Misc_stilbene,C1(cc)=C(cc)[CH2][C!H0](C(=[OX1])[#6])[C!H0](C(=[OX1])[OH1])[CH2]1,CC(=O)C1[CH2]C(cc)=C(cc)[CH2]C1C(=O)[OH],Valid
+563,23,Misc_trityl_A,C(cc)(cc)(cc)SccC(=[OX1])[OH1],ccC(cc)(cc)SccC(=O)[OH],Valid
+564,35,Imidazole_amino_A,n1c(c2ccccc2)c(c3ccccc3)n(N=!@[#6])c1[NH2],C=Nn1c([NH2])nc(c2ccccc2)c1c1ccccc1,Valid
+565,39,Phenol_sulfite_A,C(c1ccc([OH1])cc1)(c2ccc([OH1])cc2)OS(=[OX1])=[OX1],O=S(=O)OC(c1ccc([OH])cc1)c1ccc([OH])cc1,Valid
+566,25,Pyrazole_amino_B,"[#16]1-,:[#6]=,:[#6]-,:[#7]=,:[#6]1-[#6]6-,:[#6!H0]=,:[#7]-,:[#7!H0]-,:[#6]([NH2])=,:6",[NH2]C1=C(C2=NC=CS2)C=NN1,Valid
+567,81,Misc_imidazole,"[C!H0](c1[cH][cH]c(Cl)[cH][cH]1)(c2[cH][cH]c(Cl)[cH][cH]2)O[CH2][CH2][CH2][#6]3-,:[#7]([CH3])-,:[#6!H0]=,:[#6!H0]-,:[#7]=,:3",[CH3]N1C=CN=C1[CH2][CH2][CH2]OC(c1[cH][cH]c(Cl)[cH][cH]1)c1[cH][cH]c(Cl)[cH][cH]1,Valid
+568,22,Het_thio_N_5C,"cc[N!H0]C(=[OX1])[#6]1-,:[#7]=,:[#7]-,:[#16]-,:[#6]([N!H0]cc)=,:1",ccNC(=O)C1=C(Ncc)SN=N1,Valid
+569,31,Valproic acid derivatives,[OH1][CX3](=[OX1])[CX4H1]([CX4H2]-C~[#6])([CX4H2]-C~[#6]),C~C[CH2][CH]([CH2]C~C)C(=O)[OH],Valid
+570,5,Aziridines (HS),[#7R1]1-[#6R1]-[#6R1]-1,C1CN1,Valid
+571,5,Oxiranes (HS),[#8R1]1-[#6R1]-[#6R1]-1,C1CO1,Valid
+572,5,Thiiranes (HS),[#16X2R1]1-[#6R1]-[#6R1]-1,C1CS1,Valid
+573,6,1H-Azirines (HS),[#7R1]1-[#6R1]=[#6R1]-1,C1=CN1,Valid
+574,6,2H-Azirines (HS),[#7R1]1=[#6R1]-[#6R1]-1,C1=NC1,Valid
+575,6,Oxirenes (HS),[#8R1]1-[#6R1]=[#6R1]-1,C1=CO1,Valid
+576,6,Thiirenes (HS),[#16X2R1]1-[#6R1]=[#6R1]-1,C1=CS1,Valid
+577,5,Diaziridines (HS),[#7R1]1-[#7R1]-[#6R1]-1,C1NN1,Valid
+578,5,Dioxiranes (HS),[#8R1]1-[#8R1]-[#6R1]-1,C1OO1,Valid
+579,5,Oxaziridines (HS),[#8R1]1-[#7R1]-[#6R1]-1,C1NO1,Valid
+580,5,Thiaziridines (HS),[#16X2R1]1-[#7R1]-[#6R1]-1,C1NS1,Valid
+581,6,1H-Diazirenes (HS),[#7R1]1-[#7R1]=[#6R1]-1,C1=NN1,Valid
+582,6,3H-Diazirenes (HS),[#7R1]1=[#7R1]-[#6R1]-1,C1N=N1,Valid
+583,6,Oxazirenes  (HS),[#7R1]1=[#6R1]-[#8R1]-1,C1=NO1,Valid
+584,6,Thiazerenes  (HS),[#7R1]1=[#6R1]-[#16X2R1]-1,C1=NS1,Valid
+585,5,Triaziridines (HS),[#7R1]1-[#7R1]-[#7R1]-1,N1NN1,Valid
+586,5,Trioxiranes (HS),[#8R1]1-[#8R1]-[#8R1]-1,O1OO1,Valid
+587,5,Trithiiranes (HS),[#16X2R1]1-[#16X2R1]-[#16X2R1]1,S1SS1,Valid
+588,5,Oxadiaziridines (HS),[#8R1]1-[#7R1]-[#7R1]1,N1NO1,Valid
+589,5,Dioxaziridines (HS),[#8R1]1-[#8R1]-[#7R1]1,N1OO1,Valid
+590,5,Thiodiaziridines (HS),[#16X2R1]1-[#7R1]-[#7R1]1,N1NS1,Valid
+591,5,Dithiaziridines (HS),[#16X2R1]1-[#16X2R1]-[#7R1]1,N1SS1,Valid
+592,6,1H-Triazirene  (HS),[#7R1]1-[#7R1]=[#7R1]1,N1N=N1,Valid
+593,6,Oxadiazirenes  (HS),[#7R1]1=[#7R1]-[#8R1]1,N1=NO1,Valid
+594,6,Thiodiazirenes  (HS),[#7R1]1=[#7R1]-[#16X2R1]1,N1=NS1,Valid
+595,6,Azetidines (HS),[#7R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1CNC1,Valid
+596,6,Oxetanes (HS),[#8R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1COC1,Valid
+597,6,Thietanes (HS),[#16X2R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1CSC1,Valid
+598,7,1-Azetines (HS),[#7R1]1=[#6R1]-[#6R1]-[#6R1]-1,C1=NCC1,Valid
+599,7,2-Azetines (HS),[#7R1]1-[#6R1]=[#6R1]-[#6R1]-1,C1=CNC1,Valid
+600,8,Azetes (HS),[#7R1]1=[#6R1][#6R1]=[#6R1]1,C1=CN=C1,Valid
+601,7,Oxetenes (HS),[#8R1]1[#6R1]=[#6R1][#6R1]1,C1C=CO1,Valid
+602,7,Thietenes (HS),[#16X2R1]1[#6R1]=[#6R1][#6R1]1,C1C=CS1,Valid
+603,6,"1,2-Diazetidines (HS)",[NR1]1[CR1][CR1][NR1]1,C1CNN1,Valid
+604,6,"1,3-Diazetidines (HS)",[NR1]1[CR1][NR1][CR1]1,C1NCN1,Valid
+605,6,"1,2-Dioxetanes (HS)",[OR1]1[OR1][CR1][CR1]1,C1COO1,Valid
+606,6,"1,3-Dioxetanes (HS)",[OR1]1[CR1][OR1][CR1]1,C1OCO1,Valid
+607,6,"1,2-Dithietanes (HS)",[SX2R1]1[SX2R1][CR1][CR1]1,C1CSS1,Valid
+608,6,"1,3-Dithietanes (HS)",[SX2R1]1[CR1][SX2R1][CR1]1,C1SCS1,Valid
+609,7,Dioxetenes (HS),"[#8R1]1-,:[#8R1]-,:[#6R1]=,:[#6R1]-,:1",C1=COO1,Valid
+610,7,Dithietenes (HS),"[#16R1]1-,:[#16R1]-,:[#6R1]=,:[#6R1]-,:1",C1=CSS1,Valid
+611,7,Pyrrolidines (HS),[NR1]1[CR1][CR1][CR1][CR1]1,C1CCNC1,Valid
+612,7,Tetrahydrofurans (HS),[OR1]1[CR1][CR1][CR1][CR1]1,C1CCOC1,Valid
+613,7,Tetrahydrothiophenes (HS),[SR1]1[CR1][CR1][CR1][CR1]1,C1CCSC1,Valid
+614,8,1-Pyrrolines (HS),[NR1]1=[CR1][CR1][CR1][CR1]1,C1CC=NC1,Valid
+615,8,2-Pyrrolines (HS),[NR1]1[CR1]=[CR1][CR1][CR1]1,C1CNC=C1,Valid
+616,8,3-Pyrrolines (HS),[NR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCN1,Valid
+617,8,"2,3-Dihydrofurans (HS)",[OR1]1[CR1]=[CR1][CR1][CR1]1,C1COC=C1,Valid
+618,8,"2,5-Dihydrofurans (HS)",[OR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCO1,Valid
+619,8,"2,3-Dihydrothiophenes (HS)",[SR1]1[CR1]=[CR1][CR1][CR1]1,C1CSC=C1,Valid
+620,8,"2,5-Dihydrothiophenes (HS)",[SR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCS1,Valid
+621,7,Pyrroles (HS),[nR1]1[cR1][cR1][cR1][cR1]1,c1ccnc1,Valid
+622,7,Furans (HS),[oR1]1[cR1][cR1][cR1][cR1]1,c1ccoc1,Valid
+623,7,Thiophenes (HS),[sR1]1[cR1][cR1][cR1][cR1]1,c1ccsc1,Valid
+624,13,Indoles,[cR1]1[cR1][cR1][cR1][cR2]2[nR1][cR1][cR1][cR2]12,c1ccc2nccc2c1,Valid
+625,13,Benzofurans,[cR1]1[cR1][cR1][cR1][cR2]2[oR1][cR1][cR1][cR2]12,c1ccc2occc2c1,Valid
+626,13,Benzothiophenes,[cR1]1[cR1][cR1][cR1][cR2]2[sR1][cR1][cR1][cR2]12,c1ccc2sccc2c1,Valid
+627,7,Pyrazolidines (HS),[NR1]1[NR1][CR1][CR1][CR1]1,C1CNNC1,Valid
+628,7,Imidazolidines (HS),[NR1]1[CR1][NR1][CR1][CR1]1,C1CNCN1,Valid
+629,7,"1,2-Dioxolanes (HS)",[OR1]1[OR1][CR1][CR1][CR1]1,C1COOC1,Valid
+630,7,"1,3-Dioxolanes (HS)",[OR1]1[CR1][OR1][CR1][CR1]1,C1COCO1,Valid
+631,7,"1,2-Dithiolanes (HS)",[SR1]1[SR1][CR1][CR1][CR1]1,C1CSSC1,Valid
+632,7,"1,3-Dithiolanes (HS)",[SR1]1[CR1][SR1][CR1][CR1]1,C1CSCS1,Valid
+633,8,1-Pyrazolines (HS),[NR1]1=[NR1][CR1][CR1][CR1]1,C1CN=NC1,Valid
+634,8,2-Pyrazolines (HS),[NR1]1[NR1]=[CR1][CR1][CR1]1,C1CNN=C1,Valid
+635,8,2-Imidazolines (HS),[NR1]1=[CR1][NR1][CR1][CR1]1,C1CN=CN1,Valid
+636,8,3-Imidazolines (HS),[NR1]1[CR1][NR1]=[CR1][CR1]1,C1C=NCN1,Valid
+637,8,4-Imidazolines (HS),[NR1]1[CR1][NR1][CR1]=[CR1]1,C1NC=CN1,Valid
+638,8,"1,2-Dioxolenes (HS)",[OR1]1[OR1][CR1]=[CR1][CR1]1,C1C=COO1,Valid
+639,8,"1,3-Dioxolenes (HS)",[OR1]1[CR1][OR1][CR1]=[CR1]1,C1OC=CO1,Valid
+640,8,"1,2-Dithiolenes (HS)",[SR1]1[SR1][CR1]=[CR1][CR1]1,C1C=CSS1,Valid
+641,8,"1,3-Dithiolenes (HS)",[SR1]1[CR1][SR1][CR1]=[CR1]1,C1SC=CS1,Valid
+642,7,Pyrazoles (HS),[nR1]1[nR1][cR1][cR1][cR1]1,c1cnnc1,Valid
+643,7,Imidazoles (HS),[nR1]1[cR1][nR1][cR1][cR1]1,c1cncn1,Valid
+644,7,"1,2-Oxazoles (HS)",[oR1]1[nR1][cR1][cR1][cR1]1,c1cnoc1,Valid
+645,7,"1,3-Oxazoles (HS)",[oR1]1[cR1][nR1][cR1][cR1]1,c1cocn1,Valid
+646,7,"1,2-Thiazoles (HS)",[sR1]1[nR1][cR1][cR1][cR1]1,c1cnsc1,Valid
+647,7,"1,3-Thiazoles (HS)",[sR1]1[cR1][nR1][cR1][cR1]1,c1cscn1,Valid
+648,7,"1,2,3-Triazolidines (HS)",[NR1]1[NR1][NR1][CR1][CR1]1,C1CNNN1,Valid
+649,7,"1,2,4-Triazolidines (HS)",[NR1]1[NR1][CR1][NR1][CR1]1,C1NCNN1,Valid
+650,7,"1,2,3-Trioxolanes (HS)",[OR1]1[OR1][OR1][CR1][CR1]1,C1COOO1,Valid
+651,7,"1,2,4-Trioxolanes (HS)",[OR1]1[OR1][CR1][OR1][CR1]1,C1OCOO1,Valid
+652,7,"1,2,3-Trithiolanes (HS)",[SR1]1[SR1][SR1][CR1][CR1]1,C1CSSS1,Valid
+653,7,"1,2,4-Trithiolanes (HS)",[SR1]1[SR1][CR1][SR1][CR1]1,C1SCSS1,Valid
+654,8,"1,2,3-Trioxoles (HS)",[OR1]1[OR1][OR1][CR1]=[CR1]1,C1=COOO1,Valid
+655,8,"1,2,3-Trithioles (HS)",[SR1]1[SR1][SR1][CR1]=[CR1]1,C1=CSSS1,Valid
+656,7,"1,2,3-Triazoles (HS)",[nR1]1[nR1][nR1][cR1][cR1]1,c1cnnn1,Valid
+657,7,"1,2,4-Triazoles (HS)",[nR1]1[nR1][cR1][nR1][cR1]1,c1ncnn1,Valid
+658,7,"1,2,3-Oxadiazoles (HS)",[oR1]1[nR1][nR1][cR1][cR1]1,c1conn1,Valid
+659,7,"1,2,4-Oxadiazoles (HS)",[oR1]1[nR1][cR1][nR1][cR1]1,c1ncon1,Valid
+660,7,"1,2,5-Oxadiazoles (furazanes) (HS)",[oR1]1[nR1][cR1][cR1][nR1]1,c1cnon1,Valid
+661,7,"1,3,4-Oxadiazoles (HS)",[oR1]1[cR1][nR1][nR1][cR1]1,c1nnco1,Valid
+662,7,Tetrazolidines (HS),[NR1]1[NR1][NR1][NR1][CR1]1,C1NNNN1,Valid
+663,7,Tetraoxolanes (HS),[OR1]1[OR1][OR1][OR1][CR1]1,C1OOOO1,Valid
+664,7,Tetrathiolanes (HS),[SR1]1[SR1][SR1][SR1][CR1]1,C1SSSS1,Valid
+665,7,Tetrazoles (HS),[nR1]1[nR1][nR1][nR1][cR1]1,c1nnnn1,Valid
+666,7,"1,2,3,4-Oxatriazoles (HS)",[oR1]1[nR1][nR1][nR1][cR1]1,c1nnno1,Valid
+667,7,"1,2,3,5-Oxatriazoles (HS)",[oR1]1[nR1][nR1][cR1][nR1]1,c1nnon1,Valid
+668,7,"1,2,3,4-Thiatriazoles (HS)",[sR1]1[nR1][nR1][nR1][cR1]1,c1nnns1,Valid
+669,7,"1,2,3,5-Thiatriazoles (HS)",[sR1]1[nR1][nR1][cR1][nR1]1,c1nnsn1,Valid
+670,7,Pentazolidines (HS),[NR1]1[NR1][NR1][NR1][NR1]1,N1NNNN1,Valid
+671,7,Pentaoxolanes (HS),[OR1]1[OR1][OR1][OR1][OR1]1,O1OOOO1,Valid
+672,7,Pentathiolanes (HS),[SR1]1[SR1][SR1][SR1][SR1]1,S1SSSS1,Valid
+673,7,Pentazoles,[nR1]1[nR1][nR1][nR1][nR1]1,n1nnnn1,Valid
+674,8,Piperidines (HS),[NR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCNCC1,Valid
+675,8,Tetrahydropyrans (HS),[OR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCOCC1,Valid
+676,8,Tetrahydrothiopyrans (HS),[SR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCSCC1,Valid
+677,9,Pyrans (HS),"[OR1]1[CR1]=[CR1][CR1]-,=[CR1]-,=[CR1]1",C1CC=COC1,Valid
+678,9,Thiopyrans (HS),"[SR1]1[CR1]=[CR1][CR1]-,=[CR1]-,=[CR1]1",C1CC=CSC1,Valid
+679,8,Pyridines (HS),[nR1]1[cR1][cR1][cR1][cR1][cR1]1,c1ccncc1,Valid
+680,8,Pyridazines (HS),[nR1]1[nR1][cR1][cR1][cR1][cR1]1,c1ccnnc1,Valid
+681,8,Pyrimidines (HS),[nR1]1[cR1][nR1][cR1][cR1][cR1]1,c1cncnc1,Valid
+682,8,Pyrazines (HS),[nR1]1[cR1][cR1][nR1][cR1][cR1]1,c1cnccn1,Valid
+683,8,Pentazines,[nR1]1[nR1][nR1][nR1][nR1][cR1]1,c1nnnnn1,Valid
+684,8,Hexazines,[nR1]1[nR1][nR1][nR1][nR1][nR1]1,n1nnnnn1,Valid
+685,8,Hexahydropentazines (HS),[NR1]1[NR1][NR1][NR1][NR1][CR1]1,C1NNNNN1,Valid
+686,8,Pentoxanes (HS),[OR1]1[OR1][OR1][OR1][OR1][CR1]1,C1OOOOO1,Valid
+687,8,Pentathianes (HS),[SR1]1[SR1][SR1][SR1][SR1][CR1]1,C1SSSSS1,Valid
+688,5,"Cumulated alkadienes (1,2-alkadienes)",[CX3]=[CX2]=[CX3],C=C=C,Valid
+689,5,Allyl fluorides,[CX3]=[CX3][CX4]F,C=CCF,Valid
+690,6,Allyl chlorides,[CX3]=[CX3][CX4]Cl,C=CCCl,Valid
+691,6,Allyl bromides,[CX3]=[CX3][CX4]Br,C=CCBr,Valid
+692,5,Allyl iodides,[CX3]=[CX3][CX4]I,C=CCI,Valid
+693,4,Vinyl fluorides,F[CX3]=[CX3],C=CF,Valid
+694,5,Vinyl chlorides,Cl[CX3]=[CX3],C=CCl,Valid
+695,5,Vinyl bromides,Br[CX3]=[CX3],C=CBr,Valid
+696,4,Vinyl iodides,I[CX3]=[CX3],C=CI,Valid
+697,4,Alkynyl fluorides,F[CX2]#[CX2],C#CF,Valid
+698,5,Alkynyl chlorides,Cl[CX2]#[CX2],C#CCl,Valid
+699,4,Alkynyl iodides,I[CX2]#[CX2],C#CI,Valid
+700,5,Alkynyl bromides,Br[CX2]#[CX2],C#CBr,Valid
+701,3,Dialkylthioethers,"[CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))][SX2][CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))]",CSC,Valid
+702,3,Alkylarylthioethers,"[CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))][SX2]c",CSc,Valid
+703,3,Diarylthioethers,c[SX2&!$([SX2r3])]c,cSc,Valid
+704,10,"1,2 – Diphenols",c([OH1])c([OH1]),[OH]cc[OH],Valid
+705,10,"1,2 – Dithiophenols",c([SH1])c([SH1]),[SH]cc[SH],Valid
+706,5,Alkynyl ethers,"[CX2]#[CX2][OX2][#6&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([OX2])=[OX1,SX1,NX2,C])]",COC#C,Valid
+707,5,Alkynyl thioethers,"[CX2]#[CX2][SX2][#6&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([OX2])=[OX1,SX1,NX2,C])]",CSC#C,Valid
+708,7,Aldehyde,[CX3H1](=O)[#6],C[CH]=O,Valid
+709,3,Formaldehyde,[CX3H2](=O),C=O,Valid
+710,7,Ketone,[C][C](=O)[C],CC(C)=O,Valid
+711,3,Nitrile,[C]#[N],C#N,Valid
+712,27,Naphthafurans,c1cccc2c1c3c(c5CNCOc25)cco3,C1NCc2c(c3ccccc3c3occc23)O1,Valid
+713,42,Anthrones,"[#6]2=,:[#6]3-,:[#6]4=,:[#6](-,:[#6]=,:[#6]-,:[#6]=,:[#6]4)-,:[#6](=O)-,:[#6]4=,:[#6]3-,:[#6](=,:[#6]-,:[#6]=,:[#6]4)[#7]-,:[#6]2=O",O=C1C=C2C3=C(C=CC=C3)C(=O)C3=C2C(=CC=C3)N1,Valid
+714,19,Indenones,"[#6R1]1-,:[#6R1](=[OX1])c2ccccc2-,:[#6]([NX3])=,:1",NC1=CC(=O)c2ccccc21,Valid
+715,17,Indolines,[CX4]1c2ccccc2[NX3]([CX4][CX4][CX4][NX3])[CX4]1,NCCCN1CCc2ccccc21,Valid
+716,14,Alkylimidazoles_B,[nv3X2]1cncc1[CX4][CX4][NH2],[NH2]CCc1cncn1,Valid
+717,10,Heterylimidazoles,[nv3X3]1c(-c[nv3X2])c[nv3X2]c1,nc-c1cncn1,Valid
+718,14,Diarylamines,c([nv3X2])(c)[NX3H1!R]c([nv3X2])(c),cc(n)[NH]c(c)n,Valid
+719,21,Heterylsulfides,"[SX2]-[#6R1]2=,:[#7R1]-,:[#6R1]=,:[#6R1]-,:[#7R2]3-,:[#6R1](=O)-,:[#7R1]-,:[#7R1]=,:[#6R2]23",O=C1NN=C2C(S)=NC=CN12,Valid
+720,21,Pyrimidinetriones,C1=C([OH1])[NX3][CX3](=[OX1])[NX3][CX3]1(=[OX1]),O=C1C=C([OH])NC(=O)N1,Valid
+721,16,Benzoxozinones,c1cccc2[NX3][CX4][CX3](=[OX1])[OX2]c12,O=C1CNc2ccccc2O1,Valid
+722,10,Alkylimidazole_C,nc[nv3X3Hr5]c[CX4]c[nv3X2],ncCc[nH]cn,Valid
+723,17,"A1, A2, A4-A12, B2, B3, B4, B6",[OH][CX3](=[OX1])c1ncccc1,O=C([OH])c1ccccn1,Valid
+724,18,B1,c1cccc2c1ccc([OH])n2,[OH]c1ccc2ccccc2n1,Valid
+725,18,"B7, B8, B9, B12",c1ccc([OH])c2c1cccn2,[OH]c1cccc2cccnc12,Valid
+726,18,B10,c1ccc([SH])c2c1cccn2,[SH]c1cccc2cccnc12,Valid
+727,23,B11,c1ccc([CX3](=[OX1])[OH])c2c1cccn2,O=C([OH])c1cccc2cccnc12,Valid
+728,26,C2,[NH2]c1nc([NH2])cc([OH])n1,[NH2]c1cc([OH])nc([NH2])n1,Valid
+729,18,"C3, C7, C8",[SH]c1nc([OH])ccn1,[OH]c1ccnc([SH])n1,Valid
+730,18,C4,[OH]c1nc([SH])ccn1,[OH]c1nccc([SH])n1,Valid
+731,26,C5,[SH]c1nc([CH3])cc([CH3])n1,[CH3]c1cc([CH3])nc([SH])n1,Valid
+732,18,C5*,[SH]c1nc([CX4])cc([CX4])n1,Cc1cc(C)nc([SH])n1,Valid
+733,25,"C6, C12",[OH]c1nc([OH])cc([CH3])n1,[CH3]c1cc([OH])nc([OH])n1,Valid
+734,21,"C6*, C12*",[OH]c1nc([OH])cc([CX4])n1,Cc1cc([OH])nc([OH])n1,Valid
+735,21,C9,[NH2]c1ncnc2c1nc[nH]2,[NH2]c1ncnc2[nH]cnc12,Valid
+736,18,C9*,[NH2]c1ncnc2c1nc[nX3]2,[NH2]c1ncnc2ncnc12,Valid
+737,16,"D1, D3, D4, D6-D11","O=[#6]1-,:[#6]([OH])=,:[#6]-,:[#8]-,:[#6]=,:[#6]-,:1",O=C1C=COC=C1[OH],Valid
+738,16,"D2, D5","S=[#6]1-,:[#6]([OH])=,:[#6]-,:[#8]-,:[#6]=,:[#6]-,:1",[OH]C1=COC=CC1=S,Valid
+739,16,D12,"O=[#6]1-,:[#8]-,:[#6]=,:[#6]-,:[#6]=,:[#6]([OH])-,:1",O=C1OC=CC=C1[OH],Valid
+740,16,"E1, E10","O=[#6]1-,:[#7]([OH])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1",O=C1C=CC=CN1[OH],Valid
+741,16,E2,"S=[#6]1-,:[#7]([OH])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1",[OH]N1C=CC=CC1=S,Valid
+742,22,"E3*, E4*, E5*","O=[#6]1-,:[#6]([OH])=,:[#6]([CX4])-,:[#7]([CX4])-,:[#6]=,:[#6]-,:1",CC1=C([OH])C(=O)C=CN1C,Valid
+743,16,"E6*, E8*","O=[#6]1-,:[#7X3]-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",O=C1NC=CC=C1[OH],Valid
+744,22,"E7*, E11*, E12*","S=[#6]1-,:[#6]([OH])=,:[#6]([CX4])-,:[#7]([CX4])-,:[#6]=,:[#6]-,:1",CC1=C([OH])C(=S)C=CN1C,Valid
+745,23,E9,"S=[#6]1-,:[#7]([CH3])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",[CH3]N1C=CC=C([OH])C1=S,Valid
+746,19,E9*,"S=[#6]1-,:[#7]([CX4])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",CN1C=CC=C([OH])C1=S,Valid
+747,21,"F1, F3-F12",[OH]c1ccccc1[CX3](=[OX1])[OH],O=C([OH])c1ccccc1[OH],Valid
+748,22,F2,[OH]c1ccccc1[CX3](=[OX1])[NH2],[NH2]C(=O)c1ccccc1[OH],Valid
+749,14,G1,[CX4][CX3](=[OX1])[NX3H1][OH],CC(=O)[NH][OH],Valid
+750,11,G1*,[CX4][CX3](=[OX1])[NX3][OH],CC(=O)N[OH],Valid
+751,19,G2,[nX3H]1cccc1C(=[OX1])[OH],O=C([OH])c1ccc[nH]1,Valid
+752,16,G2*,[nX3]1cccc1C(=[OX1])[OH],O=C([OH])c1cccn1,Valid
+753,24,G3,c1ccnc(c1)C[NX3H]Cc2ccccn2,C([NH]Cc1ccccn1)c1ccccn1,Valid
+754,21,G3*,c1ccnc(c1)C[NX3]Cc2ccccn2,C(NCc1ccccn1)c1ccccn1,Valid
+755,20,G4,C1C[NX3H1]CC[NX3H1]CC[NX3H1]1,C1C[NH]CC[NH]CC[NH]1,Valid
+756,11,G4*,C1C[NX3]CC[NX3]CC[NX3]1,C1CNCCNCCN1,Valid
+757,27,G5,"c1ccc2c(c1)-,:[#6](=O)-,:[#6]=,:[#6](-,:[#6]2=O)[OH]",O=C1C=C([OH])C(=O)c2ccccc21,Valid
+758,30,G6,c1cnc(cc1[CX4][OH])c2cc(ccn2)[CX4][OH],[OH]Cc1ccnc(c2cc(C[OH])ccn2)c1,Valid
+759,22,G7,c1cc2c(nc1)c3c(cccn3)cc2,c1cnc2c(c1)ccc1cccnc12,Valid
+760,16,G8,c1ccc(c(c1)[OH])[OH],[OH]c1ccccc1[OH],Valid
+761,18,"G11, G12","[OH][#6]1=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]1=[OX1]",O=C1C=CC=CC=C1[OH],Valid
+762,22,H1,c1ccc2c(c1)ccc(c2[OH])[OH],[OH]c1ccc2ccccc2c1[OH],Valid
+763,22,H2,c1ccc2cc(c(cc2c1)[OH])[OH],[OH]c1cc2ccccc2cc1[OH],Valid
+764,28,H3,c1cc(c(c(c1)[NH2])[OH])C(=[OX1])[OH],[NH2]c1cccc(C(=O)[OH])c1[OH],Valid
+765,27,H4,c1cc(c(c(c1)[OH])[OH])C(=[OX1])[OH],O=C([OH])c1cccc([OH])c1[OH],Valid
+766,25,H5,c1ccc(c(c1)c2nc3ccccc3o2)[OH],[OH]c1ccccc1c1nc2ccccc2o1,Valid
+767,25,H6,c1ccc(c(c1)c2nc3ccccc3s2)[OH],[OH]c1ccccc1c1nc2ccccc2s1,Valid
+768,29,H7,[CH3]c1ccc(cc1)[Sv6X4](=[OX1])(=[OX1])[NX3H2],[CH3]c1ccc(S([NH2])(=O)=O)cc1,Valid
+769,25,H7*,[CX4]c1ccc(cc1)[Sv6X4](=[OX1])(=[OX1])[NX3H2],Cc1ccc(S([NH2])(=O)=O)cc1,Valid
+770,13,H8*- H12*,C[CX3](=[OX1])[CX4][CX3](=[OX1])C,CC(=O)CC(C)=O,Valid
+771,4,Pt,[Pt],[Pt],Valid
+772,7,N-methylol derivatives,[OX2;H1][CH2][NX3],N[CH2]O,Valid
+773,9,"α,β unsaturated carbonyls",[CX3](=[OX1])[CX3H1]=[CX3],C=[CH]C=O,Valid
+774,34,Cyanothiopyrans,[NH2]C1=C(C#[NX1])[C!H0](-cc)C(C#[NX1])=C([NH2])S1,ccC1C(C#N)=C([NH2])SC([NH2])=C1C#N,Valid
+775,28,Cyanodithiine,"[#16X2]1-,:[#6X3]([CX2]#[NX1])=,:[#6X3]([CX2]#[NX1])-,:[#16X2]-,:[#6X3]([CX2]#[NX1])=,:[#6X3]1([CX2]#[NX1])",N#CC1=C(C#N)SC(C#N)=C(C#N)S1,Valid
+776,51,Cyanopyridinones,"[OX1]=[#6X3]1-,:[#6X3]=,:[#6X3]-,:[#6X3]([CX2]#[NX1])=,:[#6X3]2-,:[#7X3]([CX4][CX4]([OX2H1])[CX4][NX3H1]c5ccccc5)-,:[#6]3ccccc3-,:[#7X3]12",N#CC1=C2N(CC([OH])C[NH]c3ccccc3)C3ccccc3N2C(=O)C=C1,Valid
+777,46,Thienopyridinones,[SX2]1C(=C(C4=C1[NX3!H0]C(C(=[C!H0]4)C(=[OX1])[OX2H1])=[OX1])[NX3H2])C(=[OX1])[NX3!H0],NC(=O)C1=C([NH2])C2=C(NC(=O)C(C(=O)[OH])=C2)S1,Valid
+778,33,Pyranopyridinones,"[OX2]1[CX3]([NX3H2])=[CX3]([CX2]#[NX1])[CX4][#6X3]2[#6X3](=[OX1])-,:[#7X3H1]-,:[#6X3]=,:[#6X3]-,:[#6X3]12",N#CC1=C([NH2])OC2C=C[NH]C(=O)C2C1,Valid
+779,36,Indoloquinones,"[#6X3]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]2-,:[#6X3]1-,:[#6X3](=[OX1])-,:[#6X3]3-,:[nX3]4-,:[#6X3](-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]4)=,:[#6X3]-,:[#6X3]3-,:[#6X3]2=[OX1]",O=C1C2CC=CC=C2C(=O)C2C=C3C=CC=Cn3C21,Valid
+780,11,Thiopyrylium,c1[#16+]cccc1,c1cccc[S+]1,Valid
+781,32,Pyrimidinones_B,"[OX1]=[#6X3]1-,:[#6X3]2scc-,:[#6X3]2-,:[#7X3]3-,:[#6X3](=,:[#7X2]-,:[#7X2]=,:[#6X3]3[CX4])-,:[#7X3]1[CX4H3]",CC1=NN=C2N([CH3])C(=O)C3sccC3N12,Valid
+782,35,Oxadiazoles,o1nc([CX4])nc1[CX4H2][SX4](=[OX1])(=[OX1])[CX4H2][CX3](=[OX1])[NX3!H0],Cc1noc([CH2]S(=O)(=O)[CH2]C(N)=O)n1,Valid
+783,18,Cycloheptenones,"[#6]1-,:[#6]=,:[#6]-,:[#6X3](=[OX1])-,:[#6]([OX2H1])=,:[#6]-,:[#6]=,:1",O=C1C=CC=CC=C1[OH],Valid
+784,21,Thiazoles,[nX2]1[cX3](-[cX3])[sX2][cX3][cX3]1[CX3](=[OX1])[NX3H2],c-c1nc(C([NH2])=O)cs1,Valid
+785,32,Aminopyrimidines_A,c1[nX2]c[nX2][nX3]1[CX4][CX4][NX3]([CX4])-c2cc[nX2]c(-c3cc[nX2]cc3)[nX2]2,CN(CCn1cncn1)c1ccnc(-c2ccncc2)n1,Valid
+786,19,Aminopyrimidines_B,[NX3H2]c1ncnc2ncccc21,[NH2]c1ncnc2ncccc12,Valid
+787,1,Radical,[#16;X3v3+0],S,Valid
+788,4,5 - Alcohol,[OX2H1!$([OX2H1][CX4H3])!$([OX2H1]-c)!$([OX2H1][CX3]=[OX1])!$([OX2H1][CX4H2][CX4H2][OX2H1])!$([OX2H1][CX4H2][CX4H2][OX2H0!R])!$([OX2H1][CX4H2][CX4H1][OX2H0!R])!$([OX2H1][CX4H1][CX4H2][OX2H0!R])],[OH],Valid
+789,9,6 - Methanol,[CX4H3][OX2H1],[CH3][OH],Valid
+790,1,7 - Water,[OX2H2],O,Valid
+791,7,10 - Aldehyde,[CX3H1]([#6])=[OX1],C[CH]=O,Valid
+792,8,12 - Formate group,[CX3H1](=[OX1])[OX2][#6],CO[CH]=O,Valid
+793,13,24 - CCl4,[CX4]([Cl])([Cl])([Cl])[Cl],ClC(Cl)(Cl)Cl,Valid
+794,5,28 - Carbon disulphide,[SX1]=[CX2]=[SX1],S=C=S,Valid
+795,15,30 - Furfural,"[OX2]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]([CX3H1]=[OX1])-,:1",O=[CH]C1=CC=CO1,Valid
+796,18,31 - Ethanediol,[OX2H1][CX4H2][CX4H2][OX2H1],[OH][CH2][CH2][OH],Valid
+797,1,32 - Iodo compounds,[I],I,Valid
+798,2,33 - Bromo compounds,[Br!$([Br][cR])],Br,Valid
+799,15,35 - Dimethylsulphoxide,[CX4H3][Sv4X3](=[OX1])[CX4H3],[CH3]S([CH3])=O,Valid
+800,9,36 - Acrylonitrile,[CX3H2]=[CX3H1][CX2]#[NX1],C=[CH]C#N,Valid
+801,5,"37 - Cl, double bonded carbon",[Cl][CX3]=[CX3],C=CCl,Valid
+802,8,41 - Acrylate,[#6!$([CX4H3])!$([CX4H2])][CX3](=[OX1])[OX2][#6],COC(C)=O,Valid
+803,26,44 - Methylpyrrolidone,[CX4H2]1[NX3]([CX4H3])[CX3](=[OX1])[CX4H2][CX4H2]1,[CH3]N1[CH2][CH2][CH2]C1=O,Valid
+804,27,49 - Morpholine,[OX2]1[CX4H2][CX4H2][NX3H1][CX4H2][CX4H2]1,[CH2]1[CH2]O[CH2][CH2][NH]1,Valid
+805,7,54 - Anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+806,6,5 - CH2=CH (2 - Olefin group),[CX3H2]=[CX3H1],[CH]=C,Valid
+807,9,6 - CH=CH (2 - Olefin group),[CX3H1]=[CX3H1],[CH]=[CH],Valid
+808,3,7 - CH2=C (2 - Olefin group),[CX3H2]=[CX3H0],C=C,Valid
+809,6,8 - CH=C (2 - Olefin group),[CX3H1]=[CX3H0],[CH]=C,Valid
+810,3,9 - C=C (2 - Olefin group),[CX3H0]=[CX3H0],C=C,Valid
+811,5,14 - ACCH (4 - Aromatic carbon-alkane),[cR]-[CX4H1],[CH]c,Valid
+812,4,15 - OH (5 - Alcohol),[OX2H1!$([OX2H1][CX4H3])!$([OX2H1]-c)!$([OX2H1][CX3]=[OX1])!$([OX2H1][CX4H2][CX4H2][OX2H1])!$([OX2H1][CX4H2][CX4H2][OX2H0!R])!$([OX2H1][CX4H2][CX4H1][OX2H0!R])!$([OX2H1][CX4H1][CX4H2][OX2H0!R])],[OH],Valid
+813,9,16 - CH3OH (6 - Metanol),[CX4H3][OX2H1],[CH3][OH],Valid
+814,1,17 - H2O (7 - Water),[OX2H2],O,Valid
+815,11,19 - CH3CO (9 - Сarbonyl),[CX4H3][CX3](=[OX1])[#6],CC([CH3])=O,Valid
+816,11,20 - CH2CO (9 - Сarbonyl),[CX4H2][CX3H0](=[OX1])[#6],CC([CH2])=O,Valid
+817,7,21 - CHO (10 - Aldehyde),[CX3H1]([#6])=[OX1],C[CH]=O,Valid
+818,12,22 - CH3COO (11 - Acetate group),[CX4H3][CX3](=[OX1])[OX2][#6],COC([CH3])=O,Valid
+819,12,23 - CH2COO (11 - Acetate group),[CX4H2][CX3](=[OX1])[OX2][#6],COC([CH2])=O,Valid
+820,8,24 - HCOO (12 - Formate group),[CX3H1](=[OX1])[OX2][#6],CO[CH]=O,Valid
+821,7,25 - CH3O (13 - Ether),"[CX4H3][OX2!R!$([OX2][CX3]=[OX1,SX1,NX2])!$([OX2][CX4H2][CX4H2][OX2H1])!$([OX2][CX4H1][CX4H2][OX2H1])!$([OX2][CX4H2][CX4H1][OX2H1])][#6]",CO[CH3],Valid
+822,7,26 - CH2O (13 - Ether),"[CX4H2][OX2!R!$([OX2][CX4H2][CX4H2][OX2H1])!$([OX2]([CX4H2])[CX4H1][CX4H2][OX2H1])!$([OX2][CX4H2][CX4H1][OX2H1])!$([OX2][CX3]=[OX1,SX1,NX2])!$([OX2]([CX4H2])[CX4H3])][#6]",CO[CH2],Valid
+823,10,29 - CH3NH2 (14 - Primary amine),[CX4H3][NX3H2],[CH3][NH2],Valid
+824,10,30 - CH2NH2 (14 - Primary amine),[CX4H2][NX3H2],[CH2][NH2],Valid
+825,9,31 - CHNH2 (14 - Primary amine),[CX4H1][NX3H2],[CH][NH2],Valid
+826,10,32 - CH3NH (15 - Secondary amine group),[CX4H3][NX3H1!$([NX3H1]([CX4H3])[CX3]=[OX1])][#6],C[NH][CH3],Valid
+827,10,33 - CH2NH (15 - Secondary amine group),[CX4H2][NX3H1!$([NX3H1]1[CX4H2][CX4H2][OX2][CX4H2][CX4H2]1)!$([NX3H1]([CX4H2])[CX3]=[OX1])!$([NX3H1]([CX4H3])[CX4H2])][#6],C[NH][CH2],Valid
+828,9,34 - CHNH (15 - Secondary amine group),[CX4H1][NX3H1!$([NX3H1][CX4H3])!$([NX3H1][CX4H2])][#6],C[NH][CH],Valid
+829,10,35 - CH3N (16 - Tertiary amine),"[CX4H3][NX3!$([NX3]([CX4H3])([CH3,CH2])[CX3]=[OX1])]([#6])[#6]",CN(C)[CH3],Valid
+830,10,36 - CH2N (16 - Tertiary amine),"[CX4H2][NX3!$([NX3]([CX4H2])([CH3,CH2])[CX3]=[OX1])!$([NX3][CX4H3])]([#6])[#6]",CN(C)[CH2],Valid
+831,23,38 - C5H5N (18 - Pyridine),[cH1]1[nX2][cH1][cH1][cH1][cH1]1,[cH]1[cH][cH]n[cH][cH]1,Valid
+832,8,41 - CH3CN (19 - CCN),[CX4H3][CX2]#[NX1],[CH3]C#N,Valid
+833,8,42 - CH2CN (19 - CCN),[CX4H2][CX2]#[NX1],[CH2]C#N,Valid
+834,7,43 - COOH (20 - COOH),[CX3H0](=[OX1])[OX2H1],O=C[OH],Valid
+835,10,44 - HCOOH (20 - COOH),[CX3H1](=[OX1])[OX2H1],O=[CH][OH],Valid
+836,7,45 - CH2Cl (21 - CCl),[CX4H2!$([CX4H2](Cl)Cl)]Cl,[CH2]Cl,Valid
+837,9,48 - CH2Cl2 (22 - CCl2),[CX4H2]([Cl])[Cl],Cl[CH2]Cl,Valid
+838,12,51 - CHCl3 (23 - CCl3),[CX4H1]([Cl])([Cl])[Cl],Cl[CH](Cl)Cl,Valid
+839,13,53 - CCl4 (24 - CCl4),[CX4]([Cl])([Cl])([Cl])[Cl],ClC(Cl)(Cl)Cl,Valid
+840,5,59 - CS2 (28 - Carbon disulphide),[SX1]=[CX2]=[SX1],S=C=S,Valid
+841,9,60 - CH3SH (29 - CH3SH),[CX4H3][SX2H1],[CH3][SH],Valid
+842,9,61 - CH2SH (29 - CH3SH),[CX4H2][SX2H1],[CH2][SH],Valid
+843,15,62 - Furfural (30 - Furfural ),"[OX2]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]([CX3H1]=[OX1])-,:1",O=[CH]C1=CC=CO1,Valid
+844,18,63 - DOH (31 - Ethanediol),[OX2H1][CX4H2][CX4H2][OX2H1],[OH][CH2][CH2][OH],Valid
+845,1,64 - I (32 - Iodo compounds),[I],I,Valid
+846,2,65 - Br (33 - Bromo compounds),[Br!$([Br][cR])],Br,Valid
+847,3,66 - CH#C (34 - Carbon triple bond),[CX2H1]#[CX2H0],C#C,Valid
+848,3,67 - C#C (34 - Carbon triple bond),[CX2H0]#[CX2H0],C#C,Valid
+849,15,68 - DMSO (35 - Dimethylsulphoxide),[CX4H3][Sv4X3](=[OX1])[CX4H3],[CH3]S([CH3])=O,Valid
+850,9,69 - ACRY (36 - Acrylonitrile),[CX3H2]=[CX3H1][CX2]#[NX1],C=[CH]C#N,Valid
+851,5,"70 - Cl-C=C (37 - Cl, double bonded carbon )",[Cl][CX3]=[CX3],C=CCl,Valid
+852,19,72 - DMF (39 - Dimethylformamide),[CX3H1](=[OX1])[NX3]([CX4H3])[CX4H3],[CH3]N([CH3])[CH]=O,Valid
+853,19,73 - HCON(CH2)2 (39 - Dimethylformamide),[CX3H1](=[OX1])[NX3]([CX4H2])[CX4H2],[CH2]N([CH2])[CH]=O,Valid
+854,8,77 - COO (41 - Acrylate),[#6!$([CX4H3])!$([CX4H2])][CX3](=[OX1])[OX2][#6],COC(C)=O,Valid
+855,6,78 - SiH3 (42 - SiH2),[SiX4H3],[SiH3],Valid
+856,7,82 - SiH2O (43 - SiO),[SiX4H2][OX2],O[SiH2],Valid
+857,6,83 - SiHO (43 - SiO),[SiX4H1][OX2],O[SiH],Valid
+858,5,84 - SiO (43 - SiO),[SiX4H0][OX2],O[Si],Valid
+859,26,85 - NMP (44 - Methylpyrrolidone),[CX4H2]1[NX3]([CX4H3])[CX3](=[OX1])[CX4H2][CX4H2]1,[CH3]N1[CH2][CH2][CH2]C1=O,Valid
+860,12,86 - CCl3F (45 - CClF),[CX4]([Cl])([Cl])([Cl])[F],FC(Cl)(Cl)Cl,Valid
+861,11,88 - HCCl2F (45 - CClF),[CX4H1]([Cl])([Cl])F,F[CH](Cl)Cl,Valid
+862,10,91 - HCClF2 (45 - CClF),[CX4H1](Cl)(F)F,F[CH](F)Cl,Valid
+863,10,92 - CClF3 (45 - CClF),[CX4](Cl)(F)(F)F,FC(F)(F)Cl,Valid
+864,11,93 - CCl2F2 (45 - CClF),[CX4](Cl)(Cl)(F)F,FC(F)(Cl)Cl,Valid
+865,8,94 - CONH2 (46 - CON),[CX3](=[OX1])[NX3H2],[NH2]C=O,Valid
+866,12,95 - CONHCH3 (46 - CON),[CX3](=[OX1])[NX3H1][CX4H3],[CH3][NH]C=O,Valid
+867,12,96 - CONHCH2 (46 - CON),[CX3](=[OX1])[NX3H1][CX4H2],[CH2][NH]C=O,Valid
+868,16,97 - CON(CH3)2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H3])[CX4H3],[CH3]N([CH3])C=O,Valid
+869,16,98 - CONCH3CH2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H3])[CX4H2],[CH2]N([CH3])C=O,Valid
+870,16,99 - CON(CH2)2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H2])[CX4H2],[CH2]N([CH2])C=O,Valid
+871,15,100 - C2H5O2 (47 - OCCOH),[OX2H0!R][CX4H2][CX4H2][OX2H1],O[CH2][CH2][OH],Valid
+872,27,105 - MORPH (49 - Morpholine),[OX2]1[CX4H2][CX4H2][NX3H1][CX4H2][CX4H2]1,[CH2]1[CH2]O[CH2][CH2][NH]1,Valid
+873,21,106 - C4H4S (50 - Thiophene),"[#6X3H1]1-,:[#16X2]-,:[#6X3H1]=,:[#6X3H1]-,:[#6X3H1]=,:1",[CH]1=[CH]S[CH]=[CH]1,Valid
+874,19,110 - CH2SuCH2 (52 - Sulphones),[CX4H2][Sv6X4](=[OX1])(=[OX1])[CX4H2],[CH2]S([CH2])(=O)=O,Valid
+875,18,111 - CH2SuCH (52 - Sulphones),[CX4H2][Sv6X4](=[OX1])(=[OX1])[CX4H1],[CH]S([CH2])(=O)=O,Valid
+876,13,112 - CH2OCH2 (53 - Oxides),[CX4H2]1[OX2][CX4H2]1,[CH2]1[CH2]O1,Valid
+877,12,113 - CH2OCH (53 - Oxides),[CX4H2]1[OX2][CX4H1]1,[CH]1[CH2]O1,Valid
+878,9,114 - CH2OC (53 - Oxides),[CX4H2]1[OX2][CX4H0]1,C1[CH2]O1,Valid
+879,11,115 - CHOCH (53 - Oxides),[CX4H1]1[OX2][CX4H1]1,[CH]1[CH]O1,Valid
+880,8,116 - CHOC (53 - Oxides),[CX4H1]1[OX2][CX4H0]1,C1[CH]O1,Valid
+881,5,117 - COC (53 - Oxides),[CX4H0]1[OX2][CX4H0]1,C1CO1,Valid
+882,7,118 - O=COC=O (54 - Anhydrides),[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+883,10,phosphoryl,[PX4H0](=O)([OH0])([OH0])[OH0],OP(O)(O)=O,Valid
+884,11,O-(methylaminocarbonyl)oxime,[CX4]NC(=O)ON=C,CNC(=O)ON=C,Valid
+885,35,4-Hydroxycoumarin,[OH1]C1=CC(=O)Oc2[cH][cH][cH][cH]c12,O=C1C=C([OH])c2[cH][cH][cH][cH]c2O1,Valid
+886,11,1-carboximidoylpiperazine,[NR1X3]1[CX4R1][CX4R1][NX3R1]([CX3]=[NX2])[CX4R1][CX4R1]1,N=CN1CCNCC1,Valid
+887,18,phenylpiperazine,[NR1X3]1[CX4R1][CX4R1][NX3R1](c2ccccc2)[CX4R1][CX4R1]1,C1CN(c2ccccc2)CCN1,Valid
+888,14,R3 - Carbazides,O=CN=[N+]=[N-],[N-]=[N+]=NC=O,Valid
+889,7,R6 - Acid anhydrides,C(=O)OC(=O),O=COC=O,Valid
+890,2,R7 - Peroxides,OO,OO,Valid
+891,25,R8 - Pentafluorophenyl esters,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F,Valid
+892,21,R9 - Paranitrophenyl esters,C(=O)Oc1ccc(N(=O)=O)cc1,O=COc1ccc(N(=O)=O)cc1,Valid
+893,7,R10 - Esters of HOBT (Hydroxybenzotriazole),C(=O)Onnn,nnnOC=O,Valid
+894,18,R12 - Triflates,OS(=O)(=O)C(F)(F)F,OS(=O)(=O)C(F)(F)F,Valid
+895,7,R13 - Lawesson's reagent and derivatives,P(=S)(S)S,SP(S)=S,Valid
+896,10,R14 - Phosphoramides,NP(=O)(N)N,NP(N)(N)=O,Valid
+897,12,R15 - Aromatic azides,cN=[N+]=[N-],cN=[N+]=[N-],Valid
+898,5,R17 - Acylhydrazide,[N;R0][N;R0]C(=O),NNC=O,Valid
+899,3,R19 - Phosphoranes,C=P,C=P,Valid
+900,8,R20 - Chloramidines,[Cl]C([C&R0])=N,CC(=N)Cl,Valid
+901,3,R21 - Nitroso,[N&D2](=O),N=O,Valid
+902,5,R23 - Carbodiumide,N=C=N,N=C=N,Valid
+903,10,R24 - Isonitrile,[N+]#[C-],[C-]#[NH+],Valid
+904,13,R25 - Triacyloximes,C(=O)N(C(=O))OC(=O),O=CON(C=O)C=O,Valid
+905,8,R26 - Cyanohydrins,N#CC[OH],N#CC[OH],Valid
+906,6,R27 - Acyl cyanides,N#CC(=O),N#CC=O,Valid
+907,10,R28 - Sulfonyl cyanides,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+908,16,R29 - Cyanophosphonates,P(OCC)(OCC)(=O)C#N,CCOP(=O)(C#N)OCC,Valid
+909,6,R30 - Azocyanamides,[N;R0]=[N;R0]C#N,N#CN=N,Valid
+910,7,R31 - Azoalkanals,[N;R0]=[N;R0]CC=O,N=NCC=O,Valid
+911,7,I1 - Aliphatic methylene chains 7 or more long,[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0],CCCCCCC,Valid
+912,7,I3 - Crown ethers,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],OCCOCCO,Valid
+913,2,I4 - Disulphides,SS,SS,Valid
+914,4,I5 - Thiols,[SH],[SH],Valid
+915,17,"I7 - 2,4,5 trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH],Valid
+916,18,"I8 - 2,3,4 trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH],Valid
+917,9,I9 - Hydrazothiourea,N=NC(=S)N,NC(=S)N=N,Valid
+918,4,I10 - Thiocyanate,SC#N,N#CS,Valid
+919,6,I11 - Benzylic quaternary Nitrogen,cC[N+],cC[N+],Valid
+920,9,I13 - Cyanamides,N[CH2]C#N,N[CH2]C#N,Valid
+921,8,I14 - Four membered lactones,C1(=O)OCC1,O=C1CCO1,Valid
+922,19,I15 - Di and Triphosphates,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH],Valid
+923,8,I16 - Betalactams,N1CCC1=O,O=C1CCN1,Valid
+924,16,N1 - Quinones,O=C1[#6]~[#6]C(=O)[#6]~[#6]1,O=C1C~CC(=O)C~C1,Valid
+925,12,N2 - Polyenes,C=CC=CC=CC=C,C=CC=CC=CC=C,Valid
+926,25,N3 - Saponin derivatives,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1,Valid
+927,15,N4 - Cytochalasin derivatives,O=C1NCC2CCCCC21,O=C1NCC2CCCCC21,Valid
+928,14,N5 - Cycloheximide derivatives,O=C1CCCC(N1)=O,O=C1CCCC(=O)N1,Valid
+929,17,N6 - Monensin derivatives,O1CCCCC1C2CCCO2,C1CCC(C2CCCO2)OC1,Valid
+930,55,N7 - Cyanidin derivatives,[OH]c1cc([OH])cc2[O+]=C(C([OH])=Cc21)c3cc([OH])c([OH])cc3,[OH]C1=Cc2c([OH])cc([OH])cc2[O+]=C1c1ccc([OH])c([OH])c1,Valid
+931,14,N8 - Squalestatin derivatives,C12OCCC(O1)CC2,C1CC2CCC(O1)O2,Valid
+932,13,A4,[OH1]C1=NC=NO1,[OH]C1=NC=NO1,Valid
+933,13,A5,[NH1]1C=NOS1=O,O=S1[NH]C=NO1,Valid
+934,20,A6,[OH1]C1=NC(=O)CC1=O,O=C1CC(=O)C([OH])=N1,Valid
+935,17,A7,[OH1]C1NC(=O)C(=O)C1,O=C1CC([OH])NC1=O,Valid
+936,12,A8,[nH1]1ncoc1=O,O=c1[nH]nco1,Valid
+937,13,A9,[OH1]C1=NN=CO1,[OH]C1=NN=CO1,Valid
+938,15,A10,[nH1]1[nH]cnc1=O,O=c1nc[nH][nH]1,Valid
+939,16,A11,[OH1]C1=N[NH1]C=N1,[OH]C1=N[NH]C=N1,Valid
+940,13,A12,[OH1]C1=NOC=C1,[OH]C1=NOC=C1,Valid
+941,12,A13,[nH1]1occc1=O,O=c1cco[nH]1,Valid
+942,11,A14,[OH1]c1oncc1,[OH]c1ccno1,Valid
+943,12,A15,[nH1]1ccc(=O)o1,O=c1cc[nH]o1,Valid
+944,7,A16 - tetrazole,[nH1]nnn,nnn[nH],Valid
+945,7,A17,[nH1](n)nn,nn[nH]n,Valid
+946,16,A18,[OH1]C1=NC(=O)NO1,O=C1NOC([OH])=N1,Valid
+947,16,A19,[OH1]C1=NC(=O)ON1,O=C1N=C([OH])NO1,Valid
+948,18,A20,[nH1]1cnnc1C(F)(F)F,FC(F)(F)c1nnc[nH]1,Valid
+949,18,A21,[nH1]1cnc(n1)C(F)(F)F,FC(F)(F)c1nc[nH]n1,Valid
+950,16,A22,[nH1]1C(=O)CC(=O)O1,O=C1CC(=O)O[nH]1,Valid
+951,16,A23,[OH1]C1=CC(=O)NO1,O=C1C=C([OH])ON1,Valid
+952,16,A24,[OH1]C1=CC(=O)ON1,O=C1C=C([OH])NO1,Valid
+953,26,A25 - benzosulphimide,[NH1]1C(=O)c2ccccc2S1(=O)=O,O=C1[NH]S(=O)(=O)c2ccccc21,Valid
+954,26,A26,[OH1]C1=NS(=O)(=O)c2ccccc21,O=S1(=O)N=C([OH])c2ccccc21,Valid
+955,22,A27,[OH1]C1=NC(=O)c2ccccc21,O=C1N=C([OH])c2ccccc21,Valid
+956,16,A28,[OH1]C1=COC=CC1=O,O=C1C=COC=C1[OH],Valid
+957,13,A29,[OH1]C1=NSN=C1,[OH]C1=NSN=C1,Valid
+958,8,A30 - hyroxamic acid,[OH1]NC(=O),O=CN[OH],Valid
+959,21,A31 - trifluoromethyl sulphonamide,[NH]S(=O)(=O)C(F)(F)F,[NH]S(=O)(=O)C(F)(F)F,Valid
+960,12,A32 - aryl sulphonamide,[NH](c)S(=O)=O,c[NH]S(=O)=O,Valid
+961,6,B1 - primary amine,[NH2][CX4],C[NH2],Valid
+962,6,B2 - secondary amine,[NH]([CX4])[CX4],C[NH]C,Valid
+963,6,B3 - tertiary amine,[NX3]([CX4])([CX4])[CX4],CN(C)C,Valid
+964,8,B7,[nH0;!$(n-C);!$(n(:c)(:c):a)]1ccccc1,c1ccncc1,Valid
+965,7,E4EXC,C(=O)[OH1],O=C[OH],Valid
+966,7,E5EXC,C(=O)[SH1],O=C[SH],Valid
+967,5,E9EXC,P[OH1],[OH]P,Valid
+968,9,E11,c(=O)(~c)~c,c~c(~c)=O,Valid
+969,7,E13 - imides,C(=O)-N-C=O,O=CNC=O,Valid
+970,6,N1 - pimary amines,[NX3H2][CX4],C[NH2],Valid
+971,6,N2 - secondary amines,[NX3H]([CX4])[CX4],C[NH]C,Valid
+972,7,N7EXC,[OH1]C=C,C=C[OH],Valid
+973,4,Acyclic C=C-O,C=[C!r]O,C=CO,Valid
+974,6,Acyl cyanide,N#CC(=O),N#CC=O,Valid
+975,9,Acyl hydrazine,C(=O)N[NH2],[NH2]NC=O,Valid
+976,13,Aniline,c1cc([NH2])ccc1,[NH2]c1ccccc1,Valid
+977,33,Azepane,[CH2R1]1N[CH2R1][CH2R1][CH2R1][CH2R1][CH2R1]1,[CH2]1[CH2][CH2][CH2]N[CH2][CH2]1,Valid
+978,11,Azido group,N=[N+]=[N-],[N-]=[N+]=N,Valid
+979,3,Azo group,N=N,N=N,Valid
+980,38,Azocane,[CH2R1]1N[CH2R1][CH2R1][CH2R1][CH2R1][CH2R1][CH2R1]1,[CH2]1[CH2][CH2][CH2]N[CH2][CH2][CH2]1,Valid
+981,14,Biotin analogue,C12C(NC(N1)=O)CSC2,O=C1NC2CSCC2N1,Valid
+982,6,Conjugated nitrile group,C=[C!r]C#N,C=CC#N,Valid
+983,16,Cumarine,c1ccc2c(c1)ccc(=O)o2,O=c1ccc2ccccc2o1,Valid
+984,9,Cyanamide,N[CH2]C#N,N[CH2]C#N,Valid
+985,8,Cyanohydrins,N#CC[OH],N#CC[OH],Valid
+986,9,Cycloheptane (1),[CR1]1[CR1][CR1][CR1][CR1][CR1][CR1]1,C1CCCCCC1,Valid
+987,9,Cycloheptane (2),[CR1]1[CR1][CR1]cc[CR1][CR1]1,C1CCccCC1,Valid
+988,10,Cyclooctane (1),[CR1]1[CR1][CR1][CR1][CR1][CR1][CR1][CR1]1,C1CCCCCCC1,Valid
+989,10,Cyclooctane,[CR1]1[CR1][CR1]cc[CR1][CR1][CR1]1,C1CCCccCC1,Valid
+990,3,Diazo group,[N!R]=[N!R],N=N,Valid
+991,2,Disulphide,SS,SS,Valid
+992,2,Enamine,[CX3R0][NX3R0],CN,Valid
+993,7,Ester of HOBT,C(=O)Onnn,nnnOC=O,Valid
+994,8,Four member lactones,C1(=O)OCC1,O=C1CCO1,Valid
+995,13,Hydantoin,C1NC(=O)NC(=O)1,O=C1CNC(=O)N1,Valid
+996,8,Hydroxamic acid,C(=O)N[OH],O=CN[OH],Valid
+997,3,Imine,C=[N!R],C=N,Valid
+998,5,Ketene,C=C=O,C=C=O,Valid
+999,10,"Methylidene-1,3-dithiole",S1C=CSC1=S,S=C1SC=CS1,Valid
+1000,11,Michael acceptor (4),C=C(C=O)C=O,C=C(C=O)C=O,Valid
+1001,14,"N-acyl-2-amino-5-mercapto-1,3,4-thiadiazole",s1c(S)nnc1NC=O,O=CNc1nnc(S)s1,Valid
+1002,5,N-hydroxylpyridine,n[OH],n[OH],Valid
+1003,4,N-nitroso,[#7]-N=O,NN=O,Valid
+1004,10,Perfluorinated chain,[CX4](F)(F)[CX4](F)F,FC(F)C(F)F,Valid
+1005,2,Peroxide,OO,OO,Valid
+1006,15,Phenol ester,c1ccccc1OC(=O)[#6],CC(=O)Oc1ccccc1,Valid
+1007,15,Phenyl carbonate,c1ccccc1OC(=O)O,OC(=O)Oc1ccccc1,Valid
+1008,1,Phosphor,P,P,Valid
+1009,6,Polyene,[CR0]=[CR0][CR0]=[CR0],C=CC=C,Valid
+1010,25,Saponine derivative,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1,Valid
+1011,21,Stilbene,c1ccccc1C=Cc2ccccc2,C(=Cc1ccccc1)c1ccccc1,Valid
+1012,10,Sulfonyl cyanide,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+1013,2,Sulfur oxygen single bond,[SX2]O,OS,Valid
+1014,14,Sulphate,OS(=O)(=O)[O-],OS(=O)(=O)[O-],Valid
+1015,2,Sulphur nitrogen single bond,[SX2H0][N],NS,Valid
+1016,15,Thiobenzothiazole (1),c12ccccc1(SC(S)=N2),SC1=Nc2ccccc2S1,Valid
+1017,15,Thiobenzothiazole (2),c12ccccc1(SC(=S)N2),S=C1Nc2ccccc2S1,Valid
+1018,5,Thiol (1),[S-],[SH-],Valid
+1019,4,Thiol (2),[SH],[SH],Valid
+1020,18,Triflate,OS(=O)(=O)C(F)(F)F,OS(=O)(=O)C(F)(F)F,Valid
+1021,3,Triple bond,C#C,C#C,Valid
+1022,5,Deuterium,[2H],[2HH],Valid
+1023,7,C13,[13#6],[13CH4],Valid
+1024,10,2-Chloropyridine,n1c(cccc1)Cl,Clc1ccccn1,Valid
+1025,23,Poly ethers,O[CH2][CH2]O-!@[CH2][CH2]O,O[CH2][CH2]O[CH2][CH2]O,Valid
+1026,2,"Acyclic N-,=N and not N bound to carbonyl or sulfone","[N;!$(N-[C,S]=*)]-,=;!@[N;!$(N-[C,S]=*)]",NN,Valid
+1027,3,Acyclic N-C-N,N-!@[CX4]-!@N,NCN,Valid
+1028,6,"1,2-Dicarbonyl not in ring",O=[CX3]-!@[CX3]=O,O=CC=O,Valid
+1029,27,"Carbamate, t-BOC protected",NC(OC([CH3])([CH3])[CH3])=O,[CH3]C([CH3])([CH3])OC(N)=O,Valid
+1030,20,"Carbamate, Cbz protected",NC(O[CH2]c1ccccc1)=O,NC(=O)O[CH2]c1ccccc1,Valid
+1031,7,Carbamate include di-substitued N,OC(=O)-!@[NX3],NC(O)=O,Valid
+1032,9,N:C-SCH2 groups,[ND1]=C-!@[SX2]-[CH2D2],[CH2]SC=N,Valid
+1033,7,26,N-C(=S)-N,NC(N)=S,Valid
+1034,4,Thio cyanates,S-C#N,N#CS,Valid
+1035,11,Aliphatic ketone not ring and not di-carbonyl,[C;!$(C=*)][C!R](=O)[CH2D2],CC([CH2])=O,Valid
+1036,12,"Aliphatic ester, not lactones",C[C!R](=O)[O!R][CH2D2],CC(=O)O[CH2],Valid
+1037,30,"Long aliphatic chain, 6+",[CH2][CH2][CH2]-!@[CH2][CH2][CH2],[CH2][CH2][CH2][CH2][CH2][CH2],Valid
+1038,3,Acyclic C=N-H,[NH1X2]=[C!R;!$(C(-N)(=[NH1])-N)],C=N,Valid
+1039,2,Acyclic no not nitro,O-!@[N;!$(N(=O)=O);!$([N+](=O)[O-])],NO,Valid
+1040,2,42,S-S,SS,Valid
+1041,3,43,O~O,O~O,Valid
+1042,18,Adamantyl,C12CC3CC(C1)CC(C2)C3,C1C2CC3CC1CC(C2)C3,Valid
+1043,7,Too many cyano groups (>1),C#N.C#N,C#N.C#N,Valid
+1044,15,Too many COOH groups (>1),[CX3](=O)[OH1].[CX3](=O)[OH1],O=C[OH].O=C[OH],Valid
+1045,12,Amino acid,[NH2][CX4]C(=O)O,[NH2]CC(O)=O,Valid
+1046,4,Chlorates,Cl~O,O~Cl,Valid
+1047,5,Filter11_nitrosamin,[NR0]~[NX2]~[OX1],N~N~O,Valid
+1048,6,Filter16_trialkyl_phosphin,[PX3]([#6])([#6])[#6],CP(C)C,Valid
+1049,2,Filter20_hydrazine,[Nv3X3][Nv3X3!H0],NN,Valid
+1050,8,Filter21_cyanhydrin,[NX1]#C[CX4][OH],N#CC[OH],Valid
+1051,14,Filter23_ortho_quinone,C1(C=CC=CC1=O)=O,O=C1C=CC=CC1=O,Valid
+1052,50,Filter33_C10_alkyl,[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2],[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3],Valid
+1053,2,Filter35_PP_bond,P-P,PP,Valid
+1054,3,Filter36_SS_double_bond,S=S,S=S,Valid
+1055,8,Filter37_silicate,[Si]~O,O~[SiH4],Valid
+1056,6,Filter43_michael_acceptor_sp1,C#CC=O,C#CC=O,Valid
+1057,6,Filter51_PN3,N[PX3](N)N,NP(N)N,Valid
+1058,16,Filter53_para_quinones,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1,Valid
+1059,2,Filter56_SS_bond,S-S,SS,Valid
+1060,15,Filter57_polyphenol1,Oc1cc(O)cc(O)c1,Oc1cc(O)cc(O)c1,Valid
+1061,15,Filter58_polyphenol2,Oc1c(O)cc(O)cc1,Oc1ccc(O)c(O)c1,Valid
+1062,3,Filter59_phoshorous_ylide,C=P,C=P,Valid
+1063,3,Filter60_Acyclic_N-S,N!@[SX2],N~S,Valid
+1064,24,Filter66_C4_perfluoralkyl,C(F)(F)C(F)(F)C(F)(F)C(F)(F),FC(F)C(F)(F)C(F)(F)C(F)F,Valid
+1065,14,Filter72_hydrated_di_ketone,C(=O)C([OH])[OH],O=CC([OH])[OH],Valid
+1066,7,Filter73_thio_ketone,CC(=S)C,CC(C)=S,Valid
+1067,7,Filter76_S_ester,CC(=S)O,CC(O)=S,Valid
+1068,20,Filter79_maleimide,[CH]1C(=O)NC(=O)[CH]=1,O=C1[CH]=[CH]C(=O)N1,Valid
+1069,4,Filter86_cyanamide,N#C[#7!$(N(C#N)=C(N)NC)],NC#N,Valid
+1070,3,Filter90_N_double_bond_S,N=!@S,N=S,Valid
+1071,12,Filter93_acetyl_urea,C(=O)!@N!@C(=O)[#7],NC(=O)~N~C=O,Valid
+1072,7,Anhydride,C(=O)OC(=O),O=COC=O,Valid
+1073,26,p-Nitrophenyl ester,C(=O)Oc1ccc([N+]([O-])=O)cc1,O=COc1ccc([N+](=O)[O-])cc1,Valid
+1074,7,HOBT ester,C(=O)Onnn,nnnOC=O,Valid
+1075,12,Aromatic azide,cN=[N+]=[N-],cN=[N+]=[N-],Valid
+1076,6,Azocyanamide,[N;R0]=[N;R0]C#N,N#CN=N,Valid
+1077,8,Cyanohydrin,N#CC[OH],N#CC[OH],Valid
+1078,8,Chloramidine,[Cl]C([C&R0])=N,CC(=N)Cl,Valid
+1079,13,Triacyloxime,C(=O)N(C(=O))OC(=O),O=CON(C=O)C=O,Valid
+1080,6,Benzylic quaternary nitrogen,cC[N+],cC[N+],Valid
+1081,3,Phosphorane,C=P,C=P,Valid
+1082,7,Lawesson reagent derivatives,P(=S)(S)S,SP(S)=S,Valid
+1083,16,Cyanophosphonate,P(OCC)(OCC)(=O)C#N,CCOP(=O)(C#N)OCC,Valid
+1084,4,Thiol,[SH],[SH],Valid
+1085,20,Benzhydrol,[OH1]-C(-c1ccccc1)c2ccccc2,OC(c1ccccc1)c1ccccc1,Valid
+1086,18,Dihydroxybenzene,[OH1]c1ccc([OH1])cc1,[OH]c1ccc([OH])cc1,Valid
+1087,17,"2,3,4-Trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH],Valid
+1088,18,"2,4,5-Trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH],Valid
+1089,7,Azoalkanal,[N;R0]=[N;R0]CC=O,N=NCC=O,Valid
+1090,9,Hydrazothiourea,N=NC(=S)N,NC(=S)N=N,Valid
+1091,13,Hemiacetal,[#6]-O[CH1](-[#6])[OH1],CO[CH](C)[OH],Valid
+1092,8,Ester,[#6]-C(=O)O-[#6],COC(C)=O,Valid
+1093,3,Imine 3,C=[NH],C=N,Valid
+1094,7,Thioketone,CC(=S)C,CC(C)=S,Valid
+1095,8,Thionoester,COC(=S)C,COC(C)=S,Valid
+1096,7,Thioamide,CC(=S)N,CC(N)=S,Valid
+1097,6,Long chain hydrocarbon,[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0],CCCCCC,Valid
+1098,10,Isonitrile,[N+]#[C-],[C-]#[NH+],Valid
+1099,4,Thiocyanate,SC#N,N#CS,Valid
+1100,21,Dye 22,NS(=O)(=O)c1cccc([#7])c1,Nc1cccc(S(N)(=O)=O)c1,Valid
+1101,6,Dye 2,OCccCO,OCccCO,Valid
+1102,2,Disulfide,SS,SS,Valid
+1103,11,Michael acceptor 5,N#CC(=C)C#N,C=C(C#N)C#N,Valid
+1104,6,Oxalyl,O=C-&!@C=O,O=CC=O,Valid
+1105,15,Quaternary nitroxy,C[N+](-[O-])(C)C,C[N+](C)(C)[O-],Valid
+1106,19,Di/triphosphate,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH],Valid
+1107,10,Phosphoramide,NP(=O)(N)N,NP(N)(N)=O,Valid
+1108,18,Phenalene,c1(c)c2c(c)cccc2ccc1,cc1cccc2cccc(c)c12,Valid
+1109,26,Dye 4,c12ccccc1C(=O)c3ccccc3C2=O,O=C1c2ccccc2C(=O)c2ccccc21,Valid
+1110,28,Dye 8,c12cccc(C(=O)N(-&!@C)C(=O)3)c2c3ccc1,CN1C(=O)c2cccc3cccc(c23)C1=O,Valid
+1111,8,Propiolactone,C1(=O)OCC1,O=C1CCO1,Valid
+1112,8,b-Lactam,N1CCC1=O,O=C1CCN1,Valid
+1113,14,Cycloheximide,O=C1CCCC(N1)=O,O=C1CCCC(=O)N1,Valid
+1114,25,Saponin,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1,Valid
+1115,17,Monensin,O1CCCCC1C2CCCO2,C1CCC(C2CCCO2)OC1,Valid
+1116,14,Squalestatin,C12OCCC(O1)CC2,C1CC2CCC(O1)O2,Valid
+1117,57,Cyanidin,[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3,[OH]C1=C(c2ccc([OH])c([OH])c2)[O+]=c2cc([OH])cc([OH])c2C1,Valid
+1118,15,Cytochalasin,O=C1NCC2CCCCC21,O=C1NCC2CCCCC21,Valid
+1119,28,"2,2-Dimethyl_4,5-dicarboxy_dithiole",C1(C)(C)SC(C(=O)O)=C(C(=O)O)S1,CC1(C)SC(C(O)=O)=C(C(O)=O)S1,Valid
+1120,17,"2,3,4_trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH],Valid
+1121,18,"2,3,5_trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH],Valid
+1122,7,Acid_anhydrides,C(=O)OC(=O),O=COC=O,Valid
+1123,20,Acridine,c1c2cc4ccccc4nc2ccc1,c1ccc2nc3ccccc3cc2c1,Valid
+1124,6,Acyl_cyanide,C(=O)-C#N,N#CC=O,Valid
+1125,19,Aliphatic_triflate,COS(=O)(=O)C(F)(F)F,COS(=O)(=O)C(F)(F)F,Valid
+1126,12,Alkylenamine,"[C;H1$(C([#6;!$(C=O)])),H0$(C([#6;!$(C=O)])[#6;!$(C=O)])]=[CH1]!@N([#6;!$(C(=O))])[#6;!$(C(=O))]",CN(C)~[CH]=C,Valid
+1127,28,Amino_naphtalimide,c1(N)ccc(C(=O)NC3(=O))c(c3ccc2)c21,Nc1ccc2c3c(cccc13)C(=O)NC2=O,Valid
+1128,4,Aminonitrile,NC#N,NC#N,Valid
+1129,13,Azanitrone,N=[N+]([O-])C,C[N+](=N)[O-],Valid
+1130,7,Azoalkanals,[N;R0]=[N;R0]CC=O,N=NCC=O,Valid
+1131,21,Azobenzene,c1ccccc1[N!r]=[N!r]c2ccccc2,c1ccc(N=Nc2ccccc2)cc1,Valid
+1132,14,Biotin_analogue,C12C(NC(N1)=O)CSC2,O=C1NC2CSCC2N1,Valid
+1133,14,Crown_ether_12cro4,O1CCOCCOCCOCC1,C1COCCOCCOCCO1,Valid
+1134,17,Crown_ether_15cro5,O1CCOCCOCCOCCOCC1,C1COCCOCCOCCOCCO1,Valid
+1135,20,Crown_ether_16cro6,O1CCOCCOCCOCCOCCOCC1,C1COCCOCCOCCOCCOCCO1,Valid
+1136,7,Crown_ethers,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],OCCOCCO,Valid
+1137,19,Di_and_triphosphates,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH],Valid
+1138,6,Diacetylene,C#CC#C,C#CC#C,Valid
+1139,11,Diazoalkane,C=[N+]=[N-],C=[N+]=[N-],Valid
+1140,7,Diazonium_salt,[N+]#N,N#[NH+],Valid
+1141,15,Diene,C!@=[CH1]-C!@=[CH1]-[CX3](=O),C~[CH]C~[CH]C=O,Valid
+1142,7,Dithiocarbamate,NC(=S)S,NC(S)=S,Valid
+1143,10,Dithiole-2-thione,S1SC=CC1=S,S=C1C=CSS1,Valid
+1144,10,Dithiole-3-thione,S1C=CSC1=C,C=C1SC=CS1,Valid
+1145,3,Dithiomethylene_acetal,S[C;!$(C=*)]S,SCS,Valid
+1146,6,Enyne,C=!@CC#C,C#CC=C,Valid
+1147,7,Ester_of_HOBT,C(=O)Onnn,nnnOC=O,Valid
+1148,30,Fluorescein,c1cc(O)cc(OC(=CC(=O)C=C3)C3=C2)c12,Oc1ccc2c(c1)OC1=CC(=O)C=CC1=C2,Valid
+1149,8,Fluorinated_carbon_1,C(C(CF)F)F,FCC(F)CF,Valid
+1150,10,Fluorinated_carbon_2,C(C(F)F)(F)F,FC(F)C(F)F,Valid
+1151,8,Four_member_lactones,C1(=O)OCC1,O=C1CCO1,Valid
+1152,3,Geminal_amines,[NH1;!r][CX4][NH1;!r],NCN,Valid
+1153,7,Geminal_dinitriles,N#CCC#N,N#CCC#N,Valid
+1154,14,Imidazolium,c1[n+]([#6])ccn1([#6]),Cn1cc[n+](C)c1,Valid
+1155,7,Lawesson_reagent_derivatives,P(=S)(S)S,SP(S)=S,Valid
+1156,4,Nitrosamine,N-[N;X2](=O),NN=O,Valid
+1157,8,N-oxide_aliphatic,[N+!$(N=O)][O-X1],[N+][O-],Valid
+1158,3,N-S (not sulfonamides),[#6][S!$(S(~[OD1])~[OD1])][N;H0],CSN,Valid
+1159,9,Orthoester,C(O)(O)[OH],OC(O)[OH],Valid
+1160,20,O-tertbutylphenol,c1c([OH1])c(C(C)(C)C)ccc1,CC(C)(C)c1ccccc1[OH],Valid
+1161,13,Oxobenzothiepine,C1(=O)C=CCSC=C1,O=C1C=CCSC=C1,Valid
+1162,3,PCP,PCP,PCP,Valid
+1163,25,Pentafluorophenyl_esters,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F,Valid
+1164,26,Phenanthrene,c12cccc3c1c4c(cc3)cccc4cc2,c1cc2ccc3cccc4ccc(c1)c2c34,Valid
+1165,13,Phenylester,C(=O)!@Oc1ccccc1,O=C~Oc1ccccc1,Valid
+1166,12,Phosphonate_esters,[#6]P(=O)(~O)O[#6],COP(C)(=O)~O,Valid
+1167,10,Phosphoramides,NP(=O)(N)N,NP(N)(N)=O,Valid
+1168,12,Polyenes,C=CC=CC=CC=C,C=CC=CC=CC=C,Valid
+1169,11,Polyene_chain_between_aromatics,cC=CC=CC=Cc,cC=CC=CC=Cc,Valid
+1170,8,Polyines,CC#CC#CC,CC#CC#CC,Valid
+1171,20,Polynuclear_aromatic_1,c1cccc(cc(cccc2)c2c3)c13,c1ccc2cc3ccccc3cc2c1,Valid
+1172,22,Polynuclear_aromatic_2,c1cccc(c(cccc2)c2cc3)c13,c1ccc2c(c1)ccc1ccccc12,Valid
+1173,26,Pyrene_fragments,c1c2cccc3c2c4c(cc3)cccc4c1,c1cc2ccc3cccc4ccc(c1)c2c34,Valid
+1174,11,Pyrylium,c1ccc[o+]c1,c1cc[o+]cc1,Valid
+1175,3,S=N (not_ring),[S;R0]=[N;R0],N=S,Valid
+1176,9,Sulfonate_ester,O=[SX4](=O)OC,COS(=O)=O,Valid
+1177,10,Sulfonyl_cyanide,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+1178,3,Sulphur_nitrogen_single_bond,[SX2H0]!@[N],N~S,Valid
+1179,9,Tetraazinane,C1NNC=NN1,C1NNC=NN1,Valid
+1180,14,Thiophosphothionate,"P(=S)(-[S;H1,H0$(S(P)C)])(-[O;H1,H0$(O(P)C)])(-N(C)C)",CN(C)P(O)(=S)S,Valid
+1181,15,Triazole,c1cnnn1!@C!@[NH1][#6],C[NH]~C~n1ccnn1,Valid
+1182,29,Triphenyl_boranyl,B(c1ccccc1)(c2ccccc2)c3ccccc3,c1ccc(B(c2ccccc2)c2ccccc2)cc1,Valid
+1183,32,Triphenyl_silyl,[Si](c1ccccc1)(c2ccccc2)(c3ccccc3),c1ccc([Si](c2ccccc2)c2ccccc2)cc1,Valid
+1184,17,Vinyl_sulphone,"[#6][CH1]!@=[CH1][S;H1,H0$(S(C)C)](=O)(=O)",C[CH]~[CH]S(=O)=O,Valid
+1185,11,Sulphates,[#6]S(=O)(=O)O,CS(O)(=O)=O,Valid
+1186,14,Tropone,C1C(=O)C=CC=CC=1,O=C1C=CC=CC=C1,Valid
+1187,3,Thiocarbonyl_group,C=S,C=S,Valid
+1188,3,Enamine_like,C=[NH],C=N,Valid
+1189,14,Trifluroacetate_amide,FC(F)(F)C(=O)N,NC(=O)C(F)(F)F,Valid
+1190,4,Triple_bond,[#6]C#[CH],CC#C,Valid
+1191,15,Oxy-amide,[#6]C(=O)!@C!@C(=O)N,CC(=O)~C~C(N)=O,Valid
+1192,12,Pyranone,O=C1C=COC=C1,O=C1C=COC=C1,Valid
+1193,17,Coumarin,c1cc2C=CC(=O)Oc2cc1,O=C1C=Cc2ccccc2O1,Valid
+1194,8,Aminothiazole,s1ccnc1[N!H0],Nc1nccs1,Valid
+1195,9,Thiazolidinone,O=C1CSCN1,O=C1CSCN1,Valid
+1196,14,Thiomorpholinedione,N1C(=O)CSCC1=O,O=C1CSCC(=O)N1,Valid
+1197,12,Oxepine,O1C=CC=CC=C1,C1=CC=COC=C1,Valid
+1198,15,Phenylethene,c1ccccc1!@[CH]=!@[C!H0],C=[CH]~c1ccccc1,Valid
+1199,3,Ethene,C=[CH2],C=C,Valid
+1200,7,Cyclobutene,C1CC=C1,C1CC=C1,Valid
+1201,1,Metal_carbon_bond,"[#6;$([#6]~[#3,#11,#12,#13,#19,#20,#26,#27,#28,#29,#30])]",C,Valid
+1202,17,Aromatic_N-oxide_more_than_one,[n+][O-X1].[n+][O-X1],[n+][O-].[n+][O-],Valid
+1203,21,Nitro_more_than_one,[N+](=O)[O-].[N+](=O)[O-],O=[N+][O-].O=[N+][O-],Valid
+1204,4,Sulphur atom (1),[SX2H1],[SH],Valid
+1205,1,Sulphur atom (6),[sX2r5],s,Valid
+1206,1,sp3 hybridized carbon atoms (10),"[CX4;CH1,CH2;!$([CX4][NX3H1][C]=[O])]",C,Valid
+1207,1,sp3 hybridized carbon atoms (11),[CX4H3;!$([CX4][NX3H1][C]=[O])],C,Valid
+1208,1,Nitrogen atoms (7),[nr5H0],n,Valid
+1209,27,SA01,[#6]-1-[#6]-[#6]-[#6]-4-[#6](-[#6]-1)-[#6]-2-[#6](-[#6]-3-[#6](-[#6]-[#6]-2)-[#6]-[#6]-[#6]-3)-[#6]-[#6]-4,C1CCC2C(C1)CCC1C3CCCC3CCC21,Valid
+1210,16,SA03,c1cc-2c(cc1)-[#6]-[#6]-[#6](-[#6]-2-[#6])-[#6],CC1CCc2ccccc2C1C,Valid
+1211,25,SA04,c1cc(ccc1)-[#6]=[#6]-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(C=Cc2ccccc2)cc1,Valid
+1212,24,SA05,c1cc(ccc1)-[#6]-[#6]-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(CCc2ccccc2)cc1,Valid
+1213,31,SA07,c1cc(ccc1)-[#6](=[#6]-c2ccccc2)-c3ccccc3,c1ccc(C=C(c2ccccc2)c2ccccc2)cc1,Valid
+1214,25,SA11,[#6]-2(=[#6]-c1ccccc1-[#8]-[#6]-2=[#8])-c3ccccc3,O=C1Oc2ccccc2C=C1c1ccccc1,Valid
+1215,24,SA12b,[#8]=[#6](-c1ccccc1)-[#6]=[#6]-c2ccccc2,O=C(C=Cc1ccccc1)c1ccccc1,Valid
+1216,27,SA15c,c1cc(ccc1-[#8]-[#1])-[#6](-c2ccccc2)=[#8],[H]Oc1ccc(C(=O)c2ccccc2)cc1,Valid
+1217,27,SA16,c1cc(ccc1)-[#6](-c2ccccc2)=[#6](-[Cl])-[Cl],ClC(Cl)=C(c1ccccc1)c1ccccc1,Valid
+1218,20,SA17,c1cc(ccc1)-[#6](-c2ccccc2)-[#6],CC(c1ccccc1)c1ccccc1,Valid
+1219,19,SA18,c1c(cccc1)-c2ccccc2,c1ccc(-c2ccccc2)cc1,Valid
+1220,19,SA19,c1c(cccc1)-c2ccccc2-[Cl],Clc1ccccc1-c1ccccc1,Valid
+1221,23,SA20c,c1c(cccc1)-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(-c2ccccc2)cc1,Valid
+1222,22,SA21,c1cc-3c(cc1)-[#8]-c2ccccc2-[#8]-3,c1ccc2c(c1)Oc1ccccc1O2,Valid
+1223,22,SA23,c1cc(c(cc1)-[#6](=[#8])-[#8]-[#6])-[#6](-[#8]-[#6])=[#8],COC(=O)c1ccccc1C(=O)OC,Valid
+1224,21,SA24,c1c(ccc(c1)-[#8]-[#1])-[#6](-[#8]-[#6])=[#8],[H]Oc1ccc(C(=O)OC)cc1,Valid
+1225,16,SA25c,[#8](-[#6])-c1ccc(cc1)-[#8]-[#1],[H]Oc1ccc(OC)cc1,Valid
+1226,27,SA30a,c1cc(ccc1-[Cl])-[#8]-c2ccc(cc2-[Cl])-[Cl],Clc1ccc(Oc2ccc(Cl)cc2Cl)cc1,Valid
+1227,32,SA30b,c1cc(ccc1-[#7](=[#8])=[#8])-[#8]-c2ccc(cc2-[Cl])-[Cl],O=N(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,Valid
+1228,34,SA31c,c1cc(ccc1-[#8]-[#1])-[#6]-[#7]-3-[#6](-c2ccccc2-[#6]-3=[#8])=[#8],[H]Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1,Valid
+1229,20,SA32a,c1cc(ccc1)-[#8]-[P](=[#8])(-[#8]-[#6])-[#8]-[#6],COP(=O)(OC)Oc1ccccc1,Valid
+1230,20,SA32b,c1cc(ccc1)-[#8]-[P](=[#16])(-[#8]-[#6])-[#8]-[#6],COP(=S)(OC)Oc1ccccc1,Valid
+1231,16,SA34a,[#8](-[#1])-c1ccc(cc1)-[#6]-[#6],[H]Oc1ccc(CC)cc1,Valid
+1232,22,SA34d,[#8](-[#1])-c1ccc(cc1)-[#6](-[#6])(-[#6])-[#6],[H]Oc1ccc(C(C)(C)C)cc1,Valid
+1233,22,SA35,c12ccc3c(c1cccc2)cccc3,c1ccc2c(c1)ccc1ccccc12,Valid
+1234,21,SA37,c1c(cccc1)-[#7]-2-[#6](=[#8])-[#6]-[#6]-[#6]-2=[#8],O=C1CCC(=O)N1c1ccccc1,Valid
+1235,14,SA38,[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1,C1CCCCCCCCCCC1,Valid
+1236,17,SA39,[#6]-[#6]-[#6]-[#6]-[#6]-c1cccc(c1)-[#8]-[#6],CCCCCc1cccc(OC)c1,Valid
+1237,17,SA40,[#6]-[#6]-[#6]-[#6]-[#6]-c1ccc(cc1)-[#8]-[#6],CCCCCc1ccc(OC)cc1,Valid
+1238,32,SA41,c1c(cccc1-[#6](-[F])(-[F])-[F])-[#7](-[#6](=[#8])-[#1])-[#1],[H]C(=O)N([H])c1cccc(C(F)(F)F)c1,Valid
+1239,20,SA43,c1c(cccc1)-[#6]-[#8]-c2ccccc2,c1ccc(COc2ccccc2)cc1,Valid
+1240,12,SA46,[#6]-1-2-[#6]=[#6]-[#6](-[#6]-1)-[#6]-[#6]-2,C1=CC2CCC1C2,Valid
+1241,11,SA47,[#6]-1-2-[#6]-[#6]-[#6](-[#6]-1)-[#6]-[#6]-2,C1CC2CCC1C2,Valid
+1242,19,SA48,c1(c(cccc1)-[#8]-c2ccccc2)-[Br],Brc1ccccc1Oc1ccccc1,Valid
+1243,15,SA49,c1-2c(cccc1)-[#6]-[#6]-[#6]-2,c1ccc2c(c1)CCC2,Valid
+1244,6,Primary amines (strict),"[NX3H2][CX4&!$([CX4]([NH2])[O,N,S,P])]",C[NH2],Valid

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E_coli activity prediction model/Functional_groups_filtered.csv ADDED Viewed

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E_coli activity prediction model/__pycache__/data.cpython-39.pyc ADDED Viewed

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E_coli activity prediction model/__pycache__/fsr_fg_model.cpython-39.pyc ADDED Viewed

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E_coli activity prediction model/__pycache__/train_cli.cpython-39.pyc ADDED Viewed

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E_coli activity prediction model/codes_drug_chembl_1500.txt ADDED Viewed

	@@ -0,0 +1,2657 @@

+#version: 0.2
+c c
+C C
+O )
+( =
+(= O)
+cc c
+( C
+C (=O)
+[ C
+[C @
+H ]
+c 1
+) c
+(C )
+c 2
+cc ccc
+[C@ @
+[C@ H]
+c 3
+[C@@ H]
+ccc (
+( CC
+N C(=O)
+cc (
+C(=O) N
+c (
+= C
+) C
+CC CC
+) cc
+O C
+c 4
+C N
+C O
+F )
+CC N
+c1 ccc(
+( O)
+( F)
+)c 3
+2 )
+(=O) N
+c n
+)c 2
+CC C
+(C l
+\ C
+1 )
+(C) C
+S (=O)
+3 )
+N )
+)c 4
+[ n
+c1 cc
+c3 ccccc
+O C(=O)
+n c(
+N C
+[n H]
+O CC
+c 5
+S(=O) (=O)
+2 C
+cc 1
+= O)
+ccc( cc
+c2 ccccc
+c1 ccc
++ ]
+)c (
+CCN (CC
+n n
+[C@H] (
+[C@H] (C
+(F) (F)
+1 C
+2 )c3
+ccccc 4
+) C(=O)N
+[C@@H] (
+C l
+cc cc
+\C =C
+c1 ccccc
+[C@@H] (C
+NC(=O) C
+CC (C)
+[C@ ]
+[ N
+) C(=O)
+(= C
+(Cl )cc
+3 C
+[ O
+[O -
+[C@@ ]
+[C@H] (CC
+=C (
+2 CC
+3 )c4
+cc cc(
+F )cc
+c1 cc(
+1 CC
+[C@@H] (CC
+c2 ccc
+[N +]
+CCCC C
+n 1
+3 CC
+)c 5
+n 2
+C(=O) C
+c1ccc( cc1
+c (C
+c4 ccccc4
+B r
+)cc 1</w>
+c2 ccc(
+[C@H] (O)
+= O</w>
+c3 ccc
+OC(=O) C
+) N
+CC (=O)N
+cc 1)
+[C@@H] (O)
+n c2
+\C=C \
+= N
+[O- ]
+n cc
+CC 1
+[N+] (=O)
+c3 ccc(
+S(=O) (=O)N
+CC (=O)
+[C@H] 1
+c3ccccc 3
+N (C
+c1ccc( cc1)
+c1ccccc 1
+[C@@H] 1
+c1cc cc(
+)C (F)(F)
+c1ccc 2
+NC(=O) [C@H](CC
+N 2
+)c 1</w>
+4 )
+n cn
+4 CC
+n c3
+c (C)
+c 6
+C(=O)N C
+(C) CC
+ccccc 5
+C c1
+)C 2
+1 )c2
+N =C
+S C
+CN 1
+c2ccccc 2
+O) cc
+ccccc 3
+[C@H] (C)
+c [nH]
+(= N
+CCCC CCCC
+n 3
+4 C
+[C@H] 2
+CN (C
+ccc 1
+(= N)
+(C)C )
+OC )
+c2 ccc(cc
+CC O
+[C@@H] (C)
+NC(=O) [C@H](C
+cc (C
+% 1
+1 =O)
+cc 2
+c1ccc (C
+=C (C
+NC(=O) N
+C(=O) O)
+(Cl )
+ccc 3
+(Cl )c
+Cl .
+c2 cc(
+c 1</w>
+(C) (C)
+\C (=C
+2 )C
+[C@@H] 2
+CCN (C
+N (CC
+n c1
+CN C
+c4 ccc
+ccccc 4</w>
+c2ccccc 2)
+ccc 2
+C(=O) O</w>
+3 )C
+[C@H] 3
+2 =O)
+CO c1ccc(
+N 1
+CCC (CC
+c4 ccc(
+CO C(=O)
+(=O) O)
+CN (CC
+c3 ccc(cc
+P (=O)
+c3ccccc 3)
+cc 3
+= CC
+N 3
+O C</w>
+) CC
+c( O)
+N S(=O)(=O)
+CO c1cc(
+n 1</w>
+c5 ccccc5
+CO c1cc
+c1cccc( c1
+N c2
+)c( OC
+5 CC
+4 )c5
+c1ccccc 1)
+c2ccc 3
+1 =O</w>
+c s
+c1ccc(cc1 )c2
+o c(
+(= S
+[C@@H] 3
+C(=O)N [C@@H](CC
+c3 cc(
+n c4
+# N
+c1 n
+[O- ]</w>
+(O) C
+c2 c1
+)cc 1
+N CC
+c3 cc
+NC(=O) [C@@H](
+)C(F)(F) F</w>
+[N+](=O) [O-]
+/ C
+n 4
+[n +]
+CN (C)
+ccccc 2
+(C) (C)C
+[C@] 1
+2) C(=O)N
+CC(C) (C)
+n c
+ccc 4
+O =C(
+2) C(=O)
+c2 cccc(
+OC O
+C c1cc
+(=N) N)
+F )c
+n 2</w>
+5 )
+ccc (Cl)cc
+O [C@@H]
+# N</w>
+N =C(
+4 )C
+c1 nc(
+[N+](=O) [O-]</w>
+C(=O)N [C@@H](C
+c2 n
+)C(=O)N [C@@H](CC
+O [C@H](C
+c( N
+CC (C)C
+o ccc
+3 =O)
+# N)
+2)c3 ccccc
+(C) C</w>
+(C) cc
+\C (=N
+C (F)(F)
+)c 6
+c3ccccc 3</w>
+c2 cccc
+\ N=C
+CN 2
+CC OC(=O)
+c3ccccc 2
+c3 cccc
+c2 cc
+CNC (=N)N)
+O [C@H]
+O =C
+)c (C
+c3 cccc(
+P(=O) (O)
+ccc( F)cc
+( N
+c3 c2
+Br )cc
+c1 cn
+) \
+CO c1ccc(cc1
+O) C
+[C@@] 2
+[C@H]( NC(=O)
+c 7
+5 C
+[C@@H] 1CC
+c3ccc 4
+- ]
+c2 cn
+OC )cc
+2 CCN(CC
+=N \
+1 =C
+nc( N
+F )c(
+ccccc 5</w>
+S(=O)(=O) C
+c3ccc (Cl)cc
+CCCC CC
+(=O)N C
+c4 cc
+F )C
+C n1
+N (C)
+N 4
+3) C(=O)
+[C@@] 3
+ccccc 6
+(CC C
+1) C(=O)
+[C@@] 1
+[C@] 2
+[C@] 3
+c2 c(
+\N=C \
+C(=O)N (C
+(=S )N
+CCN 1
+c4 ccccc4</w>
+c3 n
+CO c1ccc2
+= CC(=O)
+c3 c(
+N2 CCN(CC
+( O
+C c1ccc(
+c2ccc (Cl)cc
+)C(=O) O</w>
+3)c4 ccccc4
+c 2</w>
+OC )c(OC
+NC(=O) CC
+OC 1
+c2ccc(cc 2)
+# C
+3CC OCC
+OC) c1
+[C@H] 4
+CO c1ccc(cc1)
+c4 ccc(cc
+n c(C
+[O-] [N+](=O)
+\C(=C \
+)cc 2
+1 )C
+[C@@H] 4
+C(=O) O
+c4 ccccc3
+c1 c(
+OC(=O)C (F)(F)
+ccccc 1
+) NC(=O)
+N )C
+3 CCCCC
+N 2C
+OC (C
+c1 C
+(=O) C
+c4 cc(
+S CC
+3) C(=O)N
+F C(F)(F)
+c3 cn
+2 CCC
+\C =N\
+c2ccccc 1
+CO c1ccccc1
+2 =O</w>
+C c1cc(
+c3ccc( F)cc
+[C@@H]( O
+\C(=C /
+)C(F)(F) F)
+[C@@H] 1C
+2 =C
+F )c3
+CC CN
+-] .
+n 3</w>
+CO c1ccc(C
+c2 c1</w>
+c3ccccc 3C
+c1 2</w>
+5 )C
+(C)(C) C</w>
+c2ccccc 2</w>
+c2cccc( c2
+Br )
+(C)C )C(=O)N
+OC(=O)C )
+(C (=O)N
+n (C
+c (CC
+4CC OCC
+=C( N)
+\C=C /
+c4 cccc
+[C@H] 1C
+)C(=O) C
+CC (
+3 CCC
+OCC O
+c 3</w>
+1) C(=O)N
+3)c4 ccccc4</w>
++] .
+S CC(=O)N
+3 CCN(CC
+c1 )
+)cc 2</w>
+cc (Cl)
+n 2)
+C(=O)N 1
+[C@@H] 2C
+[C@H](O) C
+N 2CC
+3 CCCC
+OCC (=O)N
+c1cc 2
+%1 0
+c2ccccc 2C
+CCN CC
+n 2)c3
+O) [C@@H](O)
+. OC(=O)C(F)(F)
+O=C( N
+CO C(=O)C
+CC OC(=O)C
+\C=C (
+CCN(CC 1)c2
+)C(=O)N C
+O=C 1
+2)c3ccccc 3</w>
+COc1cc 2
+NC 1
+[C@H] 1CC
+2 CCCC
+[C@] 4
+n1 )c2
+ccc 5
+c4ccccc4 )
+[C@H] 2C
+(Cl )c3
+[C@@H] 2CC
+[C@@] 4
+% 2
+o nc(
+cc (C)
+n [nH]
+c3ccc(cc 3)
+CN 1C
+NC(=O) OC
+c2ccc( F)cc
+c4 cccc(
+NC(=O) c2
+)c 2</w>
+)c3 ccccc
+(CC (=O)N
+3 )cc1</w>
+F )c2
+c6 ccccc6
+\C(=N /
+n 5
+[C@@H] 3CC
+cc ncc
+[N a
+2 CCCCC
+(Cl )c(
+3 =C
+2 )c4
+cc 4
+[Na +].
+c( N)
+C(=O) OC
+NC(=O)[C@H](CC (C)C)
+c4 c3
+c2 C
+O) c(
+N (C)C
+NC (=N)
+(=S )
+c4ccc (Cl)cc
+n c5
+2 (CC
+ccc (C
+[C@@H](C O)
+n (
+cc( OC)c1
+4 CCCCC
+O P(=O)(O)
+c1cccc(c1 )c2
+CCN C
+O =C(C
+n c(C)
+[ S
+N 1C
+)c 3</w>
+CC1 (C)
+c1 ncn
+2 )cc1</w>
+ccc( O)cc
+)c (O)
+C(=O)N CC
+[C@@H](O) C
+C c1ccc(cc1)
+) S(=O)(=O)N
+c4ccc( F)cc
+[C@@H] 3C
+cc( c1
+c2 c[nH]
+6 CC
+(C)C )C
+=C(N) N)
+n 1)
+O [C@H](
+c3cccc( c3
+N (
+( [O-]
+CC [C@H](C)
+CCC (C
+c (Cl)cc
+3 (CC
+.OC(=O)C(F)(F) F</w>
+c2 nc(
+c1ccccc 1C
+cc( O)
+NC(=O) NC
+c1 nc2
+)c2 c1</w>
+[nH] c(
+(C) (C
+n cc(
+CC (C
+)cc 3
+c2 cc1
+C S
+c1 c[nH]
+) S(=O)(=O)
+4 CCCC
+c1 nn
+[C@@] 5
+O CCN
+CCC 1
+2 =N
+CC(=O)N C
+c1cc cc2
+4 )C(=O)
+n 4</w>
+n 3)
+c4ccc 5
+2) N
+\C(=N \
+)c (C)
+F )c4
+c 8
+6 C
+5 )c6
+CN1 C(=O)
+[C@H] 3CC
+CN =C(N)N)
+4 =O)
+s 1</w>
+CC NC(=O)
+c1ccc (Cl)cc
+2 /
+3 =O</w>
+4 )cc1</w>
+s c(
+ccc s
+\ N=C(
+NC(=O)[C@H](CC CNC(=N)N)
+6 )
+O[C@H](C O)[C@@H](O)
+c2ccc (C
+( OC
+[N+](=O)[O-] )
+NC 1=O)
+NC(=O)[C@H](CC CCN
+4 )N
+= NC
+CC n1
+nc( N)
+cs c(
+[C@H] 3C
+2C l
+[C@H]( N)
+c2cccc 3
+C 1
+CN (C)C
+CN (
+[C@@H](C) O)
+c4ccccc4 C
+n 2C
+n2 cn
+Cl )
+CN (C)CC
+2)c3 ccc(
+2) S(=O)(=O)
+c 4</w>
+OC )c2
+(Cl )c2
+NC(=O)[C@H](C O)
+C NC(=O)
+c5 ccccc4
+o c(C
+c1ccc(cc1 )C
+C(=O) N</w>
+O C(=O)N
+)C(=O) N</w>
+s 2</w>
+CN 3
+c4 cn
+(C) (C)C)
+2)c3 ccccc3
+Cl c1ccc(
+)cc 3</w>
+CCN (C)CC
+c2 3</w>
+c2ccc(cc 2
+4) CC
+)C(=O)N [C@@H](C
+n cccc
+N c1nc(
+3) CC
+[C@H] 5
+c5 ccccc5</w>
+OC )c(
+O CCCC
+)c2 ccccc
+) c1
+O c1ccc(
+CO c1ccc(cc1)c2
+c4 c(
+)C2 =O)
+\C=C( /C
+N3 CCN(CC
+c1ccc(cc1 )C2
+)c3ccccc 3</w>
+(= CC
+)c 7
+c2ccc( O)cc
+(C) C(=O)
+c %1
+3) N
+(F) (
+nn 2
+[C@] (C)
+c2 cc3
+O S(=O)(=O)
+5CC OCC
+[C@@H] 4CC
+C(=O)N )
+NC (=S)N
+c3 c2</w>
+c5 ccc
+(O) (C
+NC(=O)C S
+n nc(
+c3 c[nH]
+4 )C(=O)N
+OC (F)(F)
+c5 ccc(
+F c1ccc(
+(C )c2
+3 =N
+NC(=O) [C@H](C)
+) \C
+(Cl )c4
+c( cn
+C [C@@H]1
+OC [C@H]1
+[C@@H] 5CC
+(= NC
+O) c2
+C(=O)N (CC
+CC(=O) O
+CN 1CC
+s 3</w>
+4 CCC
+S )
+1 )c3
+CCC(CC 1)
+c3ccc( O)cc
+c3ccccc2 3)
+c (Cl)
+O) c(O)
+C c1ccc(C
+[n+] 1
+(=C (C
+)c5 ccccc5</w>
+)c4 ccccc4</w>
+)cc1 OC</w>
+( N)
+\C=C\ C(=O)
+ccccc 7
+c3cccc 4
+OCC OCC
+N1 C(=O)
+\C=C \C
+C c1ccc2
+)c 4</w>
+\C=C\ 2/
+s c3
+c3ccc nc3
+2) C(=O)NC
+[C@] 5
+% 3
+[C@H] 2CC
+c1ccc(cc1) S(=O)(=O)N
+\ N
+c1cc cc(C
+c1 ncc
+C c1ccccc1
+O CCC
+2)c3 ccc(cc
+c1 c2
+C OC
+[C@H]( NC(=O)C
+CC C(=O)N
+(C O
+cc 1</w>
+CO c1cccc(
+OC)c(OC )c(OC
+c1 )c2
+NC(=O)[C@H](CCCCN )
+3 )c1</w>
+N(C) C(=O)
+2CC OCC
+)C #N</w>
+(C )c3
+c2 nn
+CC1 =C
+2) C(=O)C
+)c4 ccccc4
+CCCCCCCC CCCC
+COc1cc( cc(OC)c1
+n 1C
+1 3</w>
+C S(=O)(=O)
+[C@@H] 5
+N2 C(=O)
+CCN(CC )
+[C@@H]( NC(=O)
+[C@@H]1 O)
+[C@H]( OC(=O)
+NC(=O)[C@H](CC (=O)O)
+(C)C )C(=O)N[C@@H](CC
+[C@]4 (C)
+(CC CC
+(=C )
+s c2
+ccc nc
+[C@@] (C)
+N(C (=O)
+(CC (C
+c2ccc nc2
+oc( nn
+c2ccccc2 )C
+cn cn
+ccccc 6</w>
+c2 c(C
+CN1 CCN(CC
+)c2 cc1
+cc( cn
+(Cl)c (Cl)c
+5 CCCC
+[C@H](O) [C@@H](O)
+)C2 =O</w>
+( NC(=O)
+s c1
+c o
+(C O)
+(F)( F)C
+ncc 3
+1 CCC
+(C (=O)
+c1ccc(cc1) C(=O)N
+NC(=O)[C@H](CC C(=O)O)
+[ Br
+[Br -].
+OCO c5
+c2ccc(cc 2)C
+=C (C)
+[C@H](C O)
+c4 c3</w>
+cc (CC
+c3ccc(cc 3
+cc( OC
+c3 C
+c3 o
+c1ccc 2C
+)C(=O) O)
+[C@H]( NC(=O)[C@H](C
+1 =N
+c1ccc( O)
+=CC =C
+)c5 ccccc5
+[C@@H]( O[C@@H]
+CO c1cccc(c1
+5 CCCCC
+4CCOCC 4</w>
+O 1</w>
+CO CC
+c3ccc(Cl)cc 3
+NS(=O)(=O) C
+S SC
+4 CCN(CC
+NC(=O) [C@@H](C
+COc1cc( ccc1
+2 C(=O)
+C(=O)N[C@@H](CC CNC(=N)N)
+c2ccccc 2)c3
+NC(=O)[C@H](CC (=O)N
+cccc 3
+)c 2)
+[C@H]( O
+N 1CC
+NC(=O) c2cc(
+c2 )
+c3cc 4
+1C l</w>
+c1 c(C)
+N 3C
+C c1cccc(
+3CCOCC 3</w>
+c1ccc2 c(
+C (
+O) \
+c3 occc
+C(=O)C (=C
+[C@@H] (C)CC
+C l</w>
+C [C@]1
+#N )C
+nc( cs
+F) cc(
+3)c4 ccc(
+=C( O
+/C /
+2 CCC(CC
+= C</w>
+1 )C2
+)C(F)(F) F
+NC(=O)[C@@H]( N)C
+CN2 C(=O)
+O[C@H](CO)[C@@H](O) [C@H](O)
+ncn c(N
+1 CCN(CC
+c3ccc(cc 3)C
+N c1n
+c2ccccc1 2)
+CCN 1C
+)c3 ccc(
+(O) CC
+B r</w>
+[C@H] 6
+cccc 2
+c3ccc (C
+cn c(
+N CCCC
+Cl. Cl.
+[S +]
+O)cc 1</w>
+)c2 C
+n o
+. OC(=O)
+C [C@H]1
+c1ccc( NC(=O)
+C (C
+nn (
+c2ccc(cc 2)c3
+cc 5
+c3ccccc2 3</w>
+(=O) O
+Cc1cc (C)
+c2 c(C)
+(CC (=O)O)
+N CCC
+cccc (C
+4 =C
+ccc (C)cc
+ccccc1 4</w>
+CCCCCCCC CCCCCCCC
+c3ccc (C)cc
+c3ccccc 3)c4
+= CC(=O)N
+[C@H] 7
+[C@H] 4C
+c4cccc( c4
+c5 ccc(cc
+c1cc( ccc1
+nc( NC
+)cc 2)
+2 CCN(C
+=C 1
+6 )C
+C(=O)N[C@@H](CC CCN
+[C@H]( OC(=O)C)
+c1ccccc1 )c2
+)C(=O) OC
+c1 C</w>
+ncc 2
+1) S(=O)(=O)
+4 )c3
+(Cl )c1</w>
+s 2)
+c3 ncc
+c1 3</w>
+CC 1</w>
+c2ccc3 ccccc3
+c5ccccc5 )
+c3ccccc3 )C
+c2 nc3
+3 )c(
+[C@@]2 (C)
+#N )c(
+n 5</w>
+3CCCCC 3</w>
+ccc 3C
+n 3)c4
+\C=C\ C(=O)N
+CCC (C)
+1 CCCCC
+Cc1 c(
+c3ccc( Br)cc
+2 C</w>
+CN(C) C(=O)
+[C@@H] 4C
+3) N4
+[C@@H](O) [C@H](O)
+\C=C /C
+c1ccc(O) cc1)
+c4cc 5
+n cc1
+cc( NC(=O)
+c1 c(C
+3) S(=O)(=O)
+=C 3
+cccc( c3
+)cc 4
+OC(F)(F) F)cc
+4C )
+n ccc(
+c1n nc(
+OC (
+5 CCC
+C OC1
+c1ccc( O
+C [C@H](
+N2 CCC(CC
+c1cc (C
+nn 3
+[C@@H] (C)C
+n2 )C
+2) N3
+c2ccc( Br)cc
+[C@]3 (C)
+c2 o
+ccc 2C
+c3c[nH] c4ccccc3
+OC(=O) CC
+cc 2C
+[C@]2 (C)
+c5 cc(
+C S(=O)(=O)N
+=C )
+c2n nc(
+4)c5 ccccc5
+c4ccc( O)cc
+N=C 1
+cc( ccc2
+2 )c1</w>
+(C)C )N
+O [C@@H](
+[Na+]. [Na+].
+CN1 CCN(CC1)c2
+NC(=O)[C@@H]( N)
+[C@H] (C)C
+(F)(F) F</w>
+N2 CCCC
+2)c3 cccc
+c2ccc (C)cc
+O c3ccc(
+c1ccccc 1</w>
+\N=C( /
+c1ccc( OC
+1)c2 ccc(
+N c1ncn
+NC(=O)[C@H](CC C(=O)N)
+OC )C
+cc(C (=O)N
+[C l
+C(=O) OCC
+(=O) =O)
+[Cl -].
+n (CC
+c 9
+O 2</w>
+n ccc
+N 3CC
+NC(=O)[C@H](CC(=O)N )
+2 =C(C
+s 4</w>
+ccccc2 4</w>
+N )c2
+ncn c3
+C(=O) CC
+COc1cc (C
+oc( cc
+n2 c(
+4 )cc
+4 (CC
+2 )c(
+c1ccc nc1
+(F)(F) F)
+nc 3</w>
+ccc(cc 2
+(=C )C
+(Cl )C
+N2 CCC
+P(=O) (
+C [C@@H](
+=CC(=O) C
+s 3)
+cc 6
+c2 occc
+)C(F)(F) F)cc
+CCC NC(=O)
+4)c5 ccccc5</w>
+[n+] 2
+c3 c(C)
+1) C(=O)C
+nc2 c1
+)CC 2</w>
+CCO c1ccc(
+c (Cl)c
+\C=C(/C )\
+1=C (C)
+4 )c1</w>
+c3cc ncc
+CC 2</w>
+O[C@H]( [C@H](O)
+(O) (
+COc1cc cc(C
+4CC 4</w>
+= [N+]
+c( F)cc
+[C@@H] 6
+)c2ccccc 2</w>
+CC(C)C [C@H](
+CC(C)(C) O
+c3cccc (Cl)c3
+(C)(C)C )C
+nn 1
+=C 2
+C(=O)N CC(=O)N
+C [C@@H]1CC
+CN 4
+C c1ccc(cc1
+c3 nc(
+2) S(=O)(=O)N
+c3ccc(F)cc 3
+ccc 1C
+[C@@H]1 O</w>
+)cc 4</w>
+CC(C) O
+OC(=O) C</w>
+c2ccc3 OCO
+3)c4 ccc(cc
+c2n c3ccccc3
+c5 cccc
+O) [C@H](O)
+CC(C) (C)C
+C(=O)N [C@@H](C)
+OC )c3
+=CC(=O) O
+[C@@]4 (C)
+O=C (CC
+C )
+CN CC
+)CC 1</w>
+n 3C
+CC CN(CC
+cc cc1
+NC(=O) \C=C\
+O) c3
+nn 2</w>
+O [C@@H]1
+[C@@H] 7
+5 =O)
+c2ccc( O
+N(C (=O)C
+NC(=O) CO
+c1 o
+[C@]1 2C
+[C@]1 (C)
+c3ccc4 OCO
+4 =O</w>
+N=C 2
+c1 )C(=O)N
+4CCCCC 4</w>
+([O-] )
+c2ccc(O)cc 2)
+[nH] cn
+c3ccc( OC)cc
+CN1 C(=O)C
+NC(=O) CN
+c3ccc4 ccccc4
+Cc1cc (C
+c2ccc(cc2) S(=O)(=O)N
+O [C@H]1
+%1 1
+c3ccc(Cl)cc 3</w>
+c2 s
+N (C)C)
+CC(=O) O)
+N=C( N)
+) [N+](=O)[O-]
+2)c3 ccc4
+c7 ccccc7
+[ I
+c3 c(O)
+[C@@H](O) CC
+3 CCN(C
+c2c[nH] c3ccccc23)
+c3ccccc 3)c4ccccc4
+[I -].
+= CC(=O)NC
+3) C(=O)C
+[O-] )
+NC(=O)C 1
+c4ccc (C)cc
+(C 2)
+c4ccc(cc 4
+COc1ccc(cc1 )C2
+C(F)(F) F</w>
+\C(=C (
+1) N
+N(CC (=O)N
+3 )c5
+1)c2 ccccc
+c4ccccc3 4</w>
+c3ccccc 13</w>
+cc nc3
+CCCC 1
+3)c4 cccc
+Cc1 cn
+C SCC
+c5 cccc(
+(=N) N
+n 4)
+[C@H] 4CC
+2=O) cc1</w>
+c4cc ncc
+nc 2</w>
+)c3 ccc(cc
+c4 c[nH]
+n 6
+Cl c1ccc(C
+)c(OC )c1</w>
+)c3 ccccc3
+[ H]
+)c (Cl)c1</w>
+s c4
+N [C@@H](C
+CCN(CC )CC
+NC(=O) [C@@H](CC
+NC(=O)C )
+O c1ccc2
+[C@] 6
+c2cc (C)
+(CC (=O)
+N3 CCCC
+3) C(=O)NC
+F c1ccccc1
+[C@@H]4 [C@@]5
+nc1 2</w>
+Cc1 nc(
+CC [C@H]1
+2 =
+O =
+F)c 3</w>
+N2 C(=O)C
+F c1ccc(C
+c1ccc(Cl)cc 1
+2CC CN(C
+O [C@@H]2
+NC(=O)[C@H](C c1ccccc1)
+CC 1CC
+c3cc (C)
+) [N+](=O)[O-]</w>
+c1 O</w>
+c2ccc( OC
+CCCC (=O)N
+occc 4</w>
+c2ccc( N
+COc1cc cc2
+c5 ccc(F)cc
+OCC 1
+O [C@@H](C
+=C (C)C
+cc( nn
+=C( N
+c( NC
+c2 c(O)
+[C@H] 8
+3C l</w>
+2)c3 ccc(Cl)cc
+N2CCN(CC 2)C(=O)
+c2cc ncc
+)C 3
+# CC
+) n2
+4 )c(
+F .
+c4ccc nc4
+Cl c1ccccc1
+OCC (=O)
+nc2 C
+CC(=O) O</w>
+[C@@H]( N)
+ccc1 2</w>
+c1ccc (C)
+co cc
+c2ccc( OC)cc
+[C@@H]( [C@@H](C)O)
+n c5ccccc5
+CC1 =N
+3CC 4CC
+c2cc( ccc2
+)c4 ccc(
+OCC CN
+(=O)O) C(=O)
+=C(C) C(=O)NC
+n c3ccccc3
+Cc1 o
+cc(OC)c1 OC</w>
+S(=O)(=O) C</w>
+n c6
+CCOC(=O)C 1
+F) c1
+c2ccc( NC(=O)
+CN3 C(=O)
+[C@H](C) O
+Br .
+C \C(=N/
+N2CC OCC
+N(CC C
+c2cc (Cl)
+OC(=O)C )C
+C c1ccc(cc1)c2
+[C@@]2 (CC
+3)c4 ccc(F)cc
+Cl c1ccc2
+#N )c2
+[C@@H]( OC(=O)C)
+c3 nn
+(C)C )C(=O)
+\N=C /
+5 )N
+c(N) ncn
+)C(=O)N[C@@H](CC CCN
+c3 c(C
+c1c[nH] c2ccccc12)
+NC(=O)C 2
+3) S(=O)(=O)N
+[C@H]( N)C
+c1 oc(
+c5 ccc(Cl)cc
+CCCC O
+ccccc 8
+1=O) C
+2) n3
+c4cccc 5
+c1cc cc
+NC(=O) CN2
+c %2
+) C</w>
+F c1ccc(cc1)
+2CCN(CC 2)c3
+F C
+)c 8
+c1cccc(c1 )N
+S 1
+)cc 1Cl</w>
+% 4
+5CCOCC 5</w>
+CC(=O)N 1
+n2 cc
+1 /
+c2 ncc
+ccc nc3
+O .
+Cc1cc 2
+[C@@]3 (C)
+COc1ccc2 c(
+c3n c4ccccc4
+CC (N
+c1ccc( Nc2
+nc 4</w>
+nc( O)
+7 )
+)cc 1)
+n c1</w>
+\ C(=O)N
+C [C@@H](O)
+Br )c(
+[N -]
+F )c5
+CN 2C
+ccccc3 4</w>
+CCC (
+CC1 =O)
+(CC )
+c4 C
+[C@@] (C)(C
+Cc1 nn
+c4ccccc4 )CC
+CN1 C(=O)N(C
+COc1ccc(cc1 OC
+2)C 3
+(C) cc3
+n1 )C
+C(=O)O) C
+c1 )C
+N2 CCN(C
+c1 c(O)
+cc( N
+c4ccccc4 )C
+NC (=S)
+Cc1ccc(cc1) S(=O)(=O)N
+2CCN(CC 2)C(=O)
+COc1ccc(cc1 )C
+n2 )cc1</w>
+cc( cc1
+ccc 6
+[nH] 2</w>
+nc2 c1</w>
+3)c4 cccc(
+c2ccc(Cl)cc 2)
+c3ccccc 3)c4ccccc4</w>
+O=C 1C
+OC (C)(C)C
+CCN(CC 1)C(=O)
+[C@@H]( OC(=O)
+c2ccc(cc 2)C(=O)N
+)c(C )c1</w>
+c2ccccc 2)c3ccccc3</w>
+C(=O)N[C@@H](CC C(=O)O)
+Cc1 onc(
+c4ccc(cc 4)C
+N 3CCOCC
+[C@@H] 5C
+( nn
+O=C( NC
+(=C (
+cc(C) c1
+CN(C (=O)
+[C@H](C c1ccccc1)
+c3cc (Cl)
+)c n1</w>
+CO P(=O)(O)
+C [N+]
+CCCC CCC
+c1 s
+c6 ccccc5
+(C) (C)CC
+nn c1
+cc( F)
+4 )C2
+#N )c3
+NC(=O)[C@H](C c2ccccc2)
+c %10
+3 )c2
+c5ccc 6
+[S i
+F )c1</w>
+CC(=O) C
+(C)C)C(=O)N [C@@H](C
+[C@]1 2C</w>
+[C@@H]( N)C
+CO C(=O)N
+cccc( c2
+.OC(=O) C(=O)O</w>
+c 5</w>
+n oc(
+c3ccc(Cl)cc 3)
+CC1 =C(C
+n3 )C
+CN1 CCC
+[C@H]3 O)
+c2ccccc2C l
+c1n c2ccccc2
+(Cl)c 3</w>
+ccc1 O</w>
+OC (C)(C)
+3)c4 ccc(Cl)cc
+c3 s
+[Si ]
+1)c2 ccc(cc
+c1cn c(
+NC(=O)[C@@H]( NC(=O)
+2)c3ccccc 3)
+C[C@]1 2CC
+3CCCCC 3)
+c3 cc2
+c4 o
+NC 2
+n2cn c3c(
+[C@H]1 O</w>
+c1 2)
+F)c 2</w>
+s 1)
+[C@H]( OC
+c3ccc(F)cc 3</w>
+[C@H]1CC [C@H]2
+3 CCC(CC
+CCO c1ccccc1
+CC1 (C)CC
+NC (=N
+CCN (
+(=C 1C
+c1 [nH]
+4 =N
+cc( c2
+3CCCC 3</w>
+O c1cc(
+n2 nc(
+CN(CC (=O)N
+c1cccc(c1 )C(=O)N
+7 C
+(=C 1
+OC 2
+=[N+] =
+NCC CN
+4 )c2
+C(=O)C (=
+NC(=O) N(C
+2C 1=O)
+CC[C@H](C) [C@H](
+c( OC
+cccc 4
+c3ccccc3C 2=O)
+NC(=N) N
+CC (=
+NC 2=O)
+O P(=O)
+N=C (C
+C(=O)N 2
+5 )cc1</w>
+CC S
+c2cccc3 ccccc2
+c3ccc (Cl)c
+c2ccc3OCO c3c2
+N3 CCCCC
+CCN1 C(=O)
+NC(=O)[C@H](CC CN=C(N)N)
+5 CCN(CC
+(C 1)
+=CC (=NC
+5 )C(=O)N
+OC C</w>
+)C 1
+CC(C)C [C@H](NC(=O)
+CC 2
+n3 cn
+\C=N\ NC(=O)
+(=N) N</w>
+c3 4</w>
+c1ccccc1 )C
+(C)(C) [C@@H]5CC
+[C@H] 5C
+[C@H]( O[C@@H]
+(C) cc2
+)c2 ccc(
+C(=O)C =C
+CCCC (=O)
+O=C( N1
+)c4 ccc(cc
+n1 c(
+4CC 4)
+[C@H]2 O)
+COc1cc(cc(OC)c1 OC
+C(=O)NC (=N
+c2ccc(Cl)cc 2</w>
+[C@@] 6
+c4ccc(Cl)cc 4</w>
+P(=O)(O) O)
+O= S(=O)
+c3ccc(cc 2
+C(=O)N 2C
+c2ccc(F)cc 2)
+NC (C
+(C) O
+4CCCC 4</w>
+c1C l</w>
+c3ccc(O)cc 3)
+c5ccccc5 C
+)C(=O)N[C@@H](CC CNC(=N)N)
+C [C@@]1
+OC 3
+(Cl)c 2</w>
+nc2 3</w>
+2CCCCC 2)
+O c3cc(
+3)c4 ccc
+2)c3 cc(
+CN1 C(=O)N
+Nc1ncn c2c1
+Br )c
+COc1ccc( OC)c(
+[C@H]( N
+4 )C(F)(F)F</w>
+[C@@]3 4C)
+c4ccc(cc 4)
+O c4ccccc4
+c3ccc s
+COc1ccc(cc1) S(=O)(=O)N
+nn [nH]
+c1n c(C
+c2ccc3 c(
+=C(C (=O)N
+3C 1=O</w>
+c5ccccc4 5</w>
+c3 ncn
+=C(C (=O)O)C(=O)
+cn 3
+N3 CCC(CC
+CO c1ccccc1C
+cc(Cl) ccc3
+%1 2
+5 )C(=O)
+[C@]3 (C)C
+c2cccc (C
+O c2ccc(
+NC(=O)C (
+O [C@@H](O
+Cc1 oc(
+)c2cc1 OC</w>
+[n+] ([O-]
+\ S
+O O
+c4ccc(F)cc 4
+c3ccc4OCO c4c3
+c3ccc(cc 3)c4ccccc4
+c6 ccccc6</w>
+c1ccc( F)cc
+CCCCC 1
+c3 nc4
+F)c 4</w>
+4CC 5CC
+6CC OCC
+S )N
+c4ccc (C
+O) c(C
+7 CC
+c3 )
+[n+] (C
+3) n4
+C(=O)N[C@@H](CC CN=C(N)N)
+NC(=O)[C@@H]( NC(=O)[C@H](C
+CC(C) n1
+COc1cc( OC)
+Cc1 nc2
+[C@@H]4[C@@]5 (C)CC
+CC(=O)N [C@@H](C
+(CC 1
+CCCC N
+5CC 5</w>
+[n+] 3
+CC 1C
+)C 1=O</w>
+)C(F)(F) F)C
+c2ccccc2) C(=O)N
+CC (O)
+[nH] 3</w>
+c1 )c3
+SC )
+c5 c4
+Nc2 ncn
+NC(=O)C NC(=O)
+c1) S(=O)(=O)N
+)C(F)(F) F)c3
+O c1ccccc1
+c3ccccc 1
+CCO C(=O)N1
+OCC CO
+N(C) C(=O)N
+CC C(=O)
+1)c2 ccc3
+[C@]4(C) [C@H]3CC
+O NC(=O)
+\C(=C /C
+c3ccc(F)cc 3)
+CO c1cccc(c1)c2
+Cn1 c(
+OC 3=O)
+O)cc 2
+3C 2=O)
+)c3 )
+cn n(C
+c2c1 )c3
+[C@@H]1CC CN1C(=O)
+)cc2 )cc1</w>
+3 /
+n s
+CCN (C)C
+6 )c7
+n 2CC
+CCN 1CC
+5 )c4
+S CC(=O)
+C(=O)N[C@@H](C O)
+c4cccc (Cl)c4
+n 1CC
+c4 ncc
+N3 CCC
+2C l</w>
+[C@@H]( O[C@H]
+2)c3 ccc(F)cc
+n c4ccccc4
+O [C@H]2
+c1ccccc1) C(=O)N
+)C2 =N
+2 =C(
+n2 cc(C
+2) C(=O)O</w>
+c3occc 3</w>
+(Cl)c 4</w>
+)c4 cccc(
+(O)C (O)C
+c4ccc(F)cc 4</w>
+cn 2
+n2 nn
+c2 cc(C
+\N =N\
+O[C@H] (C)C
+O) C(=O)
+Cl c1ccc(cc1)
+c2ccc s
+(=O) =O</w>
+=C(C (=O)
+)cc 3)
+CCCC N1
+c3ccc( OC
+c2ccc(Cl)cc 2
+CC (CC
+CC1 (C)C
+c1 C(=O)N
+[C@H](C (=O)N
+OC(=O) [C@H](C)
+[C@@H]( [C@@H](C)CC
+NC 3=O)
+O[C@H] 1C
+C(=O)N[C@@H](CC C(=O)N
+O [C@@H]3
+CN4 C(=O)
+3 )C(F)(F)F</w>
+NC 1=O</w>
+CC(=O)N [C@@H](CC
+n c3ccccc2
+\ C</w>
+ncn 2
+)c (CC
+2CC 3CC
+[C@]5 (C)
+c4ccc( Br)cc
+(=C (C)
+ccccc1 5</w>
+CO c1c(
+c3ccccc3 Cl
+F c1cc(
+\C(=C \C
+(F)(F) F
+CCCCCCCC CC
+n 4)c5
+O) CC
+(CC )C
+c4ccc( OC)cc
+(Cl )c5
+[C@H](O) CC
+N c2cc(
+Cl c1cc
+S 2
+OC )N
+O[C@@H] 1C
+c4ccccc3 4)
+)C(=O) O
+C(=O)O) C(=O)O</w>
+n1 )c3
+N4 CCCC
+cc nc1
+SC (=S)N
+)c 5</w>
+cc1 C
+NC1 =N
+) O
+OCC (O)
+N2 CCCCC
+Br )c2
+cc( O
+CN2 CCN(CC
+=[N+]= [N-]
+N [C@@H](CC
+c2cccc (Cl)c2
+[S+] ([O-]
+C(=O)N[C@@H](CC (=O)O)
+cc( c3
+c5 ccc(O)cc
+3CC CO
+2)c3 cn
+)c6 ccccc6</w>
+(= CC(=O)
+c5 cn
+Nc2 nc(
+[nH] c2
+6 =O)
+=C 1</w>
+\ C(=O)
+cn 1)
+CO [C@H]1
+N (C)CC
+cc( ccc3
+c1 sc(
+2)c3 cccc(
+\C )
+( [H]
+[O-][N+](=O) c1ccc(
+N3 C(=O)
+c4ccc5 ccccc5
+COC(=O)C 1
+ncc (C
+OP(=O)(O) O)
+N CCN
+ncn c23</w>
+[ P
+c2cc1 OC</w>
+O) c4
+NC(=O) c2ccccc2
+6 CCCC
+c1 )N
+CC(=O) OC
+nc3 c2
+[C@H](O) [C@H](O)
+c4ccc5 OCOc5
+3CC4CC (CC(C
+( c4ccccc4
+[C@]2 3
+cc( Br)
+CCC 2
+c6 ccc(
+[C@H](C c2ccccc2)
+c3ccccc3) CC
+n (C)
+[nH] c3
+c1cc (C)
+c3cccc( F)c3
+CCC n1
+.OC(=O)C(F)(F) F
+c3ccc(C)cc 3</w>
+c1ccc2 ccccc2
+S \C(=C/
+CN1C(=O)N(C )c2
+C(=O) \C=C\
+c2 3)
+OCO c6
+3 )cc1
+(C)C)N (C)C(=O)
+NC(=O) \C(=C\
+c4 ccccc2
+CN 2CC
+NC(=O) COC(=O)
+nn c2
+cccnc 4</w>
+c4ccc(Cl)cc 4
+c3ccc s3</w>
+CN S(=O)(=O)
+)C (C)C</w>
+1 CCCC
+OC 1=O</w>
+c4 [nH]
+C [C@H](CO)
+c2 [nH]
+c2ccc( cc1
+(CC CCC
+c oc(
+)c( N
+P(=O)(O) O</w>
+(C )c4
+cn c2
+c2c[nH] cn
+4)C2 )C
+F)c( F)c(
+3 )cc2</w>
+OP(=O)(O) OC
+C [C@H](CC
+OC(=O) \C=C\
+c2c1 )C
+O[C@H](C)C [C@@H](
+OC(=O)C(F)(F) F.
+S S
+Br )cc1
+=C 4
+3)C 4
+(N )C
+c(C (=O)N
+N(CC CC
+\C=C/ 2
+1 =CC
+3CC 3</w>
+n 1)C(=O)N
+cc1 2</w>
+2) NC(=O)
+)c3 c2</w>
+n2cc nc2
+c1ccc2 nc(
+c3cc( ccc3
+2) O
+c1ccc (Cl)c(
+c3 [nH]
+c2ccccc2 )cc1</w>
+c(C) cc
+N 4CCOCC
+CO [C@@H]1
+[C@@H] 8
+F)cc 1
+N1 C(=O)C
+[C@] (O)(C
+CCN 3
+CCO c1cc(
+ccc1 3</w>
+NC(=O)C (C
+CO c1ccc2C
+CCO c1ccc(cc1)
+Br )c3
+c3 cc(C
+nc1 C
+(=C 2
+CCN 2
+[C@@H]2CC CN2C(=O)
+3 =CC
+SCC(=O)N C
+cc(c1 )c2
+[C@H] 9
+O c3ccccc3
+N 4C
+COc1ccccc1 N2CCN(CC
+c2ccc3ccccc3 c2
+SSC [C@H](
+NC(=O)[C@H](CCCCN )NC(=O)
+[C@H] (C)CC
+c4c[nH] c5ccccc4
+6 CCC
+CCN(CC )C(=O)
+2CCN(CC 2)S(=O)(=O)
+c3ccc nc3</w>
+nc3 C
+l )
+C [C@@H]1C
+C(=O)N )NC(=O)
+S(=O)(=O) CC
+cc( ccc1
+#N) \
+3)c4 ccc5
+N=C 3
+5 )CC
+1CCCCC 1)
+[C@H](C) [C@@H](O)
+4 )C(=O)C
+nn nn
+cc nc(
+( OC)
+C [n+]1
+/C/ 1=C
+(C)C )C(=O)N</w>
+OC (CC
+c3ccc(cc3) S(=O)(=O)N
+C [C@H](NC(=O)
+c(Cl)cc cc
+c3ccc (C)cc3
+n4 cn
+c2ccc(Cl)cc 2Cl
+5CCCCC 5</w>
+c4 ccccc24</w>
+c2ccccc 2)c3ccccc
+2)c3 cccc(c3
+s 1)c2
+c2 c3
+C(=O)N[C@@H](CC (=O)N
+%1 3
+c2ccc(F)cc 2
+CCC 2(CC
+2CCC [C@H]2
+(=C (N
+P(=O) (OC
+(F) F)
+c1 )C(=O)
+c1 onc(
+\C=C( /
+3)CC 2</w>
+3CC 3)
+3=O) C
+cc s
+NC(=O)C 2CC
+)C(=O)N CC
+n3 ccnc3
+Cc1cc cc2
+1CC CN(C
+onc( n2)c3
+c3cc( OC)c(OC)c(OC
+CCN(CC (=O)N
+CN(C (=O)C
+C(=O)N 1C
+O 1)
+[C@H](C) [C@@H](O
+F c1ccc(cc1)c2
+ccc( N
+ccc2 3</w>
+C(=O)NC (C
+cc (Cl)c
+c8 ccccc8
+cc nc4
+F c1cccc(
+2CCCCC 2</w>
+c3ccc(Cl)c (Cl)c3
+nc( n1)
+3) C(=O)O</w>
+c2cc( ccc1
+P (=S)
+)c3 C
+c2ccccc1 2</w>
+c2ccccc2C 1=O)
+cc1 )c2
+c2cc(Cl) ccc2
+5 )cc
+c%1 1
+O[C@H]([C@H](O) [C@@H]1O)
+CC1 =CC
+ccccc4 5</w>
+C(=O)C =C(O
+[C@@H]2 O)
+CC[C@H]1 OC(=O)[C@H](C)
+nn 3</w>
+[C@]2 3C
+\C =N
+c3o ccc3
+c1 occc
+)C #N)
+(C)C )c2
+cccs 4</w>
+3 =C(C
+4C l</w>
+[C@H]1 O)
+CCN S(=O)(=O)
+c2cccc(c2 )c3
+ccc nc2
+cc(Cl) c1
+CN(C) S(=O)(=O)
+c3cc( ccc2
+c4cc5 OCOc5
+COc1ccc(cc1 OC)c2
+)c (Cl)cc
+(=O) OC
+[C@@H](O) [C@@H](O)
+cc( [nH]
+CCN (C)
+3CC4CC(CC(C 4)C2)C
+nn 1</w>
+S(=O)(=O) N</w>
+OC 2=O)
+NCC (O)
+2) \
+c5 c[nH]
+) n1</w>
+NC(=O) c1cc(
+N4 CCN(CC
+e ]
+OCC (=O)NC
+N1C [C@H](C)
+CCC [C@H]1
+[C@H]3 [C@@H](CC
+CC(C) N1
+CC [C@@]1
+NC(=O) c2cn
+N(C (C
+Cl c1ccc(cc1)c2
+[C@@H]( OC
+3CCC [C@H]3
+NC(=O)[C@H](C c2ccc(O)cc2)
+C(=O)N [C@H](C
+CC(C) [C@H](NC(=O)
+CC(C) (C
+c3c( F)cc
+ncccc 3
+Cc1 n
+N4 CCCCC
+Cc1cc(C )c(
+c5 ccccc3
+4)C #N</w>
+c4ccccc4 )c5
+cn c(N
+c1 OC</w>
+ccncc 4</w>
+NC(=O) c2ccc(
+c2ccc (Cl)c(Cl)c
+\N=C( /C
+c3cc(Cl) ccc3
+5 C(=O)
+N) N
+c2 oc(cc
+O)cc 3
+6 CCCCC
+n 4C
+c4ccc s
+nc (CC
+3CCN(CC 3)C(=O)
+c2ccc (Cl)c
+( NC(=O)C
+n2 C</w>
+SC 1
+CC NC(=O)N
+NC(=O)OC (C)(C)C
+N 4CC
+[C@](C) (O)
+CC (O
+ncccc 4
+cccnc 3</w>
+)c4 )
+NC(=O) C</w>
+8 C
+( S
+1CC OCC
+c(C )c(C
+OC(=O)C 1
+)C(F)(F) F)c4
+CC c1ccc(
+c %3
+4 )C(=O)O</w>
+(=S )NC(=O)
+[C@H]3 O</w>
+NC(=O) c1cn
+CN(CC O
+Cc1cc cc(C)c1
+)c3 c2
+(O) (CC
+[C@] (C)(C
+F)cc 3
+OCC (=O)O)
+c3ccccc3 )c(
+ncc 4
+[C@]12C )
+c2 4</w>
+c3cccc4 ccccc3
+ccc( OC)cc
+O[C@@H] 4
+C [C@H]1C
+O [C@@H](C)
+F c1ccc2
+O=C( NCC
+CN(C) c1ccc(
+CN1 CCN(C
+c3ccc(cc 3)c4
+c2 oc(nn
+\C=C\ 3/
+c2c1 )
+[nH] 4</w>
+NS(=O)(=O) c1ccc(
+)c6 ccccc6
+c1ccc(cc1)C2 =N
+nc( n2)
+(O) C(=O)
+N c1cc(
+CC[C@H](C) [C@@H]1
+( N1
+ccc 7
+C(=O)N[C@@H](C c2ccccc2)
+3CCCCC 3
+c2 ncn
+CC(= CCC
+c1ccc 2CC
+COP(=O)(O) O[C@H]
+c3c( [nH]
+c2 oc(
+[C@H]( OC)
+COc1ccc( CC
+Cc1cc cc(C
+8 )
+# C</w>
+(CC =C
+\N=C\ 2/
+FC (F)(F)C
+Cl c1cccc(
+5CCCC 5</w>
+)c 9
+( NC
+c4 nc5ccccc5
+O c1c(
+)C 1</w>
+[nH] 1</w>
+NC(=O)C SC
+[C@H] 5CC
+C [C@@H](CO)
+1)c2ccccc 2</w>
+c4 )
+)C(F)(F)F )C(F)(F)F</w>
+c4 s
+NC(=O)c2 cc3
+n2 )c1</w>
+cccs 3</w>
+c( nn
+[C@H](CC (=O)N
+[C@@]2 3
+ccc (Cl)c(Cl)c
+Cc1ccc(C )c(
+CCn1 c(
+3CCOCC 3)
+O) C(=O)N
+cc(Cl) ccc2
+NC(=O)C =C
+(CC (=O)NC
+2 )cc1
+ccc 4C
+cc(cn 1)c2
+N2CCN(CC 2)c3
+c1 4</w>
+Cc1o nc(C)
+OC (C)C
+CC(C)C [C@@H]1
+N 1</w>
+c(C )c
+P(=O)( OCC
+C [C@H](C
+(C)(C)[C@@H]5CC [C@@]34C)
+F)c 2)
+(= CC(=O)O
+c1 csc(
+N(C) S(=O)(=O)
+c2cc( O)
+c1ccccc1) C(=O)
+S1 (=O)=O)
+7 )C
+c3cccc n3</w>
+(C) C(=O)N
+C(F)(F) F)
+C (N
+cc(C (=O)
+cc nc(N
+c1ccc(cc1 Cl
+[C@H](C c3ccccc3)
+nc (Cl)
+c2ccc(cc 2)c3ccccc3
+c4 occc4</w>
+[C@H](CC (C)C)
+N [C@H](C
+3 =
+CCC S
+3)C #N</w>
+c(C) c1
+[C@@] 7
+\C(=C/ 1
+\N=C\ 1/
+([H] )
+c3 c4
+=CC =CC
+ccc nc4
+CO CCN1
+nc(C (=O)N
+c1ccc(C) cc1
+[C@@H]3 O[C@H](C
+\C(=N/ O)\
+1) \
+[nH] nc(
+O c5
+F)cc 1</w>
+4 )cc3</w>
+2 3</w>
+c(C )c(
+c4cc( O)
+CC S(=O)(=O)N
+ccccc 7</w>
+\C(=C\ CC
+OC )C(=O)
+)C(=O)N[C@@H](CC (=O)N
+c4 ccccc14</w>
+ccc(F)cc 5</w>
+[C@@H]3CC CN3C(=O)
+c1ncc cc1
+cc( OC)
+( c3ccccc3)c4ccccc4
+c3ccccc3 )c2
+C(=O)N 1CC
+n3 cncn
+c(O) c(
+)C(F)(F) F)c2
+(Cl) ccc1
+c2ccc(F)cc 2</w>
+nc1 3</w>
+2CC CO
+c3ccccc3 C(=O)
+c2ccccc2) C(=O)
+[C@H](CC CCN
+c4 cc3
+)c4 cccc
+)C (C)(C)
+CCCC (C)
+c1ccccc 1CC
+nn n[nH]
+cc1 OC</w>
+cc [nH]
+[C@@]3 4C
+c2ccccc1 2)C(=O)N
+)c4 ccc(Cl)cc
+c3ccccc3) C(=O)
+CCC(CC 1)c2
+5 (CC
+[C@@H]1CC [C@H](CC
+=CC (=
+[C@H]2 [C@@H]3
+[C@@]1 (C)
+COc1ccc( NC(=O)
+c3cc( O)
+c6ccccc6 )
+c2nc( cs
+c2ccc s2)
+S(=O)(=O)N C
+O=C( NC1
+3) [N+](=O)[O-]</w>
+.OC(=O)C(F)(F)F .OC(=O)C(F)(F)F</w>
+CC [C@@H](C)
+c3ccc( N
+CC OCC
+O)[C@H](O) [C@H](O)
+2)c4 ccccc4</w>
+CO CCO
+N =N
+CC 3
+nc( NCC
+NC(=O)[C@@H](N) CC
+5 )c(
+B (O)
+cn cc
+O c1ccc(C
+O 3</w>
+NC(=O)C 2=C
+COc1ccc(cc1) C(=O)N
+c1ccc2c( c1)
+2C (C
+CC(C)(C) OC(=O)N
+\C(=N\ O)\
+O c1ccc(cc1)c2
+nc( NC(=O)
+c2C 1=O)
+F) ccc1
+CCN1 CCN(CC
+4 )C2=O</w>
+CCCC CCCCC
+c2ccc( F)c(
+(C)C )C(=O)O</w>
+3) O
+2)N 3C
+2 =NC
+N(C 1=O)
+)c4 ccc(F)cc
+c3ccccc3 )cc1</w>
+CCCN(CC C
+c2cccc(c2 )S(=O)(=O)N
+ccccc1 3</w>
+n4 )C
+)C(=O) C</w>
+5 CCNCC
+) n2</w>
+c6 ccc(cc
+O [C@H]3
+CN1 CCC(CC1)
+CC(C) [C@H](
+3 CCCCCC
+cc( o
+c3cccc (C
+CCN(C (=O)
+CC1 (CC
+CO c1n
+c3cccc (C)c3
+c2ccc(cc 2C
+CN c1nc(
+)C 1=O)
+(F) F</w>
+n 5)
+N) \
+2)c3ccc(Cl)cc 3</w>
+c1ccc (Cl)c
+[C@@]3 4
+O c2ccccc2
+)cc1 2</w>
+c3ccccc3C l</w>
+cc(Cl) ccc4
+(C)C) C</w>
+NC(=O)[C@H](C c3ccccc3)
+4 )c
+CC(C) (O)
+4CC5CC (CC(C
+c3 cs
+CC(=O) N</w>
+CO c1ccc(Cl)cc1
+1=C N(C
+) ccc1
+nc( [nH]
+1) C(=O)O</w>
+[C@@] (O)(C
+)c( c2
+NC(=O)C )C
+c3ccccc3 c2
+c5 ccncc
+CC1=C N(
+3(CC 2)
+c4cccc( F)c4
+[C@]3 (C)CC
+N1C [C@@H](C)
+O c1ccc(cc1)
+1CCN(CC 1)C(=O)
+n2 3</w>
+ccc(Cl)cc 3</w>
+CO C(=O)N1
+CCCC (C
+c3cccc n3)
+Cn1 cc(
+c5 c4</w>
+[N+](=O)[O-] )cc1</w>
+N=C( S)N
+\C=C \C=C\
+N (C)C</w>
+2)C(=O)NC 1=O</w>
+NC(=O) c3cc(
+[C@@]4 (C)CC
+CC OC
+c1C #N</w>
+CN(CC C
+4CC5CC(CC(C 5)C
+S2 (=O)=O)
+O c2cc(
+1 =
+c1ccccc1 )c2ccccc
+CC( NC(=O)
+[C@@H](O) [C@@H](O[C@@H]
+c2ccc3 OCCO
+(=O)N (C
+ccccc2 3</w>
+C(=O)N CCC
+OCC =C
+)C(=O)N [C@@H](C)
+c(Cl)cc (Cl)cc
+)c2 3</w>
+2 (C
+OS(=O)(=O) O)
+NC(=O)N CC
+C(=O)N 2CC
+c4cc (Cl)
+)C(=O)N [C@@H](CO)
+c1ccc( N
+[C@@]3 (C
+C(=O)N[C@@H](C (C)C)C(=O)N
+4 CCC(CC
+3 CCNCC
+(C c2ccccc2)
+n 2)C(=O)N
+c5ccc(cc 5
+c5cccc( c5
+c3c[nH]c4ccccc3 4)
+OC(=O) [C@H](C
+3 =C(
+C c1cccc(c1
+5 =O</w>
+2) [N+](=O)[O-]</w>
+c1cccc2 ccccc1
+C(=O) OC</w>
+2CC (=N
+c3ccccc3C 2=O</w>
+CC S(=O)(=O)
+O[C@H] 4
+=C 1)
+cc (Cl)cc
+CN 3C
+[C@@H](CC C
+c3ccc s3)
+c2ccc( NC(=O)C
+c3occc 3)
+c2ccc nc2</w>
+c%1 2
+c2ccccc 2)c3ccccc3
+4)CC 2</w>
+cn c3
+)C (C)(C)C</w>
+n c2ccccc1
+)c2C 1=O</w>
+c3c(F)cc cc3
+c4ccc nc4</w>
+nn (C
+Cc1 c(C
+c2ccc (C)cc2
+3CCN(CC 3)c4
+CC (=C)
+c2c(C 1)
+ccc(cc 3
+Cc1ccc(cc1) S(=O)(=O)
+c3ccc4ccccc4 c3
+CCC 4
+CN2 CCC
+1CCC [C@H]1
+cc( OC)c(OC
+CCN(CC )C
+c2ccc s2</w>
+c2ccccc2 )c(
+[C@@H]4CC CN4C(=O)
+[C@@H](C O
+4)CC 1</w>
+cn 1)c2
+c3ccc( O
+)C #N
+OC[C@H]1 O[C@H](
+c4ccccc4 c3
+c1cc( cc(c1
+C(=O)N (C)C
+c1nn (
+=C(C (=O)NC
+O)c( OC
+CCOC(=O)C 1=C(C)
+n1 C</w>
+c3n cc(
+c3ccc(cc 3)C(=O)N
+c1 oc(C
+N )c3
+2) n1</w>
+c( O
+[C@H](CC CNC(=N)N)
+3)c4ccc(Cl)cc 4</w>
+CN(C (=O)O
+CC1 =C(
+c6 ccc(O)cc
+CCO c1ccc(C
+I )
+c3 C(=O)
+c2c1 )N
+nc( nc3
+NC(=O) CCC
+9 C
+NC(=O) O
+CC[C@H](C) [C@H](NC(=O)
+[C@H](NC(=O)[C@H](C c1ccccc1)
+c3ccc( F)c(
+\N=C( \
+3CCC (C
+F) ccc2
+C[C@]12CC [C@H]3[C@@H](CC
+4)c5 cccc
+CCCC N1C(=O)
+CC c1cc(
+)c(C) c1
+c1c[nH] cn1)
+1 CCN(CC1)c2
+cn [nH]
+CC(=O)N 1CC
+n1 )C2
+CC CO
+c1ccc( NC(=O)N
+cc 3C
+nc 5</w>
+c3ccc( NC(=O)
+(C)(C) O
+4 )cc2
+(F)(F)C (F)(F)C
+[C@H]( N(C
+CN =C(
+C (CC
+5 )c1</w>
+c1ccc2 OCO
+[C@H]2 O
+C =
+c2ccc (Cl)c(
+CC1 CCN(CC
+4CCOCC 4)
+n2 cc(
+5 )c3
+2 )c5
+[n+] (CC
+NC(=O) c2ccc3
+CC1(C) CCC
+ccc( Br)cc
+S(=O)(=O) O)
+n2 ccc3
+Cc1cc( ccc1
+N(C) C(=O)C
+CC1 =O</w>
+3 (C
+1) O
+5 CCN(C)CC
+(CC 2=O)
+nc( nc1
+c2c( [nH]
+c1 2)c3
+2 CO
+OC(C O)C
+( OC(=O)
+c4 c(C)
+Br) cc(
+[C@]6 (C)
+Nc2 nc(N
+)C 4
+c3ccc(O)cc 3
+NC1 =
+c2ccc 3C
+(C)C )c3
+ccc 2Cl
+O=C1 N
+3)c4ccc(F)cc 4</w>
+(C)(C) O)
+CC [C@@H]1
+c4 c(O)
+c1 2)C
+C(=O)O .
+[C@H]( O[C@H]
+OCCOCC OCCOCC
+)cc 2C
+c4ccc(O)cc 4)
+ccc(F)cc 3</w>
+4)c5 ccc(cc
+[C@@](C) (O)
+c3ccncc 3</w>
+[C@](C) (O)C
+O=C(C S
+c2cc( OC)c(OC)c(OC
+c4 c5
+o nc2
+3)CC 1</w>
+CCCCCCCC CCCCCC
+( NC(=O)N
+s c2c1</w>
+\C 1=O</w>
+COc1cc(OC) cc(c1
+[ 1
+OC(=O) c1cc(
+)C2=O) cc1</w>
+)C(=O)N[C@@H](CC (C)C)C(=O)N[C@@H](CC
+( N(C
+OC 4
+c4 c(C
+nn c3
+[S e]
+P(=O)( S)
+)cc1 O</w>
+ncn c2
+nn 4
+C(=O)N[C@@H](CCCNC(=N)N) C(=O)N[C@@H](CCCNC(=N)N)
+ccncc 3</w>
+c4ccc(Cl)cc 4)
+[C@H]( NC
+O c1ccc(cc1
+CCN(C 1)c2
+2 C(=O)N
+c1) [N+](=O)[O-]</w>
+c4o ccc4
+N1 CCCC
+OC(=O)C (=C
+c2ccc(C)cc 2</w>
+CC1 CN(CC
+OC (=CC(=O)
+O=C 1CC
+3)C(=O) N</w>
+c2 )C(=O)N
+3)C 2</w>
+\C=C/C \C=C/C
+CC1 )c2
+occc 3</w>
+NC1=O) C
+c3ccc( OC)c(OC
+[C@H]( OC(=O)C
+=C (C)C)
+c4cc (C)
+)C(=O)N[C@@H](CC C(=O)O)
+Cl) CCC
+ccc (Cl)c
+Nc2 nccc(
+(Cl)c 2)
+ccccc 2</w>
+4CC CO
+nc3 c(
+c3cc nc4
+c2c( F)cc
+2CCC (C
+c2 cs
+NC(=O) CCCC
+(O) CO
+%1 4
+CC c1ccccc1
+OC(=O) c1ccccc1
+1=C (O)
+O[C@@H] 5
+nc( nc2
+S(=O)(=O)C )
+N4 CCC
+4CCCCC 4)
+5)C #N</w>
+)N (C
+NC(=O)[C@H](CC C(=O)N)NC(=O)
+[C@]2 (C
+c (Cl)c(
+c4ccc(F)cc 4)
+)N 2C
+C(=O)N CCCC
+NC(=N) NCCC
+2=C 1C
+ccc(Cl)cc 5</w>
+)c(O) c1</w>

E_coli activity prediction model/data.py ADDED Viewed

	@@ -0,0 +1,155 @@

+from rdkit import Chem
+import codecs
+import numpy as np
+import pandas as pd
+from rdkit.Chem import Descriptors
+from subword_nmt.apply_bpe import BPE
+import deepchem as dc
+import deepchem.molnet as dcm
+from rdkit import RDLogger
+from torch.utils.data import DataLoader, Dataset, Subset
+from pytorch_lightning import LightningDataModule
+lg = RDLogger.logger()
+lg.setLevel(RDLogger.CRITICAL)
+def smiles2index(s1, words2idx, bpe):
+    t1 = bpe.process_line(s1).split()
+    i1 = [words2idx[i] for i in t1]
+    return i1
+def index2multi_hot(i1, idx2word):
+    v1 = np.zeros(len(idx2word))
+    v1[i1] = 1
+    return v1
+def index2multi_hot_fg(molecule, fgroups_list):
+    v1 = np.zeros(len(fgroups_list))
+    for idx in range(len(fgroups_list)):
+        if molecule.HasSubstructMatch(fgroups_list[idx]):
+            v1[idx] = 1
+    return v1
+def smiles2vector_fgr(s1, words2idx, bpe, idx2word, fgroups_list):
+    i1 = smiles2index(s1, words2idx, bpe)
+    mfg = index2multi_hot(i1, idx2word)
+    molecule = Chem.MolFromSmiles(s1)
+    fg = index2multi_hot_fg(molecule, fgroups_list)
+    return fg, mfg
+class FsrFgDataset(Dataset):
+    def __init__(self, data, idx2word, fgroups_list, words2idx, bpe, descriptor_funcs):
+        self.mols = data.X
+        self.y = data.y
+        self.smiles = data.ids
+        self.idx2word = idx2word
+        self.fgroups_list = fgroups_list
+        self.words2idx = words2idx
+        self.bpe = bpe
+        self.descriptor_funcs = descriptor_funcs
+    def __len__(self):
+        return len(self.y)
+    def __getitem__(self, idx):
+        mol = self.mols[idx]
+        smile = self.smiles[idx]
+        target = self.y[idx]
+        fg, mfg = smiles2vector_fgr(smile, self.words2idx, self.bpe, self.idx2word, self.fgroups_list)
+        num_features = np.asarray([self.descriptor_funcs[key](mol) for key in self.descriptor_funcs.keys()])
+        return np.float32(fg), np.float32(mfg), np.float32(num_features), int(target)
+class FsrFgDataModule(LightningDataModule):
+    def __init__(self, root: str = 'Data', task_name: str = 'ecoli', batch_size: int = 8, num_workers: int = 8,
+                 pin_memory: bool = True, split_type: str = 'scaffold', num_folds: int = 5, fold_index: int = 0):
+        super().__init__()
+        self.root = root
+        self.task_name = task_name
+        self.num_workers = num_workers
+        self.pin_memory = pin_memory
+        self.batch_size = batch_size
+        self.split_type = split_type
+        self.num_folds = num_folds
+        self.fold_index = fold_index
+        self.test_fold = None
+        self.val_fold = None
+        self.train_fold = None
+        self.fgroups_list = None
+        self.descriptor_funcs = None
+        self.bpe = None
+        self.idx2word = None
+        self.words2idx = None
+        self.val_data = None
+        self.test_data = None
+        self.train_data = None
+        self.splits = None
+    def prepare_data(self) -> None:
+        df = pd.read_csv('Data/ecoli_inhibition.csv')
+        ids = df['smiles']
+        labels = df['Encoded_Activity']
+        X = [Chem.MolFromSmiles(smiles) for smiles in ids]
+        data = dc.data.DiskDataset.from_numpy(X=X, y=labels, ids=ids)
+        fgroups = pd.read_csv(self.root + '/Functional_groups_filtered.csv')
+        fgroups_list = list(map(lambda x: Chem.MolFromSmarts(x), fgroups['SMARTS'].tolist()))
+        self.fgroups_list = [i for i in fgroups_list if i]
+        self.descriptor_funcs = {name: func for name, func in Descriptors.descList}
+        vocab_path = self.root + '/codes_drug_chembl_1500.txt'
+        bpe_codes_fin = codecs.open(vocab_path)
+        self.bpe = BPE(bpe_codes_fin, merges=-1, separator='')
+        vocab_map = pd.read_csv(self.root + '/subword_units_map_drug_chembl_1500.csv')
+        self.idx2word = vocab_map['index'].values
+        self.words2idx = dict(zip(self.idx2word, range(0, len(self.idx2word))))
+        self.weights = data.w
+        if self.split_type == 'scaffold':
+            splitter = dc.splits.ScaffoldSplitter()
+            self.splits = []
+            for i in range(self.num_folds):
+                new_data = data.complete_shuffle()
+                self.splits.append((new_data, splitter.split(dataset=new_data, seed=i)))
+            self.dataset = FsrFgDataset(self.splits[self.fold_index][0], self.idx2word, self.fgroups_list, self.words2idx, self.bpe,
+                                        self.descriptor_funcs)
+            self.train_ind, self.val_ind, self.test_ind = self.splits[self.fold_index][1]
+        else:
+            splitter = dc.splits.RandomStratifiedSplitter()
+            self.splits = [splitter.split(dataset=data, seed=fold_num) for fold_num in range(self.num_folds)]
+            self.dataset = FsrFgDataset(data, self.idx2word, self.fgroups_list, self.words2idx, self.bpe,
+                                        self.descriptor_funcs)
+            self.train_ind, self.val_ind, self.test_ind = self.splits[self.fold_index]
+    def setup(self, stage=None):
+        """define train, test and validation datasets """
+        self.train_fold = Subset(self.dataset, self.train_ind)
+        self.val_fold = Subset(self.dataset, self.val_ind)
+        self.test_fold = Subset(self.dataset, self.test_ind)
+    def train_dataloader(self):
+        """returns train dataloader"""
+        loader = DataLoader(self.train_fold, batch_size=self.batch_size, shuffle=False,
+                            num_workers=self.num_workers, pin_memory=self.pin_memory, drop_last=True)
+        return loader
+    def val_dataloader(self):
+        """returns val dataloader"""
+        loader = DataLoader(self.val_fold, batch_size=1, shuffle=False,
+                            num_workers=self.num_workers, pin_memory=self.pin_memory)
+        return loader
+    def test_dataloader(self):
+        """returns test dataloader"""
+        loader = DataLoader(self.test_fold, batch_size=1, shuffle=False,
+                            num_workers=self.num_workers, pin_memory=self.pin_memory)
+        return loader

E_coli activity prediction model/epoch=22-step=5359.ckpt ADDED Viewed

	@@ -0,0 +1,3 @@

+version https://git-lfs.github.com/spec/v1
+oid sha256:1af00203a915145f052987fa39eaa8b7bf4d826d30507fa55ec47cd3b64fa96f
+size 66337521

E_coli activity prediction model/fsr_fg_model.py ADDED Viewed

	@@ -0,0 +1,75 @@

+import torch
+from torch import nn
+def make_encoder(input_dim, enc_dec_dims):
+    encoder_layers = []
+    decoder_layers = []
+    output_dim = input_dim
+    enc_shape = enc_dec_dims[-1]
+    for enc_dim in enc_dec_dims[:-1]:
+        encoder_layers.extend([nn.Linear(input_dim, enc_dim), nn.SELU()])
+        input_dim = enc_dim
+    encoder_layers.append(nn.Linear(input_dim, enc_shape))
+    enc_dec_dims = list(reversed(enc_dec_dims))
+    for dec_dim in enc_dec_dims[1:]:
+        decoder_layers.extend([nn.Linear(enc_shape, dec_dim), nn.SELU()])
+        enc_shape = dec_dim
+    decoder_layers.append(nn.Linear(enc_shape, output_dim))
+    return nn.Sequential(*encoder_layers), nn.Sequential(*decoder_layers)
+class FsrFgModel(nn.Module):
+    def __init__(self, fg_input_dim, mfg_input_dim, num_input_dim, enc_dec_dims, output_dims,
+                 num_tasks, dropout, method):
+        super(FsrFgModel, self).__init__()
+        self.method = method
+        if self.method == 'FG':
+            input_dim = fg_input_dim
+        elif self.method == 'MFG':
+            input_dim = mfg_input_dim
+        elif self.method == 'FGR':
+            input_dim = fg_input_dim + mfg_input_dim
+        else:
+            input_dim = fg_input_dim + mfg_input_dim
+        if self.method != 'FGR_desc':
+            fcn_input_dim = enc_dec_dims[-1]
+        else:
+            fcn_input_dim = num_input_dim + enc_dec_dims[-1]
+        self.encoder, self.decoder = make_encoder(input_dim, enc_dec_dims)
+        self.dropout = nn.Dropout(dropout)
+        self.predict_out_dim = num_tasks
+        self.batch_norm = nn.BatchNorm1d(fcn_input_dim)
+        layers = []
+        for output_dim in output_dims:
+            layers.extend([nn.Linear(fcn_input_dim, output_dim), nn.SELU(), nn.BatchNorm1d(output_dim)])
+            fcn_input_dim = output_dim
+        layers.extend([self.dropout, nn.Linear(fcn_input_dim, num_tasks)])
+        self.predictor = nn.Sequential(*layers)
+    def forward(self, fg=None, mfg=None, num_features=None):
+        if self.method == 'FG':
+            z_d = self.encoder(fg)
+        elif self.method == 'MFG':
+            z_d = self.encoder(mfg)
+        elif self.method == 'FGR':
+            z_d = self.encoder(torch.cat([fg, mfg], dim=1))
+        else:
+            z_d = self.encoder(torch.cat([fg, mfg], dim=1))
+        v_d_hat = self.decoder(z_d)
+        if self.method == 'FGR_desc':
+            z_d = torch.cat([z_d, num_features], dim=1)
+        output = self.predictor(z_d)
+        return output, v_d_hat

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+2585,2585,)c(O)c1,1501

E_coli activity prediction model/test_ecoli.ipynb ADDED Viewed

	@@ -0,0 +1,510 @@

+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Requirement already satisfied: rdkit in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (2022.3.5)\n",
+      "Requirement already satisfied: Pillow in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from rdkit) (9.2.0)\n",
+      "Requirement already satisfied: numpy in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from rdkit) (1.23.3)\n",
+      "Note: you may need to restart the kernel to use updated packages.\n"
+     ]
+    }
+   ],
+   "source": [
+    "pip install rdkit"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Requirement already satisfied: torch in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (1.13.1)\n",
+      "Requirement already satisfied: typing-extensions in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from torch) (4.3.0)\n",
+      "Note: you may need to restart the kernel to use updated packages.\n"
+     ]
+    }
+   ],
+   "source": [
+    "pip install torch"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Requirement already satisfied: pytorch_lightning in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (1.7.7)\n",
+      "Requirement already satisfied: fsspec[http]!=2021.06.0,>=2021.05.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pytorch_lightning) (2022.8.2)\n",
+      "Requirement already satisfied: tensorboard>=2.9.1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pytorch_lightning) (2.10.1)\n",
+      "Requirement already satisfied: torch>=1.9.* in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pytorch_lightning) (1.13.1)\n",
+      "Requirement already satisfied: torchmetrics>=0.7.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pytorch_lightning) (0.9.3)\n",
+      "Requirement already satisfied: PyYAML>=5.4 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pytorch_lightning) (6.0)\n",
+      "Requirement already satisfied: typing-extensions>=4.0.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pytorch_lightning) (4.3.0)\n",
+      "Requirement already satisfied: numpy>=1.17.2 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pytorch_lightning) (1.23.3)\n",
+      "Requirement already satisfied: tqdm>=4.57.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pytorch_lightning) (4.64.1)\n",
+      "Requirement already satisfied: pyDeprecate>=0.3.1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pytorch_lightning) (0.3.2)\n",
+      "Requirement already satisfied: packaging>=17.0 in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (from pytorch_lightning) (21.3)\n",
+      "Requirement already satisfied: requests in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (2.28.1)\n",
+      "Requirement already satisfied: aiohttp!=4.0.0a0,!=4.0.0a1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (3.8.3)\n",
+      "Requirement already satisfied: pyparsing!=3.0.5,>=2.0.2 in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (from packaging>=17.0->pytorch_lightning) (3.0.9)\n",
+      "Requirement already satisfied: google-auth-oauthlib<0.5,>=0.4.1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (0.4.6)\n",
+      "Requirement already satisfied: markdown>=2.6.8 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (3.4.1)\n",
+      "Requirement already satisfied: protobuf<3.20,>=3.9.2 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (3.19.5)\n",
+      "Requirement already satisfied: tensorboard-plugin-wit>=1.6.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (1.8.1)\n",
+      "Requirement already satisfied: grpcio>=1.24.3 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (1.49.1)\n",
+      "Requirement already satisfied: werkzeug>=1.0.1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (2.2.2)\n",
+      "Requirement already satisfied: setuptools>=41.0.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (56.0.0)\n",
+      "Requirement already satisfied: wheel>=0.26 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (0.37.1)\n",
+      "Requirement already satisfied: google-auth<3,>=1.6.3 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (2.12.0)\n",
+      "Requirement already satisfied: tensorboard-data-server<0.7.0,>=0.6.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (0.6.1)\n",
+      "Requirement already satisfied: absl-py>=0.4 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from tensorboard>=2.9.1->pytorch_lightning) (1.2.0)\n",
+      "Requirement already satisfied: colorama in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (from tqdm>=4.57.0->pytorch_lightning) (0.4.5)\n",
+      "Requirement already satisfied: attrs>=17.3.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from aiohttp!=4.0.0a0,!=4.0.0a1->fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (22.1.0)\n",
+      "Requirement already satisfied: multidict<7.0,>=4.5 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from aiohttp!=4.0.0a0,!=4.0.0a1->fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (6.0.2)\n",
+      "Requirement already satisfied: async-timeout<5.0,>=4.0.0a3 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from aiohttp!=4.0.0a0,!=4.0.0a1->fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (4.0.2)\n",
+      "Requirement already satisfied: yarl<2.0,>=1.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from aiohttp!=4.0.0a0,!=4.0.0a1->fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (1.8.1)\n",
+      "Requirement already satisfied: charset-normalizer<3.0,>=2.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from aiohttp!=4.0.0a0,!=4.0.0a1->fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (2.1.1)\n",
+      "Requirement already satisfied: aiosignal>=1.1.2 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from aiohttp!=4.0.0a0,!=4.0.0a1->fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (1.2.0)\n",
+      "Requirement already satisfied: frozenlist>=1.1.1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from aiohttp!=4.0.0a0,!=4.0.0a1->fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (1.3.1)\n",
+      "Requirement already satisfied: rsa<5,>=3.1.4 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from google-auth<3,>=1.6.3->tensorboard>=2.9.1->pytorch_lightning) (4.9)\n",
+      "Requirement already satisfied: six>=1.9.0 in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (from google-auth<3,>=1.6.3->tensorboard>=2.9.1->pytorch_lightning) (1.16.0)\n",
+      "Requirement already satisfied: pyasn1-modules>=0.2.1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from google-auth<3,>=1.6.3->tensorboard>=2.9.1->pytorch_lightning) (0.2.8)\n",
+      "Requirement already satisfied: cachetools<6.0,>=2.0.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from google-auth<3,>=1.6.3->tensorboard>=2.9.1->pytorch_lightning) (5.2.0)\n",
+      "Requirement already satisfied: requests-oauthlib>=0.7.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from google-auth-oauthlib<0.5,>=0.4.1->tensorboard>=2.9.1->pytorch_lightning) (1.3.1)\n",
+      "Requirement already satisfied: importlib-metadata>=4.4 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from markdown>=2.6.8->tensorboard>=2.9.1->pytorch_lightning) (4.12.0)\n",
+      "Requirement already satisfied: urllib3<1.27,>=1.21.1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from requests->fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (1.26.12)\n",
+      "Requirement already satisfied: idna<4,>=2.5 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from requests->fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (3.4)\n",
+      "Requirement already satisfied: certifi>=2017.4.17 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from requests->fsspec[http]!=2021.06.0,>=2021.05.0->pytorch_lightning) (2022.9.24)\n",
+      "Requirement already satisfied: MarkupSafe>=2.1.1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from werkzeug>=1.0.1->tensorboard>=2.9.1->pytorch_lightning) (2.1.1)\n",
+      "Requirement already satisfied: zipp>=0.5 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from importlib-metadata>=4.4->markdown>=2.6.8->tensorboard>=2.9.1->pytorch_lightning) (3.8.1)\n",
+      "Requirement already satisfied: pyasn1<0.5.0,>=0.4.6 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pyasn1-modules>=0.2.1->google-auth<3,>=1.6.3->tensorboard>=2.9.1->pytorch_lightning) (0.4.8)\n",
+      "Requirement already satisfied: oauthlib>=3.0.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from requests-oauthlib>=0.7.0->google-auth-oauthlib<0.5,>=0.4.1->tensorboard>=2.9.1->pytorch_lightning) (3.2.1)\n",
+      "Note: you may need to restart the kernel to use updated packages.\n"
+     ]
+    }
+   ],
+   "source": [
+    "pip install pytorch_lightning"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Requirement already satisfied: subword_nmt in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (0.3.8)Note: you may need to restart the kernel to use updated packages.\n",
+      "\n",
+      "Requirement already satisfied: tqdm in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from subword_nmt) (4.64.1)\n",
+      "Requirement already satisfied: mock in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from subword_nmt) (4.0.3)\n",
+      "Requirement already satisfied: colorama in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (from tqdm->subword_nmt) (0.4.5)\n"
+     ]
+    }
+   ],
+   "source": [
+    "pip install subword_nmt"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Requirement already satisfied: pandas in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (1.5.0)\n",
+      "Requirement already satisfied: numpy>=1.20.3 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pandas) (1.23.3)\n",
+      "Requirement already satisfied: pytz>=2020.1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pandas) (2022.2.1)\n",
+      "Requirement already satisfied: python-dateutil>=2.8.1 in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (from pandas) (2.8.2)\n",
+      "Requirement already satisfied: six>=1.5 in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (from python-dateutil>=2.8.1->pandas) (1.16.0)\n",
+      "Note: you may need to restart the kernel to use updated packages.\n"
+     ]
+    }
+   ],
+   "source": [
+    "pip install pandas"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Could not fetch URL https://pypi.org/simple/deepchem/: There was a problem confirming the ssl certificate: HTTPSConnectionPool(host='pypi.org', port=443): Max retries exceeded with url: /simple/deepchem/ (Caused by SSLError(\"Can't connect to HTTPS URL because the SSL module is not available.\")) - skipping\n",
+      "Could not fetch URL https://pypi.org/simple/pip/: There was a problem confirming the ssl certificate: HTTPSConnectionPool(host='pypi.org', port=443): Max retries exceeded with url: /simple/pip/ (Caused by SSLError(\"Can't connect to HTTPS URL because the SSL module is not available.\")) - skipping\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "WARNING: pip is configured with locations that require TLS/SSL, however the ssl module in Python is not available.\n",
+      "WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'SSLError(\"Can't connect to HTTPS URL because the SSL module is not available.\")': /simple/deepchem/\n",
+      "WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'SSLError(\"Can't connect to HTTPS URL because the SSL module is not available.\")': /simple/deepchem/\n",
+      "WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'SSLError(\"Can't connect to HTTPS URL because the SSL module is not available.\")': /simple/deepchem/\n",
+      "WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'SSLError(\"Can't connect to HTTPS URL because the SSL module is not available.\")': /simple/deepchem/\n",
+      "WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'SSLError(\"Can't connect to HTTPS URL because the SSL module is not available.\")': /simple/deepchem/\n",
+      "ERROR: Could not find a version that satisfies the requirement deepchem\n",
+      "ERROR: No matching distribution found for deepchem\n",
+      "WARNING: pip is configured with locations that require TLS/SSL, however the ssl module in Python is not available.\n"
+     ]
+    }
+   ],
+   "source": [
+    "!pip install deepchem"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 7,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Requirement already satisfied: pip in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (23.0.1)\n",
+      "Note: you may need to restart the kernel to use updated packages.\n"
+     ]
+    }
+   ],
+   "source": [
+    "pip install --upgrade pip"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Requirement already satisfied: deepchem in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (2.6.1)\n",
+      "Requirement already satisfied: scipy in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from deepchem) (1.9.1)\n",
+      "Requirement already satisfied: pandas in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from deepchem) (1.5.0)\n",
+      "Requirement already satisfied: joblib in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from deepchem) (1.2.0)\n",
+      "Requirement already satisfied: rdkit-pypi in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (from deepchem) (2022.3.5)\n",
+      "Requirement already satisfied: scikit-learn in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from deepchem) (1.1.2)\n",
+      "Requirement already satisfied: numpy>=1.21 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from deepchem) (1.23.3)\n",
+      "Requirement already satisfied: pytz>=2020.1 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from pandas->deepchem) (2022.2.1)\n",
+      "Requirement already satisfied: python-dateutil>=2.8.1 in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (from pandas->deepchem) (2.8.2)\n",
+      "Requirement already satisfied: Pillow in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from rdkit-pypi->deepchem) (9.2.0)\n",
+      "Requirement already satisfied: threadpoolctl>=2.0.0 in c:\\users\\prajwal\\appdata\\local\\programs\\python\\python39\\lib\\site-packages (from scikit-learn->deepchem) (3.1.0)\n",
+      "Requirement already satisfied: six>=1.5 in c:\\users\\prajwal\\appdata\\roaming\\python\\python39\\site-packages (from python-dateutil>=2.8.1->pandas->deepchem) (1.16.0)\n",
+      "Note: you may need to restart the kernel to use updated packages.\n"
+     ]
+    }
+   ],
+   "source": [
+    "pip install deepchem --user"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 9,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "c:\\Users\\Prajwal\\AppData\\Local\\Programs\\Python\\Python39\\lib\\site-packages\\tqdm\\auto.py:22: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
+      "  from .autonotebook import tqdm as notebook_tqdm\n"
+     ]
+    }
+   ],
+   "source": [
+    "from train_cli import FsrFgLightning\n",
+    "from rdkit import Chem\n",
+    "import codecs\n",
+    "import numpy as np\n",
+    "import pandas as pd\n",
+    "from rdkit.Chem import Descriptors\n",
+    "from subword_nmt.apply_bpe import BPE"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "c:\\Users\\Prajwal\\AppData\\Local\\Programs\\Python\\Python39\\lib\\site-packages\\torchmetrics\\utilities\\prints.py:36: UserWarning: Metric `AUROC` will save all targets and predictions in buffer. For large datasets this may lead to large memory footprint.\n",
+      "  warnings.warn(*args, **kwargs)\n"
+     ]
+    },
+    {
+     "data": {
+      "text/plain": [
+       "FsrFgLightning(\n",
+       "  (net): FsrFgModel(\n",
+       "    (encoder): Sequential(\n",
+       "      (0): Linear(in_features=5372, out_features=500, bias=True)\n",
+       "      (1): SELU()\n",
+       "      (2): Linear(in_features=500, out_features=100, bias=True)\n",
+       "    )\n",
+       "    (decoder): Sequential(\n",
+       "      (0): Linear(in_features=100, out_features=500, bias=True)\n",
+       "      (1): SELU()\n",
+       "      (2): Linear(in_features=500, out_features=5372, bias=True)\n",
+       "    )\n",
+       "    (dropout): Dropout(p=0.8, inplace=False)\n",
+       "    (batch_norm): BatchNorm1d(100, eps=1e-05, momentum=0.1, affine=True, track_running_stats=True)\n",
+       "    (predictor): Sequential(\n",
+       "      (0): Linear(in_features=100, out_features=200, bias=True)\n",
+       "      (1): SELU()\n",
+       "      (2): BatchNorm1d(200, eps=1e-05, momentum=0.1, affine=True, track_running_stats=True)\n",
+       "      (3): Linear(in_features=200, out_features=100, bias=True)\n",
+       "      (4): SELU()\n",
+       "      (5): BatchNorm1d(100, eps=1e-05, momentum=0.1, affine=True, track_running_stats=True)\n",
+       "      (6): Linear(in_features=100, out_features=50, bias=True)\n",
+       "      (7): SELU()\n",
+       "      (8): BatchNorm1d(50, eps=1e-05, momentum=0.1, affine=True, track_running_stats=True)\n",
+       "      (9): Dropout(p=0.8, inplace=False)\n",
+       "      (10): Linear(in_features=50, out_features=2, bias=True)\n",
+       "    )\n",
+       "  )\n",
+       "  (criterion): CrossEntropyLoss()\n",
+       "  (recon_loss): BCEWithLogitsLoss()\n",
+       "  (softmax): Softmax(dim=1)\n",
+       "  (train_auc): AUROC()\n",
+       "  (valid_auc): AUROC()\n",
+       "  (test_auc): AUROC()\n",
+       ")"
+      ]
+     },
+     "execution_count": 10,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "model = FsrFgLightning.load_from_checkpoint('epoch=22-step=5359.ckpt')\n",
+    "model.eval()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "def smiles2index(s1, words2idx, bpe):\n",
+    "    t1 = bpe.process_line(s1).split()\n",
+    "    i1 = [words2idx[i] for i in t1]\n",
+    "    return i1\n",
+    "\n",
+    "\n",
+    "def index2multi_hot(i1, idx2word):\n",
+    "    v1 = np.zeros(len(idx2word))\n",
+    "    v1[i1] = 1\n",
+    "    return v1\n",
+    "\n",
+    "\n",
+    "def index2multi_hot_fg(molecule, fgroups_list):\n",
+    "    v1 = np.zeros(len(fgroups_list))\n",
+    "    for idx in range(len(fgroups_list)):\n",
+    "        if molecule.HasSubstructMatch(fgroups_list[idx]):\n",
+    "            v1[idx] = 1\n",
+    "    return v1\n",
+    "\n",
+    "\n",
+    "def smiles2vector_fgr(s1, words2idx, bpe, idx2word, fgroups_list):\n",
+    "    i1 = smiles2index(s1, words2idx, bpe)\n",
+    "    mfg = index2multi_hot(i1, idx2word)\n",
+    "    molecule = Chem.MolFromSmiles(s1)\n",
+    "    fg = index2multi_hot_fg(molecule, fgroups_list)\n",
+    "    return fg, mfg"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 12,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "fgroups = pd.read_csv('Functional_groups_filtered.csv')\n",
+    "fgroups_list = list(map(lambda x: Chem.MolFromSmarts(x), fgroups['SMARTS'].tolist()))\n",
+    "fgroups_list = [i for i in fgroups_list if i]\n",
+    "descriptor_funcs = {name: func for name, func in Descriptors.descList}\n",
+    "\n",
+    "vocab_path = 'codes_drug_chembl_1500.txt'\n",
+    "bpe_codes_fin = codecs.open(vocab_path)\n",
+    "bpe = BPE(bpe_codes_fin, merges=-1, separator='')\n",
+    "vocab_map = pd.read_csv('subword_units_map_drug_chembl_1500.csv')\n",
+    "idx2word = vocab_map['index'].values\n",
+    "words2idx = dict(zip(idx2word, range(0, len(idx2word))))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 28,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "f = open('saff_gen_gpt.txt')\n",
+    "smiles = f.read().splitlines()\n",
+    "\n",
+    "\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 29,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "100%|██████████| 30/30 [00:01<00:00, 25.86it/s]\n"
+     ]
+    }
+   ],
+   "source": [
+    "from tqdm.auto import tqdm\n",
+    "import torch\n",
+    "sm = torch.nn.Softmax(dim = 1)\n",
+    "preds = []\n",
+    "probab = []\n",
+    "for smile in tqdm(smiles):\n",
+    "    fg, mfg = smiles2vector_fgr(smile, words2idx, bpe, idx2word, fgroups_list)\n",
+    "    y_pred, _ = model(fg=torch.Tensor(fg).unsqueeze(0),mfg=torch.Tensor(mfg).unsqueeze(0),num_features=None)\n",
+    "    probabilities = sm(y_pred) \n",
+    "   # print(y_pred)\n",
+    "   # print(probabilities.detach().max().item())\n",
+    "    probab.append(probabilities.detach().max().item())\n",
+    "   # print(int(torch.argmax(y_pred)))\n",
+    "    preds.append(int(torch.argmax(y_pred)))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 30,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "data = {'SMILES': smiles,'Predicted_activity':preds, 'Probability': probab}"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 31,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "pd.DataFrame(data).to_csv('moses250.csv',index=False)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 32,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "0    30\n",
+       "Name: Predicted_activity, dtype: int64"
+      ]
+     },
+     "execution_count": 32,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "pd.DataFrame(data)['Predicted_activity'].value_counts()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3.9.5 64-bit",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.5"
+  },
+  "vscode": {
+   "interpreter": {
+    "hash": "a4329ea539b1232b51730207fd9c93849c82cf9ff2a2d6356a1e6b85d15167f8"
+   }
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}

E_coli activity prediction model/train_cli.py ADDED Viewed

	@@ -0,0 +1,82 @@

+from rdkit import Chem
+import torch
+from torch import nn
+from pytorch_lightning import LightningModule
+import torchmetrics
+from fsr_fg_model import FsrFgModel
+from data import FsrFgDataModule
+from pytorch_lightning.cli import LightningCLI
+class FsrFgLightning(LightningModule):
+    def __init__(self, fg_input_dim=2786, mfg_input_dim=2586, num_input_dim=208,
+                 enc_dec_dims=(500, 100), output_dims=(200, 100, 50), num_tasks=2, dropout=0.8,
+                 method='FGR', lr=1e-4, **kwargs):
+        super(FsrFgLightning, self).__init__()
+        self.save_hyperparameters('fg_input_dim', 'mfg_input_dim', 'num_input_dim', 'enc_dec_dims',
+                                  'output_dims', 'num_tasks', 'dropout', 'method', 'lr')
+        self.net = FsrFgModel(fg_input_dim, mfg_input_dim, num_input_dim, enc_dec_dims, output_dims, num_tasks, dropout,
+                              method)
+        self.lr = lr
+        self.method = method
+        self.criterion = nn.CrossEntropyLoss()
+        self.recon_loss = nn.BCEWithLogitsLoss()
+        self.softmax = nn.Softmax(dim=1)
+        self.train_auc = torchmetrics.AUROC(num_classes=num_tasks)
+        self.valid_auc = torchmetrics.AUROC(num_classes=num_tasks)
+        self.test_auc = torchmetrics.AUROC(num_classes=num_tasks)
+    def forward(self, fg, mfg, num_features):
+        if self.method == 'FG':
+            y_pred = self.net(fg=fg)
+        elif self.method == 'MFG':
+            y_pred = self.net(mfg=mfg)
+        elif self.method == 'FGR':
+            y_pred = self.net(fg=fg, mfg=mfg)
+        else:
+            y_pred = self.net(fg=fg, mfg=mfg, num_features=num_features)
+        return y_pred
+    def configure_optimizers(self):
+        optimizer = torch.optim.AdamW(self.net.parameters(), lr=self.lr, weight_decay=0.3)
+        scheduler = torch.optim.lr_scheduler.OneCycleLR(
+            optimizer, max_lr=1e-2, total_steps=self.trainer.estimated_stepping_batches)
+        return [optimizer], [scheduler]
+    def training_step(self, batch, batch_idx):
+        fg, mfg, num_features, y = batch
+        y_pred, recon = self(fg, mfg, num_features)
+        if self.method == 'FG':
+            loss_r_pre = 1e-4 * self.recon_loss(recon, fg)
+        elif self.method == 'MFG':
+            loss_r_pre = 1e-4 * self.recon_loss(recon, mfg)
+        else:
+            loss_r_pre = 1e-4 * self.recon_loss(recon, torch.cat([fg, mfg], dim=1))
+        loss = self.criterion(y_pred, y) + loss_r_pre
+        self.train_auc(self.softmax(y_pred), y)
+        self.log('train_loss', loss, on_step=True, on_epoch=False, prog_bar=False, logger=True)
+        self.log('train_auc', self.train_auc, on_epoch=True, on_step=False, prog_bar=True, logger=True)
+        return loss
+    def validation_step(self, batch, batch_idx):
+        fg, mfg, num_features, y = batch
+        y_pred, recon = self(fg, mfg, num_features)
+        loss = self.criterion(y_pred, y)
+        self.valid_auc(self.softmax(y_pred), y)
+        self.log('val_loss', loss, on_step=False, on_epoch=True, prog_bar=True, logger=True)
+        self.log('val_auc',  self.valid_auc, on_step=False, on_epoch=True, prog_bar=True, logger=True)
+    def test_step(self, batch, batch_idx):
+        fg, mfg, num_features, y = batch
+        y_pred, recon = self(fg, mfg, num_features)
+        loss = self.criterion(y_pred, y)
+        self.test_auc(self.softmax(y_pred), y)
+        self.log('test_loss', loss, on_step=False, on_epoch=True, prog_bar=True, logger=True)
+        self.log('test_auc', self.test_auc, on_step=False, on_epoch=True, prog_bar=True, logger=True)
+if __name__ == '__main__':
+    cli = LightningCLI(model_class=FsrFgLightning, datamodule_class=FsrFgDataModule,
+                       save_config_callback=None, run=False)
+    cli.trainer.fit(cli.model, cli.datamodule)
+    cli.trainer.test(cli.model, cli.datamodule, ckpt_path='best')

Experiments/BACE/bace extract.ipynb ADDED Viewed

	@@ -0,0 +1,862 @@

+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>mol</th>\n",
+       "      <th>CID</th>\n",
+       "      <th>Class</th>\n",
+       "      <th>Model</th>\n",
+       "      <th>pIC50</th>\n",
+       "      <th>MW</th>\n",
+       "      <th>AlogP</th>\n",
+       "      <th>HBA</th>\n",
+       "      <th>HBD</th>\n",
+       "      <th>RB</th>\n",
+       "      <th>...</th>\n",
+       "      <th>PEOE6 (PEOE6)</th>\n",
+       "      <th>PEOE7 (PEOE7)</th>\n",
+       "      <th>PEOE8 (PEOE8)</th>\n",
+       "      <th>PEOE9 (PEOE9)</th>\n",
+       "      <th>PEOE10 (PEOE10)</th>\n",
+       "      <th>PEOE11 (PEOE11)</th>\n",
+       "      <th>PEOE12 (PEOE12)</th>\n",
+       "      <th>PEOE13 (PEOE13)</th>\n",
+       "      <th>PEOE14 (PEOE14)</th>\n",
+       "      <th>canvasUID</th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <th>0</th>\n",
+       "      <td>O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2c...</td>\n",
+       "      <td>BACE_1</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Train</td>\n",
+       "      <td>9.154901</td>\n",
+       "      <td>431.56979</td>\n",
+       "      <td>4.4014</td>\n",
+       "      <td>3</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5</td>\n",
+       "      <td>...</td>\n",
+       "      <td>53.205711</td>\n",
+       "      <td>78.640335</td>\n",
+       "      <td>226.855410</td>\n",
+       "      <td>107.434910</td>\n",
+       "      <td>37.133846</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>7.980170</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1</th>\n",
+       "      <td>Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(...</td>\n",
+       "      <td>BACE_2</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Train</td>\n",
+       "      <td>8.853872</td>\n",
+       "      <td>657.81073</td>\n",
+       "      <td>2.6412</td>\n",
+       "      <td>5</td>\n",
+       "      <td>4</td>\n",
+       "      <td>16</td>\n",
+       "      <td>...</td>\n",
+       "      <td>73.817162</td>\n",
+       "      <td>47.171600</td>\n",
+       "      <td>365.676940</td>\n",
+       "      <td>174.076750</td>\n",
+       "      <td>34.923889</td>\n",
+       "      <td>7.980170</td>\n",
+       "      <td>24.148668</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>24.663788</td>\n",
+       "      <td>2</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2</th>\n",
+       "      <td>S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H](...</td>\n",
+       "      <td>BACE_3</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Train</td>\n",
+       "      <td>8.698970</td>\n",
+       "      <td>591.74091</td>\n",
+       "      <td>2.5499</td>\n",
+       "      <td>4</td>\n",
+       "      <td>3</td>\n",
+       "      <td>11</td>\n",
+       "      <td>...</td>\n",
+       "      <td>70.365707</td>\n",
+       "      <td>47.941147</td>\n",
+       "      <td>192.406520</td>\n",
+       "      <td>255.752550</td>\n",
+       "      <td>23.654478</td>\n",
+       "      <td>0.230159</td>\n",
+       "      <td>15.879790</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>24.663788</td>\n",
+       "      <td>3</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>3</th>\n",
+       "      <td>S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c...</td>\n",
+       "      <td>BACE_4</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Train</td>\n",
+       "      <td>8.698970</td>\n",
+       "      <td>591.67828</td>\n",
+       "      <td>3.1680</td>\n",
+       "      <td>4</td>\n",
+       "      <td>3</td>\n",
+       "      <td>12</td>\n",
+       "      <td>...</td>\n",
+       "      <td>56.657166</td>\n",
+       "      <td>37.954151</td>\n",
+       "      <td>194.353040</td>\n",
+       "      <td>202.763350</td>\n",
+       "      <td>36.498634</td>\n",
+       "      <td>0.980913</td>\n",
+       "      <td>8.188327</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>26.385181</td>\n",
+       "      <td>4</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>4</th>\n",
+       "      <td>S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H](...</td>\n",
+       "      <td>BACE_5</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Train</td>\n",
+       "      <td>8.698970</td>\n",
+       "      <td>629.71283</td>\n",
+       "      <td>3.5086</td>\n",
+       "      <td>3</td>\n",
+       "      <td>3</td>\n",
+       "      <td>11</td>\n",
+       "      <td>...</td>\n",
+       "      <td>78.945702</td>\n",
+       "      <td>39.361153</td>\n",
+       "      <td>179.712880</td>\n",
+       "      <td>220.461300</td>\n",
+       "      <td>23.654478</td>\n",
+       "      <td>0.230159</td>\n",
+       "      <td>15.879790</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>26.100143</td>\n",
+       "      <td>5</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>...</th>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1508</th>\n",
+       "      <td>Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CCOCC1)CC)N</td>\n",
+       "      <td>BACE_1543</td>\n",
+       "      <td>0</td>\n",
+       "      <td>Test</td>\n",
+       "      <td>3.000000</td>\n",
+       "      <td>364.86969</td>\n",
+       "      <td>2.5942</td>\n",
+       "      <td>3</td>\n",
+       "      <td>2</td>\n",
+       "      <td>6</td>\n",
+       "      <td>...</td>\n",
+       "      <td>37.212799</td>\n",
+       "      <td>37.681076</td>\n",
+       "      <td>180.226410</td>\n",
+       "      <td>95.670128</td>\n",
+       "      <td>30.107586</td>\n",
+       "      <td>9.368159</td>\n",
+       "      <td>7.980170</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>1543</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1509</th>\n",
+       "      <td>Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)N</td>\n",
+       "      <td>BACE_1544</td>\n",
+       "      <td>0</td>\n",
+       "      <td>Test</td>\n",
+       "      <td>3.000000</td>\n",
+       "      <td>357.83731</td>\n",
+       "      <td>2.8229</td>\n",
+       "      <td>3</td>\n",
+       "      <td>2</td>\n",
+       "      <td>6</td>\n",
+       "      <td>...</td>\n",
+       "      <td>45.792797</td>\n",
+       "      <td>47.349350</td>\n",
+       "      <td>122.401500</td>\n",
+       "      <td>99.877144</td>\n",
+       "      <td>30.107586</td>\n",
+       "      <td>9.368159</td>\n",
+       "      <td>7.980170</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>1544</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1510</th>\n",
+       "      <td>Brc1cc(ccc1)C1CC1C=1N=C(N)N(C)C(=O)C=1</td>\n",
+       "      <td>BACE_1545</td>\n",
+       "      <td>0</td>\n",
+       "      <td>Test</td>\n",
+       "      <td>2.953115</td>\n",
+       "      <td>320.18451</td>\n",
+       "      <td>3.0895</td>\n",
+       "      <td>2</td>\n",
+       "      <td>1</td>\n",
+       "      <td>2</td>\n",
+       "      <td>...</td>\n",
+       "      <td>47.790600</td>\n",
+       "      <td>22.563574</td>\n",
+       "      <td>96.290794</td>\n",
+       "      <td>58.798935</td>\n",
+       "      <td>20.071724</td>\n",
+       "      <td>9.368159</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>6.904104</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>1545</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1511</th>\n",
+       "      <td>O=C1N(C)C(=NC(=C1)C1CC1c1cc(ccc1)-c1ccccc1)N</td>\n",
+       "      <td>BACE_1546</td>\n",
+       "      <td>0</td>\n",
+       "      <td>Test</td>\n",
+       "      <td>2.733298</td>\n",
+       "      <td>317.38440</td>\n",
+       "      <td>3.8595</td>\n",
+       "      <td>2</td>\n",
+       "      <td>1</td>\n",
+       "      <td>3</td>\n",
+       "      <td>...</td>\n",
+       "      <td>77.219978</td>\n",
+       "      <td>9.316234</td>\n",
+       "      <td>95.907784</td>\n",
+       "      <td>112.609720</td>\n",
+       "      <td>20.071724</td>\n",
+       "      <td>9.368159</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>6.904104</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>1546</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1512</th>\n",
+       "      <td>Clc1cc2nc(n(c2cc1)CCCC(=O)NCC1CC1)N</td>\n",
+       "      <td>BACE_1547</td>\n",
+       "      <td>0</td>\n",
+       "      <td>Test</td>\n",
+       "      <td>2.544546</td>\n",
+       "      <td>306.79059</td>\n",
+       "      <td>3.4271</td>\n",
+       "      <td>2</td>\n",
+       "      <td>2</td>\n",
+       "      <td>6</td>\n",
+       "      <td>...</td>\n",
+       "      <td>26.907076</td>\n",
+       "      <td>37.681076</td>\n",
+       "      <td>161.450780</td>\n",
+       "      <td>40.882919</td>\n",
+       "      <td>30.107586</td>\n",
+       "      <td>9.368159</td>\n",
+       "      <td>7.980170</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>1547</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>1513 rows × 595 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "                                                    mol        CID  Class  \\\n",
+       "0     O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2c...     BACE_1      1   \n",
+       "1     Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(...     BACE_2      1   \n",
+       "2     S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H](...     BACE_3      1   \n",
+       "3     S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c...     BACE_4      1   \n",
+       "4     S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H](...     BACE_5      1   \n",
+       "...                                                 ...        ...    ...   \n",
+       "1508          Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CCOCC1)CC)N  BACE_1543      0   \n",
+       "1509          Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)N  BACE_1544      0   \n",
+       "1510             Brc1cc(ccc1)C1CC1C=1N=C(N)N(C)C(=O)C=1  BACE_1545      0   \n",
+       "1511       O=C1N(C)C(=NC(=C1)C1CC1c1cc(ccc1)-c1ccccc1)N  BACE_1546      0   \n",
+       "1512                Clc1cc2nc(n(c2cc1)CCCC(=O)NCC1CC1)N  BACE_1547      0   \n",
+       "\n",
+       "      Model     pIC50         MW   AlogP  HBA  HBD  RB  ...  PEOE6 (PEOE6)  \\\n",
+       "0     Train  9.154901  431.56979  4.4014    3    2   5  ...      53.205711   \n",
+       "1     Train  8.853872  657.81073  2.6412    5    4  16  ...      73.817162   \n",
+       "2     Train  8.698970  591.74091  2.5499    4    3  11  ...      70.365707   \n",
+       "3     Train  8.698970  591.67828  3.1680    4    3  12  ...      56.657166   \n",
+       "4     Train  8.698970  629.71283  3.5086    3    3  11  ...      78.945702   \n",
+       "...     ...       ...        ...     ...  ...  ...  ..  ...            ...   \n",
+       "1508   Test  3.000000  364.86969  2.5942    3    2   6  ...      37.212799   \n",
+       "1509   Test  3.000000  357.83731  2.8229    3    2   6  ...      45.792797   \n",
+       "1510   Test  2.953115  320.18451  3.0895    2    1   2  ...      47.790600   \n",
+       "1511   Test  2.733298  317.38440  3.8595    2    1   3  ...      77.219978   \n",
+       "1512   Test  2.544546  306.79059  3.4271    2    2   6  ...      26.907076   \n",
+       "\n",
+       "      PEOE7 (PEOE7)  PEOE8 (PEOE8)  PEOE9 (PEOE9)  PEOE10 (PEOE10)  \\\n",
+       "0         78.640335     226.855410     107.434910        37.133846   \n",
+       "1         47.171600     365.676940     174.076750        34.923889   \n",
+       "2         47.941147     192.406520     255.752550        23.654478   \n",
+       "3         37.954151     194.353040     202.763350        36.498634   \n",
+       "4         39.361153     179.712880     220.461300        23.654478   \n",
+       "...             ...            ...            ...              ...   \n",
+       "1508      37.681076     180.226410      95.670128        30.107586   \n",
+       "1509      47.349350     122.401500      99.877144        30.107586   \n",
+       "1510      22.563574      96.290794      58.798935        20.071724   \n",
+       "1511       9.316234      95.907784     112.609720        20.071724   \n",
+       "1512      37.681076     161.450780      40.882919        30.107586   \n",
+       "\n",
+       "      PEOE11 (PEOE11)  PEOE12 (PEOE12)  PEOE13 (PEOE13)  PEOE14 (PEOE14)  \\\n",
+       "0            0.000000         7.980170         0.000000         0.000000   \n",
+       "1            7.980170        24.148668         0.000000        24.663788   \n",
+       "2            0.230159        15.879790         0.000000        24.663788   \n",
+       "3            0.980913         8.188327         0.000000        26.385181   \n",
+       "4            0.230159        15.879790         0.000000        26.100143   \n",
+       "...               ...              ...              ...              ...   \n",
+       "1508         9.368159         7.980170         0.000000         0.000000   \n",
+       "1509         9.368159         7.980170         0.000000         0.000000   \n",
+       "1510         9.368159         0.000000         6.904104         0.000000   \n",
+       "1511         9.368159         0.000000         6.904104         0.000000   \n",
+       "1512         9.368159         7.980170         0.000000         0.000000   \n",
+       "\n",
+       "      canvasUID  \n",
+       "0             1  \n",
+       "1             2  \n",
+       "2             3  \n",
+       "3             4  \n",
+       "4             5  \n",
+       "...         ...  \n",
+       "1508       1543  \n",
+       "1509       1544  \n",
+       "1510       1545  \n",
+       "1511       1546  \n",
+       "1512       1547  \n",
+       "\n",
+       "[1513 rows x 595 columns]"
+      ]
+     },
+     "execution_count": 2,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df= pd.read_csv('BACE.csv')\n",
+    "df"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df=df[df['Class']==1]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
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+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
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+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>mol</th>\n",
+       "      <th>CID</th>\n",
+       "      <th>Class</th>\n",
+       "      <th>Model</th>\n",
+       "      <th>pIC50</th>\n",
+       "      <th>MW</th>\n",
+       "      <th>AlogP</th>\n",
+       "      <th>HBA</th>\n",
+       "      <th>HBD</th>\n",
+       "      <th>RB</th>\n",
+       "      <th>...</th>\n",
+       "      <th>PEOE6 (PEOE6)</th>\n",
+       "      <th>PEOE7 (PEOE7)</th>\n",
+       "      <th>PEOE8 (PEOE8)</th>\n",
+       "      <th>PEOE9 (PEOE9)</th>\n",
+       "      <th>PEOE10 (PEOE10)</th>\n",
+       "      <th>PEOE11 (PEOE11)</th>\n",
+       "      <th>PEOE12 (PEOE12)</th>\n",
+       "      <th>PEOE13 (PEOE13)</th>\n",
+       "      <th>PEOE14 (PEOE14)</th>\n",
+       "      <th>canvasUID</th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <th>0</th>\n",
+       "      <td>O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2c...</td>\n",
+       "      <td>BACE_1</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Train</td>\n",
+       "      <td>9.154901</td>\n",
+       "      <td>431.56979</td>\n",
+       "      <td>4.4014</td>\n",
+       "      <td>3</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5</td>\n",
+       "      <td>...</td>\n",
+       "      <td>53.205711</td>\n",
+       "      <td>78.640335</td>\n",
+       "      <td>226.855410</td>\n",
+       "      <td>107.43491</td>\n",
+       "      <td>37.133846</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>7.980170</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1</th>\n",
+       "      <td>Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(...</td>\n",
+       "      <td>BACE_2</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Train</td>\n",
+       "      <td>8.853872</td>\n",
+       "      <td>657.81073</td>\n",
+       "      <td>2.6412</td>\n",
+       "      <td>5</td>\n",
+       "      <td>4</td>\n",
+       "      <td>16</td>\n",
+       "      <td>...</td>\n",
+       "      <td>73.817162</td>\n",
+       "      <td>47.171600</td>\n",
+       "      <td>365.676940</td>\n",
+       "      <td>174.07675</td>\n",
+       "      <td>34.923889</td>\n",
+       "      <td>7.980170</td>\n",
+       "      <td>24.148668</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>24.663788</td>\n",
+       "      <td>2</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2</th>\n",
+       "      <td>S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H](...</td>\n",
+       "      <td>BACE_3</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Train</td>\n",
+       "      <td>8.698970</td>\n",
+       "      <td>591.74091</td>\n",
+       "      <td>2.5499</td>\n",
+       "      <td>4</td>\n",
+       "      <td>3</td>\n",
+       "      <td>11</td>\n",
+       "      <td>...</td>\n",
+       "      <td>70.365707</td>\n",
+       "      <td>47.941147</td>\n",
+       "      <td>192.406520</td>\n",
+       "      <td>255.75255</td>\n",
+       "      <td>23.654478</td>\n",
+       "      <td>0.230159</td>\n",
+       "      <td>15.879790</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>24.663788</td>\n",
+       "      <td>3</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>3</th>\n",
+       "      <td>S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c...</td>\n",
+       "      <td>BACE_4</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Train</td>\n",
+       "      <td>8.698970</td>\n",
+       "      <td>591.67828</td>\n",
+       "      <td>3.1680</td>\n",
+       "      <td>4</td>\n",
+       "      <td>3</td>\n",
+       "      <td>12</td>\n",
+       "      <td>...</td>\n",
+       "      <td>56.657166</td>\n",
+       "      <td>37.954151</td>\n",
+       "      <td>194.353040</td>\n",
+       "      <td>202.76335</td>\n",
+       "      <td>36.498634</td>\n",
+       "      <td>0.980913</td>\n",
+       "      <td>8.188327</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>26.385181</td>\n",
+       "      <td>4</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>4</th>\n",
+       "      <td>S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H](...</td>\n",
+       "      <td>BACE_5</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Train</td>\n",
+       "      <td>8.698970</td>\n",
+       "      <td>629.71283</td>\n",
+       "      <td>3.5086</td>\n",
+       "      <td>3</td>\n",
+       "      <td>3</td>\n",
+       "      <td>11</td>\n",
+       "      <td>...</td>\n",
+       "      <td>78.945702</td>\n",
+       "      <td>39.361153</td>\n",
+       "      <td>179.712880</td>\n",
+       "      <td>220.46130</td>\n",
+       "      <td>23.654478</td>\n",
+       "      <td>0.230159</td>\n",
+       "      <td>15.879790</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>26.100143</td>\n",
+       "      <td>5</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>...</th>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>789</th>\n",
+       "      <td>Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)...</td>\n",
+       "      <td>BACE_821</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Test</td>\n",
+       "      <td>7.000000</td>\n",
+       "      <td>457.57581</td>\n",
+       "      <td>3.8757</td>\n",
+       "      <td>2</td>\n",
+       "      <td>3</td>\n",
+       "      <td>9</td>\n",
+       "      <td>...</td>\n",
+       "      <td>32.844196</td>\n",
+       "      <td>68.638565</td>\n",
+       "      <td>260.466370</td>\n",
+       "      <td>108.20742</td>\n",
+       "      <td>23.302103</td>\n",
+       "      <td>7.980170</td>\n",
+       "      <td>8.188327</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>24.663788</td>\n",
+       "      <td>821</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>790</th>\n",
+       "      <td>Fc1ccc(cc1OCCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC...</td>\n",
+       "      <td>BACE_822</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Test</td>\n",
+       "      <td>7.000000</td>\n",
+       "      <td>439.40341</td>\n",
+       "      <td>4.4032</td>\n",
+       "      <td>4</td>\n",
+       "      <td>0</td>\n",
+       "      <td>9</td>\n",
+       "      <td>...</td>\n",
+       "      <td>25.739992</td>\n",
+       "      <td>48.511223</td>\n",
+       "      <td>89.019829</td>\n",
+       "      <td>138.51161</td>\n",
+       "      <td>36.094353</td>\n",
+       "      <td>8.951914</td>\n",
+       "      <td>7.980170</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>6.970751</td>\n",
+       "      <td>822</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>791</th>\n",
+       "      <td>O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C)N</td>\n",
+       "      <td>BACE_823</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Test</td>\n",
+       "      <td>7.000000</td>\n",
+       "      <td>347.37390</td>\n",
+       "      <td>0.2846</td>\n",
+       "      <td>5</td>\n",
+       "      <td>0</td>\n",
+       "      <td>3</td>\n",
+       "      <td>...</td>\n",
+       "      <td>25.739992</td>\n",
+       "      <td>13.182580</td>\n",
+       "      <td>127.748380</td>\n",
+       "      <td>97.01915</td>\n",
+       "      <td>44.097675</td>\n",
+       "      <td>3.271739</td>\n",
+       "      <td>7.980170</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>823</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>792</th>\n",
+       "      <td>FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c...</td>\n",
+       "      <td>BACE_824</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Test</td>\n",
+       "      <td>7.000000</td>\n",
+       "      <td>434.44131</td>\n",
+       "      <td>2.6596</td>\n",
+       "      <td>5</td>\n",
+       "      <td>0</td>\n",
+       "      <td>4</td>\n",
+       "      <td>...</td>\n",
+       "      <td>42.899986</td>\n",
+       "      <td>32.988831</td>\n",
+       "      <td>58.408638</td>\n",
+       "      <td>173.93533</td>\n",
+       "      <td>57.899143</td>\n",
+       "      <td>3.271739</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>-1.273524</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>824</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>793</th>\n",
+       "      <td>S1(=O)(=O)CC(Cc2cc(OCCOC)c(N)c(F)c2)C(O)C([NH2...</td>\n",
+       "      <td>BACE_825</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Test</td>\n",
+       "      <td>7.000000</td>\n",
+       "      <td>509.65369</td>\n",
+       "      <td>1.7831</td>\n",
+       "      <td>4</td>\n",
+       "      <td>3</td>\n",
+       "      <td>10</td>\n",
+       "      <td>...</td>\n",
+       "      <td>56.657166</td>\n",
+       "      <td>27.648426</td>\n",
+       "      <td>167.337080</td>\n",
+       "      <td>231.51552</td>\n",
+       "      <td>36.498634</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>8.188327</td>\n",
+       "      <td>0.000000</td>\n",
+       "      <td>24.663788</td>\n",
+       "      <td>825</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>691 rows × 595 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "                                                   mol       CID  Class  \\\n",
+       "0    O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2c...    BACE_1      1   \n",
+       "1    Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(...    BACE_2      1   \n",
+       "2    S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H](...    BACE_3      1   \n",
+       "3    S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c...    BACE_4      1   \n",
+       "4    S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H](...    BACE_5      1   \n",
+       "..                                                 ...       ...    ...   \n",
+       "789  Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)...  BACE_821      1   \n",
+       "790  Fc1ccc(cc1OCCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC...  BACE_822      1   \n",
+       "791    O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C)N  BACE_823      1   \n",
+       "792  FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c...  BACE_824      1   \n",
+       "793  S1(=O)(=O)CC(Cc2cc(OCCOC)c(N)c(F)c2)C(O)C([NH2...  BACE_825      1   \n",
+       "\n",
+       "     Model     pIC50         MW   AlogP  HBA  HBD  RB  ...  PEOE6 (PEOE6)  \\\n",
+       "0    Train  9.154901  431.56979  4.4014    3    2   5  ...      53.205711   \n",
+       "1    Train  8.853872  657.81073  2.6412    5    4  16  ...      73.817162   \n",
+       "2    Train  8.698970  591.74091  2.5499    4    3  11  ...      70.365707   \n",
+       "3    Train  8.698970  591.67828  3.1680    4    3  12  ...      56.657166   \n",
+       "4    Train  8.698970  629.71283  3.5086    3    3  11  ...      78.945702   \n",
+       "..     ...       ...        ...     ...  ...  ...  ..  ...            ...   \n",
+       "789   Test  7.000000  457.57581  3.8757    2    3   9  ...      32.844196   \n",
+       "790   Test  7.000000  439.40341  4.4032    4    0   9  ...      25.739992   \n",
+       "791   Test  7.000000  347.37390  0.2846    5    0   3  ...      25.739992   \n",
+       "792   Test  7.000000  434.44131  2.6596    5    0   4  ...      42.899986   \n",
+       "793   Test  7.000000  509.65369  1.7831    4    3  10  ...      56.657166   \n",
+       "\n",
+       "     PEOE7 (PEOE7)  PEOE8 (PEOE8)  PEOE9 (PEOE9)  PEOE10 (PEOE10)  \\\n",
+       "0        78.640335     226.855410      107.43491        37.133846   \n",
+       "1        47.171600     365.676940      174.07675        34.923889   \n",
+       "2        47.941147     192.406520      255.75255        23.654478   \n",
+       "3        37.954151     194.353040      202.76335        36.498634   \n",
+       "4        39.361153     179.712880      220.46130        23.654478   \n",
+       "..             ...            ...            ...              ...   \n",
+       "789      68.638565     260.466370      108.20742        23.302103   \n",
+       "790      48.511223      89.019829      138.51161        36.094353   \n",
+       "791      13.182580     127.748380       97.01915        44.097675   \n",
+       "792      32.988831      58.408638      173.93533        57.899143   \n",
+       "793      27.648426     167.337080      231.51552        36.498634   \n",
+       "\n",
+       "     PEOE11 (PEOE11)  PEOE12 (PEOE12)  PEOE13 (PEOE13)  PEOE14 (PEOE14)  \\\n",
+       "0           0.000000         7.980170         0.000000         0.000000   \n",
+       "1           7.980170        24.148668         0.000000        24.663788   \n",
+       "2           0.230159        15.879790         0.000000        24.663788   \n",
+       "3           0.980913         8.188327         0.000000        26.385181   \n",
+       "4           0.230159        15.879790         0.000000        26.100143   \n",
+       "..               ...              ...              ...              ...   \n",
+       "789         7.980170         8.188327         0.000000        24.663788   \n",
+       "790         8.951914         7.980170         0.000000         6.970751   \n",
+       "791         3.271739         7.980170         0.000000         0.000000   \n",
+       "792         3.271739         0.000000        -1.273524         0.000000   \n",
+       "793         0.000000         8.188327         0.000000        24.663788   \n",
+       "\n",
+       "     canvasUID  \n",
+       "0            1  \n",
+       "1            2  \n",
+       "2            3  \n",
+       "3            4  \n",
+       "4            5  \n",
+       "..         ...  \n",
+       "789        821  \n",
+       "790        822  \n",
+       "791        823  \n",
+       "792        824  \n",
+       "793        825  \n",
+       "\n",
+       "[691 rows x 595 columns]"
+      ]
+     },
+     "execution_count": 4,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "\n",
+    "df"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import numpy as np\n",
+    "np.savetxt(r'bace.txt', df.mol.values, fmt='%s')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.5"
+  },
+  "orig_nbformat": 4,
+  "vscode": {
+   "interpreter": {
+    "hash": "a4329ea539b1232b51730207fd9c93849c82cf9ff2a2d6356a1e6b85d15167f8"
+   }
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

Experiments/BACE/bace.csv ADDED Viewed

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Experiments/BACE/bace.txt ADDED Viewed

	@@ -0,0 +1,691 @@

+O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C
+Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]C[C@H](OCCC)C1
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
+S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C
+S1(=O)C[C@@H](Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+S(=O)(=O)(CCCCC)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)CC)Cc1cc(F)cc(F)c1
+Fc1c2c(ccc1)[C@@]([NH+]=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#CC
+O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
+O=C1N(CCCC1)C(C)(C)[C@@H]1C[C@@H](CCC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](Oc2ccccc2)C1
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1
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+O1C[C@]2(N=C1N)c1cc(ccc1Oc1c2cc(OCC(C)C)cc1)-c1cncnc1
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+O=C(NCC1CCCCC1)[C@@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CCC
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+O(C)c1c(cc(cc1C)[C@@]1([NH+]=C(N)C(=N1)C)c1cc(ccc1)-c1cncnc1)C
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@]1(CCc2n[nH]cc2C1)c1cc(ccc1)C(C)(C)C
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C
+O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C(F)(F)F)[C@@H]1F)N)C
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[C@@H](C1)C\C=C\C=C/C
+Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C
+S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C
+O1c2ncc(cc2[C@@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)[C@H](OC)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
+O1CCCCNc2cc(cc(c2)C(=O)N[C@@H](Cc2cc1ccc2)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)COC
+O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCc3cc(C2)ccc3)CC12CCC2
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C#N)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF
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+Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
+Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1
+O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)CC=1CCC=CC=1
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+Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
+S1(=O)(=O)N(c2cc(cc3N(CCN(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
+O=C1N(Cc2ccc(cc2)CN2C[C@@H](NC2=O)CCC)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N
+O1Cc2cc(cc(c2)C(=O)N[C@H](CCc2cc(C[C@]([NH3+])(C)C1=O)ccc2)c1ccccc1)-c1ccccc1C#N
+S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)[C@]([NH3+])(Cc1ccccc1)C)C(=O)N[C@H](C)c1ccc(F)cc1)C
+O=C1N[C@@H](C[C@@H](CCCCCCCCC(=O)N(C)[C@H]1C)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)C
+O=C1N(C)C(=N[C@]1(c1cc(nc(c1)CC)CC)c1cc(ccc1)-c1cncnc1)N
+O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CCCC(C)C)(C)C)Cc1ccccc1
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+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])COc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C
+O=C(N[C@H](C(=O)[O-])C)[C@@H]1CCC[C@H]1[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C
+FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(NCC)c1)Cc1ccccc1
+O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C(F)(F)F)[C@@H]1F)N)C
+Fc1c(cccc1OC)-c1cc(ccc1)[C@]1([NH+]=C(N2CC(F)(F)CN=C12)N)c1ccncc1
+O=C(N[C@H]([C@H](O)C[NH2+][C@H]1CC(Cc2nn(cc12)CC(C)(C)C)(C)C)Cc1ccccc1)C
+Clc1cc(cc(Cl)c1NC(=O)C)CNC(NC(=O)Cn1c2cc(ccc2cc1)C#N)=N
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)(C)C
+O=C1N(C)C(=N[C@@]12CC(Cc1c2cc(cc1)-c1cncnc1)(C)C)N
+O(C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N([C@@H](CCC(=O)N)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(OC)=O)C)C)Cc1ccccc1)C
+S1(=O)(=O)C[C@@H](Cc2cc(C[C@H](O)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)CF
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C
+S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)CC(C)C)C
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C(F)F
+O=C1N(CC[C@]12[N@H+](CCC2)CCC)[C@H](C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1)C
+S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(-n2nccc2)ccc1
+O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1ccncc1)N
+s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)[C@@H]1[NH2+]C(N(C)C1=O)(C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1)C
+O=C(N)CC[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)[O-])C)C)CC1CCCCC1
+O=C(NC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
+FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1C=C(N2CCCC2=O)C(=O)N(C=1)C1CCCC1)Cc1ccccc1
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)CF
+FC1(F)CN2C(=NC1)[C@]([NH+]=C2N)(c1cc(ccc1)C#CCOC)c1ccc(OC(F)F)cc1
+O1C[C@H](NC(=O)c2cc(cc(c2)[C@@H](O)[NH2+][C@H](C\C=C\C1)c1ccccc1)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C
+[NH+]=1[C@](N=C(C)C=1N)(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC
+O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC)N
+O1c2c(cc(cc2)-c2cc(ccc2)C#N)[C@]2(N=C(N)N(C)C2=O)CC1(C)C
+O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)Cc1ccccc1
+Clc1ccc(nc1)C(=O)Nc1cc([C@]2([NH+]=C(N)[C@@H]3[C@H](C2)C3)C)c(F)cc1
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)c1ccccc1)C
+S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)c(O)cc2)C)CN1C)c1cc(F)ccc1
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cncnc2)cc1
+OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C
+S(=O)(=O)(CC(NC(OCn1nc(cc1C)C)=O)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCC(C)C)C)CC(C)C)C
+OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])CC(C)C)CC(=O)[O-])CC(C)C)CC(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)C(O)C1[NH2+]CC(Oc2ccccc2)C1
+S(=O)(=O)(N1CC([NH2+]CC1)C(O)C(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)Cc1cc(F)cc(F)c1)c1cc(ccc1)C
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
+OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1nc(OC)ccc1)-c1cc(ccc1)C#N
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NC(C)C)C)CC(C)C)C(=O)NC(C)c1ccccc1)C
+Clc1cc(sc1C1(NC(=[NH2+])N(C)C(=O)C1)C)-c1cc(cnc1)C#CC
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)NC(C)c1ccccc1)C
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)C(=O)c1ccccc1)-c1cc(ccc1)C#N
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1OC)-c1cc(ccc1)C#N
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OCCOC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
+O=C1N(C)C(=[NH2+])NC1(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1C#N)-c1cc(ccc1)C#N
+O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)(O)C[NH2+]C1CCOCC1)C
+Clc1cc(cc(C)c1NC(=O)C)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C[NH2+]C(C(O)C)C(=O)NCC(C)C)C(=O)NC(C)c1ccccc1)C
+O1CCCCCCNC(=O)CC(NC(=O)C(NC1=O)C(C)C)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)CC(C)C
+Fc1ccc(NC(=O)C(CC([NH3+])C(NC(=O)c2cc(ccc2)C(=O)N(CCC)CCC)Cc2ccccc2)C)cc1
+Fc1c2c(ccc1)C([NH+]=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)F
+Clc1cc(cc(Cl)c1N)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N
+s1cc(cc1C1(N=C(N)N(C)C(=O)C1)C)-c1cc(ccc1)C#N
+Clc1cc(cnc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)C1CC1
+s1c(ccc1-c1cc(C#N)c(F)cc1)C12N=C(N)N(C)C(=O)C1CN(C2)c1ccccc1
+O(C)c1cc(ccc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)c1ccccc1
+O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C
+O(C)c1cc(ccc1)CN1CC(NC1=O)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1
+O=C1N(C)C(=[NH2+])NC1(c1cc(ccc1)-c1cccnc1)c1ccccc1
+O(c1cc2CN(C(CCC(=O)N(C)C3CCCCC3)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
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+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(nc(c1)CC)CC
+Clc1ccc(N(S(=O)(=O)C)c2cc(ccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C(=O)NC2CCCCC2)C)cc1
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+FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
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+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCCCO
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+FC(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
+O1CCC(CC1)CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ccc(F)cc2)C1
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+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCCC
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+S(=O)(=O)(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccccc1
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(OC)cc1)C
+Clc1cc(N(S(=O)(=O)C)c2cc(ccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C(=O)NC2CCCCC2)C)cc(Cl)c1
+Clc1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N
+O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)CCc1ccccc1)Cc1ccccc1
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+S(=O)(=O)(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1
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+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
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+S(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccccc1
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+S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)-c1ccccc1)c1ccccc1)C
+Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(F)ccc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
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+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1
+FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cc(OC)cnc1)c1ccc(OC(F)F)cc1
+FC(F)(F)Oc1ccc(cc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCc2nc(ncc2C1)N)c1cc(ccc1)C(C)(C)C
+S(=O)(=O)(CC)c1cc(cc(N(S(=O)(=O)C)c2ccccc2)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCCC2)N)C)c(F)cc1
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C
+S(=O)(=O)(N(c1ccccc1)c1nccc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
+O=C(C)c1ccccc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N
+s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)C#CC)CC12CCC2)CC(C)(C)C
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)(C)C)C
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C
+Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cncnc1
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CC(O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CC
+O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)C
+s1ccnc1-c1cc(ccc1)CC(NC(=O)C(OCC)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
+O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(cc1)CCC)-c1cncnc1
+S(=O)(=O)(N(c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)c1ccccc1)C
+O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OCCC
+Clc1cc(C)c(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1OC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCc2c1cc(OC)cc2
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC(=O)NCC1)c1cc(ccc1)C(C)(C)C
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1cc(OC)ccc1)C
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
+O=C1N(C)C(=NC12CC(Cc1c2cc(cc1)-c1cc(ccc1)C#N)(C)C)N
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc(OC)c(OC)cc2)CC12CCC2)CC(C)(C)C
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2ncn(c2c1)CC)Cc1ccccc1
+S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NO)CC1)c1cc(ccc1)C(C)(C)C
+O1CCCCNc2cc(N3C=COC3)cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
+Clc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C(F)F
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(NC(=O)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)F)Cc1ccccc1)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)CC
+Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
+Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cc1)C([NH3+])(Cc1ccccc1)C)C
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C(F)(F)F)C
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C\C1CC1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\COC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCOC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCOC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C[C@H](O)C
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC2CC2)ccc1
+Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
+Fc1ccc(cc1C#CCF)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
+O=C(NCc1ccccc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)(C)C)N
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC1CCCCC1)N
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(C)C
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)(C)C
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(CC)CC
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C1CCCC1
+O1CCCC1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+S(=O)(=O)(N(c1ccccc1)c1cc(cnc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(F)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C
+FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
+Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+Clc1cc(cc(Cl)c1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccc(OC)cc1
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCCOc3cc2)CC12CCC2)CC(C)(C)C
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CC)Cc1ccccc1)C
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)Cc1ccccc1
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C
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+O=C1N(CCC1)C(C)(C)C1CC(CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1cccnc1)C
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+S(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1
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+O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(C)C
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)nc2)ccc1F)N
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+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1
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+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)C)c1ccccc1)C
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
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+FC(F)Oc1cc(ccc1OC(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
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+O=C(N1CCC(CC1C1CCCCC1)c1ccccc1)C1C[NH2+]CC12CCCc1nc(ccc12)C
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+Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1
+FCC\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
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+O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC(F)(F)C(F)F)cc2)ccc1F)N
+S1(=O)(=O)N(CCCC1)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(O)C
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(O)C)C
+S1(=O)(=O)CC(Cc2cc(OCCF)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+S1(=O)(=O)CC(Cc2cc(OC(C)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
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+S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(F)(F)F)ccc2)C1
+Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)C#N
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1
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+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)CCOC2)C)c(F)cc1
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)NC1)c1cc(ccc1)C(C)(C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)C
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2ccc(cc2)C#C)CC12CCC2)CC(C)(C)C
+S1c2c(cc(cc2)-c2cc(ccc2)C#N)C2(N=C(N)N(C)C2=O)CC1(C)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CC)C
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)=C)c1cc(ccc1)C(C)(C)C
+S1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
+Fc1ncc(cc1)C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C)c1cc(ccc1)C(C)(C)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CCF)Cc1ccccc1)C
+O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)C)COC
+O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCCC1)c1cc(ccc1)C(C)(C)C)COC
+O(CC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+O(CCC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+O(CCCC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+Fc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+Fc1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC#N
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCOC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCO
+S(C(C)C)C(NC(=O)C(C(C)C)CC(O)C1NC(=O)c2cc(N(S(=O)(=O)C)C)cc(c2)C(=O)NC(c2cc(COC1)ccc2)C)C(=O)NCc1ccccc1
+O=C(NCc1nccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCF
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)cc2)ccc1F)N
+S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
+S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C[NH+](C)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2OC)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
+Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
+Brc1cc(cc(F)c1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
+S1(=O)(=O)CC(Cc2cc(OCCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)C#CCCOC)c1ccc(OC(F)F)cc1
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC(F)(F)F)cc2)ccc1F)N
+Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cc(cc2)C#N)cc1
+FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)C#COCCCF)c1ccc(OC(F)F)cc1
+S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C
+S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N/OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
+O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)COC
+O(C(C)C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
+Fc1cc(cc(F)c1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
+Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
+FC(F)(F)CCCc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+Brc1cc(ccc1OC(=O)NC)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+Fc1ccc(OC)cc1-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)C)c1cc(ccc1)-c1cncnc1
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCOCC1)c1cc(ccc1)C(C)(C)C
+S1(=O)(=O)CC(Cc2cc(F)c(NC(=O)C[NH+](C)C)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Oc1ccc(cc1-c1cc(cnc1)C#CC)C1(N=C(C)C(=N1)N)C1CC1
+Fc1cc(cc(OC)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)c3c(C2)cccc3)C)c(F)cc1
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(C)c(NCC)c1)Cc1ccccc1
+FC(F)(F)c1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2nccn2C)CC12CCC2)CC(C)(C)C
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(F)cc2)C(O)C[NH2+]Cc1cc(OC)ccc1
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(F)cc2)ccc1F)N
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
+O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C)COC
+Clc1cnc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1
+O1c2c(cc(cc2)-c2cc(OC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC)cc1
+O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
+O(c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1)C1CCCC1
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(C)C)N
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1nccnc1)c1ccncc1)N
+Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1
+Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(=O)[O-])C(O)C[NH2+]Cc1cc(OC)ccc1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C1CCCC1)N
+s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
+Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1
+O1c2c(cc(cc2)-c2cc(OCC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C
+s1ccnc1-c1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c1F
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2ncccc2)CC1)c1cc(ccc1)C(C)(C)C
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCOC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+S1(=O)(=O)N(CCCC1)c1cc(ccc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1
+FC(F)(F)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+S(=O)(=O)(N(C)c1cc(ccc1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C
+S1(=O)(=O)CC(Cc2cc(OCCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
+S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C
+Fc1ccccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(OC)c1)C(C)(C)C
+S1(=O)(=O)CC(Cc2cc(CC(OC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1nc(C)c(OC)c(c1)C
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)(F)F)Cc1ccccc1)C
+S1(=O)(=O)CC(Cc2cc(-c3occc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Brc1cc2n(ccc2cc1)CC(=O)NC(=[NH2+])NCc1cc(Cl)c(NC(=O)C)c(Cl)c1
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(OCC)c(OCC)cc1
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCC2)N)c1ccc(OC(F)(F)F)cc1
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCCC2)N)c1ccc(OC(F)(F)F)cc1
+O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C)N
+FCCCC(=O)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+FCCC[C@@H](F)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
+Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C(C)C
+s1cc(cc1CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
+Clc1scc(c1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(C)C)ccc2)C1
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC
+O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)c1cc(ccc1)C(C)C)C
+s1ccnc1NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C
+S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC1CCOCC1)Cc1ccccc1)(=O)=O
+Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C1CC1
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2occ(c2c1)CC)Cc1ccccc1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C)ccc1F)N
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOC1
+O=C(NCc1cccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
+Fc1c(cccc1OC)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1
+S1(=O)(=O)N(CCCC1)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C
+O(C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+O1CCOc2c1cc(cc2)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCCC
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\C1CC1
+s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(F)cc1
+s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1nccnc1
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC
+O(C)c1ccc(cc1)C1(N=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cccnc1
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCc2nc(ncc2C1)C)c1cc(ccc1)C(C)(C)C
+S(=O)(=O)(Nc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C
+S1(=O)(=O)CC(Cc2cc(C3CC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(O)C1
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3C(C2)C3)C)c(F)cc1
+O(C)c1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N
+O(C)c1ccc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1
+Fc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
+O(C)c1ccc(cc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NOC)CC1)c1cc(ccc1)C(C)(C)C
+o1cccc1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
+O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1cc(ncc1)C)N
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)=C
+Fc1ccc(cc1OCCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C)N
+FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1
+S1(=O)(=O)CC(Cc2cc(OCCOC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1

Experiments/BACE/outputs/FSR/bace_fsr.txt ADDED Viewed

	@@ -0,0 +1,100 @@

+CCn1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)C(C)C2=O)cn1
+Nc1nc2ccccc2cc1CCC(=O)NCC1CCCCC1
+COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1OC
+CN1C(=O)CC(C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
+CC1=N[C](c2cccc(-c3cncc(C#N)c3)c2)C(=O)N1C
+CCn1cc(C2(c3cccc(-c4nccs4)c3)N=C(N)N(C)C2=O)cn1
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+COc1cc(C)cc(C[N+]2CCC(NC(=O)c3ccc(S(N)(=O)=O)cc3C)CC2)c1OC(C)C
+CC(C)CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
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+CCOc1ccc(-c2nsc(C)c2C(=O)NC(N)NCc2cc(C)c(NC(C)=O)c(C)c2)cc1
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+Cc1ccoc1-c1ccc2c(n1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O
+NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(-c3cncnc3)c2)c2ccccc21
+NC1=NC(c2cccc(-c3cccnc3)c2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
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+NC1=[N+]C(c2cccc(-c3cccnc3)c2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21
+COc1ccc(C2(c3cccc(-c4cncnc4)c3)[N+]=C(N)N3CCCN=C32)cc1C
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+COc1ccc(C2(c3cccc(-c4cncnc4)c3)[N+]=C(N)N3CCCN=C32)cc1OC
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+NC1=[N+]C(c2cccc(-c3ccccc3)c2)(c2ccnc(C3CC3)c2)C2=NCCCN21
+CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4)cc32)N=C1N
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+CCn1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cn1
+CCCCCCCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(C)N(C)C2=O)cn1
+CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
+CC1(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)[C]COC(N)=N1
+COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
+CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3)c2)N=C1N
+CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
+CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4)cc32)N=C1N
+NC1=[N+]C(c2cccc(-c3cccnc3)c2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21
+CC(C)CCCCCCCCCCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
+COc1ccc(C2(c3cccc(-c4ccncc4)c3)N=C(N)N(C)C2=O)cc1C
+CCC(CC)Cn1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cn1
+COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
+CCCc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc(C)n1
+CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccnc3)c2)N=C1N
+CCn1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cn1
+CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
+COc1ccc(C2(c3cccc(-c4cncnc4)c3)[N+]=C(N)N3CCCN=C32)cc1
+CCC(=O)Oc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC
+COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
+NC1=[N+]C(c2ccncc2)(c2cccc(-c3cccnc3)c2)C2=NCCCN21
+COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
+CN1C(=O)C(c2cccc(-c3ccccc3)c2)(C2CCCCCCCCCCCCCCCC2)N=C1N
+COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1
+CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4)cc32)N=C1N
+CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3)c2)N=C1N
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+CN1C(=O)C(c2ccsc2)(c2cccc(-c3cncnc3)c2)N=C1N
+COc1ccc(C2(c3cccc(-c4cncnc4)c3)[N+]=C(N)N3CCCN=C32)cc1C
+COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
+CC(C)Cn1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cn1
+NC1=[N+]C(c2ccsc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21
+CCC(C)Cn1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cn1
+CCn1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cn1
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+COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
+COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
+CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CCCCC3)c2)N=C1N
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+CCn1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cn1
+CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3)c2)N=C1N
+CCn1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cn1
+CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3)c2)N=C1N
+Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1
+CC(C)Cn1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cn1
+CC(C)n1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
+CN1C(=O)C(c2ccsc2)(c2cccc(-c3cncnc3)c2)N=C1N
+COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C

Experiments/BACE/outputs/bace probab.ipynb ADDED Viewed

	@@ -0,0 +1,92 @@

+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df = pd.read_csv('bbbp_fsr_probab.csv')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "(array([ 1.,  0.,  0.,  0.,  2.,  2.,  2.,  2.,  6.,  3., 10.,  5.,  7.,\n",
+       "        12., 10., 12.,  4.,  8.,  8.,  6.]),\n",
+       " array([0.53795552, 0.55553919, 0.57312285, 0.59070652, 0.60829018,\n",
+       "        0.62587385, 0.64345751, 0.66104118, 0.67862484, 0.69620851,\n",
+       "        0.71379218, 0.73137584, 0.74895951, 0.76654317, 0.78412684,\n",
+       "        0.8017105 , 0.81929417, 0.83687783, 0.8544615 , 0.87204516,\n",
+       "        0.88962883]),\n",
+       " <BarContainer object of 20 artists>)"
+      ]
+     },
+     "execution_count": 4,
+     "metadata": {},
+     "output_type": "execute_result"
+    },
+    {
+     "data": {
+      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAXUAAAEICAYAAACgQWTXAAAAOXRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjMuNCwgaHR0cHM6Ly9tYXRwbG90bGliLm9yZy8QVMy6AAAACXBIWXMAAAsTAAALEwEAmpwYAAAUqklEQVR4nO3de5CsdX3n8fdHkFUuCoYBw2U8ahQhxNsejegaCOgGIahxtyIoXojxhDJE3Erp4m3VSmKwTLmJMat1oiiJCEkQ4wWNEAjilYRr5KYQOHI5KBJEhBhR+e4fzzPaZ87MmZ7uPjN9fr5fVVPT/Vy//ZueT//693Q/T6oKSVIbHrDaBUiSJsdQl6SGGOqS1BBDXZIaYqhLUkMMdUlqiKHeuCSV5BdGXHdDkmctMu+ZSb620LJJ3pDk/aNVPFKds0nuSbLdhLb3viRv7m8fkuSWSWy3394m7bZSkuyX5LIk30vy6pXev1aOoT6F+oD8fh9U30rywSQ7r3Zdg6rq81W13yLz3l5Vvw2QZE3/wrL9KPtJ8vIkP+7b4p4kN/bt8diB/d1UVTtX1Y+H2NYXltpnVR1fVX8wSr0L7HOTF9UttdtW9jrggqraparePX9mkguS/Gffxt9NcmGSXxqY/9YkPxz4O1yT5H8MzD8kyf0D829N8rZ5+6gk9w7Mf9ekXoj1U4b69DqqqnYGngw8BXjT/AVGDcpt0Jf7tngo8Czg+8AlSQ6c9I4aDplHAFctscwJfTv/HHAB8Nfz5v9N/+K5M/Aa4MNJ9hyYv3Fg/n8DXpHk+fO28YR+/mHAi4BXjvJgtDhDfcpV1a3AZ4AD4Se9nd9Nch1wXT/tlUmuT3Jnkk8k2WveZo5IckOSO5K8M8kD+vUeneT8JP/ezzstya7z1n1KkquTfKfvIT+oX3fRYYm+V/fh/u6F/e+7+h7awX2dg73APfp3JjNLtMWPq+rfqupVwOeAt/brb/JuoO+R39APNdyY5MVJ9gfeBxzU13FXv+yHkrw3yaeT3Av8aj/tD+c9pjf0bbQhyYsHpl+Q5LcH7v/k3UCSucd+Rb/PF85vtyT799u4K8lVSZ47MO9DSf4iydn9Y7koyaMXa58kz+23cVe/zf376ecDvwq8p6/jsYtto2/nHwFnAAdsYZnPAt8DFqynqm4EvrTYNqrqWuDz9M9rTY6hPuWS7AscAVw2MPn5wC8DByQ5FPhj4DeBnwe+QfcPOeg3gLV0vf7nAb81t/l+3b2A/YF96YNywIuBX6P7530sC7xjWMKv9L937Xtxn+vrO3ZgmWOAf6yqby9ju2cBz5w/MclOwLuB51TVLsDTgcur6hrgePpef1XtOrDai4A/AnYBFhqeeTiwO7A38DJgfZIlh1Cqau6xP6Hf59/Mq/WBwCeBc4A9gN8DTpu37WOAtwG7Adf3dW6mD+rT6XrQM8CngU8m2aGqDqUL0BP6Or6+pbqT7ED3d//KIvOT5EhgB+DqRZZ5DPCMLWzjALq/32ULzdfoDPXp9fd9b/ILdL3Stw/M++OqurOqvk/3z3dKVV1aVT8AXk/XG10zsPw7+uVvAv6ULiioquur6tyq+kEfqO8CDp5Xx3uq6uaqupMuUI6ZwGM7FXjR3DsG4CVs/lZ/KRuBhy0y737gwCQPrqrbqmqpYYePV9UXq+r+qvrPRZZ5c99OnwPOpnsRHdfTgJ2Bk6vqvqo6H/gUm7bxWVX1z33v+TTgiYts64XA2f3f84fAnwAPpntRG9a7++fcPcAJdC8mg36zn38v8Ang7VV118D8vfp3CXcDXwcuYvMXyUuTfIfuxez9wAeXUZ+GYKhPr+dX1a5V9YiqelUf4HNuHri9F13vHICqugf4d7pe5ULLf6NfZ27Y44z+oNXdwIfpeqQste44quoiumA4OMnjgF+gC4nl2Bu4c4Ft30sXcMcDt/VDF49bYls3LzH/O/1250ykHfpt3FxV98/b9uDf7psDt/+D7kVgsW0NPg/up3tcey+y/EJe3b+DeRDw68CZSR4/MP9v++fkjnTv3F6a5HcG5m/s5z8E2JXu2Mep8/bx5KraraoeXVVvmvfYNQGG+rZp8NSaG+kOggE/GX74OeDWgWX2Hbg9268D3dBLAY/v/xGPpRuSYYh1R6l10Kn9/l4CnLmFHvJifoNuSGHzHVZ9tqqeTTccdS3wl0vUstSpSnfr23XOYDvcC+w4MO/hS2xr0EZg34F3LHPbvnWR5Zfa1uDzIHR/u2Vvq3/H8nm64Z7/vsgyG+iO9Ry1yPzvAh9ZbL62HkN92/cR4LgkT0zyX+iGaS7q/+nmvDbJbv34/InA3NjuLnRvte9Ksjfw2gW2/7tJ9knyMOANA+sO69t0wyGPmjf9r+mC+Vjgr4bZUJLtkjwyyZ8Dh7D58ABJ9uwPGO4E/IDu8c191PFbwD79mPFyvS3JDkmeSdeL/bt++uXAC5LsmO6ji6+Yt9632Pyxz5l7x/K6JA9McghdCM4/JjKMvwWOTHJYP1b/+3SP/0sjbIskB9Ed5Fxw6CrJPsDhW5i/M3D0YvO19Rjq27iqOg94M/BR4Da6t8VHz1vs48AldAF0NvCBfvrb6A6efrefftYCu/gI3YG8G/qfP1xgmS3V9x90Y/Ff7Mdbn9ZPvwW4lK6XvGCPe8BBSe4B7qb7qN1DgKdU1VcXWPYBdIG2kW545mDgVf288+lC5ptJ7ljGw/gm8J1+m6cBx/ef3gD4v8B9dOF9aj9/0FuBU/vHvsk4fFXdBzwXeA5wB/D/gJcObHtoVfU1uhfIP++3dRTdx2LvW8Zm5j4dcw/di+6bquozA/NfODD/X4AvsukL614D879Bd8zjxWhFxYtkaLUkOYVuHHa5n6iRtIiflS+vaMr0n855AfCkVS5FaorDL1pxSf4AuBJ4Z/8lFUkT4vCLJDXEnrokNWRFx9R33333WrNmzUruUpK2eZdccskdVbXFcyPNWdFQX7NmDRdffPFK7lKStnlJvrH0Uh2HXySpIYa6JDXEUJekhhjqktQQQ12SGmKoS1JDlgz1JKckuT3JlQPT3pnk2iT/muRj2fy6lpKkVTBMT/1DdOdNHnQucGBVPZ7uslWvn3BdkqQRLBnqVXUh8y4bVlXn9NdMhO7CsvtshdokScs0iW+U/hZbuBpOknXAOoDZ2dkJ7E7SnDUnnT3yuhtOPnJV9jvuvrVlYx0oTfJGYO4q5wuqqvVVtbaq1s7MDHXqAknSiEbuqSd5Gd21Gg8rz98rSVNhpFBPcjjwv4GD+2tQSpKmwDAfaTwd+DKwX5JbkrwCeA/dlejPTXJ5kvdt5TolSUNYsqdeVccsMPkDC0yTJK0yv1EqSQ0x1CWpIYa6JDXEUJekhhjqktQQQ12SGmKoS1JDDHVJaoihLkkNMdQlqSGGuiQ1xFCXpIYY6pLUEENdkhpiqEtSQwx1SWqIoS5JDTHUJakhhrokNcRQl6SGGOqS1BBDXZIaYqhLUkMMdUlqiKEuSQ1ZMtSTnJLk9iRXDkx7WJJzk1zX/95t65YpSRrGMD31DwGHz5t2EnBeVT0GOK+/L0laZUuGelVdCNw5b/LzgFP726cCz59sWZKkUWw/4np7VtVtAFV1W5I9FlswyTpgHcDs7OyIu5O2rjUnnT3W+htOPnJClayccR+zptNWP1BaVeuram1VrZ2Zmdnau5Okn2mjhvq3kvw8QP/79smVJEka1aih/gngZf3tlwEfn0w5kqRxDPORxtOBLwP7JbklySuAk4FnJ7kOeHZ/X5K0ypY8UFpVxywy67AJ1yJJGpPfKJWkhhjqktQQQ12SGmKoS1JDDHVJaoihLkkNMdQlqSGGuiQ1xFCXpIYY6pLUEENdkhpiqEtSQwx1SWqIoS5JDTHUJakhhrokNcRQl6SGGOqS1BBDXZIaYqhLUkMMdUlqiKEuSQ0x1CWpIYa6JDXEUJekhhjqktSQsUI9yf9KclWSK5OcnuRBkypMkrR8I4d6kr2BVwNrq+pAYDvg6EkVJklavnGHX7YHHpxke2BHYOP4JUmSRrX9qCtW1a1J/gS4Cfg+cE5VnTN/uSTrgHUAs7Ozo+5OkgBYc9LZq7LfDScfuSr7Xa5xhl92A54HPBLYC9gpybHzl6uq9VW1tqrWzszMjF6pJGlJ4wy/PAu4saq+XVU/BM4Cnj6ZsiRJoxgn1G8CnpZkxyQBDgOumUxZkqRRjBzqVXURcCZwKfDVflvrJ1SXJGkEIx8oBaiqtwBvmVAtkqQx+Y1SSWqIoS5JDTHUJakhhrokNcRQl6SGGOqS1BBDXZIaYqhLUkMMdUlqiKEuSQ0x1CWpIWOd+0XS+Fbrog9qkz11SWqIoS5JDTHUJakhhrokNcRQl6SGGOqS1BBDXZIaYqhLUkMMdUlqiKEuSQ0x1CWpIYa6JDXEUJekhowV6kl2TXJmkmuTXJPkoEkVJklavnFPvftnwD9U1f9MsgOw4wRqkiSNaORQT/IQ4FeAlwNU1X3AfZMpS5I0inF66o8Cvg18MMkTgEuAE6vq3sGFkqwD1gHMzs6OsTv9LBjnghEbTj5ygpVImxr3YiYr9fwcZ0x9e+DJwHur6knAvcBJ8xeqqvVVtbaq1s7MzIyxO0nSUsYJ9VuAW6rqov7+mXQhL0laJSOHelV9E7g5yX79pMOAqydSlSRpJON++uX3gNP6T77cABw3fkmSpFGNFepVdTmwdjKlSJLG5TdKJakhhrokNcRQl6SGGOqS1BBDXZIaYqhLUkMMdUlqiKEuSQ0x1CWpIYa6JDXEUJekhhjqktSQcc/SKInxr4ojTYo9dUlqiKEuSQ0x1CWpIYa6JDXEUJekhhjqktQQQ12SGmKoS1JDDHVJaoihLkkNMdQlqSGGuiQ1xFCXpIaMHepJtktyWZJPTaIgSdLoJtFTPxG4ZgLbkSSNaaxQT7IPcCTw/smUI0kax7gXyfhT4HXALostkGQdsA5gdnZ2zN1JaoEXFdl6Ru6pJ/l14PaqumRLy1XV+qpaW1VrZ2ZmRt2dJGkI4wy/PAN4bpINwBnAoUk+PJGqJEkjGTnUq+r1VbVPVa0BjgbOr6pjJ1aZJGnZ/Jy6JDVk3AOlAFTVBcAFk9iWJGl09tQlqSGGuiQ1xFCXpIYY6pLUEENdkhpiqEtSQwx1SWqIoS5JDTHUJakhhrokNcRQl6SGTOTcL9I08MILkj11SWqKoS5JDTHUJakhhrokNcRQl6SGGOqS1BBDXZIaYqhLUkMMdUlqiKEuSQ0x1CWpIYa6JDXEUJekhowc6kn2TfJPSa5JclWSEydZmCRp+cY59e6PgN+vqkuT7AJckuTcqrp6QrVJkpZp5J56Vd1WVZf2t78HXAPsPanCJEnLN5GLZCRZAzwJuGiBeeuAdQCzs7OT2N3PDC/6IGm5xj5QmmRn4KPAa6rq7vnzq2p9Va2tqrUzMzPj7k6StAVjhXqSB9IF+mlVddZkSpIkjWqcT78E+ABwTVW9a3IlSZJGNU5P/RnAS4BDk1ze/xwxobokSSMY+UBpVX0ByARrkSSNyW+USlJDDHVJaoihLkkNMdQlqSGGuiQ1xFCXpIYY6pLUEENdkhpiqEtSQwx1SWqIoS5JDTHUJakhE7ny0UoY5ypAG04+coKVSNL0sqcuSQ0x1CWpIYa6JDXEUJekhhjqktQQQ12SGmKoS1JDDHVJaoihLkkNMdQlqSGGuiQ1xFCXpIYY6pLUkLFCPcnhSb6W5PokJ02qKEnSaEYO9STbAX8BPAc4ADgmyQGTKkyStHzj9NSfClxfVTdU1X3AGcDzJlOWJGkU41wkY2/g5oH7twC/PH+hJOuAdf3de5J8bYx9Dmt34I6f1PCOFdjj6DapdcpZ69azLdVrrSMYMocWq/cRw+5nnFDPAtNqswlV64H1Y+xn2ZJcXFVrV3Kfo7LWrWNbqhW2rXqtdeuZRL3jDL/cAuw7cH8fYOM4xUiSxjNOqP8L8Jgkj0yyA3A08InJlCVJGsXIwy9V9aMkJwCfBbYDTqmqqyZW2XhWdLhnTNa6dWxLtcK2Va+1bj1j15uqzYbBJUnbKL9RKkkNMdQlqSHbVKgvdVqCJIck+W6Sy/uf/zMwb0OSr/bTL17tWgfqvTzJVUk+t5x1p6zeqWrbJK8deA5cmeTHSR42zLpTVuu0tetDk3wyyRX9c+C4YdedwnqnrW13S/KxJP+a5J+THDjsupupqm3ih+5g7L8BjwJ2AK4ADpi3zCHApxZZfwOw+xTVuitwNTDb399j2HWnqd5pbNt5yx8FnL8abTtOrdPYrsAbgHf0t2eAO/tlp/U5u2C9U9q27wTe0t9+HHDeqM/Zbamnvi2dlmCYWl8EnFVVNwFU1e3LWHea6l1py22fY4DTR1x3NWtdacPUWsAuSQLsTBeSPxpy3Wmqd6UNU+sBwHkAVXUtsCbJnkOuu4ltKdQXOi3B3gssd1D/duszSX5xYHoB5yS5JN2pC7amYWp9LLBbkgv6ml66jHUnbZx6YfraFoAkOwKHAx9d7roTMk6tMH3t+h5gf7ovGX4VOLGq7h9y3Ukbp16Yvra9AngBQJKn0p0WYJ8h193EOKcJWGnDnJbgUuARVXVPkiOAvwce0897RlVtTLIHcG6Sa6vqwlWsdXvgvwKHAQ8GvpzkK0OuO2kj11tVX2f62nbOUcAXq+rOEdadhHFqhelr118DLgcOBR7d1/T5IdedtJHrraq7mb62PRn4sySX070AXUb3rmLZbbst9dSXPC1BVd1dVff0tz8NPDDJ7v39jf3v24GP0b2tWbVa+2X+oarurao7gAuBJwy57qSNU+80tu2co9l0OGOl23acWqexXY+jG4KrqroeuJFu/Hdan7OL1Tt1bdtn13FV9UTgpXTHAG4cZt3NrMSBgkn80PUUbwAeyU8PGPzivGUezk+/UPVU4Ca6V7qdgF366TsBXwIOX+Va96cbQ9se2BG4EjhwmHWnrN6pa9t+uYfSjaHutNx1p6TWqWtX4L3AW/vbewK30p1VcFqfs4vVO41tuys/PYj7SuCvRn3ObrVG30qNcwTwdbqjwW/spx0PHN/fPgG4qn/gXwGe3k9/VD/tin7+G1e71v7+a+k+UXIl8JotrTut9U5x274cOGOYdaex1mlsV2Av4By64YErgWOn+Tm7WL1T2rYHAdcB1wJnAbuN2raeJkCSGrItjalLkpZgqEtSQwx1SWqIoS5JDTHUJakhhrokNcRQl6SG/H/r4BO9qJlXrQAAAABJRU5ErkJggg==",
+      "text/plain": [
+       "<Figure size 432x288 with 1 Axes>"
+      ]
+     },
+     "metadata": {
+      "needs_background": "light"
+     },
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "import matplotlib.pyplot as plt\n",
+    "plt.title('Probability Distribution of BBBP')\n",
+    "plt.hist(df.Probability, bins = 20)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "myenv",
+   "language": "python",
+   "name": "myenv"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.8.8"
+  },
+  "orig_nbformat": 4
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

Experiments/BACE/outputs/bace_gen.txt ADDED Viewed

	@@ -0,0 +1,100 @@

+CC(=O)NC(Cc1cc(O)cc(Cl)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C4CC(O)C[NH2+]4)cc13)C(=O)OCSC2
+CC1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
+CCCCNC(CO)c1cc(CCC)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1
+COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2=CC=CC(Cl)=CC(Cc3cc(F)cc(F)c3)=C2)c1
+CC1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(c1cnn(C(C)(C)C)c1)S(=O)(=O)CC2
+CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C)S(=O)(=O)CC2
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CCCN(CCC)C(=O)N(CCC(C)C)C(=O)c1cc(NCC)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)c1
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)CCOC)cc13)N(C)S(=O)(=O)CC2
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CC1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
+COCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CCCCC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C)Oc1ccccc1
+CCc1cn2c3c(cc(C(=O)NC(Cc4cc(F)cc(F)c4)C(O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1
+COC1=CC(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)=CC=CC1
+Cc1ccccc1-c1ccc2nc(N)c(CC(C)C3CCC(=O)NC3)cc2c1
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CCCN(CCC)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+COC(C)C[NH2+]C1CC(Cc2cc(F)cc(F)c2)NC(=O)C(N2CCC(CCc3ccccc3)NC(=O)C(CC(C)C)C2=O)C1O
+CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)CC)cc13)N(C)S(=O)(=O)CC2
+CC1(F)COC(N)=NC1(C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
+CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O
+CCCCNC(CO)c1cc(CCC)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
+CC(F)Oc1ccc(C2(c3cccc(C(F)(F)F)c3)N=C(N)N(C)C2=O)cc1
+COc1cccc(-c2cccc(C3(c4ccc(Cl)c(-c5cncnc5)c4)N=C(O)C(C)C3=O)c2)c1
+C#Cc1cccc(C2(c3ccc(OC)c(C#CC)c3)N=C(O)N(C)C2=O)c1
+CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc31)N(C)S(=O)(=O)CC2
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Experiments/BACE/outputs/bace_probab.csv ADDED Viewed

	@@ -0,0 +1,101 @@

+SMILES,Probability
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+CC1=NC(c2cccc(-c3ccccc3)c2)(c2ccncc2F)C(=O)N1C,0.6623554229736328
+CCCCNCCCNC(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,0.5555121302604675
+COCC(=O)NC(Cc1ccc(F)c(OC)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,0.8254287838935852
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,0.7652685642242432
+CCCN(CCC)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,0.5987775921821594
+CCC=Cc1cccc(C2(c3cccc(-c4ccccc4F)c3)N=C(N)N(C)C2=O)c1,0.6814104318618774
+COCC#Cc1cc(C2(c3cnn(C)c3)N=C(N)N(C)C2=O)ccc1F,0.8539106249809265
+CC(C)(O)Nc1ccc2cc(-c3ccccc3F)ccc2n1,0.4374225437641144
+CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F,0.6922861933708191
+COc1cccc(C[NH2+]CC(O)N(CC(C)C)C(=O)C(CC(=O)NCC(O)C(Cc2ccc(F)c(OC)c2)NC(C)=O)C(C)C)c1,0.7233525514602661
+CCCCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)C3=CC2=CC=CC(F)=C3)cn1,0.4496341347694397
+COCOCC#Cc1cc(C2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1O,0.8328777551651001
+CCCN(CCO)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,0.8055290579795837
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,0.7652685642242432
+CN1C(=O)C(c2cccnc2)(c2cccc(-c3cncnc3)c2)N=C1N,0.6595152616500854
+CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4ccccc4Cl)cc32)N=C1N,0.5954709649085999
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1,0.40380018949508667
+CON=C(C(N)=O)c1cc(C(C)O)cc(C(C(=O)NC(Cc2cc(F)cc(F)c2)C(C)C)C(O)C[NH2+]Cc2ccncc2)c1,0.7624617218971252
+CCc1cccc(C2(c3cccc(C(F)(F)F)c3)N=C(N)N(C)C2=O)c1,0.5221832394599915
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,0.7652685642242432
+CN1C(=O)C(c2ccc(OC(F)F)cc2)(c2ccc(F)c(-c3ccccc3CCCCF)c2)N=C1O,0.7502411007881165
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,0.7652685642242432
+COCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(Cl)c2)NC(=O)C(CCc2ccccc2)N2CCC(NC(C)=O)(C(C)C)C2=O)C1,0.6711918711662292
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,0.7652685642242432
+CC1=NC(c2cccc(-c3cccnc3F)c2)(c2cnn(CC(C)(C)C)c2)C(=O)N1C,0.764292299747467
+CC(=O)NC(Cc1cc(F)cc(Cl)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,0.78150874376297
+COc1ccc(C2=NC(c3cccc(-c4cccnc4)c3)(c3ccnc(C(F)F)c3)C(=O)NCC2)cc1,0.6602808237075806
+CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C)S(=O)(=O)CC2,0.7379677891731262
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,0.7652685642242432
+CC(=O)NC(Cc1cc(F)cc(Cl)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1,0.424910306930542
+CC(=O)NC(Cc1cc(Cl)cc(Cl)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,0.7533935308456421
+CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,0.7652685642242432

Experiments/BACE/outputs/bbbp probab.ipynb ADDED Viewed

	@@ -0,0 +1,92 @@

+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df = pd.read_csv('bace_probab.csv')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "(array([ 1.,  1.,  3.,  3.,  3.,  0.,  3.,  3.,  3.,  5.,  8.,  7.,  7.,\n",
+       "         3., 11., 27.,  3.,  7.,  1.,  1.]),\n",
+       " array([0.3483777 , 0.37580438, 0.40323105, 0.43065773, 0.4580844 ,\n",
+       "        0.48551108, 0.51293775, 0.54036443, 0.5677911 , 0.59521778,\n",
+       "        0.62264445, 0.65007113, 0.6774978 , 0.70492448, 0.73235115,\n",
+       "        0.75977783, 0.7872045 , 0.81463118, 0.84205785, 0.86948453,\n",
+       "        0.8969112 ]),\n",
+       " <BarContainer object of 20 artists>)"
+      ]
+     },
+     "execution_count": 11,
+     "metadata": {},
+     "output_type": "execute_result"
+    },
+    {
+     "data": {
+      "image/png": "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",
+      "text/plain": [
+       "<Figure size 432x288 with 1 Axes>"
+      ]
+     },
+     "metadata": {
+      "needs_background": "light"
+     },
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "import matplotlib.pyplot as plt\n",
+    "plt.title('Probability Distribution of BACE')\n",
+    "plt.hist(df.Probability, bins = 20)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "myenv",
+   "language": "python",
+   "name": "myenv"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.8.8"
+  },
+  "orig_nbformat": 4
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

Experiments/BACE/running utils/base_config.json ADDED Viewed

	@@ -0,0 +1,23 @@

+{
+  "exp_name": "LSTM_Chem",
+  "data_filename": "/content/medium.txt",
+  "data_length": 0,
+  "units": 300,
+  "num_epochs": 4,
+  "optimizer": "adam",
+  "seed": 71,
+  "batch_size": 128,
+  "validation_split": 0.1,
+  "verbose_training": true,
+  "checkpoint_monitor": "val_loss",
+  "checkpoint_mode": "min",
+  "checkpoint_save_best_only": false,
+  "checkpoint_save_weights_only": true,
+  "checkpoint_verbose": 1,
+  "tensorboard_write_graph": true,
+  "sampling_temp": 0.8,
+  "smiles_max_length": 128,
+  "finetune_epochs": 10,
+  "finetune_batch_size": 1,
+  "finetune_data_filename": "/content/bace.txt"
+}

Experiments/BACE/running utils/functions.csv ADDED Viewed

	@@ -0,0 +1,1246 @@

+,Len,Functional grp name,SMARTS,Smiles,Validity
+0,7,Acid anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+1,8,Diacyl peroxides,[CX3](=[OX1])[OX2][OX2][CX3](=[OX1]),O=COOC=O,Valid
+2,15,Phenyl esters,[cR1]1([OX2][CX3](=[OX1])[#6])[cR1][cR1][cR1][cR1][cR1]1,CC(=O)Oc1ccccc1,Valid
+3,5,Isocyanates,[NX2]=[CX2]=[OX1],N=C=O,Valid
+4,8,β-Lactams,[NX3]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCN1,Valid
+5,4,Thioesters,[CX3](=[SX1])[SX2],SC=S,Valid
+6,13,N-Chloro-sulfonamides,[Sv6X4](=[OX1])(=[OX1])[NX3H1]Cl,O=S(=O)[NH]Cl,Valid
+7,5,Epoxides,[CX4]1[CX4][OX2]1,C1CO1,Valid
+8,12,Dialkyl sulfonates,[CX4][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(C)(=O)=O,Valid
+9,13,Dialkyl sulfates,[CX4][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(=O)(=O)OC,Valid
+10,11,Ring strained amides,[NX3H1]1[CX4][CX4][CX3]1(=[OX1]),O=C1CC[NH]1,Valid
+11,18,Hydroquinones,[OH1]c1ccc([OH1])cc1,[OH]c1ccc([OH])cc1,Valid
+12,16,Catechols,[OH1]c1c([OH1])cccc1,[OH]c1ccccc1[OH],Valid
+13,18,Resorcinols,[OH1]c1cc([OH1])ccc1,[OH]c1cccc([OH])c1,Valid
+14,16,O-Alkyl hydroquinones precursors,[OH1]c1ccc([OX2][CX4])cc1,COc1ccc([OH])cc1,Valid
+15,16,O-Alkyl resorcinols precursors,[OH1]c1cc([OX2][CX4])ccc1,COc1cccc([OH])c1,Valid
+16,14,O-Alkyl catechols precursors,[OH1]c1c([OX2][CX4])cccc1,COc1ccccc1[OH],Valid
+17,4,Thiols,[#16X2H1],[SH],Valid
+18,7,Hydroperoxides and precursors,[#6][OX2][OX2][OH1],COO[OH],Valid
+19,7,Dithiocarbamates,[SX2][CX3](=[SX1])[NX3],NC(S)=S,Valid
+20,3,Nitroso (general),[NX2]=[OX1],N=O,Valid
+21,3,Azo-type (general),[NX2]=[NX2],N=N,Valid
+22,5,Alkyl nitrite (specific),[OX1]=[NX2][OX2][CX4],CON=O,Valid
+23,5,Epoxide (specific),[CX4]1[OX2][CX4]1,C1CO1,Valid
+24,8,Aziridine (specific),[CX4]1[NX3H1][CX4]1,C1C[NH]1,Valid
+25,4,Triazene (specific),[NX3!R][NX2!R]=[NX2!R],NN=N,Valid
+26,32,Bay-region in polycyclic aromatic hydrocarbons (specific),[cR1H1]1[cR1H1][cR1][cR1][cR2]2[cR2]1[cR2]3[cR2]([cR1][cR1]2)[cR1][cR1][cR1H1][cR1H1]3,c1cc2ccc3cc[cH][cH]c3c2[cH][cH]1,Valid
+27,32,K-region in polycyclic aromatic hydrocarbons (specific),[cR1]1[cR1][cR1][cR1H1][cR2]2[cR2]1[cR2]3c([cR1H1][cR1H1]2)[cR1H1][cR1][cR1][cR1]3,c1c[cH]c2[cH][cH]c3[cH]cccc3c2c1,Valid
+28,11,Sulfonate-bonded carbon atom (additional),[CX4][Sv6X4](=[OX1])(=[OX1])[OX2],CS(O)(=O)=O,Valid
+29,6,"α, β-Unsaturated aldehyde (additional)",[CX3]=[CX3][CX3;H1]=[OX1],C=CC=O,Valid
+30,8,β-Propiolactone (additional),[OX2]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCO1,Valid
+31,11,"α,β-Unsaturated alkoxy (additional)",[CX4][OX2][CX3H1]=[CX3H1],CO[CH]=[CH],Valid
+32,7,N-Methylol derivatives,[OX2;H1][CH2][NX3],N[CH2]O,Valid
+33,5,Alkyl nitrite,[OX1]=[NX2][OX2][CX4],CON=O,Valid
+34,2,Hydrazine,[NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])][NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])],NN,Valid
+35,5,Alkyl and aryl N-nitroso groups,[#6][NX3][NX2]=[OX1],CNN=O,Valid
+36,6,"α, β-Unsaturated aliphatic alkoxy group",C[CX3;H1]=[CX3;H1][OX2][#6],CC=COC,Valid
+37,18,Aromatic ring N-oxide,[O-][N+]1=CC=CC=C1,[O-][N+]1=CC=CC=C1,Valid
+38,8,N-Nitroso-N-dialkylamines,[NX3]([CX4])([CX4])[NX2]=[OX1],CN(C)N=O,Valid
+39,10,N-Nitroso-N-alkylnitriles,[OX1]=[NX2][NX3]([CX4])[CX2]#[NX1],CN(C#N)N=O,Valid
+40,11,N-Nitroso-N-hydroxylamines,[OX1]=[NX2][NX3]([OH1])[#6],CN([OH])N=O,Valid
+41,8,Propiolactones,[OX2]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCO1,Valid
+42,5,Isocyanate,[NX2]=[CX2]=[OX1],N=C=O,Valid
+43,5,Isothiocyanate,[NX2]=[CX2]=[SX1],N=C=S,Valid
+44,18,Aromatic rings N-oxides,[O-][N+]1=CC=CC=C1,[O-][N+]1=CC=CC=C1,Valid
+45,7,N-Chloroamines,[#6][NX3]([#6])Cl,CN(C)Cl,Valid
+46,5,Aromatic and aliphatic aziridinyl derivatives,[CX4]1[NX3][CX4]1,C1CN1,Valid
+47,7,Derivatives of urethane (carbamates),[NX3][CX3](=[OX1])[OX2],NC(O)=O,Valid
+48,10,Primary alkyl amines,[CH2][NH2],[CH2][NH2],Valid
+49,18,Tertiary alkyl amines,[CH2][NX3]([CH3])[CH3],[CH2]N([CH3])[CH3],Valid
+50,20,Anthracene and anthracene-containing compounds,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,Valid
+51,22,Phenanthrene and phenanthrene-containing compounds,c1ccc2c(c1)ccc3ccccc23,c1ccc2c(c1)ccc1ccccc12,Valid
+52,13,Acylimidazoles,[#6][CX3](=[OX1])n1cncc1,CC(=O)n1ccnc1,Valid
+53,19,Acylbenzotriazoles,[#6][CX3](=[OX1])n1nnc2ccccc12,CC(=O)n1nnc2ccccc21,Valid
+54,7,Anhydrides and mixed anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+55,7,Carbodiimides,[#6][NX2]=[CX2]=[NX2][#6],CN=C=NC,Valid
+56,4,Thiocyanates,[SX2][CX2]#[NX1],N#CS,Valid
+57,21,Sulfonylanhydrides,[#6][Sv6X4](=[OX1])(=[OX1])[OX2][Sv6X4](=[OX1])(=[OX1])[#6],CS(=O)(=O)OS(C)(=O)=O,Valid
+58,12,Alkylsulfonates,[#6][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(C)(=O)=O,Valid
+59,6,All types of 3-valent phosphorus and similar (1),[Pv3X3]([#8])([#8])[#8],OP(O)O,Valid
+60,6,All types of 3-valent phosphorus and similar (5),[Pv3X3]([#6])([#6])([#6]),CP(C)C,Valid
+61,6,All types of 3-valent phosphorus and similar (9),[Pv3X3]([#7])([#7])[#7],NP(N)N,Valid
+62,12,All types of 3-valent phosphorus and similar (10),[PX4+]([#6])([#6])([#6])([#6]),C[P+](C)(C)C,Valid
+63,7,Thiones,[#6][CX3](=[SX1])[#6],CC(C)=S,Valid
+64,7,Thioamides,[#6][CX3](=[SX1])[#7],CC(N)=S,Valid
+65,2,Peroxides,[OX2][OX2],OO,Valid
+66,2,Acyclic disulfides and polysulfides,[SX2!R][SX2!R],SS,Valid
+67,4,Nitroso,[#6][NX2]=[OX1],CN=O,Valid
+68,4,N-Nitroso,[#7][NX2]=[OX1],NN=O,Valid
+69,5,Azo,[#6][NX2]=[NX2][#6],CN=NC,Valid
+70,5,Aldimines and ketimines,[#6][CX3]=[NX2][#6],CC=NC,Valid
+71,5,Hydrazones and similar,[CX3]=[NX2][NX3][#6],CNN=C,Valid
+72,6,Hydroxylamines,[OH1][NX3][#6],CN[OH],Valid
+73,3,Aminals,N[CX4]N,NCN,Valid
+74,12,Ammonium salts,[NX4+]([#6])([#6])([#6])([#6]),C[N+](C)(C)C,Valid
+75,9,Sulfonium salts,[SX3+]([#6])([#6])([#6]),C[S+](C)C,Valid
+76,9,Acrylates and similar,[CX3](=[OX1])([#8])[CX3]=[CX3],C=CC(O)=O,Valid
+77,9,Acrylamides,[CX3](=[OX1])([#7])[CX3]=[CX3],C=CC(N)=O,Valid
+78,9,Vinylketones and similar,[CX3](=[OX1])([#6])[CX3]=[CX3],CC(=O)C=C,Valid
+79,10,Vinylsulfones and similar,[Sv6X4](=[OX1])(=[OX1])[CX3]=[CX3],C=CS(=O)=O,Valid
+80,6,Acrylonitriles,[NX1]#CC=C,C=CC#N,Valid
+81,12,Vinylphosphonates and similar,[Pv5X4](=[OX1])([#8])([#8])[CX3]=[CX3],C=CP(O)(O)=O,Valid
+82,14,Cyclic maleimide-like Michael acceptors,C1(=[OX1])C=CC(=[OX1])[NX3]1,O=C1C=CC(=O)N1,Valid
+83,5,Ketenes,[CX3]=[CX2]=[OX1],C=C=O,Valid
+84,5,Allenes,C=C=C,C=C=C,Valid
+85,5,Oxiranes,[CX4]1[OX2][CX4]1,C1CO1,Valid
+86,5,Thiiranes,[CX4]1[SX2][CX4]1,C1CS1,Valid
+87,5,Aziridines,[CX4]1[NX3][CX4]1,C1CN1,Valid
+88,6,Oxetanes,[CX4]1[OX2][CX4][CX4]1,C1COC1,Valid
+89,6,Thietanes,[CX4]1[SX2][CX4][CX4]1,C1CSC1,Valid
+90,6,Selen in chain,[Sev2X2],[SeH2],Valid
+91,12,O-Silyl derivatives,[Si]([#8])([#6])([#6])([#6]),C[Si](C)(C)O,Valid
+92,12,N-Silyl derivatives,[Si]([#7])([#6])([#6])([#6]),C[Si](C)(C)N,Valid
+93,4,Iodoso and similar hypervalent compounds,[OX1]=[I!X1][#6],CI=O,Valid
+94,7,Linear thioureas,N[CX3](=[SX1])N,NC(N)=S,Valid
+95,7,Linear dithiocarbamates,N[CX3](=[SX1])S,NC(S)=S,Valid
+96,7,Trithiocarbonates,[CX3](=[SX1])(S)S,SC(S)=S,Valid
+97,7,Thioester,[CX3](=[SX1])([#6])S,CC(S)=S,Valid
+98,11,Bunte salts,[Sv6X4](=[OX1])([#8])([#8])[SX2][#6],CSS(O)(O)=O,Valid
+99,1,Positively charged N-heterocycles,[#7v4X3R],N,Valid
+100,18,Ortho-hydroxysubstituted methyl phenyl ether,c1([OH])c(O[CH3])cccc1,[CH3]Oc1ccccc1[OH],Valid
+101,20,Para-hydroxysubstituted methyl phenyl ether,c1([OH])ccc(O[CH3])cc1,[CH3]Oc1ccc([OH])cc1,Valid
+102,22,Para-hydroxysubstituted iso-allyl benzene,c1c([OH])ccc(C=C[CH3])c1,[CH3]C=Cc1ccc([OH])cc1,Valid
+103,25,Para-hydroxysubstituted allylbenzene,c1([OH])ccc([CH2][CH]=[CH2])cc1,C=[CH][CH2]c1ccc([OH])cc1,Valid
+104,27,Para-methoxysubstituted allylbenzene,c1(O[CH3])ccc([CH2][CH]=[CH2])cc1,C=[CH][CH2]c1ccc(O[CH3])cc1,Valid
+105,18,α-Naphthols,[OH]c1cccc2ccccc12,[OH]c1cccc2ccccc12,Valid
+106,12,Dialkyl carbamoylchloride,[NX3]([CX4])([CX4])[CX3](=[OX1])Cl,CN(C)C(=O)Cl,Valid
+107,12,Sulfonic acid esters,[#6][Sv6X4!R](=[OX1])(=[OX1])[OX2!R][#6],COS(C)(=O)=O,Valid
+108,13,Sulfuric acid esters,[#6][OX2!R][Sv6X4!R](=[OX1])(=[OX1])[OX2!R][#6],COS(=O)(=O)OC,Valid
+109,13,Phosphoric acid ester,[Pv5X4]([OX2][#6])([OX2][#6])([OX2][#6])(=[OX1]),COP(=O)(OC)OC,Valid
+110,9,"α, β-Unsaturated amides",[#6]=[#6][CX3](=[OX1])[NX3],C=CC(N)=O,Valid
+111,6,"α, β-Unsaturated nitriles",C=CC#[NX1],C=CC#N,Valid
+112,11,"α, β-Unsaturated aldehydes",C=C[CX3]([H])=[OX1],[H]C(=O)C=C,Valid
+113,10,"α, β-Unsaturated sulfones",[#6]=[#6][Sv6X4](=[OX1])(=[OX1]),C=CS(=O)=O,Valid
+114,10,"α, β-Unsaturated carboxylic acid ester (acrylates)",[#6]=[#6][CX3](=[OX1])[OX2][#6],COC(=O)C=C,Valid
+115,12,"α, β-Unsaturated carboxylic acid",[CX3]=[CX3][CX3](=[OX1])[OX2H1],C=CC(=O)[OH],Valid
+116,12,Ammonium compounds,[NX4+]([CX4])([CX4])([CX4])([CX4]),C[N+](C)(C)C,Valid
+117,9,Sulfonium compounds,[SX3+]([CX4])([CX4])([CX4]),C[S+](C)C,Valid
+118,2,Iodine,II,II,Valid
+119,8,Hydrogen peroxide,[#1][OX2][OX2][#1],[H]OO[H],Valid
+120,3,Sulfoxides,[Sv4X3](=[OX1]),O=S,Valid
+121,2,Sulfenyl iodides,[SX2][IX1],SI,Valid
+122,4,Sulfoxides of aliphatic disulfides,[SX2][Sv4X3](=[OX1]),O=SS,Valid
+123,8,Thiosulfonates,[SX2][Sv6X4](=[OX1])(=[OX1]),O=S(=O)S,Valid
+124,8,Carboxy disulfides,[SX2][SX2][CX3](=[OX1])[OX2],OC(=O)SS,Valid
+125,7,Arsenic (III) compounds,[OX1]=[AsX2],O=[AsH],Valid
+126,41,DDT (dichlorodiphenyltrichloroethane) and analogues,c1cc(ccc1[CH1](C(Cl)(Cl)Cl)c1ccc(cc1)Cl)Cl,Clc1ccc([CH](c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,Valid
+127,5,Organotin compounds,[Sn][#6],C[Sn],Valid
+128,8,β-Lactones,C1C(=O)OC1,O=C1CCO1,Valid
+129,8,Thio-lactones,C1C(=O)SC1,O=C1CCS1,Valid
+130,10,Dithiocarbonimidic acid esters,[#6]N=C(S[#6])S[#6],CN=C(SC)SC,Valid
+131,26,Sulphone-sulfates,[#6][Sv6X4](=[OX1])(=[OX1])[CX4][CX4][OX2][Sv6X4](=[OX1])(=[OX1])[OH1],CS(=O)(=O)CCOS(=O)(=O)[OH],Valid
+132,14,Poly aromatic hydrocarbons,"[c;R1,R2,R3]1[c;R1,R2,R3][c;R1,R2,R3][c;R2,R3]2[c;R2,R3]([c;R1,R2,R3]1)[c;R1,R2,R3][c;R1,R2,R3][c;R1,R2,R3][c;R1,R2,R3]2",c1ccc2ccccc2c1,Valid
+133,11,Aliphatic amines,[#6][CH2][NX3H2],C[CH2][NH2],Valid
+134,14,Piperizines,[NH]1CC[NH1]CC1,C1C[NH]CC[NH]1,Valid
+135,11,Morpholines,O1CC[NH1]CC1,C1COCC[NH]1,Valid
+136,5,Sulfuranes,C1[SX2]C1,C1CS1,Valid
+137,11,Vinyl benzenes,c1([CX3!R]=[CX3!R])ccccc1,C=Cc1ccccc1,Valid
+138,12,Thiosulphonates,[#6][SX2][SX4](=O)(=O)[#6],CSS(C)(=O)=O,Valid
+139,8,Sulfoxides of disulfides,[#6][SX2][SX3](=O)[#6],CSS(C)=O,Valid
+140,16,N-Chloro-sulphonamides,[#6][SX4](=O)(=O)[NH]Cl,CS(=O)(=O)[NH]Cl,Valid
+141,17,Polarized alkenes with an alkyl sulphonate leaving group,C=[CH]OS(=O)(=O)[#6],CS(=O)(=O)O[CH]=C,Valid
+142,18,Polarized alkenes with an alkyl sulfate leaving group,C=[CH]OS(=O)(=O)O[#6],COS(=O)(=O)O[CH]=C,Valid
+143,39,Formaldehyde releasers (2),[#7X3]1(C[OH1])C(=[OX1])[#7X3](C[OH1])C([CH3])([CH3])C1(=[OX1]),[CH3]C1([CH3])C(=O)N(C[OH])C(=O)N1C[OH],Valid
+144,19,Formaldehyde releasers (4),[OH1][CX4][NX3H1][CX4][CX3](=[OX1])[OX2H1],O=C([OH])C[NH]C[OH],Valid
+145,15,Formaldehyde releasers (5),c1ccccc1[CX4][OX2][CX4][OH1],[OH]COCc1ccccc1,Valid
+146,30,Dibenzazepines,N([CX4])([CX4])C1=Nc2ccccc2[NX3H1]c3c1cccc3,CN(C)C1=Nc2ccccc2[NH]c2ccccc21,Valid
+147,11,Formamides,[CX3H1](=[OX1])[NX3H1][#6],C[NH][CH]=O,Valid
+148,24,Sulfonylureas,[#6][Sv6X4](=[OX1])(=[OX1])[NX3H1][CX3](=[OX1])[NX3H1][#6],C[NH]C(=O)[NH]S(C)(=O)=O,Valid
+149,20,Benzo-dioxolanes,c1ccc([OX2]2)c([OX2][CX4H1]2[OH1])c1,[OH][CH]1Oc2ccccc2O1,Valid
+150,7,Furans,c1ccc[oX2]1,c1ccoc1,Valid
+151,7,Thiophenes,c1ccc[sX2]1,c1ccsc1,Valid
+152,17,Thiazolidinediones,[SX2]1[CX3](=[OX1])[NX3H1][CX3](=[OX1])[CX4]1[#6],CC1SC(=O)[NH]C1=O,Valid
+153,10,Carboxylic acids,[#6][CX3](=[OX1])[OH1],CC(=O)[OH],Valid
+154,4,Thioles,[Sv2X2H1],[SH],Valid
+155,8,Sulphonic acids/esters,S(=O)(=O)O,OS(=O)=O,Valid
+156,11,Sulphonic acid,[Sv6X4](=[OX1])(=[OX1])[OH1],O=S(=O)[OH],Valid
+157,1,Phosphorus,P,P,Valid
+158,6,Selen,[Se],[SeH2],Valid
+159,1,Bor,B,B,Valid
+160,6,Silicium,[Si],[SiH4],Valid
+161,3,Thione,[CX3]=[SX1!R],C=S,Valid
+162,9,β-hydroxy substituted carbonyls,[CX3](=[OX1])[C!H0]C[OH1],O=CCC[OH],Valid
+163,7,Thiourea,[#7][CX3](=[SX1])[#7],NC(N)=S,Valid
+164,25,Alkyl chains,[CX4H2!R][CH2][CH2][CX4H2!R][CH2],[CH2][CH2][CH2][CH2][CH2],Valid
+165,12,"Non-cyclic 1,2-dicarbonyls compounds",C[C!R](=[OX1])[C!R](=[OX1])C,CC(=O)C(C)=O,Valid
+166,16,Coumarins (3),c1cccc2c1oc(=[OX1])[c!H0]c2,O=c1ccc2ccccc2o1,Valid
+167,16,Coumarins (4),c1cccc2c1nc(=[OX1])[c!H0]c2,O=c1ccc2ccccc2n1,Valid
+168,16,Coumarins (5),c1cccc2c1nc(=[NX2])[c!H0]c2,N=c1ccc2ccccc2n1,Valid
+169,16,Coumarins (7),c1cccc2c1oc(=[NX2])cc2,N=c1ccc2ccccc2o1,Valid
+170,17,Maleimides,C1(=[OX1])NC(=[OX1])[CX3H1]=[CX3]1,O=C1C=[CH]C(=O)N1,Valid
+171,6,"Michael acceptors (α,β-unsaturated carbonyls)",[CX3!H0!R]=[CX3!R][CX3]=[OX1],C=CC=O,Valid
+172,6,Michael acceptors (acrylonitriles),[CX3!H0!R]=[CX3!R][CX2]#[NX1],C=CC#N,Valid
+173,16,"Michael acceptors (α,β-unsaturated ketones)",C[CX3H1]=[CX3H1!R][CX3](=[OX1])C,C[CH]=[CH]C(C)=O,Valid
+174,10,Michael acceptors (methyl acrylonitrile derivatives),C[CX3H1]=[CX3!R][CX2]#[NX1],C[CH]=CC#N,Valid
+175,12,o-Quinones (5),CC(=[OX1])C(=S)C,CC(=O)C(C)=S,Valid
+176,34,p-Quinones (2),"[#6]1=,:[#6]-,:[#6]=,:[#6]2-,:[#6](=,:[#6]1)-,:[#6](=[OX1])-,:[#6]4-,:[#6]3=,:[#6]2-,:[#8]-,:[#7]=,:[#6]3-,:[#6]=,:[#6]-,:[#6]4",O=C1C2CC=CC3=NOC(=C23)C2=CC=CC=C12,Valid
+177,40,p-Quinones (3),"[#6]1-,:[#6]=,:[#6]-,:[#6]=,:[#6]2-,:[#6]1-,:[#6](=[OX1])-,:[#6]4=,:[#6]3-,:[#6]2=,:[#6](-,:[#6](=[OX1])-,:[#7]-,:[#6]3=,:[#6]-,:[#6]=,:[#6]4)O",OC1=C2C3=CC=CCC3C(=O)C3=C2C(=CC=C3)NC1=O,Valid
+178,16,Hydroquinone,c1c([OH1])c([OH1])ccc1,[OH]c1ccccc1[OH],Valid
+179,2,N-N Single bound not in a ring,[N!R][N!R],NN,Valid
+180,11,Ketal,CC([OX2]C)([OX2]C)C,COC(C)(C)OC,Valid
+181,10,Acetal,[CX4H1](C)([OX2]C)([OX2]),CO[CH](C)O,Valid
+182,12,Amidotetrazole,"[#7]1([CX3]=[OX1])-,:[#6]=,:[#7]-,:[#7]=,:[#7]1",O=CN1C=NN=N1,Valid
+183,15,Rhodanines,N1C(=[SX1])[SX2]C(=C)[CX3]1=[OX1],C=C1SC(=S)NC1=O,Valid
+184,18,Other undesirable policyclic (adamantane derivatives),C1C4CC9CC1CC(C4)C9,C1C2CC3CC1CC(C2)C3,Valid
+185,18,"Other undesirable policyclic (1,3,5-triazaadamantane derivatives)",C1N4CN8CC1CN(C4)C8,C1C2CN3CN1CN(C2)C3,Valid
+186,21,"Other undesirable policyclic (2,3-dihydro-1H-phenalene derivatives)",c1ccc2c3c1cccc3CCC2,C1Cc2cccc3cccc(c23)C1,Valid
+187,18,Other undesirable policyclic (acenaphthene derivatives),c1ccc2c3c1cccc3CC2,C1Cc2cccc3cccc1c23,Valid
+188,6,Cyano carbonyl compounds ,N#CC(=O),N#CC=O,Valid
+189,5,Compounds containing three bonded nitrogen atoms,[NX1]~[NX2]~[NX2],N~N~N,Valid
+190,6,Benzyl ammoniums,cC[NX4+],cC[N+],Valid
+191,8,α-Carbonyl ammoniums,C(=O)[#6][NX4+],[N+]CC=O,Valid
+192,9,Enamines,[#6][CX3](!@N)=[CX3][#6],CC=C(C)~N,Valid
+193,7,Acetoxy group attached to the aromatic nitrogen,C(=O)Onnn,nnnOC=O,Valid
+194,3,Singel acyclic N-N bonds,[#7]!@-N,N~N,Valid
+195,11,Activated double bonds (1),[C!H0]=C(C#N)C(=O),C=C(C=O)C#N,Valid
+196,7,N-Acyl substituted azoheterocycles,nC(=O)[#6],CC(n)=O,Valid
+197,2,Singel acyclic N-S bonds,[NR0]-[SR0!v6],NS,Valid
+198,8,Phosphonates,[#6]P(=O)O[#6],COP(C)=O,Valid
+199,16,p-Quinones,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1,Valid
+200,14,o-Quinones,O=C1C(=O)C=CC=C1,O=C1C=CC=CC1=O,Valid
+201,4,Thiocarboxylic acids and their derivatives,[CR0](=O)S,O=CS,Valid
+202,13,"N-Acetoxy-N,N-dicarbonyl compounds",C(=O)N(C(=O))OC=O,O=CON(C=O)C=O,Valid
+203,11,Trifluoromethyl sulfinyls,FC(F)(F)S(=O),O=SC(F)(F)F,Valid
+204,4,Non-threevalent nitrogen double-bonded to oxygen,[#6!c][N!v3]=O,CN=O,Valid
+205,20,Anthracenes,c12ccccc1cc3ccccc3c2,c1ccc2cc3ccccc3cc2c1,Valid
+206,15,β-Aminonaphtalenes,c1(cc(N)cc2)c2cccc1,Nc1ccc2ccccc2c1,Valid
+207,3,Dialkyl(aryl) phosphorus containing compounds,[#6]P[#6],CPC,Valid
+208,4,Phosphocyanates,PC#N,N#CP,Valid
+209,8,α-Hydroxy nitriles,N#CC[OH],N#CC[OH],Valid
+210,6,α-Diketones,[CX3R0](=O)[CX3R0](=O),O=CC=O,Valid
+211,2,Singel acyclic N-O bonds,[NR0v3]-[OR0],NO,Valid
+212,11,Activated double bonds (4),C=C(C#N)(C#N),C=C(C#N)C#N,Valid
+213,3,Nitroso compounds,[NX2]=O,N=O,Valid
+214,19,Pentafluorobenzenes,c1c(F)c(F)c(F)c(F)c1(F),Fc1cc(F)c(F)c(F)c1F,Valid
+215,22,Phenanthrenes,c12ccccc1ccc3ccccc23,c1ccc2c(c1)ccc1ccccc12,Valid
+216,17,p-Aminoanilines,c1([NH2])ccc(!@[Nv3])cc1,[NH2]c1ccc(~N)cc1,Valid
+217,1,Phosphorus derivatives,[P!v5],P,Valid
+218,12,Conjugated olefins,[CR0]=[CR0][CR0]=[CR0][CR0]=[CR0][CR0]=[CR0],C=CC=CC=CC=C,Valid
+219,22,"N,N-Dialkyl aniline derivatives (2)",[CX4][NX3]([CX4])c1c[cH]c([#7])[cH]c1,CN(C)c1c[cH]c(N)[cH]c1,Valid
+220,18,"N,N-Dialkyl aniline derivatives (3)",[CX4][NX3]([CX4])c1ccc(C=C)cc1,CN(C)c1ccc(C=C)cc1,Valid
+221,17,p-Alkoxy-N-alkyl anilines,[CX4][NH]c1ccc(O[CX4])cc1,C[NH]c1ccc(OC)cc1,Valid
+222,17,"p-Alkoxy-N,N-dialkyl anilines",[CX4]N([CX4])c1ccc(O[CX4])cc1,COc1ccc(N(C)C)cc1,Valid
+223,7,Phosphoric anhydrides,P(=O)OP(=O),O=POP=O,Valid
+224,15,Thioxo-thiazolidinones,C1(=S)NC(=O)C(=[#6])S1,C=C1SC(=S)NC1=O,Valid
+225,14,Glutarimides,C1CC(=O)NC(=O)C1,O=C1CCCC(=O)N1,Valid
+226,6,Aliphatic chain,[CD1][CD2][CD2][CD2][CD2][CX4],CCCCCC,Valid
+227,16,o-Substituted phenols (1),[OH]c1c(C=NN)cccc1,NN=Cc1ccccc1[OH],Valid
+228,18,p-Substituted phenols,[OH]c1ccc(C=NN)cc1,NN=Cc1ccc([OH])cc1,Valid
+229,20,Indolones,O=C1[#7]c2ccccc2C1=N[#7],NN=C1C(=O)Nc2ccccc21,Valid
+230,14,o-Substituted phenols (2),[OH]c1c([CX4][#7])cccc1,NCc1ccccc1[OH],Valid
+231,17,Tetrahydrofuranyltetrahydropyrans,C1COC(C1)C1CCCCO1,C1CCC(C2CCCO2)OC1,Valid
+232,15,Octahydroisoindolones,[C!H0]1NC(=O)C2CCCCC12,O=C1NCC2CCCCC21,Valid
+233,6,Tert-butyl carbon atom,c[CX4](c)c,cC(c)c,Valid
+234,11,Azide tautomers,[#6]-[NX2-][NX2+]#[NX1;0],C[N-][N+]#N,Valid
+235,6,Phosphorus cations,[#15+],[PH4+],Valid
+236,10,Phosphates,[Pv5X4](=[OX1])([OX2])([OX2])[#6],CP(O)(O)=O,Valid
+237,3,Double P=O bonds,[#15]=O,O=P,Valid
+238,5,Thioalcohols,"[#6&!$(C(=[OX1,SX1,NX2]))][SX2H1]",C[SH],Valid
+239,7,Anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+240,3,Nitrosos,[NX2]=[OX1],N=O,Valid
+241,10,Perfluoroalkylated compounds (PFCs),C(F)(F)C(F)(F),FC(F)C(F)F,Valid
+242,7,Thioketones,[#6&!$(C#N)][CX3](=[SX1])[#6&!$(C#N)],CC(C)=S,Valid
+243,5,Hydroxy compounds: alcohols or phenols,"[#6&!$([CX4]([OH1])[#8,#16,#7,#15])&!$([CX3]([OH1])=[OX1,SX1,NH2,C])][OH1]",C[OH],Valid
+244,12,Secondary alcohols,[OH1][CX4H1]([#6])[#6],C[CH](C)[OH],Valid
+245,12,Tertiary alcohols,[CX4]([OH1])([#6])([#6])[#6],CC(C)(C)[OH],Valid
+246,5,Phenols,c[OH1],c[OH],Valid
+247,3,Dialkylethers,"[CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))][OX2][CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))]",COC,Valid
+248,3,Alkylarylethers,"[CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))][OX2]c",COc,Valid
+249,3,Diarylethers,c[OX2&!$([OX2r3])]c,cOc,Valid
+250,6,Primary aliphatic amines,"[NX3H2][CX4&!$([CX4]([NH2])[O,N,S,P])]",C[NH2],Valid
+251,6,Primary aromatic amines,[NX3H2]c,c[NH2],Valid
+252,6,Secondary aliphatic amines,"[NX3H1]([CX4&!$([CX4]([NX3H1])[O,S,N,P])])[CX4&!$([CX4]([NX3H1])[O,S,N,P])]",C[NH]C,Valid
+253,6,Secondary mixed amines (aryl alkyl),"c[NX3H1][CX4&!$([CX4]([NX3H1])[O,N,S,P])]",c[NH]C,Valid
+254,6,Secondary aromatic amines,[NX3H1](c)c,c[NH]c,Valid
+255,6,Tertiary aliphatic amines,"[NX3]([CX4&!$([CX4]([NX3])[O,S,N,P])])([CX4&!$([CX4]([NX3])[O,S,N,P])])[CX4&!$([CX4]([NX3])[O,S,N,P])]",CN(C)C,Valid
+256,5,Organolithium compounds,[Li][#6],[Li]C,Valid
+257,5,Organomagnesium compounds,[Mg][#6],C[Mg],Valid
+258,7,Carboxylic acid imides,[CX3](=[OX1])[NX3][CX3](=[OX1]),O=CNC=O,Valid
+259,10,Carboxylic acid unsubstituted imides,[CX3](=[OX1])[NX3H1][CX3](=[OX1]),O=C[NH]C=O,Valid
+260,7,Carboxylic acid substituted imides,[CX3](=[OX1])[NX3H0][CX3](=[OX1]),O=CNC=O,Valid
+261,11,Carbonic acid monoesters,"[OH1][CX3](=[OX1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",COC(=O)[OH],Valid
+262,9,Carbonic acid diesters,"[#6&!$([CX3]=[OX1,SX1,NX2])][OX2][CX3](=[OX1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",COC(=O)OC,Valid
+263,10,Carbamic acid,[OH1][CX3](=[OX1])[NX3],NC(=O)[OH],Valid
+264,13,Sulfuric acid diesters,[#6][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][#6],COS(=O)(=O)OC,Valid
+265,12,Sulfuric acid amide esters,[#6][OX2][Sv6X4](=[OX1])(=[OX1])N,COS(N)(=O)=O,Valid
+266,11,Sulfuric acid diamides,N[Sv6X4](=[OX1])(=[OX1])N,NS(N)(=O)=O,Valid
+267,8,Sulfinic acid esters,[#6][Sv4X3](=[OX1])[OX2][#6],COS(C)=O,Valid
+268,7,Sulfinic acid amides,"[#6][Sv4X3](=[OX1])[NX3&!$([NX3][CX3]=[OX1,SX1,NX2])]",CS(N)=O,Valid
+269,6,Sulfenic acids,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][OH1]",CS[OH],Valid
+270,4,Sulfenic acid esters,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][OX2][#6]",COSC,Valid
+271,7,Sulfenic acid amides,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][NX3]([#6&!$([CX3]=[OX1,SX1,NX2])])[#6&!$([CX3]=[OX1,SX1,NX2])]",CSN(C)C,Valid
+272,5,Alkylthiols,"[C&!$([CX3]=[OX1,SX1,N,C])&!$(C#N)][Sv2H1]",C[SH],Valid
+273,5,Thiophenols,c[Sv2H1],c[SH],Valid
+274,13,Phosphoric acids,[OX1]=[Pv5X4]([OH1])([O])[O],OP(O)(=O)[OH],Valid
+275,13,Phosphonic acids,[OX1]=[Pv5X4]([#6])([OH1])O,CP(O)(=O)[OH],Valid
+276,6,Phosphines,[Pv3X3]([#6])([#6])[#6],CP(C)C,Valid
+277,10,Phosphinoxides,[Pv5X4](=[OX1])([#6])([#6])[#6],CP(C)(C)=O,Valid
+278,12,"α, β-Unsaturated carboxylic acids",[OH1][CX3](=[OX1])[CX3]=[CX3],C=CC(=O)[OH],Valid
+279,6,"Conjugated alkadienes (1,3-alkadienes)",[CX3]=[CX3][CX3]=[CX3],C=CC=C,Valid
+280,7,"Unconjugated alkadienes (1,4-alkadienes)",[CX3]=[CX3][CX4][CX3]=[CX3],C=CCC=C,Valid
+281,7,Alkynyl alcohols,[CX2]#[CX2][OH1],C#C[OH],Valid
+282,7,Alkynyl thiols,[CX2]#[CX2][SH1],C#C[SH],Valid
+283,21,phos_serine_warhead,NC(COP(O)(O)=O)C(O)=O,NC(COP(O)(O)=O)C(O)=O,Valid
+284,24,phos_threonine_warhead,NC(C(C)OP(O)(O)=O)C(O)=O,CC(OP(O)(O)=O)C(N)C(O)=O,Valid
+285,31,phos_tyrosine_warhead,NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O,NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O,Valid
+286,10,sulphonyl_cyanide,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+287,14,trifluoroacetate_thioester,C(F)(F)(F)C(=O)S,O=C(S)C(F)(F)F,Valid
+288,5,hydroxamate_warhead,C([N;H1]([O;D1]))=O,ONC=O,Valid
+289,12,thiol_warhead,NC(C[S;D1])C(O)=O,NC(CS)C(O)=O,Valid
+290,6,acyl_cyanide,C(=O)-C#N,N#CC=O,Valid
+291,25,pentafluorophenylester,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F,Valid
+292,10,acyl_imidazole,"[C;!$(C-N)](=O)n1[c;H1,$([#6]([*;!R]))]n[c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))]1",O=Cn1ccnc1,Valid
+293,16,ortho_hydroiminoquinone,c1c([N;D1])c([N;D1])c[cH1][cH1]1,Nc1c[cH][cH]cc1N,Valid
+294,3,phosphorus_phosphorus_bond,P~P,P~P,Valid
+295,10,acyl_pyrazole,"[C;!$(C-N)](=O)n1n[c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))]1",O=Cn1cccn1,Valid
+296,12,acyl_123_triazole,"[#7;R1]1=,:[#7;R1]-,:[#7;R1](-C(=O))-,:[#6]=,:[#6]1",O=CN1C=CN=N1,Valid
+297,7,alpha_dicarbonyl,C(=O)!@C(=O),O=C~C=O,Valid
+298,14,trifluoroacetate_ester,C(F)(F)(F)C(=O)O,OC(=O)C(F)(F)F,Valid
+299,2,sulf_D2_nitrogen,[S;D2](-[N;!$(N(=C));!$(N(-S(=O)(=O)));!$(N(-C(=O)))]),NS,Valid
+300,18,triflate,OS(=O)(=O)(C(F)(F)(F)),OS(=O)(=O)C(F)(F)F,Valid
+301,15,rhodanine,C(=C)1SC(=S)NC(=O)1,C=C1SC(=S)NC1=O,Valid
+302,5,NO_phosphonate,P(=O)ON,NOP=O,Valid
+303,3,azo_filter3,[N;!R]-[N;!R]-[N;!R],NNN,Valid
+304,30,disulfonyliminoquinone,S(=O)(=O)N=C1C=CC(=NS(=O)(=O))C=C1,O=S(=O)N=C1C=CC(=NS(=O)=O)C=C1,Valid
+305,28,perchloro_cp,C1(Cl)(Cl)C(Cl)C(Cl)=C(Cl)C1(Cl),ClC1C(Cl)=C(Cl)C(Cl)C1(Cl)Cl,Valid
+306,20,meldrums_acid_deriv,O=C1OC(C)(C)OC(C1)=O,CC1(C)OC(=O)CC(=O)O1,Valid
+307,2,sulf_D2_oxygen_D2,[S;D2][O;D2],OS,Valid
+308,3,azo_filter2,[N;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!r3;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!$(N-S(=O)(=O));!$(N-C=O)],NNN,Valid
+309,2,hydrazine,[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))]-[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))],NN,Valid
+310,10,isonitrile,[N+]#[C-],[C-]#[NH+],Valid
+311,14,gte_3_COOH,C(=O)[O;D1].C(=O)[O;D1].C(=O)[O;D1],OC=O.OC=O.OC=O,Valid
+312,3,phosphorus_sulfur_bond,P~S,P~S,Valid
+313,9,polyene,C=[C;!R][C;!R]=[C;!R][C;!R]=[C;!R],C=CC=CC=C,Valid
+314,4,azo_amino,[N]=[N;!R]-[N],N=NN,Valid
+315,7,nitrone,[C;!R]=[N+][O;D1],C=[N+]O,Valid
+316,1,sulfonium,[S+;X3;$(S-C);!$(S-[O;D1])],S,Valid
+317,3,polysulfide,[S;D2]-[S;D2]-[S;D2],SSS,Valid
+318,6,acrylate,[CH2]=[C;!$(C-N);!$(C-O)]C(=O),C=CC=O,Valid
+319,15,four_nitriles,C#N.C#N.C#N.C#N,C#N.C#N.C#N.C#N,Valid
+320,3,phosphorane,C=P,C=P,Valid
+321,20,gte_7_aliphatic_OH,C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1],CO.CO.CO.CO.CO.CO.CO,Valid
+322,9,gte_2_free_phos,P([O;D1])=O.P([O;D1])=O,OP=O.OP=O,Valid
+323,22,benzidine_like,c([N;!+])1ccc(c2ccc([N;!+])cc2)cc1,Nc1ccc(c2ccc(N)cc2)cc1,Valid
+324,9,hydrazothiourea,[N;!R]=NC(=S)N,NC(=S)N=N,Valid
+325,4,nitrosamine,N-[N;X2](=O),NN=O,Valid
+326,10,gte_10_carbon_sb_chain,[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R],CCCCCCCCCC,Valid
+327,10,betalactam,C1(=O)~[#6]~[#6]N1,O=C1NC~C~1,Valid
+328,3,peroxide,[#8]~[#8],O~O,Valid
+329,18,paraquat_like,[#6]1[#6][#6]([#6]2[#6][#6][#7;+][#6][#6]2)[#6][#6][#7;+]1,C1CC(C2CCNCC2)CCN1,Valid
+330,5,azo_aryl,c[N;!R;!+]=[N;!R;!+]-c,cN=Nc,Valid
+331,2,disulfide_acyclic,[S;!R;X2]-[S;!R;X2],SS,Valid
+332,5,gte_3_iodine,[#53].[#53].[#53],I.I.I,Valid
+333,17,porphyrin,"[#6;r16,r17,r18]~[#6]1~[#6]~[#6]~[#6](~[#6])~[#7]1",C~C1N~C(~C)~C~C~1,Valid
+334,7,thio_xanthate,[S;!R]-[C;!R](=[S;!R])(-[S;!R]),S=C(S)S,Valid
+335,13,double_trouble_warhead,NC(C[S;D1])C([N;H1]([O;D1]))=O,NC(CS)C(=O)NO,Valid
+336,13,Hzone_phenol_A,c1ccc(c(c1)[#8!H0])[#6]=[#7][#7],NN=Cc1ccccc1O,Valid
+337,3,Azo_A,[N!R]=N,N=N,Valid
+338,14,Mannich_A,N[CX4]c1c([OH1])cccc1,NCc1ccccc1[OH],Valid
+339,15,Ene_rhod_A,N1C(=S)SC(=C)C1=O,C=C1SC(=S)NC1=O,Valid
+340,18,Hzone_phenol_B,c1(ccc(cc1)C=N[#7])[OH1],NN=Cc1ccc([OH])cc1,Valid
+341,20,Imine_one_isatin,[OX1]=C2C(=;!@N[#7])c3c(cccc3)N2,NN=C1C(=O)Nc2ccccc21,Valid
+342,18,Anil_di_alk_B,c1c(ccc(c1)[#6]=[#6])[#7]([CX4])[CX4],CN(C)c1ccc(C=C)cc1,Valid
+343,16,Catechol_A,c1ccc(c(c1)[OH1])[OH1],[OH]c1ccccc1[OH],Valid
+344,21,Ene_five_one_A,c2ccc1C(=[OX1])C(=C)C(=[OX1])c1c2,C=C1C(=O)c2ccccc2C1=O,Valid
+345,12,Ene_five_het_B,C1(=C)C(N=CS1)=O,C=C1SC=NC1=O,Valid
+346,15,Ene_five_het_D,C1(=C)C(=[OX1])NNC1=[OX1],C=C1C(=O)NNC1=O,Valid
+347,27,Ene_five_het_F,c1(ccccc1)[C!H0]=!@C2C(=[OX1])c5c(cccc5)S2,O=C1C(=Cc2ccccc2)Sc2ccccc21,Valid
+348,20,Ene_one_ester,[#6][#6](=[#8])[#6!H0]=[#6]([#7!H0][#6])[#6](=[#8])[#8][#6],CNC(=CC(C)=O)C(=O)OC,Valid
+349,18,Ene_one_D,c([OH1])c-C(=[OX1])[C!H0]=C([#6])[#6],CC(C)=CC(=O)cc[OH],Valid
+350,19,Ene_cyano_A,[#6](C#[#7])(C#[#7])=Cc1ccccc1,N#CC(=Cc1ccccc1)C#N,Valid
+351,21,Hzone_pyrrol,n1(C)[cH1][cH1][cH1]c1C=NN,Cn1[cH][cH][cH]c1C=NN,Valid
+352,45,Hzone_acyl_naphthol,[cH]1[cH][cH][cH]c2c1[cH]c(C(=[OX1])[N!H0]N=C)c([OH1])[cH]2,C=NNC(=O)c1[cH]c2[cH][cH][cH][cH]c2[cH]c1[OH],Valid
+353,19,Keto_keto_beta_A,c1ccc2C(=[OX1])[CX4]C(=[OX1])c2c1,O=C1CC(=O)c2ccccc21,Valid
+354,22,Cyano_ene_amine_A,C(C#[NX1])(C#[NX1])C([NH2])=CC#[NX1],N#CC=C([NH2])C(C#N)C#N,Valid
+355,20,Cyano_imine_B,C(C#[NX1])(C#[NX1])=N[N!H0]c1ccccc1,N#CC(C#N)=NNc1ccccc1,Valid
+356,20,Anil_alk_ene,c1ccc4c(c1)NCC9C4C=CC9,C1C=CC2C1CNc1ccccc12,Valid
+357,21,Amino_acridine_A,c1cccc5c1c(c8c(n5)cccc8)[#7],Nc1c2ccccc2nc2ccccc12,Valid
+358,13,Thiophene_hydroxy,"[#16]1-,:[#6]=,:[#6]-,:[#6](=,:[#6]1)[OH1]",[OH]C1=CSC=C1,Valid
+359,25,Sulfonamide_B,c1c(ccc(c1)[NH]S(=[OX1])=[OX1])[OH1],O=S(=O)[NH]c1ccc([OH])cc1,Valid
+360,7,Thio_ketone,"[#6]-,:[CX3](=[SX1])-,:[#6]",CC(C)=S,Valid
+361,13,Rhod_sat_A,"[#7]1-,:[#6](=[#16])-,:[#16]-,:[#6X4]-,:[#6]1=[#8]",O=C1CSC(=S)N1,Valid
+362,20,Imine_one_sixes,C1(C(=[OX1])NC(=[OX1])NC1(=[OX1]))=N,N=C1C(=O)NC(=O)NC1=O,Valid
+363,22,Naphth_amino_A,"c1ccc4c5c(cccc15)[#7]=,:[#6]-,:[#7]4",C1=Nc2cccc3cccc(c23)N1,Valid
+364,21,Naphth_amino_B,c1ccc4c5c(cccc15)[N!H0][CX4][N!H0]4,C1Nc2cccc3cccc(c23)N1,Valid
+365,21,Anthranil_acid_A,c1(C(=[OX1])[OH1])c([N!H0]N=C)cccc1,C=NNc1ccccc1C(=O)[OH],Valid
+366,34,Dhp_bis_amino_CN,[NH2]C1=C(C#[NX1])[C!H0](-cc)C(C#[NX1])=C([NH2])S1,ccC1C(C#N)=C([NH2])SC([NH2])=C1C#N,Valid
+367,46,Anthranil_acid_E,C1(=[OX1])C(=[CH][NH]c2c(C(=[OX1])[OH1])cccc2)N=C(c3ccccc3)O1,O=C1OC(c2ccccc2)=NC1=[CH][NH]c1ccccc1C(=O)[OH],Valid
+368,31,Anthranil_acid_F,c1([OH1])ccc([N!H0]C(=[OX1])cc)c(c1)C(=[OX1])[OH1],ccC(=O)Nc1ccc([OH])cc1C(=O)[OH],Valid
+369,31,Anthranil_acid_H,"c1ccc4c(c1C(=[OX1])[OH1])[#7!H0]-,:[#6](=,:[#6]4cc)cc",ccC1=C(cc)c2cccc(C(=O)[OH])c2N1,Valid
+370,51,Anthranil_acid_I,c1(oc([#6])[cH][cH]1)C(=[OX1])[N!H0]c1[cH][cH][cH][cH]c1(C(=[OX1])[OH1]),Cc1[cH][cH]c(C(=O)Nc2[cH][cH][cH][cH]c2C(=O)[OH])o1,Valid
+371,25,Anthranil_acid_J,[N!H0](cc)c5c(C(=[OX1])[OH1])ccc(n5)-cc,ccNc1nc(-cc)ccc1C(=O)[OH],Valid
+372,36,Anthranil_amide_A,c1ccccc1C(=[OX1])[N!H0]c2ccccc2C(=[OX1])[N!H0][N!H0]c3nccs3,O=C(Nc1ccccc1C(=O)NNc1nccs1)c1ccccc1,Valid
+373,14,Azulene,c1ccc4c(cc1)ccc4,c1ccc2cccc2cc1,Valid
+374,27,Anil_alk_indane,c1(ccc4c(C6Cc8c(C6N4)cccc8)c1)[CX4],Cc1ccc2c(c1)C1Cc3ccccc3C1N2,Valid
+375,72,Anil_di_alk_M,[cH]1c([cH]nc7c1[cH][cH][cH][cH]7)[CH2]N2c3c([CH2][CH2]2)[cH][cH][cH][cH]3,[cH]1[cH][cH]c2c([cH]1)[CH2][CH2]N2[CH2]c1[cH]nc2[cH][cH][cH][cH]c2[cH]1,Valid
+376,39,Anil_di_alk_N,c12[cH][cH][cH][cH]c1[C!H0]=[C!H0]C3C(C#[NX1])[CH2][C!H0]N23,N#CC1[CH2]CN2C1C=Cc1[cH][cH][cH][cH]c12,Valid
+377,24,Anil_NH_alk_C,[C!H0][N!H0]c1[cH][cH][cH][cH]c1[N!H0][C!H0],CNc1[cH][cH][cH][cH]c1NC,Valid
+378,27,Anil_NH_no_alk_A,n1[cH]c([NH2])[cH][cH]c1([N!H0]cc),ccNc1[cH][cH]c([NH2])[cH]n1,Valid
+379,40,Anil_OH_alk_A,c1ccccc1[CH2][N!H0]c2[cH][cH]c([OH1])[cH][cH]2,[OH]c1[cH][cH]c(N[CH2]c2ccccc2)[cH][cH]1,Valid
+380,32,Anil_OH_no_alk_A,[NH2]c1c([OH1])cc(S(=[OX1])(=[OX1])[OH1])cc1,[NH2]c1ccc(S(=O)(=O)[OH])cc1[OH],Valid
+381,45,Anil_OH_no_alk_B,c1([NH2])c([OH1])c(C=[OX1])[cH]c2[cH][cH][cH][cH]c12,[NH2]c1c([OH])c(C=O)[cH]c2[cH][cH][cH][cH]c12,Valid
+382,38,Anil_OC_no_alk_B,c1ccc4c(c1Oc8[cH][cH]c([cH][cH]8)[N!H0])cccc4,Nc1[cH][cH]c(Oc2cccc3ccccc23)[cH][cH]1,Valid
+383,21,Anil_OC_no_alk_C,[NH2]c1ncccc1O[CH2]cc,cc[CH2]Oc1cccnc1[NH2],Valid
+384,39,Anil_no_alk_A,"[NH2]c1c(N=[#6]2-,:[#6!H0]=,:[#6]~[#6]~[#6]=,:[#6]2)[cH][cH][cH][cH]1",[NH2]c1[cH][cH][cH][cH]c1N=C1C=C~C~C=C1,Valid
+385,27,Amino_acridine_B,c1cccc5c1cc8c(n5)nc2c(c8[#7])cccc2,Nc1c2ccccc2nc2nc3ccccc3cc12,Valid
+386,31,Hzone_anil,c1([cH][cH]c([NH2])[cH][cH]1)C=N[N!H0],NN=Cc1[cH][cH]c([NH2])[cH][cH]1,Valid
+387,34,Hzone_anthran_Z,c1cccc5c1cc8c(c5C=N[N!H0]c2ccccc2)cccc8,C(=NNc1ccccc1)c1c2ccccc2cc2ccccc12,Valid
+388,52,Hzone_acyl_misc_B,n1[cH][cH][cH][cH]c1C(=[OX1])[N!H0]N=[C!H0]c2c(O[CH2]C(=[OX1])[OH1])cccc2,O=C([OH])[CH2]Oc1ccccc1C=NNC(=O)c1[cH][cH][cH][cH]n1,Valid
+389,25,Het_5_A,N1(c2ccccc2)N=C(C=[OX1])[CX4]C1=[OX1],O=CC1=NN(c2ccccc2)C(=O)C1,Valid
+390,30,Het_5_B,N1(c2ccccc2)N=C([N!H0]C=[OX1])[CH2]C1=[OX1],O=CNC1=NN(c2ccccc2)C(=O)[CH2]1,Valid
+391,18,Het_6_imidate_A,"N=[#6]1-,:[#7!H0]-,:[#6]([N!H0])=,:[#6]([N!H0])-,:[#7]=,:[#7]1",NC1=C(N)N=NC(=N)N1,Valid
+392,46,Het_6_imidate_B,[N!H0](c1[cH][cH][cH][cH]c1[OH1])C2N=NC(=[#7])OC([NH2])=2,N=C1N=NC(Nc2[cH][cH][cH][cH]c2[OH])=C([NH2])O1,Valid
+393,18,Het_6_pyridone_OH,[OH1]c2nc([OH1])ccc2,[OH]c1cccc([OH])n1,Valid
+394,22,Het_6_hydropyridone,C1([N!H0])=N[C!H0](cc)[CH2]C(=[OX1])[N!H0]1,ccC1[CH2]C(=O)NC(N)=N1,Valid
+395,34,Het_55_A,cc-n1nc2[CH2][SX2][CH2]c2c1[N!H0]C(=[OX1])[C!H0]=[C!H0],cc-n1nc2c(c1NC(=O)C=C)[CH2]S[CH2]2,Valid
+396,18,Het_55_B,c1cOC2[CH2]C(=[OX1])OC12,O=C1[CH2]C2OccC2O1,Valid
+397,46,Het_65_E,S1C(=C(C4=C1[N!H0]C(C(=[C!H0]4)C(=[OX1])[OH1])=[OX1])[NH2])C(=[OX1])[N!H0],NC(=O)C1=C([NH2])C2=C(NC(=O)C(C(=O)[OH])=C2)S1,Valid
+398,39,Het_65_G,"[CH2]1C(=[OX1])[#7]2-,:[#7]=,:[#6]([NH2])-,:[#6]([NH2])=,:[#6]2N=C1[#6]",CC1=NC2=C([NH2])C([NH2])=NN2C(=O)[CH2]1,Valid
+399,32,Het_65_H,"[#6]1(=,:[#6]2-,:[#7](-,:[#6](-,:[#6]=,:[#6]-,:[#7]2)=[OX1])-,:[#7]=,:[#6]1[#6]3-,:[#7]-,:[#6]=,:[#6]-,:[#6]=,:3)C#[NX1]",N#CC1=C2NC=CC(=O)N2N=C1C1=CC=CN1,Valid
+400,34,Het_65_I,c1(C(~[#8])~[#8])ccn2c(c1)cc(-cc)c2C(=[OX1])-cc,ccC(=O)c1c(-cc)cc2cc(C(~O)~O)ccn12,Valid
+401,17,Het_65_K,N1=NNN=C2C=CC=C12,C1=CC2=NNN=NC2=C1,Valid
+402,29,Het_65_L,"c12[cH]sc(C=[OX1])c2-,:[#6](=[OX1])-,:[#7]-,:[#7]=,:[#6]1[NH2]",[NH2]C1=NNC(=O)c2c1[cH]sc2C=O,Valid
+403,21,Het_65_Da,N1=C([#6])C2=CC=CC2=C([#6])N1,CC1=NNC(C)=C2C=CC=C12,Valid
+404,29,Het_65_Db,n1ccccc1C2=C(N[#6])N1C(=N2)C=CC=C1,CNC1=C(c2ccccn2)N=C2C=CC=CN21,Valid
+405,48,Het_65_imidazole,"[#6]1(=,:[#7]c3[cH][cH][cH][cH]c3n1[#6])[N!H0]C(=[OX1])[N!H0]c2[cH]ccc[cH]2",Cn1c2[cH][cH][cH][cH]c2N=C1NC(=O)Nc1[cH]ccc[cH]1,Valid
+406,48,Het_65_mannich,[cH]1[cH]c2O[CH2]Oc2c([cH]1)[CH2]N2[CH2][CH2]cc2,c1cN([CH2]c2[cH][cH][cH]c3c2O[CH2]O3)[CH2][CH2]1,Valid
+407,22,Het_66_A,c1ccc7c(c1)nnc(n7)[CH2]C=[OX1],O=C[CH2]c1nnc2ccccc2n1,Valid
+408,38,Het_66_D,c1ccc7c(c1)nc(c(n7)[CH2]C(=[OX1])cc)[CH2]C(=[OX1])cc,ccC(=O)[CH2]c1nc2ccccc2nc1[CH2]C(=O)cc,Valid
+409,34,Het_66_E,c1ccc4c(c1)nc(c(n4)c2ccccc2)c7c(cccc7)[OH1],[OH]c1ccccc1c1nc2ccccc2nc1c1ccccc1,Valid
+410,45,Het_76_A,s1[cH][cH][cH]c1C2[N!H0]N=C(c4ccncc4)c3c(cccc3)N=2,c1ccc2c(c1)N=C(c1[cH][cH][cH]s1)NN=C2c1ccncc1,Valid
+411,19,Het_465_misc,c1c4CCc4cc2OCOc12,C1Oc2cc3c(cc2O1)CC3,Valid
+412,33,Het_565_A,c1n([#6])c2c3ncnc3c([OH1])[cH]c2c1C=[OX1],Cn1cc(C=O)c2[cH]c([OH])c3ncnc3c21,Valid
+413,22,Het_666_A,"[#7]1-,:c2c(-,:[#6](=N)c6ccccc16)cccc2",N=C1c2ccccc2Nc2ccccc21,Valid
+414,28,Het_6666_A,c1ccc4c(c1)nc8c(n4)ccc5c8cccc5,c1ccc2c(c1)ccc1nc3ccccc3nc12,Valid
+415,18,Het_thio_5_B,C1(C=[OX1])(cc)[SX2]C=N[NH]1,ccC1(C=O)[NH]N=CS1,Valid
+416,14,Het_thio_5_imine_A,[#7]=C1SC(=[#7])N=C1,N=C1C=NC(=N)S1,Valid
+417,20,Het_thio_5_imine_C,S1C(=N[N!H0])SC(=N-cc)C1=N-cc,ccN=C1SC(=NN)SC1=Ncc,Valid
+418,13,Het_thio_6_ene,c1cN=CC(=CN[#6])S1,CNC=C1C=NccS1,Valid
+419,26,Het_thio_65_B,"[N!H0][#6]3=,:[#7]-,:[#6](=,:[#7]-,:[#6]7=,:[#7]-,:[#7]=,:[#6](-,:[#7]37)S[#6])[N!H0][#6]",CNC1=NC2=NN=C(SC)N2C(N)=N1,Valid
+420,42,Het_thio_66_A,c1ccc2[CH2][CH2]N=C(c2c1)[SX2][CH2]C(=[OX1])c2ccccc2,O=C([CH2]SC1=N[CH2][CH2]c2ccccc21)c1ccccc1,Valid
+421,18,Het_thio_66_one,"c1cccc2c1-,:[#16]-,:[#6](C=[OX1])=,:[#6]-,:[#7]2",O=CC1=CNc2ccccc2S1,Valid
+422,41,Het_thio_656a,n1nc(S[CH2]C=[OX1])nc2c1c3c(n2[CH2][CH]=[CH2])cccc3,C=[CH][CH2]n1c2ccccc2c2nnc(S[CH2]C=O)nc21,Valid
+423,48,Het_thio_656b,CC(=[OX1])[CH2][SX2]c1nc2[nH]c3[cH][cH][cH][cH]c3c2nn1,CC(=O)[CH2]Sc1nnc2c(n1)[nH]c1[cH][cH][cH][cH]c12,Valid
+424,52,Het_thio_676_B,[CH2]1Sc2[cH][cH][cH][cH]c2C(Occ)c3[cH][cH][cH][cH]c13,ccOC1c2[cH][cH][cH][cH]c2[CH2]Sc2[cH][cH][cH][cH]c21,Valid
+425,10,Het_thio_N_5A,N=C1N=CNS1,N=C1N=CNS1,Valid
+426,22,Het_thio_N_5D,"[#7]1=,:[#7]-,:[#16]-,:[#6]=,:[#6]1-[#6]2-,:[#8]-,:[#7]=,:[#6](-cc)-,:[#7]=,:2",ccC1=NOC(C2=CSN=N2)=N1,Valid
+427,16,Het_thio_N_65A,c1cC2=C(SNC2=S)CN1,S=C1NSC2=C1ccNC2,Valid
+428,19,Het_thio_urea_ene,[OX1]=CC1=NN(cc)C(=[C!H0]cc)S1,ccC=C1SC(C=O)=NN1cc,Valid
+429,44,Het_pyraz_misc,C(F)(F)C(=[OX1])[N!H0]c1[cH]n([CH2][CH2]O[CH2]-cc)n[cH]1,cc[CH2]O[CH2][CH2]n1[cH]c(NC(=O)C(F)F)[cH]n1,Valid
+430,24,Styrene_A,C1Cc3ccccc3C(c5c1cccc5)=CC,CC=C1c2ccccc2CCc2ccccc21,Valid
+431,26,Styrene_C,"c1ccc4c(c1)C([#6]8=,:[#6](SC4)-,:[#16]-,:[#6]=,:[#6]8)=C",C=C1C2=C(SCc3ccccc31)SC=C2,Valid
+432,29,Styrene_anil_A,c1ccc7c(c1)C(c2c7ccc(c2)[NH2])=[C!H0][#6],CC=C1c2ccccc2c2ccc([NH2])cc21,Valid
+433,30,Styrene_imidazole_A,C(=[C!H0][CH2]n1[cH]n[cH][cH]1)(-cc)-cc,ccC(=C[CH2]n1[cH][cH]n[cH]1)cc,Valid
+434,33,Ene_cyano_B,[NH2]c1nc2C(C#[NX1])=CC(=C)c2cc1C#[NX1],C=C1C=C(C#N)c2nc([NH2])c(C#N)cc21,Valid
+435,15,Ene_cyano_C,C=C(C#[NX1])C(=[NH])NN,C=C(C#N)C(=N)NN,Valid
+436,15,Ene_cyano_D,C(C#[NX1])(C#[NX1])=C(S)S,N#CC(C#N)=C(S)S,Valid
+437,12,Ene_cyano_E,[OX1]=C[C!H0]=C(C#[NX1])[#6],CC(=CC=O)C#N,Valid
+438,65,Ene_cyano_F,[OH1]C(=[OX1])c1c([OH1])[cH]c([cH][cH]1)-c2[cH][cH]c(o2)[C!H0]=C(C#[NX1])-c3nccn3,N#CC(=Cc1[cH][cH]c(-c2[cH][cH]c(C(=O)[OH])c([OH])[cH]2)o1)c1nccn1,Valid
+439,25,Ene_cyano_G,"[#7]1([#6])-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1[C!H0]=C(C#[NX1])c2nccs2",CN1C=CC=C1C=C(C#N)c1nccs1,Valid
+440,12,Ene_five_het_H,N1=CC(C(N1)=S)=C,C=C1C=NNC1=S,Valid
+441,23,Ene_five_het_J,"S=[#6]1-,:[#7!H0]-,:[#6]=,:[#6]-,:[#6]2=,:[#6]1C(=[OX1])OC2=[C!H0]",C=C1OC(=O)C2=C1C=CNC2=S,Valid
+442,24,Ene_five_het_L,[OX1]=C1C(=!@[C!H0]c3ccnc3)c2c(cccc2)N1,O=C1Nc2ccccc2C1=Cc1ccnc1,Valid
+443,47,Ene_six_het_B,"c2ccccc2C(=[OX1])[C!H0]=[#6]1-,:[#6](=[OX1])-,:[#7H]-,:[#6](=[OX1])-,:[#6](=[CH]c3ccccc3)-,:[#7!H0]1",O=C1[NH]C(=O)C(=[CH]c2ccccc2)NC1=CC(=O)c1ccccc1,Valid
+444,16,Ene_six_het_C,[OX1]=C1cc[CH2]NC1=[C!H0],C=C1N[CH2]ccC1=O,Valid
+445,17,Ene_rhod_E,S1C(=[OX1])NC(=[SX1])C1=[C!H0]cc,ccC=C1SC(=O)NC1=S,Valid
+446,15,Ene_misc_A,C1([#8])OC([#6])([#8])C=C1,CC1(O)C=CC(O)O1,Valid
+447,41,Ene_misc_B,cc[CH2][C!H0](C=[OX1])N1C(=[OX1])[C!H0]2[CH2]C=C[CH2][C!H0]2C1(=[OX1]),cc[CH2]C(C=O)N1C(=O)C2[CH2]C=C[CH2]C2C1=O,Valid
+448,19,Dhp_amidine_A,[N!H0]1N=C([N!H0])SC(-cc)=C1-cc,ccC1=C(cc)SC(N)=NN1,Valid
+449,31,Dhp_amino_CN_C,"[NH2][#6]1=,:[#6](C#[NX1])-,:[#6!H0](cc)-,:[#6](C#[NX1])=,:[#6](cc)-,:[#8]1",ccC1C(C#N)=C([NH2])OC(cc)=C1C#N,Valid
+450,28,Dhp_amino_CN_D,[NH2]C1=C(C#[NX1])[C!H0](cc)c2c(ccs2)O1,ccC1C(C#N)=C([NH2])Oc2ccsc21,Valid
+451,21,Dhp_amino_CN_H,[NH2]C1=C(C#[NX1])[C!H0](-cc)S[CX4]S1,ccC1SCSC([NH2])=C1C#N,Valid
+452,39,Cyano_amino_het_A,c1(c(nc4c(c1C#[NX1])c(c(cc4)C#[NX1])[NH2])[NH2])C#[NX1],N#Cc1ccc2nc([NH2])c(C#N)c(C#N)c2c1[NH2],Valid
+453,48,Cyano_amino_het_B,n1c([SX2]c3c([NH2])cccc3)c(C#[NX1])c(-c2ccccc2)c(C#[NX1])c1([NH2]),N#Cc1c([NH2])nc(Sc2ccccc2[NH2])c(C#N)c1-c1ccccc1,Valid
+454,19,Cyano_cyano_B,C1(C#[NX1])(C#[NX1])[C!H0](C(=[OX1])C)[C!H0]1,CC(=O)C1CC1(C#N)C#N,Valid
+455,27,Cyano_ene_amine_B,C=CC(C#[NX1])(C#[NX1])C(C#[NX1])=C[NH2],C=CC(C#N)(C#N)C(=C[NH2])C#N,Valid
+456,24,Cyano_ene_amine_C,ccC(=[OX1])[N!H0]C(=[OX1])C(C#[NX1])=[C!H0][N!H0]cc,ccNC=C(C#N)C(=O)NC(=O)cc,Valid
+457,16,Cyano_imine_C,[OX1]=S(=[OX1])C(C#[NX1])=N[N!H0],NN=C(C#N)S(=O)=O,Valid
+458,14,Cyano_imine_D,[OX1]=C1C(C#[NX1])=NNCC1,N#CC1=NNCCC1=O,Valid
+459,19,Cyano_pyridone_D,"[OX1]=[#6]1-,:[#6](=,:[#6]-,:[#6](-,:[#7]-,:[#7]1)C=[OX1])C#[NX1]",N#CC1=CC(C=O)NNC1=O,Valid
+460,22,Cyano_misc_A,c1(c2ccccc2nnc1)C(cc)C#[NX1],ccC(C#N)c1cnnc2ccccc12,Valid
+461,23,Thio_amide_B,[CX4][N!H0]C(cc)=[C!H0]C(=S)[N!H0]c1ccccc1,CNC(=CC(=S)Nc1ccccc1)cc,Valid
+462,25,Thio_amide_C,[C!H0](c1ccccc1)(c2ccccc2)C(=S)[N!H0],NC(=S)C(c1ccccc1)c1ccccc1,Valid
+463,15,Thio_amide_D,[C!H0]N([C!H0])[#6]:[#6][N!H0]C(=S)[C!H0],CC(=S)NC:CN(C)C,Valid
+464,15,Thio_ester_A,C1=C(SC(C=C1)=S)[#7],NC1=CC=CC(=S)S1,Valid
+465,18,Thio_ester_C,"[#7]1-,:[#6](=[OX1])=,:[#6!H0]-,:[#6]([#6])-,:[#16]-,:[#6]1(=S)",CC1C=C(=O)NC(=S)S1,Valid
+466,29,Thio_est_cyano_A,C1=CN(C(c5ccccc15)(C#[NX1])C(=S)S)C=[OX1],N#CC1(C(S)=S)c2ccccc2C=CN1C=O,Valid
+467,33,Thio_imide_A,c2ccccc2N1C(=[OX1])C(Sc3ccccc3)=[C!H0]C1=[OX1],O=C1C=C(Sc2ccccc2)C(=O)N1c1ccccc1,Valid
+468,24,Thio_urea_D,c1(ccccc1)[N!H0]C(=[SX1])N[N!H0]c2ccccc2,S=C(NNc1ccccc1)Nc1ccccc1,Valid
+469,28,Thio_urea_E,c1c([N!H0]C(=[S1])[N!H0][CH2]c2ncccc2)cccc1,S=C(N[CH2]c1ccccn1)Nc1ccccc1,Valid
+470,10,Thio_urea_F,C1[N!H0][N!H0]C(=[SX1])N[N!H0]1,S=C1NNCNN1,Valid
+471,22,Thio_urea_G,"c1ccccc1[N!H0]C(=[SX1])N[N!H0][#6](=,:[#7R])-,:[#7R]",NC(=N)NNC(=S)Nc1ccccc1,Valid
+472,26,Thio_urea_H,"[#6]1(=S)-,:[#7]([CH2]c2occc2)-,:[#6](cc)=,:[#7]-,:[#7!H0]1",ccC1=NNC(=S)N1[CH2]c1ccco1,Valid
+473,25,Thio_urea_I,c1ccccc1[N!H0]C(=[SX1])[N!H0]N=Cc2ccnc2,S=C(NN=Cc1ccnc1)Nc1ccccc1,Valid
+474,18,Thio_urea_J,c1(ccoc1[C!H0])C=N[N!H0]C(=[SX1])[N!H0],Cc1occc1C=NNC(N)=S,Valid
+475,18,Thio_urea_K,"[#6]1(=[SX1])-,:[#7]2-,:[#6]=,:[#6]-,:[#7]=,:[#7]-,:[#6]2=,:[#7][#7!H0]1",S=C1NN=C2N=NC=CN12,Valid
+476,44,Thio_urea_N,o1[cH][cH][cH]c1[CH2][N!H0]C(=S)N([C!H0])[CH2]c2ccccc2,CN([CH2]c1ccccc1)C(=S)N[CH2]c1[cH][cH][cH]o1,Valid
+477,52,Thio_urea_O,[cH]1c([N!H0]C(=S)[N!H0][C!H0]c3oc([C!H0])[cH][cH]3)[cH]c2c(O[CH2]O2)[cH]1,Cc1[cH][cH]c(CNC(=S)Nc2[cH][cH]c3c([cH]2)O[CH2]O3)o1,Valid
+478,19,Thio_urea_P,"[OX1]=C-!@n1ccc2c1-,:[#7!H0]-,:[#6](=S)-,:[#7!H0]2",O=Cn1ccc2c1NC(=S)N2,Valid
+479,22,Thio_urea_R,c1ccccc1[N!H0]C(=S)N[N!H0][C!H0]=[C!H0]C=[OX1],O=CC=CNNC(=S)Nc1ccccc1,Valid
+480,11,Thio_carbam_ene,S1C(=S)NC=C[CX4]1,S=C1NC=CCS1,Valid
+481,22,Thio_cyano_A,[N!H0]1C(=S)[C!H0](C#[NX1])[C!H0](-cc)[C!H0]=C1(-cc),ccC1C=C(cc)NC(=S)C1C#N,Valid
+482,20,Thio_keto_het,"[#6]1=,:[#6](C=S)-,:[#7]2-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]2=,:[#6]1",S=CC1=CC=C2C=CC=CN12,Valid
+483,27,Thiophene_F,S(=[OX1])(=[OX1])[N!H0]c1sc([C!H0])c([C!H0])c1(C(=[OX1])[N!H0]),Cc1sc(NS(=O)=O)c(C(N)=O)c1C,Valid
+484,30,Thiophene_amino_D,C=CC(=[OX1])Nc1sc(C(=[OX1])O)c([C!H0])c1(C#[NX1]),Cc1c(C(O)=O)sc(NC(=O)C=C)c1C#N,Valid
+485,28,Thiophene_amino_E,"[#6]1=,:[#6]-,:[#16]-,:[#6](=,:[#6]1[NH2])[C!H0]=[C!H0][#6]2=,:[#6]-,:[#6]=,:[#6]-,:[#16]2",[NH2]C1=C(C=CC2=CC=CS2)SC=C1,Valid
+486,32,Thiophene_amino_G,cccccc-c1sc([N!H0]C(=[OX1])[#6])c(C(=[OX1])[OH1])c1,CC(=O)Nc1sc(-cccccc)cc1C(=O)[OH],Valid
+487,23,Thiophene_amino_H,[#6!H0][N!H0]c1sc([#6!H0])c([#6!H0])c1C(=[OX1])[N!H0]cc,CNc1sc(C)c(C)c1C(=O)Ncc,Valid
+488,33,Keto_phenone_C,c1(cc3c(c5ccccc15)c4c(C3=[OX1])cccc4)[OH1],O=C1c2ccccc2c2c1cc([OH])c1ccccc12,Valid
+489,35,Keto_phenone_zone_A,c1c(cccc1)C(=[OX1])[N!H0]N=C2c3c(cccc3)c4c2cccc4,O=C(NN=C1c2ccccc2c2ccccc21)c1ccccc1,Valid
+490,13,Keto_keto_beta_B,[CX4]1C(=[OX1])NNC(=[OX1])1,O=C1CC(=O)NN1,Valid
+491,20,Keto_keto_beta_C,c1ccc7c(c1)C(C(=C7[#8!H0])[#6])=[OX1],CC1=C(O)c2ccccc2C1=O,Valid
+492,10,Keto_keto_beta_D,[OX1]=CC=[C!H0][OH1],O=CC=C[OH],Valid
+493,27,Keto_keto_beta_E,[OX1]=C[C!H0]=C([OH1])C([OH1])=[C!H0]C(=[OX1])[#6],CC(=O)C=C([OH])C([OH])=CC=O,Valid
+494,20,Keto_keto_gamma,[OX1]=C2[CX4]CC(=[OX1])c7c2cccc7,O=C1CCC(=O)c2ccccc21,Valid
+495,20,Anil_di_alk_K,c1([NH2])ccc(N([CX3])[CX3])cc1,CN(C)c1ccc([NH2])cc1,Valid
+496,50,Anil_di_alk_L,c1cc3c(cc1)N([CH2][CH2]N4C(c6c(C4=[OX1])cccc6)=[OX1])[CH2][CH2]3,O=C1c2ccccc2C(=O)N1[CH2][CH2]N1[CH2][CH2]c2ccccc21,Valid
+497,42,Anil_alk_bim,[cH]1[cH]c([N!H0][CH2]c2ccccc2)[cH]c2c1n([#6])[cH]n2,Cn1[cH]nc2[cH]c(N[CH2]c3ccccc3)[cH][cH]c21,Valid
+498,33,Anil_OC_no_alk_A,[NH2]c4[cH]nc(Oc5ccccc5)[cH][cH]4,[NH2]c1[cH][cH]c(Oc2ccccc2)n[cH]1,Valid
+499,13,Ene_one_B,C([#16])([#7])=[C!H0]C=[C!H0]C=[OX1],NC(S)=CC=CC=O,Valid
+500,22,Ene_one_C,C1(=[OX1])C(C(C#[NX1])=[C!H0][#7])C([#7])C=C1,NC=C(C#N)C1C(N)C=CC1=O,Valid
+501,21,Ene_one_one_A,[OX1]=CC1=C(SC(=[#6!H0][#6])S1)C=[OX1],CC=C1SC(C=O)=C(C=O)S1,Valid
+502,30,Ene_one_one_B,C1(C(=[OX1])[CH2]C[CH2]C1(=[OX1]))=C([N!H0])C=[OX1],NC(C=O)=C1C(=O)[CH2]C[CH2]C1=O,Valid
+503,11,Ene_one_yne_A,C#CC(=[OX1])C#C,C#CC(=O)C#C,Valid
+504,20,Imine_ene_one_A,C1(C=Nc4c(N1)cccc4)=[C!H0]C=[OX1],O=CC=C1C=Nc2ccccc2N1,Valid
+505,20,Imine_ene_one_B,c1cC(=[OX1])C=C1N=[C!H0]N([CX4])[CX4],CN(C)C=NC1=CC(=O)cc1,Valid
+506,16,Imine_imine_A,c1ccc4c(c1)[#6]([#6]=[#7]4)=[#7!R],N=C1C=Nc2ccccc21,Valid
+507,11,Imine_imine_B,cc[C!H0]=[C!H0][C!H0]=NN=C,ccC=CC=NN=C,Valid
+508,17,Imine_one_fives_B,[N!R]=C2C(=[OX1])c5c(cccc5)S2,N=C1Sc2ccccc2C1=O,Valid
+509,15,Imine_phenol_A,[#6]=[N!R]c3c([OH1])cccc3,C=Nc1ccccc1[OH],Valid
+510,22,Pyrrole_D,"[#7]1(C)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1[CH2][N!H0]C(=[SX1])[N!H0]",CN1C=CC=C1[CH2]NC(N)=S,Valid
+511,24,Pyrrole_M,"[#7]1(c2ccccc2)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1C=N[OH1]",[OH]N=CC1=CC=CN1c1ccccc1,Valid
+512,34,Pyrrole_N,"[#7]1([C!H0]c2[cH][cH]c[cH][cH]2)-,:[#6]([C!H0])=,:[#6!H0]-,:[#6!H0]=,:[#6]1[C!H0]",CC1=CC=C(C)N1Cc1[cH][cH]c[cH][cH]1,Valid
+513,32,Quinone_B,"c1ccc4c(c1)[#6]7=,:[#6]8-,:[#6]([#6]4=[OX1])=,:[#6]-,:[#6]=,:[#6]-,:[#6]8=,:[#7]-,:[#8]7",O=C1C2=CC=CC3=NOC(=C23)c2ccccc21,Valid
+514,36,Quinone_C,[OX1]=C1c2ccccc2C3=C([OH1])C(=[OX1])Nc4cccc1c34,O=C1Nc2cccc3c2C(=C1[OH])c1ccccc1C3=O,Valid
+515,24,Diazox_A,O(c2ccccc2)c3cc1nonc1cc3,c1ccc(Oc2ccc3nonc3c2)cc1,Valid
+516,15,Diazox_B,Clc2cc1nonc1cc2,Clc1ccc2nonc2c1,Valid
+517,29,Diazox_E,[NH2]c1c([NH2])[cH][cH]c2nonc12,[NH2]c1[cH][cH]c2nonc2c1[NH2],Valid
+518,40,Diazox_sulfon_B,c3ccccc3N1[C!H0][C!H0]N([C!H0][C!H0]1)S(=[OX1])(=[OX1])c4c2nsnc2ccc4,O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccccc2)CC1,Valid
+519,26,Sulfonamide_D,c1c(ccc(c1)[N!H0]S(=[OX1])(=[OX1]))[N!H0]S(=[OX1])(=[OX1]),O=S(=O)Nc1ccc(NS(=O)=O)cc1,Valid
+520,15,Sulfonamide_E,cc[N!H0]S(=[OX1])(=[OX1])[N!H0]cc,ccNS(=O)(=O)Ncc,Valid
+521,25,Sulfonamide_F,"[OX1]=S(=[OX1])(cc)[N!H0][#6]1=,:[#7]-,:[#6](=,:[#6]-,:[#16]1)cc",ccC1=CSC(NS(=O)(=O)cc)=N1,Valid
+522,54,Sulfonamide_H,c1([cH][cH]c([NH2])[cH][cH]1)S(=[OX1])(=[OX1])[N!H0]c2[cH][cH][cH]nn2,[NH2]c1[cH][cH]c(S(=O)(=O)Nc2[cH][cH][cH]nn2)[cH][cH]1,Valid
+523,34,Sulfonamide_J,"[#7]1(c2c([N!H0]S(=[OX1])(=[OX1])c3sccc3)cccc2)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6!H0]1",O=S(=O)(Nc1ccccc1N1C=CC=C1)c1cccs1,Valid
+524,22,Imine_ene_A,cc[CH]=[CH][CH]=NN([CX4])[CX4],CN(C)N=[CH][CH]=[CH]cc,Valid
+525,12,Thiazol_SC_A,[#6][SX2]c1n[cH]cs1,CSc1n[cH]cs1,Valid
+526,24,Thiazole_amine_A,[N!H0]c1nc(c2cnc([NH2])s2)cs1,Nc1nc(c2cnc([NH2])s2)cs1,Valid
+527,24,Thiazole_amine_E,[OX1]=C[N!H0]c1c(-cc)nc([CH2]C#[NX1])s1,cc-c1nc([CH2]C#N)sc1NC=O,Valid
+528,26,Thiazole_amine_F,[#6!H0][#7!H0]c1nc(-C2=CN=C3N2C=CS3)cs1,CNc1nc(C2=CN=C3SC=CN23)cs1,Valid
+529,18,Thiazole_amine_G,"[#6]1=,:[#6]-,:[#16]-,:[#6](NNS(=[OX1])=[OX1])=,:[#7]1",O=S(=O)NNC1=NC=CS1,Valid
+530,46,Thiazole_amine_H,"c1ccc(C(=[OX1])[OH1])cc1[N!H0][#6]2=,:[#7]-,:[#6](=,:[#6!H0]-,:[#16]2)c3ccc([C!H0]([C!H0])[C!H0])cc3",CC(C)c1ccc(C2=CSC(Nc3cccc(C(=O)[OH])c3)=N2)cc1,Valid
+531,26,Thiazole_amine_J,"[OX1]=S(=[OX1])(cc)[N!H0][N!H0][#6]1=,:[#7]-,:[#6](=,:[#6]-,:[#16]1)cc",ccC1=CSC(NNS(=O)(=O)cc)=N1,Valid
+532,26,Thiazole_amine_K,"n1c2c(cc5c1-,:[#7]=,:[#6](-,:[#16]5)[#7])-,:[#16]-,:[#6](=,:[#7]2)[#7]",NC1=Nc2nc3c(cc2S1)SC(N)=N3,Valid
+533,25,Thiazole_amine_L,s1ccc(-c2csc([NH2])n2)[cH]1,[NH2]c1nc(-c2ccs[cH]2)cs1,Valid
+534,16,Colchicine_A,"[#6]1(-,:[#6](=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]1)[N!H0])=NC",CN=C1C=CC=CC=C1N,Valid
+535,28,Rhod_sat_C,N1(c2ccccc2)C(=NC=[OX1])S[CH2]C1=[OX1],O=CN=C1S[CH2]C(=O)N1c1ccccc1,Valid
+536,36,Rhod_sat_D,N1(c2ccccc2)C(=[OX1])S[C!H0]([CH2]C(=[OX1])[N!H0]cc)C1=[OX1],ccNC(=O)[CH2]C1SC(=O)N(c2ccccc2)C1=O,Valid
+537,38,Rhod_sat_E,N1(c2ccccc2)C(=[OX1])S[C!H0]([N!H0]c3c4ccccc4ccc3)C1=[OX1],O=C1SC(Nc2cccc3ccccc23)C(=O)N1c1ccccc1,Valid
+538,25,Rhod_sat_F,N1(c2ccccc2)C(=[OX1])S[CH2]C1=S,O=C1S[CH2]C(=S)N1c1ccccc1,Valid
+539,38,Rhod_sat_imine_A,N1(C(=[OX1])c2ccccc2)C(=Nc3ccccc3)S[CH2]C1=[OX1],O=C1[CH2]SC(=Nc2ccccc2)N1C(=O)c1ccccc1,Valid
+540,72,Imidazole_C,[C!H0]1(n2[cH]n[cH][cH]2)c3[cH]c(Br)[cH][cH]c3[CH2][CH2]c4[cH][cH][cH][cH]c14,Brc1[cH][cH]c2c([cH]1)C(n1[cH][cH]n[cH]1)c1[cH][cH][cH][cH]c1[CH2][CH2]2,Valid
+541,56,Phthalimide_misc,[cH]1c(C(=[OX1])[OH1])[cH][cH]c2C(=[OX1])N(c3c[cH]c([#8])c[cH]3)C(=[OX1])c12,Oc1c[cH]c(N2C(=O)c3[cH][cH]c(C(=O)[OH])[cH]c3C2=O)c[cH]1,Valid
+542,40,Hzide_naphth,[cH]1[cH][cH][cH]c9[cH]c([cH][cH]c19)[N!H0][N!H0]C=[OX1],O=CNNc1[cH][cH]c2[cH][cH][cH][cH]c2[cH]1,Valid
+543,20,Naphth_amino_C,"c1ccc4c5c(cccc15)-,:[#6]=,:[#7]-,:[#7!H0]4",C1=NNc2cccc3cccc1c23,Valid
+544,22,Naphth_amino_D,"c1ccc4c5c(cccc15)-,:[#7]=,:[#7]-,:[#7]4",c1cc2c3c(cccc3c1)N=NN2,Valid
+545,35,Naphth_ene_one_B,[#7]c1ccc2c3c1cccc3C(=[OX1])C=C2C(F)(F)(F),Nc1ccc2c3c(cccc13)C(=O)C=C2C(F)(F)F,Valid
+546,27,Naphth_ene_one_C,c1(ccc4c5c(cccc15)C(C=C4)=[#7])[#7],Nc1ccc2c3c(cccc13)C(=N)C=C2,Valid
+547,35,Coumarin_B,"c1([CH2][C!H0]=[CH2])cccc2-,:[#6!H0]=,:[#6](C(=[OX1])[N!H0]cc)-,:[#6](=[OX1])-,:[#8]c12",ccNC(=O)C1=Cc2cccc([CH2]C=C)c2OC1=O,Valid
+548,21,Coumarin_C,C1(C=Nc4c(O1)ccc(Cl)c4)=[OX1],O=C1C=Nc2cc(Cl)ccc2O1,Valid
+549,38,Coumarin_D,c1c2C(c3ccccc3)=[C!H0]C(=[OX1])Oc2cc(O[CH2]coc)c1,coc[CH2]Oc1ccc2c(c1)OC(=O)C=C2c1ccccc1,Valid
+550,28,Coumarin_E,"c1cc2c(o1)cc(Br)c3[#8]-,:[#6](=[OX1])-,:[#6]=,:[#6!H0]c23",O=C1C=Cc2c(c(Br)cc3occc23)O1,Valid
+551,32,Coumarin_F,"c1ccc2c(c1)[#6]=,:[#6](C(=[OX1])[N!H0]c3c(Br)con3)-,:[#6](=[OX1])-,:[#8]2",O=C(Nc1nocc1Br)C1=Cc2ccccc2OC1=O,Valid
+552,36,Coumarin_H,"c1cccc2[#6!H0]=,:[#6](C(=[OX1])[N!H0]c3scc(-cs[c!H0])n3)-,:[#6](=[OX1])-,:[#8]c12",csc-c1csc(NC(=O)C2=Cc3ccccc3OC2=O)n1,Valid
+553,29,Cyanamide_A,[#8]C(=[OX1])[CH2][SX2]C(=NC#[NX1])[N!H0]c1ccccc1,N#CN=C(Nc1ccccc1)S[CH2]C(O)=O,Valid
+554,32,Steroid_A,[OX1]=C1CCC2C3C(=[OX1])CC4CCCC4C3CCC2=C1,O=C1CCC2C3C(CCC2=C1)C1CCCC1CC3=O,Valid
+555,61,Tert_butyl_A,[CH3]C([CH3])([CH3])c1[cH]c(C([CH3])([CH3])[CH3])c(O[C!H0][#7])c[cH]1,[CH3]C([CH3])([CH3])c1[cH]cc(OCN)c(C([CH3])([CH3])[CH3])[cH]1,Valid
+556,87,Tert_butyl_B,[CH3]C([CH3])([CH3])c1c([OH1])c(C([CH3])([CH3])([CH3]))[cH]c([CH2]c2[cH][cH]c([OH1])cc2)[cH]1,[CH3]C([CH3])([CH3])c1[cH]c([CH2]c2ccc([OH])[cH][cH]2)[cH]c(C([CH3])([CH3])[CH3])c1[OH],Valid
+557,27,Hydroquin_A,c1([OH1])ccc([OH1])c(c1)C(=!@C[#7])C=[OX1],NC=C(C=O)c1cc([OH])ccc1[OH],Valid
+558,57,Misc_aminoacid_A,[CX4]c1[cH][cH]c(C(=[OX1])[N!H0][C!H0]([CH2][CH2]S[CH3])C(=[OX1])[OH1])[cH][cH]1,Cc1[cH][cH]c(C(=O)NC([CH2][CH2]S[CH3])C(=O)[OH])[cH][cH]1,Valid
+559,59,Misc_anisole_C,[N!Ho](c1[cH][cH]c(O[CH3])c(O[C!H0])[cH]1)C(=[OX1])[N!H0][CH2][CH2][CH2]N([CH3])cc,COc1[cH]c(NC(=O)N[CH2][CH2][CH2]N([CH3])cc)[cH][cH]c1O[CH3],Valid
+560,49,Misc_cyclopropane,C1([CH2][CH2]1)(C(=[OX1])[N!H0]c2ccc(O[CH2][#8])cc2)S(=[OX1])(=[OX1])-cc,ccS(=O)(=O)C1(C(=O)Nc2ccc(O[CH2]O)cc2)[CH2][CH2]1,Valid
+561,49,Misc_naphthimidazole,"c1c2c(cc5c1cccc5)-,:[#7!H0]-,:[#6](=,:[#7]2)COC(=[OX1])c8cc(cc(c8)[NH2])[NH2]",[NH2]c1cc([NH2])cc(C(=O)OCC2=Nc3cc4ccccc4cc3N2)c1,Valid
+562,40,Misc_stilbene,C1(cc)=C(cc)[CH2][C!H0](C(=[OX1])[#6])[C!H0](C(=[OX1])[OH1])[CH2]1,CC(=O)C1[CH2]C(cc)=C(cc)[CH2]C1C(=O)[OH],Valid
+563,23,Misc_trityl_A,C(cc)(cc)(cc)SccC(=[OX1])[OH1],ccC(cc)(cc)SccC(=O)[OH],Valid
+564,35,Imidazole_amino_A,n1c(c2ccccc2)c(c3ccccc3)n(N=!@[#6])c1[NH2],C=Nn1c([NH2])nc(c2ccccc2)c1c1ccccc1,Valid
+565,39,Phenol_sulfite_A,C(c1ccc([OH1])cc1)(c2ccc([OH1])cc2)OS(=[OX1])=[OX1],O=S(=O)OC(c1ccc([OH])cc1)c1ccc([OH])cc1,Valid
+566,25,Pyrazole_amino_B,"[#16]1-,:[#6]=,:[#6]-,:[#7]=,:[#6]1-[#6]6-,:[#6!H0]=,:[#7]-,:[#7!H0]-,:[#6]([NH2])=,:6",[NH2]C1=C(C2=NC=CS2)C=NN1,Valid
+567,81,Misc_imidazole,"[C!H0](c1[cH][cH]c(Cl)[cH][cH]1)(c2[cH][cH]c(Cl)[cH][cH]2)O[CH2][CH2][CH2][#6]3-,:[#7]([CH3])-,:[#6!H0]=,:[#6!H0]-,:[#7]=,:3",[CH3]N1C=CN=C1[CH2][CH2][CH2]OC(c1[cH][cH]c(Cl)[cH][cH]1)c1[cH][cH]c(Cl)[cH][cH]1,Valid
+568,22,Het_thio_N_5C,"cc[N!H0]C(=[OX1])[#6]1-,:[#7]=,:[#7]-,:[#16]-,:[#6]([N!H0]cc)=,:1",ccNC(=O)C1=C(Ncc)SN=N1,Valid
+569,31,Valproic acid derivatives,[OH1][CX3](=[OX1])[CX4H1]([CX4H2]-C~[#6])([CX4H2]-C~[#6]),C~C[CH2][CH]([CH2]C~C)C(=O)[OH],Valid
+570,5,Aziridines (HS),[#7R1]1-[#6R1]-[#6R1]-1,C1CN1,Valid
+571,5,Oxiranes (HS),[#8R1]1-[#6R1]-[#6R1]-1,C1CO1,Valid
+572,5,Thiiranes (HS),[#16X2R1]1-[#6R1]-[#6R1]-1,C1CS1,Valid
+573,6,1H-Azirines (HS),[#7R1]1-[#6R1]=[#6R1]-1,C1=CN1,Valid
+574,6,2H-Azirines (HS),[#7R1]1=[#6R1]-[#6R1]-1,C1=NC1,Valid
+575,6,Oxirenes (HS),[#8R1]1-[#6R1]=[#6R1]-1,C1=CO1,Valid
+576,6,Thiirenes (HS),[#16X2R1]1-[#6R1]=[#6R1]-1,C1=CS1,Valid
+577,5,Diaziridines (HS),[#7R1]1-[#7R1]-[#6R1]-1,C1NN1,Valid
+578,5,Dioxiranes (HS),[#8R1]1-[#8R1]-[#6R1]-1,C1OO1,Valid
+579,5,Oxaziridines (HS),[#8R1]1-[#7R1]-[#6R1]-1,C1NO1,Valid
+580,5,Thiaziridines (HS),[#16X2R1]1-[#7R1]-[#6R1]-1,C1NS1,Valid
+581,6,1H-Diazirenes (HS),[#7R1]1-[#7R1]=[#6R1]-1,C1=NN1,Valid
+582,6,3H-Diazirenes (HS),[#7R1]1=[#7R1]-[#6R1]-1,C1N=N1,Valid
+583,6,Oxazirenes  (HS),[#7R1]1=[#6R1]-[#8R1]-1,C1=NO1,Valid
+584,6,Thiazerenes  (HS),[#7R1]1=[#6R1]-[#16X2R1]-1,C1=NS1,Valid
+585,5,Triaziridines (HS),[#7R1]1-[#7R1]-[#7R1]-1,N1NN1,Valid
+586,5,Trioxiranes (HS),[#8R1]1-[#8R1]-[#8R1]-1,O1OO1,Valid
+587,5,Trithiiranes (HS),[#16X2R1]1-[#16X2R1]-[#16X2R1]1,S1SS1,Valid
+588,5,Oxadiaziridines (HS),[#8R1]1-[#7R1]-[#7R1]1,N1NO1,Valid
+589,5,Dioxaziridines (HS),[#8R1]1-[#8R1]-[#7R1]1,N1OO1,Valid
+590,5,Thiodiaziridines (HS),[#16X2R1]1-[#7R1]-[#7R1]1,N1NS1,Valid
+591,5,Dithiaziridines (HS),[#16X2R1]1-[#16X2R1]-[#7R1]1,N1SS1,Valid
+592,6,1H-Triazirene  (HS),[#7R1]1-[#7R1]=[#7R1]1,N1N=N1,Valid
+593,6,Oxadiazirenes  (HS),[#7R1]1=[#7R1]-[#8R1]1,N1=NO1,Valid
+594,6,Thiodiazirenes  (HS),[#7R1]1=[#7R1]-[#16X2R1]1,N1=NS1,Valid
+595,6,Azetidines (HS),[#7R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1CNC1,Valid
+596,6,Oxetanes (HS),[#8R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1COC1,Valid
+597,6,Thietanes (HS),[#16X2R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1CSC1,Valid
+598,7,1-Azetines (HS),[#7R1]1=[#6R1]-[#6R1]-[#6R1]-1,C1=NCC1,Valid
+599,7,2-Azetines (HS),[#7R1]1-[#6R1]=[#6R1]-[#6R1]-1,C1=CNC1,Valid
+600,8,Azetes (HS),[#7R1]1=[#6R1][#6R1]=[#6R1]1,C1=CN=C1,Valid
+601,7,Oxetenes (HS),[#8R1]1[#6R1]=[#6R1][#6R1]1,C1C=CO1,Valid
+602,7,Thietenes (HS),[#16X2R1]1[#6R1]=[#6R1][#6R1]1,C1C=CS1,Valid
+603,6,"1,2-Diazetidines (HS)",[NR1]1[CR1][CR1][NR1]1,C1CNN1,Valid
+604,6,"1,3-Diazetidines (HS)",[NR1]1[CR1][NR1][CR1]1,C1NCN1,Valid
+605,6,"1,2-Dioxetanes (HS)",[OR1]1[OR1][CR1][CR1]1,C1COO1,Valid
+606,6,"1,3-Dioxetanes (HS)",[OR1]1[CR1][OR1][CR1]1,C1OCO1,Valid
+607,6,"1,2-Dithietanes (HS)",[SX2R1]1[SX2R1][CR1][CR1]1,C1CSS1,Valid
+608,6,"1,3-Dithietanes (HS)",[SX2R1]1[CR1][SX2R1][CR1]1,C1SCS1,Valid
+609,7,Dioxetenes (HS),"[#8R1]1-,:[#8R1]-,:[#6R1]=,:[#6R1]-,:1",C1=COO1,Valid
+610,7,Dithietenes (HS),"[#16R1]1-,:[#16R1]-,:[#6R1]=,:[#6R1]-,:1",C1=CSS1,Valid
+611,7,Pyrrolidines (HS),[NR1]1[CR1][CR1][CR1][CR1]1,C1CCNC1,Valid
+612,7,Tetrahydrofurans (HS),[OR1]1[CR1][CR1][CR1][CR1]1,C1CCOC1,Valid
+613,7,Tetrahydrothiophenes (HS),[SR1]1[CR1][CR1][CR1][CR1]1,C1CCSC1,Valid
+614,8,1-Pyrrolines (HS),[NR1]1=[CR1][CR1][CR1][CR1]1,C1CC=NC1,Valid
+615,8,2-Pyrrolines (HS),[NR1]1[CR1]=[CR1][CR1][CR1]1,C1CNC=C1,Valid
+616,8,3-Pyrrolines (HS),[NR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCN1,Valid
+617,8,"2,3-Dihydrofurans (HS)",[OR1]1[CR1]=[CR1][CR1][CR1]1,C1COC=C1,Valid
+618,8,"2,5-Dihydrofurans (HS)",[OR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCO1,Valid
+619,8,"2,3-Dihydrothiophenes (HS)",[SR1]1[CR1]=[CR1][CR1][CR1]1,C1CSC=C1,Valid
+620,8,"2,5-Dihydrothiophenes (HS)",[SR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCS1,Valid
+621,7,Pyrroles (HS),[nR1]1[cR1][cR1][cR1][cR1]1,c1ccnc1,Valid
+622,7,Furans (HS),[oR1]1[cR1][cR1][cR1][cR1]1,c1ccoc1,Valid
+623,7,Thiophenes (HS),[sR1]1[cR1][cR1][cR1][cR1]1,c1ccsc1,Valid
+624,13,Indoles,[cR1]1[cR1][cR1][cR1][cR2]2[nR1][cR1][cR1][cR2]12,c1ccc2nccc2c1,Valid
+625,13,Benzofurans,[cR1]1[cR1][cR1][cR1][cR2]2[oR1][cR1][cR1][cR2]12,c1ccc2occc2c1,Valid
+626,13,Benzothiophenes,[cR1]1[cR1][cR1][cR1][cR2]2[sR1][cR1][cR1][cR2]12,c1ccc2sccc2c1,Valid
+627,7,Pyrazolidines (HS),[NR1]1[NR1][CR1][CR1][CR1]1,C1CNNC1,Valid
+628,7,Imidazolidines (HS),[NR1]1[CR1][NR1][CR1][CR1]1,C1CNCN1,Valid
+629,7,"1,2-Dioxolanes (HS)",[OR1]1[OR1][CR1][CR1][CR1]1,C1COOC1,Valid
+630,7,"1,3-Dioxolanes (HS)",[OR1]1[CR1][OR1][CR1][CR1]1,C1COCO1,Valid
+631,7,"1,2-Dithiolanes (HS)",[SR1]1[SR1][CR1][CR1][CR1]1,C1CSSC1,Valid
+632,7,"1,3-Dithiolanes (HS)",[SR1]1[CR1][SR1][CR1][CR1]1,C1CSCS1,Valid
+633,8,1-Pyrazolines (HS),[NR1]1=[NR1][CR1][CR1][CR1]1,C1CN=NC1,Valid
+634,8,2-Pyrazolines (HS),[NR1]1[NR1]=[CR1][CR1][CR1]1,C1CNN=C1,Valid
+635,8,2-Imidazolines (HS),[NR1]1=[CR1][NR1][CR1][CR1]1,C1CN=CN1,Valid
+636,8,3-Imidazolines (HS),[NR1]1[CR1][NR1]=[CR1][CR1]1,C1C=NCN1,Valid
+637,8,4-Imidazolines (HS),[NR1]1[CR1][NR1][CR1]=[CR1]1,C1NC=CN1,Valid
+638,8,"1,2-Dioxolenes (HS)",[OR1]1[OR1][CR1]=[CR1][CR1]1,C1C=COO1,Valid
+639,8,"1,3-Dioxolenes (HS)",[OR1]1[CR1][OR1][CR1]=[CR1]1,C1OC=CO1,Valid
+640,8,"1,2-Dithiolenes (HS)",[SR1]1[SR1][CR1]=[CR1][CR1]1,C1C=CSS1,Valid
+641,8,"1,3-Dithiolenes (HS)",[SR1]1[CR1][SR1][CR1]=[CR1]1,C1SC=CS1,Valid
+642,7,Pyrazoles (HS),[nR1]1[nR1][cR1][cR1][cR1]1,c1cnnc1,Valid
+643,7,Imidazoles (HS),[nR1]1[cR1][nR1][cR1][cR1]1,c1cncn1,Valid
+644,7,"1,2-Oxazoles (HS)",[oR1]1[nR1][cR1][cR1][cR1]1,c1cnoc1,Valid
+645,7,"1,3-Oxazoles (HS)",[oR1]1[cR1][nR1][cR1][cR1]1,c1cocn1,Valid
+646,7,"1,2-Thiazoles (HS)",[sR1]1[nR1][cR1][cR1][cR1]1,c1cnsc1,Valid
+647,7,"1,3-Thiazoles (HS)",[sR1]1[cR1][nR1][cR1][cR1]1,c1cscn1,Valid
+648,7,"1,2,3-Triazolidines (HS)",[NR1]1[NR1][NR1][CR1][CR1]1,C1CNNN1,Valid
+649,7,"1,2,4-Triazolidines (HS)",[NR1]1[NR1][CR1][NR1][CR1]1,C1NCNN1,Valid
+650,7,"1,2,3-Trioxolanes (HS)",[OR1]1[OR1][OR1][CR1][CR1]1,C1COOO1,Valid
+651,7,"1,2,4-Trioxolanes (HS)",[OR1]1[OR1][CR1][OR1][CR1]1,C1OCOO1,Valid
+652,7,"1,2,3-Trithiolanes (HS)",[SR1]1[SR1][SR1][CR1][CR1]1,C1CSSS1,Valid
+653,7,"1,2,4-Trithiolanes (HS)",[SR1]1[SR1][CR1][SR1][CR1]1,C1SCSS1,Valid
+654,8,"1,2,3-Trioxoles (HS)",[OR1]1[OR1][OR1][CR1]=[CR1]1,C1=COOO1,Valid
+655,8,"1,2,3-Trithioles (HS)",[SR1]1[SR1][SR1][CR1]=[CR1]1,C1=CSSS1,Valid
+656,7,"1,2,3-Triazoles (HS)",[nR1]1[nR1][nR1][cR1][cR1]1,c1cnnn1,Valid
+657,7,"1,2,4-Triazoles (HS)",[nR1]1[nR1][cR1][nR1][cR1]1,c1ncnn1,Valid
+658,7,"1,2,3-Oxadiazoles (HS)",[oR1]1[nR1][nR1][cR1][cR1]1,c1conn1,Valid
+659,7,"1,2,4-Oxadiazoles (HS)",[oR1]1[nR1][cR1][nR1][cR1]1,c1ncon1,Valid
+660,7,"1,2,5-Oxadiazoles (furazanes) (HS)",[oR1]1[nR1][cR1][cR1][nR1]1,c1cnon1,Valid
+661,7,"1,3,4-Oxadiazoles (HS)",[oR1]1[cR1][nR1][nR1][cR1]1,c1nnco1,Valid
+662,7,Tetrazolidines (HS),[NR1]1[NR1][NR1][NR1][CR1]1,C1NNNN1,Valid
+663,7,Tetraoxolanes (HS),[OR1]1[OR1][OR1][OR1][CR1]1,C1OOOO1,Valid
+664,7,Tetrathiolanes (HS),[SR1]1[SR1][SR1][SR1][CR1]1,C1SSSS1,Valid
+665,7,Tetrazoles (HS),[nR1]1[nR1][nR1][nR1][cR1]1,c1nnnn1,Valid
+666,7,"1,2,3,4-Oxatriazoles (HS)",[oR1]1[nR1][nR1][nR1][cR1]1,c1nnno1,Valid
+667,7,"1,2,3,5-Oxatriazoles (HS)",[oR1]1[nR1][nR1][cR1][nR1]1,c1nnon1,Valid
+668,7,"1,2,3,4-Thiatriazoles (HS)",[sR1]1[nR1][nR1][nR1][cR1]1,c1nnns1,Valid
+669,7,"1,2,3,5-Thiatriazoles (HS)",[sR1]1[nR1][nR1][cR1][nR1]1,c1nnsn1,Valid
+670,7,Pentazolidines (HS),[NR1]1[NR1][NR1][NR1][NR1]1,N1NNNN1,Valid
+671,7,Pentaoxolanes (HS),[OR1]1[OR1][OR1][OR1][OR1]1,O1OOOO1,Valid
+672,7,Pentathiolanes (HS),[SR1]1[SR1][SR1][SR1][SR1]1,S1SSSS1,Valid
+673,7,Pentazoles,[nR1]1[nR1][nR1][nR1][nR1]1,n1nnnn1,Valid
+674,8,Piperidines (HS),[NR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCNCC1,Valid
+675,8,Tetrahydropyrans (HS),[OR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCOCC1,Valid
+676,8,Tetrahydrothiopyrans (HS),[SR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCSCC1,Valid
+677,9,Pyrans (HS),"[OR1]1[CR1]=[CR1][CR1]-,=[CR1]-,=[CR1]1",C1CC=COC1,Valid
+678,9,Thiopyrans (HS),"[SR1]1[CR1]=[CR1][CR1]-,=[CR1]-,=[CR1]1",C1CC=CSC1,Valid
+679,8,Pyridines (HS),[nR1]1[cR1][cR1][cR1][cR1][cR1]1,c1ccncc1,Valid
+680,8,Pyridazines (HS),[nR1]1[nR1][cR1][cR1][cR1][cR1]1,c1ccnnc1,Valid
+681,8,Pyrimidines (HS),[nR1]1[cR1][nR1][cR1][cR1][cR1]1,c1cncnc1,Valid
+682,8,Pyrazines (HS),[nR1]1[cR1][cR1][nR1][cR1][cR1]1,c1cnccn1,Valid
+683,8,Pentazines,[nR1]1[nR1][nR1][nR1][nR1][cR1]1,c1nnnnn1,Valid
+684,8,Hexazines,[nR1]1[nR1][nR1][nR1][nR1][nR1]1,n1nnnnn1,Valid
+685,8,Hexahydropentazines (HS),[NR1]1[NR1][NR1][NR1][NR1][CR1]1,C1NNNNN1,Valid
+686,8,Pentoxanes (HS),[OR1]1[OR1][OR1][OR1][OR1][CR1]1,C1OOOOO1,Valid
+687,8,Pentathianes (HS),[SR1]1[SR1][SR1][SR1][SR1][CR1]1,C1SSSSS1,Valid
+688,5,"Cumulated alkadienes (1,2-alkadienes)",[CX3]=[CX2]=[CX3],C=C=C,Valid
+689,5,Allyl fluorides,[CX3]=[CX3][CX4]F,C=CCF,Valid
+690,6,Allyl chlorides,[CX3]=[CX3][CX4]Cl,C=CCCl,Valid
+691,6,Allyl bromides,[CX3]=[CX3][CX4]Br,C=CCBr,Valid
+692,5,Allyl iodides,[CX3]=[CX3][CX4]I,C=CCI,Valid
+693,4,Vinyl fluorides,F[CX3]=[CX3],C=CF,Valid
+694,5,Vinyl chlorides,Cl[CX3]=[CX3],C=CCl,Valid
+695,5,Vinyl bromides,Br[CX3]=[CX3],C=CBr,Valid
+696,4,Vinyl iodides,I[CX3]=[CX3],C=CI,Valid
+697,4,Alkynyl fluorides,F[CX2]#[CX2],C#CF,Valid
+698,5,Alkynyl chlorides,Cl[CX2]#[CX2],C#CCl,Valid
+699,4,Alkynyl iodides,I[CX2]#[CX2],C#CI,Valid
+700,5,Alkynyl bromides,Br[CX2]#[CX2],C#CBr,Valid
+701,3,Dialkylthioethers,"[CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))][SX2][CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))]",CSC,Valid
+702,3,Alkylarylthioethers,"[CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))][SX2]c",CSc,Valid
+703,3,Diarylthioethers,c[SX2&!$([SX2r3])]c,cSc,Valid
+704,10,"1,2 – Diphenols",c([OH1])c([OH1]),[OH]cc[OH],Valid
+705,10,"1,2 – Dithiophenols",c([SH1])c([SH1]),[SH]cc[SH],Valid
+706,5,Alkynyl ethers,"[CX2]#[CX2][OX2][#6&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([OX2])=[OX1,SX1,NX2,C])]",COC#C,Valid
+707,5,Alkynyl thioethers,"[CX2]#[CX2][SX2][#6&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([OX2])=[OX1,SX1,NX2,C])]",CSC#C,Valid
+708,7,Aldehyde,[CX3H1](=O)[#6],C[CH]=O,Valid
+709,3,Formaldehyde,[CX3H2](=O),C=O,Valid
+710,7,Ketone,[C][C](=O)[C],CC(C)=O,Valid
+711,3,Nitrile,[C]#[N],C#N,Valid
+712,27,Naphthafurans,c1cccc2c1c3c(c5CNCOc25)cco3,C1NCc2c(c3ccccc3c3occc23)O1,Valid
+713,42,Anthrones,"[#6]2=,:[#6]3-,:[#6]4=,:[#6](-,:[#6]=,:[#6]-,:[#6]=,:[#6]4)-,:[#6](=O)-,:[#6]4=,:[#6]3-,:[#6](=,:[#6]-,:[#6]=,:[#6]4)[#7]-,:[#6]2=O",O=C1C=C2C3=C(C=CC=C3)C(=O)C3=C2C(=CC=C3)N1,Valid
+714,19,Indenones,"[#6R1]1-,:[#6R1](=[OX1])c2ccccc2-,:[#6]([NX3])=,:1",NC1=CC(=O)c2ccccc21,Valid
+715,17,Indolines,[CX4]1c2ccccc2[NX3]([CX4][CX4][CX4][NX3])[CX4]1,NCCCN1CCc2ccccc21,Valid
+716,14,Alkylimidazoles_B,[nv3X2]1cncc1[CX4][CX4][NH2],[NH2]CCc1cncn1,Valid
+717,10,Heterylimidazoles,[nv3X3]1c(-c[nv3X2])c[nv3X2]c1,nc-c1cncn1,Valid
+718,14,Diarylamines,c([nv3X2])(c)[NX3H1!R]c([nv3X2])(c),cc(n)[NH]c(c)n,Valid
+719,21,Heterylsulfides,"[SX2]-[#6R1]2=,:[#7R1]-,:[#6R1]=,:[#6R1]-,:[#7R2]3-,:[#6R1](=O)-,:[#7R1]-,:[#7R1]=,:[#6R2]23",O=C1NN=C2C(S)=NC=CN12,Valid
+720,21,Pyrimidinetriones,C1=C([OH1])[NX3][CX3](=[OX1])[NX3][CX3]1(=[OX1]),O=C1C=C([OH])NC(=O)N1,Valid
+721,16,Benzoxozinones,c1cccc2[NX3][CX4][CX3](=[OX1])[OX2]c12,O=C1CNc2ccccc2O1,Valid
+722,10,Alkylimidazole_C,nc[nv3X3Hr5]c[CX4]c[nv3X2],ncCc[nH]cn,Valid
+723,17,"A1, A2, A4-A12, B2, B3, B4, B6",[OH][CX3](=[OX1])c1ncccc1,O=C([OH])c1ccccn1,Valid
+724,18,B1,c1cccc2c1ccc([OH])n2,[OH]c1ccc2ccccc2n1,Valid
+725,18,"B7, B8, B9, B12",c1ccc([OH])c2c1cccn2,[OH]c1cccc2cccnc12,Valid
+726,18,B10,c1ccc([SH])c2c1cccn2,[SH]c1cccc2cccnc12,Valid
+727,23,B11,c1ccc([CX3](=[OX1])[OH])c2c1cccn2,O=C([OH])c1cccc2cccnc12,Valid
+728,26,C2,[NH2]c1nc([NH2])cc([OH])n1,[NH2]c1cc([OH])nc([NH2])n1,Valid
+729,18,"C3, C7, C8",[SH]c1nc([OH])ccn1,[OH]c1ccnc([SH])n1,Valid
+730,18,C4,[OH]c1nc([SH])ccn1,[OH]c1nccc([SH])n1,Valid
+731,26,C5,[SH]c1nc([CH3])cc([CH3])n1,[CH3]c1cc([CH3])nc([SH])n1,Valid
+732,18,C5*,[SH]c1nc([CX4])cc([CX4])n1,Cc1cc(C)nc([SH])n1,Valid
+733,25,"C6, C12",[OH]c1nc([OH])cc([CH3])n1,[CH3]c1cc([OH])nc([OH])n1,Valid
+734,21,"C6*, C12*",[OH]c1nc([OH])cc([CX4])n1,Cc1cc([OH])nc([OH])n1,Valid
+735,21,C9,[NH2]c1ncnc2c1nc[nH]2,[NH2]c1ncnc2[nH]cnc12,Valid
+736,18,C9*,[NH2]c1ncnc2c1nc[nX3]2,[NH2]c1ncnc2ncnc12,Valid
+737,16,"D1, D3, D4, D6-D11","O=[#6]1-,:[#6]([OH])=,:[#6]-,:[#8]-,:[#6]=,:[#6]-,:1",O=C1C=COC=C1[OH],Valid
+738,16,"D2, D5","S=[#6]1-,:[#6]([OH])=,:[#6]-,:[#8]-,:[#6]=,:[#6]-,:1",[OH]C1=COC=CC1=S,Valid
+739,16,D12,"O=[#6]1-,:[#8]-,:[#6]=,:[#6]-,:[#6]=,:[#6]([OH])-,:1",O=C1OC=CC=C1[OH],Valid
+740,16,"E1, E10","O=[#6]1-,:[#7]([OH])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1",O=C1C=CC=CN1[OH],Valid
+741,16,E2,"S=[#6]1-,:[#7]([OH])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1",[OH]N1C=CC=CC1=S,Valid
+742,22,"E3*, E4*, E5*","O=[#6]1-,:[#6]([OH])=,:[#6]([CX4])-,:[#7]([CX4])-,:[#6]=,:[#6]-,:1",CC1=C([OH])C(=O)C=CN1C,Valid
+743,16,"E6*, E8*","O=[#6]1-,:[#7X3]-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",O=C1NC=CC=C1[OH],Valid
+744,22,"E7*, E11*, E12*","S=[#6]1-,:[#6]([OH])=,:[#6]([CX4])-,:[#7]([CX4])-,:[#6]=,:[#6]-,:1",CC1=C([OH])C(=S)C=CN1C,Valid
+745,23,E9,"S=[#6]1-,:[#7]([CH3])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",[CH3]N1C=CC=C([OH])C1=S,Valid
+746,19,E9*,"S=[#6]1-,:[#7]([CX4])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",CN1C=CC=C([OH])C1=S,Valid
+747,21,"F1, F3-F12",[OH]c1ccccc1[CX3](=[OX1])[OH],O=C([OH])c1ccccc1[OH],Valid
+748,22,F2,[OH]c1ccccc1[CX3](=[OX1])[NH2],[NH2]C(=O)c1ccccc1[OH],Valid
+749,14,G1,[CX4][CX3](=[OX1])[NX3H1][OH],CC(=O)[NH][OH],Valid
+750,11,G1*,[CX4][CX3](=[OX1])[NX3][OH],CC(=O)N[OH],Valid
+751,19,G2,[nX3H]1cccc1C(=[OX1])[OH],O=C([OH])c1ccc[nH]1,Valid
+752,16,G2*,[nX3]1cccc1C(=[OX1])[OH],O=C([OH])c1cccn1,Valid
+753,24,G3,c1ccnc(c1)C[NX3H]Cc2ccccn2,C([NH]Cc1ccccn1)c1ccccn1,Valid
+754,21,G3*,c1ccnc(c1)C[NX3]Cc2ccccn2,C(NCc1ccccn1)c1ccccn1,Valid
+755,20,G4,C1C[NX3H1]CC[NX3H1]CC[NX3H1]1,C1C[NH]CC[NH]CC[NH]1,Valid
+756,11,G4*,C1C[NX3]CC[NX3]CC[NX3]1,C1CNCCNCCN1,Valid
+757,27,G5,"c1ccc2c(c1)-,:[#6](=O)-,:[#6]=,:[#6](-,:[#6]2=O)[OH]",O=C1C=C([OH])C(=O)c2ccccc21,Valid
+758,30,G6,c1cnc(cc1[CX4][OH])c2cc(ccn2)[CX4][OH],[OH]Cc1ccnc(c2cc(C[OH])ccn2)c1,Valid
+759,22,G7,c1cc2c(nc1)c3c(cccn3)cc2,c1cnc2c(c1)ccc1cccnc12,Valid
+760,16,G8,c1ccc(c(c1)[OH])[OH],[OH]c1ccccc1[OH],Valid
+761,18,"G11, G12","[OH][#6]1=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]1=[OX1]",O=C1C=CC=CC=C1[OH],Valid
+762,22,H1,c1ccc2c(c1)ccc(c2[OH])[OH],[OH]c1ccc2ccccc2c1[OH],Valid
+763,22,H2,c1ccc2cc(c(cc2c1)[OH])[OH],[OH]c1cc2ccccc2cc1[OH],Valid
+764,28,H3,c1cc(c(c(c1)[NH2])[OH])C(=[OX1])[OH],[NH2]c1cccc(C(=O)[OH])c1[OH],Valid
+765,27,H4,c1cc(c(c(c1)[OH])[OH])C(=[OX1])[OH],O=C([OH])c1cccc([OH])c1[OH],Valid
+766,25,H5,c1ccc(c(c1)c2nc3ccccc3o2)[OH],[OH]c1ccccc1c1nc2ccccc2o1,Valid
+767,25,H6,c1ccc(c(c1)c2nc3ccccc3s2)[OH],[OH]c1ccccc1c1nc2ccccc2s1,Valid
+768,29,H7,[CH3]c1ccc(cc1)[Sv6X4](=[OX1])(=[OX1])[NX3H2],[CH3]c1ccc(S([NH2])(=O)=O)cc1,Valid
+769,25,H7*,[CX4]c1ccc(cc1)[Sv6X4](=[OX1])(=[OX1])[NX3H2],Cc1ccc(S([NH2])(=O)=O)cc1,Valid
+770,13,H8*- H12*,C[CX3](=[OX1])[CX4][CX3](=[OX1])C,CC(=O)CC(C)=O,Valid
+771,4,Pt,[Pt],[Pt],Valid
+772,7,N-methylol derivatives,[OX2;H1][CH2][NX3],N[CH2]O,Valid
+773,9,"α,β unsaturated carbonyls",[CX3](=[OX1])[CX3H1]=[CX3],C=[CH]C=O,Valid
+774,34,Cyanothiopyrans,[NH2]C1=C(C#[NX1])[C!H0](-cc)C(C#[NX1])=C([NH2])S1,ccC1C(C#N)=C([NH2])SC([NH2])=C1C#N,Valid
+775,28,Cyanodithiine,"[#16X2]1-,:[#6X3]([CX2]#[NX1])=,:[#6X3]([CX2]#[NX1])-,:[#16X2]-,:[#6X3]([CX2]#[NX1])=,:[#6X3]1([CX2]#[NX1])",N#CC1=C(C#N)SC(C#N)=C(C#N)S1,Valid
+776,51,Cyanopyridinones,"[OX1]=[#6X3]1-,:[#6X3]=,:[#6X3]-,:[#6X3]([CX2]#[NX1])=,:[#6X3]2-,:[#7X3]([CX4][CX4]([OX2H1])[CX4][NX3H1]c5ccccc5)-,:[#6]3ccccc3-,:[#7X3]12",N#CC1=C2N(CC([OH])C[NH]c3ccccc3)C3ccccc3N2C(=O)C=C1,Valid
+777,46,Thienopyridinones,[SX2]1C(=C(C4=C1[NX3!H0]C(C(=[C!H0]4)C(=[OX1])[OX2H1])=[OX1])[NX3H2])C(=[OX1])[NX3!H0],NC(=O)C1=C([NH2])C2=C(NC(=O)C(C(=O)[OH])=C2)S1,Valid
+778,33,Pyranopyridinones,"[OX2]1[CX3]([NX3H2])=[CX3]([CX2]#[NX1])[CX4][#6X3]2[#6X3](=[OX1])-,:[#7X3H1]-,:[#6X3]=,:[#6X3]-,:[#6X3]12",N#CC1=C([NH2])OC2C=C[NH]C(=O)C2C1,Valid
+779,36,Indoloquinones,"[#6X3]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]2-,:[#6X3]1-,:[#6X3](=[OX1])-,:[#6X3]3-,:[nX3]4-,:[#6X3](-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]4)=,:[#6X3]-,:[#6X3]3-,:[#6X3]2=[OX1]",O=C1C2CC=CC=C2C(=O)C2C=C3C=CC=Cn3C21,Valid
+780,11,Thiopyrylium,c1[#16+]cccc1,c1cccc[S+]1,Valid
+781,32,Pyrimidinones_B,"[OX1]=[#6X3]1-,:[#6X3]2scc-,:[#6X3]2-,:[#7X3]3-,:[#6X3](=,:[#7X2]-,:[#7X2]=,:[#6X3]3[CX4])-,:[#7X3]1[CX4H3]",CC1=NN=C2N([CH3])C(=O)C3sccC3N12,Valid
+782,35,Oxadiazoles,o1nc([CX4])nc1[CX4H2][SX4](=[OX1])(=[OX1])[CX4H2][CX3](=[OX1])[NX3!H0],Cc1noc([CH2]S(=O)(=O)[CH2]C(N)=O)n1,Valid
+783,18,Cycloheptenones,"[#6]1-,:[#6]=,:[#6]-,:[#6X3](=[OX1])-,:[#6]([OX2H1])=,:[#6]-,:[#6]=,:1",O=C1C=CC=CC=C1[OH],Valid
+784,21,Thiazoles,[nX2]1[cX3](-[cX3])[sX2][cX3][cX3]1[CX3](=[OX1])[NX3H2],c-c1nc(C([NH2])=O)cs1,Valid
+785,32,Aminopyrimidines_A,c1[nX2]c[nX2][nX3]1[CX4][CX4][NX3]([CX4])-c2cc[nX2]c(-c3cc[nX2]cc3)[nX2]2,CN(CCn1cncn1)c1ccnc(-c2ccncc2)n1,Valid
+786,19,Aminopyrimidines_B,[NX3H2]c1ncnc2ncccc21,[NH2]c1ncnc2ncccc12,Valid
+787,1,Radical,[#16;X3v3+0],S,Valid
+788,4,5 - Alcohol,[OX2H1!$([OX2H1][CX4H3])!$([OX2H1]-c)!$([OX2H1][CX3]=[OX1])!$([OX2H1][CX4H2][CX4H2][OX2H1])!$([OX2H1][CX4H2][CX4H2][OX2H0!R])!$([OX2H1][CX4H2][CX4H1][OX2H0!R])!$([OX2H1][CX4H1][CX4H2][OX2H0!R])],[OH],Valid
+789,9,6 - Methanol,[CX4H3][OX2H1],[CH3][OH],Valid
+790,1,7 - Water,[OX2H2],O,Valid
+791,7,10 - Aldehyde,[CX3H1]([#6])=[OX1],C[CH]=O,Valid
+792,8,12 - Formate group,[CX3H1](=[OX1])[OX2][#6],CO[CH]=O,Valid
+793,13,24 - CCl4,[CX4]([Cl])([Cl])([Cl])[Cl],ClC(Cl)(Cl)Cl,Valid
+794,5,28 - Carbon disulphide,[SX1]=[CX2]=[SX1],S=C=S,Valid
+795,15,30 - Furfural,"[OX2]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]([CX3H1]=[OX1])-,:1",O=[CH]C1=CC=CO1,Valid
+796,18,31 - Ethanediol,[OX2H1][CX4H2][CX4H2][OX2H1],[OH][CH2][CH2][OH],Valid
+797,1,32 - Iodo compounds,[I],I,Valid
+798,2,33 - Bromo compounds,[Br!$([Br][cR])],Br,Valid
+799,15,35 - Dimethylsulphoxide,[CX4H3][Sv4X3](=[OX1])[CX4H3],[CH3]S([CH3])=O,Valid
+800,9,36 - Acrylonitrile,[CX3H2]=[CX3H1][CX2]#[NX1],C=[CH]C#N,Valid
+801,5,"37 - Cl, double bonded carbon",[Cl][CX3]=[CX3],C=CCl,Valid
+802,8,41 - Acrylate,[#6!$([CX4H3])!$([CX4H2])][CX3](=[OX1])[OX2][#6],COC(C)=O,Valid
+803,26,44 - Methylpyrrolidone,[CX4H2]1[NX3]([CX4H3])[CX3](=[OX1])[CX4H2][CX4H2]1,[CH3]N1[CH2][CH2][CH2]C1=O,Valid
+804,27,49 - Morpholine,[OX2]1[CX4H2][CX4H2][NX3H1][CX4H2][CX4H2]1,[CH2]1[CH2]O[CH2][CH2][NH]1,Valid
+805,7,54 - Anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+806,6,5 - CH2=CH (2 - Olefin group),[CX3H2]=[CX3H1],[CH]=C,Valid
+807,9,6 - CH=CH (2 - Olefin group),[CX3H1]=[CX3H1],[CH]=[CH],Valid
+808,3,7 - CH2=C (2 - Olefin group),[CX3H2]=[CX3H0],C=C,Valid
+809,6,8 - CH=C (2 - Olefin group),[CX3H1]=[CX3H0],[CH]=C,Valid
+810,3,9 - C=C (2 - Olefin group),[CX3H0]=[CX3H0],C=C,Valid
+811,5,14 - ACCH (4 - Aromatic carbon-alkane),[cR]-[CX4H1],[CH]c,Valid
+812,4,15 - OH (5 - Alcohol),[OX2H1!$([OX2H1][CX4H3])!$([OX2H1]-c)!$([OX2H1][CX3]=[OX1])!$([OX2H1][CX4H2][CX4H2][OX2H1])!$([OX2H1][CX4H2][CX4H2][OX2H0!R])!$([OX2H1][CX4H2][CX4H1][OX2H0!R])!$([OX2H1][CX4H1][CX4H2][OX2H0!R])],[OH],Valid
+813,9,16 - CH3OH (6 - Metanol),[CX4H3][OX2H1],[CH3][OH],Valid
+814,1,17 - H2O (7 - Water),[OX2H2],O,Valid
+815,11,19 - CH3CO (9 - Сarbonyl),[CX4H3][CX3](=[OX1])[#6],CC([CH3])=O,Valid
+816,11,20 - CH2CO (9 - Сarbonyl),[CX4H2][CX3H0](=[OX1])[#6],CC([CH2])=O,Valid
+817,7,21 - CHO (10 - Aldehyde),[CX3H1]([#6])=[OX1],C[CH]=O,Valid
+818,12,22 - CH3COO (11 - Acetate group),[CX4H3][CX3](=[OX1])[OX2][#6],COC([CH3])=O,Valid
+819,12,23 - CH2COO (11 - Acetate group),[CX4H2][CX3](=[OX1])[OX2][#6],COC([CH2])=O,Valid
+820,8,24 - HCOO (12 - Formate group),[CX3H1](=[OX1])[OX2][#6],CO[CH]=O,Valid
+821,7,25 - CH3O (13 - Ether),"[CX4H3][OX2!R!$([OX2][CX3]=[OX1,SX1,NX2])!$([OX2][CX4H2][CX4H2][OX2H1])!$([OX2][CX4H1][CX4H2][OX2H1])!$([OX2][CX4H2][CX4H1][OX2H1])][#6]",CO[CH3],Valid
+822,7,26 - CH2O (13 - Ether),"[CX4H2][OX2!R!$([OX2][CX4H2][CX4H2][OX2H1])!$([OX2]([CX4H2])[CX4H1][CX4H2][OX2H1])!$([OX2][CX4H2][CX4H1][OX2H1])!$([OX2][CX3]=[OX1,SX1,NX2])!$([OX2]([CX4H2])[CX4H3])][#6]",CO[CH2],Valid
+823,10,29 - CH3NH2 (14 - Primary amine),[CX4H3][NX3H2],[CH3][NH2],Valid
+824,10,30 - CH2NH2 (14 - Primary amine),[CX4H2][NX3H2],[CH2][NH2],Valid
+825,9,31 - CHNH2 (14 - Primary amine),[CX4H1][NX3H2],[CH][NH2],Valid
+826,10,32 - CH3NH (15 - Secondary amine group),[CX4H3][NX3H1!$([NX3H1]([CX4H3])[CX3]=[OX1])][#6],C[NH][CH3],Valid
+827,10,33 - CH2NH (15 - Secondary amine group),[CX4H2][NX3H1!$([NX3H1]1[CX4H2][CX4H2][OX2][CX4H2][CX4H2]1)!$([NX3H1]([CX4H2])[CX3]=[OX1])!$([NX3H1]([CX4H3])[CX4H2])][#6],C[NH][CH2],Valid
+828,9,34 - CHNH (15 - Secondary amine group),[CX4H1][NX3H1!$([NX3H1][CX4H3])!$([NX3H1][CX4H2])][#6],C[NH][CH],Valid
+829,10,35 - CH3N (16 - Tertiary amine),"[CX4H3][NX3!$([NX3]([CX4H3])([CH3,CH2])[CX3]=[OX1])]([#6])[#6]",CN(C)[CH3],Valid
+830,10,36 - CH2N (16 - Tertiary amine),"[CX4H2][NX3!$([NX3]([CX4H2])([CH3,CH2])[CX3]=[OX1])!$([NX3][CX4H3])]([#6])[#6]",CN(C)[CH2],Valid
+831,23,38 - C5H5N (18 - Pyridine),[cH1]1[nX2][cH1][cH1][cH1][cH1]1,[cH]1[cH][cH]n[cH][cH]1,Valid
+832,8,41 - CH3CN (19 - CCN),[CX4H3][CX2]#[NX1],[CH3]C#N,Valid
+833,8,42 - CH2CN (19 - CCN),[CX4H2][CX2]#[NX1],[CH2]C#N,Valid
+834,7,43 - COOH (20 - COOH),[CX3H0](=[OX1])[OX2H1],O=C[OH],Valid
+835,10,44 - HCOOH (20 - COOH),[CX3H1](=[OX1])[OX2H1],O=[CH][OH],Valid
+836,7,45 - CH2Cl (21 - CCl),[CX4H2!$([CX4H2](Cl)Cl)]Cl,[CH2]Cl,Valid
+837,9,48 - CH2Cl2 (22 - CCl2),[CX4H2]([Cl])[Cl],Cl[CH2]Cl,Valid
+838,12,51 - CHCl3 (23 - CCl3),[CX4H1]([Cl])([Cl])[Cl],Cl[CH](Cl)Cl,Valid
+839,13,53 - CCl4 (24 - CCl4),[CX4]([Cl])([Cl])([Cl])[Cl],ClC(Cl)(Cl)Cl,Valid
+840,5,59 - CS2 (28 - Carbon disulphide),[SX1]=[CX2]=[SX1],S=C=S,Valid
+841,9,60 - CH3SH (29 - CH3SH),[CX4H3][SX2H1],[CH3][SH],Valid
+842,9,61 - CH2SH (29 - CH3SH),[CX4H2][SX2H1],[CH2][SH],Valid
+843,15,62 - Furfural (30 - Furfural ),"[OX2]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]([CX3H1]=[OX1])-,:1",O=[CH]C1=CC=CO1,Valid
+844,18,63 - DOH (31 - Ethanediol),[OX2H1][CX4H2][CX4H2][OX2H1],[OH][CH2][CH2][OH],Valid
+845,1,64 - I (32 - Iodo compounds),[I],I,Valid
+846,2,65 - Br (33 - Bromo compounds),[Br!$([Br][cR])],Br,Valid
+847,3,66 - CH#C (34 - Carbon triple bond),[CX2H1]#[CX2H0],C#C,Valid
+848,3,67 - C#C (34 - Carbon triple bond),[CX2H0]#[CX2H0],C#C,Valid
+849,15,68 - DMSO (35 - Dimethylsulphoxide),[CX4H3][Sv4X3](=[OX1])[CX4H3],[CH3]S([CH3])=O,Valid
+850,9,69 - ACRY (36 - Acrylonitrile),[CX3H2]=[CX3H1][CX2]#[NX1],C=[CH]C#N,Valid
+851,5,"70 - Cl-C=C (37 - Cl, double bonded carbon )",[Cl][CX3]=[CX3],C=CCl,Valid
+852,19,72 - DMF (39 - Dimethylformamide),[CX3H1](=[OX1])[NX3]([CX4H3])[CX4H3],[CH3]N([CH3])[CH]=O,Valid
+853,19,73 - HCON(CH2)2 (39 - Dimethylformamide),[CX3H1](=[OX1])[NX3]([CX4H2])[CX4H2],[CH2]N([CH2])[CH]=O,Valid
+854,8,77 - COO (41 - Acrylate),[#6!$([CX4H3])!$([CX4H2])][CX3](=[OX1])[OX2][#6],COC(C)=O,Valid
+855,6,78 - SiH3 (42 - SiH2),[SiX4H3],[SiH3],Valid
+856,7,82 - SiH2O (43 - SiO),[SiX4H2][OX2],O[SiH2],Valid
+857,6,83 - SiHO (43 - SiO),[SiX4H1][OX2],O[SiH],Valid
+858,5,84 - SiO (43 - SiO),[SiX4H0][OX2],O[Si],Valid
+859,26,85 - NMP (44 - Methylpyrrolidone),[CX4H2]1[NX3]([CX4H3])[CX3](=[OX1])[CX4H2][CX4H2]1,[CH3]N1[CH2][CH2][CH2]C1=O,Valid
+860,12,86 - CCl3F (45 - CClF),[CX4]([Cl])([Cl])([Cl])[F],FC(Cl)(Cl)Cl,Valid
+861,11,88 - HCCl2F (45 - CClF),[CX4H1]([Cl])([Cl])F,F[CH](Cl)Cl,Valid
+862,10,91 - HCClF2 (45 - CClF),[CX4H1](Cl)(F)F,F[CH](F)Cl,Valid
+863,10,92 - CClF3 (45 - CClF),[CX4](Cl)(F)(F)F,FC(F)(F)Cl,Valid
+864,11,93 - CCl2F2 (45 - CClF),[CX4](Cl)(Cl)(F)F,FC(F)(Cl)Cl,Valid
+865,8,94 - CONH2 (46 - CON),[CX3](=[OX1])[NX3H2],[NH2]C=O,Valid
+866,12,95 - CONHCH3 (46 - CON),[CX3](=[OX1])[NX3H1][CX4H3],[CH3][NH]C=O,Valid
+867,12,96 - CONHCH2 (46 - CON),[CX3](=[OX1])[NX3H1][CX4H2],[CH2][NH]C=O,Valid
+868,16,97 - CON(CH3)2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H3])[CX4H3],[CH3]N([CH3])C=O,Valid
+869,16,98 - CONCH3CH2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H3])[CX4H2],[CH2]N([CH3])C=O,Valid
+870,16,99 - CON(CH2)2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H2])[CX4H2],[CH2]N([CH2])C=O,Valid
+871,15,100 - C2H5O2 (47 - OCCOH),[OX2H0!R][CX4H2][CX4H2][OX2H1],O[CH2][CH2][OH],Valid
+872,27,105 - MORPH (49 - Morpholine),[OX2]1[CX4H2][CX4H2][NX3H1][CX4H2][CX4H2]1,[CH2]1[CH2]O[CH2][CH2][NH]1,Valid
+873,21,106 - C4H4S (50 - Thiophene),"[#6X3H1]1-,:[#16X2]-,:[#6X3H1]=,:[#6X3H1]-,:[#6X3H1]=,:1",[CH]1=[CH]S[CH]=[CH]1,Valid
+874,19,110 - CH2SuCH2 (52 - Sulphones),[CX4H2][Sv6X4](=[OX1])(=[OX1])[CX4H2],[CH2]S([CH2])(=O)=O,Valid
+875,18,111 - CH2SuCH (52 - Sulphones),[CX4H2][Sv6X4](=[OX1])(=[OX1])[CX4H1],[CH]S([CH2])(=O)=O,Valid
+876,13,112 - CH2OCH2 (53 - Oxides),[CX4H2]1[OX2][CX4H2]1,[CH2]1[CH2]O1,Valid
+877,12,113 - CH2OCH (53 - Oxides),[CX4H2]1[OX2][CX4H1]1,[CH]1[CH2]O1,Valid
+878,9,114 - CH2OC (53 - Oxides),[CX4H2]1[OX2][CX4H0]1,C1[CH2]O1,Valid
+879,11,115 - CHOCH (53 - Oxides),[CX4H1]1[OX2][CX4H1]1,[CH]1[CH]O1,Valid
+880,8,116 - CHOC (53 - Oxides),[CX4H1]1[OX2][CX4H0]1,C1[CH]O1,Valid
+881,5,117 - COC (53 - Oxides),[CX4H0]1[OX2][CX4H0]1,C1CO1,Valid
+882,7,118 - O=COC=O (54 - Anhydrides),[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+883,10,phosphoryl,[PX4H0](=O)([OH0])([OH0])[OH0],OP(O)(O)=O,Valid
+884,11,O-(methylaminocarbonyl)oxime,[CX4]NC(=O)ON=C,CNC(=O)ON=C,Valid
+885,35,4-Hydroxycoumarin,[OH1]C1=CC(=O)Oc2[cH][cH][cH][cH]c12,O=C1C=C([OH])c2[cH][cH][cH][cH]c2O1,Valid
+886,11,1-carboximidoylpiperazine,[NR1X3]1[CX4R1][CX4R1][NX3R1]([CX3]=[NX2])[CX4R1][CX4R1]1,N=CN1CCNCC1,Valid
+887,18,phenylpiperazine,[NR1X3]1[CX4R1][CX4R1][NX3R1](c2ccccc2)[CX4R1][CX4R1]1,C1CN(c2ccccc2)CCN1,Valid
+888,14,R3 - Carbazides,O=CN=[N+]=[N-],[N-]=[N+]=NC=O,Valid
+889,7,R6 - Acid anhydrides,C(=O)OC(=O),O=COC=O,Valid
+890,2,R7 - Peroxides,OO,OO,Valid
+891,25,R8 - Pentafluorophenyl esters,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F,Valid
+892,21,R9 - Paranitrophenyl esters,C(=O)Oc1ccc(N(=O)=O)cc1,O=COc1ccc(N(=O)=O)cc1,Valid
+893,7,R10 - Esters of HOBT (Hydroxybenzotriazole),C(=O)Onnn,nnnOC=O,Valid
+894,18,R12 - Triflates,OS(=O)(=O)C(F)(F)F,OS(=O)(=O)C(F)(F)F,Valid
+895,7,R13 - Lawesson's reagent and derivatives,P(=S)(S)S,SP(S)=S,Valid
+896,10,R14 - Phosphoramides,NP(=O)(N)N,NP(N)(N)=O,Valid
+897,12,R15 - Aromatic azides,cN=[N+]=[N-],cN=[N+]=[N-],Valid
+898,5,R17 - Acylhydrazide,[N;R0][N;R0]C(=O),NNC=O,Valid
+899,3,R19 - Phosphoranes,C=P,C=P,Valid
+900,8,R20 - Chloramidines,[Cl]C([C&R0])=N,CC(=N)Cl,Valid
+901,3,R21 - Nitroso,[N&D2](=O),N=O,Valid
+902,5,R23 - Carbodiumide,N=C=N,N=C=N,Valid
+903,10,R24 - Isonitrile,[N+]#[C-],[C-]#[NH+],Valid
+904,13,R25 - Triacyloximes,C(=O)N(C(=O))OC(=O),O=CON(C=O)C=O,Valid
+905,8,R26 - Cyanohydrins,N#CC[OH],N#CC[OH],Valid
+906,6,R27 - Acyl cyanides,N#CC(=O),N#CC=O,Valid
+907,10,R28 - Sulfonyl cyanides,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+908,16,R29 - Cyanophosphonates,P(OCC)(OCC)(=O)C#N,CCOP(=O)(C#N)OCC,Valid
+909,6,R30 - Azocyanamides,[N;R0]=[N;R0]C#N,N#CN=N,Valid
+910,7,R31 - Azoalkanals,[N;R0]=[N;R0]CC=O,N=NCC=O,Valid
+911,7,I1 - Aliphatic methylene chains 7 or more long,[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0],CCCCCCC,Valid
+912,7,I3 - Crown ethers,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],OCCOCCO,Valid
+913,2,I4 - Disulphides,SS,SS,Valid
+914,4,I5 - Thiols,[SH],[SH],Valid
+915,17,"I7 - 2,4,5 trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH],Valid
+916,18,"I8 - 2,3,4 trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH],Valid
+917,9,I9 - Hydrazothiourea,N=NC(=S)N,NC(=S)N=N,Valid
+918,4,I10 - Thiocyanate,SC#N,N#CS,Valid
+919,6,I11 - Benzylic quaternary Nitrogen,cC[N+],cC[N+],Valid
+920,9,I13 - Cyanamides,N[CH2]C#N,N[CH2]C#N,Valid
+921,8,I14 - Four membered lactones,C1(=O)OCC1,O=C1CCO1,Valid
+922,19,I15 - Di and Triphosphates,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH],Valid
+923,8,I16 - Betalactams,N1CCC1=O,O=C1CCN1,Valid
+924,16,N1 - Quinones,O=C1[#6]~[#6]C(=O)[#6]~[#6]1,O=C1C~CC(=O)C~C1,Valid
+925,12,N2 - Polyenes,C=CC=CC=CC=C,C=CC=CC=CC=C,Valid
+926,25,N3 - Saponin derivatives,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1,Valid
+927,15,N4 - Cytochalasin derivatives,O=C1NCC2CCCCC21,O=C1NCC2CCCCC21,Valid
+928,14,N5 - Cycloheximide derivatives,O=C1CCCC(N1)=O,O=C1CCCC(=O)N1,Valid
+929,17,N6 - Monensin derivatives,O1CCCCC1C2CCCO2,C1CCC(C2CCCO2)OC1,Valid
+930,55,N7 - Cyanidin derivatives,[OH]c1cc([OH])cc2[O+]=C(C([OH])=Cc21)c3cc([OH])c([OH])cc3,[OH]C1=Cc2c([OH])cc([OH])cc2[O+]=C1c1ccc([OH])c([OH])c1,Valid
+931,14,N8 - Squalestatin derivatives,C12OCCC(O1)CC2,C1CC2CCC(O1)O2,Valid
+932,13,A4,[OH1]C1=NC=NO1,[OH]C1=NC=NO1,Valid
+933,13,A5,[NH1]1C=NOS1=O,O=S1[NH]C=NO1,Valid
+934,20,A6,[OH1]C1=NC(=O)CC1=O,O=C1CC(=O)C([OH])=N1,Valid
+935,17,A7,[OH1]C1NC(=O)C(=O)C1,O=C1CC([OH])NC1=O,Valid
+936,12,A8,[nH1]1ncoc1=O,O=c1[nH]nco1,Valid
+937,13,A9,[OH1]C1=NN=CO1,[OH]C1=NN=CO1,Valid
+938,15,A10,[nH1]1[nH]cnc1=O,O=c1nc[nH][nH]1,Valid
+939,16,A11,[OH1]C1=N[NH1]C=N1,[OH]C1=N[NH]C=N1,Valid
+940,13,A12,[OH1]C1=NOC=C1,[OH]C1=NOC=C1,Valid
+941,12,A13,[nH1]1occc1=O,O=c1cco[nH]1,Valid
+942,11,A14,[OH1]c1oncc1,[OH]c1ccno1,Valid
+943,12,A15,[nH1]1ccc(=O)o1,O=c1cc[nH]o1,Valid
+944,7,A16 - tetrazole,[nH1]nnn,nnn[nH],Valid
+945,7,A17,[nH1](n)nn,nn[nH]n,Valid
+946,16,A18,[OH1]C1=NC(=O)NO1,O=C1NOC([OH])=N1,Valid
+947,16,A19,[OH1]C1=NC(=O)ON1,O=C1N=C([OH])NO1,Valid
+948,18,A20,[nH1]1cnnc1C(F)(F)F,FC(F)(F)c1nnc[nH]1,Valid
+949,18,A21,[nH1]1cnc(n1)C(F)(F)F,FC(F)(F)c1nc[nH]n1,Valid
+950,16,A22,[nH1]1C(=O)CC(=O)O1,O=C1CC(=O)O[nH]1,Valid
+951,16,A23,[OH1]C1=CC(=O)NO1,O=C1C=C([OH])ON1,Valid
+952,16,A24,[OH1]C1=CC(=O)ON1,O=C1C=C([OH])NO1,Valid
+953,26,A25 - benzosulphimide,[NH1]1C(=O)c2ccccc2S1(=O)=O,O=C1[NH]S(=O)(=O)c2ccccc21,Valid
+954,26,A26,[OH1]C1=NS(=O)(=O)c2ccccc21,O=S1(=O)N=C([OH])c2ccccc21,Valid
+955,22,A27,[OH1]C1=NC(=O)c2ccccc21,O=C1N=C([OH])c2ccccc21,Valid
+956,16,A28,[OH1]C1=COC=CC1=O,O=C1C=COC=C1[OH],Valid
+957,13,A29,[OH1]C1=NSN=C1,[OH]C1=NSN=C1,Valid
+958,8,A30 - hyroxamic acid,[OH1]NC(=O),O=CN[OH],Valid
+959,21,A31 - trifluoromethyl sulphonamide,[NH]S(=O)(=O)C(F)(F)F,[NH]S(=O)(=O)C(F)(F)F,Valid
+960,12,A32 - aryl sulphonamide,[NH](c)S(=O)=O,c[NH]S(=O)=O,Valid
+961,6,B1 - primary amine,[NH2][CX4],C[NH2],Valid
+962,6,B2 - secondary amine,[NH]([CX4])[CX4],C[NH]C,Valid
+963,6,B3 - tertiary amine,[NX3]([CX4])([CX4])[CX4],CN(C)C,Valid
+964,8,B7,[nH0;!$(n-C);!$(n(:c)(:c):a)]1ccccc1,c1ccncc1,Valid
+965,7,E4EXC,C(=O)[OH1],O=C[OH],Valid
+966,7,E5EXC,C(=O)[SH1],O=C[SH],Valid
+967,5,E9EXC,P[OH1],[OH]P,Valid
+968,9,E11,c(=O)(~c)~c,c~c(~c)=O,Valid
+969,7,E13 - imides,C(=O)-N-C=O,O=CNC=O,Valid
+970,6,N1 - pimary amines,[NX3H2][CX4],C[NH2],Valid
+971,6,N2 - secondary amines,[NX3H]([CX4])[CX4],C[NH]C,Valid
+972,7,N7EXC,[OH1]C=C,C=C[OH],Valid
+973,4,Acyclic C=C-O,C=[C!r]O,C=CO,Valid
+974,6,Acyl cyanide,N#CC(=O),N#CC=O,Valid
+975,9,Acyl hydrazine,C(=O)N[NH2],[NH2]NC=O,Valid
+976,13,Aniline,c1cc([NH2])ccc1,[NH2]c1ccccc1,Valid
+977,33,Azepane,[CH2R1]1N[CH2R1][CH2R1][CH2R1][CH2R1][CH2R1]1,[CH2]1[CH2][CH2][CH2]N[CH2][CH2]1,Valid
+978,11,Azido group,N=[N+]=[N-],[N-]=[N+]=N,Valid
+979,3,Azo group,N=N,N=N,Valid
+980,38,Azocane,[CH2R1]1N[CH2R1][CH2R1][CH2R1][CH2R1][CH2R1][CH2R1]1,[CH2]1[CH2][CH2][CH2]N[CH2][CH2][CH2]1,Valid
+981,14,Biotin analogue,C12C(NC(N1)=O)CSC2,O=C1NC2CSCC2N1,Valid
+982,6,Conjugated nitrile group,C=[C!r]C#N,C=CC#N,Valid
+983,16,Cumarine,c1ccc2c(c1)ccc(=O)o2,O=c1ccc2ccccc2o1,Valid
+984,9,Cyanamide,N[CH2]C#N,N[CH2]C#N,Valid
+985,8,Cyanohydrins,N#CC[OH],N#CC[OH],Valid
+986,9,Cycloheptane (1),[CR1]1[CR1][CR1][CR1][CR1][CR1][CR1]1,C1CCCCCC1,Valid
+987,9,Cycloheptane (2),[CR1]1[CR1][CR1]cc[CR1][CR1]1,C1CCccCC1,Valid
+988,10,Cyclooctane (1),[CR1]1[CR1][CR1][CR1][CR1][CR1][CR1][CR1]1,C1CCCCCCC1,Valid
+989,10,Cyclooctane,[CR1]1[CR1][CR1]cc[CR1][CR1][CR1]1,C1CCCccCC1,Valid
+990,3,Diazo group,[N!R]=[N!R],N=N,Valid
+991,2,Disulphide,SS,SS,Valid
+992,2,Enamine,[CX3R0][NX3R0],CN,Valid
+993,7,Ester of HOBT,C(=O)Onnn,nnnOC=O,Valid
+994,8,Four member lactones,C1(=O)OCC1,O=C1CCO1,Valid
+995,13,Hydantoin,C1NC(=O)NC(=O)1,O=C1CNC(=O)N1,Valid
+996,8,Hydroxamic acid,C(=O)N[OH],O=CN[OH],Valid
+997,3,Imine,C=[N!R],C=N,Valid
+998,5,Ketene,C=C=O,C=C=O,Valid
+999,10,"Methylidene-1,3-dithiole",S1C=CSC1=S,S=C1SC=CS1,Valid
+1000,11,Michael acceptor (4),C=C(C=O)C=O,C=C(C=O)C=O,Valid
+1001,14,"N-acyl-2-amino-5-mercapto-1,3,4-thiadiazole",s1c(S)nnc1NC=O,O=CNc1nnc(S)s1,Valid
+1002,5,N-hydroxylpyridine,n[OH],n[OH],Valid
+1003,4,N-nitroso,[#7]-N=O,NN=O,Valid
+1004,10,Perfluorinated chain,[CX4](F)(F)[CX4](F)F,FC(F)C(F)F,Valid
+1005,2,Peroxide,OO,OO,Valid
+1006,15,Phenol ester,c1ccccc1OC(=O)[#6],CC(=O)Oc1ccccc1,Valid
+1007,15,Phenyl carbonate,c1ccccc1OC(=O)O,OC(=O)Oc1ccccc1,Valid
+1008,1,Phosphor,P,P,Valid
+1009,6,Polyene,[CR0]=[CR0][CR0]=[CR0],C=CC=C,Valid
+1010,25,Saponine derivative,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1,Valid
+1011,21,Stilbene,c1ccccc1C=Cc2ccccc2,C(=Cc1ccccc1)c1ccccc1,Valid
+1012,10,Sulfonyl cyanide,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+1013,2,Sulfur oxygen single bond,[SX2]O,OS,Valid
+1014,14,Sulphate,OS(=O)(=O)[O-],OS(=O)(=O)[O-],Valid
+1015,2,Sulphur nitrogen single bond,[SX2H0][N],NS,Valid
+1016,15,Thiobenzothiazole (1),c12ccccc1(SC(S)=N2),SC1=Nc2ccccc2S1,Valid
+1017,15,Thiobenzothiazole (2),c12ccccc1(SC(=S)N2),S=C1Nc2ccccc2S1,Valid
+1018,5,Thiol (1),[S-],[SH-],Valid
+1019,4,Thiol (2),[SH],[SH],Valid
+1020,18,Triflate,OS(=O)(=O)C(F)(F)F,OS(=O)(=O)C(F)(F)F,Valid
+1021,3,Triple bond,C#C,C#C,Valid
+1022,5,Deuterium,[2H],[2HH],Valid
+1023,7,C13,[13#6],[13CH4],Valid
+1024,10,2-Chloropyridine,n1c(cccc1)Cl,Clc1ccccn1,Valid
+1025,23,Poly ethers,O[CH2][CH2]O-!@[CH2][CH2]O,O[CH2][CH2]O[CH2][CH2]O,Valid
+1026,2,"Acyclic N-,=N and not N bound to carbonyl or sulfone","[N;!$(N-[C,S]=*)]-,=;!@[N;!$(N-[C,S]=*)]",NN,Valid
+1027,3,Acyclic N-C-N,N-!@[CX4]-!@N,NCN,Valid
+1028,6,"1,2-Dicarbonyl not in ring",O=[CX3]-!@[CX3]=O,O=CC=O,Valid
+1029,27,"Carbamate, t-BOC protected",NC(OC([CH3])([CH3])[CH3])=O,[CH3]C([CH3])([CH3])OC(N)=O,Valid
+1030,20,"Carbamate, Cbz protected",NC(O[CH2]c1ccccc1)=O,NC(=O)O[CH2]c1ccccc1,Valid
+1031,7,Carbamate include di-substitued N,OC(=O)-!@[NX3],NC(O)=O,Valid
+1032,9,N:C-SCH2 groups,[ND1]=C-!@[SX2]-[CH2D2],[CH2]SC=N,Valid
+1033,7,26,N-C(=S)-N,NC(N)=S,Valid
+1034,4,Thio cyanates,S-C#N,N#CS,Valid
+1035,11,Aliphatic ketone not ring and not di-carbonyl,[C;!$(C=*)][C!R](=O)[CH2D2],CC([CH2])=O,Valid
+1036,12,"Aliphatic ester, not lactones",C[C!R](=O)[O!R][CH2D2],CC(=O)O[CH2],Valid
+1037,30,"Long aliphatic chain, 6+",[CH2][CH2][CH2]-!@[CH2][CH2][CH2],[CH2][CH2][CH2][CH2][CH2][CH2],Valid
+1038,3,Acyclic C=N-H,[NH1X2]=[C!R;!$(C(-N)(=[NH1])-N)],C=N,Valid
+1039,2,Acyclic no not nitro,O-!@[N;!$(N(=O)=O);!$([N+](=O)[O-])],NO,Valid
+1040,2,42,S-S,SS,Valid
+1041,3,43,O~O,O~O,Valid
+1042,18,Adamantyl,C12CC3CC(C1)CC(C2)C3,C1C2CC3CC1CC(C2)C3,Valid
+1043,7,Too many cyano groups (>1),C#N.C#N,C#N.C#N,Valid
+1044,15,Too many COOH groups (>1),[CX3](=O)[OH1].[CX3](=O)[OH1],O=C[OH].O=C[OH],Valid
+1045,12,Amino acid,[NH2][CX4]C(=O)O,[NH2]CC(O)=O,Valid
+1046,4,Chlorates,Cl~O,O~Cl,Valid
+1047,5,Filter11_nitrosamin,[NR0]~[NX2]~[OX1],N~N~O,Valid
+1048,6,Filter16_trialkyl_phosphin,[PX3]([#6])([#6])[#6],CP(C)C,Valid
+1049,2,Filter20_hydrazine,[Nv3X3][Nv3X3!H0],NN,Valid
+1050,8,Filter21_cyanhydrin,[NX1]#C[CX4][OH],N#CC[OH],Valid
+1051,14,Filter23_ortho_quinone,C1(C=CC=CC1=O)=O,O=C1C=CC=CC1=O,Valid
+1052,50,Filter33_C10_alkyl,[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2],[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3],Valid
+1053,2,Filter35_PP_bond,P-P,PP,Valid
+1054,3,Filter36_SS_double_bond,S=S,S=S,Valid
+1055,8,Filter37_silicate,[Si]~O,O~[SiH4],Valid
+1056,6,Filter43_michael_acceptor_sp1,C#CC=O,C#CC=O,Valid
+1057,6,Filter51_PN3,N[PX3](N)N,NP(N)N,Valid
+1058,16,Filter53_para_quinones,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1,Valid
+1059,2,Filter56_SS_bond,S-S,SS,Valid
+1060,15,Filter57_polyphenol1,Oc1cc(O)cc(O)c1,Oc1cc(O)cc(O)c1,Valid
+1061,15,Filter58_polyphenol2,Oc1c(O)cc(O)cc1,Oc1ccc(O)c(O)c1,Valid
+1062,3,Filter59_phoshorous_ylide,C=P,C=P,Valid
+1063,3,Filter60_Acyclic_N-S,N!@[SX2],N~S,Valid
+1064,24,Filter66_C4_perfluoralkyl,C(F)(F)C(F)(F)C(F)(F)C(F)(F),FC(F)C(F)(F)C(F)(F)C(F)F,Valid
+1065,14,Filter72_hydrated_di_ketone,C(=O)C([OH])[OH],O=CC([OH])[OH],Valid
+1066,7,Filter73_thio_ketone,CC(=S)C,CC(C)=S,Valid
+1067,7,Filter76_S_ester,CC(=S)O,CC(O)=S,Valid
+1068,20,Filter79_maleimide,[CH]1C(=O)NC(=O)[CH]=1,O=C1[CH]=[CH]C(=O)N1,Valid
+1069,4,Filter86_cyanamide,N#C[#7!$(N(C#N)=C(N)NC)],NC#N,Valid
+1070,3,Filter90_N_double_bond_S,N=!@S,N=S,Valid
+1071,12,Filter93_acetyl_urea,C(=O)!@N!@C(=O)[#7],NC(=O)~N~C=O,Valid
+1072,7,Anhydride,C(=O)OC(=O),O=COC=O,Valid
+1073,26,p-Nitrophenyl ester,C(=O)Oc1ccc([N+]([O-])=O)cc1,O=COc1ccc([N+](=O)[O-])cc1,Valid
+1074,7,HOBT ester,C(=O)Onnn,nnnOC=O,Valid
+1075,12,Aromatic azide,cN=[N+]=[N-],cN=[N+]=[N-],Valid
+1076,6,Azocyanamide,[N;R0]=[N;R0]C#N,N#CN=N,Valid
+1077,8,Cyanohydrin,N#CC[OH],N#CC[OH],Valid
+1078,8,Chloramidine,[Cl]C([C&R0])=N,CC(=N)Cl,Valid
+1079,13,Triacyloxime,C(=O)N(C(=O))OC(=O),O=CON(C=O)C=O,Valid
+1080,6,Benzylic quaternary nitrogen,cC[N+],cC[N+],Valid
+1081,3,Phosphorane,C=P,C=P,Valid
+1082,7,Lawesson reagent derivatives,P(=S)(S)S,SP(S)=S,Valid
+1083,16,Cyanophosphonate,P(OCC)(OCC)(=O)C#N,CCOP(=O)(C#N)OCC,Valid
+1084,4,Thiol,[SH],[SH],Valid
+1085,20,Benzhydrol,[OH1]-C(-c1ccccc1)c2ccccc2,OC(c1ccccc1)c1ccccc1,Valid
+1086,18,Dihydroxybenzene,[OH1]c1ccc([OH1])cc1,[OH]c1ccc([OH])cc1,Valid
+1087,17,"2,3,4-Trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH],Valid
+1088,18,"2,4,5-Trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH],Valid
+1089,7,Azoalkanal,[N;R0]=[N;R0]CC=O,N=NCC=O,Valid
+1090,9,Hydrazothiourea,N=NC(=S)N,NC(=S)N=N,Valid
+1091,13,Hemiacetal,[#6]-O[CH1](-[#6])[OH1],CO[CH](C)[OH],Valid
+1092,8,Ester,[#6]-C(=O)O-[#6],COC(C)=O,Valid
+1093,3,Imine 3,C=[NH],C=N,Valid
+1094,7,Thioketone,CC(=S)C,CC(C)=S,Valid
+1095,8,Thionoester,COC(=S)C,COC(C)=S,Valid
+1096,7,Thioamide,CC(=S)N,CC(N)=S,Valid
+1097,6,Long chain hydrocarbon,[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0],CCCCCC,Valid
+1098,10,Isonitrile,[N+]#[C-],[C-]#[NH+],Valid
+1099,4,Thiocyanate,SC#N,N#CS,Valid
+1100,21,Dye 22,NS(=O)(=O)c1cccc([#7])c1,Nc1cccc(S(N)(=O)=O)c1,Valid
+1101,6,Dye 2,OCccCO,OCccCO,Valid
+1102,2,Disulfide,SS,SS,Valid
+1103,11,Michael acceptor 5,N#CC(=C)C#N,C=C(C#N)C#N,Valid
+1104,6,Oxalyl,O=C-&!@C=O,O=CC=O,Valid
+1105,15,Quaternary nitroxy,C[N+](-[O-])(C)C,C[N+](C)(C)[O-],Valid
+1106,19,Di/triphosphate,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH],Valid
+1107,10,Phosphoramide,NP(=O)(N)N,NP(N)(N)=O,Valid
+1108,18,Phenalene,c1(c)c2c(c)cccc2ccc1,cc1cccc2cccc(c)c12,Valid
+1109,26,Dye 4,c12ccccc1C(=O)c3ccccc3C2=O,O=C1c2ccccc2C(=O)c2ccccc21,Valid
+1110,28,Dye 8,c12cccc(C(=O)N(-&!@C)C(=O)3)c2c3ccc1,CN1C(=O)c2cccc3cccc(c23)C1=O,Valid
+1111,8,Propiolactone,C1(=O)OCC1,O=C1CCO1,Valid
+1112,8,b-Lactam,N1CCC1=O,O=C1CCN1,Valid
+1113,14,Cycloheximide,O=C1CCCC(N1)=O,O=C1CCCC(=O)N1,Valid
+1114,25,Saponin,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1,Valid
+1115,17,Monensin,O1CCCCC1C2CCCO2,C1CCC(C2CCCO2)OC1,Valid
+1116,14,Squalestatin,C12OCCC(O1)CC2,C1CC2CCC(O1)O2,Valid
+1117,57,Cyanidin,[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3,[OH]C1=C(c2ccc([OH])c([OH])c2)[O+]=c2cc([OH])cc([OH])c2C1,Valid
+1118,15,Cytochalasin,O=C1NCC2CCCCC21,O=C1NCC2CCCCC21,Valid
+1119,28,"2,2-Dimethyl_4,5-dicarboxy_dithiole",C1(C)(C)SC(C(=O)O)=C(C(=O)O)S1,CC1(C)SC(C(O)=O)=C(C(O)=O)S1,Valid
+1120,17,"2,3,4_trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH],Valid
+1121,18,"2,3,5_trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH],Valid
+1122,7,Acid_anhydrides,C(=O)OC(=O),O=COC=O,Valid
+1123,20,Acridine,c1c2cc4ccccc4nc2ccc1,c1ccc2nc3ccccc3cc2c1,Valid
+1124,6,Acyl_cyanide,C(=O)-C#N,N#CC=O,Valid
+1125,19,Aliphatic_triflate,COS(=O)(=O)C(F)(F)F,COS(=O)(=O)C(F)(F)F,Valid
+1126,12,Alkylenamine,"[C;H1$(C([#6;!$(C=O)])),H0$(C([#6;!$(C=O)])[#6;!$(C=O)])]=[CH1]!@N([#6;!$(C(=O))])[#6;!$(C(=O))]",CN(C)~[CH]=C,Valid
+1127,28,Amino_naphtalimide,c1(N)ccc(C(=O)NC3(=O))c(c3ccc2)c21,Nc1ccc2c3c(cccc13)C(=O)NC2=O,Valid
+1128,4,Aminonitrile,NC#N,NC#N,Valid
+1129,13,Azanitrone,N=[N+]([O-])C,C[N+](=N)[O-],Valid
+1130,7,Azoalkanals,[N;R0]=[N;R0]CC=O,N=NCC=O,Valid
+1131,21,Azobenzene,c1ccccc1[N!r]=[N!r]c2ccccc2,c1ccc(N=Nc2ccccc2)cc1,Valid
+1132,14,Biotin_analogue,C12C(NC(N1)=O)CSC2,O=C1NC2CSCC2N1,Valid
+1133,14,Crown_ether_12cro4,O1CCOCCOCCOCC1,C1COCCOCCOCCO1,Valid
+1134,17,Crown_ether_15cro5,O1CCOCCOCCOCCOCC1,C1COCCOCCOCCOCCO1,Valid
+1135,20,Crown_ether_16cro6,O1CCOCCOCCOCCOCCOCC1,C1COCCOCCOCCOCCOCCO1,Valid
+1136,7,Crown_ethers,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],OCCOCCO,Valid
+1137,19,Di_and_triphosphates,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH],Valid
+1138,6,Diacetylene,C#CC#C,C#CC#C,Valid
+1139,11,Diazoalkane,C=[N+]=[N-],C=[N+]=[N-],Valid
+1140,7,Diazonium_salt,[N+]#N,N#[NH+],Valid
+1141,15,Diene,C!@=[CH1]-C!@=[CH1]-[CX3](=O),C~[CH]C~[CH]C=O,Valid
+1142,7,Dithiocarbamate,NC(=S)S,NC(S)=S,Valid
+1143,10,Dithiole-2-thione,S1SC=CC1=S,S=C1C=CSS1,Valid
+1144,10,Dithiole-3-thione,S1C=CSC1=C,C=C1SC=CS1,Valid
+1145,3,Dithiomethylene_acetal,S[C;!$(C=*)]S,SCS,Valid
+1146,6,Enyne,C=!@CC#C,C#CC=C,Valid
+1147,7,Ester_of_HOBT,C(=O)Onnn,nnnOC=O,Valid
+1148,30,Fluorescein,c1cc(O)cc(OC(=CC(=O)C=C3)C3=C2)c12,Oc1ccc2c(c1)OC1=CC(=O)C=CC1=C2,Valid
+1149,8,Fluorinated_carbon_1,C(C(CF)F)F,FCC(F)CF,Valid
+1150,10,Fluorinated_carbon_2,C(C(F)F)(F)F,FC(F)C(F)F,Valid
+1151,8,Four_member_lactones,C1(=O)OCC1,O=C1CCO1,Valid
+1152,3,Geminal_amines,[NH1;!r][CX4][NH1;!r],NCN,Valid
+1153,7,Geminal_dinitriles,N#CCC#N,N#CCC#N,Valid
+1154,14,Imidazolium,c1[n+]([#6])ccn1([#6]),Cn1cc[n+](C)c1,Valid
+1155,7,Lawesson_reagent_derivatives,P(=S)(S)S,SP(S)=S,Valid
+1156,4,Nitrosamine,N-[N;X2](=O),NN=O,Valid
+1157,8,N-oxide_aliphatic,[N+!$(N=O)][O-X1],[N+][O-],Valid
+1158,3,N-S (not sulfonamides),[#6][S!$(S(~[OD1])~[OD1])][N;H0],CSN,Valid
+1159,9,Orthoester,C(O)(O)[OH],OC(O)[OH],Valid
+1160,20,O-tertbutylphenol,c1c([OH1])c(C(C)(C)C)ccc1,CC(C)(C)c1ccccc1[OH],Valid
+1161,13,Oxobenzothiepine,C1(=O)C=CCSC=C1,O=C1C=CCSC=C1,Valid
+1162,3,PCP,PCP,PCP,Valid
+1163,25,Pentafluorophenyl_esters,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F,Valid
+1164,26,Phenanthrene,c12cccc3c1c4c(cc3)cccc4cc2,c1cc2ccc3cccc4ccc(c1)c2c34,Valid
+1165,13,Phenylester,C(=O)!@Oc1ccccc1,O=C~Oc1ccccc1,Valid
+1166,12,Phosphonate_esters,[#6]P(=O)(~O)O[#6],COP(C)(=O)~O,Valid
+1167,10,Phosphoramides,NP(=O)(N)N,NP(N)(N)=O,Valid
+1168,12,Polyenes,C=CC=CC=CC=C,C=CC=CC=CC=C,Valid
+1169,11,Polyene_chain_between_aromatics,cC=CC=CC=Cc,cC=CC=CC=Cc,Valid
+1170,8,Polyines,CC#CC#CC,CC#CC#CC,Valid
+1171,20,Polynuclear_aromatic_1,c1cccc(cc(cccc2)c2c3)c13,c1ccc2cc3ccccc3cc2c1,Valid
+1172,22,Polynuclear_aromatic_2,c1cccc(c(cccc2)c2cc3)c13,c1ccc2c(c1)ccc1ccccc12,Valid
+1173,26,Pyrene_fragments,c1c2cccc3c2c4c(cc3)cccc4c1,c1cc2ccc3cccc4ccc(c1)c2c34,Valid
+1174,11,Pyrylium,c1ccc[o+]c1,c1cc[o+]cc1,Valid
+1175,3,S=N (not_ring),[S;R0]=[N;R0],N=S,Valid
+1176,9,Sulfonate_ester,O=[SX4](=O)OC,COS(=O)=O,Valid
+1177,10,Sulfonyl_cyanide,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+1178,3,Sulphur_nitrogen_single_bond,[SX2H0]!@[N],N~S,Valid
+1179,9,Tetraazinane,C1NNC=NN1,C1NNC=NN1,Valid
+1180,14,Thiophosphothionate,"P(=S)(-[S;H1,H0$(S(P)C)])(-[O;H1,H0$(O(P)C)])(-N(C)C)",CN(C)P(O)(=S)S,Valid
+1181,15,Triazole,c1cnnn1!@C!@[NH1][#6],C[NH]~C~n1ccnn1,Valid
+1182,29,Triphenyl_boranyl,B(c1ccccc1)(c2ccccc2)c3ccccc3,c1ccc(B(c2ccccc2)c2ccccc2)cc1,Valid
+1183,32,Triphenyl_silyl,[Si](c1ccccc1)(c2ccccc2)(c3ccccc3),c1ccc([Si](c2ccccc2)c2ccccc2)cc1,Valid
+1184,17,Vinyl_sulphone,"[#6][CH1]!@=[CH1][S;H1,H0$(S(C)C)](=O)(=O)",C[CH]~[CH]S(=O)=O,Valid
+1185,11,Sulphates,[#6]S(=O)(=O)O,CS(O)(=O)=O,Valid
+1186,14,Tropone,C1C(=O)C=CC=CC=1,O=C1C=CC=CC=C1,Valid
+1187,3,Thiocarbonyl_group,C=S,C=S,Valid
+1188,3,Enamine_like,C=[NH],C=N,Valid
+1189,14,Trifluroacetate_amide,FC(F)(F)C(=O)N,NC(=O)C(F)(F)F,Valid
+1190,4,Triple_bond,[#6]C#[CH],CC#C,Valid
+1191,15,Oxy-amide,[#6]C(=O)!@C!@C(=O)N,CC(=O)~C~C(N)=O,Valid
+1192,12,Pyranone,O=C1C=COC=C1,O=C1C=COC=C1,Valid
+1193,17,Coumarin,c1cc2C=CC(=O)Oc2cc1,O=C1C=Cc2ccccc2O1,Valid
+1194,8,Aminothiazole,s1ccnc1[N!H0],Nc1nccs1,Valid
+1195,9,Thiazolidinone,O=C1CSCN1,O=C1CSCN1,Valid
+1196,14,Thiomorpholinedione,N1C(=O)CSCC1=O,O=C1CSCC(=O)N1,Valid
+1197,12,Oxepine,O1C=CC=CC=C1,C1=CC=COC=C1,Valid
+1198,15,Phenylethene,c1ccccc1!@[CH]=!@[C!H0],C=[CH]~c1ccccc1,Valid
+1199,3,Ethene,C=[CH2],C=C,Valid
+1200,7,Cyclobutene,C1CC=C1,C1CC=C1,Valid
+1201,1,Metal_carbon_bond,"[#6;$([#6]~[#3,#11,#12,#13,#19,#20,#26,#27,#28,#29,#30])]",C,Valid
+1202,17,Aromatic_N-oxide_more_than_one,[n+][O-X1].[n+][O-X1],[n+][O-].[n+][O-],Valid
+1203,21,Nitro_more_than_one,[N+](=O)[O-].[N+](=O)[O-],O=[N+][O-].O=[N+][O-],Valid
+1204,4,Sulphur atom (1),[SX2H1],[SH],Valid
+1205,1,Sulphur atom (6),[sX2r5],s,Valid
+1206,1,sp3 hybridized carbon atoms (10),"[CX4;CH1,CH2;!$([CX4][NX3H1][C]=[O])]",C,Valid
+1207,1,sp3 hybridized carbon atoms (11),[CX4H3;!$([CX4][NX3H1][C]=[O])],C,Valid
+1208,1,Nitrogen atoms (7),[nr5H0],n,Valid
+1209,27,SA01,[#6]-1-[#6]-[#6]-[#6]-4-[#6](-[#6]-1)-[#6]-2-[#6](-[#6]-3-[#6](-[#6]-[#6]-2)-[#6]-[#6]-[#6]-3)-[#6]-[#6]-4,C1CCC2C(C1)CCC1C3CCCC3CCC21,Valid
+1210,16,SA03,c1cc-2c(cc1)-[#6]-[#6]-[#6](-[#6]-2-[#6])-[#6],CC1CCc2ccccc2C1C,Valid
+1211,25,SA04,c1cc(ccc1)-[#6]=[#6]-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(C=Cc2ccccc2)cc1,Valid
+1212,24,SA05,c1cc(ccc1)-[#6]-[#6]-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(CCc2ccccc2)cc1,Valid
+1213,31,SA07,c1cc(ccc1)-[#6](=[#6]-c2ccccc2)-c3ccccc3,c1ccc(C=C(c2ccccc2)c2ccccc2)cc1,Valid
+1214,25,SA11,[#6]-2(=[#6]-c1ccccc1-[#8]-[#6]-2=[#8])-c3ccccc3,O=C1Oc2ccccc2C=C1c1ccccc1,Valid
+1215,24,SA12b,[#8]=[#6](-c1ccccc1)-[#6]=[#6]-c2ccccc2,O=C(C=Cc1ccccc1)c1ccccc1,Valid
+1216,27,SA15c,c1cc(ccc1-[#8]-[#1])-[#6](-c2ccccc2)=[#8],[H]Oc1ccc(C(=O)c2ccccc2)cc1,Valid
+1217,27,SA16,c1cc(ccc1)-[#6](-c2ccccc2)=[#6](-[Cl])-[Cl],ClC(Cl)=C(c1ccccc1)c1ccccc1,Valid
+1218,20,SA17,c1cc(ccc1)-[#6](-c2ccccc2)-[#6],CC(c1ccccc1)c1ccccc1,Valid
+1219,19,SA18,c1c(cccc1)-c2ccccc2,c1ccc(-c2ccccc2)cc1,Valid
+1220,19,SA19,c1c(cccc1)-c2ccccc2-[Cl],Clc1ccccc1-c1ccccc1,Valid
+1221,23,SA20c,c1c(cccc1)-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(-c2ccccc2)cc1,Valid
+1222,22,SA21,c1cc-3c(cc1)-[#8]-c2ccccc2-[#8]-3,c1ccc2c(c1)Oc1ccccc1O2,Valid
+1223,22,SA23,c1cc(c(cc1)-[#6](=[#8])-[#8]-[#6])-[#6](-[#8]-[#6])=[#8],COC(=O)c1ccccc1C(=O)OC,Valid
+1224,21,SA24,c1c(ccc(c1)-[#8]-[#1])-[#6](-[#8]-[#6])=[#8],[H]Oc1ccc(C(=O)OC)cc1,Valid
+1225,16,SA25c,[#8](-[#6])-c1ccc(cc1)-[#8]-[#1],[H]Oc1ccc(OC)cc1,Valid
+1226,27,SA30a,c1cc(ccc1-[Cl])-[#8]-c2ccc(cc2-[Cl])-[Cl],Clc1ccc(Oc2ccc(Cl)cc2Cl)cc1,Valid
+1227,32,SA30b,c1cc(ccc1-[#7](=[#8])=[#8])-[#8]-c2ccc(cc2-[Cl])-[Cl],O=N(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,Valid
+1228,34,SA31c,c1cc(ccc1-[#8]-[#1])-[#6]-[#7]-3-[#6](-c2ccccc2-[#6]-3=[#8])=[#8],[H]Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1,Valid
+1229,20,SA32a,c1cc(ccc1)-[#8]-[P](=[#8])(-[#8]-[#6])-[#8]-[#6],COP(=O)(OC)Oc1ccccc1,Valid
+1230,20,SA32b,c1cc(ccc1)-[#8]-[P](=[#16])(-[#8]-[#6])-[#8]-[#6],COP(=S)(OC)Oc1ccccc1,Valid
+1231,16,SA34a,[#8](-[#1])-c1ccc(cc1)-[#6]-[#6],[H]Oc1ccc(CC)cc1,Valid
+1232,22,SA34d,[#8](-[#1])-c1ccc(cc1)-[#6](-[#6])(-[#6])-[#6],[H]Oc1ccc(C(C)(C)C)cc1,Valid
+1233,22,SA35,c12ccc3c(c1cccc2)cccc3,c1ccc2c(c1)ccc1ccccc12,Valid
+1234,21,SA37,c1c(cccc1)-[#7]-2-[#6](=[#8])-[#6]-[#6]-[#6]-2=[#8],O=C1CCC(=O)N1c1ccccc1,Valid
+1235,14,SA38,[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1,C1CCCCCCCCCCC1,Valid
+1236,17,SA39,[#6]-[#6]-[#6]-[#6]-[#6]-c1cccc(c1)-[#8]-[#6],CCCCCc1cccc(OC)c1,Valid
+1237,17,SA40,[#6]-[#6]-[#6]-[#6]-[#6]-c1ccc(cc1)-[#8]-[#6],CCCCCc1ccc(OC)cc1,Valid
+1238,32,SA41,c1c(cccc1-[#6](-[F])(-[F])-[F])-[#7](-[#6](=[#8])-[#1])-[#1],[H]C(=O)N([H])c1cccc(C(F)(F)F)c1,Valid
+1239,20,SA43,c1c(cccc1)-[#6]-[#8]-c2ccccc2,c1ccc(COc2ccccc2)cc1,Valid
+1240,12,SA46,[#6]-1-2-[#6]=[#6]-[#6](-[#6]-1)-[#6]-[#6]-2,C1=CC2CCC1C2,Valid
+1241,11,SA47,[#6]-1-2-[#6]-[#6]-[#6](-[#6]-1)-[#6]-[#6]-2,C1CC2CCC1C2,Valid
+1242,19,SA48,c1(c(cccc1)-[#8]-c2ccccc2)-[Br],Brc1ccccc1Oc1ccccc1,Valid
+1243,15,SA49,c1-2c(cccc1)-[#6]-[#6]-[#6]-2,c1ccc2c(c1)CCC2,Valid
+1244,6,Primary amines (strict),"[NX3H2][CX4&!$([CX4]([NH2])[O,N,S,P])]",C[NH2],Valid

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	@@ -0,0 +1,376 @@

+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
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+       "\n",
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+       "        vertical-align: top;\n",
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+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>num</th>\n",
+       "      <th>name</th>\n",
+       "      <th>p_np</th>\n",
+       "      <th>smiles</th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <th>0</th>\n",
+       "      <td>1</td>\n",
+       "      <td>Propanolol</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[Cl].CC(C)NCC(O)COc1cccc2ccccc12</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1</th>\n",
+       "      <td>2</td>\n",
+       "      <td>Terbutylchlorambucil</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2</th>\n",
+       "      <td>3</td>\n",
+       "      <td>40730</td>\n",
+       "      <td>1</td>\n",
+       "      <td>c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>3</th>\n",
+       "      <td>4</td>\n",
+       "      <td>24</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>4</th>\n",
+       "      <td>5</td>\n",
+       "      <td>cloxacillin</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>...</th>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2045</th>\n",
+       "      <td>2049</td>\n",
+       "      <td>licostinel</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2046</th>\n",
+       "      <td>2050</td>\n",
+       "      <td>ademetionine(adenosyl-methionine)</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H](...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2047</th>\n",
+       "      <td>2051</td>\n",
+       "      <td>mesocarb</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2048</th>\n",
+       "      <td>2052</td>\n",
+       "      <td>tofisoline</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2049</th>\n",
+       "      <td>2053</td>\n",
+       "      <td>azidamfenicol</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-]...</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>2050 rows × 4 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "       num                               name  p_np  \\\n",
+       "0        1                         Propanolol     1   \n",
+       "1        2               Terbutylchlorambucil     1   \n",
+       "2        3                              40730     1   \n",
+       "3        4                                 24     1   \n",
+       "4        5                        cloxacillin     1   \n",
+       "...    ...                                ...   ...   \n",
+       "2045  2049                         licostinel     1   \n",
+       "2046  2050  ademetionine(adenosyl-methionine)     1   \n",
+       "2047  2051                           mesocarb     1   \n",
+       "2048  2052                         tofisoline     1   \n",
+       "2049  2053                      azidamfenicol     1   \n",
+       "\n",
+       "                                                 smiles  \n",
+       "0                      [Cl].CC(C)NCC(O)COc1cccc2ccccc12  \n",
+       "1              C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl  \n",
+       "2     c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO...  \n",
+       "3                      C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C  \n",
+       "4     Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)...  \n",
+       "...                                                 ...  \n",
+       "2045    C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl  \n",
+       "2046  [C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H](...  \n",
+       "2047  [O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=...  \n",
+       "2048  C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC...  \n",
+       "2049  [N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-]...  \n",
+       "\n",
+       "[2050 rows x 4 columns]"
+      ]
+     },
+     "execution_count": 2,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df= pd.read_csv('BBBP.csv')\n",
+    "df"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df=df[df['p_np']==1]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
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+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
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+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>num</th>\n",
+       "      <th>name</th>\n",
+       "      <th>p_np</th>\n",
+       "      <th>smiles</th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <th>0</th>\n",
+       "      <td>1</td>\n",
+       "      <td>Propanolol</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[Cl].CC(C)NCC(O)COc1cccc2ccccc12</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1</th>\n",
+       "      <td>2</td>\n",
+       "      <td>Terbutylchlorambucil</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2</th>\n",
+       "      <td>3</td>\n",
+       "      <td>40730</td>\n",
+       "      <td>1</td>\n",
+       "      <td>c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>3</th>\n",
+       "      <td>4</td>\n",
+       "      <td>24</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>4</th>\n",
+       "      <td>5</td>\n",
+       "      <td>cloxacillin</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>...</th>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2045</th>\n",
+       "      <td>2049</td>\n",
+       "      <td>licostinel</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2046</th>\n",
+       "      <td>2050</td>\n",
+       "      <td>ademetionine(adenosyl-methionine)</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H](...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2047</th>\n",
+       "      <td>2051</td>\n",
+       "      <td>mesocarb</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2048</th>\n",
+       "      <td>2052</td>\n",
+       "      <td>tofisoline</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2049</th>\n",
+       "      <td>2053</td>\n",
+       "      <td>azidamfenicol</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-]...</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>1567 rows × 4 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "       num                               name  p_np  \\\n",
+       "0        1                         Propanolol     1   \n",
+       "1        2               Terbutylchlorambucil     1   \n",
+       "2        3                              40730     1   \n",
+       "3        4                                 24     1   \n",
+       "4        5                        cloxacillin     1   \n",
+       "...    ...                                ...   ...   \n",
+       "2045  2049                         licostinel     1   \n",
+       "2046  2050  ademetionine(adenosyl-methionine)     1   \n",
+       "2047  2051                           mesocarb     1   \n",
+       "2048  2052                         tofisoline     1   \n",
+       "2049  2053                      azidamfenicol     1   \n",
+       "\n",
+       "                                                 smiles  \n",
+       "0                      [Cl].CC(C)NCC(O)COc1cccc2ccccc12  \n",
+       "1              C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl  \n",
+       "2     c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO...  \n",
+       "3                      C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C  \n",
+       "4     Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)...  \n",
+       "...                                                 ...  \n",
+       "2045    C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl  \n",
+       "2046  [C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H](...  \n",
+       "2047  [O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=...  \n",
+       "2048  C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC...  \n",
+       "2049  [N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-]...  \n",
+       "\n",
+       "[1567 rows x 4 columns]"
+      ]
+     },
+     "execution_count": 4,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "\n",
+    "df"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import numpy as np\n",
+    "np.savetxt(r'bbbp.txt', df.smiles.values, fmt='%s')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.5"
+  },
+  "orig_nbformat": 4,
+  "vscode": {
+   "interpreter": {
+    "hash": "a4329ea539b1232b51730207fd9c93849c82cf9ff2a2d6356a1e6b85d15167f8"
+   }
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

Experiments/BBBP/bbbp extract.ipynb ADDED Viewed

	@@ -0,0 +1,212 @@

+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>num</th>\n",
+       "      <th>name</th>\n",
+       "      <th>p_np</th>\n",
+       "      <th>smiles</th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <th>0</th>\n",
+       "      <td>1</td>\n",
+       "      <td>Propanolol</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[Cl].CC(C)NCC(O)COc1cccc2ccccc12</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1</th>\n",
+       "      <td>2</td>\n",
+       "      <td>Terbutylchlorambucil</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2</th>\n",
+       "      <td>3</td>\n",
+       "      <td>40730</td>\n",
+       "      <td>1</td>\n",
+       "      <td>c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>3</th>\n",
+       "      <td>4</td>\n",
+       "      <td>24</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>4</th>\n",
+       "      <td>5</td>\n",
+       "      <td>cloxacillin</td>\n",
+       "      <td>1</td>\n",
+       "      <td>Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>...</th>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "      <td>...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2045</th>\n",
+       "      <td>2049</td>\n",
+       "      <td>licostinel</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2046</th>\n",
+       "      <td>2050</td>\n",
+       "      <td>ademetionine(adenosyl-methionine)</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H](...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2047</th>\n",
+       "      <td>2051</td>\n",
+       "      <td>mesocarb</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2048</th>\n",
+       "      <td>2052</td>\n",
+       "      <td>tofisoline</td>\n",
+       "      <td>1</td>\n",
+       "      <td>C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC...</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2049</th>\n",
+       "      <td>2053</td>\n",
+       "      <td>azidamfenicol</td>\n",
+       "      <td>1</td>\n",
+       "      <td>[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-]...</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>2050 rows × 4 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "       num                               name  p_np  \\\n",
+       "0        1                         Propanolol     1   \n",
+       "1        2               Terbutylchlorambucil     1   \n",
+       "2        3                              40730     1   \n",
+       "3        4                                 24     1   \n",
+       "4        5                        cloxacillin     1   \n",
+       "...    ...                                ...   ...   \n",
+       "2045  2049                         licostinel     1   \n",
+       "2046  2050  ademetionine(adenosyl-methionine)     1   \n",
+       "2047  2051                           mesocarb     1   \n",
+       "2048  2052                         tofisoline     1   \n",
+       "2049  2053                      azidamfenicol     1   \n",
+       "\n",
+       "                                                 smiles  \n",
+       "0                      [Cl].CC(C)NCC(O)COc1cccc2ccccc12  \n",
+       "1              C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl  \n",
+       "2     c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO...  \n",
+       "3                      C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C  \n",
+       "4     Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)...  \n",
+       "...                                                 ...  \n",
+       "2045    C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl  \n",
+       "2046  [C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H](...  \n",
+       "2047  [O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=...  \n",
+       "2048  C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC...  \n",
+       "2049  [N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-]...  \n",
+       "\n",
+       "[2050 rows x 4 columns]"
+      ]
+     },
+     "execution_count": 2,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df= pd.read_csv('BBBP.csv')\n",
+    "df"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import numpy as np\n",
+    "np.savetxt(r'bbbp.txt', df.smiles.values, fmt='%s')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.5"
+  },
+  "orig_nbformat": 4,
+  "vscode": {
+   "interpreter": {
+    "hash": "a4329ea539b1232b51730207fd9c93849c82cf9ff2a2d6356a1e6b85d15167f8"
+   }
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

Experiments/BBBP/bbbp.txt ADDED Viewed

	@@ -0,0 +1,1567 @@

+[Cl].CC(C)NCC(O)COc1cccc2ccccc12
+C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
+c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO3)=O
+C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C
+Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
+CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O
+CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC5)C1=O
+Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14
+COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O
+NC(N)=NC(=O)c1nc(Cl)c(N)nc1N
+CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O
+C(Cl)Cl
+C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O
+CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
+CCN1N=NN(CCN2CCC(CC2)(COC)N(C(=O)CC)c3ccccc3)C1=O
+CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
+CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3
+COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3
+Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl
+CCCC(C)C
+C[C@H](N)Cc1ccccc1
+CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12
+CCC(=O)N(c1ccccc1)C2(CCN(CCc3sccc3)CC2)COC
+CN(C)C(=O)Cc1n2cc(C)ccc2nc1c3ccc(C)cc3
+CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2
+FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1
+O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O
+CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
+C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O
+c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1
+CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C
+CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3
+CCOC(=O)c1cncn1C(C)c2ccccc2
+CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
+IC1=C(N([H])[H])C=CC(C2=NC3=CC=C(O[H])C=C3S2)=C1
+CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34
+C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl
+c1ccc(cc1)c1csc(n1)N=C(N)N
+CC(N)COc1c(C)cccc1C
+CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2
+ClC1=CC=C(C2=C1)SC3=C(N2CCCNC)C=CC=C3
+CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1
+Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O
+n(ccc1)c(c1)CCN(C)C
+O=C1N(CCC1)CCCCN2CCN(CC2)c3cc(C(F)(F)F)ccn3
+COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
+c1(ccccc1)CC
+c1ccc(cc1N)c1csc(n1)N=C(N)N
+CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
+c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O
+ClC1=CC=C(SC(C=CC=C2)=C2N3CCCN)C3=C1
+CN(C)Cc1ccc(CSCCNC2=C([N+]([O-])=O)C(Cc3ccccc3)=CN2)o1
+n(ccc1)c(c1)CCNC
+O=N([O-])C1=C(CN=C1NCCSCc2ncccc2)Cc3ccccc3
+[Cl-].CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.[H+]
+c1(nc(NC(N)=[NH2])sc1)CSCCNC(=[NH]C#N)NC
+CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
+CCC(NC(=O)c1c(c(nc2c1cccc2)c1ccccc1)C)c1ccccc1
+ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1
+CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1
+CNCCCC12CCC(c3ccccc13)c4ccccc24
+N1(Cc2cc(OCCCNc3nccs3)ccc2)CCCCC1
+[Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3
+C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N
+C1CCCCC1
+Cc1csc(n1)N=C(N)N
+CCCN(CCc1c2c(c(cc1)O)NC(=O)C2)CCC
+Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1
+CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3
+N1(Cc2cc(OCCCNc3oc4ccccc4n3)ccc2)CCCCC1
+OC12c3c(Oc4c(C)cccc4C2CN(CC1)C)cccc3
+[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O
+c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2
+Cc1ncc(n1CC(O)CCl)[N+]([O-])=O
+CCCN(CCc1c2c(ccc1)NC(=O)C2)CCC
+Clc1cc2c(Oc3ccccc3C3CNCC32)cc1
+CN(CCC=C1c2ccccc2CCc2ccccc12)C
+CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)/c4csc(N)n4
+N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1
+OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3
+[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O
+c12c3c(C(NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC
+C1CCN(CC1)Cc1cc(OCCCO)ccc1
+Cc1ncsc1CCCl
+CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O
+ClCC(F)(F)F
+CN1C(=O)c2c(cccc2Cl)n2cnc(c2C1)c1noc(n1)C(C)C
+CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
+NC(CC=C)c1ccccc1c2noc3c2cccc3
+OC1C(N2CCC1)=NC(C)=C(CCN3CCC(CC3)c4c5ccc(F)cc5on4)C2=O
+CC(=O)Nc1ccc(O)cc1
+OC(=O)CCC(O)=O.FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CCC5OCCCO5)CC4)c2c1
+OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
+O=C1Nc2ccccc2N1C3CCN(CCOc4ccccc4)CC3
+COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
+CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35
+CN1CCCC(C1)CN2c3ccccc3Sc4ccccc24
+NC1=NC(=O)C(O1)c2ccccc2
+C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C
+CCc1cc(ccn1)C(N)=S
+NC(N)=Nc1scc(CSCCC(N)=N[S](N)(=O)=O)n1
+OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
+[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O
+NCC1(CCCCC1)CC(O)=O
+CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34
+CN1CCN(CC1)C2=Nc3ccccc3Cc4ccccc24
+OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
+CCOC(=O)C1(CCN(C)CC1)c2ccccc2
+C1CCN(CC1)C2(CCCCC2)c3ccccc3
+NNCCc1ccccc1.O[S](O)(=O)=O
+CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
+NC(=O)OCCCc1ccccc1
+CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
+OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CN=CNc23
+OCC[C@@H]1CCN(CC\C=C2/c3ccc(F)cc3Sc4ccc(cc24)C(F)(F)F)CC1
+Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5
+OCCN1CCN(CC\C=C/2c3ccccc3COc4ccc(Cl)cc24)CC1
+NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3
+Clc1ccc2N(CC3CC3)C(=O)CN=C(c4ccccc4)c2c1
+CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
+CCC1(C(=O)NCNC1=O)c2ccccc2
+CCN(CC)CCOC(=O)c1ccc(N)cc1
+OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3
+CN(C)CCCN1c2ccccc2Sc3ccccc13
+CC(C)NCC(O)COc1cccc2[nH]ccc12
+CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O
+O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
+NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F
+NC(N)=O
+CC(CN1c2ccccc2Sc3ccccc13)N(C)C
+CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1
+CC(C)c1cccc(C(C)C)c1O
+CNCCCC1c2ccccc2C=Cc3ccccc13
+O=C1C=CNN=C1
+Fc1ccccc1C2=NCC(=S)N(CC(F)(F)F)c3ccc(Cl)cc23
+CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6
+CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6
+CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
+[H+].[Cl-].Clc1ccc2Sc3ccccc3N(CCCN4CCC5(CC4)NC(=O)CS5)c2c1
+c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O
+Nc1c2CCCCc2nc3ccccc13
+CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13
+COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC
+CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
+COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45
+CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1
+CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1
+CN1CCN(CC/C=C/2c3ccccc3Sc4ccc(cc24)[S](=O)(=O)N(C)C)CC1
+[Cl-].N[C@@H]1C[C@H]1c2ccccc2.[H+]
+Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2
+C[S](=O)(=O)OCCCCO[S](C)(=O)=O
+CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
+O.COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c3cc(Cl)c(N)cc3OC
+Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
+OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F
+CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F
+CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
+OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3
+COc1cc(cc(OC)c1OC)C(=O)N2CCOCC2
+CC(CN(C)C)CN1c2ccccc2CCc3ccccc13
+CCCCNC(=O)OCC(C)(CCC)COC(N)=O
+OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O
+CCCC(CCC)C(O)=O
+CN(C)C/C=C(/c1ccc(Br)cc1)c2cccnc2
+NC1CONC1=O
+NC(=O)NO
+CCCN(CCC)CCc1ccc(c2c1CC(N2)=C)O
+c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1
+Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12
+ClCCNC(=O)N(CCCl)N=O
+CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2
+Clc1cccc(Cl)c1NC2=NCCN2
+COCCc1ccc(OCC(O)CNC(C)C)cc1
+Cc1ncc(n1CCO)[N+]([O-])=O
+C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4C[C@@H]13)N(C)C)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O
+Clc1ccc(cc1)C(=O)NCCN2CCOCC2
+NC(=O)c1cnccn1
+[Br-].CN(C)C(=O)Oc1ccc[n+](C)c1
+CCc1nc(N)nc(N)c1c2ccc(Cl)cc2
+CC(C)c1onc(n1)c2ncn3c2CN(C)C(=O)c4c(Cl)cccc34
+CN1CCN2C(C1)c3ccccc3Cc4ccccc24
+Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
+FCOC(C(F)(F)F)C(F)(F)F
+CC(C)NCC(O)c1ccc(N[S](C)(=O)=O)cc1
+CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O
+Nc1ccc(cc1)[S](=O)(=O)Nc2ncccn2
+Cc1noc(N[S](=O)(=O)c2ccc(N)cc2)c1C
+CN1CCN2C(C1)c3ccccc3Cc4cccnc24
+Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12
+C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F
+c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1
+c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O
+c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2
+c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O
+c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C
+Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1
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Experiments/BBBP/outputs/FSR/bbbp probab.ipynb ADDED Viewed

	@@ -0,0 +1,92 @@

+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df = pd.read_csv('bbbp_probab.csv')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "(array([ 1.,  0.,  0.,  1.,  0.,  0.,  1.,  1., 13.,  3.,  5.,  4.,  7.,\n",
+       "         3., 22., 13., 14.,  4.,  5.,  3.]),\n",
+       " array([0.50096005, 0.5194553 , 0.53795054, 0.55644578, 0.57494103,\n",
+       "        0.59343627, 0.61193151, 0.63042676, 0.648922  , 0.66741725,\n",
+       "        0.68591249, 0.70440773, 0.72290298, 0.74139822, 0.75989347,\n",
+       "        0.77838871, 0.79688395, 0.8153792 , 0.83387444, 0.85236968,\n",
+       "        0.87086493]),\n",
+       " <BarContainer object of 20 artists>)"
+      ]
+     },
+     "execution_count": 6,
+     "metadata": {},
+     "output_type": "execute_result"
+    },
+    {
+     "data": {
+      "image/png": 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",
+      "text/plain": [
+       "<Figure size 432x288 with 1 Axes>"
+      ]
+     },
+     "metadata": {
+      "needs_background": "light"
+     },
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "import matplotlib.pyplot as plt\n",
+    "plt.title('Probability Distribution of BBBP')\n",
+    "plt.hist(df.Probability, bins = 20)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "myenv",
+   "language": "python",
+   "name": "myenv"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.8.8"
+  },
+  "orig_nbformat": 4
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

Experiments/BBBP/outputs/FSR/bbbp_fsr_probab.csv ADDED Viewed

	@@ -0,0 +1,101 @@

+SMILES,Probability
+Cc1ccc2c(c1)C(C)C(CCCN(C)C)C1=C(C1)N2,0.7840442061424255
+CC(C)(C)C,0.7287271022796631
+CCCCCC,0.7885003685951233
+CN(C)CCON=C1c2ccccc2CCc2ccccc21,0.8153662085533142
+CC(C)(O)C(O)c1ccc(O)cc1,0.6195903420448303
+CCC,0.7700357437133789
+Cc1cc(O)ccc1C=C1[C]2CN(C)C2CC1=O,0.7518748641014099
+CCNc1cccc(C)c1C=Cc1ccccc1,0.8082298636436462
+CC(=O)c1cncn1CC1CCCCC1,0.771442711353302
+CCCC(C)C1(C)C(=O)NC(=O)NC1=O,0.7866606712341309
+CCN(CC)C(=O)C1CCn2cnc1c2C(C)C,0.681125819683075
+CC(C)C,0.7700357437133789
+C=C,0.7302247285842896
+NCCc1ccccc1,0.7357119917869568
+CNCCc1ccccn1,0.751578688621521
+CN(C)CCON1c2ccccc2C=Cc2ccccc21,0.8545571565628052
+CN1C(=O)CC(c2ccccc2)C1=O,0.8634904623031616
+NC1=NC(=O)C1N(C(=O)C1=CC1)c1ccccc1,0.7804273962974548
+Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C,0.8412351012229919
+NC(=O)NO,0.6595449447631836
+NC(=O)Nc1cccc(O)c1O,0.6367582082748413
+CN1C(=O)CCC1Cc1ccccc1,0.7985914349555969
+Cc1ccc2[nH]c(=O)nc(-c3ccccc3)c2c1,0.7376815676689148
+CCN1c2ccccc2Sc2ccccc21,0.8574225306510925
+CC(=C1CCC(=O)NC1=O)c1ccccc1,0.8103917241096497
+COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,0.8437331914901733
+CCOC(=O)Oc1ccccc1C(C)C,0.8000978231430054
+C=C,0.7302247285842896
+CCCC(=O)C(=O)n1c2ccccc3sc3ccc(C)cc21,0.7722743153572083
+NC1OCC(c2ccccc2)=NC1=O,0.820093035697937
+CCC,0.7700357437133789
+CC1CC(CNC(=O)c2cc(S(C)(=O)=O)ccc2N)N1C,0.7864288687705994
+C=C,0.7302247285842896
+CCc1ccccc1,0.8147568106651306
+CC1CCCCN1,0.7583435773849487
+O=C(O)Oc1cc2ccccc2s1,0.682999312877655
+CCC(O)CC1(CC)C(=O)NC(=O)NC1=O,0.6999755501747131
+Cc1ccc2c(c1)N(C)CCC(C)C2=O,0.781240701675415
+CC(C)(C)OC(=O)C(C)(C)c1ccccc1,0.7035177946090698
+CN(CCc1ccccc1)CCn1c(=O)[nH]c2ccccc21,0.8213124871253967
+CC(=O)NC(C)NNC(O)c1ccccc1,0.7469841837882996
+NC1CCCCCN1c1ccccc1,0.7346687912940979
+CCCN1CCN(c2cccc(C)c2C)CC1,0.8323356509208679
+C=C(C)OC(=O)O,0.6578854918479919
+O=C(O)C1CCN(c2ccccc2)C1,0.6745074987411499
+CN(C)CCC(N)N1c2ccccc2Sc2ccccc21,0.8163191080093384
+C[N+](C)(C)CCO,0.5379555225372314
+CCN(CC)CCOC(=O)c1ccc(NC2CCCCC2)cc1,0.7283194661140442
+CCC,0.7700357437133789
+NC(N)=O,0.720016598701477
+CC(NN)c1ccccc1,0.7871986627578735
+CN1CCN(CCCCOC2c3ccccc3N(C)c3ccccc32)CC1,0.8896288275718689
+COc1cccc(C(O)(O)OC(C)C)c1,0.7554532885551453
+CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,0.8712150454521179
+CC1OC(c2cccc(Br)c2)CN(C)CCN1C,0.8810725212097168
+CCN1N=NNC(=O)C(c2ccccc2)=C1SS,0.7859700322151184
+Cc1cccc(C2=NCC(=O)N(C)c3ccc(C)cc32)c1,0.8412351012229919
+Cc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,0.8795603513717651
+CCCCCC,0.7885003685951233
+COC(=O)C1(c2ccccc2)NNC(=O)NC1=O,0.6939553618431091
+CC(C)C,0.7700357437133789
+Cc1ccc(CCN(C)C)cc1O,0.816713809967041
+CCN1CCCC1CNC(=O)C1=C(C)C(C(O)N(CC)C(=O)OC(C)(C)O)=C1,0.8384185433387756
+CCOC(CC)CC(N)=O,0.8014600276947021
+CNS(=O)(=O)c1ccc2c(c1)N(CCC1CCN(CCOC)CC1)c1ccccc1S2,0.8204635977745056
+CN(C)c1cnccn1,0.6863056421279907
+CCC,0.7700357437133789
+CN1CCCC([C]([C]2CCCC2)c2ccccc2)CC1,0.8481928110122681
+CCC(=O)c1ccc(C)cc1,0.808648943901062
+C=C,0.7302247285842896
+CC(=O)C1(O)CCCCC1,0.7390848994255066
+CN(C)c1cnccn1,0.6863056421279907
+Cc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0.8795603513717651
+CN1C(=S)CN=C(c2ccccc2)c2ccccc21,0.8711186647415161
+CN(C)CCC(=O)CCn1c2c(ccccc3ccccc31)S2,0.8714474439620972
+CC(N)C(=O)NNC(Br)c1ccncc1,0.7539212703704834
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Experiments/BBBP/outputs/FSR/bbbp_gen_fsr.txt ADDED Viewed

	@@ -0,0 +1,100 @@

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Experiments/BBBP/outputs/FSR/bbbp_imp.txt ADDED Viewed

	@@ -0,0 +1,100 @@

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Experiments/BBBP/outputs/FSR/bbbp_probab.csv ADDED Viewed

	@@ -0,0 +1,101 @@

+SMILES,Probability
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Experiments/BBBP/outputs/bbbp.png ADDED Viewed

Experiments/BBBP/outputs/bbbp_gen.txt ADDED Viewed

	@@ -0,0 +1,100 @@

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Experiments/BBBP/running utils/base_config.json ADDED Viewed

	@@ -0,0 +1,23 @@

+{
+  "exp_name": "LSTM_Chem",
+  "data_filename": "/content/medium.txt",
+  "data_length": 0,
+  "units": 300,
+  "num_epochs": 4,
+  "optimizer": "adam",
+  "seed": 71,
+  "batch_size": 128,
+  "validation_split": 0.1,
+  "verbose_training": true,
+  "checkpoint_monitor": "val_loss",
+  "checkpoint_mode": "min",
+  "checkpoint_save_best_only": false,
+  "checkpoint_save_weights_only": true,
+  "checkpoint_verbose": 1,
+  "tensorboard_write_graph": true,
+  "sampling_temp": 0.8,
+  "smiles_max_length": 128,
+  "finetune_epochs": 10,
+  "finetune_batch_size": 1,
+  "finetune_data_filename": "/content/bbbp.txt"
+}

Experiments/BBBP/running utils/functions.csv ADDED Viewed

	@@ -0,0 +1,1246 @@

+,Len,Functional grp name,SMARTS,Smiles,Validity
+0,7,Acid anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+1,8,Diacyl peroxides,[CX3](=[OX1])[OX2][OX2][CX3](=[OX1]),O=COOC=O,Valid
+2,15,Phenyl esters,[cR1]1([OX2][CX3](=[OX1])[#6])[cR1][cR1][cR1][cR1][cR1]1,CC(=O)Oc1ccccc1,Valid
+3,5,Isocyanates,[NX2]=[CX2]=[OX1],N=C=O,Valid
+4,8,β-Lactams,[NX3]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCN1,Valid
+5,4,Thioesters,[CX3](=[SX1])[SX2],SC=S,Valid
+6,13,N-Chloro-sulfonamides,[Sv6X4](=[OX1])(=[OX1])[NX3H1]Cl,O=S(=O)[NH]Cl,Valid
+7,5,Epoxides,[CX4]1[CX4][OX2]1,C1CO1,Valid
+8,12,Dialkyl sulfonates,[CX4][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(C)(=O)=O,Valid
+9,13,Dialkyl sulfates,[CX4][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(=O)(=O)OC,Valid
+10,11,Ring strained amides,[NX3H1]1[CX4][CX4][CX3]1(=[OX1]),O=C1CC[NH]1,Valid
+11,18,Hydroquinones,[OH1]c1ccc([OH1])cc1,[OH]c1ccc([OH])cc1,Valid
+12,16,Catechols,[OH1]c1c([OH1])cccc1,[OH]c1ccccc1[OH],Valid
+13,18,Resorcinols,[OH1]c1cc([OH1])ccc1,[OH]c1cccc([OH])c1,Valid
+14,16,O-Alkyl hydroquinones precursors,[OH1]c1ccc([OX2][CX4])cc1,COc1ccc([OH])cc1,Valid
+15,16,O-Alkyl resorcinols precursors,[OH1]c1cc([OX2][CX4])ccc1,COc1cccc([OH])c1,Valid
+16,14,O-Alkyl catechols precursors,[OH1]c1c([OX2][CX4])cccc1,COc1ccccc1[OH],Valid
+17,4,Thiols,[#16X2H1],[SH],Valid
+18,7,Hydroperoxides and precursors,[#6][OX2][OX2][OH1],COO[OH],Valid
+19,7,Dithiocarbamates,[SX2][CX3](=[SX1])[NX3],NC(S)=S,Valid
+20,3,Nitroso (general),[NX2]=[OX1],N=O,Valid
+21,3,Azo-type (general),[NX2]=[NX2],N=N,Valid
+22,5,Alkyl nitrite (specific),[OX1]=[NX2][OX2][CX4],CON=O,Valid
+23,5,Epoxide (specific),[CX4]1[OX2][CX4]1,C1CO1,Valid
+24,8,Aziridine (specific),[CX4]1[NX3H1][CX4]1,C1C[NH]1,Valid
+25,4,Triazene (specific),[NX3!R][NX2!R]=[NX2!R],NN=N,Valid
+26,32,Bay-region in polycyclic aromatic hydrocarbons (specific),[cR1H1]1[cR1H1][cR1][cR1][cR2]2[cR2]1[cR2]3[cR2]([cR1][cR1]2)[cR1][cR1][cR1H1][cR1H1]3,c1cc2ccc3cc[cH][cH]c3c2[cH][cH]1,Valid
+27,32,K-region in polycyclic aromatic hydrocarbons (specific),[cR1]1[cR1][cR1][cR1H1][cR2]2[cR2]1[cR2]3c([cR1H1][cR1H1]2)[cR1H1][cR1][cR1][cR1]3,c1c[cH]c2[cH][cH]c3[cH]cccc3c2c1,Valid
+28,11,Sulfonate-bonded carbon atom (additional),[CX4][Sv6X4](=[OX1])(=[OX1])[OX2],CS(O)(=O)=O,Valid
+29,6,"α, β-Unsaturated aldehyde (additional)",[CX3]=[CX3][CX3;H1]=[OX1],C=CC=O,Valid
+30,8,β-Propiolactone (additional),[OX2]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCO1,Valid
+31,11,"α,β-Unsaturated alkoxy (additional)",[CX4][OX2][CX3H1]=[CX3H1],CO[CH]=[CH],Valid
+32,7,N-Methylol derivatives,[OX2;H1][CH2][NX3],N[CH2]O,Valid
+33,5,Alkyl nitrite,[OX1]=[NX2][OX2][CX4],CON=O,Valid
+34,2,Hydrazine,[NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])][NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])],NN,Valid
+35,5,Alkyl and aryl N-nitroso groups,[#6][NX3][NX2]=[OX1],CNN=O,Valid
+36,6,"α, β-Unsaturated aliphatic alkoxy group",C[CX3;H1]=[CX3;H1][OX2][#6],CC=COC,Valid
+37,18,Aromatic ring N-oxide,[O-][N+]1=CC=CC=C1,[O-][N+]1=CC=CC=C1,Valid
+38,8,N-Nitroso-N-dialkylamines,[NX3]([CX4])([CX4])[NX2]=[OX1],CN(C)N=O,Valid
+39,10,N-Nitroso-N-alkylnitriles,[OX1]=[NX2][NX3]([CX4])[CX2]#[NX1],CN(C#N)N=O,Valid
+40,11,N-Nitroso-N-hydroxylamines,[OX1]=[NX2][NX3]([OH1])[#6],CN([OH])N=O,Valid
+41,8,Propiolactones,[OX2]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCO1,Valid
+42,5,Isocyanate,[NX2]=[CX2]=[OX1],N=C=O,Valid
+43,5,Isothiocyanate,[NX2]=[CX2]=[SX1],N=C=S,Valid
+44,18,Aromatic rings N-oxides,[O-][N+]1=CC=CC=C1,[O-][N+]1=CC=CC=C1,Valid
+45,7,N-Chloroamines,[#6][NX3]([#6])Cl,CN(C)Cl,Valid
+46,5,Aromatic and aliphatic aziridinyl derivatives,[CX4]1[NX3][CX4]1,C1CN1,Valid
+47,7,Derivatives of urethane (carbamates),[NX3][CX3](=[OX1])[OX2],NC(O)=O,Valid
+48,10,Primary alkyl amines,[CH2][NH2],[CH2][NH2],Valid
+49,18,Tertiary alkyl amines,[CH2][NX3]([CH3])[CH3],[CH2]N([CH3])[CH3],Valid
+50,20,Anthracene and anthracene-containing compounds,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,Valid
+51,22,Phenanthrene and phenanthrene-containing compounds,c1ccc2c(c1)ccc3ccccc23,c1ccc2c(c1)ccc1ccccc12,Valid
+52,13,Acylimidazoles,[#6][CX3](=[OX1])n1cncc1,CC(=O)n1ccnc1,Valid
+53,19,Acylbenzotriazoles,[#6][CX3](=[OX1])n1nnc2ccccc12,CC(=O)n1nnc2ccccc21,Valid
+54,7,Anhydrides and mixed anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+55,7,Carbodiimides,[#6][NX2]=[CX2]=[NX2][#6],CN=C=NC,Valid
+56,4,Thiocyanates,[SX2][CX2]#[NX1],N#CS,Valid
+57,21,Sulfonylanhydrides,[#6][Sv6X4](=[OX1])(=[OX1])[OX2][Sv6X4](=[OX1])(=[OX1])[#6],CS(=O)(=O)OS(C)(=O)=O,Valid
+58,12,Alkylsulfonates,[#6][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(C)(=O)=O,Valid
+59,6,All types of 3-valent phosphorus and similar (1),[Pv3X3]([#8])([#8])[#8],OP(O)O,Valid
+60,6,All types of 3-valent phosphorus and similar (5),[Pv3X3]([#6])([#6])([#6]),CP(C)C,Valid
+61,6,All types of 3-valent phosphorus and similar (9),[Pv3X3]([#7])([#7])[#7],NP(N)N,Valid
+62,12,All types of 3-valent phosphorus and similar (10),[PX4+]([#6])([#6])([#6])([#6]),C[P+](C)(C)C,Valid
+63,7,Thiones,[#6][CX3](=[SX1])[#6],CC(C)=S,Valid
+64,7,Thioamides,[#6][CX3](=[SX1])[#7],CC(N)=S,Valid
+65,2,Peroxides,[OX2][OX2],OO,Valid
+66,2,Acyclic disulfides and polysulfides,[SX2!R][SX2!R],SS,Valid
+67,4,Nitroso,[#6][NX2]=[OX1],CN=O,Valid
+68,4,N-Nitroso,[#7][NX2]=[OX1],NN=O,Valid
+69,5,Azo,[#6][NX2]=[NX2][#6],CN=NC,Valid
+70,5,Aldimines and ketimines,[#6][CX3]=[NX2][#6],CC=NC,Valid
+71,5,Hydrazones and similar,[CX3]=[NX2][NX3][#6],CNN=C,Valid
+72,6,Hydroxylamines,[OH1][NX3][#6],CN[OH],Valid
+73,3,Aminals,N[CX4]N,NCN,Valid
+74,12,Ammonium salts,[NX4+]([#6])([#6])([#6])([#6]),C[N+](C)(C)C,Valid
+75,9,Sulfonium salts,[SX3+]([#6])([#6])([#6]),C[S+](C)C,Valid
+76,9,Acrylates and similar,[CX3](=[OX1])([#8])[CX3]=[CX3],C=CC(O)=O,Valid
+77,9,Acrylamides,[CX3](=[OX1])([#7])[CX3]=[CX3],C=CC(N)=O,Valid
+78,9,Vinylketones and similar,[CX3](=[OX1])([#6])[CX3]=[CX3],CC(=O)C=C,Valid
+79,10,Vinylsulfones and similar,[Sv6X4](=[OX1])(=[OX1])[CX3]=[CX3],C=CS(=O)=O,Valid
+80,6,Acrylonitriles,[NX1]#CC=C,C=CC#N,Valid
+81,12,Vinylphosphonates and similar,[Pv5X4](=[OX1])([#8])([#8])[CX3]=[CX3],C=CP(O)(O)=O,Valid
+82,14,Cyclic maleimide-like Michael acceptors,C1(=[OX1])C=CC(=[OX1])[NX3]1,O=C1C=CC(=O)N1,Valid
+83,5,Ketenes,[CX3]=[CX2]=[OX1],C=C=O,Valid
+84,5,Allenes,C=C=C,C=C=C,Valid
+85,5,Oxiranes,[CX4]1[OX2][CX4]1,C1CO1,Valid
+86,5,Thiiranes,[CX4]1[SX2][CX4]1,C1CS1,Valid
+87,5,Aziridines,[CX4]1[NX3][CX4]1,C1CN1,Valid
+88,6,Oxetanes,[CX4]1[OX2][CX4][CX4]1,C1COC1,Valid
+89,6,Thietanes,[CX4]1[SX2][CX4][CX4]1,C1CSC1,Valid
+90,6,Selen in chain,[Sev2X2],[SeH2],Valid
+91,12,O-Silyl derivatives,[Si]([#8])([#6])([#6])([#6]),C[Si](C)(C)O,Valid
+92,12,N-Silyl derivatives,[Si]([#7])([#6])([#6])([#6]),C[Si](C)(C)N,Valid
+93,4,Iodoso and similar hypervalent compounds,[OX1]=[I!X1][#6],CI=O,Valid
+94,7,Linear thioureas,N[CX3](=[SX1])N,NC(N)=S,Valid
+95,7,Linear dithiocarbamates,N[CX3](=[SX1])S,NC(S)=S,Valid
+96,7,Trithiocarbonates,[CX3](=[SX1])(S)S,SC(S)=S,Valid
+97,7,Thioester,[CX3](=[SX1])([#6])S,CC(S)=S,Valid
+98,11,Bunte salts,[Sv6X4](=[OX1])([#8])([#8])[SX2][#6],CSS(O)(O)=O,Valid
+99,1,Positively charged N-heterocycles,[#7v4X3R],N,Valid
+100,18,Ortho-hydroxysubstituted methyl phenyl ether,c1([OH])c(O[CH3])cccc1,[CH3]Oc1ccccc1[OH],Valid
+101,20,Para-hydroxysubstituted methyl phenyl ether,c1([OH])ccc(O[CH3])cc1,[CH3]Oc1ccc([OH])cc1,Valid
+102,22,Para-hydroxysubstituted iso-allyl benzene,c1c([OH])ccc(C=C[CH3])c1,[CH3]C=Cc1ccc([OH])cc1,Valid
+103,25,Para-hydroxysubstituted allylbenzene,c1([OH])ccc([CH2][CH]=[CH2])cc1,C=[CH][CH2]c1ccc([OH])cc1,Valid
+104,27,Para-methoxysubstituted allylbenzene,c1(O[CH3])ccc([CH2][CH]=[CH2])cc1,C=[CH][CH2]c1ccc(O[CH3])cc1,Valid
+105,18,α-Naphthols,[OH]c1cccc2ccccc12,[OH]c1cccc2ccccc12,Valid
+106,12,Dialkyl carbamoylchloride,[NX3]([CX4])([CX4])[CX3](=[OX1])Cl,CN(C)C(=O)Cl,Valid
+107,12,Sulfonic acid esters,[#6][Sv6X4!R](=[OX1])(=[OX1])[OX2!R][#6],COS(C)(=O)=O,Valid
+108,13,Sulfuric acid esters,[#6][OX2!R][Sv6X4!R](=[OX1])(=[OX1])[OX2!R][#6],COS(=O)(=O)OC,Valid
+109,13,Phosphoric acid ester,[Pv5X4]([OX2][#6])([OX2][#6])([OX2][#6])(=[OX1]),COP(=O)(OC)OC,Valid
+110,9,"α, β-Unsaturated amides",[#6]=[#6][CX3](=[OX1])[NX3],C=CC(N)=O,Valid
+111,6,"α, β-Unsaturated nitriles",C=CC#[NX1],C=CC#N,Valid
+112,11,"α, β-Unsaturated aldehydes",C=C[CX3]([H])=[OX1],[H]C(=O)C=C,Valid
+113,10,"α, β-Unsaturated sulfones",[#6]=[#6][Sv6X4](=[OX1])(=[OX1]),C=CS(=O)=O,Valid
+114,10,"α, β-Unsaturated carboxylic acid ester (acrylates)",[#6]=[#6][CX3](=[OX1])[OX2][#6],COC(=O)C=C,Valid
+115,12,"α, β-Unsaturated carboxylic acid",[CX3]=[CX3][CX3](=[OX1])[OX2H1],C=CC(=O)[OH],Valid
+116,12,Ammonium compounds,[NX4+]([CX4])([CX4])([CX4])([CX4]),C[N+](C)(C)C,Valid
+117,9,Sulfonium compounds,[SX3+]([CX4])([CX4])([CX4]),C[S+](C)C,Valid
+118,2,Iodine,II,II,Valid
+119,8,Hydrogen peroxide,[#1][OX2][OX2][#1],[H]OO[H],Valid
+120,3,Sulfoxides,[Sv4X3](=[OX1]),O=S,Valid
+121,2,Sulfenyl iodides,[SX2][IX1],SI,Valid
+122,4,Sulfoxides of aliphatic disulfides,[SX2][Sv4X3](=[OX1]),O=SS,Valid
+123,8,Thiosulfonates,[SX2][Sv6X4](=[OX1])(=[OX1]),O=S(=O)S,Valid
+124,8,Carboxy disulfides,[SX2][SX2][CX3](=[OX1])[OX2],OC(=O)SS,Valid
+125,7,Arsenic (III) compounds,[OX1]=[AsX2],O=[AsH],Valid
+126,41,DDT (dichlorodiphenyltrichloroethane) and analogues,c1cc(ccc1[CH1](C(Cl)(Cl)Cl)c1ccc(cc1)Cl)Cl,Clc1ccc([CH](c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,Valid
+127,5,Organotin compounds,[Sn][#6],C[Sn],Valid
+128,8,β-Lactones,C1C(=O)OC1,O=C1CCO1,Valid
+129,8,Thio-lactones,C1C(=O)SC1,O=C1CCS1,Valid
+130,10,Dithiocarbonimidic acid esters,[#6]N=C(S[#6])S[#6],CN=C(SC)SC,Valid
+131,26,Sulphone-sulfates,[#6][Sv6X4](=[OX1])(=[OX1])[CX4][CX4][OX2][Sv6X4](=[OX1])(=[OX1])[OH1],CS(=O)(=O)CCOS(=O)(=O)[OH],Valid
+132,14,Poly aromatic hydrocarbons,"[c;R1,R2,R3]1[c;R1,R2,R3][c;R1,R2,R3][c;R2,R3]2[c;R2,R3]([c;R1,R2,R3]1)[c;R1,R2,R3][c;R1,R2,R3][c;R1,R2,R3][c;R1,R2,R3]2",c1ccc2ccccc2c1,Valid
+133,11,Aliphatic amines,[#6][CH2][NX3H2],C[CH2][NH2],Valid
+134,14,Piperizines,[NH]1CC[NH1]CC1,C1C[NH]CC[NH]1,Valid
+135,11,Morpholines,O1CC[NH1]CC1,C1COCC[NH]1,Valid
+136,5,Sulfuranes,C1[SX2]C1,C1CS1,Valid
+137,11,Vinyl benzenes,c1([CX3!R]=[CX3!R])ccccc1,C=Cc1ccccc1,Valid
+138,12,Thiosulphonates,[#6][SX2][SX4](=O)(=O)[#6],CSS(C)(=O)=O,Valid
+139,8,Sulfoxides of disulfides,[#6][SX2][SX3](=O)[#6],CSS(C)=O,Valid
+140,16,N-Chloro-sulphonamides,[#6][SX4](=O)(=O)[NH]Cl,CS(=O)(=O)[NH]Cl,Valid
+141,17,Polarized alkenes with an alkyl sulphonate leaving group,C=[CH]OS(=O)(=O)[#6],CS(=O)(=O)O[CH]=C,Valid
+142,18,Polarized alkenes with an alkyl sulfate leaving group,C=[CH]OS(=O)(=O)O[#6],COS(=O)(=O)O[CH]=C,Valid
+143,39,Formaldehyde releasers (2),[#7X3]1(C[OH1])C(=[OX1])[#7X3](C[OH1])C([CH3])([CH3])C1(=[OX1]),[CH3]C1([CH3])C(=O)N(C[OH])C(=O)N1C[OH],Valid
+144,19,Formaldehyde releasers (4),[OH1][CX4][NX3H1][CX4][CX3](=[OX1])[OX2H1],O=C([OH])C[NH]C[OH],Valid
+145,15,Formaldehyde releasers (5),c1ccccc1[CX4][OX2][CX4][OH1],[OH]COCc1ccccc1,Valid
+146,30,Dibenzazepines,N([CX4])([CX4])C1=Nc2ccccc2[NX3H1]c3c1cccc3,CN(C)C1=Nc2ccccc2[NH]c2ccccc21,Valid
+147,11,Formamides,[CX3H1](=[OX1])[NX3H1][#6],C[NH][CH]=O,Valid
+148,24,Sulfonylureas,[#6][Sv6X4](=[OX1])(=[OX1])[NX3H1][CX3](=[OX1])[NX3H1][#6],C[NH]C(=O)[NH]S(C)(=O)=O,Valid
+149,20,Benzo-dioxolanes,c1ccc([OX2]2)c([OX2][CX4H1]2[OH1])c1,[OH][CH]1Oc2ccccc2O1,Valid
+150,7,Furans,c1ccc[oX2]1,c1ccoc1,Valid
+151,7,Thiophenes,c1ccc[sX2]1,c1ccsc1,Valid
+152,17,Thiazolidinediones,[SX2]1[CX3](=[OX1])[NX3H1][CX3](=[OX1])[CX4]1[#6],CC1SC(=O)[NH]C1=O,Valid
+153,10,Carboxylic acids,[#6][CX3](=[OX1])[OH1],CC(=O)[OH],Valid
+154,4,Thioles,[Sv2X2H1],[SH],Valid
+155,8,Sulphonic acids/esters,S(=O)(=O)O,OS(=O)=O,Valid
+156,11,Sulphonic acid,[Sv6X4](=[OX1])(=[OX1])[OH1],O=S(=O)[OH],Valid
+157,1,Phosphorus,P,P,Valid
+158,6,Selen,[Se],[SeH2],Valid
+159,1,Bor,B,B,Valid
+160,6,Silicium,[Si],[SiH4],Valid
+161,3,Thione,[CX3]=[SX1!R],C=S,Valid
+162,9,β-hydroxy substituted carbonyls,[CX3](=[OX1])[C!H0]C[OH1],O=CCC[OH],Valid
+163,7,Thiourea,[#7][CX3](=[SX1])[#7],NC(N)=S,Valid
+164,25,Alkyl chains,[CX4H2!R][CH2][CH2][CX4H2!R][CH2],[CH2][CH2][CH2][CH2][CH2],Valid
+165,12,"Non-cyclic 1,2-dicarbonyls compounds",C[C!R](=[OX1])[C!R](=[OX1])C,CC(=O)C(C)=O,Valid
+166,16,Coumarins (3),c1cccc2c1oc(=[OX1])[c!H0]c2,O=c1ccc2ccccc2o1,Valid
+167,16,Coumarins (4),c1cccc2c1nc(=[OX1])[c!H0]c2,O=c1ccc2ccccc2n1,Valid
+168,16,Coumarins (5),c1cccc2c1nc(=[NX2])[c!H0]c2,N=c1ccc2ccccc2n1,Valid
+169,16,Coumarins (7),c1cccc2c1oc(=[NX2])cc2,N=c1ccc2ccccc2o1,Valid
+170,17,Maleimides,C1(=[OX1])NC(=[OX1])[CX3H1]=[CX3]1,O=C1C=[CH]C(=O)N1,Valid
+171,6,"Michael acceptors (α,β-unsaturated carbonyls)",[CX3!H0!R]=[CX3!R][CX3]=[OX1],C=CC=O,Valid
+172,6,Michael acceptors (acrylonitriles),[CX3!H0!R]=[CX3!R][CX2]#[NX1],C=CC#N,Valid
+173,16,"Michael acceptors (α,β-unsaturated ketones)",C[CX3H1]=[CX3H1!R][CX3](=[OX1])C,C[CH]=[CH]C(C)=O,Valid
+174,10,Michael acceptors (methyl acrylonitrile derivatives),C[CX3H1]=[CX3!R][CX2]#[NX1],C[CH]=CC#N,Valid
+175,12,o-Quinones (5),CC(=[OX1])C(=S)C,CC(=O)C(C)=S,Valid
+176,34,p-Quinones (2),"[#6]1=,:[#6]-,:[#6]=,:[#6]2-,:[#6](=,:[#6]1)-,:[#6](=[OX1])-,:[#6]4-,:[#6]3=,:[#6]2-,:[#8]-,:[#7]=,:[#6]3-,:[#6]=,:[#6]-,:[#6]4",O=C1C2CC=CC3=NOC(=C23)C2=CC=CC=C12,Valid
+177,40,p-Quinones (3),"[#6]1-,:[#6]=,:[#6]-,:[#6]=,:[#6]2-,:[#6]1-,:[#6](=[OX1])-,:[#6]4=,:[#6]3-,:[#6]2=,:[#6](-,:[#6](=[OX1])-,:[#7]-,:[#6]3=,:[#6]-,:[#6]=,:[#6]4)O",OC1=C2C3=CC=CCC3C(=O)C3=C2C(=CC=C3)NC1=O,Valid
+178,16,Hydroquinone,c1c([OH1])c([OH1])ccc1,[OH]c1ccccc1[OH],Valid
+179,2,N-N Single bound not in a ring,[N!R][N!R],NN,Valid
+180,11,Ketal,CC([OX2]C)([OX2]C)C,COC(C)(C)OC,Valid
+181,10,Acetal,[CX4H1](C)([OX2]C)([OX2]),CO[CH](C)O,Valid
+182,12,Amidotetrazole,"[#7]1([CX3]=[OX1])-,:[#6]=,:[#7]-,:[#7]=,:[#7]1",O=CN1C=NN=N1,Valid
+183,15,Rhodanines,N1C(=[SX1])[SX2]C(=C)[CX3]1=[OX1],C=C1SC(=S)NC1=O,Valid
+184,18,Other undesirable policyclic (adamantane derivatives),C1C4CC9CC1CC(C4)C9,C1C2CC3CC1CC(C2)C3,Valid
+185,18,"Other undesirable policyclic (1,3,5-triazaadamantane derivatives)",C1N4CN8CC1CN(C4)C8,C1C2CN3CN1CN(C2)C3,Valid
+186,21,"Other undesirable policyclic (2,3-dihydro-1H-phenalene derivatives)",c1ccc2c3c1cccc3CCC2,C1Cc2cccc3cccc(c23)C1,Valid
+187,18,Other undesirable policyclic (acenaphthene derivatives),c1ccc2c3c1cccc3CC2,C1Cc2cccc3cccc1c23,Valid
+188,6,Cyano carbonyl compounds ,N#CC(=O),N#CC=O,Valid
+189,5,Compounds containing three bonded nitrogen atoms,[NX1]~[NX2]~[NX2],N~N~N,Valid
+190,6,Benzyl ammoniums,cC[NX4+],cC[N+],Valid
+191,8,α-Carbonyl ammoniums,C(=O)[#6][NX4+],[N+]CC=O,Valid
+192,9,Enamines,[#6][CX3](!@N)=[CX3][#6],CC=C(C)~N,Valid
+193,7,Acetoxy group attached to the aromatic nitrogen,C(=O)Onnn,nnnOC=O,Valid
+194,3,Singel acyclic N-N bonds,[#7]!@-N,N~N,Valid
+195,11,Activated double bonds (1),[C!H0]=C(C#N)C(=O),C=C(C=O)C#N,Valid
+196,7,N-Acyl substituted azoheterocycles,nC(=O)[#6],CC(n)=O,Valid
+197,2,Singel acyclic N-S bonds,[NR0]-[SR0!v6],NS,Valid
+198,8,Phosphonates,[#6]P(=O)O[#6],COP(C)=O,Valid
+199,16,p-Quinones,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1,Valid
+200,14,o-Quinones,O=C1C(=O)C=CC=C1,O=C1C=CC=CC1=O,Valid
+201,4,Thiocarboxylic acids and their derivatives,[CR0](=O)S,O=CS,Valid
+202,13,"N-Acetoxy-N,N-dicarbonyl compounds",C(=O)N(C(=O))OC=O,O=CON(C=O)C=O,Valid
+203,11,Trifluoromethyl sulfinyls,FC(F)(F)S(=O),O=SC(F)(F)F,Valid
+204,4,Non-threevalent nitrogen double-bonded to oxygen,[#6!c][N!v3]=O,CN=O,Valid
+205,20,Anthracenes,c12ccccc1cc3ccccc3c2,c1ccc2cc3ccccc3cc2c1,Valid
+206,15,β-Aminonaphtalenes,c1(cc(N)cc2)c2cccc1,Nc1ccc2ccccc2c1,Valid
+207,3,Dialkyl(aryl) phosphorus containing compounds,[#6]P[#6],CPC,Valid
+208,4,Phosphocyanates,PC#N,N#CP,Valid
+209,8,α-Hydroxy nitriles,N#CC[OH],N#CC[OH],Valid
+210,6,α-Diketones,[CX3R0](=O)[CX3R0](=O),O=CC=O,Valid
+211,2,Singel acyclic N-O bonds,[NR0v3]-[OR0],NO,Valid
+212,11,Activated double bonds (4),C=C(C#N)(C#N),C=C(C#N)C#N,Valid
+213,3,Nitroso compounds,[NX2]=O,N=O,Valid
+214,19,Pentafluorobenzenes,c1c(F)c(F)c(F)c(F)c1(F),Fc1cc(F)c(F)c(F)c1F,Valid
+215,22,Phenanthrenes,c12ccccc1ccc3ccccc23,c1ccc2c(c1)ccc1ccccc12,Valid
+216,17,p-Aminoanilines,c1([NH2])ccc(!@[Nv3])cc1,[NH2]c1ccc(~N)cc1,Valid
+217,1,Phosphorus derivatives,[P!v5],P,Valid
+218,12,Conjugated olefins,[CR0]=[CR0][CR0]=[CR0][CR0]=[CR0][CR0]=[CR0],C=CC=CC=CC=C,Valid
+219,22,"N,N-Dialkyl aniline derivatives (2)",[CX4][NX3]([CX4])c1c[cH]c([#7])[cH]c1,CN(C)c1c[cH]c(N)[cH]c1,Valid
+220,18,"N,N-Dialkyl aniline derivatives (3)",[CX4][NX3]([CX4])c1ccc(C=C)cc1,CN(C)c1ccc(C=C)cc1,Valid
+221,17,p-Alkoxy-N-alkyl anilines,[CX4][NH]c1ccc(O[CX4])cc1,C[NH]c1ccc(OC)cc1,Valid
+222,17,"p-Alkoxy-N,N-dialkyl anilines",[CX4]N([CX4])c1ccc(O[CX4])cc1,COc1ccc(N(C)C)cc1,Valid
+223,7,Phosphoric anhydrides,P(=O)OP(=O),O=POP=O,Valid
+224,15,Thioxo-thiazolidinones,C1(=S)NC(=O)C(=[#6])S1,C=C1SC(=S)NC1=O,Valid
+225,14,Glutarimides,C1CC(=O)NC(=O)C1,O=C1CCCC(=O)N1,Valid
+226,6,Aliphatic chain,[CD1][CD2][CD2][CD2][CD2][CX4],CCCCCC,Valid
+227,16,o-Substituted phenols (1),[OH]c1c(C=NN)cccc1,NN=Cc1ccccc1[OH],Valid
+228,18,p-Substituted phenols,[OH]c1ccc(C=NN)cc1,NN=Cc1ccc([OH])cc1,Valid
+229,20,Indolones,O=C1[#7]c2ccccc2C1=N[#7],NN=C1C(=O)Nc2ccccc21,Valid
+230,14,o-Substituted phenols (2),[OH]c1c([CX4][#7])cccc1,NCc1ccccc1[OH],Valid
+231,17,Tetrahydrofuranyltetrahydropyrans,C1COC(C1)C1CCCCO1,C1CCC(C2CCCO2)OC1,Valid
+232,15,Octahydroisoindolones,[C!H0]1NC(=O)C2CCCCC12,O=C1NCC2CCCCC21,Valid
+233,6,Tert-butyl carbon atom,c[CX4](c)c,cC(c)c,Valid
+234,11,Azide tautomers,[#6]-[NX2-][NX2+]#[NX1;0],C[N-][N+]#N,Valid
+235,6,Phosphorus cations,[#15+],[PH4+],Valid
+236,10,Phosphates,[Pv5X4](=[OX1])([OX2])([OX2])[#6],CP(O)(O)=O,Valid
+237,3,Double P=O bonds,[#15]=O,O=P,Valid
+238,5,Thioalcohols,"[#6&!$(C(=[OX1,SX1,NX2]))][SX2H1]",C[SH],Valid
+239,7,Anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+240,3,Nitrosos,[NX2]=[OX1],N=O,Valid
+241,10,Perfluoroalkylated compounds (PFCs),C(F)(F)C(F)(F),FC(F)C(F)F,Valid
+242,7,Thioketones,[#6&!$(C#N)][CX3](=[SX1])[#6&!$(C#N)],CC(C)=S,Valid
+243,5,Hydroxy compounds: alcohols or phenols,"[#6&!$([CX4]([OH1])[#8,#16,#7,#15])&!$([CX3]([OH1])=[OX1,SX1,NH2,C])][OH1]",C[OH],Valid
+244,12,Secondary alcohols,[OH1][CX4H1]([#6])[#6],C[CH](C)[OH],Valid
+245,12,Tertiary alcohols,[CX4]([OH1])([#6])([#6])[#6],CC(C)(C)[OH],Valid
+246,5,Phenols,c[OH1],c[OH],Valid
+247,3,Dialkylethers,"[CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))][OX2][CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))]",COC,Valid
+248,3,Alkylarylethers,"[CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))][OX2]c",COc,Valid
+249,3,Diarylethers,c[OX2&!$([OX2r3])]c,cOc,Valid
+250,6,Primary aliphatic amines,"[NX3H2][CX4&!$([CX4]([NH2])[O,N,S,P])]",C[NH2],Valid
+251,6,Primary aromatic amines,[NX3H2]c,c[NH2],Valid
+252,6,Secondary aliphatic amines,"[NX3H1]([CX4&!$([CX4]([NX3H1])[O,S,N,P])])[CX4&!$([CX4]([NX3H1])[O,S,N,P])]",C[NH]C,Valid
+253,6,Secondary mixed amines (aryl alkyl),"c[NX3H1][CX4&!$([CX4]([NX3H1])[O,N,S,P])]",c[NH]C,Valid
+254,6,Secondary aromatic amines,[NX3H1](c)c,c[NH]c,Valid
+255,6,Tertiary aliphatic amines,"[NX3]([CX4&!$([CX4]([NX3])[O,S,N,P])])([CX4&!$([CX4]([NX3])[O,S,N,P])])[CX4&!$([CX4]([NX3])[O,S,N,P])]",CN(C)C,Valid
+256,5,Organolithium compounds,[Li][#6],[Li]C,Valid
+257,5,Organomagnesium compounds,[Mg][#6],C[Mg],Valid
+258,7,Carboxylic acid imides,[CX3](=[OX1])[NX3][CX3](=[OX1]),O=CNC=O,Valid
+259,10,Carboxylic acid unsubstituted imides,[CX3](=[OX1])[NX3H1][CX3](=[OX1]),O=C[NH]C=O,Valid
+260,7,Carboxylic acid substituted imides,[CX3](=[OX1])[NX3H0][CX3](=[OX1]),O=CNC=O,Valid
+261,11,Carbonic acid monoesters,"[OH1][CX3](=[OX1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",COC(=O)[OH],Valid
+262,9,Carbonic acid diesters,"[#6&!$([CX3]=[OX1,SX1,NX2])][OX2][CX3](=[OX1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",COC(=O)OC,Valid
+263,10,Carbamic acid,[OH1][CX3](=[OX1])[NX3],NC(=O)[OH],Valid
+264,13,Sulfuric acid diesters,[#6][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][#6],COS(=O)(=O)OC,Valid
+265,12,Sulfuric acid amide esters,[#6][OX2][Sv6X4](=[OX1])(=[OX1])N,COS(N)(=O)=O,Valid
+266,11,Sulfuric acid diamides,N[Sv6X4](=[OX1])(=[OX1])N,NS(N)(=O)=O,Valid
+267,8,Sulfinic acid esters,[#6][Sv4X3](=[OX1])[OX2][#6],COS(C)=O,Valid
+268,7,Sulfinic acid amides,"[#6][Sv4X3](=[OX1])[NX3&!$([NX3][CX3]=[OX1,SX1,NX2])]",CS(N)=O,Valid
+269,6,Sulfenic acids,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][OH1]",CS[OH],Valid
+270,4,Sulfenic acid esters,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][OX2][#6]",COSC,Valid
+271,7,Sulfenic acid amides,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][NX3]([#6&!$([CX3]=[OX1,SX1,NX2])])[#6&!$([CX3]=[OX1,SX1,NX2])]",CSN(C)C,Valid
+272,5,Alkylthiols,"[C&!$([CX3]=[OX1,SX1,N,C])&!$(C#N)][Sv2H1]",C[SH],Valid
+273,5,Thiophenols,c[Sv2H1],c[SH],Valid
+274,13,Phosphoric acids,[OX1]=[Pv5X4]([OH1])([O])[O],OP(O)(=O)[OH],Valid
+275,13,Phosphonic acids,[OX1]=[Pv5X4]([#6])([OH1])O,CP(O)(=O)[OH],Valid
+276,6,Phosphines,[Pv3X3]([#6])([#6])[#6],CP(C)C,Valid
+277,10,Phosphinoxides,[Pv5X4](=[OX1])([#6])([#6])[#6],CP(C)(C)=O,Valid
+278,12,"α, β-Unsaturated carboxylic acids",[OH1][CX3](=[OX1])[CX3]=[CX3],C=CC(=O)[OH],Valid
+279,6,"Conjugated alkadienes (1,3-alkadienes)",[CX3]=[CX3][CX3]=[CX3],C=CC=C,Valid
+280,7,"Unconjugated alkadienes (1,4-alkadienes)",[CX3]=[CX3][CX4][CX3]=[CX3],C=CCC=C,Valid
+281,7,Alkynyl alcohols,[CX2]#[CX2][OH1],C#C[OH],Valid
+282,7,Alkynyl thiols,[CX2]#[CX2][SH1],C#C[SH],Valid
+283,21,phos_serine_warhead,NC(COP(O)(O)=O)C(O)=O,NC(COP(O)(O)=O)C(O)=O,Valid
+284,24,phos_threonine_warhead,NC(C(C)OP(O)(O)=O)C(O)=O,CC(OP(O)(O)=O)C(N)C(O)=O,Valid
+285,31,phos_tyrosine_warhead,NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O,NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O,Valid
+286,10,sulphonyl_cyanide,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+287,14,trifluoroacetate_thioester,C(F)(F)(F)C(=O)S,O=C(S)C(F)(F)F,Valid
+288,5,hydroxamate_warhead,C([N;H1]([O;D1]))=O,ONC=O,Valid
+289,12,thiol_warhead,NC(C[S;D1])C(O)=O,NC(CS)C(O)=O,Valid
+290,6,acyl_cyanide,C(=O)-C#N,N#CC=O,Valid
+291,25,pentafluorophenylester,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F,Valid
+292,10,acyl_imidazole,"[C;!$(C-N)](=O)n1[c;H1,$([#6]([*;!R]))]n[c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))]1",O=Cn1ccnc1,Valid
+293,16,ortho_hydroiminoquinone,c1c([N;D1])c([N;D1])c[cH1][cH1]1,Nc1c[cH][cH]cc1N,Valid
+294,3,phosphorus_phosphorus_bond,P~P,P~P,Valid
+295,10,acyl_pyrazole,"[C;!$(C-N)](=O)n1n[c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))]1",O=Cn1cccn1,Valid
+296,12,acyl_123_triazole,"[#7;R1]1=,:[#7;R1]-,:[#7;R1](-C(=O))-,:[#6]=,:[#6]1",O=CN1C=CN=N1,Valid
+297,7,alpha_dicarbonyl,C(=O)!@C(=O),O=C~C=O,Valid
+298,14,trifluoroacetate_ester,C(F)(F)(F)C(=O)O,OC(=O)C(F)(F)F,Valid
+299,2,sulf_D2_nitrogen,[S;D2](-[N;!$(N(=C));!$(N(-S(=O)(=O)));!$(N(-C(=O)))]),NS,Valid
+300,18,triflate,OS(=O)(=O)(C(F)(F)(F)),OS(=O)(=O)C(F)(F)F,Valid
+301,15,rhodanine,C(=C)1SC(=S)NC(=O)1,C=C1SC(=S)NC1=O,Valid
+302,5,NO_phosphonate,P(=O)ON,NOP=O,Valid
+303,3,azo_filter3,[N;!R]-[N;!R]-[N;!R],NNN,Valid
+304,30,disulfonyliminoquinone,S(=O)(=O)N=C1C=CC(=NS(=O)(=O))C=C1,O=S(=O)N=C1C=CC(=NS(=O)=O)C=C1,Valid
+305,28,perchloro_cp,C1(Cl)(Cl)C(Cl)C(Cl)=C(Cl)C1(Cl),ClC1C(Cl)=C(Cl)C(Cl)C1(Cl)Cl,Valid
+306,20,meldrums_acid_deriv,O=C1OC(C)(C)OC(C1)=O,CC1(C)OC(=O)CC(=O)O1,Valid
+307,2,sulf_D2_oxygen_D2,[S;D2][O;D2],OS,Valid
+308,3,azo_filter2,[N;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!r3;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!$(N-S(=O)(=O));!$(N-C=O)],NNN,Valid
+309,2,hydrazine,[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))]-[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))],NN,Valid
+310,10,isonitrile,[N+]#[C-],[C-]#[NH+],Valid
+311,14,gte_3_COOH,C(=O)[O;D1].C(=O)[O;D1].C(=O)[O;D1],OC=O.OC=O.OC=O,Valid
+312,3,phosphorus_sulfur_bond,P~S,P~S,Valid
+313,9,polyene,C=[C;!R][C;!R]=[C;!R][C;!R]=[C;!R],C=CC=CC=C,Valid
+314,4,azo_amino,[N]=[N;!R]-[N],N=NN,Valid
+315,7,nitrone,[C;!R]=[N+][O;D1],C=[N+]O,Valid
+316,1,sulfonium,[S+;X3;$(S-C);!$(S-[O;D1])],S,Valid
+317,3,polysulfide,[S;D2]-[S;D2]-[S;D2],SSS,Valid
+318,6,acrylate,[CH2]=[C;!$(C-N);!$(C-O)]C(=O),C=CC=O,Valid
+319,15,four_nitriles,C#N.C#N.C#N.C#N,C#N.C#N.C#N.C#N,Valid
+320,3,phosphorane,C=P,C=P,Valid
+321,20,gte_7_aliphatic_OH,C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1],CO.CO.CO.CO.CO.CO.CO,Valid
+322,9,gte_2_free_phos,P([O;D1])=O.P([O;D1])=O,OP=O.OP=O,Valid
+323,22,benzidine_like,c([N;!+])1ccc(c2ccc([N;!+])cc2)cc1,Nc1ccc(c2ccc(N)cc2)cc1,Valid
+324,9,hydrazothiourea,[N;!R]=NC(=S)N,NC(=S)N=N,Valid
+325,4,nitrosamine,N-[N;X2](=O),NN=O,Valid
+326,10,gte_10_carbon_sb_chain,[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R],CCCCCCCCCC,Valid
+327,10,betalactam,C1(=O)~[#6]~[#6]N1,O=C1NC~C~1,Valid
+328,3,peroxide,[#8]~[#8],O~O,Valid
+329,18,paraquat_like,[#6]1[#6][#6]([#6]2[#6][#6][#7;+][#6][#6]2)[#6][#6][#7;+]1,C1CC(C2CCNCC2)CCN1,Valid
+330,5,azo_aryl,c[N;!R;!+]=[N;!R;!+]-c,cN=Nc,Valid
+331,2,disulfide_acyclic,[S;!R;X2]-[S;!R;X2],SS,Valid
+332,5,gte_3_iodine,[#53].[#53].[#53],I.I.I,Valid
+333,17,porphyrin,"[#6;r16,r17,r18]~[#6]1~[#6]~[#6]~[#6](~[#6])~[#7]1",C~C1N~C(~C)~C~C~1,Valid
+334,7,thio_xanthate,[S;!R]-[C;!R](=[S;!R])(-[S;!R]),S=C(S)S,Valid
+335,13,double_trouble_warhead,NC(C[S;D1])C([N;H1]([O;D1]))=O,NC(CS)C(=O)NO,Valid
+336,13,Hzone_phenol_A,c1ccc(c(c1)[#8!H0])[#6]=[#7][#7],NN=Cc1ccccc1O,Valid
+337,3,Azo_A,[N!R]=N,N=N,Valid
+338,14,Mannich_A,N[CX4]c1c([OH1])cccc1,NCc1ccccc1[OH],Valid
+339,15,Ene_rhod_A,N1C(=S)SC(=C)C1=O,C=C1SC(=S)NC1=O,Valid
+340,18,Hzone_phenol_B,c1(ccc(cc1)C=N[#7])[OH1],NN=Cc1ccc([OH])cc1,Valid
+341,20,Imine_one_isatin,[OX1]=C2C(=;!@N[#7])c3c(cccc3)N2,NN=C1C(=O)Nc2ccccc21,Valid
+342,18,Anil_di_alk_B,c1c(ccc(c1)[#6]=[#6])[#7]([CX4])[CX4],CN(C)c1ccc(C=C)cc1,Valid
+343,16,Catechol_A,c1ccc(c(c1)[OH1])[OH1],[OH]c1ccccc1[OH],Valid
+344,21,Ene_five_one_A,c2ccc1C(=[OX1])C(=C)C(=[OX1])c1c2,C=C1C(=O)c2ccccc2C1=O,Valid
+345,12,Ene_five_het_B,C1(=C)C(N=CS1)=O,C=C1SC=NC1=O,Valid
+346,15,Ene_five_het_D,C1(=C)C(=[OX1])NNC1=[OX1],C=C1C(=O)NNC1=O,Valid
+347,27,Ene_five_het_F,c1(ccccc1)[C!H0]=!@C2C(=[OX1])c5c(cccc5)S2,O=C1C(=Cc2ccccc2)Sc2ccccc21,Valid
+348,20,Ene_one_ester,[#6][#6](=[#8])[#6!H0]=[#6]([#7!H0][#6])[#6](=[#8])[#8][#6],CNC(=CC(C)=O)C(=O)OC,Valid
+349,18,Ene_one_D,c([OH1])c-C(=[OX1])[C!H0]=C([#6])[#6],CC(C)=CC(=O)cc[OH],Valid
+350,19,Ene_cyano_A,[#6](C#[#7])(C#[#7])=Cc1ccccc1,N#CC(=Cc1ccccc1)C#N,Valid
+351,21,Hzone_pyrrol,n1(C)[cH1][cH1][cH1]c1C=NN,Cn1[cH][cH][cH]c1C=NN,Valid
+352,45,Hzone_acyl_naphthol,[cH]1[cH][cH][cH]c2c1[cH]c(C(=[OX1])[N!H0]N=C)c([OH1])[cH]2,C=NNC(=O)c1[cH]c2[cH][cH][cH][cH]c2[cH]c1[OH],Valid
+353,19,Keto_keto_beta_A,c1ccc2C(=[OX1])[CX4]C(=[OX1])c2c1,O=C1CC(=O)c2ccccc21,Valid
+354,22,Cyano_ene_amine_A,C(C#[NX1])(C#[NX1])C([NH2])=CC#[NX1],N#CC=C([NH2])C(C#N)C#N,Valid
+355,20,Cyano_imine_B,C(C#[NX1])(C#[NX1])=N[N!H0]c1ccccc1,N#CC(C#N)=NNc1ccccc1,Valid
+356,20,Anil_alk_ene,c1ccc4c(c1)NCC9C4C=CC9,C1C=CC2C1CNc1ccccc12,Valid
+357,21,Amino_acridine_A,c1cccc5c1c(c8c(n5)cccc8)[#7],Nc1c2ccccc2nc2ccccc12,Valid
+358,13,Thiophene_hydroxy,"[#16]1-,:[#6]=,:[#6]-,:[#6](=,:[#6]1)[OH1]",[OH]C1=CSC=C1,Valid
+359,25,Sulfonamide_B,c1c(ccc(c1)[NH]S(=[OX1])=[OX1])[OH1],O=S(=O)[NH]c1ccc([OH])cc1,Valid
+360,7,Thio_ketone,"[#6]-,:[CX3](=[SX1])-,:[#6]",CC(C)=S,Valid
+361,13,Rhod_sat_A,"[#7]1-,:[#6](=[#16])-,:[#16]-,:[#6X4]-,:[#6]1=[#8]",O=C1CSC(=S)N1,Valid
+362,20,Imine_one_sixes,C1(C(=[OX1])NC(=[OX1])NC1(=[OX1]))=N,N=C1C(=O)NC(=O)NC1=O,Valid
+363,22,Naphth_amino_A,"c1ccc4c5c(cccc15)[#7]=,:[#6]-,:[#7]4",C1=Nc2cccc3cccc(c23)N1,Valid
+364,21,Naphth_amino_B,c1ccc4c5c(cccc15)[N!H0][CX4][N!H0]4,C1Nc2cccc3cccc(c23)N1,Valid
+365,21,Anthranil_acid_A,c1(C(=[OX1])[OH1])c([N!H0]N=C)cccc1,C=NNc1ccccc1C(=O)[OH],Valid
+366,34,Dhp_bis_amino_CN,[NH2]C1=C(C#[NX1])[C!H0](-cc)C(C#[NX1])=C([NH2])S1,ccC1C(C#N)=C([NH2])SC([NH2])=C1C#N,Valid
+367,46,Anthranil_acid_E,C1(=[OX1])C(=[CH][NH]c2c(C(=[OX1])[OH1])cccc2)N=C(c3ccccc3)O1,O=C1OC(c2ccccc2)=NC1=[CH][NH]c1ccccc1C(=O)[OH],Valid
+368,31,Anthranil_acid_F,c1([OH1])ccc([N!H0]C(=[OX1])cc)c(c1)C(=[OX1])[OH1],ccC(=O)Nc1ccc([OH])cc1C(=O)[OH],Valid
+369,31,Anthranil_acid_H,"c1ccc4c(c1C(=[OX1])[OH1])[#7!H0]-,:[#6](=,:[#6]4cc)cc",ccC1=C(cc)c2cccc(C(=O)[OH])c2N1,Valid
+370,51,Anthranil_acid_I,c1(oc([#6])[cH][cH]1)C(=[OX1])[N!H0]c1[cH][cH][cH][cH]c1(C(=[OX1])[OH1]),Cc1[cH][cH]c(C(=O)Nc2[cH][cH][cH][cH]c2C(=O)[OH])o1,Valid
+371,25,Anthranil_acid_J,[N!H0](cc)c5c(C(=[OX1])[OH1])ccc(n5)-cc,ccNc1nc(-cc)ccc1C(=O)[OH],Valid
+372,36,Anthranil_amide_A,c1ccccc1C(=[OX1])[N!H0]c2ccccc2C(=[OX1])[N!H0][N!H0]c3nccs3,O=C(Nc1ccccc1C(=O)NNc1nccs1)c1ccccc1,Valid
+373,14,Azulene,c1ccc4c(cc1)ccc4,c1ccc2cccc2cc1,Valid
+374,27,Anil_alk_indane,c1(ccc4c(C6Cc8c(C6N4)cccc8)c1)[CX4],Cc1ccc2c(c1)C1Cc3ccccc3C1N2,Valid
+375,72,Anil_di_alk_M,[cH]1c([cH]nc7c1[cH][cH][cH][cH]7)[CH2]N2c3c([CH2][CH2]2)[cH][cH][cH][cH]3,[cH]1[cH][cH]c2c([cH]1)[CH2][CH2]N2[CH2]c1[cH]nc2[cH][cH][cH][cH]c2[cH]1,Valid
+376,39,Anil_di_alk_N,c12[cH][cH][cH][cH]c1[C!H0]=[C!H0]C3C(C#[NX1])[CH2][C!H0]N23,N#CC1[CH2]CN2C1C=Cc1[cH][cH][cH][cH]c12,Valid
+377,24,Anil_NH_alk_C,[C!H0][N!H0]c1[cH][cH][cH][cH]c1[N!H0][C!H0],CNc1[cH][cH][cH][cH]c1NC,Valid
+378,27,Anil_NH_no_alk_A,n1[cH]c([NH2])[cH][cH]c1([N!H0]cc),ccNc1[cH][cH]c([NH2])[cH]n1,Valid
+379,40,Anil_OH_alk_A,c1ccccc1[CH2][N!H0]c2[cH][cH]c([OH1])[cH][cH]2,[OH]c1[cH][cH]c(N[CH2]c2ccccc2)[cH][cH]1,Valid
+380,32,Anil_OH_no_alk_A,[NH2]c1c([OH1])cc(S(=[OX1])(=[OX1])[OH1])cc1,[NH2]c1ccc(S(=O)(=O)[OH])cc1[OH],Valid
+381,45,Anil_OH_no_alk_B,c1([NH2])c([OH1])c(C=[OX1])[cH]c2[cH][cH][cH][cH]c12,[NH2]c1c([OH])c(C=O)[cH]c2[cH][cH][cH][cH]c12,Valid
+382,38,Anil_OC_no_alk_B,c1ccc4c(c1Oc8[cH][cH]c([cH][cH]8)[N!H0])cccc4,Nc1[cH][cH]c(Oc2cccc3ccccc23)[cH][cH]1,Valid
+383,21,Anil_OC_no_alk_C,[NH2]c1ncccc1O[CH2]cc,cc[CH2]Oc1cccnc1[NH2],Valid
+384,39,Anil_no_alk_A,"[NH2]c1c(N=[#6]2-,:[#6!H0]=,:[#6]~[#6]~[#6]=,:[#6]2)[cH][cH][cH][cH]1",[NH2]c1[cH][cH][cH][cH]c1N=C1C=C~C~C=C1,Valid
+385,27,Amino_acridine_B,c1cccc5c1cc8c(n5)nc2c(c8[#7])cccc2,Nc1c2ccccc2nc2nc3ccccc3cc12,Valid
+386,31,Hzone_anil,c1([cH][cH]c([NH2])[cH][cH]1)C=N[N!H0],NN=Cc1[cH][cH]c([NH2])[cH][cH]1,Valid
+387,34,Hzone_anthran_Z,c1cccc5c1cc8c(c5C=N[N!H0]c2ccccc2)cccc8,C(=NNc1ccccc1)c1c2ccccc2cc2ccccc12,Valid
+388,52,Hzone_acyl_misc_B,n1[cH][cH][cH][cH]c1C(=[OX1])[N!H0]N=[C!H0]c2c(O[CH2]C(=[OX1])[OH1])cccc2,O=C([OH])[CH2]Oc1ccccc1C=NNC(=O)c1[cH][cH][cH][cH]n1,Valid
+389,25,Het_5_A,N1(c2ccccc2)N=C(C=[OX1])[CX4]C1=[OX1],O=CC1=NN(c2ccccc2)C(=O)C1,Valid
+390,30,Het_5_B,N1(c2ccccc2)N=C([N!H0]C=[OX1])[CH2]C1=[OX1],O=CNC1=NN(c2ccccc2)C(=O)[CH2]1,Valid
+391,18,Het_6_imidate_A,"N=[#6]1-,:[#7!H0]-,:[#6]([N!H0])=,:[#6]([N!H0])-,:[#7]=,:[#7]1",NC1=C(N)N=NC(=N)N1,Valid
+392,46,Het_6_imidate_B,[N!H0](c1[cH][cH][cH][cH]c1[OH1])C2N=NC(=[#7])OC([NH2])=2,N=C1N=NC(Nc2[cH][cH][cH][cH]c2[OH])=C([NH2])O1,Valid
+393,18,Het_6_pyridone_OH,[OH1]c2nc([OH1])ccc2,[OH]c1cccc([OH])n1,Valid
+394,22,Het_6_hydropyridone,C1([N!H0])=N[C!H0](cc)[CH2]C(=[OX1])[N!H0]1,ccC1[CH2]C(=O)NC(N)=N1,Valid
+395,34,Het_55_A,cc-n1nc2[CH2][SX2][CH2]c2c1[N!H0]C(=[OX1])[C!H0]=[C!H0],cc-n1nc2c(c1NC(=O)C=C)[CH2]S[CH2]2,Valid
+396,18,Het_55_B,c1cOC2[CH2]C(=[OX1])OC12,O=C1[CH2]C2OccC2O1,Valid
+397,46,Het_65_E,S1C(=C(C4=C1[N!H0]C(C(=[C!H0]4)C(=[OX1])[OH1])=[OX1])[NH2])C(=[OX1])[N!H0],NC(=O)C1=C([NH2])C2=C(NC(=O)C(C(=O)[OH])=C2)S1,Valid
+398,39,Het_65_G,"[CH2]1C(=[OX1])[#7]2-,:[#7]=,:[#6]([NH2])-,:[#6]([NH2])=,:[#6]2N=C1[#6]",CC1=NC2=C([NH2])C([NH2])=NN2C(=O)[CH2]1,Valid
+399,32,Het_65_H,"[#6]1(=,:[#6]2-,:[#7](-,:[#6](-,:[#6]=,:[#6]-,:[#7]2)=[OX1])-,:[#7]=,:[#6]1[#6]3-,:[#7]-,:[#6]=,:[#6]-,:[#6]=,:3)C#[NX1]",N#CC1=C2NC=CC(=O)N2N=C1C1=CC=CN1,Valid
+400,34,Het_65_I,c1(C(~[#8])~[#8])ccn2c(c1)cc(-cc)c2C(=[OX1])-cc,ccC(=O)c1c(-cc)cc2cc(C(~O)~O)ccn12,Valid
+401,17,Het_65_K,N1=NNN=C2C=CC=C12,C1=CC2=NNN=NC2=C1,Valid
+402,29,Het_65_L,"c12[cH]sc(C=[OX1])c2-,:[#6](=[OX1])-,:[#7]-,:[#7]=,:[#6]1[NH2]",[NH2]C1=NNC(=O)c2c1[cH]sc2C=O,Valid
+403,21,Het_65_Da,N1=C([#6])C2=CC=CC2=C([#6])N1,CC1=NNC(C)=C2C=CC=C12,Valid
+404,29,Het_65_Db,n1ccccc1C2=C(N[#6])N1C(=N2)C=CC=C1,CNC1=C(c2ccccn2)N=C2C=CC=CN21,Valid
+405,48,Het_65_imidazole,"[#6]1(=,:[#7]c3[cH][cH][cH][cH]c3n1[#6])[N!H0]C(=[OX1])[N!H0]c2[cH]ccc[cH]2",Cn1c2[cH][cH][cH][cH]c2N=C1NC(=O)Nc1[cH]ccc[cH]1,Valid
+406,48,Het_65_mannich,[cH]1[cH]c2O[CH2]Oc2c([cH]1)[CH2]N2[CH2][CH2]cc2,c1cN([CH2]c2[cH][cH][cH]c3c2O[CH2]O3)[CH2][CH2]1,Valid
+407,22,Het_66_A,c1ccc7c(c1)nnc(n7)[CH2]C=[OX1],O=C[CH2]c1nnc2ccccc2n1,Valid
+408,38,Het_66_D,c1ccc7c(c1)nc(c(n7)[CH2]C(=[OX1])cc)[CH2]C(=[OX1])cc,ccC(=O)[CH2]c1nc2ccccc2nc1[CH2]C(=O)cc,Valid
+409,34,Het_66_E,c1ccc4c(c1)nc(c(n4)c2ccccc2)c7c(cccc7)[OH1],[OH]c1ccccc1c1nc2ccccc2nc1c1ccccc1,Valid
+410,45,Het_76_A,s1[cH][cH][cH]c1C2[N!H0]N=C(c4ccncc4)c3c(cccc3)N=2,c1ccc2c(c1)N=C(c1[cH][cH][cH]s1)NN=C2c1ccncc1,Valid
+411,19,Het_465_misc,c1c4CCc4cc2OCOc12,C1Oc2cc3c(cc2O1)CC3,Valid
+412,33,Het_565_A,c1n([#6])c2c3ncnc3c([OH1])[cH]c2c1C=[OX1],Cn1cc(C=O)c2[cH]c([OH])c3ncnc3c21,Valid
+413,22,Het_666_A,"[#7]1-,:c2c(-,:[#6](=N)c6ccccc16)cccc2",N=C1c2ccccc2Nc2ccccc21,Valid
+414,28,Het_6666_A,c1ccc4c(c1)nc8c(n4)ccc5c8cccc5,c1ccc2c(c1)ccc1nc3ccccc3nc12,Valid
+415,18,Het_thio_5_B,C1(C=[OX1])(cc)[SX2]C=N[NH]1,ccC1(C=O)[NH]N=CS1,Valid
+416,14,Het_thio_5_imine_A,[#7]=C1SC(=[#7])N=C1,N=C1C=NC(=N)S1,Valid
+417,20,Het_thio_5_imine_C,S1C(=N[N!H0])SC(=N-cc)C1=N-cc,ccN=C1SC(=NN)SC1=Ncc,Valid
+418,13,Het_thio_6_ene,c1cN=CC(=CN[#6])S1,CNC=C1C=NccS1,Valid
+419,26,Het_thio_65_B,"[N!H0][#6]3=,:[#7]-,:[#6](=,:[#7]-,:[#6]7=,:[#7]-,:[#7]=,:[#6](-,:[#7]37)S[#6])[N!H0][#6]",CNC1=NC2=NN=C(SC)N2C(N)=N1,Valid
+420,42,Het_thio_66_A,c1ccc2[CH2][CH2]N=C(c2c1)[SX2][CH2]C(=[OX1])c2ccccc2,O=C([CH2]SC1=N[CH2][CH2]c2ccccc21)c1ccccc1,Valid
+421,18,Het_thio_66_one,"c1cccc2c1-,:[#16]-,:[#6](C=[OX1])=,:[#6]-,:[#7]2",O=CC1=CNc2ccccc2S1,Valid
+422,41,Het_thio_656a,n1nc(S[CH2]C=[OX1])nc2c1c3c(n2[CH2][CH]=[CH2])cccc3,C=[CH][CH2]n1c2ccccc2c2nnc(S[CH2]C=O)nc21,Valid
+423,48,Het_thio_656b,CC(=[OX1])[CH2][SX2]c1nc2[nH]c3[cH][cH][cH][cH]c3c2nn1,CC(=O)[CH2]Sc1nnc2c(n1)[nH]c1[cH][cH][cH][cH]c12,Valid
+424,52,Het_thio_676_B,[CH2]1Sc2[cH][cH][cH][cH]c2C(Occ)c3[cH][cH][cH][cH]c13,ccOC1c2[cH][cH][cH][cH]c2[CH2]Sc2[cH][cH][cH][cH]c21,Valid
+425,10,Het_thio_N_5A,N=C1N=CNS1,N=C1N=CNS1,Valid
+426,22,Het_thio_N_5D,"[#7]1=,:[#7]-,:[#16]-,:[#6]=,:[#6]1-[#6]2-,:[#8]-,:[#7]=,:[#6](-cc)-,:[#7]=,:2",ccC1=NOC(C2=CSN=N2)=N1,Valid
+427,16,Het_thio_N_65A,c1cC2=C(SNC2=S)CN1,S=C1NSC2=C1ccNC2,Valid
+428,19,Het_thio_urea_ene,[OX1]=CC1=NN(cc)C(=[C!H0]cc)S1,ccC=C1SC(C=O)=NN1cc,Valid
+429,44,Het_pyraz_misc,C(F)(F)C(=[OX1])[N!H0]c1[cH]n([CH2][CH2]O[CH2]-cc)n[cH]1,cc[CH2]O[CH2][CH2]n1[cH]c(NC(=O)C(F)F)[cH]n1,Valid
+430,24,Styrene_A,C1Cc3ccccc3C(c5c1cccc5)=CC,CC=C1c2ccccc2CCc2ccccc21,Valid
+431,26,Styrene_C,"c1ccc4c(c1)C([#6]8=,:[#6](SC4)-,:[#16]-,:[#6]=,:[#6]8)=C",C=C1C2=C(SCc3ccccc31)SC=C2,Valid
+432,29,Styrene_anil_A,c1ccc7c(c1)C(c2c7ccc(c2)[NH2])=[C!H0][#6],CC=C1c2ccccc2c2ccc([NH2])cc21,Valid
+433,30,Styrene_imidazole_A,C(=[C!H0][CH2]n1[cH]n[cH][cH]1)(-cc)-cc,ccC(=C[CH2]n1[cH][cH]n[cH]1)cc,Valid
+434,33,Ene_cyano_B,[NH2]c1nc2C(C#[NX1])=CC(=C)c2cc1C#[NX1],C=C1C=C(C#N)c2nc([NH2])c(C#N)cc21,Valid
+435,15,Ene_cyano_C,C=C(C#[NX1])C(=[NH])NN,C=C(C#N)C(=N)NN,Valid
+436,15,Ene_cyano_D,C(C#[NX1])(C#[NX1])=C(S)S,N#CC(C#N)=C(S)S,Valid
+437,12,Ene_cyano_E,[OX1]=C[C!H0]=C(C#[NX1])[#6],CC(=CC=O)C#N,Valid
+438,65,Ene_cyano_F,[OH1]C(=[OX1])c1c([OH1])[cH]c([cH][cH]1)-c2[cH][cH]c(o2)[C!H0]=C(C#[NX1])-c3nccn3,N#CC(=Cc1[cH][cH]c(-c2[cH][cH]c(C(=O)[OH])c([OH])[cH]2)o1)c1nccn1,Valid
+439,25,Ene_cyano_G,"[#7]1([#6])-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1[C!H0]=C(C#[NX1])c2nccs2",CN1C=CC=C1C=C(C#N)c1nccs1,Valid
+440,12,Ene_five_het_H,N1=CC(C(N1)=S)=C,C=C1C=NNC1=S,Valid
+441,23,Ene_five_het_J,"S=[#6]1-,:[#7!H0]-,:[#6]=,:[#6]-,:[#6]2=,:[#6]1C(=[OX1])OC2=[C!H0]",C=C1OC(=O)C2=C1C=CNC2=S,Valid
+442,24,Ene_five_het_L,[OX1]=C1C(=!@[C!H0]c3ccnc3)c2c(cccc2)N1,O=C1Nc2ccccc2C1=Cc1ccnc1,Valid
+443,47,Ene_six_het_B,"c2ccccc2C(=[OX1])[C!H0]=[#6]1-,:[#6](=[OX1])-,:[#7H]-,:[#6](=[OX1])-,:[#6](=[CH]c3ccccc3)-,:[#7!H0]1",O=C1[NH]C(=O)C(=[CH]c2ccccc2)NC1=CC(=O)c1ccccc1,Valid
+444,16,Ene_six_het_C,[OX1]=C1cc[CH2]NC1=[C!H0],C=C1N[CH2]ccC1=O,Valid
+445,17,Ene_rhod_E,S1C(=[OX1])NC(=[SX1])C1=[C!H0]cc,ccC=C1SC(=O)NC1=S,Valid
+446,15,Ene_misc_A,C1([#8])OC([#6])([#8])C=C1,CC1(O)C=CC(O)O1,Valid
+447,41,Ene_misc_B,cc[CH2][C!H0](C=[OX1])N1C(=[OX1])[C!H0]2[CH2]C=C[CH2][C!H0]2C1(=[OX1]),cc[CH2]C(C=O)N1C(=O)C2[CH2]C=C[CH2]C2C1=O,Valid
+448,19,Dhp_amidine_A,[N!H0]1N=C([N!H0])SC(-cc)=C1-cc,ccC1=C(cc)SC(N)=NN1,Valid
+449,31,Dhp_amino_CN_C,"[NH2][#6]1=,:[#6](C#[NX1])-,:[#6!H0](cc)-,:[#6](C#[NX1])=,:[#6](cc)-,:[#8]1",ccC1C(C#N)=C([NH2])OC(cc)=C1C#N,Valid
+450,28,Dhp_amino_CN_D,[NH2]C1=C(C#[NX1])[C!H0](cc)c2c(ccs2)O1,ccC1C(C#N)=C([NH2])Oc2ccsc21,Valid
+451,21,Dhp_amino_CN_H,[NH2]C1=C(C#[NX1])[C!H0](-cc)S[CX4]S1,ccC1SCSC([NH2])=C1C#N,Valid
+452,39,Cyano_amino_het_A,c1(c(nc4c(c1C#[NX1])c(c(cc4)C#[NX1])[NH2])[NH2])C#[NX1],N#Cc1ccc2nc([NH2])c(C#N)c(C#N)c2c1[NH2],Valid
+453,48,Cyano_amino_het_B,n1c([SX2]c3c([NH2])cccc3)c(C#[NX1])c(-c2ccccc2)c(C#[NX1])c1([NH2]),N#Cc1c([NH2])nc(Sc2ccccc2[NH2])c(C#N)c1-c1ccccc1,Valid
+454,19,Cyano_cyano_B,C1(C#[NX1])(C#[NX1])[C!H0](C(=[OX1])C)[C!H0]1,CC(=O)C1CC1(C#N)C#N,Valid
+455,27,Cyano_ene_amine_B,C=CC(C#[NX1])(C#[NX1])C(C#[NX1])=C[NH2],C=CC(C#N)(C#N)C(=C[NH2])C#N,Valid
+456,24,Cyano_ene_amine_C,ccC(=[OX1])[N!H0]C(=[OX1])C(C#[NX1])=[C!H0][N!H0]cc,ccNC=C(C#N)C(=O)NC(=O)cc,Valid
+457,16,Cyano_imine_C,[OX1]=S(=[OX1])C(C#[NX1])=N[N!H0],NN=C(C#N)S(=O)=O,Valid
+458,14,Cyano_imine_D,[OX1]=C1C(C#[NX1])=NNCC1,N#CC1=NNCCC1=O,Valid
+459,19,Cyano_pyridone_D,"[OX1]=[#6]1-,:[#6](=,:[#6]-,:[#6](-,:[#7]-,:[#7]1)C=[OX1])C#[NX1]",N#CC1=CC(C=O)NNC1=O,Valid
+460,22,Cyano_misc_A,c1(c2ccccc2nnc1)C(cc)C#[NX1],ccC(C#N)c1cnnc2ccccc12,Valid
+461,23,Thio_amide_B,[CX4][N!H0]C(cc)=[C!H0]C(=S)[N!H0]c1ccccc1,CNC(=CC(=S)Nc1ccccc1)cc,Valid
+462,25,Thio_amide_C,[C!H0](c1ccccc1)(c2ccccc2)C(=S)[N!H0],NC(=S)C(c1ccccc1)c1ccccc1,Valid
+463,15,Thio_amide_D,[C!H0]N([C!H0])[#6]:[#6][N!H0]C(=S)[C!H0],CC(=S)NC:CN(C)C,Valid
+464,15,Thio_ester_A,C1=C(SC(C=C1)=S)[#7],NC1=CC=CC(=S)S1,Valid
+465,18,Thio_ester_C,"[#7]1-,:[#6](=[OX1])=,:[#6!H0]-,:[#6]([#6])-,:[#16]-,:[#6]1(=S)",CC1C=C(=O)NC(=S)S1,Valid
+466,29,Thio_est_cyano_A,C1=CN(C(c5ccccc15)(C#[NX1])C(=S)S)C=[OX1],N#CC1(C(S)=S)c2ccccc2C=CN1C=O,Valid
+467,33,Thio_imide_A,c2ccccc2N1C(=[OX1])C(Sc3ccccc3)=[C!H0]C1=[OX1],O=C1C=C(Sc2ccccc2)C(=O)N1c1ccccc1,Valid
+468,24,Thio_urea_D,c1(ccccc1)[N!H0]C(=[SX1])N[N!H0]c2ccccc2,S=C(NNc1ccccc1)Nc1ccccc1,Valid
+469,28,Thio_urea_E,c1c([N!H0]C(=[S1])[N!H0][CH2]c2ncccc2)cccc1,S=C(N[CH2]c1ccccn1)Nc1ccccc1,Valid
+470,10,Thio_urea_F,C1[N!H0][N!H0]C(=[SX1])N[N!H0]1,S=C1NNCNN1,Valid
+471,22,Thio_urea_G,"c1ccccc1[N!H0]C(=[SX1])N[N!H0][#6](=,:[#7R])-,:[#7R]",NC(=N)NNC(=S)Nc1ccccc1,Valid
+472,26,Thio_urea_H,"[#6]1(=S)-,:[#7]([CH2]c2occc2)-,:[#6](cc)=,:[#7]-,:[#7!H0]1",ccC1=NNC(=S)N1[CH2]c1ccco1,Valid
+473,25,Thio_urea_I,c1ccccc1[N!H0]C(=[SX1])[N!H0]N=Cc2ccnc2,S=C(NN=Cc1ccnc1)Nc1ccccc1,Valid
+474,18,Thio_urea_J,c1(ccoc1[C!H0])C=N[N!H0]C(=[SX1])[N!H0],Cc1occc1C=NNC(N)=S,Valid
+475,18,Thio_urea_K,"[#6]1(=[SX1])-,:[#7]2-,:[#6]=,:[#6]-,:[#7]=,:[#7]-,:[#6]2=,:[#7][#7!H0]1",S=C1NN=C2N=NC=CN12,Valid
+476,44,Thio_urea_N,o1[cH][cH][cH]c1[CH2][N!H0]C(=S)N([C!H0])[CH2]c2ccccc2,CN([CH2]c1ccccc1)C(=S)N[CH2]c1[cH][cH][cH]o1,Valid
+477,52,Thio_urea_O,[cH]1c([N!H0]C(=S)[N!H0][C!H0]c3oc([C!H0])[cH][cH]3)[cH]c2c(O[CH2]O2)[cH]1,Cc1[cH][cH]c(CNC(=S)Nc2[cH][cH]c3c([cH]2)O[CH2]O3)o1,Valid
+478,19,Thio_urea_P,"[OX1]=C-!@n1ccc2c1-,:[#7!H0]-,:[#6](=S)-,:[#7!H0]2",O=Cn1ccc2c1NC(=S)N2,Valid
+479,22,Thio_urea_R,c1ccccc1[N!H0]C(=S)N[N!H0][C!H0]=[C!H0]C=[OX1],O=CC=CNNC(=S)Nc1ccccc1,Valid
+480,11,Thio_carbam_ene,S1C(=S)NC=C[CX4]1,S=C1NC=CCS1,Valid
+481,22,Thio_cyano_A,[N!H0]1C(=S)[C!H0](C#[NX1])[C!H0](-cc)[C!H0]=C1(-cc),ccC1C=C(cc)NC(=S)C1C#N,Valid
+482,20,Thio_keto_het,"[#6]1=,:[#6](C=S)-,:[#7]2-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]2=,:[#6]1",S=CC1=CC=C2C=CC=CN12,Valid
+483,27,Thiophene_F,S(=[OX1])(=[OX1])[N!H0]c1sc([C!H0])c([C!H0])c1(C(=[OX1])[N!H0]),Cc1sc(NS(=O)=O)c(C(N)=O)c1C,Valid
+484,30,Thiophene_amino_D,C=CC(=[OX1])Nc1sc(C(=[OX1])O)c([C!H0])c1(C#[NX1]),Cc1c(C(O)=O)sc(NC(=O)C=C)c1C#N,Valid
+485,28,Thiophene_amino_E,"[#6]1=,:[#6]-,:[#16]-,:[#6](=,:[#6]1[NH2])[C!H0]=[C!H0][#6]2=,:[#6]-,:[#6]=,:[#6]-,:[#16]2",[NH2]C1=C(C=CC2=CC=CS2)SC=C1,Valid
+486,32,Thiophene_amino_G,cccccc-c1sc([N!H0]C(=[OX1])[#6])c(C(=[OX1])[OH1])c1,CC(=O)Nc1sc(-cccccc)cc1C(=O)[OH],Valid
+487,23,Thiophene_amino_H,[#6!H0][N!H0]c1sc([#6!H0])c([#6!H0])c1C(=[OX1])[N!H0]cc,CNc1sc(C)c(C)c1C(=O)Ncc,Valid
+488,33,Keto_phenone_C,c1(cc3c(c5ccccc15)c4c(C3=[OX1])cccc4)[OH1],O=C1c2ccccc2c2c1cc([OH])c1ccccc12,Valid
+489,35,Keto_phenone_zone_A,c1c(cccc1)C(=[OX1])[N!H0]N=C2c3c(cccc3)c4c2cccc4,O=C(NN=C1c2ccccc2c2ccccc21)c1ccccc1,Valid
+490,13,Keto_keto_beta_B,[CX4]1C(=[OX1])NNC(=[OX1])1,O=C1CC(=O)NN1,Valid
+491,20,Keto_keto_beta_C,c1ccc7c(c1)C(C(=C7[#8!H0])[#6])=[OX1],CC1=C(O)c2ccccc2C1=O,Valid
+492,10,Keto_keto_beta_D,[OX1]=CC=[C!H0][OH1],O=CC=C[OH],Valid
+493,27,Keto_keto_beta_E,[OX1]=C[C!H0]=C([OH1])C([OH1])=[C!H0]C(=[OX1])[#6],CC(=O)C=C([OH])C([OH])=CC=O,Valid
+494,20,Keto_keto_gamma,[OX1]=C2[CX4]CC(=[OX1])c7c2cccc7,O=C1CCC(=O)c2ccccc21,Valid
+495,20,Anil_di_alk_K,c1([NH2])ccc(N([CX3])[CX3])cc1,CN(C)c1ccc([NH2])cc1,Valid
+496,50,Anil_di_alk_L,c1cc3c(cc1)N([CH2][CH2]N4C(c6c(C4=[OX1])cccc6)=[OX1])[CH2][CH2]3,O=C1c2ccccc2C(=O)N1[CH2][CH2]N1[CH2][CH2]c2ccccc21,Valid
+497,42,Anil_alk_bim,[cH]1[cH]c([N!H0][CH2]c2ccccc2)[cH]c2c1n([#6])[cH]n2,Cn1[cH]nc2[cH]c(N[CH2]c3ccccc3)[cH][cH]c21,Valid
+498,33,Anil_OC_no_alk_A,[NH2]c4[cH]nc(Oc5ccccc5)[cH][cH]4,[NH2]c1[cH][cH]c(Oc2ccccc2)n[cH]1,Valid
+499,13,Ene_one_B,C([#16])([#7])=[C!H0]C=[C!H0]C=[OX1],NC(S)=CC=CC=O,Valid
+500,22,Ene_one_C,C1(=[OX1])C(C(C#[NX1])=[C!H0][#7])C([#7])C=C1,NC=C(C#N)C1C(N)C=CC1=O,Valid
+501,21,Ene_one_one_A,[OX1]=CC1=C(SC(=[#6!H0][#6])S1)C=[OX1],CC=C1SC(C=O)=C(C=O)S1,Valid
+502,30,Ene_one_one_B,C1(C(=[OX1])[CH2]C[CH2]C1(=[OX1]))=C([N!H0])C=[OX1],NC(C=O)=C1C(=O)[CH2]C[CH2]C1=O,Valid
+503,11,Ene_one_yne_A,C#CC(=[OX1])C#C,C#CC(=O)C#C,Valid
+504,20,Imine_ene_one_A,C1(C=Nc4c(N1)cccc4)=[C!H0]C=[OX1],O=CC=C1C=Nc2ccccc2N1,Valid
+505,20,Imine_ene_one_B,c1cC(=[OX1])C=C1N=[C!H0]N([CX4])[CX4],CN(C)C=NC1=CC(=O)cc1,Valid
+506,16,Imine_imine_A,c1ccc4c(c1)[#6]([#6]=[#7]4)=[#7!R],N=C1C=Nc2ccccc21,Valid
+507,11,Imine_imine_B,cc[C!H0]=[C!H0][C!H0]=NN=C,ccC=CC=NN=C,Valid
+508,17,Imine_one_fives_B,[N!R]=C2C(=[OX1])c5c(cccc5)S2,N=C1Sc2ccccc2C1=O,Valid
+509,15,Imine_phenol_A,[#6]=[N!R]c3c([OH1])cccc3,C=Nc1ccccc1[OH],Valid
+510,22,Pyrrole_D,"[#7]1(C)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1[CH2][N!H0]C(=[SX1])[N!H0]",CN1C=CC=C1[CH2]NC(N)=S,Valid
+511,24,Pyrrole_M,"[#7]1(c2ccccc2)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1C=N[OH1]",[OH]N=CC1=CC=CN1c1ccccc1,Valid
+512,34,Pyrrole_N,"[#7]1([C!H0]c2[cH][cH]c[cH][cH]2)-,:[#6]([C!H0])=,:[#6!H0]-,:[#6!H0]=,:[#6]1[C!H0]",CC1=CC=C(C)N1Cc1[cH][cH]c[cH][cH]1,Valid
+513,32,Quinone_B,"c1ccc4c(c1)[#6]7=,:[#6]8-,:[#6]([#6]4=[OX1])=,:[#6]-,:[#6]=,:[#6]-,:[#6]8=,:[#7]-,:[#8]7",O=C1C2=CC=CC3=NOC(=C23)c2ccccc21,Valid
+514,36,Quinone_C,[OX1]=C1c2ccccc2C3=C([OH1])C(=[OX1])Nc4cccc1c34,O=C1Nc2cccc3c2C(=C1[OH])c1ccccc1C3=O,Valid
+515,24,Diazox_A,O(c2ccccc2)c3cc1nonc1cc3,c1ccc(Oc2ccc3nonc3c2)cc1,Valid
+516,15,Diazox_B,Clc2cc1nonc1cc2,Clc1ccc2nonc2c1,Valid
+517,29,Diazox_E,[NH2]c1c([NH2])[cH][cH]c2nonc12,[NH2]c1[cH][cH]c2nonc2c1[NH2],Valid
+518,40,Diazox_sulfon_B,c3ccccc3N1[C!H0][C!H0]N([C!H0][C!H0]1)S(=[OX1])(=[OX1])c4c2nsnc2ccc4,O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccccc2)CC1,Valid
+519,26,Sulfonamide_D,c1c(ccc(c1)[N!H0]S(=[OX1])(=[OX1]))[N!H0]S(=[OX1])(=[OX1]),O=S(=O)Nc1ccc(NS(=O)=O)cc1,Valid
+520,15,Sulfonamide_E,cc[N!H0]S(=[OX1])(=[OX1])[N!H0]cc,ccNS(=O)(=O)Ncc,Valid
+521,25,Sulfonamide_F,"[OX1]=S(=[OX1])(cc)[N!H0][#6]1=,:[#7]-,:[#6](=,:[#6]-,:[#16]1)cc",ccC1=CSC(NS(=O)(=O)cc)=N1,Valid
+522,54,Sulfonamide_H,c1([cH][cH]c([NH2])[cH][cH]1)S(=[OX1])(=[OX1])[N!H0]c2[cH][cH][cH]nn2,[NH2]c1[cH][cH]c(S(=O)(=O)Nc2[cH][cH][cH]nn2)[cH][cH]1,Valid
+523,34,Sulfonamide_J,"[#7]1(c2c([N!H0]S(=[OX1])(=[OX1])c3sccc3)cccc2)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6!H0]1",O=S(=O)(Nc1ccccc1N1C=CC=C1)c1cccs1,Valid
+524,22,Imine_ene_A,cc[CH]=[CH][CH]=NN([CX4])[CX4],CN(C)N=[CH][CH]=[CH]cc,Valid
+525,12,Thiazol_SC_A,[#6][SX2]c1n[cH]cs1,CSc1n[cH]cs1,Valid
+526,24,Thiazole_amine_A,[N!H0]c1nc(c2cnc([NH2])s2)cs1,Nc1nc(c2cnc([NH2])s2)cs1,Valid
+527,24,Thiazole_amine_E,[OX1]=C[N!H0]c1c(-cc)nc([CH2]C#[NX1])s1,cc-c1nc([CH2]C#N)sc1NC=O,Valid
+528,26,Thiazole_amine_F,[#6!H0][#7!H0]c1nc(-C2=CN=C3N2C=CS3)cs1,CNc1nc(C2=CN=C3SC=CN23)cs1,Valid
+529,18,Thiazole_amine_G,"[#6]1=,:[#6]-,:[#16]-,:[#6](NNS(=[OX1])=[OX1])=,:[#7]1",O=S(=O)NNC1=NC=CS1,Valid
+530,46,Thiazole_amine_H,"c1ccc(C(=[OX1])[OH1])cc1[N!H0][#6]2=,:[#7]-,:[#6](=,:[#6!H0]-,:[#16]2)c3ccc([C!H0]([C!H0])[C!H0])cc3",CC(C)c1ccc(C2=CSC(Nc3cccc(C(=O)[OH])c3)=N2)cc1,Valid
+531,26,Thiazole_amine_J,"[OX1]=S(=[OX1])(cc)[N!H0][N!H0][#6]1=,:[#7]-,:[#6](=,:[#6]-,:[#16]1)cc",ccC1=CSC(NNS(=O)(=O)cc)=N1,Valid
+532,26,Thiazole_amine_K,"n1c2c(cc5c1-,:[#7]=,:[#6](-,:[#16]5)[#7])-,:[#16]-,:[#6](=,:[#7]2)[#7]",NC1=Nc2nc3c(cc2S1)SC(N)=N3,Valid
+533,25,Thiazole_amine_L,s1ccc(-c2csc([NH2])n2)[cH]1,[NH2]c1nc(-c2ccs[cH]2)cs1,Valid
+534,16,Colchicine_A,"[#6]1(-,:[#6](=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]1)[N!H0])=NC",CN=C1C=CC=CC=C1N,Valid
+535,28,Rhod_sat_C,N1(c2ccccc2)C(=NC=[OX1])S[CH2]C1=[OX1],O=CN=C1S[CH2]C(=O)N1c1ccccc1,Valid
+536,36,Rhod_sat_D,N1(c2ccccc2)C(=[OX1])S[C!H0]([CH2]C(=[OX1])[N!H0]cc)C1=[OX1],ccNC(=O)[CH2]C1SC(=O)N(c2ccccc2)C1=O,Valid
+537,38,Rhod_sat_E,N1(c2ccccc2)C(=[OX1])S[C!H0]([N!H0]c3c4ccccc4ccc3)C1=[OX1],O=C1SC(Nc2cccc3ccccc23)C(=O)N1c1ccccc1,Valid
+538,25,Rhod_sat_F,N1(c2ccccc2)C(=[OX1])S[CH2]C1=S,O=C1S[CH2]C(=S)N1c1ccccc1,Valid
+539,38,Rhod_sat_imine_A,N1(C(=[OX1])c2ccccc2)C(=Nc3ccccc3)S[CH2]C1=[OX1],O=C1[CH2]SC(=Nc2ccccc2)N1C(=O)c1ccccc1,Valid
+540,72,Imidazole_C,[C!H0]1(n2[cH]n[cH][cH]2)c3[cH]c(Br)[cH][cH]c3[CH2][CH2]c4[cH][cH][cH][cH]c14,Brc1[cH][cH]c2c([cH]1)C(n1[cH][cH]n[cH]1)c1[cH][cH][cH][cH]c1[CH2][CH2]2,Valid
+541,56,Phthalimide_misc,[cH]1c(C(=[OX1])[OH1])[cH][cH]c2C(=[OX1])N(c3c[cH]c([#8])c[cH]3)C(=[OX1])c12,Oc1c[cH]c(N2C(=O)c3[cH][cH]c(C(=O)[OH])[cH]c3C2=O)c[cH]1,Valid
+542,40,Hzide_naphth,[cH]1[cH][cH][cH]c9[cH]c([cH][cH]c19)[N!H0][N!H0]C=[OX1],O=CNNc1[cH][cH]c2[cH][cH][cH][cH]c2[cH]1,Valid
+543,20,Naphth_amino_C,"c1ccc4c5c(cccc15)-,:[#6]=,:[#7]-,:[#7!H0]4",C1=NNc2cccc3cccc1c23,Valid
+544,22,Naphth_amino_D,"c1ccc4c5c(cccc15)-,:[#7]=,:[#7]-,:[#7]4",c1cc2c3c(cccc3c1)N=NN2,Valid
+545,35,Naphth_ene_one_B,[#7]c1ccc2c3c1cccc3C(=[OX1])C=C2C(F)(F)(F),Nc1ccc2c3c(cccc13)C(=O)C=C2C(F)(F)F,Valid
+546,27,Naphth_ene_one_C,c1(ccc4c5c(cccc15)C(C=C4)=[#7])[#7],Nc1ccc2c3c(cccc13)C(=N)C=C2,Valid
+547,35,Coumarin_B,"c1([CH2][C!H0]=[CH2])cccc2-,:[#6!H0]=,:[#6](C(=[OX1])[N!H0]cc)-,:[#6](=[OX1])-,:[#8]c12",ccNC(=O)C1=Cc2cccc([CH2]C=C)c2OC1=O,Valid
+548,21,Coumarin_C,C1(C=Nc4c(O1)ccc(Cl)c4)=[OX1],O=C1C=Nc2cc(Cl)ccc2O1,Valid
+549,38,Coumarin_D,c1c2C(c3ccccc3)=[C!H0]C(=[OX1])Oc2cc(O[CH2]coc)c1,coc[CH2]Oc1ccc2c(c1)OC(=O)C=C2c1ccccc1,Valid
+550,28,Coumarin_E,"c1cc2c(o1)cc(Br)c3[#8]-,:[#6](=[OX1])-,:[#6]=,:[#6!H0]c23",O=C1C=Cc2c(c(Br)cc3occc23)O1,Valid
+551,32,Coumarin_F,"c1ccc2c(c1)[#6]=,:[#6](C(=[OX1])[N!H0]c3c(Br)con3)-,:[#6](=[OX1])-,:[#8]2",O=C(Nc1nocc1Br)C1=Cc2ccccc2OC1=O,Valid
+552,36,Coumarin_H,"c1cccc2[#6!H0]=,:[#6](C(=[OX1])[N!H0]c3scc(-cs[c!H0])n3)-,:[#6](=[OX1])-,:[#8]c12",csc-c1csc(NC(=O)C2=Cc3ccccc3OC2=O)n1,Valid
+553,29,Cyanamide_A,[#8]C(=[OX1])[CH2][SX2]C(=NC#[NX1])[N!H0]c1ccccc1,N#CN=C(Nc1ccccc1)S[CH2]C(O)=O,Valid
+554,32,Steroid_A,[OX1]=C1CCC2C3C(=[OX1])CC4CCCC4C3CCC2=C1,O=C1CCC2C3C(CCC2=C1)C1CCCC1CC3=O,Valid
+555,61,Tert_butyl_A,[CH3]C([CH3])([CH3])c1[cH]c(C([CH3])([CH3])[CH3])c(O[C!H0][#7])c[cH]1,[CH3]C([CH3])([CH3])c1[cH]cc(OCN)c(C([CH3])([CH3])[CH3])[cH]1,Valid
+556,87,Tert_butyl_B,[CH3]C([CH3])([CH3])c1c([OH1])c(C([CH3])([CH3])([CH3]))[cH]c([CH2]c2[cH][cH]c([OH1])cc2)[cH]1,[CH3]C([CH3])([CH3])c1[cH]c([CH2]c2ccc([OH])[cH][cH]2)[cH]c(C([CH3])([CH3])[CH3])c1[OH],Valid
+557,27,Hydroquin_A,c1([OH1])ccc([OH1])c(c1)C(=!@C[#7])C=[OX1],NC=C(C=O)c1cc([OH])ccc1[OH],Valid
+558,57,Misc_aminoacid_A,[CX4]c1[cH][cH]c(C(=[OX1])[N!H0][C!H0]([CH2][CH2]S[CH3])C(=[OX1])[OH1])[cH][cH]1,Cc1[cH][cH]c(C(=O)NC([CH2][CH2]S[CH3])C(=O)[OH])[cH][cH]1,Valid
+559,59,Misc_anisole_C,[N!Ho](c1[cH][cH]c(O[CH3])c(O[C!H0])[cH]1)C(=[OX1])[N!H0][CH2][CH2][CH2]N([CH3])cc,COc1[cH]c(NC(=O)N[CH2][CH2][CH2]N([CH3])cc)[cH][cH]c1O[CH3],Valid
+560,49,Misc_cyclopropane,C1([CH2][CH2]1)(C(=[OX1])[N!H0]c2ccc(O[CH2][#8])cc2)S(=[OX1])(=[OX1])-cc,ccS(=O)(=O)C1(C(=O)Nc2ccc(O[CH2]O)cc2)[CH2][CH2]1,Valid
+561,49,Misc_naphthimidazole,"c1c2c(cc5c1cccc5)-,:[#7!H0]-,:[#6](=,:[#7]2)COC(=[OX1])c8cc(cc(c8)[NH2])[NH2]",[NH2]c1cc([NH2])cc(C(=O)OCC2=Nc3cc4ccccc4cc3N2)c1,Valid
+562,40,Misc_stilbene,C1(cc)=C(cc)[CH2][C!H0](C(=[OX1])[#6])[C!H0](C(=[OX1])[OH1])[CH2]1,CC(=O)C1[CH2]C(cc)=C(cc)[CH2]C1C(=O)[OH],Valid
+563,23,Misc_trityl_A,C(cc)(cc)(cc)SccC(=[OX1])[OH1],ccC(cc)(cc)SccC(=O)[OH],Valid
+564,35,Imidazole_amino_A,n1c(c2ccccc2)c(c3ccccc3)n(N=!@[#6])c1[NH2],C=Nn1c([NH2])nc(c2ccccc2)c1c1ccccc1,Valid
+565,39,Phenol_sulfite_A,C(c1ccc([OH1])cc1)(c2ccc([OH1])cc2)OS(=[OX1])=[OX1],O=S(=O)OC(c1ccc([OH])cc1)c1ccc([OH])cc1,Valid
+566,25,Pyrazole_amino_B,"[#16]1-,:[#6]=,:[#6]-,:[#7]=,:[#6]1-[#6]6-,:[#6!H0]=,:[#7]-,:[#7!H0]-,:[#6]([NH2])=,:6",[NH2]C1=C(C2=NC=CS2)C=NN1,Valid
+567,81,Misc_imidazole,"[C!H0](c1[cH][cH]c(Cl)[cH][cH]1)(c2[cH][cH]c(Cl)[cH][cH]2)O[CH2][CH2][CH2][#6]3-,:[#7]([CH3])-,:[#6!H0]=,:[#6!H0]-,:[#7]=,:3",[CH3]N1C=CN=C1[CH2][CH2][CH2]OC(c1[cH][cH]c(Cl)[cH][cH]1)c1[cH][cH]c(Cl)[cH][cH]1,Valid
+568,22,Het_thio_N_5C,"cc[N!H0]C(=[OX1])[#6]1-,:[#7]=,:[#7]-,:[#16]-,:[#6]([N!H0]cc)=,:1",ccNC(=O)C1=C(Ncc)SN=N1,Valid
+569,31,Valproic acid derivatives,[OH1][CX3](=[OX1])[CX4H1]([CX4H2]-C~[#6])([CX4H2]-C~[#6]),C~C[CH2][CH]([CH2]C~C)C(=O)[OH],Valid
+570,5,Aziridines (HS),[#7R1]1-[#6R1]-[#6R1]-1,C1CN1,Valid
+571,5,Oxiranes (HS),[#8R1]1-[#6R1]-[#6R1]-1,C1CO1,Valid
+572,5,Thiiranes (HS),[#16X2R1]1-[#6R1]-[#6R1]-1,C1CS1,Valid
+573,6,1H-Azirines (HS),[#7R1]1-[#6R1]=[#6R1]-1,C1=CN1,Valid
+574,6,2H-Azirines (HS),[#7R1]1=[#6R1]-[#6R1]-1,C1=NC1,Valid
+575,6,Oxirenes (HS),[#8R1]1-[#6R1]=[#6R1]-1,C1=CO1,Valid
+576,6,Thiirenes (HS),[#16X2R1]1-[#6R1]=[#6R1]-1,C1=CS1,Valid
+577,5,Diaziridines (HS),[#7R1]1-[#7R1]-[#6R1]-1,C1NN1,Valid
+578,5,Dioxiranes (HS),[#8R1]1-[#8R1]-[#6R1]-1,C1OO1,Valid
+579,5,Oxaziridines (HS),[#8R1]1-[#7R1]-[#6R1]-1,C1NO1,Valid
+580,5,Thiaziridines (HS),[#16X2R1]1-[#7R1]-[#6R1]-1,C1NS1,Valid
+581,6,1H-Diazirenes (HS),[#7R1]1-[#7R1]=[#6R1]-1,C1=NN1,Valid
+582,6,3H-Diazirenes (HS),[#7R1]1=[#7R1]-[#6R1]-1,C1N=N1,Valid
+583,6,Oxazirenes  (HS),[#7R1]1=[#6R1]-[#8R1]-1,C1=NO1,Valid
+584,6,Thiazerenes  (HS),[#7R1]1=[#6R1]-[#16X2R1]-1,C1=NS1,Valid
+585,5,Triaziridines (HS),[#7R1]1-[#7R1]-[#7R1]-1,N1NN1,Valid
+586,5,Trioxiranes (HS),[#8R1]1-[#8R1]-[#8R1]-1,O1OO1,Valid
+587,5,Trithiiranes (HS),[#16X2R1]1-[#16X2R1]-[#16X2R1]1,S1SS1,Valid
+588,5,Oxadiaziridines (HS),[#8R1]1-[#7R1]-[#7R1]1,N1NO1,Valid
+589,5,Dioxaziridines (HS),[#8R1]1-[#8R1]-[#7R1]1,N1OO1,Valid
+590,5,Thiodiaziridines (HS),[#16X2R1]1-[#7R1]-[#7R1]1,N1NS1,Valid
+591,5,Dithiaziridines (HS),[#16X2R1]1-[#16X2R1]-[#7R1]1,N1SS1,Valid
+592,6,1H-Triazirene  (HS),[#7R1]1-[#7R1]=[#7R1]1,N1N=N1,Valid
+593,6,Oxadiazirenes  (HS),[#7R1]1=[#7R1]-[#8R1]1,N1=NO1,Valid
+594,6,Thiodiazirenes  (HS),[#7R1]1=[#7R1]-[#16X2R1]1,N1=NS1,Valid
+595,6,Azetidines (HS),[#7R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1CNC1,Valid
+596,6,Oxetanes (HS),[#8R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1COC1,Valid
+597,6,Thietanes (HS),[#16X2R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1CSC1,Valid
+598,7,1-Azetines (HS),[#7R1]1=[#6R1]-[#6R1]-[#6R1]-1,C1=NCC1,Valid
+599,7,2-Azetines (HS),[#7R1]1-[#6R1]=[#6R1]-[#6R1]-1,C1=CNC1,Valid
+600,8,Azetes (HS),[#7R1]1=[#6R1][#6R1]=[#6R1]1,C1=CN=C1,Valid
+601,7,Oxetenes (HS),[#8R1]1[#6R1]=[#6R1][#6R1]1,C1C=CO1,Valid
+602,7,Thietenes (HS),[#16X2R1]1[#6R1]=[#6R1][#6R1]1,C1C=CS1,Valid
+603,6,"1,2-Diazetidines (HS)",[NR1]1[CR1][CR1][NR1]1,C1CNN1,Valid
+604,6,"1,3-Diazetidines (HS)",[NR1]1[CR1][NR1][CR1]1,C1NCN1,Valid
+605,6,"1,2-Dioxetanes (HS)",[OR1]1[OR1][CR1][CR1]1,C1COO1,Valid
+606,6,"1,3-Dioxetanes (HS)",[OR1]1[CR1][OR1][CR1]1,C1OCO1,Valid
+607,6,"1,2-Dithietanes (HS)",[SX2R1]1[SX2R1][CR1][CR1]1,C1CSS1,Valid
+608,6,"1,3-Dithietanes (HS)",[SX2R1]1[CR1][SX2R1][CR1]1,C1SCS1,Valid
+609,7,Dioxetenes (HS),"[#8R1]1-,:[#8R1]-,:[#6R1]=,:[#6R1]-,:1",C1=COO1,Valid
+610,7,Dithietenes (HS),"[#16R1]1-,:[#16R1]-,:[#6R1]=,:[#6R1]-,:1",C1=CSS1,Valid
+611,7,Pyrrolidines (HS),[NR1]1[CR1][CR1][CR1][CR1]1,C1CCNC1,Valid
+612,7,Tetrahydrofurans (HS),[OR1]1[CR1][CR1][CR1][CR1]1,C1CCOC1,Valid
+613,7,Tetrahydrothiophenes (HS),[SR1]1[CR1][CR1][CR1][CR1]1,C1CCSC1,Valid
+614,8,1-Pyrrolines (HS),[NR1]1=[CR1][CR1][CR1][CR1]1,C1CC=NC1,Valid
+615,8,2-Pyrrolines (HS),[NR1]1[CR1]=[CR1][CR1][CR1]1,C1CNC=C1,Valid
+616,8,3-Pyrrolines (HS),[NR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCN1,Valid
+617,8,"2,3-Dihydrofurans (HS)",[OR1]1[CR1]=[CR1][CR1][CR1]1,C1COC=C1,Valid
+618,8,"2,5-Dihydrofurans (HS)",[OR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCO1,Valid
+619,8,"2,3-Dihydrothiophenes (HS)",[SR1]1[CR1]=[CR1][CR1][CR1]1,C1CSC=C1,Valid
+620,8,"2,5-Dihydrothiophenes (HS)",[SR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCS1,Valid
+621,7,Pyrroles (HS),[nR1]1[cR1][cR1][cR1][cR1]1,c1ccnc1,Valid
+622,7,Furans (HS),[oR1]1[cR1][cR1][cR1][cR1]1,c1ccoc1,Valid
+623,7,Thiophenes (HS),[sR1]1[cR1][cR1][cR1][cR1]1,c1ccsc1,Valid
+624,13,Indoles,[cR1]1[cR1][cR1][cR1][cR2]2[nR1][cR1][cR1][cR2]12,c1ccc2nccc2c1,Valid
+625,13,Benzofurans,[cR1]1[cR1][cR1][cR1][cR2]2[oR1][cR1][cR1][cR2]12,c1ccc2occc2c1,Valid
+626,13,Benzothiophenes,[cR1]1[cR1][cR1][cR1][cR2]2[sR1][cR1][cR1][cR2]12,c1ccc2sccc2c1,Valid
+627,7,Pyrazolidines (HS),[NR1]1[NR1][CR1][CR1][CR1]1,C1CNNC1,Valid
+628,7,Imidazolidines (HS),[NR1]1[CR1][NR1][CR1][CR1]1,C1CNCN1,Valid
+629,7,"1,2-Dioxolanes (HS)",[OR1]1[OR1][CR1][CR1][CR1]1,C1COOC1,Valid
+630,7,"1,3-Dioxolanes (HS)",[OR1]1[CR1][OR1][CR1][CR1]1,C1COCO1,Valid
+631,7,"1,2-Dithiolanes (HS)",[SR1]1[SR1][CR1][CR1][CR1]1,C1CSSC1,Valid
+632,7,"1,3-Dithiolanes (HS)",[SR1]1[CR1][SR1][CR1][CR1]1,C1CSCS1,Valid
+633,8,1-Pyrazolines (HS),[NR1]1=[NR1][CR1][CR1][CR1]1,C1CN=NC1,Valid
+634,8,2-Pyrazolines (HS),[NR1]1[NR1]=[CR1][CR1][CR1]1,C1CNN=C1,Valid
+635,8,2-Imidazolines (HS),[NR1]1=[CR1][NR1][CR1][CR1]1,C1CN=CN1,Valid
+636,8,3-Imidazolines (HS),[NR1]1[CR1][NR1]=[CR1][CR1]1,C1C=NCN1,Valid
+637,8,4-Imidazolines (HS),[NR1]1[CR1][NR1][CR1]=[CR1]1,C1NC=CN1,Valid
+638,8,"1,2-Dioxolenes (HS)",[OR1]1[OR1][CR1]=[CR1][CR1]1,C1C=COO1,Valid
+639,8,"1,3-Dioxolenes (HS)",[OR1]1[CR1][OR1][CR1]=[CR1]1,C1OC=CO1,Valid
+640,8,"1,2-Dithiolenes (HS)",[SR1]1[SR1][CR1]=[CR1][CR1]1,C1C=CSS1,Valid
+641,8,"1,3-Dithiolenes (HS)",[SR1]1[CR1][SR1][CR1]=[CR1]1,C1SC=CS1,Valid
+642,7,Pyrazoles (HS),[nR1]1[nR1][cR1][cR1][cR1]1,c1cnnc1,Valid
+643,7,Imidazoles (HS),[nR1]1[cR1][nR1][cR1][cR1]1,c1cncn1,Valid
+644,7,"1,2-Oxazoles (HS)",[oR1]1[nR1][cR1][cR1][cR1]1,c1cnoc1,Valid
+645,7,"1,3-Oxazoles (HS)",[oR1]1[cR1][nR1][cR1][cR1]1,c1cocn1,Valid
+646,7,"1,2-Thiazoles (HS)",[sR1]1[nR1][cR1][cR1][cR1]1,c1cnsc1,Valid
+647,7,"1,3-Thiazoles (HS)",[sR1]1[cR1][nR1][cR1][cR1]1,c1cscn1,Valid
+648,7,"1,2,3-Triazolidines (HS)",[NR1]1[NR1][NR1][CR1][CR1]1,C1CNNN1,Valid
+649,7,"1,2,4-Triazolidines (HS)",[NR1]1[NR1][CR1][NR1][CR1]1,C1NCNN1,Valid
+650,7,"1,2,3-Trioxolanes (HS)",[OR1]1[OR1][OR1][CR1][CR1]1,C1COOO1,Valid
+651,7,"1,2,4-Trioxolanes (HS)",[OR1]1[OR1][CR1][OR1][CR1]1,C1OCOO1,Valid
+652,7,"1,2,3-Trithiolanes (HS)",[SR1]1[SR1][SR1][CR1][CR1]1,C1CSSS1,Valid
+653,7,"1,2,4-Trithiolanes (HS)",[SR1]1[SR1][CR1][SR1][CR1]1,C1SCSS1,Valid
+654,8,"1,2,3-Trioxoles (HS)",[OR1]1[OR1][OR1][CR1]=[CR1]1,C1=COOO1,Valid
+655,8,"1,2,3-Trithioles (HS)",[SR1]1[SR1][SR1][CR1]=[CR1]1,C1=CSSS1,Valid
+656,7,"1,2,3-Triazoles (HS)",[nR1]1[nR1][nR1][cR1][cR1]1,c1cnnn1,Valid
+657,7,"1,2,4-Triazoles (HS)",[nR1]1[nR1][cR1][nR1][cR1]1,c1ncnn1,Valid
+658,7,"1,2,3-Oxadiazoles (HS)",[oR1]1[nR1][nR1][cR1][cR1]1,c1conn1,Valid
+659,7,"1,2,4-Oxadiazoles (HS)",[oR1]1[nR1][cR1][nR1][cR1]1,c1ncon1,Valid
+660,7,"1,2,5-Oxadiazoles (furazanes) (HS)",[oR1]1[nR1][cR1][cR1][nR1]1,c1cnon1,Valid
+661,7,"1,3,4-Oxadiazoles (HS)",[oR1]1[cR1][nR1][nR1][cR1]1,c1nnco1,Valid
+662,7,Tetrazolidines (HS),[NR1]1[NR1][NR1][NR1][CR1]1,C1NNNN1,Valid
+663,7,Tetraoxolanes (HS),[OR1]1[OR1][OR1][OR1][CR1]1,C1OOOO1,Valid
+664,7,Tetrathiolanes (HS),[SR1]1[SR1][SR1][SR1][CR1]1,C1SSSS1,Valid
+665,7,Tetrazoles (HS),[nR1]1[nR1][nR1][nR1][cR1]1,c1nnnn1,Valid
+666,7,"1,2,3,4-Oxatriazoles (HS)",[oR1]1[nR1][nR1][nR1][cR1]1,c1nnno1,Valid
+667,7,"1,2,3,5-Oxatriazoles (HS)",[oR1]1[nR1][nR1][cR1][nR1]1,c1nnon1,Valid
+668,7,"1,2,3,4-Thiatriazoles (HS)",[sR1]1[nR1][nR1][nR1][cR1]1,c1nnns1,Valid
+669,7,"1,2,3,5-Thiatriazoles (HS)",[sR1]1[nR1][nR1][cR1][nR1]1,c1nnsn1,Valid
+670,7,Pentazolidines (HS),[NR1]1[NR1][NR1][NR1][NR1]1,N1NNNN1,Valid
+671,7,Pentaoxolanes (HS),[OR1]1[OR1][OR1][OR1][OR1]1,O1OOOO1,Valid
+672,7,Pentathiolanes (HS),[SR1]1[SR1][SR1][SR1][SR1]1,S1SSSS1,Valid
+673,7,Pentazoles,[nR1]1[nR1][nR1][nR1][nR1]1,n1nnnn1,Valid
+674,8,Piperidines (HS),[NR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCNCC1,Valid
+675,8,Tetrahydropyrans (HS),[OR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCOCC1,Valid
+676,8,Tetrahydrothiopyrans (HS),[SR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCSCC1,Valid
+677,9,Pyrans (HS),"[OR1]1[CR1]=[CR1][CR1]-,=[CR1]-,=[CR1]1",C1CC=COC1,Valid
+678,9,Thiopyrans (HS),"[SR1]1[CR1]=[CR1][CR1]-,=[CR1]-,=[CR1]1",C1CC=CSC1,Valid
+679,8,Pyridines (HS),[nR1]1[cR1][cR1][cR1][cR1][cR1]1,c1ccncc1,Valid
+680,8,Pyridazines (HS),[nR1]1[nR1][cR1][cR1][cR1][cR1]1,c1ccnnc1,Valid
+681,8,Pyrimidines (HS),[nR1]1[cR1][nR1][cR1][cR1][cR1]1,c1cncnc1,Valid
+682,8,Pyrazines (HS),[nR1]1[cR1][cR1][nR1][cR1][cR1]1,c1cnccn1,Valid
+683,8,Pentazines,[nR1]1[nR1][nR1][nR1][nR1][cR1]1,c1nnnnn1,Valid
+684,8,Hexazines,[nR1]1[nR1][nR1][nR1][nR1][nR1]1,n1nnnnn1,Valid
+685,8,Hexahydropentazines (HS),[NR1]1[NR1][NR1][NR1][NR1][CR1]1,C1NNNNN1,Valid
+686,8,Pentoxanes (HS),[OR1]1[OR1][OR1][OR1][OR1][CR1]1,C1OOOOO1,Valid
+687,8,Pentathianes (HS),[SR1]1[SR1][SR1][SR1][SR1][CR1]1,C1SSSSS1,Valid
+688,5,"Cumulated alkadienes (1,2-alkadienes)",[CX3]=[CX2]=[CX3],C=C=C,Valid
+689,5,Allyl fluorides,[CX3]=[CX3][CX4]F,C=CCF,Valid
+690,6,Allyl chlorides,[CX3]=[CX3][CX4]Cl,C=CCCl,Valid
+691,6,Allyl bromides,[CX3]=[CX3][CX4]Br,C=CCBr,Valid
+692,5,Allyl iodides,[CX3]=[CX3][CX4]I,C=CCI,Valid
+693,4,Vinyl fluorides,F[CX3]=[CX3],C=CF,Valid
+694,5,Vinyl chlorides,Cl[CX3]=[CX3],C=CCl,Valid
+695,5,Vinyl bromides,Br[CX3]=[CX3],C=CBr,Valid
+696,4,Vinyl iodides,I[CX3]=[CX3],C=CI,Valid
+697,4,Alkynyl fluorides,F[CX2]#[CX2],C#CF,Valid
+698,5,Alkynyl chlorides,Cl[CX2]#[CX2],C#CCl,Valid
+699,4,Alkynyl iodides,I[CX2]#[CX2],C#CI,Valid
+700,5,Alkynyl bromides,Br[CX2]#[CX2],C#CBr,Valid
+701,3,Dialkylthioethers,"[CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))][SX2][CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))]",CSC,Valid
+702,3,Alkylarylthioethers,"[CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))][SX2]c",CSc,Valid
+703,3,Diarylthioethers,c[SX2&!$([SX2r3])]c,cSc,Valid
+704,10,"1,2 – Diphenols",c([OH1])c([OH1]),[OH]cc[OH],Valid
+705,10,"1,2 – Dithiophenols",c([SH1])c([SH1]),[SH]cc[SH],Valid
+706,5,Alkynyl ethers,"[CX2]#[CX2][OX2][#6&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([OX2])=[OX1,SX1,NX2,C])]",COC#C,Valid
+707,5,Alkynyl thioethers,"[CX2]#[CX2][SX2][#6&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([OX2])=[OX1,SX1,NX2,C])]",CSC#C,Valid
+708,7,Aldehyde,[CX3H1](=O)[#6],C[CH]=O,Valid
+709,3,Formaldehyde,[CX3H2](=O),C=O,Valid
+710,7,Ketone,[C][C](=O)[C],CC(C)=O,Valid
+711,3,Nitrile,[C]#[N],C#N,Valid
+712,27,Naphthafurans,c1cccc2c1c3c(c5CNCOc25)cco3,C1NCc2c(c3ccccc3c3occc23)O1,Valid
+713,42,Anthrones,"[#6]2=,:[#6]3-,:[#6]4=,:[#6](-,:[#6]=,:[#6]-,:[#6]=,:[#6]4)-,:[#6](=O)-,:[#6]4=,:[#6]3-,:[#6](=,:[#6]-,:[#6]=,:[#6]4)[#7]-,:[#6]2=O",O=C1C=C2C3=C(C=CC=C3)C(=O)C3=C2C(=CC=C3)N1,Valid
+714,19,Indenones,"[#6R1]1-,:[#6R1](=[OX1])c2ccccc2-,:[#6]([NX3])=,:1",NC1=CC(=O)c2ccccc21,Valid
+715,17,Indolines,[CX4]1c2ccccc2[NX3]([CX4][CX4][CX4][NX3])[CX4]1,NCCCN1CCc2ccccc21,Valid
+716,14,Alkylimidazoles_B,[nv3X2]1cncc1[CX4][CX4][NH2],[NH2]CCc1cncn1,Valid
+717,10,Heterylimidazoles,[nv3X3]1c(-c[nv3X2])c[nv3X2]c1,nc-c1cncn1,Valid
+718,14,Diarylamines,c([nv3X2])(c)[NX3H1!R]c([nv3X2])(c),cc(n)[NH]c(c)n,Valid
+719,21,Heterylsulfides,"[SX2]-[#6R1]2=,:[#7R1]-,:[#6R1]=,:[#6R1]-,:[#7R2]3-,:[#6R1](=O)-,:[#7R1]-,:[#7R1]=,:[#6R2]23",O=C1NN=C2C(S)=NC=CN12,Valid
+720,21,Pyrimidinetriones,C1=C([OH1])[NX3][CX3](=[OX1])[NX3][CX3]1(=[OX1]),O=C1C=C([OH])NC(=O)N1,Valid
+721,16,Benzoxozinones,c1cccc2[NX3][CX4][CX3](=[OX1])[OX2]c12,O=C1CNc2ccccc2O1,Valid
+722,10,Alkylimidazole_C,nc[nv3X3Hr5]c[CX4]c[nv3X2],ncCc[nH]cn,Valid
+723,17,"A1, A2, A4-A12, B2, B3, B4, B6",[OH][CX3](=[OX1])c1ncccc1,O=C([OH])c1ccccn1,Valid
+724,18,B1,c1cccc2c1ccc([OH])n2,[OH]c1ccc2ccccc2n1,Valid
+725,18,"B7, B8, B9, B12",c1ccc([OH])c2c1cccn2,[OH]c1cccc2cccnc12,Valid
+726,18,B10,c1ccc([SH])c2c1cccn2,[SH]c1cccc2cccnc12,Valid
+727,23,B11,c1ccc([CX3](=[OX1])[OH])c2c1cccn2,O=C([OH])c1cccc2cccnc12,Valid
+728,26,C2,[NH2]c1nc([NH2])cc([OH])n1,[NH2]c1cc([OH])nc([NH2])n1,Valid
+729,18,"C3, C7, C8",[SH]c1nc([OH])ccn1,[OH]c1ccnc([SH])n1,Valid
+730,18,C4,[OH]c1nc([SH])ccn1,[OH]c1nccc([SH])n1,Valid
+731,26,C5,[SH]c1nc([CH3])cc([CH3])n1,[CH3]c1cc([CH3])nc([SH])n1,Valid
+732,18,C5*,[SH]c1nc([CX4])cc([CX4])n1,Cc1cc(C)nc([SH])n1,Valid
+733,25,"C6, C12",[OH]c1nc([OH])cc([CH3])n1,[CH3]c1cc([OH])nc([OH])n1,Valid
+734,21,"C6*, C12*",[OH]c1nc([OH])cc([CX4])n1,Cc1cc([OH])nc([OH])n1,Valid
+735,21,C9,[NH2]c1ncnc2c1nc[nH]2,[NH2]c1ncnc2[nH]cnc12,Valid
+736,18,C9*,[NH2]c1ncnc2c1nc[nX3]2,[NH2]c1ncnc2ncnc12,Valid
+737,16,"D1, D3, D4, D6-D11","O=[#6]1-,:[#6]([OH])=,:[#6]-,:[#8]-,:[#6]=,:[#6]-,:1",O=C1C=COC=C1[OH],Valid
+738,16,"D2, D5","S=[#6]1-,:[#6]([OH])=,:[#6]-,:[#8]-,:[#6]=,:[#6]-,:1",[OH]C1=COC=CC1=S,Valid
+739,16,D12,"O=[#6]1-,:[#8]-,:[#6]=,:[#6]-,:[#6]=,:[#6]([OH])-,:1",O=C1OC=CC=C1[OH],Valid
+740,16,"E1, E10","O=[#6]1-,:[#7]([OH])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1",O=C1C=CC=CN1[OH],Valid
+741,16,E2,"S=[#6]1-,:[#7]([OH])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1",[OH]N1C=CC=CC1=S,Valid
+742,22,"E3*, E4*, E5*","O=[#6]1-,:[#6]([OH])=,:[#6]([CX4])-,:[#7]([CX4])-,:[#6]=,:[#6]-,:1",CC1=C([OH])C(=O)C=CN1C,Valid
+743,16,"E6*, E8*","O=[#6]1-,:[#7X3]-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",O=C1NC=CC=C1[OH],Valid
+744,22,"E7*, E11*, E12*","S=[#6]1-,:[#6]([OH])=,:[#6]([CX4])-,:[#7]([CX4])-,:[#6]=,:[#6]-,:1",CC1=C([OH])C(=S)C=CN1C,Valid
+745,23,E9,"S=[#6]1-,:[#7]([CH3])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",[CH3]N1C=CC=C([OH])C1=S,Valid
+746,19,E9*,"S=[#6]1-,:[#7]([CX4])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",CN1C=CC=C([OH])C1=S,Valid
+747,21,"F1, F3-F12",[OH]c1ccccc1[CX3](=[OX1])[OH],O=C([OH])c1ccccc1[OH],Valid
+748,22,F2,[OH]c1ccccc1[CX3](=[OX1])[NH2],[NH2]C(=O)c1ccccc1[OH],Valid
+749,14,G1,[CX4][CX3](=[OX1])[NX3H1][OH],CC(=O)[NH][OH],Valid
+750,11,G1*,[CX4][CX3](=[OX1])[NX3][OH],CC(=O)N[OH],Valid
+751,19,G2,[nX3H]1cccc1C(=[OX1])[OH],O=C([OH])c1ccc[nH]1,Valid
+752,16,G2*,[nX3]1cccc1C(=[OX1])[OH],O=C([OH])c1cccn1,Valid
+753,24,G3,c1ccnc(c1)C[NX3H]Cc2ccccn2,C([NH]Cc1ccccn1)c1ccccn1,Valid
+754,21,G3*,c1ccnc(c1)C[NX3]Cc2ccccn2,C(NCc1ccccn1)c1ccccn1,Valid
+755,20,G4,C1C[NX3H1]CC[NX3H1]CC[NX3H1]1,C1C[NH]CC[NH]CC[NH]1,Valid
+756,11,G4*,C1C[NX3]CC[NX3]CC[NX3]1,C1CNCCNCCN1,Valid
+757,27,G5,"c1ccc2c(c1)-,:[#6](=O)-,:[#6]=,:[#6](-,:[#6]2=O)[OH]",O=C1C=C([OH])C(=O)c2ccccc21,Valid
+758,30,G6,c1cnc(cc1[CX4][OH])c2cc(ccn2)[CX4][OH],[OH]Cc1ccnc(c2cc(C[OH])ccn2)c1,Valid
+759,22,G7,c1cc2c(nc1)c3c(cccn3)cc2,c1cnc2c(c1)ccc1cccnc12,Valid
+760,16,G8,c1ccc(c(c1)[OH])[OH],[OH]c1ccccc1[OH],Valid
+761,18,"G11, G12","[OH][#6]1=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]1=[OX1]",O=C1C=CC=CC=C1[OH],Valid
+762,22,H1,c1ccc2c(c1)ccc(c2[OH])[OH],[OH]c1ccc2ccccc2c1[OH],Valid
+763,22,H2,c1ccc2cc(c(cc2c1)[OH])[OH],[OH]c1cc2ccccc2cc1[OH],Valid
+764,28,H3,c1cc(c(c(c1)[NH2])[OH])C(=[OX1])[OH],[NH2]c1cccc(C(=O)[OH])c1[OH],Valid
+765,27,H4,c1cc(c(c(c1)[OH])[OH])C(=[OX1])[OH],O=C([OH])c1cccc([OH])c1[OH],Valid
+766,25,H5,c1ccc(c(c1)c2nc3ccccc3o2)[OH],[OH]c1ccccc1c1nc2ccccc2o1,Valid
+767,25,H6,c1ccc(c(c1)c2nc3ccccc3s2)[OH],[OH]c1ccccc1c1nc2ccccc2s1,Valid
+768,29,H7,[CH3]c1ccc(cc1)[Sv6X4](=[OX1])(=[OX1])[NX3H2],[CH3]c1ccc(S([NH2])(=O)=O)cc1,Valid
+769,25,H7*,[CX4]c1ccc(cc1)[Sv6X4](=[OX1])(=[OX1])[NX3H2],Cc1ccc(S([NH2])(=O)=O)cc1,Valid
+770,13,H8*- H12*,C[CX3](=[OX1])[CX4][CX3](=[OX1])C,CC(=O)CC(C)=O,Valid
+771,4,Pt,[Pt],[Pt],Valid
+772,7,N-methylol derivatives,[OX2;H1][CH2][NX3],N[CH2]O,Valid
+773,9,"α,β unsaturated carbonyls",[CX3](=[OX1])[CX3H1]=[CX3],C=[CH]C=O,Valid
+774,34,Cyanothiopyrans,[NH2]C1=C(C#[NX1])[C!H0](-cc)C(C#[NX1])=C([NH2])S1,ccC1C(C#N)=C([NH2])SC([NH2])=C1C#N,Valid
+775,28,Cyanodithiine,"[#16X2]1-,:[#6X3]([CX2]#[NX1])=,:[#6X3]([CX2]#[NX1])-,:[#16X2]-,:[#6X3]([CX2]#[NX1])=,:[#6X3]1([CX2]#[NX1])",N#CC1=C(C#N)SC(C#N)=C(C#N)S1,Valid
+776,51,Cyanopyridinones,"[OX1]=[#6X3]1-,:[#6X3]=,:[#6X3]-,:[#6X3]([CX2]#[NX1])=,:[#6X3]2-,:[#7X3]([CX4][CX4]([OX2H1])[CX4][NX3H1]c5ccccc5)-,:[#6]3ccccc3-,:[#7X3]12",N#CC1=C2N(CC([OH])C[NH]c3ccccc3)C3ccccc3N2C(=O)C=C1,Valid
+777,46,Thienopyridinones,[SX2]1C(=C(C4=C1[NX3!H0]C(C(=[C!H0]4)C(=[OX1])[OX2H1])=[OX1])[NX3H2])C(=[OX1])[NX3!H0],NC(=O)C1=C([NH2])C2=C(NC(=O)C(C(=O)[OH])=C2)S1,Valid
+778,33,Pyranopyridinones,"[OX2]1[CX3]([NX3H2])=[CX3]([CX2]#[NX1])[CX4][#6X3]2[#6X3](=[OX1])-,:[#7X3H1]-,:[#6X3]=,:[#6X3]-,:[#6X3]12",N#CC1=C([NH2])OC2C=C[NH]C(=O)C2C1,Valid
+779,36,Indoloquinones,"[#6X3]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]2-,:[#6X3]1-,:[#6X3](=[OX1])-,:[#6X3]3-,:[nX3]4-,:[#6X3](-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]4)=,:[#6X3]-,:[#6X3]3-,:[#6X3]2=[OX1]",O=C1C2CC=CC=C2C(=O)C2C=C3C=CC=Cn3C21,Valid
+780,11,Thiopyrylium,c1[#16+]cccc1,c1cccc[S+]1,Valid
+781,32,Pyrimidinones_B,"[OX1]=[#6X3]1-,:[#6X3]2scc-,:[#6X3]2-,:[#7X3]3-,:[#6X3](=,:[#7X2]-,:[#7X2]=,:[#6X3]3[CX4])-,:[#7X3]1[CX4H3]",CC1=NN=C2N([CH3])C(=O)C3sccC3N12,Valid
+782,35,Oxadiazoles,o1nc([CX4])nc1[CX4H2][SX4](=[OX1])(=[OX1])[CX4H2][CX3](=[OX1])[NX3!H0],Cc1noc([CH2]S(=O)(=O)[CH2]C(N)=O)n1,Valid
+783,18,Cycloheptenones,"[#6]1-,:[#6]=,:[#6]-,:[#6X3](=[OX1])-,:[#6]([OX2H1])=,:[#6]-,:[#6]=,:1",O=C1C=CC=CC=C1[OH],Valid
+784,21,Thiazoles,[nX2]1[cX3](-[cX3])[sX2][cX3][cX3]1[CX3](=[OX1])[NX3H2],c-c1nc(C([NH2])=O)cs1,Valid
+785,32,Aminopyrimidines_A,c1[nX2]c[nX2][nX3]1[CX4][CX4][NX3]([CX4])-c2cc[nX2]c(-c3cc[nX2]cc3)[nX2]2,CN(CCn1cncn1)c1ccnc(-c2ccncc2)n1,Valid
+786,19,Aminopyrimidines_B,[NX3H2]c1ncnc2ncccc21,[NH2]c1ncnc2ncccc12,Valid
+787,1,Radical,[#16;X3v3+0],S,Valid
+788,4,5 - Alcohol,[OX2H1!$([OX2H1][CX4H3])!$([OX2H1]-c)!$([OX2H1][CX3]=[OX1])!$([OX2H1][CX4H2][CX4H2][OX2H1])!$([OX2H1][CX4H2][CX4H2][OX2H0!R])!$([OX2H1][CX4H2][CX4H1][OX2H0!R])!$([OX2H1][CX4H1][CX4H2][OX2H0!R])],[OH],Valid
+789,9,6 - Methanol,[CX4H3][OX2H1],[CH3][OH],Valid
+790,1,7 - Water,[OX2H2],O,Valid
+791,7,10 - Aldehyde,[CX3H1]([#6])=[OX1],C[CH]=O,Valid
+792,8,12 - Formate group,[CX3H1](=[OX1])[OX2][#6],CO[CH]=O,Valid
+793,13,24 - CCl4,[CX4]([Cl])([Cl])([Cl])[Cl],ClC(Cl)(Cl)Cl,Valid
+794,5,28 - Carbon disulphide,[SX1]=[CX2]=[SX1],S=C=S,Valid
+795,15,30 - Furfural,"[OX2]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]([CX3H1]=[OX1])-,:1",O=[CH]C1=CC=CO1,Valid
+796,18,31 - Ethanediol,[OX2H1][CX4H2][CX4H2][OX2H1],[OH][CH2][CH2][OH],Valid
+797,1,32 - Iodo compounds,[I],I,Valid
+798,2,33 - Bromo compounds,[Br!$([Br][cR])],Br,Valid
+799,15,35 - Dimethylsulphoxide,[CX4H3][Sv4X3](=[OX1])[CX4H3],[CH3]S([CH3])=O,Valid
+800,9,36 - Acrylonitrile,[CX3H2]=[CX3H1][CX2]#[NX1],C=[CH]C#N,Valid
+801,5,"37 - Cl, double bonded carbon",[Cl][CX3]=[CX3],C=CCl,Valid
+802,8,41 - Acrylate,[#6!$([CX4H3])!$([CX4H2])][CX3](=[OX1])[OX2][#6],COC(C)=O,Valid
+803,26,44 - Methylpyrrolidone,[CX4H2]1[NX3]([CX4H3])[CX3](=[OX1])[CX4H2][CX4H2]1,[CH3]N1[CH2][CH2][CH2]C1=O,Valid
+804,27,49 - Morpholine,[OX2]1[CX4H2][CX4H2][NX3H1][CX4H2][CX4H2]1,[CH2]1[CH2]O[CH2][CH2][NH]1,Valid
+805,7,54 - Anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+806,6,5 - CH2=CH (2 - Olefin group),[CX3H2]=[CX3H1],[CH]=C,Valid
+807,9,6 - CH=CH (2 - Olefin group),[CX3H1]=[CX3H1],[CH]=[CH],Valid
+808,3,7 - CH2=C (2 - Olefin group),[CX3H2]=[CX3H0],C=C,Valid
+809,6,8 - CH=C (2 - Olefin group),[CX3H1]=[CX3H0],[CH]=C,Valid
+810,3,9 - C=C (2 - Olefin group),[CX3H0]=[CX3H0],C=C,Valid
+811,5,14 - ACCH (4 - Aromatic carbon-alkane),[cR]-[CX4H1],[CH]c,Valid
+812,4,15 - OH (5 - Alcohol),[OX2H1!$([OX2H1][CX4H3])!$([OX2H1]-c)!$([OX2H1][CX3]=[OX1])!$([OX2H1][CX4H2][CX4H2][OX2H1])!$([OX2H1][CX4H2][CX4H2][OX2H0!R])!$([OX2H1][CX4H2][CX4H1][OX2H0!R])!$([OX2H1][CX4H1][CX4H2][OX2H0!R])],[OH],Valid
+813,9,16 - CH3OH (6 - Metanol),[CX4H3][OX2H1],[CH3][OH],Valid
+814,1,17 - H2O (7 - Water),[OX2H2],O,Valid
+815,11,19 - CH3CO (9 - Сarbonyl),[CX4H3][CX3](=[OX1])[#6],CC([CH3])=O,Valid
+816,11,20 - CH2CO (9 - Сarbonyl),[CX4H2][CX3H0](=[OX1])[#6],CC([CH2])=O,Valid
+817,7,21 - CHO (10 - Aldehyde),[CX3H1]([#6])=[OX1],C[CH]=O,Valid
+818,12,22 - CH3COO (11 - Acetate group),[CX4H3][CX3](=[OX1])[OX2][#6],COC([CH3])=O,Valid
+819,12,23 - CH2COO (11 - Acetate group),[CX4H2][CX3](=[OX1])[OX2][#6],COC([CH2])=O,Valid
+820,8,24 - HCOO (12 - Formate group),[CX3H1](=[OX1])[OX2][#6],CO[CH]=O,Valid
+821,7,25 - CH3O (13 - Ether),"[CX4H3][OX2!R!$([OX2][CX3]=[OX1,SX1,NX2])!$([OX2][CX4H2][CX4H2][OX2H1])!$([OX2][CX4H1][CX4H2][OX2H1])!$([OX2][CX4H2][CX4H1][OX2H1])][#6]",CO[CH3],Valid
+822,7,26 - CH2O (13 - Ether),"[CX4H2][OX2!R!$([OX2][CX4H2][CX4H2][OX2H1])!$([OX2]([CX4H2])[CX4H1][CX4H2][OX2H1])!$([OX2][CX4H2][CX4H1][OX2H1])!$([OX2][CX3]=[OX1,SX1,NX2])!$([OX2]([CX4H2])[CX4H3])][#6]",CO[CH2],Valid
+823,10,29 - CH3NH2 (14 - Primary amine),[CX4H3][NX3H2],[CH3][NH2],Valid
+824,10,30 - CH2NH2 (14 - Primary amine),[CX4H2][NX3H2],[CH2][NH2],Valid
+825,9,31 - CHNH2 (14 - Primary amine),[CX4H1][NX3H2],[CH][NH2],Valid
+826,10,32 - CH3NH (15 - Secondary amine group),[CX4H3][NX3H1!$([NX3H1]([CX4H3])[CX3]=[OX1])][#6],C[NH][CH3],Valid
+827,10,33 - CH2NH (15 - Secondary amine group),[CX4H2][NX3H1!$([NX3H1]1[CX4H2][CX4H2][OX2][CX4H2][CX4H2]1)!$([NX3H1]([CX4H2])[CX3]=[OX1])!$([NX3H1]([CX4H3])[CX4H2])][#6],C[NH][CH2],Valid
+828,9,34 - CHNH (15 - Secondary amine group),[CX4H1][NX3H1!$([NX3H1][CX4H3])!$([NX3H1][CX4H2])][#6],C[NH][CH],Valid
+829,10,35 - CH3N (16 - Tertiary amine),"[CX4H3][NX3!$([NX3]([CX4H3])([CH3,CH2])[CX3]=[OX1])]([#6])[#6]",CN(C)[CH3],Valid
+830,10,36 - CH2N (16 - Tertiary amine),"[CX4H2][NX3!$([NX3]([CX4H2])([CH3,CH2])[CX3]=[OX1])!$([NX3][CX4H3])]([#6])[#6]",CN(C)[CH2],Valid
+831,23,38 - C5H5N (18 - Pyridine),[cH1]1[nX2][cH1][cH1][cH1][cH1]1,[cH]1[cH][cH]n[cH][cH]1,Valid
+832,8,41 - CH3CN (19 - CCN),[CX4H3][CX2]#[NX1],[CH3]C#N,Valid
+833,8,42 - CH2CN (19 - CCN),[CX4H2][CX2]#[NX1],[CH2]C#N,Valid
+834,7,43 - COOH (20 - COOH),[CX3H0](=[OX1])[OX2H1],O=C[OH],Valid
+835,10,44 - HCOOH (20 - COOH),[CX3H1](=[OX1])[OX2H1],O=[CH][OH],Valid
+836,7,45 - CH2Cl (21 - CCl),[CX4H2!$([CX4H2](Cl)Cl)]Cl,[CH2]Cl,Valid
+837,9,48 - CH2Cl2 (22 - CCl2),[CX4H2]([Cl])[Cl],Cl[CH2]Cl,Valid
+838,12,51 - CHCl3 (23 - CCl3),[CX4H1]([Cl])([Cl])[Cl],Cl[CH](Cl)Cl,Valid
+839,13,53 - CCl4 (24 - CCl4),[CX4]([Cl])([Cl])([Cl])[Cl],ClC(Cl)(Cl)Cl,Valid
+840,5,59 - CS2 (28 - Carbon disulphide),[SX1]=[CX2]=[SX1],S=C=S,Valid
+841,9,60 - CH3SH (29 - CH3SH),[CX4H3][SX2H1],[CH3][SH],Valid
+842,9,61 - CH2SH (29 - CH3SH),[CX4H2][SX2H1],[CH2][SH],Valid
+843,15,62 - Furfural (30 - Furfural ),"[OX2]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]([CX3H1]=[OX1])-,:1",O=[CH]C1=CC=CO1,Valid
+844,18,63 - DOH (31 - Ethanediol),[OX2H1][CX4H2][CX4H2][OX2H1],[OH][CH2][CH2][OH],Valid
+845,1,64 - I (32 - Iodo compounds),[I],I,Valid
+846,2,65 - Br (33 - Bromo compounds),[Br!$([Br][cR])],Br,Valid
+847,3,66 - CH#C (34 - Carbon triple bond),[CX2H1]#[CX2H0],C#C,Valid
+848,3,67 - C#C (34 - Carbon triple bond),[CX2H0]#[CX2H0],C#C,Valid
+849,15,68 - DMSO (35 - Dimethylsulphoxide),[CX4H3][Sv4X3](=[OX1])[CX4H3],[CH3]S([CH3])=O,Valid
+850,9,69 - ACRY (36 - Acrylonitrile),[CX3H2]=[CX3H1][CX2]#[NX1],C=[CH]C#N,Valid
+851,5,"70 - Cl-C=C (37 - Cl, double bonded carbon )",[Cl][CX3]=[CX3],C=CCl,Valid
+852,19,72 - DMF (39 - Dimethylformamide),[CX3H1](=[OX1])[NX3]([CX4H3])[CX4H3],[CH3]N([CH3])[CH]=O,Valid
+853,19,73 - HCON(CH2)2 (39 - Dimethylformamide),[CX3H1](=[OX1])[NX3]([CX4H2])[CX4H2],[CH2]N([CH2])[CH]=O,Valid
+854,8,77 - COO (41 - Acrylate),[#6!$([CX4H3])!$([CX4H2])][CX3](=[OX1])[OX2][#6],COC(C)=O,Valid
+855,6,78 - SiH3 (42 - SiH2),[SiX4H3],[SiH3],Valid
+856,7,82 - SiH2O (43 - SiO),[SiX4H2][OX2],O[SiH2],Valid
+857,6,83 - SiHO (43 - SiO),[SiX4H1][OX2],O[SiH],Valid
+858,5,84 - SiO (43 - SiO),[SiX4H0][OX2],O[Si],Valid
+859,26,85 - NMP (44 - Methylpyrrolidone),[CX4H2]1[NX3]([CX4H3])[CX3](=[OX1])[CX4H2][CX4H2]1,[CH3]N1[CH2][CH2][CH2]C1=O,Valid
+860,12,86 - CCl3F (45 - CClF),[CX4]([Cl])([Cl])([Cl])[F],FC(Cl)(Cl)Cl,Valid
+861,11,88 - HCCl2F (45 - CClF),[CX4H1]([Cl])([Cl])F,F[CH](Cl)Cl,Valid
+862,10,91 - HCClF2 (45 - CClF),[CX4H1](Cl)(F)F,F[CH](F)Cl,Valid
+863,10,92 - CClF3 (45 - CClF),[CX4](Cl)(F)(F)F,FC(F)(F)Cl,Valid
+864,11,93 - CCl2F2 (45 - CClF),[CX4](Cl)(Cl)(F)F,FC(F)(Cl)Cl,Valid
+865,8,94 - CONH2 (46 - CON),[CX3](=[OX1])[NX3H2],[NH2]C=O,Valid
+866,12,95 - CONHCH3 (46 - CON),[CX3](=[OX1])[NX3H1][CX4H3],[CH3][NH]C=O,Valid
+867,12,96 - CONHCH2 (46 - CON),[CX3](=[OX1])[NX3H1][CX4H2],[CH2][NH]C=O,Valid
+868,16,97 - CON(CH3)2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H3])[CX4H3],[CH3]N([CH3])C=O,Valid
+869,16,98 - CONCH3CH2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H3])[CX4H2],[CH2]N([CH3])C=O,Valid
+870,16,99 - CON(CH2)2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H2])[CX4H2],[CH2]N([CH2])C=O,Valid
+871,15,100 - C2H5O2 (47 - OCCOH),[OX2H0!R][CX4H2][CX4H2][OX2H1],O[CH2][CH2][OH],Valid
+872,27,105 - MORPH (49 - Morpholine),[OX2]1[CX4H2][CX4H2][NX3H1][CX4H2][CX4H2]1,[CH2]1[CH2]O[CH2][CH2][NH]1,Valid
+873,21,106 - C4H4S (50 - Thiophene),"[#6X3H1]1-,:[#16X2]-,:[#6X3H1]=,:[#6X3H1]-,:[#6X3H1]=,:1",[CH]1=[CH]S[CH]=[CH]1,Valid
+874,19,110 - CH2SuCH2 (52 - Sulphones),[CX4H2][Sv6X4](=[OX1])(=[OX1])[CX4H2],[CH2]S([CH2])(=O)=O,Valid
+875,18,111 - CH2SuCH (52 - Sulphones),[CX4H2][Sv6X4](=[OX1])(=[OX1])[CX4H1],[CH]S([CH2])(=O)=O,Valid
+876,13,112 - CH2OCH2 (53 - Oxides),[CX4H2]1[OX2][CX4H2]1,[CH2]1[CH2]O1,Valid
+877,12,113 - CH2OCH (53 - Oxides),[CX4H2]1[OX2][CX4H1]1,[CH]1[CH2]O1,Valid
+878,9,114 - CH2OC (53 - Oxides),[CX4H2]1[OX2][CX4H0]1,C1[CH2]O1,Valid
+879,11,115 - CHOCH (53 - Oxides),[CX4H1]1[OX2][CX4H1]1,[CH]1[CH]O1,Valid
+880,8,116 - CHOC (53 - Oxides),[CX4H1]1[OX2][CX4H0]1,C1[CH]O1,Valid
+881,5,117 - COC (53 - Oxides),[CX4H0]1[OX2][CX4H0]1,C1CO1,Valid
+882,7,118 - O=COC=O (54 - Anhydrides),[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O,Valid
+883,10,phosphoryl,[PX4H0](=O)([OH0])([OH0])[OH0],OP(O)(O)=O,Valid
+884,11,O-(methylaminocarbonyl)oxime,[CX4]NC(=O)ON=C,CNC(=O)ON=C,Valid
+885,35,4-Hydroxycoumarin,[OH1]C1=CC(=O)Oc2[cH][cH][cH][cH]c12,O=C1C=C([OH])c2[cH][cH][cH][cH]c2O1,Valid
+886,11,1-carboximidoylpiperazine,[NR1X3]1[CX4R1][CX4R1][NX3R1]([CX3]=[NX2])[CX4R1][CX4R1]1,N=CN1CCNCC1,Valid
+887,18,phenylpiperazine,[NR1X3]1[CX4R1][CX4R1][NX3R1](c2ccccc2)[CX4R1][CX4R1]1,C1CN(c2ccccc2)CCN1,Valid
+888,14,R3 - Carbazides,O=CN=[N+]=[N-],[N-]=[N+]=NC=O,Valid
+889,7,R6 - Acid anhydrides,C(=O)OC(=O),O=COC=O,Valid
+890,2,R7 - Peroxides,OO,OO,Valid
+891,25,R8 - Pentafluorophenyl esters,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F,Valid
+892,21,R9 - Paranitrophenyl esters,C(=O)Oc1ccc(N(=O)=O)cc1,O=COc1ccc(N(=O)=O)cc1,Valid
+893,7,R10 - Esters of HOBT (Hydroxybenzotriazole),C(=O)Onnn,nnnOC=O,Valid
+894,18,R12 - Triflates,OS(=O)(=O)C(F)(F)F,OS(=O)(=O)C(F)(F)F,Valid
+895,7,R13 - Lawesson's reagent and derivatives,P(=S)(S)S,SP(S)=S,Valid
+896,10,R14 - Phosphoramides,NP(=O)(N)N,NP(N)(N)=O,Valid
+897,12,R15 - Aromatic azides,cN=[N+]=[N-],cN=[N+]=[N-],Valid
+898,5,R17 - Acylhydrazide,[N;R0][N;R0]C(=O),NNC=O,Valid
+899,3,R19 - Phosphoranes,C=P,C=P,Valid
+900,8,R20 - Chloramidines,[Cl]C([C&R0])=N,CC(=N)Cl,Valid
+901,3,R21 - Nitroso,[N&D2](=O),N=O,Valid
+902,5,R23 - Carbodiumide,N=C=N,N=C=N,Valid
+903,10,R24 - Isonitrile,[N+]#[C-],[C-]#[NH+],Valid
+904,13,R25 - Triacyloximes,C(=O)N(C(=O))OC(=O),O=CON(C=O)C=O,Valid
+905,8,R26 - Cyanohydrins,N#CC[OH],N#CC[OH],Valid
+906,6,R27 - Acyl cyanides,N#CC(=O),N#CC=O,Valid
+907,10,R28 - Sulfonyl cyanides,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+908,16,R29 - Cyanophosphonates,P(OCC)(OCC)(=O)C#N,CCOP(=O)(C#N)OCC,Valid
+909,6,R30 - Azocyanamides,[N;R0]=[N;R0]C#N,N#CN=N,Valid
+910,7,R31 - Azoalkanals,[N;R0]=[N;R0]CC=O,N=NCC=O,Valid
+911,7,I1 - Aliphatic methylene chains 7 or more long,[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0],CCCCCCC,Valid
+912,7,I3 - Crown ethers,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],OCCOCCO,Valid
+913,2,I4 - Disulphides,SS,SS,Valid
+914,4,I5 - Thiols,[SH],[SH],Valid
+915,17,"I7 - 2,4,5 trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH],Valid
+916,18,"I8 - 2,3,4 trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH],Valid
+917,9,I9 - Hydrazothiourea,N=NC(=S)N,NC(=S)N=N,Valid
+918,4,I10 - Thiocyanate,SC#N,N#CS,Valid
+919,6,I11 - Benzylic quaternary Nitrogen,cC[N+],cC[N+],Valid
+920,9,I13 - Cyanamides,N[CH2]C#N,N[CH2]C#N,Valid
+921,8,I14 - Four membered lactones,C1(=O)OCC1,O=C1CCO1,Valid
+922,19,I15 - Di and Triphosphates,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH],Valid
+923,8,I16 - Betalactams,N1CCC1=O,O=C1CCN1,Valid
+924,16,N1 - Quinones,O=C1[#6]~[#6]C(=O)[#6]~[#6]1,O=C1C~CC(=O)C~C1,Valid
+925,12,N2 - Polyenes,C=CC=CC=CC=C,C=CC=CC=CC=C,Valid
+926,25,N3 - Saponin derivatives,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1,Valid
+927,15,N4 - Cytochalasin derivatives,O=C1NCC2CCCCC21,O=C1NCC2CCCCC21,Valid
+928,14,N5 - Cycloheximide derivatives,O=C1CCCC(N1)=O,O=C1CCCC(=O)N1,Valid
+929,17,N6 - Monensin derivatives,O1CCCCC1C2CCCO2,C1CCC(C2CCCO2)OC1,Valid
+930,55,N7 - Cyanidin derivatives,[OH]c1cc([OH])cc2[O+]=C(C([OH])=Cc21)c3cc([OH])c([OH])cc3,[OH]C1=Cc2c([OH])cc([OH])cc2[O+]=C1c1ccc([OH])c([OH])c1,Valid
+931,14,N8 - Squalestatin derivatives,C12OCCC(O1)CC2,C1CC2CCC(O1)O2,Valid
+932,13,A4,[OH1]C1=NC=NO1,[OH]C1=NC=NO1,Valid
+933,13,A5,[NH1]1C=NOS1=O,O=S1[NH]C=NO1,Valid
+934,20,A6,[OH1]C1=NC(=O)CC1=O,O=C1CC(=O)C([OH])=N1,Valid
+935,17,A7,[OH1]C1NC(=O)C(=O)C1,O=C1CC([OH])NC1=O,Valid
+936,12,A8,[nH1]1ncoc1=O,O=c1[nH]nco1,Valid
+937,13,A9,[OH1]C1=NN=CO1,[OH]C1=NN=CO1,Valid
+938,15,A10,[nH1]1[nH]cnc1=O,O=c1nc[nH][nH]1,Valid
+939,16,A11,[OH1]C1=N[NH1]C=N1,[OH]C1=N[NH]C=N1,Valid
+940,13,A12,[OH1]C1=NOC=C1,[OH]C1=NOC=C1,Valid
+941,12,A13,[nH1]1occc1=O,O=c1cco[nH]1,Valid
+942,11,A14,[OH1]c1oncc1,[OH]c1ccno1,Valid
+943,12,A15,[nH1]1ccc(=O)o1,O=c1cc[nH]o1,Valid
+944,7,A16 - tetrazole,[nH1]nnn,nnn[nH],Valid
+945,7,A17,[nH1](n)nn,nn[nH]n,Valid
+946,16,A18,[OH1]C1=NC(=O)NO1,O=C1NOC([OH])=N1,Valid
+947,16,A19,[OH1]C1=NC(=O)ON1,O=C1N=C([OH])NO1,Valid
+948,18,A20,[nH1]1cnnc1C(F)(F)F,FC(F)(F)c1nnc[nH]1,Valid
+949,18,A21,[nH1]1cnc(n1)C(F)(F)F,FC(F)(F)c1nc[nH]n1,Valid
+950,16,A22,[nH1]1C(=O)CC(=O)O1,O=C1CC(=O)O[nH]1,Valid
+951,16,A23,[OH1]C1=CC(=O)NO1,O=C1C=C([OH])ON1,Valid
+952,16,A24,[OH1]C1=CC(=O)ON1,O=C1C=C([OH])NO1,Valid
+953,26,A25 - benzosulphimide,[NH1]1C(=O)c2ccccc2S1(=O)=O,O=C1[NH]S(=O)(=O)c2ccccc21,Valid
+954,26,A26,[OH1]C1=NS(=O)(=O)c2ccccc21,O=S1(=O)N=C([OH])c2ccccc21,Valid
+955,22,A27,[OH1]C1=NC(=O)c2ccccc21,O=C1N=C([OH])c2ccccc21,Valid
+956,16,A28,[OH1]C1=COC=CC1=O,O=C1C=COC=C1[OH],Valid
+957,13,A29,[OH1]C1=NSN=C1,[OH]C1=NSN=C1,Valid
+958,8,A30 - hyroxamic acid,[OH1]NC(=O),O=CN[OH],Valid
+959,21,A31 - trifluoromethyl sulphonamide,[NH]S(=O)(=O)C(F)(F)F,[NH]S(=O)(=O)C(F)(F)F,Valid
+960,12,A32 - aryl sulphonamide,[NH](c)S(=O)=O,c[NH]S(=O)=O,Valid
+961,6,B1 - primary amine,[NH2][CX4],C[NH2],Valid
+962,6,B2 - secondary amine,[NH]([CX4])[CX4],C[NH]C,Valid
+963,6,B3 - tertiary amine,[NX3]([CX4])([CX4])[CX4],CN(C)C,Valid
+964,8,B7,[nH0;!$(n-C);!$(n(:c)(:c):a)]1ccccc1,c1ccncc1,Valid
+965,7,E4EXC,C(=O)[OH1],O=C[OH],Valid
+966,7,E5EXC,C(=O)[SH1],O=C[SH],Valid
+967,5,E9EXC,P[OH1],[OH]P,Valid
+968,9,E11,c(=O)(~c)~c,c~c(~c)=O,Valid
+969,7,E13 - imides,C(=O)-N-C=O,O=CNC=O,Valid
+970,6,N1 - pimary amines,[NX3H2][CX4],C[NH2],Valid
+971,6,N2 - secondary amines,[NX3H]([CX4])[CX4],C[NH]C,Valid
+972,7,N7EXC,[OH1]C=C,C=C[OH],Valid
+973,4,Acyclic C=C-O,C=[C!r]O,C=CO,Valid
+974,6,Acyl cyanide,N#CC(=O),N#CC=O,Valid
+975,9,Acyl hydrazine,C(=O)N[NH2],[NH2]NC=O,Valid
+976,13,Aniline,c1cc([NH2])ccc1,[NH2]c1ccccc1,Valid
+977,33,Azepane,[CH2R1]1N[CH2R1][CH2R1][CH2R1][CH2R1][CH2R1]1,[CH2]1[CH2][CH2][CH2]N[CH2][CH2]1,Valid
+978,11,Azido group,N=[N+]=[N-],[N-]=[N+]=N,Valid
+979,3,Azo group,N=N,N=N,Valid
+980,38,Azocane,[CH2R1]1N[CH2R1][CH2R1][CH2R1][CH2R1][CH2R1][CH2R1]1,[CH2]1[CH2][CH2][CH2]N[CH2][CH2][CH2]1,Valid
+981,14,Biotin analogue,C12C(NC(N1)=O)CSC2,O=C1NC2CSCC2N1,Valid
+982,6,Conjugated nitrile group,C=[C!r]C#N,C=CC#N,Valid
+983,16,Cumarine,c1ccc2c(c1)ccc(=O)o2,O=c1ccc2ccccc2o1,Valid
+984,9,Cyanamide,N[CH2]C#N,N[CH2]C#N,Valid
+985,8,Cyanohydrins,N#CC[OH],N#CC[OH],Valid
+986,9,Cycloheptane (1),[CR1]1[CR1][CR1][CR1][CR1][CR1][CR1]1,C1CCCCCC1,Valid
+987,9,Cycloheptane (2),[CR1]1[CR1][CR1]cc[CR1][CR1]1,C1CCccCC1,Valid
+988,10,Cyclooctane (1),[CR1]1[CR1][CR1][CR1][CR1][CR1][CR1][CR1]1,C1CCCCCCC1,Valid
+989,10,Cyclooctane,[CR1]1[CR1][CR1]cc[CR1][CR1][CR1]1,C1CCCccCC1,Valid
+990,3,Diazo group,[N!R]=[N!R],N=N,Valid
+991,2,Disulphide,SS,SS,Valid
+992,2,Enamine,[CX3R0][NX3R0],CN,Valid
+993,7,Ester of HOBT,C(=O)Onnn,nnnOC=O,Valid
+994,8,Four member lactones,C1(=O)OCC1,O=C1CCO1,Valid
+995,13,Hydantoin,C1NC(=O)NC(=O)1,O=C1CNC(=O)N1,Valid
+996,8,Hydroxamic acid,C(=O)N[OH],O=CN[OH],Valid
+997,3,Imine,C=[N!R],C=N,Valid
+998,5,Ketene,C=C=O,C=C=O,Valid
+999,10,"Methylidene-1,3-dithiole",S1C=CSC1=S,S=C1SC=CS1,Valid
+1000,11,Michael acceptor (4),C=C(C=O)C=O,C=C(C=O)C=O,Valid
+1001,14,"N-acyl-2-amino-5-mercapto-1,3,4-thiadiazole",s1c(S)nnc1NC=O,O=CNc1nnc(S)s1,Valid
+1002,5,N-hydroxylpyridine,n[OH],n[OH],Valid
+1003,4,N-nitroso,[#7]-N=O,NN=O,Valid
+1004,10,Perfluorinated chain,[CX4](F)(F)[CX4](F)F,FC(F)C(F)F,Valid
+1005,2,Peroxide,OO,OO,Valid
+1006,15,Phenol ester,c1ccccc1OC(=O)[#6],CC(=O)Oc1ccccc1,Valid
+1007,15,Phenyl carbonate,c1ccccc1OC(=O)O,OC(=O)Oc1ccccc1,Valid
+1008,1,Phosphor,P,P,Valid
+1009,6,Polyene,[CR0]=[CR0][CR0]=[CR0],C=CC=C,Valid
+1010,25,Saponine derivative,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1,Valid
+1011,21,Stilbene,c1ccccc1C=Cc2ccccc2,C(=Cc1ccccc1)c1ccccc1,Valid
+1012,10,Sulfonyl cyanide,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+1013,2,Sulfur oxygen single bond,[SX2]O,OS,Valid
+1014,14,Sulphate,OS(=O)(=O)[O-],OS(=O)(=O)[O-],Valid
+1015,2,Sulphur nitrogen single bond,[SX2H0][N],NS,Valid
+1016,15,Thiobenzothiazole (1),c12ccccc1(SC(S)=N2),SC1=Nc2ccccc2S1,Valid
+1017,15,Thiobenzothiazole (2),c12ccccc1(SC(=S)N2),S=C1Nc2ccccc2S1,Valid
+1018,5,Thiol (1),[S-],[SH-],Valid
+1019,4,Thiol (2),[SH],[SH],Valid
+1020,18,Triflate,OS(=O)(=O)C(F)(F)F,OS(=O)(=O)C(F)(F)F,Valid
+1021,3,Triple bond,C#C,C#C,Valid
+1022,5,Deuterium,[2H],[2HH],Valid
+1023,7,C13,[13#6],[13CH4],Valid
+1024,10,2-Chloropyridine,n1c(cccc1)Cl,Clc1ccccn1,Valid
+1025,23,Poly ethers,O[CH2][CH2]O-!@[CH2][CH2]O,O[CH2][CH2]O[CH2][CH2]O,Valid
+1026,2,"Acyclic N-,=N and not N bound to carbonyl or sulfone","[N;!$(N-[C,S]=*)]-,=;!@[N;!$(N-[C,S]=*)]",NN,Valid
+1027,3,Acyclic N-C-N,N-!@[CX4]-!@N,NCN,Valid
+1028,6,"1,2-Dicarbonyl not in ring",O=[CX3]-!@[CX3]=O,O=CC=O,Valid
+1029,27,"Carbamate, t-BOC protected",NC(OC([CH3])([CH3])[CH3])=O,[CH3]C([CH3])([CH3])OC(N)=O,Valid
+1030,20,"Carbamate, Cbz protected",NC(O[CH2]c1ccccc1)=O,NC(=O)O[CH2]c1ccccc1,Valid
+1031,7,Carbamate include di-substitued N,OC(=O)-!@[NX3],NC(O)=O,Valid
+1032,9,N:C-SCH2 groups,[ND1]=C-!@[SX2]-[CH2D2],[CH2]SC=N,Valid
+1033,7,26,N-C(=S)-N,NC(N)=S,Valid
+1034,4,Thio cyanates,S-C#N,N#CS,Valid
+1035,11,Aliphatic ketone not ring and not di-carbonyl,[C;!$(C=*)][C!R](=O)[CH2D2],CC([CH2])=O,Valid
+1036,12,"Aliphatic ester, not lactones",C[C!R](=O)[O!R][CH2D2],CC(=O)O[CH2],Valid
+1037,30,"Long aliphatic chain, 6+",[CH2][CH2][CH2]-!@[CH2][CH2][CH2],[CH2][CH2][CH2][CH2][CH2][CH2],Valid
+1038,3,Acyclic C=N-H,[NH1X2]=[C!R;!$(C(-N)(=[NH1])-N)],C=N,Valid
+1039,2,Acyclic no not nitro,O-!@[N;!$(N(=O)=O);!$([N+](=O)[O-])],NO,Valid
+1040,2,42,S-S,SS,Valid
+1041,3,43,O~O,O~O,Valid
+1042,18,Adamantyl,C12CC3CC(C1)CC(C2)C3,C1C2CC3CC1CC(C2)C3,Valid
+1043,7,Too many cyano groups (>1),C#N.C#N,C#N.C#N,Valid
+1044,15,Too many COOH groups (>1),[CX3](=O)[OH1].[CX3](=O)[OH1],O=C[OH].O=C[OH],Valid
+1045,12,Amino acid,[NH2][CX4]C(=O)O,[NH2]CC(O)=O,Valid
+1046,4,Chlorates,Cl~O,O~Cl,Valid
+1047,5,Filter11_nitrosamin,[NR0]~[NX2]~[OX1],N~N~O,Valid
+1048,6,Filter16_trialkyl_phosphin,[PX3]([#6])([#6])[#6],CP(C)C,Valid
+1049,2,Filter20_hydrazine,[Nv3X3][Nv3X3!H0],NN,Valid
+1050,8,Filter21_cyanhydrin,[NX1]#C[CX4][OH],N#CC[OH],Valid
+1051,14,Filter23_ortho_quinone,C1(C=CC=CC1=O)=O,O=C1C=CC=CC1=O,Valid
+1052,50,Filter33_C10_alkyl,[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2],[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3],Valid
+1053,2,Filter35_PP_bond,P-P,PP,Valid
+1054,3,Filter36_SS_double_bond,S=S,S=S,Valid
+1055,8,Filter37_silicate,[Si]~O,O~[SiH4],Valid
+1056,6,Filter43_michael_acceptor_sp1,C#CC=O,C#CC=O,Valid
+1057,6,Filter51_PN3,N[PX3](N)N,NP(N)N,Valid
+1058,16,Filter53_para_quinones,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1,Valid
+1059,2,Filter56_SS_bond,S-S,SS,Valid
+1060,15,Filter57_polyphenol1,Oc1cc(O)cc(O)c1,Oc1cc(O)cc(O)c1,Valid
+1061,15,Filter58_polyphenol2,Oc1c(O)cc(O)cc1,Oc1ccc(O)c(O)c1,Valid
+1062,3,Filter59_phoshorous_ylide,C=P,C=P,Valid
+1063,3,Filter60_Acyclic_N-S,N!@[SX2],N~S,Valid
+1064,24,Filter66_C4_perfluoralkyl,C(F)(F)C(F)(F)C(F)(F)C(F)(F),FC(F)C(F)(F)C(F)(F)C(F)F,Valid
+1065,14,Filter72_hydrated_di_ketone,C(=O)C([OH])[OH],O=CC([OH])[OH],Valid
+1066,7,Filter73_thio_ketone,CC(=S)C,CC(C)=S,Valid
+1067,7,Filter76_S_ester,CC(=S)O,CC(O)=S,Valid
+1068,20,Filter79_maleimide,[CH]1C(=O)NC(=O)[CH]=1,O=C1[CH]=[CH]C(=O)N1,Valid
+1069,4,Filter86_cyanamide,N#C[#7!$(N(C#N)=C(N)NC)],NC#N,Valid
+1070,3,Filter90_N_double_bond_S,N=!@S,N=S,Valid
+1071,12,Filter93_acetyl_urea,C(=O)!@N!@C(=O)[#7],NC(=O)~N~C=O,Valid
+1072,7,Anhydride,C(=O)OC(=O),O=COC=O,Valid
+1073,26,p-Nitrophenyl ester,C(=O)Oc1ccc([N+]([O-])=O)cc1,O=COc1ccc([N+](=O)[O-])cc1,Valid
+1074,7,HOBT ester,C(=O)Onnn,nnnOC=O,Valid
+1075,12,Aromatic azide,cN=[N+]=[N-],cN=[N+]=[N-],Valid
+1076,6,Azocyanamide,[N;R0]=[N;R0]C#N,N#CN=N,Valid
+1077,8,Cyanohydrin,N#CC[OH],N#CC[OH],Valid
+1078,8,Chloramidine,[Cl]C([C&R0])=N,CC(=N)Cl,Valid
+1079,13,Triacyloxime,C(=O)N(C(=O))OC(=O),O=CON(C=O)C=O,Valid
+1080,6,Benzylic quaternary nitrogen,cC[N+],cC[N+],Valid
+1081,3,Phosphorane,C=P,C=P,Valid
+1082,7,Lawesson reagent derivatives,P(=S)(S)S,SP(S)=S,Valid
+1083,16,Cyanophosphonate,P(OCC)(OCC)(=O)C#N,CCOP(=O)(C#N)OCC,Valid
+1084,4,Thiol,[SH],[SH],Valid
+1085,20,Benzhydrol,[OH1]-C(-c1ccccc1)c2ccccc2,OC(c1ccccc1)c1ccccc1,Valid
+1086,18,Dihydroxybenzene,[OH1]c1ccc([OH1])cc1,[OH]c1ccc([OH])cc1,Valid
+1087,17,"2,3,4-Trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH],Valid
+1088,18,"2,4,5-Trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH],Valid
+1089,7,Azoalkanal,[N;R0]=[N;R0]CC=O,N=NCC=O,Valid
+1090,9,Hydrazothiourea,N=NC(=S)N,NC(=S)N=N,Valid
+1091,13,Hemiacetal,[#6]-O[CH1](-[#6])[OH1],CO[CH](C)[OH],Valid
+1092,8,Ester,[#6]-C(=O)O-[#6],COC(C)=O,Valid
+1093,3,Imine 3,C=[NH],C=N,Valid
+1094,7,Thioketone,CC(=S)C,CC(C)=S,Valid
+1095,8,Thionoester,COC(=S)C,COC(C)=S,Valid
+1096,7,Thioamide,CC(=S)N,CC(N)=S,Valid
+1097,6,Long chain hydrocarbon,[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0],CCCCCC,Valid
+1098,10,Isonitrile,[N+]#[C-],[C-]#[NH+],Valid
+1099,4,Thiocyanate,SC#N,N#CS,Valid
+1100,21,Dye 22,NS(=O)(=O)c1cccc([#7])c1,Nc1cccc(S(N)(=O)=O)c1,Valid
+1101,6,Dye 2,OCccCO,OCccCO,Valid
+1102,2,Disulfide,SS,SS,Valid
+1103,11,Michael acceptor 5,N#CC(=C)C#N,C=C(C#N)C#N,Valid
+1104,6,Oxalyl,O=C-&!@C=O,O=CC=O,Valid
+1105,15,Quaternary nitroxy,C[N+](-[O-])(C)C,C[N+](C)(C)[O-],Valid
+1106,19,Di/triphosphate,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH],Valid
+1107,10,Phosphoramide,NP(=O)(N)N,NP(N)(N)=O,Valid
+1108,18,Phenalene,c1(c)c2c(c)cccc2ccc1,cc1cccc2cccc(c)c12,Valid
+1109,26,Dye 4,c12ccccc1C(=O)c3ccccc3C2=O,O=C1c2ccccc2C(=O)c2ccccc21,Valid
+1110,28,Dye 8,c12cccc(C(=O)N(-&!@C)C(=O)3)c2c3ccc1,CN1C(=O)c2cccc3cccc(c23)C1=O,Valid
+1111,8,Propiolactone,C1(=O)OCC1,O=C1CCO1,Valid
+1112,8,b-Lactam,N1CCC1=O,O=C1CCN1,Valid
+1113,14,Cycloheximide,O=C1CCCC(N1)=O,O=C1CCCC(=O)N1,Valid
+1114,25,Saponin,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1,Valid
+1115,17,Monensin,O1CCCCC1C2CCCO2,C1CCC(C2CCCO2)OC1,Valid
+1116,14,Squalestatin,C12OCCC(O1)CC2,C1CC2CCC(O1)O2,Valid
+1117,57,Cyanidin,[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3,[OH]C1=C(c2ccc([OH])c([OH])c2)[O+]=c2cc([OH])cc([OH])c2C1,Valid
+1118,15,Cytochalasin,O=C1NCC2CCCCC21,O=C1NCC2CCCCC21,Valid
+1119,28,"2,2-Dimethyl_4,5-dicarboxy_dithiole",C1(C)(C)SC(C(=O)O)=C(C(=O)O)S1,CC1(C)SC(C(O)=O)=C(C(O)=O)S1,Valid
+1120,17,"2,3,4_trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH],Valid
+1121,18,"2,3,5_trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH],Valid
+1122,7,Acid_anhydrides,C(=O)OC(=O),O=COC=O,Valid
+1123,20,Acridine,c1c2cc4ccccc4nc2ccc1,c1ccc2nc3ccccc3cc2c1,Valid
+1124,6,Acyl_cyanide,C(=O)-C#N,N#CC=O,Valid
+1125,19,Aliphatic_triflate,COS(=O)(=O)C(F)(F)F,COS(=O)(=O)C(F)(F)F,Valid
+1126,12,Alkylenamine,"[C;H1$(C([#6;!$(C=O)])),H0$(C([#6;!$(C=O)])[#6;!$(C=O)])]=[CH1]!@N([#6;!$(C(=O))])[#6;!$(C(=O))]",CN(C)~[CH]=C,Valid
+1127,28,Amino_naphtalimide,c1(N)ccc(C(=O)NC3(=O))c(c3ccc2)c21,Nc1ccc2c3c(cccc13)C(=O)NC2=O,Valid
+1128,4,Aminonitrile,NC#N,NC#N,Valid
+1129,13,Azanitrone,N=[N+]([O-])C,C[N+](=N)[O-],Valid
+1130,7,Azoalkanals,[N;R0]=[N;R0]CC=O,N=NCC=O,Valid
+1131,21,Azobenzene,c1ccccc1[N!r]=[N!r]c2ccccc2,c1ccc(N=Nc2ccccc2)cc1,Valid
+1132,14,Biotin_analogue,C12C(NC(N1)=O)CSC2,O=C1NC2CSCC2N1,Valid
+1133,14,Crown_ether_12cro4,O1CCOCCOCCOCC1,C1COCCOCCOCCO1,Valid
+1134,17,Crown_ether_15cro5,O1CCOCCOCCOCCOCC1,C1COCCOCCOCCOCCO1,Valid
+1135,20,Crown_ether_16cro6,O1CCOCCOCCOCCOCCOCC1,C1COCCOCCOCCOCCOCCO1,Valid
+1136,7,Crown_ethers,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],OCCOCCO,Valid
+1137,19,Di_and_triphosphates,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH],Valid
+1138,6,Diacetylene,C#CC#C,C#CC#C,Valid
+1139,11,Diazoalkane,C=[N+]=[N-],C=[N+]=[N-],Valid
+1140,7,Diazonium_salt,[N+]#N,N#[NH+],Valid
+1141,15,Diene,C!@=[CH1]-C!@=[CH1]-[CX3](=O),C~[CH]C~[CH]C=O,Valid
+1142,7,Dithiocarbamate,NC(=S)S,NC(S)=S,Valid
+1143,10,Dithiole-2-thione,S1SC=CC1=S,S=C1C=CSS1,Valid
+1144,10,Dithiole-3-thione,S1C=CSC1=C,C=C1SC=CS1,Valid
+1145,3,Dithiomethylene_acetal,S[C;!$(C=*)]S,SCS,Valid
+1146,6,Enyne,C=!@CC#C,C#CC=C,Valid
+1147,7,Ester_of_HOBT,C(=O)Onnn,nnnOC=O,Valid
+1148,30,Fluorescein,c1cc(O)cc(OC(=CC(=O)C=C3)C3=C2)c12,Oc1ccc2c(c1)OC1=CC(=O)C=CC1=C2,Valid
+1149,8,Fluorinated_carbon_1,C(C(CF)F)F,FCC(F)CF,Valid
+1150,10,Fluorinated_carbon_2,C(C(F)F)(F)F,FC(F)C(F)F,Valid
+1151,8,Four_member_lactones,C1(=O)OCC1,O=C1CCO1,Valid
+1152,3,Geminal_amines,[NH1;!r][CX4][NH1;!r],NCN,Valid
+1153,7,Geminal_dinitriles,N#CCC#N,N#CCC#N,Valid
+1154,14,Imidazolium,c1[n+]([#6])ccn1([#6]),Cn1cc[n+](C)c1,Valid
+1155,7,Lawesson_reagent_derivatives,P(=S)(S)S,SP(S)=S,Valid
+1156,4,Nitrosamine,N-[N;X2](=O),NN=O,Valid
+1157,8,N-oxide_aliphatic,[N+!$(N=O)][O-X1],[N+][O-],Valid
+1158,3,N-S (not sulfonamides),[#6][S!$(S(~[OD1])~[OD1])][N;H0],CSN,Valid
+1159,9,Orthoester,C(O)(O)[OH],OC(O)[OH],Valid
+1160,20,O-tertbutylphenol,c1c([OH1])c(C(C)(C)C)ccc1,CC(C)(C)c1ccccc1[OH],Valid
+1161,13,Oxobenzothiepine,C1(=O)C=CCSC=C1,O=C1C=CCSC=C1,Valid
+1162,3,PCP,PCP,PCP,Valid
+1163,25,Pentafluorophenyl_esters,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F,Valid
+1164,26,Phenanthrene,c12cccc3c1c4c(cc3)cccc4cc2,c1cc2ccc3cccc4ccc(c1)c2c34,Valid
+1165,13,Phenylester,C(=O)!@Oc1ccccc1,O=C~Oc1ccccc1,Valid
+1166,12,Phosphonate_esters,[#6]P(=O)(~O)O[#6],COP(C)(=O)~O,Valid
+1167,10,Phosphoramides,NP(=O)(N)N,NP(N)(N)=O,Valid
+1168,12,Polyenes,C=CC=CC=CC=C,C=CC=CC=CC=C,Valid
+1169,11,Polyene_chain_between_aromatics,cC=CC=CC=Cc,cC=CC=CC=Cc,Valid
+1170,8,Polyines,CC#CC#CC,CC#CC#CC,Valid
+1171,20,Polynuclear_aromatic_1,c1cccc(cc(cccc2)c2c3)c13,c1ccc2cc3ccccc3cc2c1,Valid
+1172,22,Polynuclear_aromatic_2,c1cccc(c(cccc2)c2cc3)c13,c1ccc2c(c1)ccc1ccccc12,Valid
+1173,26,Pyrene_fragments,c1c2cccc3c2c4c(cc3)cccc4c1,c1cc2ccc3cccc4ccc(c1)c2c34,Valid
+1174,11,Pyrylium,c1ccc[o+]c1,c1cc[o+]cc1,Valid
+1175,3,S=N (not_ring),[S;R0]=[N;R0],N=S,Valid
+1176,9,Sulfonate_ester,O=[SX4](=O)OC,COS(=O)=O,Valid
+1177,10,Sulfonyl_cyanide,S(=O)(=O)C#N,N#CS(=O)=O,Valid
+1178,3,Sulphur_nitrogen_single_bond,[SX2H0]!@[N],N~S,Valid
+1179,9,Tetraazinane,C1NNC=NN1,C1NNC=NN1,Valid
+1180,14,Thiophosphothionate,"P(=S)(-[S;H1,H0$(S(P)C)])(-[O;H1,H0$(O(P)C)])(-N(C)C)",CN(C)P(O)(=S)S,Valid
+1181,15,Triazole,c1cnnn1!@C!@[NH1][#6],C[NH]~C~n1ccnn1,Valid
+1182,29,Triphenyl_boranyl,B(c1ccccc1)(c2ccccc2)c3ccccc3,c1ccc(B(c2ccccc2)c2ccccc2)cc1,Valid
+1183,32,Triphenyl_silyl,[Si](c1ccccc1)(c2ccccc2)(c3ccccc3),c1ccc([Si](c2ccccc2)c2ccccc2)cc1,Valid
+1184,17,Vinyl_sulphone,"[#6][CH1]!@=[CH1][S;H1,H0$(S(C)C)](=O)(=O)",C[CH]~[CH]S(=O)=O,Valid
+1185,11,Sulphates,[#6]S(=O)(=O)O,CS(O)(=O)=O,Valid
+1186,14,Tropone,C1C(=O)C=CC=CC=1,O=C1C=CC=CC=C1,Valid
+1187,3,Thiocarbonyl_group,C=S,C=S,Valid
+1188,3,Enamine_like,C=[NH],C=N,Valid
+1189,14,Trifluroacetate_amide,FC(F)(F)C(=O)N,NC(=O)C(F)(F)F,Valid
+1190,4,Triple_bond,[#6]C#[CH],CC#C,Valid
+1191,15,Oxy-amide,[#6]C(=O)!@C!@C(=O)N,CC(=O)~C~C(N)=O,Valid
+1192,12,Pyranone,O=C1C=COC=C1,O=C1C=COC=C1,Valid
+1193,17,Coumarin,c1cc2C=CC(=O)Oc2cc1,O=C1C=Cc2ccccc2O1,Valid
+1194,8,Aminothiazole,s1ccnc1[N!H0],Nc1nccs1,Valid
+1195,9,Thiazolidinone,O=C1CSCN1,O=C1CSCN1,Valid
+1196,14,Thiomorpholinedione,N1C(=O)CSCC1=O,O=C1CSCC(=O)N1,Valid
+1197,12,Oxepine,O1C=CC=CC=C1,C1=CC=COC=C1,Valid
+1198,15,Phenylethene,c1ccccc1!@[CH]=!@[C!H0],C=[CH]~c1ccccc1,Valid
+1199,3,Ethene,C=[CH2],C=C,Valid
+1200,7,Cyclobutene,C1CC=C1,C1CC=C1,Valid
+1201,1,Metal_carbon_bond,"[#6;$([#6]~[#3,#11,#12,#13,#19,#20,#26,#27,#28,#29,#30])]",C,Valid
+1202,17,Aromatic_N-oxide_more_than_one,[n+][O-X1].[n+][O-X1],[n+][O-].[n+][O-],Valid
+1203,21,Nitro_more_than_one,[N+](=O)[O-].[N+](=O)[O-],O=[N+][O-].O=[N+][O-],Valid
+1204,4,Sulphur atom (1),[SX2H1],[SH],Valid
+1205,1,Sulphur atom (6),[sX2r5],s,Valid
+1206,1,sp3 hybridized carbon atoms (10),"[CX4;CH1,CH2;!$([CX4][NX3H1][C]=[O])]",C,Valid
+1207,1,sp3 hybridized carbon atoms (11),[CX4H3;!$([CX4][NX3H1][C]=[O])],C,Valid
+1208,1,Nitrogen atoms (7),[nr5H0],n,Valid
+1209,27,SA01,[#6]-1-[#6]-[#6]-[#6]-4-[#6](-[#6]-1)-[#6]-2-[#6](-[#6]-3-[#6](-[#6]-[#6]-2)-[#6]-[#6]-[#6]-3)-[#6]-[#6]-4,C1CCC2C(C1)CCC1C3CCCC3CCC21,Valid
+1210,16,SA03,c1cc-2c(cc1)-[#6]-[#6]-[#6](-[#6]-2-[#6])-[#6],CC1CCc2ccccc2C1C,Valid
+1211,25,SA04,c1cc(ccc1)-[#6]=[#6]-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(C=Cc2ccccc2)cc1,Valid
+1212,24,SA05,c1cc(ccc1)-[#6]-[#6]-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(CCc2ccccc2)cc1,Valid
+1213,31,SA07,c1cc(ccc1)-[#6](=[#6]-c2ccccc2)-c3ccccc3,c1ccc(C=C(c2ccccc2)c2ccccc2)cc1,Valid
+1214,25,SA11,[#6]-2(=[#6]-c1ccccc1-[#8]-[#6]-2=[#8])-c3ccccc3,O=C1Oc2ccccc2C=C1c1ccccc1,Valid
+1215,24,SA12b,[#8]=[#6](-c1ccccc1)-[#6]=[#6]-c2ccccc2,O=C(C=Cc1ccccc1)c1ccccc1,Valid
+1216,27,SA15c,c1cc(ccc1-[#8]-[#1])-[#6](-c2ccccc2)=[#8],[H]Oc1ccc(C(=O)c2ccccc2)cc1,Valid
+1217,27,SA16,c1cc(ccc1)-[#6](-c2ccccc2)=[#6](-[Cl])-[Cl],ClC(Cl)=C(c1ccccc1)c1ccccc1,Valid
+1218,20,SA17,c1cc(ccc1)-[#6](-c2ccccc2)-[#6],CC(c1ccccc1)c1ccccc1,Valid
+1219,19,SA18,c1c(cccc1)-c2ccccc2,c1ccc(-c2ccccc2)cc1,Valid
+1220,19,SA19,c1c(cccc1)-c2ccccc2-[Cl],Clc1ccccc1-c1ccccc1,Valid
+1221,23,SA20c,c1c(cccc1)-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(-c2ccccc2)cc1,Valid
+1222,22,SA21,c1cc-3c(cc1)-[#8]-c2ccccc2-[#8]-3,c1ccc2c(c1)Oc1ccccc1O2,Valid
+1223,22,SA23,c1cc(c(cc1)-[#6](=[#8])-[#8]-[#6])-[#6](-[#8]-[#6])=[#8],COC(=O)c1ccccc1C(=O)OC,Valid
+1224,21,SA24,c1c(ccc(c1)-[#8]-[#1])-[#6](-[#8]-[#6])=[#8],[H]Oc1ccc(C(=O)OC)cc1,Valid
+1225,16,SA25c,[#8](-[#6])-c1ccc(cc1)-[#8]-[#1],[H]Oc1ccc(OC)cc1,Valid
+1226,27,SA30a,c1cc(ccc1-[Cl])-[#8]-c2ccc(cc2-[Cl])-[Cl],Clc1ccc(Oc2ccc(Cl)cc2Cl)cc1,Valid
+1227,32,SA30b,c1cc(ccc1-[#7](=[#8])=[#8])-[#8]-c2ccc(cc2-[Cl])-[Cl],O=N(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,Valid
+1228,34,SA31c,c1cc(ccc1-[#8]-[#1])-[#6]-[#7]-3-[#6](-c2ccccc2-[#6]-3=[#8])=[#8],[H]Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1,Valid
+1229,20,SA32a,c1cc(ccc1)-[#8]-[P](=[#8])(-[#8]-[#6])-[#8]-[#6],COP(=O)(OC)Oc1ccccc1,Valid
+1230,20,SA32b,c1cc(ccc1)-[#8]-[P](=[#16])(-[#8]-[#6])-[#8]-[#6],COP(=S)(OC)Oc1ccccc1,Valid
+1231,16,SA34a,[#8](-[#1])-c1ccc(cc1)-[#6]-[#6],[H]Oc1ccc(CC)cc1,Valid
+1232,22,SA34d,[#8](-[#1])-c1ccc(cc1)-[#6](-[#6])(-[#6])-[#6],[H]Oc1ccc(C(C)(C)C)cc1,Valid
+1233,22,SA35,c12ccc3c(c1cccc2)cccc3,c1ccc2c(c1)ccc1ccccc12,Valid
+1234,21,SA37,c1c(cccc1)-[#7]-2-[#6](=[#8])-[#6]-[#6]-[#6]-2=[#8],O=C1CCC(=O)N1c1ccccc1,Valid
+1235,14,SA38,[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1,C1CCCCCCCCCCC1,Valid
+1236,17,SA39,[#6]-[#6]-[#6]-[#6]-[#6]-c1cccc(c1)-[#8]-[#6],CCCCCc1cccc(OC)c1,Valid
+1237,17,SA40,[#6]-[#6]-[#6]-[#6]-[#6]-c1ccc(cc1)-[#8]-[#6],CCCCCc1ccc(OC)cc1,Valid
+1238,32,SA41,c1c(cccc1-[#6](-[F])(-[F])-[F])-[#7](-[#6](=[#8])-[#1])-[#1],[H]C(=O)N([H])c1cccc(C(F)(F)F)c1,Valid
+1239,20,SA43,c1c(cccc1)-[#6]-[#8]-c2ccccc2,c1ccc(COc2ccccc2)cc1,Valid
+1240,12,SA46,[#6]-1-2-[#6]=[#6]-[#6](-[#6]-1)-[#6]-[#6]-2,C1=CC2CCC1C2,Valid
+1241,11,SA47,[#6]-1-2-[#6]-[#6]-[#6](-[#6]-1)-[#6]-[#6]-2,C1CC2CCC1C2,Valid
+1242,19,SA48,c1(c(cccc1)-[#8]-c2ccccc2)-[Br],Brc1ccccc1Oc1ccccc1,Valid
+1243,15,SA49,c1-2c(cccc1)-[#6]-[#6]-[#6]-2,c1ccc2c(c1)CCC2,Valid
+1244,6,Primary amines (strict),"[NX3H2][CX4&!$([CX4]([NH2])[O,N,S,P])]",C[NH2],Valid

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Experiments/BBBP/running utils/vocab.csv ADDED Viewed

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Experiments/E. Coli Iteration Outputs/fsr/iter 0/maccs iter 0.png ADDED Viewed

Experiments/E. Coli Iteration Outputs/fsr/iter 1/iter1 probab fsr.png ADDED Viewed

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Experiments/E. Coli Iteration Outputs/fsr/iter 1/iter1_fsr.csv ADDED Viewed

	@@ -0,0 +1,101 @@

+SMILES,Predicted_activity,Probability
+CC[N+](C)(C)CN=C(N)n1cccn1,0,0.9303532242774963
+Oc1ccc(O)c(Oc2cccc3ccccc23)c1O,0,0.9945589900016785
+CC1CC(O)C(N)C(N)=C(O)C(O)C(O)=C(O)C1C,0,0.997199535369873
+COS12C=CC=C1N=C1C=CC=CN1C2,0,0.9973708391189575
+CCCc1ccccc1OC,0,0.9988859295845032
+CC1CC2C3CCC(=C(O)C(O)C(N)=C1C2O)C(O)CC3,0,0.9972715973854065
+CC1CC2(N1)OCC(=O)C(C)C(=O)C(C(=O)[O-])=C(N)C2O,0,0.9896034002304077
+CC(=O)Oc1ccc(O)c2cccnc12,0,0.9876699447631836
+COc1c2cccccc-2c2ccccc12,0,0.9984238147735596
+CC1CCN(c2cc3c(O)c(C(=O)O)cn(C(=O)O)c-3n2)CC1,0,0.6152997612953186
+[C-]c1cccc[n+]1CCCCCCCCCCCCCCCC,0,0.9819117784500122
+CCCCCCCCCCCCCCCCn1cc(C)cc1C,0,0.9689577221870422
+[C+]CC[N+](C)(C)CCCCCCCCCCCCCCCC,0,0.9929034113883972
+CC(C)CC(C)C(C)(C)NC(=O)N[N+](=O)O,0,0.9988440275192261
+O=C1C=C2C(=O)NC2N1,0,0.9785485863685608
+CCCCCCCCCCCCCCCC[n+]1ccccc1[N+],0,0.8296159505844116
+COc1cc2ccccc2c2ccccc12,0,0.9960561990737915
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