| SMILES,y | |
| C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1.991815076 | |
| Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,0.623352682 | |
| Cc1ccc(OCC2(O)CCN(CC3(O)CCN(c4ccccc4C)CC3)CC2)cc1,-0.040481623 | |
| NC1CCCC(C(=O)Nc2ccc3[nH]ncc3c2)C1,2.0 | |
| Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1,-0.370590401 | |
| C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C,1.828227965 | |
| C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,-0.403402904 | |
| CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.439332694 | |
| Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,1.559583476 | |
| N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,0.630986911 | |
| O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,0.526080692 | |
| NC1CCCC(C(=O)Nc2cccc(N3CCNC3=O)c2)C1,1.763113391 | |
| CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,-0.449771647 | |
| O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1,1.222560409 | |
| CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,1.106122874 | |
| CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,0.975753389 | |
| Cc1nc2cc(C(=O)NC34CCCC3NCC4)ccc2c(=O)[nH]1,1.866494097 | |
| Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)CC(=O)N(C)C)cc1,-0.053056729 | |
| Cc1c(F)cccc1NC(=O)CN1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12,0.595275712 | |
| Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,1.122707254 | |
| CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,1.249124949 | |
| CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,-0.580044252 | |
| Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1,0.850401148 | |
| Cc1ccc(NC(=O)CN2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)cc1F,-0.137272472 | |
| NC[C@H]1CC[C@@H](C(=O)Nc2ccc3[nH]ncc3c2)O1,1.981999714 | |
| NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1,0.699837726 | |
| CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0.731266349 | |
| CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12,0.681693392 | |
| Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1,1.642246824 | |
| CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,1.199947058 | |
| COc1nn(C)cc1C(=O)Nc1cccc2cnccc12,1.504729052 | |
| CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2)CC1,0.250420002 | |
| N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,0.402433346 | |
| O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1,0.262925469 | |
| O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,1.850223373 | |
| O=C(NC1CCNCC1)c1ccc2cn[nH]c2c1,2.0 | |
| Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1,0.180699201 | |
| C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,1.188253327 | |
| C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,0.838502776 | |