| SMILES,y | |
| CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1,1.265713811 | |
| Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1,0.460897843 | |
| CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,-0.063486258 | |
| CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1,0.549861188 | |
| COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,0.685562611 | |
| CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1,0.622421274 | |
| CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1,0.918868743 | |
| N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,0.312177356 | |
| CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,-0.639532816 | |
| C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,1.240049772 | |
| NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1,0.686814955 | |
| Cc1ccc(NC(=O)CN2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)cc1F,0.360971884 | |
| CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0.047274867 | |
| CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,-1.638272164 | |
| CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,2.0 | |
| CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,-0.266802735 | |
| CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,-0.325138859 | |
| COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,1.574609941 | |
| CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,0.593618308 | |
| O=C(NC1CCNCC1)c1ccc2[nH]ncc2c1,1.92695435 | |
| CC(=O)Nc1ncc(CN2CCCC[C@@H]2C)s1,1.923109252 | |
| Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,-0.08249449 | |
| CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1,0.584331224 | |
| Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,1.077985291 | |
| COCCNC(=O)c1ccnc(C2CCNCC2)c1,2.0 | |
| O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl,1.868168158 | |
| Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1,0.637289548 | |
| CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1,1.146840934 | |
| CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1,1.555686814 | |
| Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1,-0.185752404 | |
| Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,1.364100521 | |
| CC(C)NCC(O)COc1cccc2ccccc12,1.347759218 | |
| C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,-0.139063379 | |
| C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,-0.208309351 | |