smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CCN([C@@H](C)c1cc2ccccc2o1)S(=O)(=O)c1cnn([C@@H]2CCOC2)c1 | 152,132,223 | [C][C][N][Branch2][Ring1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][=Ring1][#Branch2] |
C#CC[C@@H](CNc1ccn2nncc2c1)C1CC1 | 2,075,952,419 | [C][#C][C][C@@H1][Branch1][S][C][N][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C][C][Ring1][Ring1] |
COc1cc(C(=O)N2CC[C@@]3(C2)CN(C(=O)c2c(C)cccc2C)CCO3)ccc1[N+](=O)[O-] | 1,785,182,988 | [C][O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][O][Ring1][P][=C][C][=C][Ring2][Ring1][N][N+1][=Branch1][C][=O][O-1] |
COC(=O)[C@@H]1CCN(C(=O)C2CCC(NC(=O)CC3CCCC3)CC2)[C@H](C)C1 | 886,362,298 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C][C@H1][Branch1][C][C][C][Ring2][Ring1][Branch2] |
COc1ccc(OC2CCN(C(=O)CCCOC3CCOCC3)CC2)cc1 | 864,921,347 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] |
N#CCCNCc1ccc(OC(F)F)cn1 | 578,436,468 | [N][#C][C][C][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2] |
CC(C)(C)C1CC([C@@]2(C#N)COCC2=O)C1 | 1,987,392,256 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][=N][C@@][Branch1][Ring1][C][#N][C][O][C][C][Ring1][#Branch1][=O][C][Ring1][N] |
COC(=O)c1ccc(OC)cc1NC(=O)C(=O)NCc1cnccc1C(C)(C)C | 591,038,510 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CC[S@](=O)CCn1c(-c2ccc[nH]2)nnc1N1C[C@@H](c2ccccc2)C[C@@H]1C | 1,696,517,545 | [C][C][S@][=Branch1][C][=O][C][C][N][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][O][C] |
COc1cc(C#N)cc(Cl)c1OC(=O)c1c(Cl)cnn1C | 1,523,004,603 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C] |
C[C@@H]1CN(C(=O)c2ccc(CNC(=O)N3[C@H]4CCC[C@H]3CC4)cc2)C[C@@H](C)O1 | 333,487,752 | [C][C@@H1][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][O] |
COCCON=Cc1sccc1OC | 764,696,613 | [C][O][C][C][O][N][=C][C][S][C][=C][C][=Ring1][Branch1][O][C] |
Cc1cccc2nc(CCNC(=O)c3ccc(N4C[C@@H](C)O[C@H](C)C4)cc3)cn12 | 1,531,061,860 | [C][C][=C][C][=C][C][=N][C][Branch2][Ring1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][=C][=C][N][Ring2][Ring1][N][Ring2][Ring1][Branch2] |
C=C1CCC(C[C@H](NN)c2ncccn2)CC1 | 724,573,713 | [C][=C][C][C][C][Branch1][#C][C][C@H1][Branch1][Ring1][N][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S] |
CC[C@H](C)c1nnc(N2CCC[C@@H]2[C@H]2CCCO2)n1Cc1cnccc1OC | 1,752,770,737 | [C][C][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][#C][N][C][C][C][C@@H1][Ring1][Branch1][C@H1][C][C][C][O][Ring1][Branch1][N][Ring1][#C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C] |
CC(C)C#CC(=O)NCCCN(C(=O)[C@@H](C)c1ccco1)C1CC1 | 1,720,653,318 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1] |
C=CCCOCC(=O)NC[C@H]1CCCC[C@H]1NC(=O)c1cocc1C | 1,584,425,498 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=C][Ring1][Branch1][C] |
CN(C)C(=O)c1cc(NC(=O)C(=O)N[C@H]2CCc3c(Cl)cccc32)ccn1 | 124,271,177 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][=Branch1] |
COCc1ccc(/C=C2\C(=O)c3cccc4c3[C@H]2CCC4)cc1 | 763,288,687 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][\C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] |
Cc1ccc([C@H](NC(=O)[C@H]2CN(C)C(=O)c3ccccc32)c2ccccn2)cc1 | 373,458,127 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
CC(C)[C@H]1CN(c2nnc(Cc3ccco3)n2C[C@@H]2CCOC2)CCS1 | 1,343,997,295 | [C][C][Branch1][C][C][C@H1][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][S][Ring2][Ring1][#Branch1] |
O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)N1CCCCCC1 | 38,786,564 | [O][=C][Branch2][Ring1][S][C][S][C][=N][C][=Branch1][C][=O][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][C][C][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] |
O=C(CCCF)NC[C@]12CCC[C@H]1N(Cc1ccccc1-c1nn[nH]n1)CC2 | 1,592,836,451 | [O][=C][Branch1][Branch1][C][C][C][F][N][C][C@][C][C][C][C@H1][Ring1][Branch1][N][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][C][Ring2][Ring1][Ring2] |
C#CCN1CCC[C@@H]([C@@H]2CCCCN2C(C)=O)C1 | 1,053,053,969 | [C][#C][C][N][C][C][C][C@@H1][Branch1][=C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#C] |
Cc1ccc(NC(=O)CCN2CCOC[C@@H]2CC(=O)c2cccs2)cc1F | 1,645,337,410 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][F] |
O=S(=O)(Nc1nccs1)c1cccc(NCc2cnc3ccccc3n2)c1 | 1,652,413,292 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][N][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][C] |
Cc1ccn2c(=O)cc(COC(=O)Cc3coc(-c4cccs4)n3)nc2c1 | 730,056,427 | [C][C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2] |
CCOC(=O)[C@@H]1CCCN(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1 | 726,877,684 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Branch2] |
O=C(NC[C@H]1CSCCN1Cc1ccccc1)N[C@@H]1CCc2n[nH]cc2C1 | 369,357,049 | [O][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][S][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring1][=Branch2] |
CS(=O)(=O)Cc1cccc(CNC(=O)C(=O)N2CCC[C@@H]2CN2CCOCC2)c1 | 519,199,933 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] |
Cc1cn(CC(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)CCn2cncn2)c(=O)nc1O | 1,802,810,350 | [C][C][=C][N][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Ring2][Ring1][N][O] |
C=C(C)C[C@H](C)C(=O)N1CC[C@@H]1CNC(=O)c1ccc(F)cc1F | 1,285,897,251 | [C][=C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
C=CC[C@H](CC1CCC1)OCCN | 2,242,335,551 | [C][=C][C][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][O][C][C][N] |
C[C@@H]1CCC[C@H](CNC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)C1 | 484,562,936 | [C][C@@H1][C][C][C][C@H1][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][S][C][Ring2][Ring1][N] |
CC[C@H]1CC[C@H](C(=O)N2CC[C@@H](CNC(=O)C3(c4cccc(Cl)c4)CC3)[C@H]2c2cccnc2)CC1 | 1,809,473,418 | [C][C][C@H1][C][C][C@H1][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][P] |
C#CC[C@H]1CCCN(C(=O)[C@@]23CCC(=O)N2c2ccccc2S3)C1 | 843,679,347 | [C][#C][C][C@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][Ring2][Ring1][Branch1] |
CCCC[C@@H](CNCc1cccc(OC)c1)NC(=O)C#CC1CC1 | 1,675,222,870 | [C][C][C][C][C@@H1][Branch1][S][C][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1] |
O=C(CNC(=O)[C@]1(O)CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1F | 529,877,537 | [O][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
C[C@H](c1ccc(F)c(F)c1)N(C)S(=O)(=O)c1cccc(C(=O)N(C)C)c1 | 96,997,098 | [C][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] |
Cn1cnc(NC(=O)C(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)n1 | 815,368,212 | [C][N][C][=N][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][C][Ring1][P][=N][Ring2][Ring1][O] |
CC[C@H]1CCN(c2nnc(-c3ccccc3OC)n2CCC(=O)NC(C)(C)C)C1 | 1,709,296,801 | [C][C][C@H1][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][O] |
CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CC[C@H](CN)C2)c1 | 825,196,518 | [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][=C][Ring1][P] |
Cc1nc2ccc(C(=O)OCC(=O)N[C@@H]3CCOc4ccccc43)cc2nc1C | 749,657,962 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1][N][=C][Ring2][Ring1][O][C] |
Cc1ccc(-n2ccnc2)c(C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)c1 | 446,598,186 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=C][Ring2][Ring1][O] |
CC(C)CNC(=O)[C@@H](C)OC(=O)c1cc(O)nc2c(Br)cccc12 | 750,571,594 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][N][Ring1][#Branch1] |
Cc1c(NC(=O)OC(C)(C)C)cccc1NC(=O)C(=O)NCc1cncn1C | 861,864,755 | [C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][Ring1][Branch1][C] |
CC(C)NC(=O)c1nnc(N2C[C@H](C)OC(C)(C)C2)n1C[C@H]1CCCC1(C)C | 1,608,323,431 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][C][N][C][C@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][N][Ring1][=C][C][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
COCCN(Cc1ccco1)C(=O)C(=O)Nc1cccc(N2CCCC2=O)c1 | 299,013,717 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] |
NS(=O)(=O)N1CCN([C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1 | 504,124,101 | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#C][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring1][S][=O][C][C][Ring2][Ring1][#Branch1] |
C[C@]1(c2ccccc2)CCCN(C(=O)C(=O)Nc2cccc3c2CCNC3)CC1 | 576,130,612 | [C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][C][Ring2][Ring1][N] |
Cc1oncc1C(=O)N1C[C@@H](CN2CCC(N(C3CC3)S(C)(=O)=O)CC2)CCC1=O | 1,853,757,476 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][N][C][N][C][C][C][Branch1][P][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=C][C][C][C][Ring2][Ring1][Branch1][=O] |
CCCNC(=O)CCn1c(CCCc2ccccc2)nnc1N1CCN[C@H](C)C1 | 1,577,542,236 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=C][N][C][C][N][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
COc1cc(C(=O)NCCN2CCCc3ccccc32)ccc1C#N | 822,482,019 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch1][C][#N] |
O=C(c1csc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCN[C@@H](Cc2ccccc2)C1 | 1,635,169,512 | [O][=C][Branch2][Ring1][=Branch2][C][=C][S][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring1][=C][N][C][C][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCc1nnc([C@@H]2COc3ccccc3O2)o1 | 1,322,081,451 | [O][=C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][=N][N][=C][Branch1][#C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][O][Ring1][#C] |
COc1ccccc1[C@H](CO)NC(=O)N[C@H](C)c1nc(C2CCCCC2)no1 | 531,467,678 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring1][O] |
O=C(Nc1cc([C@H]2CCCCN2C(=O)[C@@H]2C[C@H]2c2ccccc2)[nH]n1)c1cc2sccc2s1 | 1,819,028,913 | [O][=C][Branch2][Ring2][=Branch1][N][C][C][=C][Branch2][Ring1][#Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][=Branch1][C][=C][C][S][C][=C][C][=Ring1][Branch1][S][Ring1][Branch2] |
COCCCn1c(-c2ccc(OC)cc2)nc2oc3ccccc3c(=O)c2c1=O | 2,205,592 | [C][O][C][C][C][N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][Ring2][Ring1][#Branch1][=O] |
C[C@H](Oc1cccc(OS(=O)(=O)c2ccccc2C(C)(C)C)c1)C(N)=O | 758,459,697 | [C][C@H1][Branch2][Ring2][=Branch1][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][N][=O] |
C[C@@H]1CCN(CN2C(=O)N[C@]3(CCc4ccccc4C3)C2=O)[C@H]2CCCC[C@H]21 | 915,209,650 | [C][C@@H1][C][C][N][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C@][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring2][Ring1][O] |
N#CCc1ccc(NC[C@@H]2CC[C@@H]2C(=O)O)cc1 | 2,221,522,980 | [N][#C][C][C][=C][C][=C][Branch1][=C][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][Ring1][#C] |
COc1ccc(OC)c(CCCNC(=O)N2CC[C@@H](Oc3ccccc3)C2)c1 | 664,539,037 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][#Branch2] |
O=C(Cc1cc(F)ccc1F)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)CNC1=O | 1,794,013,545 | [O][=C][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O] |
CO[C@H](C)C(=O)Nc1cccc(NC(=O)N[C@@H]2CCO[C@@H](CC(C)C)C2)c1 | 272,250,533 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] |
O=C([C@H]1CNCc2ccccc21)N1CCn2c(CCc3ccccc3)nnc2C1 | 844,187,074 | [O][=C][Branch1][#C][C@H1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][Ring1][P] |
CCOc1c(Cl)cc(NC(=O)C(=O)N[C@H](CO)C[C@H](C)CC)cc1Cl | 646,814,366 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C@H1][Branch1][C][C][C][C][C][=C][Ring2][Ring1][Branch1][Cl] |
Cc1cc([C@@H](C)NC(=O)[C@@H]2CCCCN2C(=O)c2ccc(=O)[nH]n2)ccc1F | 267,892,126 | [C][C][=C][C][Branch2][Ring1][P][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][=C][C][=C][Ring2][Ring1][#Branch2][F] |
COC(=O)Nc1ccc(CNC(=O)COC(=O)c2ccnn2CC(C)C)cc1 | 829,668,238 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] |
CN1CCC(CC(=O)N2CCC([C@@H]3CCCCN3C(=O)c3ccc(C(C)(C)C)s3)CC2)CC1 | 1,827,907,472 | [C][N][C][C][C][Branch2][Ring2][#C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][S] |
CCOc1ccccc1C(=O)OCC(=O)N[C@@H](C)Cc1c(F)cccc1F | 50,411,040 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] |
Cc1cc(CC(=O)NCC2(CC(N)=O)CCCCC2)c(C)n1-c1ccc(Cl)cc1 | 1,542,554,410 | [C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
O=C(NNC(=O)C(=O)N1CCCC1)NC1CCCC1 | 133,799,777 | [O][=C][Branch2][Ring1][C][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C][Ring1][Branch1] |
C#C[C@@H](OC(=O)C1(C(F)(F)F)CC1)C1CC1 | 767,520,217 | [C][#C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
O[C@H](c1cc(Br)c(Cl)cc1F)C1CC(Br)C1 | 1,991,418,464 | [O][C@H1][Branch1][S][C][=C][C][Branch1][C][Br][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][C][C][C][Branch1][C][Br][C][Ring1][Branch1] |
CC[C@@H]1[C@@H](C)CCN1S(=O)(=O)CCCCS(=O)(=O)Nc1cccnc1 | 349,612,689 | [C][C][C@@H1][C@@H1][Branch1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C=CC1(O)CN(C[C@H]2C[C@H]3CCC[C@H](C3)C2)C1 | 2,213,276,235 | [C][=C][C][Branch1][C][O][C][N][Branch1][P][C][C@H1][C][C@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#C] |
CCCCCCCCOCC(=O)NNc1ncnc2nc[nH]c12 | 173,960,417 | [C][C][C][C][C][C][C][C][O][C][C][=Branch1][C][=O][N][N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] |
Cc1cc2cccc(C(=O)N3[C@H]4CC[C@@H]3C[C@H](NC(=O)[C@@H]3CCCOC3)C4)c2[nH]1 | 1,797,511,677 | [C][C][=C][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring1][S][=C][Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][N] |
Cc1cc(NC(=O)N[C@H](c2nncn2C)C(C)C)nn1-c1ccc(F)cc1F | 685,104,183 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
Cc1coc(C)c1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)[C@@H]1CCc2n[nH]cc2C1 | 1,004,338,096 | [C][C][=C][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring1][=Branch2] |
COc1cccc(F)c1NC(=O)NCc1ccc(N2C[C@H](C)O[C@H](C)C2)nc1 | 186,172,633 | [C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][N][=C][Ring1][=C] |
COc1cccc(C(=O)NCCNC(=O)c2ccc(Br)cc2)n1 | 752,296,877 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] |
CC(C)CC[C@@H](CO)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)c2ccccc21 | 1,147,390,442 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] |
CCCc1cc(NC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)n(C)n1 | 1,623,289,550 | [C][C][C][C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] |
C[C@H](OC1CCCCCC1)C(=O)N[C@H](C)c1ccc(S(=O)(=O)N(C)C)cc1 | 125,172,059 | [C][C@H1][Branch1][O][O][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] |
C=C(C)C(C)(C)C(=O)N[C@@H](C)[C@@H](C)NC(=O)c1ccc2c(c1)CCO2 | 1,701,136,208 | [C][=C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] |
O=C(NCc1cc(F)ccc1N1CCOCC1)Nc1ccc(C(F)(F)F)cn1 | 1,310,539,434 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] |
CNC(=O)CCCN(C)c1nnc([C@@H](C)Oc2cccc(C)c2C)n1CC1CC1 | 612,695,992 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Ring1][S][C][C][C][C][Ring1][Ring1] |
Cc1cccc([C@@H]2C(=O)NCCN2CCC(=O)Nc2ccc3c(c2)OCO3)c1 | 566,487,608 | [C][C][=C][C][=C][C][Branch2][Ring2][C][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][O] |
CC[C@@H](C)OCC(=O)NC[C@H]1c2ccccc2CCN1C(=O)OC(C)(C)C | 803,459,094 | [C][C][C@@H1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1cccc(C[C@@H](C(=O)NC2CC3(COC(C)(C)C3)C2)n2nnnc2C)c1 | 889,736,271 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][#Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
O=C1CSc2ccccc2N1CCC(=O)N(Cc1ccccc1[N+](=O)[O-])C1CC1 | 437,103,034 | [O][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][C][Ring1][Ring1] |
CCOC(=O)c1ccc(N2CCCN(C(=O)c3ccc(O)c(OC)c3)CC2)nc1 | 276,168,194 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2] |
CC(C)(C)[C@@H]1CCC[C@@H]1NS(=O)(=O)c1cccc(Cl)c1-c1nn[nH]n1 | 1,603,065,425 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][=N][NH1][N][=Ring1][Branch1] |
O=C(Cc1ccn(CC(F)(F)F)n1)NCCCCN1CCN(c2ncccn2)CC1 | 1,565,647,259 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][#Branch2][N][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
COc1cccc(NCc2nnc(SC[C@H](O)Cc3ccccc3)n2C2CCCCC2)c1 | 29,142,743 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][C][=N][N][=C][Branch1][S][S][C][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=C] |
COC(C)(C)[C@@H]1CCCN1[C@@H](C#N)C(C)C | 1,994,009,005 | [C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C@@H1][Branch1][Ring1][C][#N][C][Branch1][C][C][C] |
Cc1n[nH]c(C)c1CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CCCCN3C)C2)C1 | 1,781,039,192 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring1] |
CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N[C@H](C)c1cn[nH]c1 | 534,598,467 | [C][S][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=N][NH1][C][=Ring1][Branch1] |
Cc1cnc(CCN(C)C(=O)C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)s1 | 569,749,902 | [C][C][=C][N][=C][Branch2][Ring2][=Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][S][Ring2][Ring1][#Branch2] |