smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C=CC(C)(C)C(=O)NCC[C@H]1CCN(c2ccnc(C#N)n2)C1 | 1,102,369,520 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=N] |
Cc1cc(C)nc(Nc2nc(N)cs2)n1 | 72,416,051 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][N][N][C][=N][C][Branch1][C][N][=C][S][Ring1][=Branch1][=N][Ring1][=C] |
C[C@@H]1CN(CC[C@@H]2CCO2)C[C@H]1CNC1CC1 | 2,253,189,131 | [C][C@@H1][C][N][Branch1][=Branch2][C][C][C@@H1][C][C][O][Ring1][Ring2][C][C@H1][Ring1][O][C][N][C][C][C][Ring1][Ring1] |
CCCN[C@@H](CCN(C)C(=O)OC(C)(C)C)CC(C(C)C)C(C)C | 2,015,407,680 | [C][C][C][N][C@@H1][Branch2][Ring1][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C] |
CC[C@@H]1CC[C@@H](N(C)[C@@H]2CN(CC)C[C@H]2O)C1 | 2,025,596,122 | [C][C][C@@H1][C][C][C@@H1][Branch1][P][N][Branch1][C][C][C@@H1][C][N][Branch1][Ring1][C][C][C][C@H1][Ring1][#Branch1][O][C][Ring1][#C] |
CN(C)c1ccc(CN(C(=O)C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)C2CC2)cc1 | 726,290,807 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=N] |
C=C(C)CN[C@H]1CCN(C(=O)C2CCN(C(C)=O)CC2)[C@H]1C | 987,486,208 | [C][=C][Branch1][C][C][C][N][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C@H1][Ring1][S][C] |
OC[C@@]12CC[C@@H](C[C@H]1NCc1ccc(O)cn1)C2 | 2,042,828,289 | [O][C][C@@][C][C][C@@H1][Branch2][Ring1][C][C][C@H1][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][O][C][=N][Ring1][#Branch1][C][Ring1][S] |
CC#CCNC[C@@H]1CC[C@H](c2n[nH]c(CNC(=O)c3cc[nH]n3)n2)O1 | 1,130,761,922 | [C][C][#C][C][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch1][C][=N][NH1][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][=N][Ring1][=C][O][Ring2][Ring1][Ring1] |
C[C@H](NC(=O)C1(C(F)F)CC1)[C@@H]1CCCN(C(=O)C(C)(C)C)C1 | 1,397,331,122 | [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
NCC[C@@H](Nc1cccn2nncc12)C(F)F | 2,013,310,695 | [N][C][C][C@@H1][Branch1][#C][N][C][=C][C][=C][N][N][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][C][Branch1][C][F][F] |
C#Cc1ccccc1CC(=O)NCC1(O)CN(C(=O)c2ccco2)C1 | 1,044,319,175 | [C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N] |
CC[C@@H](NC(=O)c1ccc(C)c(Br)c1)[C@H](O)C(F)F | 295,553,470 | [C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][Branch1][C][F][F] |
Cc1ccc(NC(=O)C(=O)NNC(=O)CCC2CCCCC2)c(Cl)c1C | 832,352,436 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2][C] |
COCCN(CCF)[C@](C)(CN)CCC1CC1 | 1,996,373,728 | [C][O][C][C][N][Branch1][Ring2][C][C][F][C@][Branch1][C][C][Branch1][Ring1][C][N][C][C][C][C][C][Ring1][Ring1] |
CCC[C@@H](C)[C@H](OCCN)c1cn(CC)nn1 | 2,252,308,322 | [C][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][Branch1][O][C][C][N][C][=C][N][Branch1][Ring1][C][C][N][=N][Ring1][#Branch1] |
FC1(CON[C@@H]2CCNC23CC3)CCC1 | 1,974,944,479 | [F][C][Branch1][#C][C][O][N][C@@H1][C][C][N][C][Ring1][Branch1][C][C][Ring1][Ring1][C][C][C][Ring1][=C] |
O=C1C[C@H](NS(=O)(=O)c2cc(C(=O)O)cs2)C(=O)N1 | 2,096,077,705 | [O][=C][C][C@H1][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][S][Ring1][Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][C] |
CC(C)C(=O)NCC1[C@@H]2CN(C(=O)CCCc3ccc(F)cc3)C[C@@H]12 | 1,370,188,208 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][C][Ring1][P] |
Cc1n[nH]c(=N[C@@H]2CCOCC23CCC3)o1 | 1,937,981,711 | [C][C][=N][NH1][C][=Branch1][#C][=N][C@@H1][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][O][Ring1][#C] |
CCS[C@@H]1CC[C@@H](NC(=O)c2c(Cl)cc(F)cc2Cl)C1 | 1,971,437,447 | [C][C][S][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][C][Ring1][P] |
C[C@]1(CNc2ccc(C#N)nc2)CCCN1 | 380,753,390 | [C][C@][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][C][C][N][Ring1][#C] |
CC(C)S(=O)(=O)CCCNC[C@H](C)NC(=O)c1cnon1 | 1,699,425,313 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1] |
CN(C[C@@H](N)CC(F)F)C[C@H]1CC2(CC2)CO1 | 2,001,609,466 | [C][N][Branch1][N][C][C@@H1][Branch1][C][N][C][C][Branch1][C][F][F][C][C@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][Ring1][#Branch1] |
CCN(C)c1noc([C@H]2CC(F)(F)CCN2)n1 | 1,948,774,915 | [C][C][N][Branch1][C][C][C][=N][O][C][Branch1][#C][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][C][N][Ring1][Branch2][=N][Ring1][=N] |
CC(C)(C)OC(=O)N1CC[C@](O)([C@@H](N)Cc2cccc(F)c2Br)[C@@H]2C[C@@H]21 | 2,330,843,847 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][O][Branch2][Ring1][C][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br][C@@H1][C][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring1] |
CCc1ccc(C(=O)NNC(=O)c2cc(C)ccc2F)cc1 | 727,062,524 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring2] |
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(=O)n(C)c3)c12 | 490,749,085 | [C][C][=N][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][=C][Ring2][Ring1][=C][Ring2][Ring1][Ring2] |
O=C(N[C@@H](c1ccccc1)C1CCOCC1)N(C1CC1)[C@H]1CCNC1 | 841,824,881 | [O][=C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][N][C][Ring1][Branch1] |
COC1([C@@H](C)NC(=O)c2nnn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c2C(F)F)CCC1 | 1,525,575,103 | [C][O][C][Branch2][Ring2][#C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][#Branch1][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][=Ring1][P][C][Branch1][C][F][F][C][C][C][Ring2][Ring1][=N] |
CC(C)C[C@H](C)CN1CCC[C@H]1[C@H](O)CO | 1,984,601,280 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C@H1][Branch1][C][O][C][O] |
C=C/C(C)=C/CC(=O)NCC1(NC(=O)[C@@H](OC)C2CCC2)CCCC1 | 1,688,795,130 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][O][C][C][C][C][C][Ring1][Ring2][C][C][C][C][Ring1][#C] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)/C=C/c1cnc[nH]1)C2)c1cc2ccccn2n1 | 1,778,483,236 | [O][=C][Branch2][Ring1][P][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][NH1][Ring1][Branch1][C][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] |
CNC[C@H]1COCCN1c1ccc(Cl)cc1 | 212,399,903 | [C][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
O=C(NC1(c2ccc(NC(=O)[C@@H]3CCC(F)(F)C3)cc2)CCC1)c1cc(F)ccc1F | 1,785,802,559 | [O][=C][Branch2][Ring2][=Branch2][N][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][=C][Ring1][S][C][C][C][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
C[C@@H](C[C@@H](C)NC(=O)c1cc(=O)n(C)o1)Nc1cnc(C#N)cn1 | 1,089,298,789 | [C][C@@H1][Branch2][Ring1][Branch2][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][O][Ring1][#Branch1][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
CCOC(CC(=O)N1CC[C@@]2(CN(C(=O)Cc3cccc(OC)c3)CCO2)C1)OCC | 1,784,165,344 | [C][C][O][C][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][O][Ring1][P][C][Ring2][Ring1][Branch1][O][C][C] |
CN1CCC[C@H]1Cc1nnc2ccccn12 | 257,968,948 | [C][N][C][C][C][C@H1][Ring1][Branch1][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] |
COc1nccnc1C(=O)c1cc(N)ccc1F | 385,898,283 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F] |
CC(C)(C)NCc1nnc(CCn2cccn2)o1 | 2,029,801,068 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][=N][N][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][N] |
CC(C)=C(C)CC(=O)N[C@H]1CC[C@@H](C)N(C(=O)Cc2cccnc2)C1 | 1,739,201,814 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][S] |
Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1C(=O)OCc1nc(Cl)ccc1Cl | 799,329,480 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] |
Cc1nnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1ccc2c(c1)COCC2 | 1,726,394,569 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][Ring1][#Branch1] |
O=C(c1cccnc1)N1CCC[C@@H]1[C@@H]1CCCN1 | 51,358,698 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1] |
CCCN[C@@H](CCN(C)CCO)c1cc(F)ccc1Br | 2,153,130,041 | [C][C][C][N][C@@H1][Branch1][#Branch2][C][C][N][Branch1][C][C][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] |
COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N(C1CC1)[C@H]1CCCc2ccccc21 | 431,404,895 | [C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
C=CCC1(C(=O)N2CC[C@@](O)(CNC(=O)[C@@H]3CCOC3)C2)CCC1 | 1,040,790,895 | [C][=C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][=C][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][Branch1] |
C[C@@H](C(=O)Nc1nnc(CN)o1)C1CCCC1 | 2,024,264,413 | [C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring1][C][N][O][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] |
C=CCCOCCNC(=O)C(=O)NCc1sc(C)nc1C | 288,969,258 | [C][=C][C][C][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] |
CCCN1C[C@@H](C(=O)N2CC[C@]3(CN(CC#N)CCO3)C2)CC1=O | 972,571,230 | [C][C][C][N][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@][Branch1][=N][C][N][Branch1][Ring2][C][C][#N][C][C][O][Ring1][=Branch2][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O] |
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)C[C@H]2C=CS(=O)(=O)C2)cc1 | 16,417,270 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C@H1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] |
Cc1nc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CCC#N)[C@H]3C2)co1 | 1,786,703,259 | [C][C][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][O][C][N][C][=Branch1][C][=O][C][C][C][#N][C@H1][Ring1][=N][C][Ring1][P][=C][O][Ring2][Ring1][Branch2] |
C=CCC(C)(C)C(=O)N1CC[C@@H](CCNC(=O)COCC)C1 | 1,059,652,117 | [C][=C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][O][C][C][C][Ring1][=C] |
O=C(NC/C=C/CNCC[C@H]1CCOC1)c1nsc2ccccc12 | 1,716,298,203 | [O][=C][Branch1][S][N][C][/C][=C][/C][N][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
COC(=O)[C@@H]1CCN(C(=O)Cc2nc(-c3ccc(F)cc3)cs2)[C@H]([C@@H]2CCCO2)C1 | 1,538,431,042 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C@H1][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][#Branch2] |
CC(=O)Nc1ccc(C(=O)NC2CCC(CN(C)C)CC2)cc1F | 346,427,801 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][F] |
C=C(Cl)CN(CCNC(=O)c1nn(CC)nc1C)C1CC1 | 1,420,712,625 | [C][=C][Branch1][C][Cl][C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring1] |
CCCc1ncc2c(n1)NC1(CC1)C(=O)N2 | 2,244,422,170 | [C][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][#Branch2] |
C[C@H](NCCCCC(N)=O)c1ccc(N)cc1 | 1,940,967,549 | [C][C@H1][Branch1][O][N][C][C][C][C][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] |
O[C@@H](c1cnsc1)[C@@H]1[C@H]2CC[C@H]1NC2 | 1,956,058,199 | [O][C@@H1][Branch1][Branch2][C][C][=N][S][C][=Ring1][Branch1][C@@H1][C@H1][C][C][C@H1][Ring1][Branch1][N][C][Ring1][=Branch1] |
N#Cc1c[nH]ccc1=NCCN(CCO)C(=O)c1ccc(O)nc1 | 1,111,474,351 | [N][#C][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1] |
COC[C@H](C)CNCC1CC(OC)(OC)C1 | 1,660,932,797 | [C][O][C][C@H1][Branch1][C][C][C][N][C][C][C][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][Ring1][Branch2] |
CCC[C@](COC)(OCC(=O)O)c1ccc(Br)cn1 | 2,275,883,836 | [C][C][C][C@][Branch1][Ring2][C][O][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
C[C@@H](F)CCNCC1CC(NC(=O)COc2cc(F)cc(F)c2)C1 | 1,725,076,064 | [C][C@@H1][Branch1][C][F][C][C][N][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][P] |
CC(C)[C@@H](C(=O)NCC1(Cc2ccc(F)cc2)CC1)c1ccccc1 | 1,535,202,063 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[S@](=O)C1(CNC(=O)C(=O)N2CCOCC3(CC3)C2)CC1 | 589,247,495 | [C][S@][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring2][Ring1][C] |
C[C@](O)(CO)CCC1(C(F)(F)F)CC1 | 1,888,704,295 | [C][C@][Branch1][C][O][Branch1][Ring1][C][O][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1] |
N[C@H]1CC=C(C(=O)NC/C=C\C2CC2)C1 | 695,752,221 | [N][C@H1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][/C][=C][\C][C][C][Ring1][Ring1][C][Ring1][=C] |
CC[C@@H]1CCCC[C@@H]1[C@]1(N)CCN(C(=O)OC(C)(C)C)C[C@H](C)C1 | 1,997,293,416 | [C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C@][Branch1][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][C][C][C][Ring1][S] |
O=C(Cc1ccccc1)Sc1nc2ccc([N+](=O)[O-])cc2s1 | 35,241 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring1][N] |
CC(C)N[C@H]1CN(C(=O)CCOCC2CC2)CC[C@@H]1C(F)(F)F | 1,677,371,953 | [C][C][Branch1][C][C][N][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][O][C][C][C][C][Ring1][Ring1][C][C][C@@H1][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] |
O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)Nc1ccc(C(F)(F)C(F)(F)F)cc1 | 591,839,470 | [O][=C][Branch2][Ring1][#Branch1][N][C][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][N][C][=C][C][=C][Branch1][S][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N] |
CS[C@H]1C[C@H](CN2C[C@@H]3[C@H](C2=O)C3(F)F)C1 | 1,899,759,111 | [C][S][C@H1][C][C@H1][Branch2][Ring1][Ring1][C][N][C][C@@H1][C@H1][Branch1][Branch1][C][Ring1][Branch1][=O][C][Ring1][Branch1][Branch1][C][F][F][C][Ring1][=C] |
COc1cccc(CN(C)C[C@@H]2CCN(C(=O)[C@@H](C)C#N)C2)n1 | 1,029,678,461 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][C@@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][O][=N][Ring2][Ring1][Branch1] |
Cc1ccnc(NC2CC(CCO)C2)n1 | 897,235,085 | [C][C][=C][C][=N][C][Branch1][=N][N][C][C][C][Branch1][Ring2][C][C][O][C][Ring1][#Branch1][=N][Ring1][=C] |
O=C(NNc1c(F)cccc1F)c1c[nH]c(Br)c1 | 1,318,683,721 | [O][=C][Branch1][#C][N][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][NH1][C][Branch1][C][Br][=C][Ring1][=Branch1] |
CCc1cccnc1CN1C(=O)CSC1=O | 1,990,944,116 | [C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][=O] |
Cc1nn(C)cc1C1=NO[C@H](C(=O)N2CCC[C@@H](NS(=O)(=O)c3cccc(F)c3)C2)C1 | 1,293,073,375 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][O][C@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P][C][Ring2][Ring1][Branch2] |
COc1cccnc1N1CC(F)(F)[C@@](C)(N)C1 | 2,300,040,404 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][Branch1][C][F][Branch1][C][F][C@@][Branch1][C][C][Branch1][C][N][C][Ring1][=Branch2] |
Cc1ccccc1COC(=O)N[C@H]1CCCN(c2ncccn2)C1 | 858,908,485 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] |
CC[C@H]([C@H](C)CN(C)C)N1CC2(CCN2)C1 | 2,245,077,237 | [C][C][C@H1][Branch1][O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][N][C][C][Branch1][=Branch1][C][C][N][Ring1][Ring2][C][Ring1][#Branch1] |
CCC1(CC)CN([C@@H](C(=O)O)C(C)(C)O)C1 | 1,987,673,063 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch1][P][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=C] |
CCOc1cc(/C=C\C(=O)NCCCn2nc(C)cc2C)ccc1O | 255,564,084 | [C][C][O][C][=C][C][Branch2][Ring1][=Branch1][/C][=C][\C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Branch1][O] |
COCCn1ncc(Br)c1C(=O)C1CC2(CCN2C(=O)OC(C)(C)C)C1 | 2,104,540,853 | [C][O][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Ring1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
Cc1nc(C(=O)N[C@@H]2CCN(c3nccn4c(C)nnc34)C2)c(-c2ccccc2F)s1 | 1,852,941,138 | [C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][P][C][=N][C][=C][N][C][Branch1][C][C][=N][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][#C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring2][Ring1][=C] |
CNC(=O)CCCNC(=O)C(=O)Nc1c(C)cnn1[C@@H]1CCN(Cc2ccccc2)C1 | 540,053,637 | [C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
COc1cccc(N[C@@H](C)C(=O)N2CCCC2)n1 | 228,171,578 | [C][O][C][=C][C][=C][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][S] |
CCCOCC(=O)NC1CCN(C(=O)[C@]2(C)CCC[C@H]2CC)CC1 | 1,293,779,089 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][C][Ring1][S] |
N[C@@H](CC1CC1)C(=O)NCC[C@H]1CC=CCC1 | 706,925,223 | [N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][=C][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N[C@H](CNC(=O)Nc1cccnc1N1CCOCC1)c1ccccc1 | 743,118,617 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCOC[C@@H](N)c1noc([C@H]2C[C@H](F)C2)n1 | 2,307,222,167 | [C][C][C][O][C][C@@H1][Branch1][C][N][C][=N][O][C][Branch1][#Branch2][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1][=N][Ring1][#Branch2] |
CCOc1cc(C)ccc1NC(=O)C(=O)NCc1cccnc1N1CCC(C(N)=O)CC1 | 591,750,108 | [C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] |
CC(C)N(C)CC(=O)N[C@@H](C)[C@H]1CCCCN1C(=O)CC(C)(C)C | 1,523,803,688 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] |
COC[C@]1(C)C[C@H](N)CN1S(=O)(=O)c1c(N)ncn1C | 2,364,206,498 | [C][O][C][C@][Branch1][C][C][C][C@H1][Branch1][C][N][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][N][N][=C][N][Ring1][=Branch1][C] |
COC[C@@H](OC)C(=O)NC[C@@H]1CCN1C(=O)c1nccnc1N | 1,400,471,392 | [C][O][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] |
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)c3nocc3C)CC2)cc1 | 1,629,793,203 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N] |
O=C(COC1CCCCC1)NC1(CNC(=O)[C@@]23CCCC[C@@H]2C3)CC1 | 1,432,299,757 | [O][=C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][C][Ring1][=C] |
C[C@@]1([C@H](O)c2ccc(C(F)(F)F)nn2)CCN1 | 1,951,046,331 | [C][C@@][Branch2][Ring1][#Branch1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring1][#Branch2][C][C][N][Ring1][S] |
C[C@@H]1OCC[C@H]1C[C@@H](N)c1cc(Cl)n(C)n1 | 1,983,834,870 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][C][N][C][C][=C][Branch1][C][Cl][N][Branch1][C][C][N][=Ring1][#Branch1] |
CCOC(=O)c1cnc(N2CCN(Cc3cc(=O)oc4cc(CC)ccc34)CC2)s1 | 744,419,404 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][Ring1][C][C][=C][C][=C][Ring1][=N][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][S][Ring2][Ring1][=Branch2] |