smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cc(C(=O)N(C)C[C@H](O)CN[C@H]2CCc3ccccc32)c(C)o1 | 1,411,005,369 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
C=CC(C)(C)C(=O)NC1[C@@H]2CN(CCc3ccnn3C)C[C@@H]12 | 1,114,686,444 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][O][C][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C@@H1][Ring1][=C][Ring1][=N] |
O=C(NCCOCc1ccccc1)N[C@@H]1CNC2(CCCCC2)C1 | 2,005,224,688 | [O][=C][Branch1][=C][N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] |
CCC(=O)c1ccc(NC(=O)c2cc(C)nc3c2c(O)nn3C)cc1 | 1,470,121,601 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1] |
CC[C@@H]1CCCC[C@@H]1OC[C@@H]1CNCCO1 | 70,834,029 | [C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
CC[C@H](C)[C@H](O)CN=c1cc(C)[nH]c(C)c1N | 1,921,376,466 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][N][=C][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][Branch2][N] |
c1ccc(-c2nnc(Sc3ncnc4sc5ccccc5c34)n2Cc2ccco2)nc1 | 440,655,044 | [C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][=N][C][=N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring2][Ring1][#C] |
CN(C(=O)[C@@H]1CCCC[C@@H]1N)[C@@H]1CC[C@H]2C[C@H]21 | 1,906,372,804 | [C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1] |
CC(C)Cc1ccc(-c2cc(=O)n3nc(C(C)C)c(Cl)c3[nH]2)cc1 | 2,080,969,778 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][NH1][Ring1][=C][C][=C][Ring2][Ring1][Ring2] |
CCCSCCNC[C@@H]1COCCCO1 | 1,933,321,623 | [C][C][C][S][C][C][N][C][C@@H1][C][O][C][C][C][O][Ring1][#Branch1] |
CC(C)[C@@H](N[C@@H]1CCN(C)C1=O)C1CCC1 | 324,794,259 | [C][C][Branch1][C][C][C@@H1][Branch1][=N][N][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][Ring2] |
CC(C)(C)OC(=O)Nc1nc2cc(N[C@H]3CC[C@@H]4C[C@H]34)ccc2s1 | 2,308,054,497 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][N][N][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][=C][C][=C][Ring1][=N][S][Ring1][S] |
CC[C@@H](COC)C[C@@H](NN)c1cncc(C)c1 | 1,947,006,767 | [C][C][C@@H1][Branch1][Ring2][C][O][C][C][C@@H1][Branch1][Ring1][N][N][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
CCCC1(C(=O)N2CC[C@@](C)(CNC(=O)c3onc(C)c3C)C2)CC1 | 1,453,974,552 | [C][C][C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][=Branch1] |
Cc1cnc([C@H](NN)[C@@H]2[C@@H](C)C2(F)F)s1 | 1,932,946,501 | [C][C][=C][N][=C][Branch2][Ring1][C][C@H1][Branch1][Ring1][N][N][C@@H1][C@@H1][Branch1][C][C][C][Ring1][Ring2][Branch1][C][F][F][S][Ring1][=C] |
C[C@H](NC(N)=O)C(=O)NC[C@H]1CCCN1Cc1ccc(C#N)cc1F | 1,437,659,987 | [C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F] |
COC[C@H](C)CC(=O)[C@H](O)[C@]1(C)CCCCO1 | 2,021,983,923 | [C][O][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@][Branch1][C][C][C][C][C][C][O][Ring1][#Branch1] |
N[C@@H](C(=O)NCc1cnc(C2CC2)o1)C1CCC1 | 2,042,479,107 | [N][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][C][C][Ring1][Ring2] |
CC1CCC(NS(=O)(=O)CC(=O)N2CCC(CNC(=O)c3ccccn3)CC2)CC1 | 492,634,465 | [C][C][C][C][C][Branch2][Ring2][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][=N] |
CC1(C(=O)NC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)[C@@H]2c2cccnc2)CCCC1 | 1,802,620,650 | [C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][=N] |
CCc1ccccc1NC(=O)CN[C@H](C)[C@H](C)NC(=O)C=C(C)C | 1,725,095,254 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C] |
C[C@@H](C#N)C(=O)N1C[C@@H](C)[C@H](CNC(=O)c2cnc3n2CCOC3)C1 | 994,206,169 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] |
CC(C)(C)OC(=O)NC[C@@](O)(CF)C(=O)c1cc(F)ccc1Cl | 2,242,763,376 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][Branch1][Ring1][C][F][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl] |
C#CCCN1C[C@@H]2CC[C@H](C1)N2C(=O)Cn1cc2ccccc2n1 | 1,018,187,594 | [C][#C][C][C][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] |
O=C(C1CCOCC1)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCc4ccoc4C3)C2)C1 | 1,835,184,216 | [O][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CC(C)N(CCC(=O)Nc1ccc(Cl)cc1)CCc1ccccc1 | 1,559,502,062 | [C][C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCc1ccc(-c2nnc(N3CCC(S(C)(=O)=O)CC3)n2Cc2ccc(F)cn2)cc1 | 1,727,378,952 | [C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][N][Ring1][#C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] |
CN=c1cccc(N[C@@H]2C[C@H]3[C@@H]2[C@H]2CC[C@H]3O2)[nH]1 | 2,068,459,676 | [C][N][=C][C][=C][C][=C][Branch1][P][N][C@@H1][C][C@H1][C@@H1][Ring1][Ring2][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][NH1][Ring1][S] |
COc1cnc([C@]2(N)CCCC2(F)F)nc1 | 1,979,072,658 | [C][O][C][=C][N][=C][Branch1][#C][C@][Branch1][C][N][C][C][C][C][Ring1][=Branch1][Branch1][C][F][F][N][=C][Ring1][=C] |
CC(C)(C)OC(=O)N1CC2(C[C@@H]2C(=O)N2CC3(CCCN3C(=O)c3cncnc3)C2)C1 | 1,842,485,874 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring2][Ring2][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][S][C][Ring2][Ring1][Branch2] |
C[C@@H]1CCN1C[C@@H]1CCOC2(CCCC2)[C@@H]1N | 1,949,436,761 | [C][C@@H1][C][C][N][Ring1][Ring2][C][C@@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C@@H1][Ring1][#Branch2][N] |
COc1ccc([C@@H](CCO)NC(=O)[C@@H]2N(C(=O)OCc3ccccc3)CC2(C)C)cc1 | 1,137,559,894 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][C@@H1][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N] |
CNC[C@@](C)(CC1CCOCC1)OC | 2,210,065,691 | [C][N][C][C@@][Branch1][C][C][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][O][C] |
C[C@@H]1SCCC[C@H]1NC(=N)NC1CC1 | 1,893,761,052 | [C][C@@H1][S][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=N][N][C][C][C][Ring1][Ring1] |
COCC(=O)NC1CCN(c2nnc(-c3ccc(C)o3)n2CCCc2ccccc2)CC1 | 1,504,537,755 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2] |
Cc1cc(C(=O)N[C@@H](CNC(=O)[C@@H]2CCC2(F)F)C(C)C)oc1C | 1,457,633,689 | [C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][Branch1][C][C][C][O][C][=Ring2][Ring1][=Branch1][C] |
COc1ncc(C(=O)N2CCO[C@]3(COCCN(C(=O)c4csnc4C)C3)C2)cc1C | 1,834,576,337 | [C][O][C][=N][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][#Branch1][C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N][C] |
COc1ccc(F)cc1OC[C@@H]1C[C@@H]1C(=O)O | 2,023,996,834 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O] |
O=C(O)[C@@H]1CN(C[C@@H]2[C@H]3[C@H]4C[C@@H]2C[C@H]43)C12CCC2 | 2,317,191,952 | [O][=C][Branch1][C][O][C@@H1][C][N][Branch1][#C][C][C@@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][N][C][C][C][Ring1][Ring2] |
N#Cc1ccc(F)c(CN2CCCN(C(=O)[C@@H]3CNC(=O)N3)CC2)c1 | 981,850,723 | [N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][C][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] |
Cn1cnc([C@H](N)[C@]23CCCC[C@H]2C3)n1 | 714,733,669 | [C][N][C][=N][C][Branch1][S][C@H1][Branch1][C][N][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][=N][Ring1][=C] |
COCCCCN(Cc1ccccc1)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 | 516,696,098 | [C][O][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][=N] |
CN(CC(F)(F)F)c1nnc(-c2cccc(Br)c2)n1C[C@@H]1CC[C@H](CO)O1 | 1,617,832,382 | [C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Ring1][N][C][C@@H1][C][C][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1] |
CC(C)N(CC1CC1)[C@H]1COCC(C)(C)[C@H]1N | 1,944,256,979 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@H1][C][O][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][Branch2][N] |
CC(F)(F)c1c(N)nnn1C[C@H]1C[C@@H](F)C1 | 1,904,996,433 | [C][C][Branch1][C][F][Branch1][C][F][C][=C][Branch1][C][N][N][=N][N][Ring1][=Branch1][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1] |
C[C@@]1(N)CCC[C@@H]1CN1CCO[C@@H]2CCC[C@@H]21 | 1,942,951,803 | [C][C@@][Branch1][C][N][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2] |
C#CCO[C@H](C)C(=O)N1CC[C@H]2CN(Cc3nnnn3CCC)C[C@H]21 | 1,187,864,485 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][N][Branch1][N][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C@H1][Ring1][=C][Ring1][P] |
Cc1cccc(CC(=O)N2CCC([C@@H]3CCCCN3C(=O)CN3CCN(C)CC3)CC2)n1 | 1,828,439,253 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C] |
C[C@H](CNC(=O)[C@H]1CCCO1)NC(=O)CCCCNC(N)=O | 1,526,371,846 | [C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][C][Branch1][C][N][=O] |
O=C(NCCCN(CCC1CCCCC1)C1CC1)c1cc[n+]([O-])cc1 | 1,490,364,108 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1] |
CCC[C@@H](CNC1(CCCO)CC1)OC | 1,928,542,524 | [C][C][C][C@@H1][Branch1][=C][C][N][C][Branch1][Branch1][C][C][C][O][C][C][Ring1][#Branch1][O][C] |
CN(C)CCN(Cc1cccc(O)c1)C1CC1 | 1,995,688,852 | [C][N][Branch1][C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](N[C@H]3C[C@H]4CC[C@H]3O4)CCC[C@H]2C1 | 1,944,455,470 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C@@H1][Branch1][=N][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][C][C][C][C@H1][Ring1][=C][C][Ring1][P] |
COc1ccncc1CN(CCN)[C@@H]1C[C@H]1C | 2,002,025,231 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][Branch1][Ring2][C][C][N][C@@H1][C][C@H1][Ring1][Ring1][C] |
CC(C)c1ccccc1C(=O)[C@]1(O)CC[C@@H]1N | 1,998,395,383 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][C@@H1][Ring1][Branch1][N] |
O[C@H](CN1C[C@@H]2C[C@H]1[C@H]1C[C@H]12)[C@]12CCC[C@@H]1C2 | 2,307,690,982 | [O][C@H1][Branch1][S][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
O=C(Nc1ccc(O)cc1)[C@@H]1[C@@H]2CCCN[C@H]21 | 1,945,782,410 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][Ring1][#Branch1] |
CN1CCC[C@H](N2CCN(C(=O)C(=O)N[C@@H]3CCN(c4cccc(Cl)c4)C3)CC2)C1 | 685,135,284 | [C][N][C][C][C][C@H1][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N][C][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=N] |
Cc1conc1CN1CCC[C@H]1CNC1CC1 | 1,940,691,192 | [C][C][=C][O][N][=C][Ring1][Branch1][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][C][Ring1][Ring1] |
CCCCCn1c(-c2ccccc2)nnc1N1CCC[C@H](C(N)=O)C1 | 1,306,645,736 | [C][C][C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] |
Cc1ccccc1CCCN[C@H]1C[C@H](NC(=O)[C@H]2CCOC[C@H]2C)C1 | 1,690,289,079 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C][O][C][C@H1][Ring1][=Branch1][C][C][Ring1][=C] |
CCOc1ncc[nH]c1=N[C@@H](C)c1ccn(C)n1 | 2,072,099,486 | [C][C][O][C][=N][C][=C][NH1][C][Ring1][=Branch1][=N][C@@H1][Branch1][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
CN=c1cc(CN2CCC=C(Cl)C2)nc[nH]1 | 1,990,152,627 | [C][N][=C][C][=C][Branch1][=N][C][N][C][C][C][=C][Branch1][C][Cl][C][Ring1][#Branch1][N][=C][NH1][Ring1][=C] |
O=C1CC(C(=O)N2CC[C@@H](CNC(=O)c3cn4c(F)cccc4n3)[C@H]2c2cccnc2)=NN1 | 1,812,179,588 | [O][=C][C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][C][Branch1][C][F][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][S] |
CC1(C)C[C@]1(C)[C@@H](CN)N1C[C@H]2COC[C@H]1C2 | 2,249,865,226 | [C][C][Branch1][C][C][C][C@][Ring1][Ring2][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][N][C][C@H1][C][O][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1] |
COC[C@H](C)CN1CC(C)(C)C[C@H](N)[C@H]1C | 1,916,261,819 | [C][O][C][C@H1][Branch1][C][C][C][N][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C@H1][Ring1][=Branch2][C] |
C[C@H](CN(C)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C | 1,213,281,408 | [C][C@H1][Branch2][Ring2][Ring1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCC1CN(C(=O)c2c[nH]ccc2=NC)C1 | 697,534,792 | [C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C][C][Ring1][=C] |
CO[C@@H]1CCN(C[C@@H](C(=N)N)C(C)(C)C)[C@@H]1C | 1,908,498,786 | [C][O][C@@H1][C][C][N][Branch2][Ring1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=N][N][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=C][C] |
C[C@H](CN)[C@@H](F)[C@H](O)c1cscn1 | 1,954,597,787 | [C][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][F][C@H1][Branch1][C][O][C][=C][S][C][=N][Ring1][Branch1] |
CC(C)(C)OC(=O)N1CC(C)(C)[C@](O)([C@@H](N)C[C@@H]2CC23CCC3)C1 | 2,015,505,515 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C@][Branch1][C][O][Branch1][S][C@@H1][Branch1][C][N][C][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C][Ring1][P] |
N[C@@H](CCF)[C@@H](O)c1ncc2ccsc2n1 | 1,988,252,768 | [N][C@@H1][Branch1][Ring2][C][C][F][C@@H1][Branch1][C][O][C][=N][C][=C][C][=C][S][C][Ring1][Branch1][=N][Ring1][=Branch2] |
O=C(/C=C/c1ccco1)NC1CN(Cc2ccn(C3CCCC3)n2)C1 | 1,317,994,589 | [O][=C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][C][C][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2][C][Ring1][#C] |
C[C@H]1C[C@H]1N(CC(=O)NC1CCC2(CC1)OCCO2)c1ccccc1 | 839,635,839 | [C][C@H1][C][C@H1][Ring1][Ring1][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@](O)(C(=O)N1CC[C@@H](CNC(=O)c2ccc(O)nc2)[C@@H]1c1cccnc1)C(F)(F)F | 1,811,455,650 | [C][C@][Branch1][C][O][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C@@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cc(O[C@](C)(CN)C(F)(F)F)cnn1 | 1,987,256,891 | [C][C][=C][C][Branch2][Ring1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][N][C][Branch1][C][F][Branch1][C][F][F][=C][N][=N][Ring1][#C] |
Cc1nc(-c2cocn2)sc1CC(=O)O | 1,928,245,683 | [C][C][N][=C][Branch1][Branch2][C][=C][O][C][=N][Ring1][Branch1][S][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O] |
COc1ccccc1OCCN[C@H]1C[C@@H](NC(=O)[C@@]2(C)C=CCC2)C1 | 1,480,217,680 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@H1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=N] |
COC(=O)CNC(=O)[C@H]1CCCN1CC(=O)N1CCc2sccc2[C@H]1c1ccccc1 | 1,654,783,175 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC[C@@H](C)C(=O)Nc1ccc2c(c1)C[C@H](N)C2 | 2,218,716,501 | [C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][C][N][C][Ring1][#Branch1] |
CO[C@@H](CNC[C@]1(C)CCNC1)C1CCC1 | 700,967,410 | [C][O][C@@H1][Branch1][=C][C][N][C][C@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
c1nc(C2CC2)oc1CNCC[C@H]1CCO1 | 2,246,216,296 | [C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][=Ring1][Branch2][C][N][C][C][C@H1][C][C][O][Ring1][Ring2] |
CCOC(=O)C[C@H](NC(=O)c1ccc(F)c(C)c1)c1ccncc1 | 456,907,595 | [C][C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CC(C)[C@H]1CCSC(N[C@H](C)CC(N)=O)=N1 | 231,100,751 | [C][C][Branch1][C][C][C@H1][C][C][S][C][Branch1][N][N][C@H1][Branch1][C][C][C][C][Branch1][C][N][=O][=N][Ring1][=N] |
CCCC[C@H](C(N)=O)N1CC[C@@H]2CN(C(=O)CC(N)=O)C[C@@H]2C1 | 1,692,057,053 | [C][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][C@@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][C@@H1][Ring1][O][C][Ring1][#C] |
CCCCN(CCCC)CCN1CC[C@H](N)C1 | 2,003,487,446 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][N][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1] |
CO[C@@H]1[C@H](N[C@H]2CCSC2)CC1(C)C | 1,956,494,388 | [C][O][C@@H1][C@H1][Branch1][=Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][C][C][Ring1][#Branch2][Branch1][C][C][C] |
C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CCc2cccs2)n1CCC1(O)CCC1 | 1,692,771,024 | [C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][N][=C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][=C][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1] |
COCCN([C@@H]1CCOC1)[C@H](CN)c1scc(Br)c1Br | 2,152,148,023 | [C][O][C][C][N][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C@H1][Branch1][Ring1][C][N][C][S][C][=C][Branch1][C][Br][C][=Ring1][=Branch1][Br] |
CC[C@@H](O)[C@@H](CC)N=c1ncn(CC(C)C)[nH]1 | 2,214,094,241 | [C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][N][=C][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][NH1][Ring1][=Branch2] |
c1cc2c(cc1CN1CC3(CC3)C1)CNCC2 | 1,914,952,058 | [C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][N][C][C][Ring1][#C] |
C[C@@H](O)C1(N[C@@]2(C(=O)O)C[C@@H]3CC[C@@H]3C2)CC1 | 2,304,607,844 | [C][C@@H1][Branch1][C][O][C][Branch2][Ring1][Ring2][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch2][C][C][Ring1][=C] |
Cc1nsc([C@@H](CC(C)(C)C)NN)n1 | 1,956,005,806 | [C][C][=N][S][C][Branch1][#C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][N][=N][Ring1][=N] |
CCN1CC[C@H](NC[C@@H]2CCC(C)(C)O2)C1=O | 696,121,685 | [C][C][N][C][C][C@H1][Branch1][S][N][C][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1][C][Ring1][=C][=O] |
N[C@H]1CC[C@@H](C(=O)c2ccc(F)cn2)CC1 | 1,989,145,509 | [N][C@H1][C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][#C] |
COc1cncc(C(=O)N2C[C@@H](CBr)CC(C)(C)C2)c1 | 2,172,571,419 | [C][O][C][=C][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][Br][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][C] |
C=CCCC(=O)N1CC[C@H](NC(=O)c2n[nH]c3c2CCC3)[C@@H]1C | 1,756,558,781 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C@@H1][Ring1][S][C] |
CC1(CN[C@@H]2COC[C@H]2O)CCCCCC1 | 309,834,331 | [C][C][Branch1][O][C][N][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][C][C][C][C][C][C][Ring1][#C] |
Cc1ccc(-c2cccc([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c2)cc1 | 962,723,181 | [C][C][=C][C][=C][Branch2][Ring2][=N][C][=C][C][=C][C][Branch2][Ring1][P][C@H1][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][=Branch2][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] |
CC[C@H](NC(=O)OC(C)(C)C)[C@](C)(C(=O)O)N1CC=C(C)CC1 | 1,903,748,384 | [C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1] |