smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
O=C(Nc1nc(CC(=O)N2CC[C@@H](n3cncn3)C2)cs1)c1ccccc1 | 681,619,801 | [O][=C][Branch2][Ring2][C][N][C][=N][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][#Branch2][=C][S][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(CCNC(=O)c1cc(C(=O)O)nn1-c1ccccc1)NC1CCCCC1 | 1,608,312,049 | [O][=C][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] |
COC[C@H](C)Cn1c([C@H]2CCCO2)nnc1N1CCN(CC(=O)N2CCCC[C@H]2C)CC1 | 1,555,245,167 | [C][O][C][C@H1][Branch1][C][C][C][N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][S] |
N#CC[C@@H]1CCCN(Cc2ccno2)C1 | 595,611,820 | [N][#C][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=N][O][Ring1][Branch1][C][Ring1][N] |
CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2cnccc2C(F)(F)F)C1 | 873,757,163 | [C][C][S@][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=Branch1] |
CCO[C@H]1CCCN(c2nnc(-c3cccc(C)n3)n2CCNC(=O)C2CC2)C1 | 1,766,172,830 | [C][C][O][C@H1][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][N][Ring1][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring2][Ring1][#Branch2] |
Cc1cccc(-c2nnc(S)n2CC(=O)N2CCCC[C@@H]2C2OCCO2)c1 | 750,847,170 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch2] |
CCOc1cccc(C[C@H](C)C=O)c1 | 87,334,837 | [C][C][O][C][=C][C][=C][C][Branch1][Branch2][C][C@H1][Branch1][C][C][C][=O][=C][Ring1][O] |
Cc1cc(NC(=O)N(C)Cc2ccco2)ccc1NC(=O)c1ccccc1I | 507,750,265 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I] |
C#CCCN(CCC)[C@]1(C(=O)O)C[C@@H](C)N(Cc2ccccc2)C1 | 2,305,366,862 | [C][#C][C][C][N][Branch1][Ring2][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] |
C=CCO[C@@H]1CCN(CC[C@@H]2CO[C@H](C)C2)C1 | 2,003,965,099 | [C][=C][C][O][C@@H1][C][C][N][Branch1][=N][C][C][C@@H1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][=N] |
C[C@@H](Cc1cc(Br)ccc1F)NC(=O)C(=O)N[C@H]1CCSC1 | 1,322,688,754 | [C][C@@H1][Branch1][=C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][S][C][Ring1][Branch1] |
C=C1CC(C)(C(=O)N(CCCNC(=O)[C@@H]2CCO[C@H](C)C2)C2CC2)C1 | 1,524,025,980 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Branch2] |
CCO[C@H]1CCCN(C(=O)NCc2ccccc2OCCN(CC)CC)C1 | 67,602,270 | [C][C][O][C@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][Ring1][C][C][C][C][C][Ring2][Ring1][Branch2] |
COc1cc(C(=O)OCc2ccc3c(c2)C(C)(C)C(=O)N3)ccc1-c1nn[nH]n1 | 1,605,202,507 | [C][O][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1] |
CCCN(C)c1nnc(-c2ccc(OC)cc2OC)n1C[C@H]1CCC[C@H](O)C1 | 1,745,563,021 | [C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][N][Ring1][#C][C][C@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1] |
O=C(N[C@H]1COC[C@H]1CO)c1ccc(I)c(Br)c1 | 2,029,843,445 | [O][=C][Branch1][O][N][C@H1][C][O][C][C@H1][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][C][I][C][Branch1][C][Br][=C][Ring1][Branch2] |
CCN(CC)S(=O)(=O)c1cc(NC(=O)CCOCC(C)C)ccc1Cl | 515,098,279 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][O][C][C][Branch1][C][C][C][=C][C][=C][Ring1][S][Cl] |
C#CCN(C(=O)NCc1ccc2occc2c1)C1CCN(C)CC1 | 923,229,635 | [C][#C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(Cl)c(S(C)(=O)=O)c1)CS2 | 682,675,898 | [C][C@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][S][Ring2][Ring1][#Branch1] |
COC[C@@H](NC(=O)C(=O)NCCCc1ccccc1F)c1cccc(OC)c1 | 669,076,753 | [C][O][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
CCOCCC(=O)N1CC[C@@]2(CN(C(=O)/C=C/c3ccsc3)CCO2)C1 | 1,784,691,638 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][/C][=C][/C][C][=C][S][C][=Ring1][Branch1][C][C][O][Ring1][#C][C][Ring2][Ring1][Ring1] |
COC(=O)c1cc(C(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c[nH]1 | 572,223,482 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][C][Ring1][Ring1][=C][NH1][Ring2][Ring1][Branch2] |
CC1(C)CCC[C@H]1[C@@H]1CCN(C(=O)c2nnn(C3CCNCC3)c2C(F)F)C1 | 638,371,158 | [C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][F][F][C][Ring2][Ring1][Branch1] |
CC(C)Cn1c([C@@H]2CCCCO2)nnc1N(C)[C@@H]1CCCN(c2cccnn2)C1 | 296,053,714 | [C][C][Branch1][C][C][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N] |
COc1ccc(N[C@H]2CCC[C@@H](c3ccnn3C)C2)cc1OCC(=O)NC1CC1 | 366,073,357 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C@H1][C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
CCOCC1(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C[C@@H](O)c2ccccc2F)CC1 | 1,110,739,234 | [C][C][O][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][#Branch1] |
CCC[C@](C)(O)CNC(=O)C(=O)Nc1ccc(CC(=O)N2CCN(CC)CC2)cc1 | 431,290,584 | [C][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P] |
C=CC(C)(C)C(=O)NC1CC(CNCc2nnc(C(F)F)s2)C1 | 1,570,569,685 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][N][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2][C][Ring1][#C] |
C[C@@H](CS(C)(=O)=O)N(C)C(=O)NCc1ccc(Br)c(F)c1 | 171,968,225 | [C][C@@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2] |
CS[C@H]1CCC[C@H](NCc2ccc(CN3CCC(C(N)=O)CC3)cc2)C1 | 922,184,545 | [C][S][C@H1][C][C][C][C@H1][Branch2][Ring1][=N][N][C][C][=C][C][=C][Branch1][P][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring1][S][C][Ring2][Ring1][Branch2] |
C[C@]1(NC(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CCOC1=O | 810,479,162 | [C][C@][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][C][C][O][C][Ring2][Ring1][#Branch2][=O] |
COCCNS(=O)(=O)c1ccc(CNC(=O)CCc2ccc3c(c2)OCCO3)cc1 | 614,121,682 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] |
CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2cc(-c3ccco3)[nH]n2)cc1 | 30,512,870 | [C][C][O][C][=C][C][=C][Branch2][Ring1][S][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2] |
O=C([C@@H]1C[C@H]1c1ccc(F)c(F)c1)N1CCC([C@@H]2CCCCN2C(=O)c2cccc(Cl)c2)CC1 | 1,829,968,513 | [O][=C][Branch2][Ring1][Ring2][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][Branch2][Ring1][Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] |
C[C@H](C(=O)NC1CCN(CC(=O)N(C)C)CC1)c1ccc(C(F)(F)F)cc1 | 409,691,266 | [C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
CCC(=O)c1ccc(OCCCCC(=O)Nc2cccnc2-n2cncn2)cc1 | 67,820,687 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] |
COC(=O)C[C@H](NC(=O)[C@H]1[C@H](C)C1(F)F)c1cccc(Br)c1 | 460,721,549 | [C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
C[C@@H]1CC[C@](CN)(Oc2ccc(C#N)cc2N)C1 | 2,081,781,169 | [C][C@@H1][C][C][C@][Branch1][Ring1][C][N][Branch1][#C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][Ring1][P] |
CC1(C)OB(c2ccnc(N[C@@H]3C[C@H]3C3CCOCC3)c2)OC1(C)C | 2,266,067,209 | [C][C][Branch1][C][C][O][B][Branch2][Ring1][=Branch2][C][=C][C][=N][C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][O][C][Ring2][Ring1][=Branch1][Branch1][C][C][C] |
CO[C@H](CS(=O)(=O)N1CC(C)(C)O[C@](C)(C(F)(F)F)C1)c1ccccc1 | 1,463,777,208 | [C][O][C@H1][Branch2][Ring2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][O][C@][Branch1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cccc([C@]2(C)NC(=O)N(NC(=O)CN3CCN(C)c4ncccc43)C2=O)c1 | 777,712,983 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=N] |
C[C@H]1C[C@H]1CNS(=O)(=O)CCCS(=O)(=O)Nc1ccsc1Cl | 349,574,079 | [C][C@H1][C][C@H1][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][Cl] |
C#CC(C)(C)C[C@H](O)[C@]1(N)CC[C@H](C)CC1 | 1,900,469,913 | [C][#C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][N][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2] |
CSCC[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)NCCCCc1ccccc1 | 1,869,933,722 | [C][S][C][C][C@H1][Branch2][Ring1][Branch1][N][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(c1cc(F)cc([N+](=O)[O-])c1F)N(CCCCl)Cc1ccccc1 | 1,914,610,824 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][F][N][Branch1][Branch1][C][C][C][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC[C@]1(C(=O)NC[C@H](O)Cc2cccc(F)c2)CN(C(=O)OC(C)(C)C)CCO1 | 1,569,708,177 | [C][O][C][C@][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring2][Ring1][O] |
C[C@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1C(=O)c1ccc(S(=O)(=O)CC(N)=O)cc1 | 807,815,563 | [C][C@H1][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][=C][Ring1][=N] |
COCC(C)(C)CCNC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 | 1,534,165,213 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C] |
COc1ccc(CN(C)C(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1F | 766,366,362 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][C][=C][Ring2][Ring1][=Branch2][F] |
CCCc1ccc(C(=O)C(C#N)=c2sc(=Cc3cccs3)c(=O)n2CCCSC)cc1 | 514,327,035 | [C][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][S][C][=Branch1][=Branch2][=C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][C][S][C][C][=C][Ring2][Ring1][N] |
CC(C)NC(=O)c1nnc(N2C[C@H](C)O[C@@H](c3ccccc3)C2)n1CCC1CC1 | 1,288,077,307 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][N][Ring2][Ring1][C][C][C][C][C][C][Ring1][Ring1] |
O=C(O)CN(C1CC1)S(=O)(=O)Cc1ccc(Cl)cc1Br | 776,668,087 | [O][=C][Branch1][C][O][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br] |
Cc1ccnc(-c2noc(CS(=O)(=O)CC(=O)N(C(C)C)C(C)C)n2)c1 | 414,428,699 | [C][C][=C][C][=N][C][Branch2][Ring2][=Branch1][C][=N][O][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] |
O=S(=O)(N[C@@H](CCO)c1ccco1)c1cc(Cl)ccc1C(F)(F)F | 510,013,740 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C=CCn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nnc1N1CCC(S(C)(=O)=O)CC1 | 1,508,068,258 | [C][=C][C][N][C][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][P][N][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] |
Cn1ccc(N2CCC[C@@H](N3CCN(c4cccc([N+](=O)[O-])c4)CC3)C2=O)n1 | 173,526,174 | [C][N][C][=C][C][Branch2][Ring2][#Branch1][N][C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][Ring1][#C][C][Ring2][Ring1][Branch1][=O][=N][Ring2][Ring1][O] |
Cc1cccc(N2CCN(CCCCNC(=O)[C@@H]3C[C@H]4CC[C@H]3NC4)CC2)c1 | 565,948,594 | [C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] |
C[C@H](CC(=O)N1CCC[C@H](C(=O)c2ccc(F)cc2)C1)NC(=O)c1ccccc1 | 131,624,920 | [C][C@H1][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(F)c(CNC(=O)Nc2ccc(CCN3CCOCC3)cc2)c1 | 621,409,718 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][#Branch2] |
CCN(Cc1cccc(F)c1)C(=O)Nc1ccc(S(=O)(=O)CCOC)cc1 | 503,226,741 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][C][=C][Ring1][=N] |
C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2cccnc2OCC(F)F)CC1 | 1,621,620,013 | [C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][C][Ring2][Ring1][Ring2] |
Cc1oc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(C)C1C[C@H]2C[C@@H]2C1 | 2,266,995,023 | [C][C][O][C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][=C][C][=Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
C[C@@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C | 749,483,096 | [C][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCn1cc([N+](=O)[O-])c(C(=O)N2CCC([C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)n1 | 756,818,695 | [C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][N] |
CCCCN(C)C(=O)C[S@](=O)[C@@H](C)C(=O)N[C@@H]1CCOc2ccccc21 | 154,719,736 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
CNC(=O)c1cccc(CCNC(=O)C(=O)N2CCC[C@H]2C2CCCCC2)c1 | 508,048,434 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] |
O=C1C[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4ccc5ncnn5c4)C[C@@H]32)CN1 | 1,790,856,437 | [O][=C][C][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2][C][N][Ring2][Ring1][=N] |
CO[C@H](Cn1c(CC2CC2)nnc1N1CCN[C@@H](C)C1)c1ccc(Cl)cc1 | 1,578,916,509 | [C][O][C@H1][Branch2][Ring1][N][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][=Branch2][N][C][C][N][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CC[C@@H](C[C@@H](C)CO)NC(=O)Nc1cc(S(=O)(=O)NC2CC2)ccc1OC | 437,671,724 | [C][C][C@@H1][Branch1][Branch2][C][C@@H1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][O][C] |
C=C(Br)CN(C)c1cc(CNCC(C)C)nc(C)n1 | 2,092,426,219 | [C][=C][Branch1][C][Br][C][N][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][N][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][Ring1][=N] |
Cc1cc(Cl)ccc1NC(=O)[C@H](C)OC(=O)[C@H]1C[C@]12C(=O)Nc1ccccc12 | 909,963,919 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][C][C@][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
Cc1ccc(C(=O)Nc2ncccc2OC(F)F)cc1NC(=O)c1ccc(Br)cc1 | 589,964,481 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
CCCOC[C@@H](Cc1cccc(Br)c1)NC(=O)Cn1cncn1 | 681,248,084 | [C][C][C][O][C][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1] |
C[C@@H]1CN(c2c(C#N)cnn2C)C[C@@H](C2CC2)O1 | 575,796,028 | [C][C@@H1][C][N][Branch1][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][P] |
Cc1ccnc(NC[C@H]2OCC[C@H]2C)c1C#N | 1,947,068,959 | [C][C][=C][C][=N][C][Branch1][O][N][C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=C][Ring1][=C][C][#N] |
C[C@H](S)C(=O)NC[C@@H]1CCN(C(=O)CCCCCCC(=O)OC(C)(C)C)[C@H]1c1cccnc1 | 1,813,042,395 | [C][C@H1][Branch1][C][S][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(=O)NCc1ccc(NC(=O)C(=O)NCC2CC(C)(C)CC(C)(C)C2)cc1 | 658,515,231 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] |
COC(=O)c1cccc(C(=O)NCCCS(=O)(=O)Cc2ccccc2)c1 | 52,825,234 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] |
C#CCCCC(=O)N1CCCCC[C@@H](NC(=O)[C@@]23CCC[C@@H]2C3)C1 | 1,290,562,935 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][Ring1][P] |
CC(C)Sc1ccc([C@H](C)NC(=O)C(=O)N2CCC[C@H]3C(=O)NC[C@H]32)cc1 | 571,188,905 | [C][C][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring1][=C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] |
CC[C@@H](CNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)Oc1ccccc1Cl | 177,375,001 | [C][C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
Cn1cc([C@H]2CN(c3nnc([C@H]4CCCOC4)n3CCSCCCO)CCO2)cn1 | 1,769,013,426 | [C][N][C][=C][Branch2][Ring2][Branch1][C@H1][C][N][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][O][C][C][S][C][C][C][O][C][C][O][Ring2][Ring1][Branch2][C][=N][Ring2][Ring1][=N] |
CN(C(=O)[C@@H]1CC12CCC2)[C@@H](CNCc1ccc(-c2nn[nH]n2)s1)C1CC1 | 1,590,975,897 | [C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][S][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
Cn1nccc1C1(O)C[C@@H]2CC[C@H](C1)N2C(=O)N[C@@H](C1CC1)[C@@H]1CCCOC1 | 1,550,978,626 | [C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][O][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
C[C@H](NC(=O)Nc1cccc(NC(=O)c2ccoc2)c1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 | 501,152,873 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][=C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S] |
O=C(N(O)Cc1ccccc1)C1(F)CCC1 | 1,923,208,547 | [O][=C][Branch1][=C][N][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][C][C][C][Ring1][Branch1] |
CCN(CC(=O)NCc1ccc(F)cc1)[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C | 534,274,627 | [C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C] |
C#CCCNCC[C@@H]1CCN(C(=O)[C@@H]2CCCN2c2ccccc2)C1 | 1,569,985,166 | [C][#C][C][C][N][C][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] |
CCC(C)(C)C(=O)N1CC[C@@H](CNC(=O)c2oncc2C)[C@H]1c1cccnc1 | 1,811,251,159 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][O][N][=C][C][=Ring1][Branch1][C][C@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C=C(C)CCC(=O)N[C@@H]1CCC[C@@H]1CNC(=O)Cc1occc1C | 1,533,108,768 | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=Ring1][Branch1][C] |
C=C(Br)Cn1c(COc2cc(C)ccc2C)nnc1N1C[C@H](C)O[C@@]2(CCO[C@@H]2C)C1 | 1,760,310,720 | [C][=C][Branch1][C][Br][C][N][C][Branch1][#C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring1][#C][N][C][C@H1][Branch1][C][C][O][C@@][Branch1][Branch2][C][C][O][C@@H1][Ring1][Branch1][C][C][Ring1][N] |
Cc1ccc(C(=O)Nc2cc([C@@H]3CCCCN3C(=O)c3cccc4c3oc3ccccc34)[nH]n2)c(C)n1 | 1,820,049,459 | [C][C][=C][C][=C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][S][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][N][=Ring2][Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring2][Ring2] |
CNC(=O)CCCS(=O)(=O)c1nnc(N2CCOCC2)n1C[C@H]1CCCO1 | 1,339,277,039 | [C][N][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][O][C][C@H1][C][C][C][O][Ring1][Branch1] |
O=C(O)C[C@H]1CCCN(C(=O)NCCN2CCC3(CCCCC3)CC2)CC1 | 840,989,837 | [O][=C][Branch1][C][O][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][C][C][Ring2][Ring1][#Branch1] |
CNC(=O)C(C)(C)Cn1c(-c2ccccc2C)nnc1N1CCc2nc(O)c(C#N)cc2C1 | 1,711,288,748 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][N][N][C][C][C][=N][C][Branch1][C][O][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][Ring1][=N] |
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cccnc1C(F)(F)F | 119,923,450 | [C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
O=C(CSc1ccccc1[N+](=O)[O-])N[C@@H](c1ccc2c(c1)OCCO2)C1CC1 | 543,144,431 | [O][=C][Branch1][S][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C@@H1][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CCC[C@@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)Cc2ccccc2)CC1 | 556,344,086 | [C][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
CN(C)C(=O)OC1CCN(C(=O)N[C@@H](c2ccccc2)C2CCOCC2)CC1 | 836,307,576 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] |