smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
C=CCCCN1CC[C@H](NC(=O)c2cc(C3CC3)nn2C)C[C@H]1C | 1,502,932,247 | [C][=C][C][C][C][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][C][C@H1][Ring2][Ring1][C][C] |
C=CCNCCCN(Cc1ccccc1)C(=O)c1c(C)nn(C)c1C | 1,734,273,801 | [C][=C][C][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
C=C[C@@H](C1CC1)N(C)[C@]1(C(=O)O)CN(C(=O)OC(C)(C)C)[C@@H]1CC | 2,306,522,370 | [C][=C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=C][C][C] |
O=C(CC(F)(F)F)N1CCCC[C@@H]1CNCc1ccccc1-c1nn[nH]n1 | 1,581,957,375 | [O][=C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1] |
Cc1ccc(OS(=O)(=O)CCOC(C)C)c(I)n1 | 158,081,500 | [C][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][Branch1][C][I][=N][Ring1][P] |
C[C@H]1CN(C(=O)Cn2cc(NC(=O)N3CCCC[C@@H](C)C3)cn2)C[C@@H](C)O1 | 187,444,976 | [C][C@H1][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=N][Ring1][S][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2] |
C[C@@H](Cc1ccccc1)C(=O)NC/C=C/CNC(=O)C#CC(C)(C)C | 1,689,325,926 | [C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][Branch1][C][C][C] |
COCCS(=O)(=O)Nc1nc(-c2ccc3c(c2)CN(C)C(=O)N3)cs1 | 366,878,970 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][=C][S][Ring1][P] |
Cc1ncc2n1C[C@@H](C(=O)N1CCN(c3ccc(Cl)c(Cl)c3)CC1)CC2 | 617,775,985 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] |
CC#CCN[C@@H]1CCCCCN(C(=O)c2ccc(N(C)C)cc2)C1 | 1,689,271,745 | [C][C][#C][C][N][C@@H1][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
Cc1noc(CSc2ccc(C(=O)N3CCNC(=O)c4ccccc43)cc2)n1 | 438,952,152 | [C][C][=N][O][C][Branch2][Ring2][Branch1][C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][O] |
CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2sccc2C(C)C)cs1 | 920,552,599 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring1][P] |
COC[C@@H]1CN(C(=O)c2ccc(OC)nc2)CCN1c1ccc(C#N)c(C(F)(F)F)c1 | 1,548,402,259 | [C][O][C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][C][N][Ring1][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N] |
CS(=O)(=O)CC1(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1 | 463,306,295 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] |
C=C[C@H](C)CCN(C)c1ccc(CNC)nc1 | 2,250,978,909 | [C][=C][C@H1][Branch1][C][C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][C][N][C][N][=C][Ring1][=Branch2] |
C=C(C)CNCCCCSC | 229,251,083 | [C][=C][Branch1][C][C][C][N][C][C][C][C][S][C] |
CNS(=O)(=O)c1ccccc1S(=O)(=O)N1CCO[C@@H]2C[C@H](N(C)C)CC[C@H]21 | 443,029,781 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch2][Ring1][=N] |
NC(=O)CSCC(=O)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 | 118,326,848 | [N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C] |
CC(=O)N1C[C@@H]2CCC[C@H](NC(=O)Nc3ccc(C)c(N4CCCC4)c3)[C@H]2C1 | 881,002,204 | [C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
COc1cc(Br)ccc1[C@H](C)NC(=O)N1CCN(C(=O)C(OC)OC)CC1 | 1,634,326,128 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][O][C][C][C][Ring1][=N] |
COC(=O)COc1ccccc1CN1Cc2c(OC)ccc(OC)c2[C@H](O)C1 | 891,524,581 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C][Ring1][#C] |
C#CC(C)(C)CN1CC[C@](C)(CC)C1=O | 1,960,672,248 | [C][#C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C@][Branch1][C][C][Branch1][Ring1][C][C][C][Ring1][Branch2][=O] |
CCC[C@H](C(=O)O)[S@](=O)Cc1csc(-c2cccc(OC)c2OC)n1 | 568,845,684 | [C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][S@][=Branch1][C][=O][C][C][=C][S][C][Branch1][#C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=N][Ring1][#C] |
O=C(CCNC(=O)C(=O)NCc1cccc(C(F)(F)F)c1)NC1CCCCC1 | 284,038,358 | [O][=C][Branch2][Ring1][S][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)C2)C1 | 823,141,319 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
Cc1cc(NC(=O)c2cc3c(c([N+](=O)[O-])c2)OCO3)nn1-c1ccccc1Cl | 490,686,630 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][C][O][Ring1][#Branch2][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCCC(=O)N3CCN(C)CC3)c2)cc1 | 522,733,816 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N] |
O=C(Nc1ccc2occc(=O)c2c1)C(=O)N1CC[C@H]2[C@@H](CCCN2C2CC2)C1 | 1,336,638,827 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][O][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Branch1][N][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N] |
CC[C@@H](C#N)N[C@@H](C)Cc1ccco1 | 43,540,698 | [C][C][C@@H1][Branch1][Ring1][C][#N][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] |
Cc1nccn1[C@H](C)C(=O)Nc1ccc(C2(NC(=O)c3ccc4sccc4c3O)CCC2)cc1 | 1,791,932,030 | [C][C][=N][C][=C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][O][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] |
C[C@H](C(=O)N1CCCC12CN(C(=O)C1=NNC(=O)C1)C2)[S@](=O)c1ccccc1 | 1,845,777,716 | [C][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=N][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][Ring1][N][S@][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(N[C@@H]1CCCc2ccc(F)cc21)c1ccc(=O)n(-c2ccccc2F)n1 | 477,480,959 | [O][=C][Branch2][Ring1][Ring1][N][C@@H1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][=C] |
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N[C@@H]1CCCc2cccnc21 | 921,838,784 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] |
O=C(O)C1CC2(CC[C@@H](CNC(=O)C3(c4ccccc4Cl)CCC3)O2)C1 | 1,594,904,129 | [O][=C][Branch1][C][O][C][C][C][Branch2][Ring2][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring1][O][O][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1] |
C[C@H]1CCCc2ccccc2[C@@H]1NS(=O)(=O)c1cnnn1-c1ccccc1 | 1,309,382,060 | [C][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=CCn1c(=C(C#N)C(=O)NC(C)C)sc(=Cc2ccnc(OC)n2)c1=O | 459,796,573 | [C][=C][C][N][C][=Branch1][S][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][C][=Branch1][=C][=C][C][=C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][Ring2][Ring1][#Branch1][=O] |
COc1cc(S(=O)(=O)Nc2nc3c(C)c(F)ccc3s2)ccc1C(=O)O | 1,610,308,112 | [C][O][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][Branch1][C][F][=C][C][=C][Ring1][Branch2][S][Ring1][O][=C][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O] |
CC(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C1CCCCC1 | 329,650,527 | [C][C][Branch1][C][C][C][N][C][Branch2][Ring1][Ring1][C@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
CC(C)CCC[C@@H](C)NC(=O)CNc1ccc(S(=O)(=O)N(C)C(C)C)cc1 | 486,527,091 | [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C] |
Cc1nnnn1/C(=C\c1ccccc1)C(=O)NCc1cnn(CC(F)(F)F)c1 | 763,837,628 | [C][C][=N][N][=N][N][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2] |
CCOC1CC(CN[C@@H](C)c2ccccc2-n2ccnn2)(N2CCOCC2)C1 | 287,313,998 | [C][C][O][C][C][C][Branch2][Ring1][=Branch1][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=N][Ring1][Branch1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
COc1ccc(C2=NO[C@H](CNC(=O)c3cccc4cccnc34)C2)cc1F | 801,359,414 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][O][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][F] |
C[C@H](CCCNC(=O)[C@H](C)C1CC1)NC(=O)CC#Cc1ccccc1 | 1,679,331,069 | [C][C@H1][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCC(=O)NC[C@H]1CCN(C(=O)c2ccc(NC)cc2)[C@H]1c1cccnc1 | 1,806,402,249 | [C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][N][C][C][=C][Ring1][Branch2][C@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C=C[C@](C)(CC)C(=O)N[C@H](CNC(=O)c1cnn(CC)c1)C(C)(C)C | 1,572,531,919 | [C][=C][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
O=C1COc2ccc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2N1 | 60,732,281 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C][C][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][N] |
C[C@H]1CN(S(=O)(=O)c2ccc(F)c3ncccc23)c2ccc(F)cc2O1 | 172,898,105 | [C][C@H1][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][=Branch2] |
COC(=O)CCCOc1ccc(CNC(=O)N[C@H]2CCC[C@H](SC)C2)cc1 | 522,701,022 | [C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][Ring1][S][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] |
O=C(NCC(F)(F)F)[C@H]1CCN(CC[C@@H]2Sc3ccccc3NC2=O)C1 | 660,331,045 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][N][Branch2][Ring1][C][C][C][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][Ring2][Ring1][C] |
C#CCC1(NC(=O)[C@H]2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)CCC1 | 2,059,561,307 | [C][#C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][N][C][Ring1][#C][C][C][C][Ring2][Ring1][=Branch1] |
O=C(CN1CCOCC1)N1CCN(C(=O)NCCCOc2ccc(F)cc2)CC1 | 60,573,913 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] |
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)[C@@H]2CCN(c3ccccc3)C2)C1=O | 823,979,682 | [C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][Ring2][Ring1][#Branch2][=O] |
CN(C)c1ccc(C(=O)N[C@H](CCNC(=O)OC(C)(C)C)C(F)F)cc1F | 1,324,916,079 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch1][F] |
NCCc1nc(C(=O)NC[C@H](c2cccc(Cl)c2)N2CCOCC2)cs1 | 262,418,202 | [N][C][C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][#Branch1] |
C#CC(=O)N[C@H]1CCC[C@H](CCC)CC1 | 1,958,453,655 | [C][#C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][Ring2][C][C][C][C][C][Ring1][#Branch2] |
C[C@@H](NC(=O)C(=O)Nc1cc(-c2ccc(Cl)s2)nn1C)[C@H]1CCCNC1 | 415,355,666 | [C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][Ring1][O][C][C@H1][C][C][C][N][C][Ring1][=Branch1] |
CC[C@H](C#N)C(=O)NC[C@]1(C)C=CCCC1 | 1,937,476,198 | [C][C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][=C][C][C][C][Ring1][#Branch1] |
CC[C@@H](C)c1nnc(N(C)C[C@@H](C)C(=O)NC)n1Cc1c(F)cccc1Cl | 1,305,376,344 | [C][C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][S][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][N][Ring1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] |
O=C(NC1(CO)CCSCC1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 | 516,546,756 | [O][=C][Branch1][=C][N][C][Branch1][Ring1][C][O][C][C][S][C][C][Ring1][Branch2][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring1][P] |
COC(=O)C(C)(C)n1cc(NC(=O)N[C@@H](CO)Cc2ccc(C)c(C)c2)cn1 | 597,107,625 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Branch1] |
C[C@H](NC(=O)C(=O)NCCCNC(=O)/C=C\c1ccccc1)c1ccccc1 | 1,258,117,571 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(-n2cccn2)nc1 | 603,495,166 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][=N][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O] |
CN1C(=O)COc2cc(NC(=O)C(=O)N[C@H]3CS(=O)(=O)c4ccccc43)ccc21 | 579,311,276 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][N] |
CC[C@H](C)OC(=O)C1(C#N)CC(C)C1 | 767,421,502 | [C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][Branch1][C][C][C][Ring1][#Branch1] |
C[C@H](O)CCNC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 | 136,107,993 | [C][C@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][S] |
COCCN([C@H]1CCC[C@@H]1C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1C | 486,605,265 | [C][O][C][C][N][Branch1][=Branch2][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C] |
Cn1ncc(CNCc2cccc(C#N)c2)c1NC(=O)OC(C)(C)C | 382,423,962 | [C][N][N][=C][C][Branch1][S][C][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][S][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(OCC(=O)N(Cc1ccccc1)CC(F)(F)F)c1cnn(C2CCC2)c1 | 923,864,807 | [O][=C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=Ring1][=Branch2] |
Cc1cc(C)nc(N2CCN(c3nnc(C(=O)NC(C)C)n3CC[C@@H]3CCOC3)CC2)n1 | 1,289,349,534 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][=Branch2][N][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][#C] |
COc1ccc(C(=O)Nc2cc([C@H]3CCCCN3C(=O)c3ccccc3C(F)(F)F)[nH]n2)s1 | 1,816,129,837 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][=N][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring2][Ring1][#Branch1][S][Ring2][Ring1][#C] |
CN(C)CCO[C@@H]1CCN(c2nc(C(F)(F)F)c(Br)s2)C1 | 418,895,090 | [C][N][Branch1][C][C][C][C][O][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][Br][S][Ring1][#Branch2][C][Ring1][#C] |
CC1(C)[C@H]2CCCN(C(=O)C(=O)NCCSCc3ccnc(Cl)c3)[C@H]1C2 | 846,732,850 | [C][C][Branch1][C][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][S][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][Branch2][C][Ring2][Ring1][#Branch1] |
O=C(/C=C/C1CC1)Nc1ccc(C2(NC(=O)c3ccc(CO)o3)CCC2)cc1 | 1,786,158,857 | [O][=C][Branch1][Branch2][/C][=C][/C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] |
CC(C)Oc1ccccc1[C@@H](C)NC(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 | 516,718,458 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] |
Cc1ccc(CCNC=C(C#N)C(=O)Nc2cc(Cl)ccc2C)cc1 | 2,325,148,749 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch2] |
CN(C)c1cc(C(=O)O)ccc1NC(=O)NC[C@@H]1CC2(CCOCC2)CO1 | 1,598,297,795 | [C][N][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] |
CC1(C)[C@H](NC(=O)N(Cc2cccs2)[C@@H]2C=C[C@H](CO)C2)[C@@H]2CCCO[C@H]21 | 548,807,252 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C@@H1][C][=C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C@@H1][C][C][C][O][C@H1][Ring1][=Branch1][Ring2][Ring1][#Branch2] |
CC[C@@H]1CN(c2nnc(Cc3ccc4cc[nH]c4n3)n2CCOC)C[C@H](C)O1 | 1,345,286,112 | [C][C][C@@H1][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][#C][C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][N][Ring1][#C][C][C][O][C][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2] |
COc1ccccc1OC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 | 737,465,429 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] |
COC1(CNC(=O)CNS(=O)(=O)c2cc(C)ccc2C)CCC(C)CC1 | 581,222,626 | [C][O][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
C[C@H](C(=O)N1CCC(C(N)=O)CC1)N1CCN(c2nnc(C(F)(F)F)s2)CC1 | 485,853,955 | [C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][N][C][C][N][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][C][Ring1][#C] |
COCCO[C@@H](C)c1nnc(N2CCc3cc(C)ccc32)n1C[C@@H]1CCOC1 | 291,386,923 | [C][O][C][C][O][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][P][N][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][Ring1][#C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
C[C@@H](NC(=O)CCc1ccccc1)C(=O)NCc1cccnc1OC1CCCC1 | 440,761,312 | [C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1] |
Cn1cnc(NC(=O)NC[C@H]2CCCCCN2C(=O)OC(C)(C)C)cc1=O | 1,673,032,726 | [C][N][C][=N][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][=Branch2][=O] |
CC(C)c1nc(C(=O)Nc2ccc(C3(NC(=O)c4cncc(C(F)(F)F)c4)CCC3)cc2)co1 | 1,787,026,676 | [C][C][Branch1][C][C][C][=N][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][=C][O][Ring2][Ring1][#C] |
COc1cc(C)c(S(=O)(=O)N[C@H](C)C(=O)NCCc2ccccc2)c(C)c1 | 581,299,190 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2] |
C=CCC1(c2nc(-c3cn[nH]c3)no2)CCC1 | 896,544,936 | [C][=C][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][C][Ring1][=C] |
NC(=O)[C@H](N)CCC(=O)NC[C@H]1CCN(C(=O)c2ccncc2)[C@@H]1c1cccnc1 | 1,807,186,689 | [N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCOc1cccc2[nH]cc(CC(=O)N[C@H](C)c3ncc(C(=O)OC)s3)c12 | 424,987,351 | [C][C][O][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][Ring1][=Branch2][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] |
CCc1cnc(CN(C)c2nnc(CC3CC3)n2Cc2ccc(OC)nc2)s1 | 1,694,562,621 | [C][C][C][=C][N][=C][Branch2][Ring2][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][S][Ring2][Ring1][#Branch2] |
O=C(CCBr)Nc1cc([C@H]2CCCCN2C(=O)CC[C@@H]2CNc3ccccc3C2)[nH]n1 | 1,816,782,108 | [O][=C][Branch1][Ring2][C][C][Br][N][C][C][=C][Branch2][Ring1][=N][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C@@H1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][NH1][N][=Ring2][Ring1][=Branch2] |
C[C@H](O)C[C@@H](C)NC(=O)c1ccsc1C#N | 907,314,981 | [C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][#N] |
COc1ccnc(N2CCN(C(=O)C(=O)Nc3cnn(-c4ncccn4)c3)CC2)c1 | 444,564,974 | [C][O][C][=C][C][=N][C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N] |
O=C(CCc1nc(-c2ccsc2)no1)N[C@@H]1CCCC[C@H]1N1CCOCC1 | 372,809,113 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
O=C(NCc1ccc(CN2CCCCC2)cc1)N1CC[C@H](N2CCOC2=O)C1 | 853,248,920 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][Ring1][O] |
C=CCC(CC=C)C(=O)N1CC[C@H](CNC(=O)CS[C@H]2CCCCO2)[C@@H]1c1cccnc1 | 1,810,342,130 | [C][=C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][S][C@H1][C][C][C][C][O][Ring1][=Branch1][C@@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1oc(-c2cccs2)nc1C(=O)N1CCCC[C@@H]1[C@@H]1C[C@H](N)CCO1 | 846,698,641 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][C][C@H1][Branch1][C][N][C][C][O][Ring1][#Branch1] |
C[C@@H](NC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21)c1cccc(-c2nn[nH]n2)c1 | 820,321,239 | [C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O] |
O=C(Cc1n[nH]c2ccccc12)N1CC[C@@H](c2cc(O)nc(N3CCCC3)n2)C1 | 864,860,019 | [O][=C][Branch1][#C][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C@@H1][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][O][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][N][C][Ring1][P] |
CN(CCS(C)(=O)=O)c1nnc([C@@H]2CCCOC2)n1CCOc1cccc(F)c1 | 1,517,357,101 | [C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][N][=C][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][O][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |