smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CNC(=O)c1ccc(C)c(NC(=O)Nc2cn(C)nc2C(C)C)c1 | 280,464,997 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] |
CC1(C)C[C@H](CNC[C@H](O)C[C@H]2CCCO2)O1 | 2,015,492,531 | [C][C][Branch1][C][C][C][C@H1][Branch1][S][C][N][C][C@H1][Branch1][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][O][Ring1][S] |
COC(=O)Nc1cc(C(=O)N[C@@H]2C[C@@H](N3CCOCC3)C23CCC3)cc(C(F)(F)F)c1 | 1,634,005,272 | [C][O][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][Ring1][Ring2][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch2] |
CC[C@@H](C)C[C@]1(C(=O)OC)CCCNC1 | 711,691,304 | [C][C][C@@H1][Branch1][C][C][C][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][N][C][Ring1][#Branch2] |
CCC(=O)N1CC(C)(C)CC[C@@H]1CNC(=O)C[C@@H]1CC(C)(C)CO1 | 1,453,223,833 | [C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1] |
O=S(=O)(c1occc1CO)N1CCC[C@@H](OCCO)C1 | 2,170,222,587 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][O][C][=C][C][=Ring1][Branch1][C][O][N][C][C][C][C@@H1][Branch1][Branch1][O][C][C][O][C][Ring1][#Branch2] |
CC(=O)[C@@H](C)CCCCC(=O)O[C@H](c1ccccc1)c1nccs1 | 124,898,298 | [C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1] |
CC(C)(C)OC(=O)N1CCC[C@H]1CCNCc1[nH]ccc1C(=O)O | 302,609,941 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][N][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O] |
CCCCCCC(=O)N1C[C@@H]2C(CNC(=O)c3cc[nH]c3CC)[C@H]2C1 | 1,286,258,857 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C@H1][Ring1][=C][C][Ring1][P] |
C[C@@H]1CCc2c(C(=O)N3CCCC[C@@H]3c3cc(NC(=O)[C@@H]4CNC(=O)O4)n[nH]3)n[nH]c21 | 1,815,278,245 | [C][C@@H1][C][C][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][=N][NH1][Ring1][=C][=N][NH1][C][=Ring2][Ring1][O][Ring2][Ring1][=C] |
CO[C@@]1(C)CCCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCC(F)(F)C2)CC1 | 1,769,696,592 | [C][O][C@@][Branch1][C][C][C][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][C][Ring2][Ring1][N] |
COCC[C@H](C)C(=O)c1ccc2ncn(C)c2n1 | 2,219,415,132 | [C][O][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
CCCONCC12CC(COC)(CO1)C2 | 1,958,463,593 | [C][C][C][O][N][C][C][C][C][Branch1][Ring2][C][O][C][Branch1][Branch1][C][O][Ring1][Branch2][C][Ring1][=Branch2] |
CC[C@H](CN(CC)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1 | 482,251,462 | [C][C][C@H1][Branch2][Ring2][Branch1][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](NC(=O)[C@@]12C[C@@H](CO1)C2(C)C)[C@@H](C)O | 2,251,181,172 | [C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@][C][C@@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][Branch1][C][C][C][C@@H1][Branch1][C][C][O] |
Cc1c(OC[C@@H]2COCC[C@H]2NC(=O)OC(C)(C)C)ccnc1F | 2,017,860,316 | [C][C][=C][Branch2][Ring1][=Branch2][O][C][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][Ring2][Ring1][=Branch1][F] |
O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)N1N=C(c2ccco2)C[C@H]1c1ccco1 | 247,730,673 | [O][=C][Branch2][Ring1][Branch2][C][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C@H1][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1] |
FC1(F)CN[C@H](CN2CC[C@@H]3C[C@@H]32)C1 | 713,127,769 | [F][C][Branch1][C][F][C][N][C@H1][Branch1][N][C][N][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1][C][Ring1][=N] |
C[C@H](O)[C@H](C)N1CCC2(CCCO2)CC1 | 1,928,182,838 | [C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][N][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][#Branch2] |
COC[C@H]1C[C@H](NC2=NC[C@H](OC)CS2)C1 | 2,245,978,229 | [C][O][C][C@H1][C][C@H1][Branch1][=C][N][C][=N][C][C@H1][Branch1][Ring1][O][C][C][S][Ring1][Branch2][C][Ring1][=N] |
Cn1nc(C2CCOCC2)cc1C(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1 | 1,568,234,343 | [C][N][N][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] |
C[C@@H]1SCC[C@]1(C(=O)O)N(C)[C@H]1CS[C@H](C(F)(F)F)C1 | 2,371,782,496 | [C][C@@H1][S][C][C][C@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C@H1][C][S][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2] |
Cc1nnc(CN[C@@]23CCC[C@H]2CSC3)o1 | 1,993,707,012 | [C][C][=N][N][=C][Branch1][#C][C][N][C@@][C][C][C][C@H1][Ring1][Branch1][C][S][C][Ring1][Branch2][O][Ring1][#C] |
CC[C@H]1C[C@@H](Nc2ncc(N)cn2)CCO1 | 1,985,947,297 | [C][C][C@H1][C][C@@H1][Branch1][=N][N][C][=N][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C][C][O][Ring1][=C] |
C[C@@H](NC(=O)Nc1ccnn1C)C(C)(C)C | 124,903,076 | [C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] |
NC(=O)c1cc(Br)cc(S(=O)(=O)N2CCO[C@@H](COCC3CC3)C2)c1 | 443,199,596 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][N][=C][Ring2][Ring1][=Branch1] |
CC[C@@H]1C[C@H]1NS(=O)(=O)C[C@H]1CC[C@H](C)O1 | 2,063,968,845 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C@H1][Branch1][C][C][O][Ring1][=Branch1] |
CN(CC1(C)COC1)C(=O)c1ccc(Br)c(F)c1F | 628,677,639 | [C][N][Branch1][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][F] |
C[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1C)C(=N)NO | 2,019,820,219 | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=N][N][O] |
CN1CCCC[C@H](N[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)C2)C1 | 1,976,022,152 | [C][N][C][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][C@H1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][Ring2][Ring1][=Branch1] |
COC(=O)C[C@H]1CCCN1C(=O)C12CC(C1)C2 | 599,704,714 | [C][O][C][=Branch1][C][=O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][Ring1][Branch1] |
Cc1cc(Cn2c(N3CCC[C@H](N4CCCS4(=O)=O)C3)nnc2C(C)(C)C)n(C)n1 | 1,612,470,761 | [C][C][C][=C][Branch2][Ring2][#Branch2][C][N][C][Branch2][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][Ring1][=N][=N][N][=C][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring2][Ring1][=N] |
CCN1C[C@H](C(=O)N[C@@H](C)CNCC(=O)NCC2CC2)CC1=O | 1,445,557,789 | [C][C][N][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring2][=O] |
C[C@@H]1C[C@H](O)[C@@H](C)N(c2ccc(C=O)nc2)C1 | 2,214,800,858 | [C][C@@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][=O][N][=C][Ring1][Branch2][C][Ring1][S] |
O=C(c1cc(C(F)F)[nH]n1)N1CC[C@H](CCNCC2CCCC2)C1 | 1,700,078,874 | [O][=C][Branch1][#C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][NH1][N][=Ring1][Branch2][N][C][C][C@H1][Branch1][N][C][C][N][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C] |
Cc1cncnc1[C@@H](N)Cc1csc(NC(=O)OC(C)(C)C)n1 | 1,982,710,805 | [C][C][=C][N][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][N][C][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=N] |
O=C(N1CCC[C@@H](O)CC1)C1(C2CC2)CCC1 | 908,455,604 | [O][=C][Branch1][=N][N][C][C][C][C@@H1][Branch1][C][O][C][C][Ring1][Branch2][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][#Branch1] |
CCN[C@H](CCCOCc1ccccc1)Cc1cccc(Cl)c1F | 719,498,766 | [C][C][N][C@H1][Branch1][=C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] |
CO[C@H](C)CO[C@H]1[C@H]2CCCC[C@@H]2C[C@H]1N | 1,986,019,952 | [C][O][C@H1][Branch1][C][C][C][O][C@H1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N] |
Cc1ccc(N2N=C(Br)C[C@H]2C(=O)N[C@@H](C(N)=O)c2ccc(Cl)cc2)cc1 | 1,648,022,508 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][N][=C][Branch1][C][Br][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] |
Cc1cn(C)c([C@]2(O)CCC[C@@H]3CNCC[C@H]32)n1 | 2,218,419,414 | [C][C][=C][N][Branch1][C][C][C][Branch2][Ring1][C][C@][Branch1][C][O][C][C][C][C@@H1][C][N][C][C][C@H1][Ring1][=Branch1][Ring1][O][=N][Ring1][P] |
O=C(CN[C@@H]1CC[C@@H]2CC[C@@H]21)N1CCCCC1 | 1,941,019,104 | [O][=C][Branch1][=C][C][N][C@@H1][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
O=C1N[C@@H](C2CCCCCC2)C(=O)N1C[C@H]1CCN1C1CCCC1 | 629,487,087 | [O][=C][N][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C@H1][C][C][N][Ring1][Ring2][C][C][C][C][C][Ring1][Branch1] |
N#Cc1ncc(N2CCc3cccc(F)c3C2)nc1-c1nn[nH]n1 | 1,581,883,344 | [N][#C][C][=N][C][=C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][O][N][=C][Ring1][P][C][N][=N][NH1][N][=Ring1][Branch1] |
CCCN(CCNC(=O)[C@@H]1CC1(C)C)C(=O)C1(C(F)F)CCC1 | 1,497,235,060 | [C][C][C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][Ring1][#Branch1] |
Cc1c[nH]nc1CN1CC[C@@H](CO)C12CC2 | 1,988,747,920 | [C][C][=C][NH1][N][=C][Ring1][Branch1][C][N][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][C][Ring1][Ring1] |
COC(=O)c1coc(C(=O)N2CC[C@@](C)(c3cccc(OC)c3)C2)c1 | 598,225,504 | [C][O][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][Branch1] |
NCC1(CC(=O)N2CC3CCC2CC3)CCC1 | 393,867,503 | [N][C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][C][C][Ring1][#C] |
CCOC1([C@H](O)C[C@H]2CCC3(CC3)C2)CNC1 | 2,004,144,888 | [C][C][O][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C][C@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch1][C][N][C][Ring1][=C] |
COC(=O)[C@@H]1CCc2sc(NC(=O)[C@@H]3CCCC34CC4)nc2C1 | 600,021,748 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][=N][C][=Ring1][#C][C][Ring2][Ring1][Ring1] |
COc1cccc(-c2nc(-c3ccc(CS(=O)(=O)Cc4ccc(N)cc4)cc3)cs2)c1 | 1,857,849,852 | [C][O][C][=C][C][=C][C][Branch2][Ring2][N][C][=N][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][=C][S][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] |
NN[C@@H](c1ccnnc1)c1cc(F)ccc1F | 132,483,822 | [N][N][C@@H1][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
O=C(N[C@@H]1CCCc2nc(-c3ccc(F)cc3)sc21)c1c(Cl)nc2ccccn12 | 729,421,089 | [O][=C][Branch2][Ring1][N][N][C@@H1][C][C][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=Ring1][N][Ring1][S][C][=C][Branch1][C][Cl][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1] |
Cc1cc(CN2CCO[C@@H](C)[C@H]2C)nnc1C | 2,019,488,838 | [C][C][=C][C][Branch1][=C][C][N][C][C][O][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][=N][N][=C][Ring1][#C][C] |
O=C(CSc1nnc2ccccn12)N[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1 | 543,004,463 | [O][=C][Branch1][S][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
Cc1nc([C@H](O)[C@H]2CCc3cccnc32)nn1C | 2,070,708,364 | [C][C][=N][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][=N][N][Ring1][S][C] |
CC(C)OCCN1CC[C@@H]2[C@H]1CCCN2C(=O)Cc1ccc(F)cc1 | 1,440,196,285 | [C][C][Branch1][C][C][O][C][C][N][C][C][C@@H1][C@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCCCCC(=O)N1C[C@@H](NC(=O)CCc2ccccn2)C(C)(C)C1 | 1,335,267,749 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C] |
CSCC(=O)N[C@@H](C)[C@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1 | 1,050,402,847 | [C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][Ring1][=C] |
CC(C)(C)OC(=O)N1CCN([C@H]2CCCN(Cc3cc(-c4ccccc4)n[nH]3)C2)C(=O)C1 | 777,223,860 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][Ring2][Ring1][C][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2] |
COC[C@H](O)CN1CC[C@H](NC(=O)CCn2cccn2)[C@H]1C | 1,365,884,136 | [C][O][C][C@H1][Branch1][C][O][C][N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=N][Ring1][Branch1][C@H1][Ring1][#C][C] |
CCN(CCCNC(=O)CCn1cccc1)C(=O)[C@@H](C)C(C)(C)C | 1,720,628,153 | [C][C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
COC(=O)[C@H]1CCCC[C@H]1S(=O)(=O)NCc1cccc(NC(=O)Cn2cccn2)c1 | 475,590,886 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][#C] |
C=CC(C)(C)CC(=O)NCC1(O)CN(C(=O)c2cnn(C)c2C)C1 | 1,043,206,205 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=C] |
CN(C)CCOC1CCN(C(=O)C2CS(=O)(=O)C2)CC1 | 631,270,967 | [C][N][Branch1][C][C][C][C][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][C][Ring1][=C] |
C[C@H](NCC1CC(NC(=O)C(C)(C)F)C1)C(=O)NC(N)=O | 1,485,084,335 | [C][C@H1][Branch2][Ring1][Branch2][N][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] |
CCC(CC)CN1CC[C@](O)(CNC(=O)[C@H]2CCCCC2(F)F)C1 | 1,376,047,150 | [C][C][C][Branch1][Ring1][C][C][C][N][C][C][C@][Branch1][C][O][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][F][F][C][Ring2][Ring1][C] |
CN(CCNCC(=O)NCC(F)(F)F)C(=O)Cc1cc[nH]n1 | 1,714,693,069 | [C][N][Branch2][Ring1][Ring1][C][C][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][=C][NH1][N][=Ring1][Branch1] |
C[C@H](C(=O)Nc1cc([C@H]2CCCCN2C(=O)c2c(O)cc(O)cc2O)[nH]n1)n1cnnn1 | 1,822,858,901 | [C][C@H1][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][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][NH1][N][=Ring2][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] |
COCCO[C@H](C)c1nnc(N2C[C@@H](C)[C@@H](N3CCOCC3)C2)n1C1CC(C(C)(C)C)C1 | 1,749,931,899 | [C][O][C][C][O][C@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C@@H1][Branch1][C][C][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][N][Ring1][P][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] |
CC[C@@H](CCNC(=O)OC(C)(C)C)CC[C@H](O)CC(C)(C)CC | 713,367,171 | [C][C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][C] |
COc1c(Cl)cccc1-n1cncc1CN | 1,987,710,846 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=C][Ring1][Branch1][C][N] |
C[C@H](NC(=O)Cc1nc[nH]n1)[C@H](C)NC(=O)c1cnsn1 | 1,394,933,583 | [C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][=C][NH1][N][=Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][S][N][=Ring1][Branch1] |
CC[C@H](N[C@H]1C[C@@H](NC(=O)CNC(=O)C(C)(C)C)C1)c1ccccc1 | 1,491,078,413 | [C][C][C@H1][Branch2][Ring1][=C][N][C@H1][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](C)C[C@@H](N)CN1CC[C@@H](CN(C)C)C1 | 688,543,620 | [C][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][N][C][N][C][C][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Ring1][=Branch2] |
O=C(Nc1cc(N2CCCS2(=O)=O)ccc1F)C(=O)N1CCC[C@@H]1CN1CCCC1 | 438,715,514 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][C][=C][Ring1][=N][F][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C][C][Ring1][Branch1] |
CCN1C(=O)C[C@H](C(=O)NCc2cc(F)ccc2CS(C)(=O)=O)[C@H]1c1cccnc1 | 1,126,762,774 | [C][C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@H1][Ring2][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1nn(C)cc1C(=O)NCCCNc1ncc(C#N)cc1F | 1,094,343,999 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F] |
COC(=O)N(C)CCN(C)C(=O)NC[C@@H](c1ccccc1)C(C)C | 851,956,754 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] |
CCN1CCN(c2ccc(Cl)cc2NC(=O)C(=O)NCc2nnc3n2CCCC3)CC1 | 643,088,609 | [C][C][N][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=N] |
CC1(C)CC[C@H](CNC(=O)N[C@H](C[C@H]2CCCO2)C(F)(F)F)O1 | 654,263,951 | [C][C][Branch1][C][C][C][C][C@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][=Branch1] |
O=C(c1cc(Cl)ccc1Br)N1C[C@H]2C[C@H]1[C@H]2CO | 2,082,851,700 | [O][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][N][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Ring2][C][O] |
COC[C@H](OC)c1ccccc1C[C@@H](C)N | 258,545,072 | [C][O][C][C@H1][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N] |
CCc1occ(C)c1C(=O)N(C)C[C@@H](C)CO | 1,947,524,703 | [C][C][C][O][C][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][O] |
CC(C)N1CC(NC2CC3(CC(F)C3)C2)C1 | 2,243,014,591 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][C][N][C][C][C][Branch1][=Branch2][C][C][Branch1][C][F][C][Ring1][Branch1][C][Ring1][Branch2][C][Ring1][=N] |
C[C@H]1CCC[C@H](CNCC2(O)CCC2)O1 | 656,709,376 | [C][C@H1][C][C][C][C@H1][Branch1][=N][C][N][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][O][Ring1][=C] |
COCCC(C)(C)Cn1c(N2CCN(C)C(=O)[C@@H]2C)nnc1C1(c2ccccc2)CCC1 | 1,301,431,561 | [C][O][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][S][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C][=N][N][=C][Ring1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] |
COCc1ccc(CN2CC([C@H](C)NC(=O)Cc3ccco3)C2)cc1 | 1,403,326,155 | [C][O][C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][Branch2][Ring1][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] |
Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1 | 11,909,667 | [C][C][=C][C][=C][Branch2][Ring2][=C][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][=C][C][=C][C][=C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][S] |
C[C@H]1CC[C@H]1NCCn1cc(C#N)cn1 | 380,089,700 | [C][C@H1][C][C][C@H1][Ring1][Ring2][N][C][C][N][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][#Branch1] |
COc1ccccc1[C@H](NN)c1ncccc1F | 229,703,480 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][F] |
O[C@H]1CO[C@]2(CCc3ccc(F)cc32)C1 | 1,959,809,837 | [O][C@H1][C][O][C@][Branch1][S][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][=C] |
CCNS(=O)(=O)[C@H]1C=CCCCC1 | 1,883,443,858 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][=C][C][C][C][C][Ring1][#Branch1] |
COCCC[C@@H](Cc1ccccc1)NC(=O)N1CCCN(c2ccc(OC)cc2)CC1 | 792,286,437 | [C][O][C][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][#C] |
CC/C=C/CCN1[C@H]2CC[C@H]1CN(C(=O)c1cn(C3CCC3)nn1)C2 | 1,481,379,680 | [C][C][/C][=C][/C][C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=N][Ring1][=Branch2][C][Ring2][Ring1][C] |
C[C@H](F)CCNC[C@H]1CCCN1C(=O)c1cnc2cnccc2c1 | 1,482,059,908 | [C][C@H1][Branch1][C][F][C][C][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
N[C@H]1C[C@H](N2[C@H]3CC[C@H]2COC3)C12CCC2 | 702,608,309 | [N][C@H1][C][C@H1][Branch1][=N][N][C@H1][C][C][C@H1][Ring1][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][N][C][C][C][Ring1][Ring2] |
COC[C@H](C)CN[C@@H]1CCN(c2cccc(Br)c2)C1 | 553,710,721 | [C][O][C][C@H1][Branch1][C][C][C][N][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][N] |
Cc1cc(C)nc(SC[C@@H](N)C2CC2)n1 | 81,878,167 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][N][S][C][C@@H1][Branch1][C][N][C][C][C][Ring1][Ring1][=N][Ring1][=C] |
Cc1cc(C)n2c([C@@H]3C[C@]3(C)C(=O)O)nnc2n1 | 713,542,321 | [C][C][C][=C][Branch1][C][C][N][C][Branch1][=C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][O][=N][N][=C][Ring1][N][N][=Ring1][P] |