smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)[C@@](C)(CO)NC(=O)CNC1CCCC1 | 398,579,555 | [C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][Branch1] |
O=C(N[C@H](CO)CNC(=O)c1ccc[nH]1)c1cc2n(n1)CCC2 | 1,444,075,011 | [O][=C][Branch2][Ring1][Ring2][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][Ring1][=Branch1] |
C[C@H]1C[C@](N[C@@H]2CC(C)(C)[C@@H]2C)(C(=O)O)CN1 | 2,306,033,241 | [C][C@H1][C][C@][Branch1][#C][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Ring1][S] |
Cc1cc(C(=O)N[C@@H]2CC[C@H]2O)ccc1F | 335,507,435 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Ring1][Ring2][O][=C][C][=C][Ring1][=C][F] |
CCc1c(N)ncnc1N1CCN(C(=O)OC(C)(C)C)[C@@H]2CCC[C@H]21 | 2,319,305,890 | [C][C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][S] |
Cc1cc(SCCC(N)=O)nc(C)c1N | 1,962,158,152 | [C][C][=C][C][Branch1][=Branch2][S][C][C][C][Branch1][C][N][=O][=N][C][Branch1][C][C][=C][Ring1][=N][N] |
O=C(Nc1ccc2c(c1)CNCC2)c1ccc(Br)cn1 | 69,052,562 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
CCn1c([C@@]23CNC[C@@]2(C)C3)nc2cnccc21 | 2,046,810,216 | [C][C][N][C][Branch1][=C][C@@][C][N][C][C@@][Ring1][Branch1][Branch1][C][C][C][Ring1][#Branch1][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][S] |
CCC1([C@@H](CN)N2CCCOCC2)CCC1 | 687,275,653 | [C][C][C][Branch1][#C][C@@H1][Branch1][Ring1][C][N][N][C][C][C][O][C][C][Ring1][#Branch1][C][C][C][Ring1][=C] |
NC[C@H]1CCCN(C[C@@H]2C[C@@H]2F)CC1 | 2,297,189,623 | [N][C][C@H1][C][C][C][N][Branch1][Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][F][C][C][Ring1][N] |
C[C@H]1CNC[C@@]1(F)c1nsc(C2CC2)n1 | 1,959,624,492 | [C][C@H1][C][N][C][C@@][Ring1][Branch1][Branch1][C][F][C][=N][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
CC[C@H](C(F)F)N(C)CC12CC(N)(C1)C2 | 1,975,164,150 | [C][C][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][Branch1][C][C][C][C][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][=Branch1] |
COc1cc(C(=O)NC[C@H]2CCCN2CC(F)(F)F)cc(OC)c1Br | 1,611,409,519 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][Br] |
CC(C)[C@H]1C[C@H]1C(=O)NC[C@H]1C[C@@H](O)C1 | 629,073,829 | [C][C][Branch1][C][C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1] |
C#CCCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)[C@@H]1C=CCN1)CC2 | 1,828,091,661 | [C][#C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][=C][C][N][Ring1][Branch1][C][C][Ring1][#C] |
O=C(NCC[C@H]1CCCNC1)[C@H]1CC1(F)F | 1,936,918,531 | [O][=C][Branch1][N][N][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
Cc1ccc(C[C@@H](C)N)c(OC[C@H]2COC(=O)C2)c1Br | 2,380,720,734 | [C][C][=C][C][=C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][N][C][Branch1][=N][O][C][C@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][Ring2][Ring1][C][Br] |
CCC[C@@H](CCO)CN1CC[C@@H]1C(=O)OC | 227,511,327 | [C][C][C][C@@H1][Branch1][Ring2][C][C][O][C][N][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C] |
C[C@@H](C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1)c1ccnn1C | 581,005,452 | [C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][=C][C][=N][N][Ring1][Branch1][C] |
Oc1ccc([C@@H](O)C[C@@H]2CCNC2)cc1 | 214,826,369 | [O][C][=C][C][=C][Branch1][=N][C@@H1][Branch1][C][O][C][C@@H1][C][C][N][C][Ring1][Branch1][C][=C][Ring1][=C] |
CC(C)CN1CCCC[C@H]1CNC(=O)C(=O)N(C)C1CCN(CCn2cccn2)CC1 | 574,306,906 | [C][C][Branch1][C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N] |
CN(CCN(C)C(=O)[C@@H]1CC[C@H]2C[C@@H]2C1)C(=O)c1ccccc1F | 1,457,699,345 | [C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
O=C1NCc2cc(C(=O)N3CCCC34CN(C(=O)[C@H]3CC[C@@H]5CCC(=O)N5C3)C4)ccc21 | 1,844,133,509 | [O][=C][N][C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][S][=C][C][=C][Ring2][Ring1][N][Ring2][Ring1][#C] |
CC(C)NC(=O)c1nnc(N2CCN(C3CCC3)CC2)n1Cc1ccc(C(N)=O)cc1 | 1,692,541,769 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2][N][Ring1][#C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] |
CO[C@H](C)CCC(=O)N[C@@H](CN=c1cc[nH]cc1C#N)C1CC1 | 1,109,820,796 | [C][O][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N][C][C][C][Ring1][Ring1] |
C[C@H](CN[C@@H]1CO[C@@H]2COC[C@H]12)C1CC1 | 1,958,078,957 | [C][C@H1][Branch1][#C][C][N][C@@H1][C][O][C@@H1][C][O][C][C@H1][Ring1][Branch2][Ring1][Branch1][C][C][C][Ring1][Ring1] |
COc1c(NN)ncnc1NC[C@@H]1CC[C@H]1C | 2,215,032,626 | [C][O][C][=C][Branch1][Ring1][N][N][N][=C][N][=C][Ring1][Branch2][N][C][C@@H1][C][C][C@H1][Ring1][Ring2][C] |
C[C@@H]1[C@H](N(C)C)CCN1CC1(CN)CCCC1 | 310,118,747 | [C][C@@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C][N][Ring1][Branch2][C][C][Branch1][Ring1][C][N][C][C][C][C][Ring1][#Branch1] |
CCCc1ccccc1C(=O)N[C@@H](C)CNC(=O)CC[C@H]1CCCO1 | 1,372,777,578 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
CC(C)[C@@H]1C[C@H](O)CN1c1nc(CO)cs1 | 1,903,299,042 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1] |
C[C@@H](C(=O)N1CCC2(CCCN(C(=O)c3ccn(C)c3)C2)CC1)[C@@H]1SC(=N)NC1=O | 1,807,967,369 | [C][C@@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring1][C@@H1][S][C][=Branch1][C][=N][N][C][Ring1][=Branch1][=O] |
C[C@@H]1CCCCN(C[C@H]2COC(=O)O2)C1=O | 1,975,424,042 | [C][C@@H1][C][C][C][C][N][Branch1][N][C][C@H1][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1][C][Ring1][=C][=O] |
C[C@H]1C[C@@H](C)C[C@H]([C@H](O)CN2CCN(C(=O)OC(C)(C)C)CC2)C1 | 695,779,542 | [C][C@H1][C][C@@H1][Branch1][C][C][C][C@H1][Branch2][Ring1][=N][C@H1][Branch1][C][O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][Ring2][Ring1][#Branch1] |
Cc1cc(CN(CCCNC(=O)C2C(C)(C)C2(C)C)C2CC2)nn1C | 1,707,477,012 | [C][C][=C][C][Branch2][Ring2][C][C][N][Branch2][Ring1][Branch2][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][C][C][Ring1][Ring1][=N][N][Ring2][Ring1][#Branch1][C] |
CNc1nccc(N2CCC[C@H](F)C2)n1 | 689,397,687 | [C][N][C][=N][C][=C][C][Branch1][N][N][C][C][C][C@H1][Branch1][C][F][C][Ring1][#Branch1][=N][Ring1][=N] |
C[C@]1(O)CCC[C@@H]1N1CCc2ccnc(O)c2C1 | 2,055,718,587 | [C][C@][Branch1][C][O][C][C][C][C@@H1][Ring1][=Branch1][N][C][C][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][O] |
CN(C)CCS(=O)(=O)c1ccccc1C(=O)N1CCC2(CC1)CCS(=O)(=O)CC2 | 577,848,107 | [C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch2] |
Cc1cc(C(=O)N[C@H](C)CCCNC(=O)[C@H]2CC2(C)C)cc(C)n1 | 1,487,504,411 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][=C][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] |
C[C@H]1C[C@@](OC(C)(C)C)(C(=O)O)CCN1C | 1,936,282,641 | [C][C@H1][C][C@@][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Ring1][=C][C] |
CC(C)c1cc(C(=O)N2CC[C@@H]2CN(C)C(=O)[C@@H](C)C2CCC2)n[nH]1 | 1,384,887,677 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2][=N][NH1][Ring2][Ring1][=Branch1] |
CCn1cc(CSC2=NCCCN2)c(C)n1 | 1,935,529,188 | [C][C][N][C][=C][Branch1][O][C][S][C][=N][C][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=N][Ring1][=C] |
CC(C)(C)Oc1c(F)cc(NC(=O)N[C@@H](CF)C(=O)O)cc1F | 562,974,587 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Branch1][C][F][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][F][C][=Branch1][C][=O][O][C][=C][Ring1][P][F] |
C=C1CC(C)(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@H]3CCC3(C)C)C2)C1 | 1,025,155,220 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][Ring1][#C][C][Ring2][Ring1][=Branch1] |
CC[C@@H](C)C(=O)NC1CCC(C(=N)NO)CC1 | 1,941,205,243 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][C][Ring1][#Branch2] |
CNC[C@H]1CCN1[C@@H](C)C1CC(F)(F)C1 | 1,928,286,709 | [C][N][C][C@H1][C][C][N][Ring1][Ring2][C@@H1][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
C[S@](=O)c1cccc(C(=O)N2CCO[C@@H](c3ccccc3F)C2)c1 | 613,770,617 | [C][S@][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=C][Ring2][Ring1][Branch1] |
NS(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@@H](O)c2cccc(C(F)(F)F)c2)c1 | 737,190,147 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch2] |
CC(C)[C@@H](N)c1cnn(C[C@@H](C)N(C)C)c1 | 2,244,844,518 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][C][=N][N][Branch1][O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][=Ring1][O] |
COc1ccc(C(=O)N2CCCC2)cc1NC(=O)c1sc2cccc(C)c2c1Cl | 621,034,526 | [C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl] |
c1ccc(COCCC2(CNC[C@@H]3C[C@H]4OCC[C@@H]4O3)CC2)cc1 | 1,999,560,158 | [C][=C][C][=C][Branch2][Ring1][O][C][O][C][C][C][Branch1][S][C][N][C][C@@H1][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][O][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] |
CN([C@@H]1CO[C@H](C2CC2)C1)[C@H]1CCC[C@H]1N | 691,737,293 | [C][N][Branch1][#C][C@@H1][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C@H1][C][C][C][C@H1][Ring1][Branch1][N] |
C=C(Cl)CN[C@H](CNC(=O)Cn1cc(C2CC2)cn1)C1CC1 | 1,389,633,091 | [C][=C][Branch1][C][Cl][C][N][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][Branch2][C][C][C][Ring1][Ring1] |
CC1(C)CNC[C@@H]1NC[C@@H]1CCCSC1 | 1,958,129,499 | [C][C][Branch1][C][C][C][N][C][C@@H1][Ring1][=Branch1][N][C][C@@H1][C][C][C][S][C][Ring1][=Branch1] |
CC(=O)[C@@H](C(=O)Nc1ccccc1)N1CCCC[C@H]1c1nccn1C | 1,852,743,934 | [C][C][=Branch1][C][=O][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C] |
CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(C2CC2)[C@@H](C#N)C1 | 732,665,148 | [C][S][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][Ring1][C][#N][C][Ring1][O] |
COCCNc1nc([C@@]2(C)CCCCO2)no1 | 127,709,186 | [C][O][C][C][N][C][=N][C][Branch1][N][C@@][Branch1][C][C][C][C][C][C][O][Ring1][#Branch1][=N][O][Ring1][N] |
COC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2coc3cc(F)ccc23)C1 | 891,300,567 | [C][O][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring2][Ring1][Ring1] |
CC12C[C@@H]3C[C@H](C1)CC(C(=O)N1CC[C@H](Cn4ccnn4)C1)(C3)C2 | 912,290,600 | [C][C][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][O][Branch1][Branch1][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1] |
CCNC[C@@H]1CCN(C(=O)[C@H]2[C@H]3CCC[C@H]32)C1 | 2,002,156,868 | [C][C][N][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][=N] |
CCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(-c2nc(C)cc(=O)[nH]2)cc1 | 64,342,530 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring1][=C] |
CN(C)C1[C@@H]2CN(C(=O)NC3CCCC3)C[C@@H]12 | 384,784,045 | [C][N][Branch1][C][C][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C@@H1][Ring1][=C][Ring1][=N] |
C=CCCOCC(=O)NCC1(O)CN(C(=O)c2ncc(C)cc2C)C1 | 1,043,569,173 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C] |
CC(C)(C)OC(=O)N[C@H](CCO)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1cncc(F)c1 | 1,847,639,744 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
C[C@@H]1CCN(C(=O)/C=C/C(C)(C)C)C[C@H]1CNC(=O)c1ccsn1 | 1,681,501,940 | [C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][N][=Ring1][Branch1] |
CC(C)(C)OC(=O)N1CCC(NCc2nccn2CC(F)F)CC1 | 2,003,497,224 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][P] |
C[C@H](CN)CCC(=O)NC[C@@H]1CCC[C@@H](O)C1 | 227,796,129 | [C][C@H1][Branch1][Ring1][C][N][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1] |
C[C@@H]1C(S(=O)(=O)Nc2ccc(N)cn2)[C@H]1C | 1,938,092,580 | [C][C@@H1][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C@H1][Ring1][=C][C] |
C1=CO[C@H](CN[C@H]2C[C@@H]3COC[C@@H]32)CC1 | 1,652,210,664 | [C][=C][O][C@H1][Branch1][=C][C][N][C@H1][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C][C][Ring1][#C] |
C[C@@H]1C[C@]2(C(=O)N3CCC[C@H]3CCCO)C[C@@H]12 | 1,998,156,309 | [C][C@@H1][C][C@][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][O][C][C@@H1][Ring1][S][Ring1][=C] |
COc1ccccc1N1C[C@H](C(=O)N2CC3(CCC3)C[C@H]2C)CC1=O | 432,628,313 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][C@H1][Ring1][Branch2][C][C][C][Ring1][S][=O] |
C[C@@H](N)Cc1c(N)cccc1Br | 238,427,716 | [C][C@@H1][Branch1][C][N][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Br] |
C#CCNC(=O)c1cccc(-c2noc(C[C@H]3CCCO3)n2)c1 | 273,839,097 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][O][=C][Ring1][P] |
CCCC1CN(c2nccnc2C(=O)OC)C1 | 1,972,907,306 | [C][C][C][C][C][N][Branch1][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=C] |
COc1cc(C(=O)N2CCC([C@H]3CCCCN3C(=O)Cn3nccn3)CC2)ccc1O | 1,830,431,951 | [C][O][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][N][O] |
CC(C)n1cc(N[C@H](C)[C@]23CCCC[C@@H]2C3)c(Br)n1 | 2,265,638,671 | [C][C][Branch1][C][C][N][C][=C][Branch1][P][N][C@H1][Branch1][C][C][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][Branch1][C][Br][=N][Ring1][S] |
C[C@H](CCCCNC(=O)c1cncs1)NC(=O)C[C@H]1C=CCC1 | 1,682,005,606 | [C][C@H1][Branch1][P][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1] |
CCc1cc2c(N[C@@H](C)COc3cccc(C)c3)nc(C)nc2s1 | 1,639,356,074 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] |
N[C@@H]1C[C@@H]2C[C@H](NC(=O)[C@H]3[C@H]4C[C@@H]5[C@H]3[C@@H]5C4)C[C@H]12 | 2,082,141,158 | [N][C@@H1][C][C@@H1][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C@H1][Ring1][P][Ring1][#C] |
CC(C)(C)[C@@H]1CCN1C(=O)NCC(=O)N1CCCc2ccccc21 | 1,477,580,294 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
COC(=O)NCC(=O)N1C[C@H]2C[C@H]1[C@@H]2NC(=O)c1cc(F)c[nH]1 | 1,453,053,136 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][NH1][Ring1][=Branch1] |
CC[C@@H](NC(=O)C(=O)N1CCCN(Cc2nc([C@H](C)OC)no2)CC1)c1nccs1 | 505,245,395 | [C][C][C@@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][C][=N][C][Branch1][#Branch1][C@H1][Branch1][C][C][O][C][=N][O][Ring1][=Branch2][C][C][Ring1][P][C][=N][C][=C][S][Ring1][Branch1] |
FC(F)(F)c1cc(NNC(=S)Nc2ccc3ccccc3c2)nc(-c2ccncc2)n1 | 735,989,608 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][=Branch1][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][O] |
CCCC(CCC)[C@H](OCCN)c1cccc(Br)c1F | 2,293,372,020 | [C][C][C][C][Branch1][Ring2][C][C][C][C@H1][Branch1][Branch1][O][C][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F] |
Cn1ncc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | 806,120,034 | [C][N][N][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][Ring2][Ring1][Branch1] |
CN[C@@H]1CCCN(CC23CC(CO2)C3)[C@H]1C | 1,981,182,528 | [C][N][C@@H1][C][C][C][N][Branch1][=C][C][C][C][C][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][C@H1][Ring1][=N][C] |
Cc1cc(Cl)ccc1-c1nc(=O)c(CN)c[nH]1 | 686,196,478 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][Ring1][C][N][=C][NH1][Ring1][=Branch2] |
Cc1cnc(CNC[C@H](C)NC(=O)[C@H]2CCCc3ccccc32)o1 | 1,420,431,211 | [C][C][=C][N][=C][Branch2][Ring1][O][C][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring2][Ring1][#Branch1] |
CCC1([C@@H](O)[C@H](COC)NC)CCC1 | 1,929,277,099 | [C][C][C][Branch1][=N][C@@H1][Branch1][C][O][C@H1][Branch1][Ring2][C][O][C][N][C][C][C][C][Ring1][N] |
O=C(CCc1nnc(C2CCCC2)o1)N1CCC(c2nc(-c3ccccc3)cs2)CC1 | 675,456,571 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][O][Ring1][#Branch2][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring1][P] |
CN(CC(=O)Nc1cccc(CC#N)c1)c1ncnc2[nH]cnc12 | 1,449,729,738 | [C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1] |
C#CCO[C@@H](C)C(=O)N(CC)CC(=O)NCc1ccc(F)cc1 | 822,367,918 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
Cc1csc(C2(NC(=O)Nc3ccc(C(N)=O)cc3)CCC2)n1 | 267,261,246 | [C][C][=C][S][C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][C][Ring1][P][=N][Ring2][Ring1][=Branch1] |
CC(F)(F)CCCNC(=O)[C@H]1[C@H]2CNC[C@H]21 | 1,935,791,887 | [C][C][Branch1][C][F][Branch1][C][F][C][C][C][N][C][=Branch1][C][=O][C@H1][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@]1(C[C@H](O)C2CCOCC2)CCCOC1 | 1,989,734,780 | [C][C@][Branch1][=C][C][C@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1][C][C][C][O][C][Ring1][#C] |
COC(=O)c1cncc(Oc2cc(F)ccc2Br)n1 | 160,207,481 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][=N][Ring1][#C] |
Cc1nn(C)c([C@@H](OCCN)C2CC(C3CC3)C2)c1Br | 2,294,424,676 | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Branch1][C@@H1][Branch1][Branch1][O][C][C][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][=C][Ring2][Ring1][C][Br] |
C[C@H](NCCc1ccccc1O)[C@@H](c1ccccc1)N1CCOCC1 | 267,199,794 | [C][C@H1][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
C[C@@H]1C[C@]1(F)C(=O)NC[C@H]1CCC[C@H](CN)C1 | 2,025,663,434 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][F][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][Branch2] |
CC[C@H](N)[C@H](c1ccccc1Br)N(CCNC(=O)OC(C)(C)C)C[C@@H](C)O | 2,285,337,028 | [C][C][C@H1][Branch1][C][N][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][O] |
Cc1cc(CN[C@H]2C(C)(C)C2(F)F)nn1C | 1,938,973,098 | [C][C][=C][C][Branch2][Ring1][C][C][N][C@H1][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][F][F][=N][N][Ring1][=C][C] |