smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCN(CC)CCN1C[C@]2(C)CNC[C@@]2(C)C1 | 705,629,163 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][C@][Branch1][C][C][C][N][C][C@@][Ring1][=Branch1][Branch1][C][C][C][Ring1][#Branch2] |
CO[C@@H](C)c1nsc(N2C[C@@H]3C[C@@H](CBr)[C@@H]3C2)n1 | 2,309,717,819 | [C][O][C@@H1][Branch1][C][C][C][=N][S][C][Branch1][S][N][C][C@@H1][C][C@@H1][Branch1][Ring1][C][Br][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring1][=C] |
FC1(F)C[C@@H]2CN(CC3[C@@H]4COC[C@@H]34)C[C@@H]2C1 | 2,015,140,344 | [F][C][Branch1][C][F][C][C@@H1][C][N][Branch1][N][C][C][C@@H1][C][O][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][C][C@@H1][Ring1][N][C][Ring1][S] |
NC(=O)c1ccc(N[C@@H]2[C@H]3[C@H]4C[C@@H]2C[C@H]43)cc1N | 2,070,883,699 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C@@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][=C][Ring1][=C][N] |
Cn1cc(N)cc1C(=O)Nc1ccccc1CO | 2,038,633,014 | [C][N][C][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O] |
CC(C)(C)OC(=O)NCc1ccccc1C[C@@H](O)CCCC1CCC1 | 695,934,217 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][Ring1][Ring2] |
C[C@@H]1CCCN(CC(=O)Nc2ccc(O)cc2)[C@@H]1C(=O)OC(C)(C)C | 823,509,907 | [C][C@@H1][C][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCOC(=O)c1cnc(CC)n1-c1ncco1 | 259,214,008 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][C][=N][C][=C][O][Ring1][Branch1] |
COC(OC)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)Cc3ccccc3)C2)C1 | 1,831,023,668 | [C][O][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][P][C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2] |
CCc1ccnc(C(=O)NC[C@H](CO)NC(=O)c2cn[nH]c2)c1 | 1,427,821,499 | [C][C][C][=C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring2][Ring1][Branch1] |
CCN(C(=O)[C@H]1CCN[C@H]1C)c1nccs1 | 1,936,780,632 | [C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][N][C@H1][Ring1][Branch1][C][C][=N][C][=C][S][Ring1][Branch1] |
CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(SCC)cnc2O)c(O)nc1=O | 1,626,228,092 | [C][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][=N][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring2][S][C][C][=C][N][=C][Ring1][=Branch2][O][C][Branch1][C][O][=N][C][Ring2][Ring1][#Branch2][=O] |
C=CCNC(=O)CN1CC2(CC[C@H](CNC(=O)[C@@H]3CC34CC4)O2)C1 | 1,755,055,850 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][Branch2][Ring1][Branch2][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][O][Ring1][=C][C][Ring1][P] |
O=C1COC[C@]2(CNC(=O)[C@@]34CCCN(CC3)C4)COCCN12 | 899,179,996 | [O][=C][C][O][C][C@][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][Ring1][Branch2][C][O][C][C][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C] |
C[C@@H]1CN(C[C@@]23CCNC[C@@H]2C3)CCC1(F)F | 2,025,652,319 | [C][C@@H1][C][N][Branch1][=N][C][C@@][C][C][N][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][C][C][Ring1][=C][Branch1][C][F][F] |
C=C[C@@H]1OCC[C@H]1CNc1nnc(C)c(C)c1-c1nn[nH]n1 | 1,588,727,519 | [C][=C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][N][C][=N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1] |
O=C(NC1C[C@H]2CC[C@@H]2C1)[C@]12CC[C@H]1CNC2 | 1,946,122,139 | [O][=C][Branch1][=N][N][C][C][C@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][C@][C][C][C@H1][Ring1][Ring2][C][N][C][Ring1][#Branch1] |
Cc1cnc(CNC[C@@H](NC(=O)Cc2ccccc2)C2CC2)s1 | 1,483,571,558 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][S][Ring2][Ring1][=Branch1] |
C[C@H]1CN(CCC2(C)CNC2)CCC1(F)F | 1,994,954,513 | [C][C@H1][C][N][Branch1][N][C][C][C][Branch1][C][C][C][N][C][Ring1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][F] |
Cc1nc(NC(=O)[C@@H](C)c2cccc(N)c2)no1 | 2,224,090,920 | [C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][O][Ring1][P] |
O=C(CCCc1ccccc1)N1CCN(C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 | 109,745,487 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Branch1] |
CCOCCC1(Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@@H](C(C)C)C2)CCCC1 | 1,297,424,541 | [C][C][O][C][C][C][Branch2][Ring2][Ring2][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Ring1][O][N][C][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][C][C][C][Ring2][Ring1][#Branch2] |
CCN(Cc1ccc(OC)cc1)C(=O)c1cccc2nc(CO)[nH]c12 | 905,995,498 | [C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][N][=C][Branch1][Ring1][C][O][NH1][C][Ring1][O][=Ring1][#Branch1] |
CC(C)N(C)C(=O)COC[C@@]1(C)C=CCCN1 | 2,246,441,444 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C@@][Branch1][C][C][C][=C][C][C][N][Ring1][#Branch1] |
O=C(CC[C@H]1CCOC1)N1CCO[C@]2(COCCN(C(=O)c3cccn4cncc34)C2)C1 | 1,840,589,003 | [O][=C][Branch1][#Branch2][C][C][C@H1][C][C][O][C][Ring1][Branch1][N][C][C][O][C@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][C][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CC[C@@H]1CCCC[C@H]1C(=O)C[C@H](CNC(=O)OC(C)(C)C)C(C)C | 690,570,593 | [C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C] |
CC[C@@H]1CC[C@H](C(=O)N2CCC(=O)C2(C)C)O1 | 1,972,266,031 | [C][C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][C][C][C][O][Ring1][#C] |
CCCOc1ccc([C@H](O)[C@H](F)C(=O)O)cc1 | 92,833,986 | [C][C][C][O][C][=C][C][=C][Branch1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][F][C][=Branch1][C][=O][O][C][=C][Ring1][=N] |
N#Cc1ccc(C(=O)N2CC[C@H](NC(=O)Cc3ccco3)[C@H](O)C2)[nH]1 | 991,702,140 | [N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][Branch1][C][O][C][Ring1][S][NH1][Ring2][Ring1][#Branch1] |
O=C(O)[C@@]1(NCCCCCO)CCC2(CC2)C1 | 2,306,582,023 | [O][=C][Branch1][C][O][C@@][Branch1][Branch2][N][C][C][C][C][C][O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=C] |
CN1CCC[C@@H]1CNCC1C[C@H]2C[C@@H]2C1 | 638,443,221 | [C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(O)c(O)c1 | 9,570,636 | [O][=C][Branch2][Ring1][S][C][S][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] |
Cc1ccc(CO[C@@H]2COC[C@H]2N)c(Cl)c1 | 1,937,414,788 | [C][C][=C][C][=C][Branch1][O][C][O][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][C][Branch1][C][Cl][=C][Ring1][#C] |
CC(C)OCC(=O)N[C@@H](C)[C@H](C)NC(=O)Cc1cccc(C(C)C)c1 | 1,411,346,350 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2] |
CCc1ccc(CCNC[C@@H](C)N(C)C(=O)Cc2[nH]cnc2C)cc1 | 1,496,217,840 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][NH1][C][=N][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][#Branch1] |
C[C@@H]1CCNC[C@@H]1NC(=O)NCCC(C)(C)C | 417,109,379 | [C][C@@H1][C][C][N][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C] |
O[C@H]1C[C@@H](F)CN(c2nsc(C3CC3)n2)C1 | 2,210,692,989 | [O][C@H1][C][C@@H1][Branch1][C][F][C][N][Branch1][#C][C][=N][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][#C] |
C/C(=C/C(=O)N[C@H](C)C1CN(C(=O)c2cccc(F)c2)C1)C1CC1 | 1,280,617,316 | [C][/C][=Branch2][Ring2][C][=C][/C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][C][C][C][Ring1][Ring1] |
Cc1cc(NCCNC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)n(C)n1 | 530,493,945 | [C][C][C][=C][Branch2][Ring2][Ring2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][S][C][N][Branch1][C][C][N][=Ring2][Ring1][=N] |
CO[C@@H]1CN(CCC(C)C)[C@H]2COC[C@H]12 | 1,961,383,523 | [C][O][C@@H1][C][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C@H1][C][O][C][C@H1][Ring1][=N][Ring1][Branch1] |
O=C(CC(F)(F)F)NN=C1CCS(=O)CC1 | 761,812,353 | [O][=C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1] |
CCCn1c([C@H](C)OC(C)(C)C)n[nH]c1=N | 2,244,752,099 | [C][C][C][N][C][Branch1][=C][C@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][C][Ring1][N][=N] |
CC[C@H](NC(=O)N[C@@H]1CCCN(c2ccccc2)C1=O)C(F)F | 455,155,582 | [C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][Branch1][C][F][F] |
CCO[C@H](C)C(=O)N(C)C[C@H](C)NC(=O)c1ccc(-c2ccco2)o1 | 1,395,539,854 | [C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2] |
C[C@H](NCc1ccc(-c2cccc(Cl)c2)s1)c1ccc(NC(=O)NC2CC2)cc1 | 642,622,349 | [C][C@H1][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][N][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] |
CC[C@@H](CO)CNC(=O)c1ccncc1C | 1,939,290,396 | [C][C][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C] |
C[C@H](CCCNC(=O)C(C)(C)C1CCC1)NC(=O)c1cc(F)c[nH]1 | 1,701,486,798 | [C][C@H1][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][NH1][Ring1][=Branch1] |
Cn1ncnc1CN1CC[C@@H]1CNC(=O)CCCCC(N)=O | 1,569,380,317 | [C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][N][=O] |
CN=c1cc(N(OC)[C@@H]2CCOC2)c(C)c[nH]1 | 2,023,432,894 | [C][N][=C][C][=C][Branch1][=N][N][Branch1][Ring1][O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][=C][NH1][Ring1][#C] |
Cc1c(I)ncnc1N1C[C@H](NC(=O)OC(C)(C)C)C2(CCC2)C1 | 2,008,302,818 | [C][C][=C][Branch1][C][I][N][=C][N][=C][Ring1][#Branch1][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][S] |
Cc1csc([C@@H](C)Cn2c([C@H]3CCCOC3)nnc2N2CCN(C(=O)C(C)C)CC2)n1 | 1,725,030,106 | [C][C][=C][S][C][Branch2][Ring2][#Branch2][C@@H1][Branch1][C][C][C][N][C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O][=N][Ring2][Ring1][=C] |
CC(C)(C)COC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1 | 171,347,240 | [C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N] |
C#CCCN1CC(N2C[C@@H](NC(=O)COCC3CCCC3)CC2=O)C1 | 1,108,551,505 | [C][#C][C][C][N][C][C][Branch2][Ring1][#Branch2][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][S][=O][C][Ring2][Ring1][Branch1] |
CCOC(=O)[C@]1([C@](C)(O)[C@H]2C[C@@H]2C)C=CCN1C(=O)OC(C)(C)C | 2,215,679,199 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][=C][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C@@H1][Ring1][Ring1][C][C][=C][C][N][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(CCCOc1ccccc1)N[C@H]1[C@H]2C[C@H]1N(CCC1CC1)C2 | 1,483,537,746 | [O][=C][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] |
Clc1ccc(N2CC[C@H](n3ccnn3)C2)nc1 | 585,379,227 | [Cl][C][=C][C][=C][Branch1][P][N][C][C][C@H1][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][#Branch2][N][=C][Ring1][S] |
NC[C@H](CC(=O)CS(=O)(=O)N1CCOCC1)C(F)(F)F | 2,180,013,577 | [N][C][C@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CC/C(C)=C/C(=O)N[C@H](C)[C@H](C)NCc1ncn(-c2ccccc2)n1 | 1,282,124,173 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] |
Cc1ccc([C@@H](NCc2ccc3c(c2)CC(C)(C)O3)c2cccc(S(C)(=O)=O)c2)c(C)c1 | 237,980,577 | [C][C][=C][C][=C][Branch2][Ring2][=C][C@@H1][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][#C... |
CNC(=O)[C@H](C)N[C@H]1CCCc2cccnc21 | 91,661,318 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] |
Cc1cn(C[C@@H]2CC[C@H](CN)O2)c(C)n1 | 714,410,559 | [C][C][=C][N][Branch1][=N][C][C@@H1][C][C][C@H1][Branch1][Ring1][C][N][O][Ring1][#Branch1][C][Branch1][C][C][=N][Ring1][=C] |
OCCCCCNC1C[C@@H]2[C@@H](C1)C2(F)F | 710,571,118 | [O][C][C][C][C][C][N][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
COC(=O)[C@H](C)[C@H](NC(=O)[C@@H]1C[C@H]1C1CCOCC1)c1ccccc1 | 601,274,144 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)n1ncnc1N1CC[C@@H](C)[C@@H](N)[C@H]1C | 1,906,107,244 | [C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][N][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][N][C@H1][Ring1][Branch2][C] |
O=C(O)[C@H]1CS[C@H](C2([C@H]3CCCO3)CC2)N1 | 1,978,613,973 | [O][=C][Branch1][C][O][C@H1][C][S][C@H1][Branch1][#C][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][Branch2][N][Ring1][=N] |
Cc1ncccc1CN[C@H]1C[C@@H](CN)C12CCC2 | 2,053,044,884 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C@H1][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
CCN(CCCNC(=O)c1cnc(C(C)C)nc1C)C(=O)[C@H]1C[C@@H]1C | 1,294,453,061 | [C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C] |
CCC[C@@H](CN)[C@H](O)c1cnc2n1CCCC2 | 1,945,926,336 | [C][C][C][C@@H1][Branch1][Ring1][C][N][C@H1][Branch1][C][O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
CCc1ccc(C(=O)N2C[C@H]3[C@H](CNC(=O)CCC4(C)CC4)[C@H]3C2)o1 | 1,487,334,761 | [C][C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@H1][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C@H1][Ring1][=N][C][Ring1][S][O][Ring2][Ring1][#Branch1] |
CC1(C)CC(CC(=O)c2cccc3c2N(C(=O)OC(C)(C)C)CC3)C1 | 2,045,673,767 | [C][C][Branch1][C][C][C][C][Branch2][Ring2][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][Ring2][Ring1][Branch2] |
CN(C)C[C@@H](NCc1nccn1C)c1cccc(C(F)(F)F)c1 | 631,194,078 | [C][N][Branch1][C][C][C][C@@H1][Branch1][O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] |
Cc1ccn(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cccc4ccncc24)CCO3)n1 | 1,839,507,389 | [C][C][C][=C][N][Branch2][Ring2][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring1][N][=Ring2][Ring1][S] |
COc1ccc(CN2CCC(CNC(=O)N(Cc3cccc(Cl)c3)C(C)C)CC2)cc1 | 523,222,121 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] |
CCCn1ccc2ccc(N3C(=O)N4C[C@@H](OC)C[C@]4(C)C3=O)cc21 | 630,506,512 | [C][C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] |
CC[C@H](C)NCc1c(OCCCO)ncn1C | 2,217,123,318 | [C][C][C@H1][Branch1][C][C][N][C][C][=C][Branch1][=Branch1][O][C][C][C][O][N][=C][N][Ring1][#Branch2][C] |
CCS(=O)(=O)NCCn1c(-c2cnccn2)nnc1N1CCOC2(CCCCC2)C1 | 1,297,779,197 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O] |
CC1(C)C[C@@H](N)CCN(CC[C@H]2CCO2)C1 | 2,246,193,369 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][C][N][Branch1][=Branch2][C][C][C@H1][C][C][O][Ring1][Ring2][C][Ring1][#C] |
CCOC(=O)C[C@H](O)[C@@]1(CC)CCCCO1 | 1,936,854,790 | [C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@][Branch1][Ring1][C][C][C][C][C][C][O][Ring1][Branch2] |
COC[C@](C)(N)[C@@H](O)c1c(F)ccnc1Cl | 1,903,397,506 | [C][O][C][C@][Branch1][C][C][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][N][=C][Ring1][#Branch1][Cl] |
CCN(CC)CC(=O)N1CCN(C(=O)C(=O)Nc2ccc3cc(OC)ccc3c2)CC1 | 806,887,703 | [C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][#Branch1] |
C#CCCCC(=O)N1CCC(=O)NCCN(Cc2cncn2C)CC1 | 1,131,354,195 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][C] |
COC[C@@H]1C[C@H]1C(=O)NC1(CN)CCCCC1 | 2,015,825,748 | [C][O][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][N][C][C][C][C][C][Ring1][Branch2] |
COc1ccc(COCc2nc(-c3cccnc3OC)no2)cc1 | 680,704,072 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][C][=N][C][Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=N][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] |
O[C@H]1C[C@@H]2CN(c3ncc(C4CC4)cn3)CC[C@H]12 | 2,312,216,899 | [O][C@H1][C][C@@H1][C][N][Branch1][S][C][=N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][=Branch2][C][C][C@H1][Ring1][P][Ring1][#C] |
CO[C@@H]1CCN(CCOC2CC2)[C@@H]1C(C)C | 1,985,696,080 | [C][O][C@@H1][C][C][N][Branch1][=Branch2][C][C][O][C][C][C][Ring1][Ring1][C@@H1][Ring1][O][C][Branch1][C][C][C] |
CCNC(=O)c1ccc(Cn2c([C@H]3CCCOC3)nnc2N(C)CCOC(C)(C)C)cc1 | 1,515,992,178 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][O] |
C[C@@H](c1ccccc1)N(CCO)Cc1c(Cl)oc2ccccc12 | 1,652,954,202 | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][C][=C][Branch1][C][Cl][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
COc1cc(C)ccc1[C@]1(N)C[C@@H]2CO[C@H]1C2 | 2,298,547,959 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C@][Branch1][C][N][C][C@@H1][C][O][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
N[C@@H]1C=C[C@H](CNCc2ncc(Cl)s2)C1 | 719,399,843 | [N][C@@H1][C][=C][C@H1][Branch1][=C][C][N][C][C][=N][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][=C] |
C#CCCNCC1(O)CCN(C(=O)c2cnn3cc(C)cnc23)CC1 | 1,755,153,974 | [C][#C][C][C][N][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=C][Branch1][C][C][C][=N][C][=Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] |
C[C@@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1[C@]1(CN)CN(C(=O)OC(C)(C)C)[C@H]1C(C)(C)C | 2,020,088,039 | [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][Ring1][C][N][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@](CN)(C(=O)O)N(C)C[C@@H](C)C(C)(C)C | 2,305,093,865 | [C][C][C@][Branch1][Ring1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1[C@H](C(=O)OCC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)[C@H]1c1ccccc1 | 797,500,458 | [C][C@@H1][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][C@H1][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCN(CCOC)c1cccnc1CNC | 1,936,810,404 | [C][C][N][Branch1][Branch1][C][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C] |
C[S@](=N)(=O)c1ccc(NC(=O)N2CC[C@@H]2[C@H]2CCCOC2)cc1 | 1,773,318,503 | [C][S@][=Branch1][C][=N][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C@H1][C][C][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] |
C[C@H](O)[C@H](C)SCCCCN(C)C | 690,698,782 | [C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][S][C][C][C][C][N][Branch1][C][C][C] |
COCC[C@H](COC)N[C@@H]1CC[C@H](CCNC(=O)OC(C)(C)C)C1 | 1,949,176,123 | [C][O][C][C][C@H1][Branch1][Ring2][C][O][C][N][C@@H1][C][C][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
Cc1nn(C)c(C)c1C(=O)Nc1c(N)cc(Br)cc1F | 829,318,538 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] |
O=C(O)c1ccc(OC[C@@H]2CCCCO2)o1 | 50,907,523 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][O][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][O][Ring1][=N] |
Cc1ccccc1[C@@H](C)NC[C@](C)(NC(=O)CCN(C)C)C1CC1 | 1,495,279,202 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][C@][Branch1][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][C][C][Ring1][Ring1] |