smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C=CCN1CC[C@H](N2CCC[C@@H](OCC(F)(F)F)C2)C1=O | 684,889,026 | [C][=C][C][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][C][C][C@@H1][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][C][Ring1][P][=O] |
CN[C@H](c1ncsn1)[C@@](C)(CC(F)F)NC(=O)OC(C)(C)C | 1,962,479,350 | [C][N][C@H1][Branch1][Branch2][C][N][=C][S][N][=Ring1][Branch1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][F][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCN1CCC(O)(c2ccnn2C(F)F)CC1 | 2,304,322,501 | [C][C][N][C][C][C][Branch1][C][O][Branch1][=N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][F][F][C][C][Ring1][#C] |
CO[C@@]1(CO)CCN(Cc2cc(Cl)cc(Br)c2)C1 | 1,967,858,481 | [C][O][C@@][Branch1][Ring1][C][O][C][C][N][Branch1][S][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][S] |
CN[C@@H](c1ccccc1F)c1c(C)sc(C)c1Br | 2,027,389,655 | [C][N][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][Br] |
Cc1nc(N(C)C[C@H](C)C(C)(C)C)[nH]c(=N)n1 | 399,618,138 | [C][C][N][=C][Branch2][Ring1][C][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=Branch1][C][=N][N][=Ring1][S] |
C=CCOCCNC[C@]1(C)CN(C(=O)c2ccc[nH]2)C[C@H]1C | 1,180,563,527 | [C][=C][C][O][C][C][N][C][C@][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C@H1][Ring1][=N][C] |
CCO[C@]1(c2nnc(N3CC[C@@](C)(C(N)=O)C3)n2CCOc2ncccc2F)CCOC1 | 1,314,110,707 | [C][C][O][C@][Branch2][Ring2][Branch2][C][=N][N][=C][Branch2][Ring1][C][N][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][N][Ring1][=C][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][C][Ring2][Ring1][=N] |
CCOCC(=O)NC/C=C\CNC(=O)C[C@H]1CCN(C)C1=O | 1,759,630,150 | [C][C][O][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O] |
CC(C)=CC(=O)N[C@@]1(CNCc2cc(C)n(C)n2)CCCC[C@@H]1C | 1,269,658,687 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C@@][Branch1][P][C][N][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][C][C][C][C@@H1][Ring1][S][C] |
COC[C@@H](CCN[C@H]1CCNC1)C(C)C | 1,929,866,389 | [C][O][C][C@@H1][Branch1][O][C][C][N][C@H1][C][C][N][C][Ring1][Branch1][C][Branch1][C][C][C] |
CC(C)N1CCC[C@H]1C(=O)N1CCC(OC2CCN(C(=O)c3cncn3C)CC2)CC1 | 1,837,513,562 | [C][C][Branch1][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1] |
CC(C)[C@@H]1C[C@H](N(C)Cc2nccn2C)CN1 | 1,942,580,865 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Branch1][=C][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=C] |
O=C(NN=CCCC1CCOCC1)c1ncon1 | 901,290,231 | [O][=C][Branch1][=C][N][N][=C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][N][=C][O][N][=Ring1][Branch1] |
CC[C@]1(CN[C@H]2CCNC23CC3)CCCO1 | 1,925,688,348 | [C][C][C@][Branch1][=C][C][N][C@H1][C][C][N][C][Ring1][Branch1][C][C][Ring1][Ring1][C][C][C][O][Ring1][=C] |
N=C(N)c1ncccc1CN1CCC12CCC2 | 706,488,078 | [N][=C][Branch1][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2] |
COC(=O)[C@@H]1CN(C(=O)C(=O)NCCNc2nc3ccccc3s2)c2ccccc2O1 | 515,882,233 | [C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][O] |
CC[C@H](CO)NC(=O)[C@@H]1CNc2ccccc21 | 134,021,470 | [C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
CC[C@]1([C@@H](N)c2nc(Br)nn2CCOC)CCCCN1C(=O)OC(C)(C)C | 2,382,081,376 | [C][C][C@][Branch2][Ring1][Ring1][C@@H1][Branch1][C][N][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C][O][C][C][C][C][C][N][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1cc(N2CCOC(C)(C)C2)ccc1NC(=O)C(=O)N1CCO[C@]2(CCO[C@H]2C)C1 | 472,949,388 | [C][O][C][=C][C][Branch1][#C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@][Branch1][Branch2][C][C][O][C@H1][Ring1][Branch1][C][C][Ring1][O] |
CC(C)[C@@H]1C[C@H](N(C)[C@H]2CNC23CCC3)CO1 | 2,015,372,392 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Branch1][S][N][Branch1][C][C][C@H1][C][N][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C][O][Ring1][=C] |
CC[C@](C)(O)CN(Cc1ccccc1)C(=O)N1CC(CCC(=O)O)C1 | 1,915,153,240 | [C][C][C@][Branch1][C][C][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2] |
COC[C@@H](C)N(C)C[C@@H]1CCCS1 | 1,953,784,501 | [C][O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C@@H1][C][C][C][S][Ring1][Branch1] |
CC[C@@H](C)CC(=O)NCC1(CCNC(=O)c2cc(C)nnc2C)CC1 | 1,406,150,823 | [C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][=C][Ring1][#Branch1][C][C][C][Ring1][S] |
CC[S@@](=O)CCC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cnn3cccc(F)c13)CCO2 | 1,778,826,381 | [C][C][S@@][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=C][Branch1][C][F][C][=Ring1][#Branch2][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1] |
N[C@@H]1CCC[C@]1(NOC1CCCCC1)C(=O)O | 2,306,001,391 | [N][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][O][N][O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CN(C)c1cccc([C@@H]2CCCN2C(=O)[C@H](O)c2ccccn2)c1 | 857,452,450 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
CN[C@H]1COC[C@@H]1c1cc(F)cc(F)c1F | 687,975,479 | [C][N][C@H1][C][O][C][C@@H1][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][F] |
C[C@@H](C#N)C(=O)N1CC[C@H](CCNC(=O)COC2CCOCC2)C1 | 1,060,289,173 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][O][C][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][C] |
O=C1C[C@@H]2CCOC[C@H]2CN1C[C@H]1C=CCC1 | 2,013,045,449 | [O][=C][C][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C@H1][C][=C][C][C][Ring1][Branch1] |
COCc1nc(C)c(C(=O)N2CCN(C3CCCC3)[C@H](C)C2)s1 | 1,646,996,406 | [C][O][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring1][N][S][Ring2][Ring1][Ring2] |
CCCCC[C@H](C)OC(=O)[C@H]1CCOC[C@@H]1N | 2,215,141,600 | [C][C][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][N] |
Clc1cncc(NC[C@H]2CNCC23CC3)n1 | 1,900,017,247 | [Cl][C][=C][N][=C][C][Branch1][=C][N][C][C@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1][=N][Ring1][#C] |
O=C(NC[C@@H]1COC2(CCOCC2)O1)C(=O)Nc1cccc(OCc2cccnc2)c1 | 777,281,159 | [O][=C][Branch2][Ring1][Ring1][N][C][C@@H1][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C] |
CC1(C)[C@H](O)CCN1C(=O)c1csc(Cc2ccccc2F)n1 | 361,180,649 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=N] |
CC1CC(C(=O)NCC[C@@H](O)C(F)(F)F)C1 | 524,420,415 | [C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C] |
COC[C@]1(C)C[C@H]1CN[C@H](C)COC(F)F | 2,243,802,336 | [C][O][C][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][C][N][C@H1][Branch1][C][C][C][O][C][Branch1][C][F][F] |
CC(C)OCC(C)(C)NC[C@@]1(C)COCCN1C(=O)OC(C)(C)C | 2,023,017,801 | [C][C][Branch1][C][C][O][C][C][Branch1][C][C][Branch1][C][C][N][C][C@@][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CS(=O)(=O)C[C@H]1CN(C[C@@H]2CC(F)(F)[C@@H]2CO)CCO1 | 2,358,378,426 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][N][Branch1][S][C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C@@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][#C] |
CN(C)CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1ccc(F)cc1Cl)CCO2 | 1,832,275,342 | [C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][O][Ring2][Ring1][C] |
C[C@H]1C[C@@H]1C(=O)NCC1(NC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)CC1 | 1,433,969,179 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][S] |
COc1ccccc1CN1CC(C)(C)NC1=O | 2,016,692,860 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][N][C][Ring1][#Branch1][=O] |
O=C(O)CCN(O)C[C@@]12CC[C@@](CF)(C1)OC2 | 2,251,803,794 | [O][=C][Branch1][C][O][C][C][N][Branch1][C][O][C][C@@][C][C][C@@][Branch1][Ring1][C][F][Branch1][Ring2][C][Ring1][#Branch1][O][C][Ring1][=Branch2] |
Cc1nc(C2CCC2)sc1CC(=O)Nc1ncc(CCO)s1 | 908,231,795 | [C][C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][C][C][O][S][Ring1][Branch2] |
O=C(N[C@@H]1CC[C@@H]2C[C@@]21CBr)c1cccc([N+](=O)[O-])c1 | 2,188,613,938 | [O][=C][Branch1][=C][N][C@@H1][C][C][C@@H1][C][C@@][Ring1][Ring1][Ring1][=Branch1][C][Br][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] |
C[C@H](C1CNC1)N1C[C@@H]2CCCC[C@]21C | 686,257,059 | [C][C@H1][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][N][C][C@@H1][C][C][C][C][C@][Ring1][=Branch1][Ring1][Branch2][C] |
CC(C)(C)OC(=O)N1C[C@@H](CC(=O)Nc2ncc(Br)s2)OCC12CC2 | 2,065,381,572 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][P][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1][O][C][C][Ring1][S][C][C][Ring1][Ring1] |
O=S(=O)(N[C@@H](CO)c1cscn1)c1n[nH]cc1CO | 2,119,039,247 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C@@H1][Branch1][Ring1][C][O][C][=C][S][C][=N][Ring1][Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][O] |
O=C1CNC(=O)N1C[C@@H]1CCCC12CC2 | 629,507,418 | [O][=C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
CCCN(CC(F)F)C(=O)[C@@]12CNC[C@]1(C)C2 | 1,906,357,574 | [C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C@@][C][N][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][#Branch1] |
Clc1cc(Br)cc(CNCCN2CC3(COC3)C2)c1 | 1,965,902,546 | [Cl][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][C][C][N][C][C][N][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][#Branch1][=C][Ring2][Ring1][C] |
O[C@]1(C2C[C@@H]3[C@@H](C2)C3(F)F)CCOC[C@H]1F | 1,987,234,688 | [O][C@][Branch1][P][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][C][C][O][C][C@H1][Ring1][=C][F] |
COc1ccc(OCC(F)(F)C(F)F)c(C(=O)N[C@H]2CCO[C@@H](c3nccn3C)C2)c1 | 1,528,217,209 | [C][O][C][=C][C][=C][Branch1][#C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C][O][C@@H1][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][=N] |
Cc1cc(N2CCSCC2)ccc1NC(=S)Nc1ccc(Oc2ccccc2)cc1 | 64,855,700 | [C][C][=C][C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] |
O=C(NC1(CC2CC2)CCC1)c1ncc[nH]c1=O | 2,069,519,476 | [O][=C][Branch1][S][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Branch2][C][=N][C][=C][NH1][C][Ring1][=Branch1][=O] |
C[C@H](N[C@@H](C)[C@@]1(C)CCN1)c1cn(C)cn1 | 1,978,245,063 | [C][C@H1][Branch1][#C][N][C@@H1][Branch1][C][C][C@@][Branch1][C][C][C][C][N][Ring1][Branch1][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1] |
CC[C@H](CNC(C)C)N(C)[C@@H](C)COC | 52,511,346 | [C][C][C@H1][Branch1][Branch2][C][N][C][Branch1][C][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][O][C] |
CO[C@@H]1CNC[C@](C(=O)O)([C@H]2CS(=O)(=O)C[C@H]2OC)C1 | 2,155,826,371 | [C][O][C@@H1][C][N][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][C][C][Ring2][Ring1][C] |
Cc1c(CN)nnn1[C@@H](C)C(F)(F)F | 958,754,640 | [C][C][=C][Branch1][Ring1][C][N][N][=N][N][Ring1][#Branch1][C@@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CN1Cc2ccccc2C[C@H]1C(=O)Nc1ccnc(-c2cccnc2)n1 | 1,852,435,150 | [C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N] |
CC[C@@H](CNCc1c(C)sc(C)c1Br)C(C)(F)F | 1,875,417,447 | [C][C][C@@H1][Branch2][Ring1][C][C][N][C][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][Br][C][Branch1][C][C][Branch1][C][F][F] |
CC(=O)OC[C@H](COC(=O)C=Cc1ccc(O)cc1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O | 2,069,569,361 | [C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O] |
NC[C@H](C1[C@@H]2COC[C@@H]12)N1CCCC[C@H]1CF | 2,302,519,895 | [N][C][C@H1][Branch1][O][C][C@@H1][C][O][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][F] |
COC(=O)/C(C)=C\CNC1(C(F)F)CC1 | 697,335,791 | [C][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][N][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1] |
CC[C@H](C)CN(C)CCNC(=O)[C@@H]1CC1(F)F | 1,713,452,664 | [C][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
O=C([C@@H]1CC[C@@H]2C[C@@H]2C1)N1CCC(CCNCCn2cccn2)CC1 | 1,495,418,453 | [O][=C][Branch1][N][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][N][C][C][C][Branch1][=N][C][C][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][S] |
C#CC[C@H](NC(=O)c1ccc(OCc2nc(C)no2)nc1)C(=O)OC | 861,951,353 | [C][#C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][N][=C][Ring1][=C][C][=Branch1][C][=O][O][C] |
Cc1cc(NC(=O)NNC(=O)CC(C)(C)C)n(C(C)(C)C)n1 | 728,594,395 | [C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring2][Ring1][Branch1] |
COc1ccnc(O)c1C[C@@](C)(N)C(F)F | 1,953,052,700 | [C][O][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][F] |
Cc1ccccc1CCCN[C@H]1C[C@@H](CNC(=O)[C@H]2CCCN2C)C1 | 1,316,614,068 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C@H1][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][Ring1][=C] |
O=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 | 105,303,871 | [O][=C][Branch2][Ring1][S][N][C][=Branch1][C][=S][N][C][C][N][Branch1][P][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][S][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][=N] |
CC(C)n1ccn(C[C@H](C(=O)O)C2CC2)c1=O | 397,414,652 | [C][C][Branch1][C][C][N][C][=C][N][Branch1][#C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][Ring1][=N][=O] |
O=C(CCNO)OCc1cccc(Cl)c1 | 1,959,703,805 | [O][=C][Branch1][Branch1][C][C][N][O][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
C[C@H]1CN(c2nnc(Cc3ccc(F)cc3)n2Cc2nccc(C(F)F)n2)C[C@@H](C)O1 | 1,612,956,580 | [C][C@H1][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][=N][C][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][=Branch2][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=C] |
O=C(O)c1cncc(O[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@H]32)n1 | 1,917,418,222 | [O][=C][Branch1][C][O][C][=C][N][=C][C][Branch1][S][O][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][=N][Ring1][#C] |
O=C([C@H]1C=CCN1)[C@H](O)c1ccccc1C1CC1 | 2,030,541,674 | [O][=C][Branch1][Branch2][C@H1][C][=C][C][N][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C[C@]12CN(C(=O)C3CC4(CC4)C3)C[C@]1(C(=O)O)C2 | 2,046,775,593 | [C][C@][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][C@][Ring1][=N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][P] |
COC(=O)CCc1ccccc1C(=O)Oc1ccc(NC(C)=O)cc1 | 1,623,467,674 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] |
C(C[C@H]1CN2CCC1CC2)NC[C@@H]1[C@H]2CC[C@H]21 | 1,997,537,937 | [C][Branch1][=C][C][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][C][C@@H1][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][Branch1] |
NC1CCC2(CC1)C[C@@H]2CNc1cnsn1 | 1,986,705,990 | [N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Ring1][Branch1][C][N][C][C][=N][S][N][=Ring1][Branch1] |
CC(C)(C)OC(=O)NC[C@H]1CN(c2cc(N)cc(F)n2)C(C)(C)C1 | 2,015,164,259 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#C][C][=C][C][Branch1][C][N][=C][C][Branch1][C][F][=N][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C] |
Cc1ccc(N(C)[C@@H]2CCCN(C(=O)N[C@@H]3CCN(C)[C@H]3C)C2)cc1 | 1,471,396,836 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][Branch2] |
CO[C@H](C(=O)N[C@H]1C[C@@H](NC(=O)[C@H]2CCC(=O)NC2)C1)C1CC1 | 1,407,891,757 | [C][O][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][Ring1][=C][C][C][C][Ring1][Ring1] |
C[C@H](CCNC(=O)Cc1ccc(F)c(F)c1)NC(=O)[C@H](C)C#N | 1,429,116,173 | [C][C@H1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N] |
COc1ncc(C(=O)N(Cc2ccccc2)[C@@H]2COC(C)(C)C2)cn1 | 855,333,943 | [C][O][C][=N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1] |
C[C@H](NC[C@]12C[C@@H](N)C[C@@H]1C2)c1cscn1 | 713,379,581 | [C][C@H1][Branch1][S][N][C][C@][C][C@@H1][Branch1][C][N][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][=C][S][C][=N][Ring1][Branch1] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cnc3ccccc3n1)C2)c1cccnn1 | 1,779,651,386 | [O][=C][Branch2][Ring2][#Branch1][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][C][=C][C][=C][N][=N][Ring1][=Branch1] |
CC[C@@H](C)n1nccc1C(=O)N[C@@H](C)CNCC1CC(F)(F)C1 | 1,367,734,073 | [C][C][C@@H1][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
CCOc1ccc([C@@H](O)C2CCN(C(=O)Nc3ccc(C(N)=O)cc3OC)CC2)cc1 | 1,670,879,134 | [C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C@@H1][Branch1][C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][O][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N] |
CCC[C@H](C)N(C)c1nnc([C@H]2COCCN2C(=O)OC(C)(C)C)n1C[C@H](C)COC | 1,772,859,728 | [C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Ring2][Ring1][C][C][C@H1][Branch1][C][C][C][O][C] |
C[C@H](CCCCNC(=O)C1(CF)CC1)NC(=O)C1[C@@H]2CCCC[C@@H]12 | 1,489,118,549 | [C][C@H1][Branch2][Ring1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1] |
CCN(C(=O)N1CC(C(N)=S)C1)[C@H]1CCS(=O)(=O)C1 | 2,108,643,905 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=S][C][Ring1][#Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CC[C@@H](CNC/C=C\CNC(=O)C1CC(=O)NC(=O)C1)OC | 1,699,321,373 | [C][C][C@@H1][Branch2][Ring1][#Branch2][C][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][O][C] |
CCCS(=O)(=O)C[C@@H]1CCC[C@H](N)C1 | 404,039,935 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1] |
C[C@H]1CC[C@@H](CN2CCC(N)CC2)OC1 | 1,961,839,673 | [C][C@H1][C][C][C@@H1][Branch1][=N][C][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][O][C][Ring1][=C] |
O=C(N[C@@H]1c2ccccc2CC12CCOCC2)[C@H]1CC(=O)N(CCN2CCOCC2)C1 | 461,032,065 | [O][=C][Branch2][Ring1][=Branch1][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][O][C][C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] |
CC[C@]1(C)[C@H](N)C[C@H]1OCCCOC | 251,162,639 | [C][C][C@][Branch1][C][C][C@H1][Branch1][C][N][C][C@H1][Ring1][=Branch1][O][C][C][C][O][C] |
CC(C)Cn1nccc1CNCC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]12 | 922,789,853 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][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][Ring1][N] |
C/C(C(=O)O)=C(\C)C(=O)N1C[C@@H]2[C@@H](C1)C2(F)F | 715,487,731 | [C][/C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
CN(CC1C[C@@H]2[C@@H](C1)C2(F)F)C(=O)c1ncc(Br)cn1 | 2,143,859,494 | [C][N][Branch2][Ring1][C][C][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |