smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COC1CC(N)(CO[C@H]2C[C@H]3CC[C@H]2C3)C1 | 1,992,366,196 | [C][O][C][C][C][Branch1][C][N][Branch1][=C][C][O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Ring1][=C] |
CCOc1ccc([C@H](CNC(=O)N[C@@H](C)CC)N2CCOCC2)cc1 | 62,357,252 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] |
COC(=O)c1cc(NC(=O)N2C[C@@H]3[C@H](C2)C3(F)F)c2ncccc2c1 | 933,599,423 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
O=C1C[C@@H](C2CC2)NN1c1ccccc1CO | 257,956,069 | [O][=C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O] |
CC(C)c1nc(CN(C)CCNC(=O)[C@@H]2CCNC2=O)no1 | 1,317,458,174 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][C][Ring1][Branch1][=O][=N][O][Ring2][Ring1][Ring1] |
C#CCNC(=O)[C@H](C)N1C[C@H]2C(NC(=O)Cc3cccnc3C)[C@@H]2C1 | 1,114,831,867 | [C][#C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@H1][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][C][Ring1][P] |
N=C(NO)c1cncc(OCc2ccc(Br)cc2F)c1 | 2,176,582,477 | [N][=C][Branch1][Ring1][N][O][C][=C][N][=C][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][=C][Ring1][S] |
C[C@H](N)c1nc(CN2C[C@H](C)C[C@H]2C)co1 | 1,938,743,852 | [C][C@H1][Branch1][C][N][C][=N][C][Branch1][=N][C][N][C][C@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][=C][O][Ring1][=N] |
CNCc1cnc(N(C)[C@@H]2C[C@H]2C)c(C)c1 | 1,981,533,322 | [C][N][C][C][=C][N][=C][Branch1][O][N][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][Branch1][C][C][=C][Ring1][=N] |
CNCCc1cn(C)c(-c2cccc(O)c2)n1 | 211,551,380 | [C][N][C][C][C][=C][N][Branch1][C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][=N] |
C=CC(=O)NC[C@@H](CC1CCCCC1)C(=O)O | 1,941,473,252 | [C][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
COC[C@@H](CNCC(C)C)N(C)Cc1cncc(Br)c1 | 703,104,657 | [C][O][C][C@@H1][Branch1][=Branch2][C][N][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CC[C@H](CC(C)C)C(=O)N(C)C1CN(C(=O)[C@H]2CCC2(F)F)C1 | 1,434,113,077 | [C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][Ring1][N] |
CO[C@H](CNC[C@@H]1CC[C@H](C2CC2)N1)C(C)C | 407,446,610 | [C][O][C@H1][Branch2][Ring1][C][C][N][C][C@@H1][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][Branch1][C][C][C] |
CC1(C)CC[C@@H](C(=O)NC[C@@H](F)C2CCC2)N1 | 2,215,292,198 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][F][C][C][C][C][Ring1][Ring2][N][Ring1][S] |
CCC(C)(C)CCC(=O)[C@H](O)c1c(C)sc(C)c1Br | 2,092,952,565 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][Br] |
CCOc1cncc(N2CC[C@@H](CN)[C@H]2C)n1 | 385,771,511 | [C][C][O][C][=C][N][=C][C][Branch1][=N][N][C][C][C@@H1][Branch1][Ring1][C][N][C@H1][Ring1][#Branch1][C][=N][Ring1][=C] |
CC[C@@H]1CCCN[C@H]1CN1C[C@H](C)OC1=O | 1,989,915,558 | [C][C][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][C][O][C][Ring1][=Branch1][=O] |
CCCC[S@](=O)[C@@H]1CNCC[C@@H]1C | 1,932,011,814 | [C][C][C][C][S@][=Branch1][C][=O][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][C] |
CCc1nn(C)cc1NC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 | 539,134,276 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][Ring2][Ring1][C] |
Cc1ccc2c(C3=CCN(C(=O)Nc4ccccc4-c4nncn4C(C)C)CC3)c[nH]c2c1 | 440,289,239 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1][=C][NH1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S] |
CCOc1cnc(C(=O)NC[C@@H]2CCN(C(=O)Cc3cc(C)[nH]n3)[C@@H]2c2cccnc2)cn1 | 1,804,918,148 | [C][C][O][C][=C][N][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=C] |
COCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(NS(C)(=O)=O)c(F)c2)cc1 | 771,181,328 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] |
CCn1nc(C)c(CN2CCC23CCN(C(=O)OC(C)(C)C)CC3)n1 | 824,423,359 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=C][C][N][C][C][C][Ring1][Ring2][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][#Branch1] |
CC#CCN1CCO[C@H]2CCN(C(=O)c3cc(COC)on3)C[C@@H]21 | 1,074,354,580 | [C][C][#C][C][N][C][C][O][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][Branch1][Ring2][C][O][C][O][N][=Ring1][Branch2][C][C@@H1][Ring1][S][Ring2][Ring1][Ring2] |
CC[C@H](C(=O)OC)N1CCN(C(=O)C(=O)Nc2ccc(Oc3ccccn3)cc2)CC1 | 507,418,093 | [C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][Branch2] |
COc1cccc(CNC(=O)[C@H](NC(=O)C2CC2)[C@H](C)O)n1 | 354,494,241 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][O][=N][Ring2][Ring1][Ring2] |
COCCNC1CC(N(C)C(=O)c2ccsc2C(F)(F)F)C1 | 1,701,026,506 | [C][O][C][C][N][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P] |
N[C@H](CCC(=O)O)c1cc2ccoc2cn1 | 216,097,576 | [N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2] |
COc1ccc([C@@H](O)C(=O)O)cc1SC | 258,315,268 | [C][O][C][=C][C][=C][Branch1][#Branch2][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C][=C][Ring1][O][S][C] |
CC[C@H](NC(=O)OC(C)(C)C)[C@H](CC1(COC)CC1)OCC(=O)O | 2,251,980,824 | [C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][N][C][C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O] |
CCN1CCC[C@H]1CN(CCN(C)C)S(=O)(=O)c1cc(CC(=O)O)ccc1OC | 546,252,015 | [C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O][C] |
C=CCn1cc(CNC(=O)N2CCC[C@@H](n3cc(CO)nn3)C2)nn1 | 1,261,445,420 | [C][=C][C][N][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][N][N][C][=C][Branch1][Ring1][C][O][N][=N][Ring1][#Branch1][C][Ring1][=N][N][=N][Ring2][Ring1][=Branch1] |
CC#CCCCC(=O)NC[C@@H]1COCCN1C(=O)C[C@H]1CCNC1=O | 1,061,790,361 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][C][C][N][C][Ring1][Branch1][=O] |
CCOC(=O)[C@@H]1NC(=O)N([C@H](c2ccc(Cl)cc2)C(C)C)C1=O | 349,201,576 | [C][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][Ring1][P][=O] |
CN[C@@H]1[C@@H](N(C)Cc2coc(C)n2)CCC12CC2 | 2,053,287,391 | [C][N][C@@H1][C@@H1][Branch1][S][N][Branch1][C][C][C][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][C][Ring1][=C][C][C][Ring1][Ring1] |
C[C@H]1C[C@@H]([C@H](NN)c2nccs2)C[C@@H](C)O1 | 1,935,571,793 | [C][C@H1][C][C@@H1][Branch1][=N][C@H1][Branch1][Ring1][N][N][C][=N][C][=C][S][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring1][#C] |
CCN(C(=O)C[C@@H](C)C1CC1)[C@H]1CCN(Cc2cc(C)n(C)n2)C1 | 1,391,656,608 | [C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C@H1][C][C][N][Branch1][#C][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][Ring1][=N] |
CC(C)(C)ON[C@]1(C(=O)O)CCCC[C@@H]1CNC(=O)OC(C)(C)C | 2,305,672,950 | [C][C][Branch1][C][C][Branch1][C][C][O][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C@@H1][Ring1][=Branch2][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(O)c1cncc(C(=O)Nc2c(F)cccc2Br)c1 | 1,922,340,259 | [O][=C][Branch1][C][O][C][=C][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][=C][Ring1][P] |
CO[C@]1(CN(C)CC2C[C@H]3C[C@@H]3C2)CCNC1 | 704,150,348 | [C][O][C@][Branch1][P][C][N][Branch1][C][C][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][N][C][Ring1][#C] |
CC(C)n1cccc1C(=O)N[C@@](C)(CNC(=O)C(C)(F)F)C1CC1 | 1,499,638,568 | [C][C][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1] |
CN(C)CCn1ncc(Cl)c1N1C[C@H](O)[C@H](O)[C@@H]1CF | 2,234,895,711 | [C][N][Branch1][C][C][C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][F] |
CCOC[C@@](C)(O)[C@@H](N)c1cc(C)cc(F)c1 | 1,943,428,118 | [C][C][O][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2] |
COc1cccc(-c2noc([C@@H](C)NC(=O)N3CCO[C@H](COc4ccccc4)C3)n2)c1 | 479,325,806 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=N][O][C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C] |
CCN1CCC[C@@](O)(C(=O)C[C@H]2C[C@@H](F)C2)C1 | 2,307,368,784 | [C][C][N][C][C][C][C@@][Branch1][C][O][Branch1][#C][C][=Branch1][C][=O][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1][C][Ring1][#C] |
C[C@@H]1CCCN(C(=O)N2CC(OC(F)F)C2)C1 | 400,002,546 | [C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Ring1][Branch2][C][Ring1][S] |
O=C1Nc2ccoc2O[C@H]1CN1CCCC1 | 75,595,083 | [O][=C][N][C][C][=C][O][C][=Ring1][Branch1][O][C@H1][Ring1][=Branch2][C][N][C][C][C][C][Ring1][Branch1] |
C[C@H](O)CNCC1CC(NC(=O)c2cc3cccc(Cl)c3o2)C1 | 1,377,740,989 | [C][C@H1][Branch1][C][O][C][N][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][Ring1][P] |
FC(F)[C@H](C1CCC1)N1C[C@H]2CCN[C@H]2C1 | 1,992,025,645 | [F][C][Branch1][C][F][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C@H1][C][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
O=C(Cc1cccc(O)c1)NCc1cnsc1 | 687,236,094 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][C][=N][S][C][=Ring1][Branch1] |
CC(C)N(C[C@@H](O)CO)C(=O)NCC[C@H]1CC(=O)N(C)C1 | 1,646,285,329 | [C][C][Branch1][C][C][N][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][N][C][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1] |
COC(=O)c1cccc2c1OCCN(C[C@@H](O)c1ccc(C)cc1)C2 | 1,364,550,062 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][P][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][P] |
C[C@@H]1CC[C@@H](CC(=O)NCCCNC(=O)c2ocnc2C(F)F)C1 | 1,758,223,201 | [C][C@@H1][C][C][C@@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][Branch1][C][F][F][C][Ring2][Ring1][#Branch1] |
NC(=O)[C@@H]1CCC[C@@H]1N[C@H]1CCCC12CC2 | 1,895,210,186 | [N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
CC[C@](C=C(C)C)(OCCC(=O)O)[C@@H](C)N | 2,245,519,700 | [C][C][C@][Branch1][#Branch1][C][=C][Branch1][C][C][C][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][N] |
CCn1ccnc1C[C@H](N)[C@H]1CCC[C@@]1(C)NC(=O)OC(C)(C)C | 1,942,955,418 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][C@H1][Branch1][C][N][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@]1(c2nccs2)NC(=O)N(Cc2ccccc2OC2CC2)C1=O | 629,190,194 | [C][C@][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O] |
Cc1c(-c2nc(CCCN)no2)cnn1C1CC1 | 2,221,126,616 | [C][C][=C][Branch1][=C][C][=N][C][Branch1][Branch1][C][C][C][N][=N][O][Ring1][=Branch2][C][=N][N][Ring1][=C][C][C][C][Ring1][Ring1] |
Cc1ccc(C(=O)C[S@](=O)Cc2cccc3ccccc23)cc1C | 526,856,537 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C] |
C[C@@H]1CC(CN(C)[C@]2(CN)CCN(Cc3ccccc3)C2)C[C@@H](C)O1 | 2,061,039,714 | [C][C@@H1][C][C][Branch2][Ring1][N][C][N][Branch1][C][C][C@][Branch1][Ring1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch2] |
CSCCN(C)C(=O)CNCC(C)C | 692,138,954 | [C][S][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][C] |
C(=C[C@@H]1OC[C@@H]2CCCC[C@@H]21)[C@@H]1CNCCO1 | 2,213,198,544 | [C][=Branch1][#C][=C][C@@H1][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
Cc1cc(F)c(S(=O)(=O)NC(=O)[C@@H]2CCC[C@@H]3C[C@@H]32)cc1F | 850,893,646 | [C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][F] |
Cc1nc(C(=O)[C@@H](O)c2c(F)cncc2F)ccc1Br | 2,157,130,150 | [C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=N][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][C][Br] |
C#CCN1CCO[C@H](CNC(=O)c2c[nH]cc2-c2cnn(C)c2)C1 | 1,035,363,258 | [C][#C][C][N][C][C][O][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][Branch1] |
C=C[C@@H]1OCC[C@H]1C(=O)N1CC(N(CC)C(=O)CCc2nc[nH]n2)C1 | 1,079,577,056 | [C][=C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][S] |
C=CCCO[C@H](C)C(=O)N(C)[C@H]1CN(c2nc(C)ns2)C[C@@H]1O | 1,111,178,747 | [C][=C][C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][N][Branch1][O][C][=N][C][Branch1][C][C][=N][S][Ring1][=Branch1][C][C@@H1][Ring1][O][O] |
Cc1ccc(C(=O)N2CCCCc3cccnc32)cc1S(C)(=O)=O | 872,297,567 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][S][Branch1][C][C][=Branch1][C][=O][=O] |
C#CCN(CCCN1C(=O)CS/C1=C\C(=O)OC)C(C)C | 932,388,781 | [C][#C][C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][/C][Ring1][=Branch1][=C][\C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
CC(C)(C)[S@](=O)C[C@@H]1C[C@@H]2CC[C@H]1N2 | 1,957,219,491 | [C][C][Branch1][C][C][Branch1][C][C][S@][=Branch1][C][=O][C][C@@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][N][Ring1][Branch1] |
Cc1nc(N=[S@@](C)(=O)[C@@H]2CCNC2)oc1C | 1,977,828,108 | [C][C][N][=C][Branch1][S][N][=S@@][Branch1][C][C][=Branch1][C][=O][C@@H1][C][C][N][C][Ring1][Branch1][O][C][=Ring1][=C][C] |
C[C@H](CNC(=O)OC(C)(C)C)CNc1cc2c(cc1N)NC(=O)CC2 | 2,044,193,144 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch2] |
Cc1nc(CN(C)[C@H](C)CNC(=O)Cc2ccc(F)cc2)c(C)o1 | 1,485,378,899 | [C][C][=N][C][Branch2][Ring1][N][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] |
CC/C=C(/C)C(=O)N[C@H]1CN(Cc2ccc(CO)cc2)CC1(C)C | 1,717,577,640 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][C][Ring1][=C][Branch1][C][C][C] |
CC(C)NC(=N)N(C)C[C@@H]1CCCCO1 | 52,038,960 | [C][C][Branch1][C][C][N][C][=Branch1][C][=N][N][Branch1][C][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CC(=O)NCC1CCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2F)CC1 | 523,171,823 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][O] |
CC(C)[C@@H](O)CNC(=O)[C@@H]1CC[C@@H]2C[C@@H]21 | 1,958,010,813 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1] |
COC[C@@H](F)Cn1c(-c2cccc(Cl)c2)nnc1N1CCN(c2ccccn2)CC1 | 1,770,787,491 | [C][O][C][C@@H1][Branch1][C][F][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
COc1ccc(CN[C@@H]2CN(C(=O)CCCC(C)C)C[C@@H]2C)cn1 | 1,408,092,604 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][C][C][=N][Ring2][Ring1][=Branch1] |
CN(C)C(=O)O[C@H]1CCCN(C(=O)c2cc(Cl)ccc2I)C1 | 1,298,143,059 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][I][C][Ring1][S] |
C[C@@H]1CCC[C@@H]1C[C@@H](NN)c1cn[nH]c1 | 1,930,299,306 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Branch1][Ring1][N][N][C][C][=N][NH1][C][=Ring1][Branch1] |
CO[C@H](CNC[C@H]1C=C[C@@H](N)C1)C(C)C | 381,296,027 | [C][O][C@H1][Branch1][=C][C][N][C][C@H1][C][=C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][C][Branch1][C][C][C] |
CC(C(=O)NC[C@H](C)NCC(=O)Nc1ccccc1F)=C1CCCC1 | 1,480,444,712 | [C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][C][C][C][Ring1][Branch1] |
CO[C@H]1C[C@@H](NC[C@H]2CC[C@](F)(CN)C2)C1 | 1,980,322,377 | [C][O][C@H1][C][C@@H1][Branch1][P][N][C][C@H1][C][C][C@][Branch1][C][F][Branch1][Ring1][C][N][C][Ring1][Branch2][C][Ring1][=C] |
C[C@H]1CC[C@@H](C)N(C(=O)CCS(=O)(=O)c2ccc(F)cc2)C1 | 744,383,115 | [C][C@H1][C][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
C[C@@H]1CCc2c(C(=O)NNC(=O)c3ccccc3)csc2C1 | 17,170,731 | [C][C@@H1][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][=Ring1][P][C][Ring2][Ring1][Branch1] |
CNCCn1cnc(C(=O)C[C@H]2C[C@H]2C2CC2)c1 | 2,218,308,815 | [C][N][C][C][N][C][=N][C][Branch1][S][C][=Branch1][C][=O][C][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][=C][Ring1][=C] |
C=CCCCN1C[C@H](NC(=O)COc2cnn(C)c2)CC[C@H]1C | 1,132,249,102 | [C][=C][C][C][C][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C@H1][Ring1][P][C] |
C[C@@H](N)C(C)(C)CN1CCc2cccnc2C1 | 2,251,673,387 | [C][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
CC[C@H](C)[C@@H](NC(=O)[C@H]1COc2cc(OC)ccc2C1)C(=O)NCCN1CCOCC1 | 600,494,731 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Ring1][N][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] |
COC(=O)CCCn1cc(C(F)(F)F)cn1 | 70,018,594 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][=Branch2] |
CO[C@@H]1CC[C@H]1CCN1CC(C)(C)NC[C@H]1C | 2,013,870,396 | [C][O][C@@H1][C][C][C@H1][Ring1][Ring2][C][C][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Ring1][Branch2][C] |
CC(C)(C)[C@H](O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1 | 87,119,209 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] |
FC(F)(F)c1ccc(-c2cccc3c2[C@H]2C[C@H]3CCN2Cc2ccc3c(c2)OCO3)cc1 | 103,062,525 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@H1][Ring1][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
C[C@H](O)[C@@H]1CN(C(=O)c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)CCO1 | 1,638,993,635 | [C][C@H1][Branch1][C][O][C@@H1][C][N][Branch2][Ring2][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=Ring2][Ring1][Branch1][C][C][O][Ring2][Ring1][=N] |
C[C@@H](C(F)F)N1CCC[C@@H]1Cn1cncn1 | 2,246,156,700 | [C][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=N][C][=N][Ring1][Branch1] |
Cc1ccc(Cn2cc(COC(=O)c3nnn(-c4ccc5c(c4)CCC5)c3C)nn2)cc1 | 1,852,533,186 | [C][C][=C][C][=C][Branch2][Ring2][N][C][N][C][=C][Branch2][Ring1][S][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Ring1][=C][C][N][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C] |
CC1(C)CC[C@@H](CNCC[C@@H]2CCCN2)O1 | 691,938,247 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][N][C][N][C][C][C@@H1][C][C][C][N][Ring1][Branch1][O][Ring1][#C] |
NC(=O)c1ccccc1C(=O)N1CC[C@H](CNC(=O)c2cc[n+]([O-])cc2)[C@H]1c1cccnc1 | 1,811,197,155 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] |