smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
N[C@H](c1ccn2nncc2c1)c1c(F)cc(Br)cc1F | 2,186,146,891 | [N][C@H1][Branch1][=C][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] |
CC1(C)C(=O)NC(=O)N(CCC2CCC2)C1=O | 157,727,901 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Ring2][C][Ring1][#C][=O] |
CC[C@H](C)CCC(=O)N(C)C[C@@H]1CCN1C(=O)/C=C\c1ccc[nH]1 | 1,489,775,681 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][NH1][Ring1][Branch1] |
C[C@H](NCCCCCCCNC(=O)OC(C)(C)C)c1nncn1C | 1,559,729,894 | [C][C@H1][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C] |
C[C@@H]1CCCC(=O)N1C[C@@H]1CNCC(C)(C)O1 | 1,926,530,223 | [C][C@@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C@@H1][C][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2] |
CO[C@H](C)CC[C@H](N)[C@](C)(O)C(F)F | 1,956,342,644 | [C][O][C@H1][Branch1][C][C][C][C][C@H1][Branch1][C][N][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][F] |
COCC1(CC(=O)N[C@@H](C)CN(C)c2ccc(C#N)cn2)CC1 | 1,108,957,244 | [C][O][C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] |
CO[C@@H]1CC[C@@H]1[C@@H](CCC1CCOCC1)NN | 2,214,998,899 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C@@H1][Branch1][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][N][N] |
CCc1cc(=NC[C@H]2CCCN2)[nH]c(Cl)n1 | 1,977,577,417 | [C][C][C][=C][C][=Branch1][#Branch2][=N][C][C@H1][C][C][C][N][Ring1][Branch1][NH1][C][Branch1][C][Cl][=N][Ring1][=C] |
Cc1cc(C)nc(CN2CCC(C)(CN)CC2)n1 | 700,486,542 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][P][C][N][C][C][C][Branch1][C][C][Branch1][Ring1][C][N][C][C][Ring1][=Branch2][=N][Ring1][P] |
CC[C@@H]1C(=O)N(CC)CCN1C(=O)N[C@@H](C)c1ccc(F)cc1C | 1,365,429,490 | [C][C][C@@H1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C] |
CCCN[C@@H](c1ccc(CCC)cc1)[C@H](C)NC(=O)OC(C)(C)C | 406,947,231 | [C][C][C][N][C@@H1][Branch1][=C][C][=C][C][=C][Branch1][Ring2][C][C][C][C][=C][Ring1][=Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](Oc1ccc(F)cc1)C(=O)NCCCN(C)C/C=C\Cl | 1,731,281,724 | [C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][/C][=C][\Cl] |
N[C@@H]1CC[C@H](CNC(=O)[C@@H]2C[C@H]3C=C[C@H]2CC3)C1 | 402,767,140 | [N][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1][C][Ring1][P] |
Cc1ccc([C@@H](C[C@]2(c3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)O)cc1 | 587,499,965 | [C][C][=C][C][=C][Branch2][Branch1][C][C@@H1][Branch2][Ring2][=Branch2][C][C@][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][O][Ring2][Ring1][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][P] |
CN1C[C@@H](C(=O)NCCCN(c2ccnc(C#N)n2)C2CC2)CC1=O | 1,096,086,711 | [C][N][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][=O] |
Cn1cncc1C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4sccn4c3)C2)C1 | 1,834,324,471 | [C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][O][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][Ring1][P][C][Ring2][Ring1][=Branch1] |
CN1CCC[C@H]1CCC(=O)N1CCC[C@@H](CCNCC2CCC2)C1 | 1,698,673,127 | [C][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][O][C][C][N][C][C][C][C][C][Ring1][Ring2][C][Ring1][=C] |
CN[C@@H](Cc1cccc(C)c1C)c1cc(C)c(Br)s1 | 2,138,298,819 | [C][N][C@@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][S][Ring1][#Branch1] |
Cc1n[nH]c(=NC[C@H]2CC[C@@H](O)C2)c(C)c1C | 2,007,044,100 | [C][C][=N][NH1][C][=Branch1][=N][=N][C][C@H1][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][#C][C] |
C[C@H](Cc1ccccn1)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)cn3)CCO2)C1 | 1,834,589,096 | [C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][=Branch2][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=N][Ring1][#Branch1][C][C][O][Ring1][#C][C][Ring2][Ring1][Branch1] |
CNCCc1nnc([C@@H](C)C(F)F)o1 | 2,241,434,530 | [C][N][C][C][C][=N][N][=C][Branch1][#Branch2][C@@H1][Branch1][C][C][C][Branch1][C][F][F][O][Ring1][#Branch2] |
CC(C)(C)OC(=O)N1CC[C@](NCc2conc2Br)(C(=O)O)C[C@H]1C1CC1 | 2,376,903,850 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch1][O][N][C][C][=C][O][N][=C][Ring1][Branch1][Br][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][P][C][C][C][Ring1][Ring1] |
C[C@@H]1C[C@H](NC(=O)C(=O)N[C@H]2CCN(c3ccccc3C(N)=O)C2)CN1Cc1ccccc1 | 672,458,916 | [C][C@@H1][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=C][C][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCN(CCNCc1ncnn1C)C(=O)[C@H]1CCN(C)C1=O | 1,715,750,596 | [C][C][N][Branch1][=N][C][C][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O] |
N[C@H](CC(=O)c1ccnnc1)C1CCCC1 | 1,992,773,701 | [N][C@H1][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
O=C(CN1CCN(C(=O)NC[C@H]2CCN(CC(F)(F)F)C2)CC1)NC1CCCCC1 | 490,328,085 | [O][=C][Branch2][Ring2][=Branch1][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][N][C][C][C][C][C][C][Ring1][=Branch1] |
CO[C@H]1C[C@@H](N(C)Cc2cnn(C)c2Cl)C1 | 816,608,383 | [C][O][C@H1][C][C@@H1][Branch1][P][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Cl][C][Ring1][=C] |
CC(C)(O)CN1CC2(C(=O)O)CCC1CC2 | 1,984,277,110 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][=Branch2][C][C][Ring1][=Branch2] |
Cc1c([C@@H](C)N[C@H]2C[C@H]3CC[C@H]2CN3)cnn1C | 2,071,498,396 | [C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][=N][N][Ring1][S][C] |
CCN[C@@H](C)c1ccc(Br)cc1OC[C@H]1CC=CCC1 | 402,393,610 | [C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1] |
CSC[C@@H]1CCCN1C[C@@H](N)[C@@H]1CCCO1 | 1,981,434,812 | [C][S][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C@@H1][Branch1][C][N][C@@H1][C][C][C][O][Ring1][Branch1] |
CCN[C@H](c1ccc(C)cn1)[C@H]1OCC[C@@H]1CNC(=O)OC(C)(C)C | 2,043,383,865 | [C][C][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C#CCN1CCC(C(=O)N2CCN(Cc3ocnc3C)CC2)CC1 | 957,776,711 | [C][#C][C][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][O][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] |
CCOCc1nnc(N2CCO[C@H](c3ccccc3)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 | 1,729,083,098 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][N][Ring1][P][C][C@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2] |
C[C@H](C(=O)N(C)CCCNC(=O)CC[C@H]1CCOC1)c1ccccc1 | 1,687,431,658 | [C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
OC[C@H]1CC[C@@H](CN2C[C@H]3C[C@@H](CN(Cc4ccccc4)C3)C2)C1 | 2,026,626,771 | [O][C][C@H1][C][C][C@@H1][Branch2][Ring1][N][C][N][C][C@H1][C][C@@H1][Branch1][P][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring1][S][C][Ring2][Ring1][=Branch1] |
C[C@@]1(c2ccc(Br)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 | 587,540,298 | [C][C@@][Branch1][#C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] |
COC[C@H](C)OC(=O)N[C@@H]1CCCC[C@@H]1CNC(=O)OC(C)(C)C | 866,877,966 | [C][O][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)N(CCN(C)C(=O)[C@H]1CCCCO1)C(=O)C1(F)CCCC1 | 1,405,702,113 | [C][C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1] |
CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)Cn1nc(Br)c(Br)n1 | 1,618,630,531 | [C][C][Branch1][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][Br][C][Branch1][C][Br][=N][Ring1][#Branch1] |
CCCCCNC(=O)C1CCN(c2nnc(-c3ccccn3)n2C[C@H]2CC=CCO2)CC1 | 1,709,587,311 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C@H1][C][C][=C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] |
O[C@H](CC1=CCCOC1)c1ccn(C2CC2)n1 | 2,307,791,539 | [O][C@H1][Branch1][#Branch2][C][C][=C][C][C][O][C][Ring1][=Branch1][C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=Ring1][Branch2] |
C[C@@H](C#N)C(=O)N1CC[C@](C)(NC(=O)CCc2cncs2)C1 | 1,459,437,218 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][S] |
Cc1cc(Cl)c(OC(=O)c2cn(CC3(C)COC3)nn2)cc1F | 806,014,589 | [C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][N][Branch1][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][N][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1][F] |
COc1ccc(C(=O)N2C[C@]3(C)CNC[C@]3(C)C2)c(OCC2CC2)c1 | 634,743,025 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][N][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][#Branch2][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
COC[C@H](C)CN(C)c1ncc(C=O)cc1C | 310,374,381 | [C][O][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][C] |
C#CCCN1CC[C@@H](c2n[nH]cc2CNC(=O)[C@H]2CCNC(=O)C2)C1 | 1,070,403,235 | [C][#C][C][C][N][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
CCCNC[C@H]1CC[C@H](NC(=O)[C@H](C)Cc2c(C)nn(C)c2C)CC1 | 1,280,381,483 | [C][C][C][N][C][C@H1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring2] |
CCCOCC(=O)N(C)CCN(C)C(=O)[C@H]1COC(=O)N1 | 1,721,698,131 | [C][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1] |
Cc1cc(CNCc2c(I)cnn2C)cs1 | 865,869,117 | [C][C][=C][C][Branch1][#C][C][N][C][C][=C][Branch1][C][I][C][=N][N][Ring1][=Branch1][C][=C][S][Ring1][#C] |
CNCc1n[nH]cc1-c1ncnn1CC(C)C | 2,016,271,375 | [C][N][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C] |
C[C@H](C(=O)NC/C=C/CNCC=C(Cl)Cl)N1CCCCCC1 | 1,716,350,624 | [C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][=C][Branch1][C][Cl][Cl][N][C][C][C][C][C][C][Ring1][#Branch1] |
C=CCN1CC2(C1)CN(C(=O)[C@H]1CCC[C@H](N(C)C)C1)CCO2 | 1,053,507,044 | [C][=C][C][N][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2][C][C][O][Ring2][Ring1][C] |
CC1(C)CO[C@@H](Cc2nnc(C=O)s2)C1 | 717,054,133 | [C][C][Branch1][C][C][C][O][C@@H1][Branch1][=N][C][C][=N][N][=C][Branch1][Ring1][C][=O][S][Ring1][#Branch1][C][Ring1][=C] |
COC(=O)C1(C(=O)N2CC3(CCCN3C(=O)c3ccc(N4CCOCC4)cc3)C2)CC1 | 1,843,448,736 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=N][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][O] |
COC1(CC(=O)NCCCNC(=O)C23CCC(CC2)CC3)CCC1 | 1,293,273,354 | [C][O][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][C][C][Ring2][Ring1][=Branch1] |
CO[C@@H]1CC[C@@H]1N(C)[C@@H]1CCCC[C@@]1(C)O | 724,189,132 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][N][Branch1][C][C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][C][O] |
CC(=O)N[C@H](CC(=O)Nc1cnn(C)c1C1CC1)c1ccccc1 | 771,477,614 | [C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(=O)[C@@]1(NC(=O)CCc2ccc(S(=O)(=O)F)cc2)CC[C@@H](C)c2ccccc21 | 1,537,940,852 | [C][O][C][=Branch1][C][=O][C@@][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][F][C][=C][Ring1][#Branch2][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2] |
CCN(C)C(=O)CNC1(CNC(=O)[C@]2(C)CCC(=O)N2)CC1 | 1,483,765,989 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Ring1][=C] |
CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@H](C)CC)n2CCc2cc(C)cc(C)c2)C1 | 1,615,969,411 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][#Branch1][C@H1][Branch1][C][C][C][C][N][Ring1][=Branch2][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2] |
CC(=O)OC[C@H]1Sc2ccccc2N(C(=O)[C@H]2CC=CCC2)C1=O | 1,851,147,723 | [C][C][=Branch1][C][=O][O][C][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] |
CCc1ccnc(C(=O)NC[C@@H](C)N(C)CCC[C@@H]2CCOC2)c1 | 1,422,511,656 | [C][C][C][=C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] |
CO[C@@H]1CCC[C@H](C(=O)N(C)CCCNCc2ccc(C)nc2C)C1 | 1,733,122,260 | [C][O][C@@H1][C][C][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1] |
O[C@H](Cc1ccco1)[C@H]1CNCC1(F)F | 700,558,512 | [O][C@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][N][C][C][Ring1][Branch1][Branch1][C][F][F] |
CC1CC(NC(=O)[C@@H](N)c2ccco2)C1 | 309,380,052 | [C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C] |
CCn1nccc1C(=O)N1C[C@H]2CC[C@H]1[C@@H]1CN(CC#N)C[C@@H]21 | 1,089,801,311 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][C][N][Branch1][Ring2][C][C][#N][C][C@@H1][Ring1][N][Ring1][Branch2] |
C[C@@H]1OCC[C@H]1C(=O)NCCCNC(=O)c1csc2ccccc12 | 1,491,756,006 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
Cc1cc(F)cnc1[C@@H](CC1COC1)NN | 1,900,169,323 | [C][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][C@@H1][Branch1][Branch2][C][C][C][O][C][Ring1][Ring2][N][N] |
O=C(C[C@@H]1C[C@H]2C[C@H]2C1)[C@@H](O)c1ccncn1 | 2,000,408,923 | [O][=C][Branch1][N][C][C@@H1][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=N][Ring1][=Branch1] |
CC[C@@H](CC(F)F)C(=O)N[C@H]1C[C@H](NCc2nc(C)cs2)C1 | 1,376,367,913 | [C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=N][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Ring1][N] |
C#CCNCCCCCCNC(=O)c1cccc(C(N)=O)c1 | 1,178,846,673 | [C][#C][C][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] |
CN[C@H](C[C@H]1C[C@@H](OC)C1)C1(O)C[C@H]2C[C@@H]2C1 | 1,947,804,354 | [C][N][C@H1][Branch1][N][C][C@H1][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch1][C][Branch1][C][O][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
NC[C@]1(F)C[C@@H](CN2CC[C@H]3CCO[C@@H]3C2)C1 | 2,012,773,319 | [N][C][C@][Branch1][C][F][C][C@@H1][Branch1][#C][C][N][C][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][#C] |
O[C@@H](Cc1cncs1)c1cncs1 | 161,227,995 | [O][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][=C][N][=C][S][Ring1][Branch1] |
Cc1cnn(C)c1CO[C@H]1CC[C@H]2CC[C@H]1N2 | 2,216,264,034 | [C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][O][C@H1][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][N][Ring1][Branch1] |
CC(C)COC(=O)[C@H]1CC(=O)N(C(=O)CC2CCC(F)(F)CC2)C1 | 1,857,372,925 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Ring1][P] |
Cc1cc(N2CC[C@H](CN)C2(C)C)c(C)nn1 | 1,949,146,013 | [C][C][=C][C][Branch1][S][N][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][Branch1][C][C][C][=C][Branch1][C][C][N][=N][Ring1][S] |
Cc1cc2sc(C(=O)N=[S@](C)(=O)[C@H]3CCNC3)cc2s1 | 1,972,969,150 | [C][C][=C][C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][=S@][Branch1][C][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][=C][C][=Ring1][S][S][Ring2][Ring1][Ring1] |
CSC1([C@@H](O)[C@@H](N)c2ccncc2)CC1 | 1,932,668,028 | [C][S][C][Branch1][P][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
COCC1(CN2CCC(CCCCBr)CC2)COC1 | 2,267,994,008 | [C][O][C][C][Branch1][P][C][N][C][C][C][Branch1][=Branch1][C][C][C][C][Br][C][C][Ring1][O][C][O][C][Ring1][S] |
N[C@@H](COCOCC(F)F)CC1CC1 | 1,884,385,961 | [N][C@@H1][Branch1][O][C][O][C][O][C][C][Branch1][C][F][F][C][C][C][C][Ring1][Ring1] |
Cn1cnc(C(=O)NCCOCCCNC(=O)[C@@H]2CCOC2)c1 | 1,735,136,986 | [C][N][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] |
CC[C@@H](CSC)NC(=O)N1CCN(CC(F)(F)F)C[C@@H](C)C1 | 458,606,852 | [C][C][C@@H1][Branch1][Ring2][C][S][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Branch1][C][C][C][Ring1][=N] |
COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccc(C)cc1OC[C@@H]1CCCO1 | 571,924,809 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CC[C@H](CCO)N[C@H]1[C@H](CN)CCC12CCC2 | 1,924,978,342 | [C][C][C@H1][Branch1][Ring2][C][C][O][N][C@H1][C@H1][Branch1][Ring1][C][N][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring2] |
Cc1nc(CN(C)CCCNC(=O)c2cn(C(C)C)nc2C)c(C)o1 | 1,265,058,543 | [C][C][=N][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][C][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
CN[C@H](CSc1cccc(Cl)c1)Cc1cc(F)cc(F)c1 | 97,907,072 | [C][N][C@H1][Branch1][=C][C][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] |
CCC(C)(C)C(=O)NCC(C)(C)CN(C)C(=O)[C@H]1CCC[C@H]1OC | 1,382,855,716 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Ring1][Branch1][O][C] |
CCOc1ccc2c(c1)CN(C(=O)[C@@H](O)c1ccccc1OC)CC2 | 1,774,189,077 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring2][Ring1][Ring1] |
CCC[C@@H](CC(C)C)C(=O)N[C@H]1CCN(Cc2ncnn2CC)[C@@H]1C | 1,368,796,985 | [C][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][O][C][C][=N][C][=N][N][Ring1][Branch1][C][C][C@@H1][Ring1][=N][C] |
O=C(CSCCOc1ccccc1)N1CCO[C@H](C(F)(F)F)C1 | 1,852,130,927 | [O][=C][Branch1][=C][C][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] |
C[C@H](CNC(=O)N[C@H](CC(F)(F)F)c1ccc(Br)cc1)c1nccs1 | 680,392,382 | [C][C@H1][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=N][C][=C][S][Ring1][Branch1] |
Cc1cnn2c(OCC(C)(C)[C@@H](C)N)ccnc12 | 2,038,427,286 | [C][C][C][=N][N][C][Branch1][#C][O][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][C][N][=C][C][=N][C][=Ring1][P][Ring1][=C] |
C[C@]1(NCc2cnn3ccccc23)CCC[C@@H]1O | 2,062,594,015 | [C][C@][Branch1][S][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][C][C@@H1][Ring1][S][O] |
CCn1ncc(C(=O)NC[C@H]2C[C@H](NCC=C(C)C)C2)c1C1CC1 | 1,264,436,656 | [C][C][N][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][=Branch2][N][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1] |
COC1CC([C@@H](C[C@@H]2CC23CCC3)NN)C1 | 1,988,373,509 | [C][O][C][C][C][Branch1][P][C@@H1][Branch1][N][C][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][N][N][C][Ring1][=C] |
COc1cc(F)cc(C(=O)CN)c1OC(C)C | 211,266,518 | [C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][N][=C][Ring1][O][O][C][Branch1][C][C][C] |
COc1nccc(N2C[C@@H]3CC[C@H]3C2)c1N | 2,245,042,511 | [C][O][C][=N][C][=C][C][Branch1][N][N][C][C@@H1][C][C][C@H1][Ring1][Ring2][C][Ring1][#Branch1][=C][Ring1][=N][N] |