smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1ncc2c(=NCC[C@H](C)CCO)[nH]ccn12 | 2,256,856,243 | [C][C][=N][C][=C][C][=Branch1][O][=N][C][C][C@H1][Branch1][C][C][C][C][O][NH1][C][=C][N][Ring1][P][Ring1][=C] |
CC(C)C[C@H](C)[C@@H](NN)[C@@H]1CCCN1C | 700,144,232 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][N][N][C@@H1][C][C][C][N][Ring1][Branch1][C] |
CCOC1CC(C(=O)N[C@H](C)CCCCNCC(=O)NCC#N)C1 | 1,170,552,694 | [C][C][O][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][N][C][C][=Branch1][C][=O][N][C][C][#N][C][Ring2][Ring1][Branch1] |
COc1ccccc1-c1nc(C2CCN(C(=O)[C@H](CCc3ccccc3)C(C)C)CC2)no1 | 506,245,177 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring2][Ring1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][=N][O][Ring2][Ring1][=Branch2] |
CC(C)[C@]1(C)NC(=O)N(CN2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)C1=O | 765,716,230 | [C][C][Branch1][C][C][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S][C][Ring2][Ring1][Branch2][=O] |
Cc1ncc(CN(C)[C@@H](C)CNC(=O)c2ccn(C3CCCC3)n2)o1 | 1,448,041,462 | [C][C][=N][C][=C][Branch2][Ring1][S][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2][O][Ring2][Ring1][Branch2] |
C#CCCNC[C@@H]1CN(C(=O)c2cnc(CC)s2)CCCO1 | 1,202,190,278 | [C][#C][C][C][N][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1][C][C][C][O][Ring1][S] |
C[C@H]1C[C@@H](Oc2c(N)cc(Cl)cc2Br)CC[C@H]1C | 85,024,360 | [C][C@H1][C][C@@H1][Branch1][P][O][C][=C][Branch1][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Br][C][C][C@H1][Ring1][S][C] |
CC(C)(C)n1cc(N2C[C@H]3CCNC[C@H]3C2)cn1 | 2,049,691,449 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][=C][N][C][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=N][Ring1][=C] |
C[C@@H]1CC(=O)N(c2cccc(CCCN)c2)C1=O | 139,633,829 | [C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][C][Branch1][Branch1][C][C][C][N][=C][Ring1][#Branch2][C][Ring1][S][=O] |
CCC(CC)[C@H](C)C(=O)NC[C@@H]1CCN1Cc1ccc(CO)cc1 | 1,420,859,463 | [C][C][C][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] |
CC[C@@H](Br)[C@@H]1CCCCN1C(=O)c1ccc(=O)n(C)c1 | 2,170,616,060 | [C][C][C@@H1][Branch1][C][Br][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2] |
CCC[C@H](OC)[C@@H](NCC(C)C)C(=O)OCC | 386,376,344 | [C][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Branch2][N][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C] |
C[C@@]1(CNCCOCCN)CCCC1(F)F | 1,980,000,468 | [C][C@@][Branch1][=Branch2][C][N][C][C][O][C][C][N][C][C][C][C][Ring1][=N][Branch1][C][F][F] |
O[C@H](C1=COCC1)[C@H]1[C@@H]2[C@@H]1CCC2(F)F | 1,961,367,264 | [O][C@H1][Branch1][Branch2][C][=C][O][C][C][Ring1][Branch1][C@H1][C@@H1][C@@H1][Ring1][Ring1][C][C][C][Ring1][Branch1][Branch1][C][F][F] |
C[C@H](NC(=O)[C@@]1(F)CCOC1)C1CCN(CC2CCCCC2)CC1 | 1,486,448,711 | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][O][C][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N] |
COCCCCC(=O)C[C@@H]1COC(C)(C)CN1 | 2,213,052,380 | [C][O][C][C][C][C][C][=Branch1][C][=O][C][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2] |
CC[C@H]1C[C@H](C(=O)O)N(CCCCCCN)C1 | 2,009,538,320 | [C][C][C@H1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][Branch2][C][C][C][C][C][C][N][C][Ring1][#C] |
CCCN[C@H](c1ccc(C)c(C)c1)[C@H](C)[C@@H](C)NC(=O)OC(C)(C)C | 406,878,850 | [C][C][C][N][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@@]1(CO)CCCN(C(=O)Nc2ccc(Oc3nncc4ccccc34)c(Cl)c2)C1 | 429,346,218 | [C][C][C@@][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][O][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C][C][Ring2][Ring1][=N] |
CC(C)CN(C[C@@H](N)[C@@H](C)F)[C@@H]1CCOC1 | 1,988,652,756 | [C][C][Branch1][C][C][C][N][Branch1][O][C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][C][F][C@@H1][C][C][O][C][Ring1][Branch1] |
Cc1ncc(CNC(=O)N[C@H]2CC[C@@H]2C)o1 | 519,525,294 | [C][C][=N][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Ring2][C][O][Ring1][#C] |
CN(C)[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCOc2ccccc21 | 108,901,114 | [C][N][Branch1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
O=C(Nc1cc([C@@H]2CCCCN2C(=O)[C@@H]2CCC[C@H]3CCCC[C@H]32)[nH]n1)C1=CCCS1 | 1,815,268,851 | [O][=C][Branch2][Ring2][#Branch1][N][C][C][=C][Branch2][Ring1][O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][NH1][N][=Ring2][Ring1][#Branch1][C][=C][C][C][S][Ring1][Branch1] |
CC[C@@H](NC(=O)c1coc(Sc2ncccn2)n1)C1CCOCC1 | 906,875,909 | [C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N][C][C][C][O][C][C][Ring1][=Branch1] |
CC(=O)Nc1cccc(NC(=O)[C@@H](OC(=O)c2cn(CC(C)C)c3ccccc23)C(C)C)c1 | 61,849,988 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][=N] |
COC(=O)[C@@H](c1cccc(Cl)c1)N1CCN(Cc2cc3c(cc2OC)OCO3)CC1 | 1,179,945,266 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][=Branch2][C][C][Ring2][Ring1][C] |
CCN(CC)C(=O)OC(C)(C)CCN | 1,930,998,082 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N] |
CCOc1ccnc(N2C[C@@H]3OCCC[C@@]3(CBr)C2)c1 | 2,238,834,574 | [C][C][O][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C@@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][Br][C][Ring1][O][=C][Ring1][P] |
Cc1nsc(N(C)CCNC(=O)[C@@H]2CCS(=O)(=O)C2)c1C#N | 1,100,227,133 | [C][C][=N][S][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][#N] |
CC[C@H](C)[C@@H](N)CCN[C@@H]1C[C@@H]1COC | 1,962,227,446 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][N][C][C][N][C@@H1][C][C@@H1][Ring1][Ring1][C][O][C] |
O=C(NC[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CC[C@](O)(C(F)F)C1 | 458,531,379 | [O][=C][Branch2][Ring1][Branch1][N][C][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][N][C][C][C@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2] |
CC1(C)CC(CO)(CN2CCC[C@H](N)CC2)C1 | 1,950,379,059 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][O][Branch1][=C][C][N][C][C][C][C@H1][Branch1][C][N][C][C][Ring1][Branch2][C][Ring1][S] |
O=C(N[C@@H]1C=CCC1)[C@@H]1C[C@H]2CNC[C@H](C2)C1 | 2,249,750,195 | [O][=C][Branch1][=Branch2][N][C@@H1][C][=C][C][C][Ring1][Branch1][C@@H1][C][C@H1][C][N][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2] |
CC(C)O[C@@H]1C[C@@H](NS(=O)(=O)c2cncc(C#N)c2)C1(C)C | 289,407,352 | [C][C][Branch1][C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][S][Branch1][C][C][C] |
CC(C)N(CCCNC(=O)Cn1ncnn1)C(=O)[C@H]1CCOC1 | 1,745,596,737 | [C][C][Branch1][C][C][N][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1] |
C[C@@H]1CC[C@H]1NC[C@@H]1N=CC(Br)=N1 | 725,556,401 | [C][C@@H1][C][C][C@H1][Ring1][Ring2][N][C][C@@H1][N][=C][C][Branch1][C][Br][=N][Ring1][=Branch1] |
CC(C)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@H]2C)CC1 | 1,541,389,527 | [C][C][Branch1][C][C][C][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring2][Ring1][O] |
CC(C)C[C@H](CNC(=O)c1ccn(C)n1)NC(=O)CC(N)=O | 1,500,450,352 | [C][C][Branch1][C][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O] |
C[C@@H]1CC[C@H]([C@@H](N)C[C@@H]2C[C@H]3CC[C@H]2O3)O1 | 1,897,061,846 | [C][C@@H1][C][C][C@H1][Branch1][P][C@@H1][Branch1][C][N][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][O][Ring1][#C] |
O=C(O)c1cc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)ccc1Cl | 587,541,160 | [O][=C][Branch1][C][O][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][=N][C@@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][Ring2][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=N][Cl] |
COC(=O)[C@H]1C[C@@H]1CNCC=C(C)C1CC1 | 1,900,242,766 | [C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][N][C][C][=C][Branch1][C][C][C][C][C][Ring1][Ring1] |
CCCN(C(=O)Cc1ccccc1OC(F)F)[C@@H](c1ccc(F)cc1)c1cccnc1 | 570,431,069 | [C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@]12CO[C@](CN3CCC[C@@H](CO)C3)(C1)C2 | 1,896,952,404 | [C][C@][C][O][C@][Branch1][=C][C][N][C][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][Branch1][Ring2][C][Ring1][=C][C][Ring1][#C] |
CC(C)[C@@]1(C)CO[C@H](c2nccn2C)N1 | 1,927,878,972 | [C][C][Branch1][C][C][C@@][Branch1][C][C][C][O][C@H1][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][N][Ring1][N] |
F[C@H](C1CC2(CC2)C1)[C@H]1CNCCOC1 | 1,934,023,530 | [F][C@H1][Branch1][=N][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C@H1][C][N][C][C][O][C][Ring1][#Branch1] |
CCC(O)(CC)CNC(=O)[C@]1(C)CCCCN1 | 133,495,641 | [C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][C][N][Ring1][#Branch1] |
CCC(C)(C)CC(=O)N1CCC[C@H]1CN(C)C(=O)Cc1ccc[nH]1 | 1,426,281,594 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] |
O=C1CC[C@H](C(=O)Nc2cc(-c3ccncc3)[nH]n2)c2ccccc21 | 376,781,146 | [O][=C][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] |
C[C@@H]1C[C@]1(C)[C@@H](C[C@H]1CC1(F)F)NN | 704,365,393 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][C][C@@H1][Branch1][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][N][N] |
C[C@H](CCO)N(C)C[C@@H](CN)c1ccccc1 | 1,916,511,764 | [C][C@H1][Branch1][Ring2][C][C][O][N][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC[C@H](CN(C)C[C@@H](C)OCC(C)C)OC | 2,001,089,809 | [C][O][C][C@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][C][Branch1][C][C][C][O][C] |
Cc1cc(C(=O)NCC[C@@H](NC(=O)c2csc(C)c2)C(C)C)n[nH]1 | 1,450,744,301 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring2][Ring1][#Branch1] |
CN(Cc1ccc([S@](C)=O)cc1)C(=O)C[C@H](O)CC(C)(C)C | 292,024,519 | [C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C] |
O=C(O)c1ccc(N2CC[C@]3(CCO3)C2)cc1 | 1,947,805,620 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][#C][N][C][C][C@][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][Ring1][Branch2][C][=C][Ring1][=C] |
Cc1cn(C)nc1[C@]1(O)CCOCC[C@@H]1C | 2,245,443,507 | [C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C][O][C][C][C@@H1][Ring1][Branch2][C] |
Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cc4ccc(F)c(C#N)c4)CCO3)C2)cc1O | 1,839,187,809 | [C][C][=C][C][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][S][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][C][O][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S][O] |
CN(CC(=O)N1CCCC1)c1cccs1 | 1,852,493,731 | [C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] |
C[C@H]1CN([C@H](CN)[C@H]2CCC[C@H]2C)CCN1C | 1,944,964,070 | [C][C@H1][C][N][Branch1][=C][C@H1][Branch1][Ring1][C][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][C][C][N][Ring1][#C][C] |
CN(CCCNC(=O)[C@@H]1CCc2ccccc2C1)C(=O)C1(CF)CC1 | 1,294,350,988 | [C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][Ring1][Branch1] |
N#Cc1cccnc1N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(F)cn1 | 1,062,477,741 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] |
Cc1ncncc1C(=O)NC[C@H](Nc1ncccc1C#N)C(C)C | 1,105,116,296 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][C][C] |
Cc1ncc(CNC[C@H]2C[C@H](NC(=O)CC(C)(C)C(F)(F)F)C2)o1 | 1,441,382,646 | [C][C][=N][C][=C][Branch2][Ring2][C][C][N][C][C@H1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C][O][Ring2][Ring1][#Branch1] |
C[C@@H](N)[C@H]1CCN1C(=O)c1ccc2c(c1)COC2 | 2,045,177,481 | [C][C@@H1][Branch1][C][N][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] |
C[C@@H]1OCC[C@@H]1C(=O)N(CCNCC1CCC1)Cc1ccccc1 | 1,271,820,038 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCc1nc(C(=O)NC2([C@@H]3CCCO3)CC2)c(Br)s1 | 1,971,554,436 | [C][C][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][Branch2][=C][Branch1][C][Br][S][Ring1][P] |
CC1(CNC(=O)c2ccc(F)s2)CCN(Cc2ccon2)CC1 | 1,484,146,987 | [C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][S][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] |
CN=c1cc[nH]cc1C(=O)N[C@H]1C[C@@H](CF)C1 | 1,999,394,941 | [C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][Ring1][C][F][C][Ring1][=Branch1] |
CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1ccccn1 | 1,847,943,265 | [C][O][C@H1][Branch1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCN(CCC#N)C(=O)CN1CCN(c2ccnc(F)c2)CC1 | 831,455,495 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=N] |
CC[C@@H]1OCC[C@@H]1CN[C@@H]1CCC12CNC2 | 1,984,536,794 | [C][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][N][C@@H1][C][C][C][Ring1][Ring2][C][N][C][Ring1][Ring2] |
C[C@@H](OC(=O)CCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc(N2CCCC2=O)cc1 | 857,270,092 | [C][C@@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] |
c1ccn2cnc(N[C@H]3CNCC34CC4)c2c1 | 2,247,189,259 | [C][C][=C][N][C][=N][C][Branch1][=N][N][C@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1][=C][Ring1][=N][C][=Ring1][P] |
CCNc1cncc(N[C@H]2COCC[C@H]2N)c1 | 2,005,713,208 | [C][C][N][C][=C][N][=C][C][Branch1][O][N][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][=C][Ring1][=C] |
COc1cccc(CCC(=O)O[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c1OC | 918,888,173 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][=C][Ring2][Ring1][N][O][C] |
CCN[C@@H]1COC[C@@H]1[C@H](O)c1cccc(O)c1 | 1,942,394,857 | [C][C][N][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
CC[C@H](CC(F)F)C(=O)N[C@@H](C)CNc1nccnc1C#N | 1,108,556,177 | [C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N] |
C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2CCCCC2)CC1 | 509,014,164 | [C][=C][C][N][C][Branch2][Ring1][Ring1][C@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N] |
Cn1ncc(C(=O)c2ccc3c(c2)CCN3)n1 | 379,847,683 | [C][N][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][=N][Ring1][S] |
C[C@@H](SCc1nc(O)c2ccccc2n1)C(=O)N[C@@H](c1ccccc1)C1CCCCC1 | 1,354,115,674 | [C][C@@H1][Branch2][Ring1][Ring2][S][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
O=C(Cc1ccc2ccccc2c1)NC[C@H]1CCN1C[C@@H]1CCOC1 | 1,483,703,762 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C@H1][C][C][N][Ring1][Ring2][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CC(C)(C)c1cnc(N(O)CC(=O)O)cn1 | 1,978,221,180 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch1][O][N][Branch1][C][O][C][C][=Branch1][C][=O][O][C][=N][Ring1][N] |
Cc1csc([C@H](C)C(=O)N2CCOC[C@H]2c2c(C)nn(C)c2C)n1 | 663,160,583 | [C][C][=C][S][C][Branch2][Ring1][#C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1] |
CC[C@](CN(C)CC1CCC1)(NC)C(=O)OC | 2,026,470,266 | [C][C][C@][Branch1][=N][C][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][Branch1][Ring1][N][C][C][=Branch1][C][=O][O][C] |
Cc1cc(C(=O)N2CC[C@@H](CNC(=O)CCn3cncn3)[C@H]2c2cccnc2)cc(O)n1 | 1,813,319,124 | [C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][C][O][=N][Ring2][Ring1][#C] |
COC[C@H](NC(=O)C(=O)N(C)[C@@H]1CCCC[C@H]1N(C)C1CCN(C)CC1)[C@@H]1CCCO1 | 554,815,640 | [C][O][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C@@H1][C][C][C][O][Ring1][Branch1] |
C[C@@]1(C(=O)N2CCC[C@H]2C[C@@]2(C)NC(=O)NC2=O)CCC(=O)N1 | 1,635,216,156 | [C][C@@][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] |
CN(CCc1ccc(F)cc1)CC(=O)N[C@@H]1CCOc2ccccc21 | 55,023,664 | [C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
Cc1cc(C)nc(-n2nc(C(=O)O[C@H]3CCN(c4cccc(Cl)c4)C3=O)cc2C)n1 | 763,792,595 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][#Branch1][N][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C@H1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N] |
O=C(NCCNC(=O)c1cc[nH]n1)C(=O)N1CC(CC2CC2)C1 | 1,347,955,247 | [O][=C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
CC(C)(C)C#CC(=O)N1CC2(C[C@@H](NC(=O)C(C)(C)C(N)=O)CO2)C1 | 1,068,907,766 | [C][C][Branch1][C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][O][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][O][Ring1][=C][C][Ring1][P] |
C=CCN1CCC[C@@H](CNC(=O)c2nccn3cc(C)nc23)C1 | 1,023,691,108 | [C][=C][C][N][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][Branch1][C][C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
COC[C@@H]1CN(c2nnc(C3CCC3)n2CCNS(=O)(=O)c2ccccc2)CCO1 | 1,770,950,294 | [C][O][C][C@@H1][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][O] |
COc1c(C)cc(C(=O)NC[C@H](C)NC(=O)[C@@H]2C[C@H]2C2CC2)cc1C | 1,389,374,395 | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1][C] |
CC(C)c1ccnc(N[C@H](C(=O)O)C2CC2)n1 | 2,215,887,489 | [C][C][Branch1][C][C][C][=C][C][=N][C][Branch1][#C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][=N][Ring1][=C] |
C[C@@]1(CCl)C=CCCN1C(=O)c1ccsc1S(C)(=O)=O | 2,279,084,279 | [C][C@@][Branch1][Ring1][C][Cl][C][=C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
CC[C@H](F)C(=O)N[C@H]1C[C@H](NC(=O)Cn2c(O)nnc2O)C1 | 1,414,977,600 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][O][C][Ring1][#C] |
CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCCOC1 | 1,438,825,890 | [C][C][C@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S][C@H1][C][C][C][O][C][Ring1][=Branch1] |
O=C(O)[C@@]1([C@H]2CCC(F)(F)C2)CCCNC1 | 1,978,351,829 | [O][=C][Branch1][C][O][C@@][Branch1][=C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][C][C][N][C][Ring1][=N] |
CC(C)c1noc([C@H](C)N2C[C@H]3[C@H](NC(=O)[C@@H](C)C(C)C)[C@H]3C2)n1 | 1,390,229,540 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#C][C@H1][Branch1][C][C][N][C][C@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C@H1][Ring1][O][C][Ring1][=C][=N][Ring2][Ring1][Branch1] |