smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCC[C@](C)(O)C(=O)C[C@@H]1C[C@@]12CCOC2 | 1,992,227,271 | [C][C][C][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
C#CCN1CC(OC2CCN(C(=O)[C@@H](C)OCCC=C)CC2)C1 | 1,105,695,462 | [C][#C][C][N][C][C][Branch2][Ring1][=Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][C][=C][C][C][Ring1][#C][C][Ring2][Ring1][Ring2] |
NC(=O)C[C@@H]1CN(S(=O)(=O)CC[C@H]2CCCO2)CCO1 | 625,612,398 | [N][C][=Branch1][C][=O][C][C@@H1][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][O][Ring1][S] |
C[C@@H]1CC[C@H](N)[C@H](C(=O)N[C@@H]2CCO[C@@H]2C)C1 | 156,945,883 | [C][C@@H1][C][C][C@H1][Branch1][C][N][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][Ring1][S] |
CC1(C)[C@@H](NC[C@H]2CC3(CCCC3)O2)C[C@H]1O | 2,015,477,400 | [C][C][Branch1][C][C][C@@H1][Branch1][P][N][C][C@H1][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][Branch2][C][C@H1][Ring1][#C][O] |
O=S1(=O)CC[C@H](S(=O)(=O)N2C[C@H](O)CC3(CC3)C2)C1 | 1,926,037,025 | [O][=S][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][Ring2][Ring1][C] |
Cc1csc([C@H](O)[C@H]2CC3(CC3)CN2)n1 | 1,932,248,865 | [C][C][=C][S][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1][=N][Ring1][=C] |
CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1nc(=O)[nH][nH]1 | 129,568,689 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=Branch1][C][=O][NH1][NH1][Ring1][=Branch1] |
CC(C)(F)C(=O)NC[C@H]1CCCN1C(=O)c1ccc(C(C)(C)C)cn1 | 1,398,153,413 | [C][C][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][#Branch2] |
Cn1nc([C@H](NN)c2cc(F)cc(Br)c2F)c(Br)c1Cl | 2,288,360,654 | [C][N][N][=C][Branch2][Ring1][Branch1][C@H1][Branch1][Ring1][N][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F][C][Branch1][C][Br][=C][Ring2][Ring1][C][Cl] |
CCc1ccc(C[C@@H](O)C[C@@H]2CCN2)cc1 | 1,979,106,322 | [C][C][C][=C][C][=C][Branch1][=N][C][C@@H1][Branch1][C][O][C][C@@H1][C][C][N][Ring1][Ring2][C][=C][Ring1][=C] |
CC(=O)N1CCCCC[C@@H]1CNC(=O)[C@@]1(c2ccccc2)CCCO1 | 1,443,175,940 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring1][O] |
CC[C@@H](C)[C@H](C(=O)N(C)CCNCc1nc(C)no1)c1ccccc1 | 1,714,790,247 | [C][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
NCCn1cc(-c2ccc3c(n2)CCCC3)nn1 | 2,263,231,354 | [N][C][C][N][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][=N][Ring1][#C] |
CN[C@H](C)c1ccc(N(C)C2CS(=O)(=O)C2)c(Cl)c1 | 2,095,904,341 | [C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][P][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C] |
CN(C[C@H]1CC=CCC1)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@](C)(O)C1CC1 | 1,554,214,913 | [C][N][Branch1][#Branch2][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][N][Ring1][#C][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1] |
Cc1noc([C@H](C)/N=C(/O)N2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)n1 | 329,119,731 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][/N][=C][Branch1][C][/O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][=N][Ring2][Ring1][=Branch1] |
CCOCC(=O)N1CC=C(CNC(=O)[C@H]2CCCC[C@@H]2C2CC2)CC1 | 1,739,171,051 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring1] |
C[C@H](CONC(=O)[C@H]1CCCCC1(F)F)NC(=O)OC(C)(C)C | 496,815,461 | [C][C@H1][Branch2][Ring1][Ring2][C][O][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](CNC(=O)COC(C)(C)C)NC(=O)c1cscc1C(F)F | 1,377,649,736 | [C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][Branch1][C][F][F] |
COC1(CNC[C@]2(C)CCC(F)(F)C2)CNC1 | 1,917,743,075 | [C][O][C][Branch2][Ring1][Ring2][C][N][C][C@][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][C][N][C][Ring1][#C] |
C[C@H]1C[C@@H](C(=O)N(C)CC2CC3(CCC3)C2)N1 | 1,912,851,077 | [C][C@H1][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][N][Ring1][S] |
O=C(NCC(=O)N1CCNC[C@@H]1c1cccnc1)[C@H]1CCCN1 | 647,028,531 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][N][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1] |
Cc1ccc(N(C)C(=O)c2cc(C)c(Br)s2)c(C)c1 | 94,432,614 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][S][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] |
CC(C)(C)OC(=O)NC[C@@H](CC(=O)CC[C@@H]1COCCO1)C1CC1 | 1,916,759,460 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][C][C][=Branch1][C][=O][C][C][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C[C@H](N)[C@H](O)CNC1C[C@@H]2CCCCC[C@H]2C1 | 2,007,885,534 | [C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][N][C][C][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
CS(=O)(=O)CCCC(=O)C1(N)CCCCC1 | 167,878,010 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][Branch1][C][N][C][C][C][C][C][Ring1][#Branch1] |
Oc1ncncc1-c1nnc(N2CCCC3(CC2)CC3)n1CC1CC1 | 1,646,951,021 | [O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][S][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][Ring1][Branch1][N][Ring1][=C][C][C][C][C][Ring1][Ring1] |
C[C@H]1NCC[C@]1(O)C[C@H]1C[C@@H]1C1CCOCC1 | 2,214,486,048 | [C][C@H1][N][C][C][C@][Ring1][Branch1][Branch1][C][O][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1] |
C[C@H](CN(C)C(=O)c1cn(C)c(=O)nc1O)NC(=O)C(F)F | 1,425,083,183 | [C][C@H1][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][O][N][C][=Branch1][C][=O][C][Branch1][C][F][F] |
CCn1ncc(Br)c1CN1C[C@H](O)C[C@@H]2CCCC[C@@H]21 | 2,208,694,478 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][O] |
CC1(C)CC[C@@H]1CN1CC[C@H](O)[C@H](CO)C1 | 2,243,142,362 | [C][C][Branch1][C][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2] |
Cc1c(C(=O)N[C@H](C)C2CCCC2)nnn1C | 265,869,927 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][N][=N][N][Ring1][#C][C] |
CCNC(=O)N1CC[C@H](NC(=O)NCC[S@](=O)CC)C1 | 760,859,442 | [C][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][S@][=Branch1][C][=O][C][C][C][Ring1][#C] |
CN(CCCn1cccn1)[C@](C)(CN)C(F)F | 2,009,027,463 | [C][N][Branch1][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C@][Branch1][C][C][Branch1][Ring1][C][N][C][Branch1][C][F][F] |
CC(C)(CNC(=O)NCC[C@@H]1CC1(Cl)Cl)CN1CCCC1 | 856,888,508 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][N][C][C][C][C][Ring1][Branch1] |
CN(CCOCc1ccccc1)C(=O)C(=O)Nc1ccc(CC(=O)N2CCOCC2)cc1 | 465,354,661 | [C][N][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] |
CCc1ccc(C(=O)N(C)[C@H](C)CNC(=O)CO[C@@H](C)CC)cc1 | 1,369,820,184 | [C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C@@H1][Branch1][C][C][C][C][C][=C][Ring2][Ring1][=Branch1] |
C[C@@H]1[C@H](NC(=O)NCCC#N)CCCN1C(=O)OC(C)(C)C | 787,351,434 | [C][C@@H1][C@H1][Branch1][O][N][C][=Branch1][C][=O][N][C][C][C][#N][C][C][C][N][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc(Br)c(C(=O)N[C@@H]2CCC[C@@H](O)[C@H]2O)cc1NC(=O)OC(C)(C)C | 2,232,555,892 | [C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1ccccc1SCC(=O)NNC(=O)NC1CCC(C(C)C)CC1 | 761,741,465 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2] |
F[C@H]1C[C@H](CN[C@H]2CNC23CCCCC3)C1 | 1,989,561,601 | [F][C@H1][C][C@H1][Branch1][S][C][N][C@H1][C][N][C][Ring1][Ring2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C] |
CCC[C@]1(C(=O)N[C@H]2CCCN(Cc3ccccc3)CC2)CCNC1 | 2,042,393,979 | [C][C][C][C@][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][N][C][Ring2][Ring1][=Branch1] |
O=C(C=C1CCC1)NC[C@@H](NC(=O)CC[C@@H]1CCOC1)C1CCCC1 | 1,705,371,820 | [O][=C][Branch1][Branch2][C][=C][C][C][C][Ring1][Ring2][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
CC[C@H](C)N1CC(NCc2cc(Br)c(O)c(OC)c2)C1 | 2,169,304,445 | [C][C][C@H1][Branch1][C][C][N][C][C][Branch2][Ring1][Branch1][N][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][S] |
CCN(CCCNC(=O)C[C@H]1CCCO1)C(=O)[C@@]1(C)CC=CCC1 | 1,294,400,413 | [C][C][N][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][=C][C][C][Ring1][#Branch1] |
Cc1cncc(C(=O)[C@@H](O)[C@@H](C)C2CC2)n1 | 1,985,849,439 | [C][C][=C][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][=N][Ring1][#C] |
Cc1cnc(C(=O)N2CCC[C@@H](C)[C@@H]2CNC(=O)C(N)=O)cn1 | 1,285,285,137 | [C][C][=C][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][=N][Ring2][Ring1][=Branch1] |
C[C@H]1Cc2cc(S(=O)(=O)NC(=O)[C@H](C)Cn3ncc4ccccc43)cc(Cl)c2O1 | 793,155,592 | [C][C@H1][C][C][=C][C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2][O][Ring2][Ring1][N] |
CC(C)C[C@H](CNC(=O)C(N)=O)NC(=O)CN(C)C1CCC1 | 1,297,841,695 | [C][C][Branch1][C][C][C][C@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
CC(C)C(CNC(=O)C(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1)C(C)C | 1,261,193,412 | [C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][Ring2][Ring1][C][C][Branch1][C][C][C] |
C[C@H](O)CN(C)NC(=O)[C@@H](C)O | 910,153,502 | [C][C@H1][Branch1][C][O][C][N][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O] |
COc1ccccc1NC(=O)c1ccc(NC(=O)C(=O)N(C)CCN2CCCC2=O)cc1 | 527,137,546 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][Branch1] |
CCNC(=O)[C@]1(c2ccccc2)C[C@H]1CN | 26,964,706 | [C][C][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][N] |
C[C@H](CN[C@](C)(C(=O)O)[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1)NC(=O)OC(C)(C)C | 1,904,296,006 | [C][C@H1][Branch2][Ring2][Branch1][C][N][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCCNC1CCC(CN(Cc2ccccc2)C2CCCC2)CC1 | 2,002,475,162 | [C][C][C][N][C][C][C][C][Branch2][Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] |
CC(C)c1cc(Br)cc(N2C[C@@H]3CN[C@H](CO)[C@H]3C2)c1 | 2,280,724,965 | [C][C][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][P][N][C][C@@H1][C][N][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][=C][Ring1][P] |
Cc1ccc(-n2cnc3c2CCN(C(=O)[C@@H]2OCC(=O)N(C)[C@H]2c2cnn(C)c2)C3)cc1 | 473,234,520 | [C][C][=C][C][=C][Branch2][Ring2][=C][N][C][=N][C][=C][Ring1][Branch1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][Branch2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] |
CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H]1COC[C@@H]1N | 2,297,092,702 | [C][O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][N][C@H1][C][O][C][C@@H1][Ring1][Branch1][N] |
COc1cnccc1[C@H](C)NC(=O)c1cc(F)c(F)c(O)c1F | 189,614,663 | [C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][O][=C][Ring1][=Branch2][F] |
N#Cc1cc(CN2C[C@H]3C[C@H]2[C@H]3NC(=O)C(F)F)ccc1F | 1,037,264,460 | [N][#C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Ring1][F] |
CC(C)[C@@H](C)CC(=O)N[C@H](C)CN(C)C(=O)c1cnn(C(C)C)c1 | 1,412,608,189 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2] |
CN(C(=O)[C@@]1(C)CCNC1)[C@]1(C)CC1(C)C | 2,245,033,023 | [C][N][Branch1][#C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][C@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
COc1cc(CONC(=O)c2cccc(C(F)(F)F)c2)ccn1 | 762,464,107 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Branch1] |
Cc1cc(Cn2c(N3CC[C@@H](CC(C)C)C3)nnc2C(C)(C)O)no1 | 1,773,587,519 | [C][C][=C][C][Branch2][Ring2][C][C][N][C][Branch1][S][N][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=N][N][=C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][O][=N][O][Ring2][Ring1][Branch2] |
C[C@@H]1C[C@@H](NC(=O)[C@@H]2CCOCC[C@H]2N)CCS1(=O)=O | 2,355,602,321 | [C][C@@H1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][C][C@H1][Ring1][#Branch1][N][C][C][S][Ring1][P][=Branch1][C][=O][=O] |
CCC[C@H](C)N(C)C1(C(=O)O)CC2(CN(C(=O)OC(C)(C)C)C2)C1 | 2,305,444,096 | [C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring1][P] |
Cc1ccc(CCC(=O)NC[C@H]2CCN(C(=O)C3=NNC(=O)C3)[C@H]2c2cccnc2)c(C)n1 | 1,813,292,950 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=N][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][S] |
CC(C)[C@@H]1COCCN1C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1N | 2,217,161,807 | [C][C][Branch1][C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][Ring1][N] |
CCN1CCN(c2cccc(NC(=O)NC[C@H]3CCN(c4cccc(OC)c4)C3)c2)CC1 | 473,817,012 | [C][C][N][C][C][N][Branch2][Ring2][=Branch2][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][=N][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][=C] |
COc1ccc(/C=C2/C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C(=S)N2C)cc1 | 3,419,108 | [C][O][C][=C][C][=C][Branch2][Ring2][N][/C][=C][/C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=Branch1][C][=S][N][Ring2][Ring1][Branch1][C][C][=C][Ring2][Ring1][=N] |
c1cn2c(n1)CC[C@H]2CN1CC[C@@]2(CCOC2)C1 | 2,326,910,689 | [C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C][N][C][C][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2] |
C/C=C(/C)C(=O)N[C@H](CNCc1c(C)nnn1CC)C1CCCCC1 | 1,319,652,740 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][N][C][C][=C][Branch1][C][C][N][=N][N][Ring1][=Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
CCn1cc(CN2CC[C@@H]2CN(C)C(=O)CC2(C)CCCCC2)nn1 | 1,368,394,433 | [C][C][N][C][=C][Branch2][Ring1][=N][C][N][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][N][=N][Ring2][Ring1][#Branch1] |
CC(C)Cc1ccc([C@H](NC(=O)C(=O)Nc2cc(F)ccc2F)c2cccs2)cc1 | 61,966,686 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring2][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2] |
OC1C[C@@H]2C[C@H](C1)CN(Cc1cnsn1)C2 | 1,901,051,846 | [O][C][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][C][=N][S][N][=Ring1][Branch1][C][Ring1][=N] |
CCCCNC(=O)[C@@H]1CC[C@H](C)N(c2nnc([C@@H]3CCOC3)n2Cc2ncccc2C)C1 | 1,709,651,236 | [C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2] |
C=CCCC(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3=NN(c4ccccc4)C(=O)C3)C2)C1 | 1,829,781,691 | [C][=C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring2][Branch1][C][O][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][#Branch2... |
CC[C@@H](NC(=O)C(=O)Nc1ccc2nc(C)oc2c1)[C@@H]1CCCCO1 | 654,944,649 | [C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
COc1ccc(NN)nc1NC[C@@H]1CCS(=O)(=O)N1C | 2,176,184,104 | [C][O][C][=C][C][=C][Branch1][Ring1][N][N][N][=C][Ring1][Branch2][N][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C] |
CCn1cc(N)c(N(C)Cc2ccsn2)n1 | 2,212,423,552 | [C][C][N][C][=C][Branch1][C][N][C][Branch1][=N][N][Branch1][C][C][C][C][C][=C][S][N][=Ring1][Branch1][=N][Ring1][=C] |
C=CCNC(=O)NC(=O)[C@H](C)N1CCCN(C(=O)C2(C)CC2)CC1 | 1,195,908,249 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][=N] |
C=CCONC(=O)C(=O)Nc1cc(-c2ccco2)nn1C(C)C | 835,969,357 | [C][=C][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][Branch1][C][C][C] |
CC[C@H](F)CN[C@H]1C[C@@H](CNC(=O)c2cn(C)nc2C2CCC2)C1 | 1,436,352,307 | [C][C][C@H1][Branch1][C][F][C][N][C@H1][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][C] |
Cn1cc2c(n1)CCC[C@@H]2C(=O)[C@H](C#N)C(=O)NC1CCCC1 | 798,816,059 | [C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] |
O[C@@H]1[C@@H](OCCOC2CC2)COCC12CCC2 | 1,945,563,884 | [O][C@@H1][C@@H1][Branch1][#Branch2][O][C][C][O][C][C][C][Ring1][Ring1][C][O][C][C][Ring1][=N][C][C][C][Ring1][Ring2] |
CC(C)CCCCC(=O)N[C@H]1CCC[C@@H](NCc2cnn(C)n2)C1 | 1,491,889,932 | [C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=N][N][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][=C] |
C=CC[C@@H]1CCCN(CC(=O)N[C@H](CC(C)C)C(=O)OC)C1 | 595,659,524 | [C][=C][C][C@@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1] |
CC(C)Cn1ncnc1CS(=O)(=O)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 | 485,219,447 | [C][C][Branch1][C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][O][Ring1][#C] |
O=C(C[C@@H]1[C@@H]2COC[C@@H]21)[C@@H]1CCC[C@@H]2NCC[C@@H]21 | 2,068,629,503 | [O][=C][Branch1][N][C][C@@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C@@H1][C][C][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2] |
Cc1c(C(=O)N2CC[C@H](CCBr)C2)cnn1C1CC1 | 2,228,407,636 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Ring2][C][C][Br][C][Ring1][Branch2][C][=N][N][Ring1][#C][C][C][C][Ring1][Ring1] |
CCn1ncc(Br)c1CN[C@@H]1CNC2(CCCCC2)C1 | 2,155,243,526 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][N][C@@H1][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] |
CC[C@@H](CNC(=O)c1cc2ccc(C)cc2[nH]1)NCc1ccn(C)n1 | 1,495,036,797 | [C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
CC(C)CO[C@H](C)CN1C[C@H](C)O[C@H](CO)C1 | 2,001,089,214 | [C][C][Branch1][C][C][C][O][C@H1][Branch1][C][C][C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2] |
CCN[C@@H](CC12COCC(C1)C2)[C@H](CC)CN | 2,215,153,980 | [C][C][N][C@@H1][Branch1][#C][C][C][C][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1][C@H1][Branch1][Ring1][C][C][C][N] |
Cn1cnc(C[C@@]2(C(=O)O)CCCC23CC3)n1 | 2,020,876,347 | [C][N][C][=N][C][Branch2][Ring1][Ring2][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][C][Ring1][Ring1][=N][Ring1][S] |
CCCn1c(CCC(=O)Nc2cc(C(=O)OCC)[nH]n2)nc2cc(S(N)(=O)=O)ccc21 | 541,903,437 | [C][C][C][N][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][NH1][N][=Ring1][#Branch2][=N][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][N] |
C[C@@H]1CC[C@H](C(=O)[C@H]2C[C@@H]3C[C@@H](NC(=O)OC(C)(C)C)[C@@H]3C2)C[C@H]1C | 2,311,797,492 | [C][C@@H1][C][C][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][C@H1][C][C@@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][N][C][Ring1][#C][C][C@H1][Ring2][Ring1][#Branch1][C] |
C[C@@H](N)COCc1nc2ccccc2n1C | 1,982,042,306 | [C][C@@H1][Branch1][C][N][C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] |
CN1CCOC[C@@H]1[C@@H](N)C[C@H]1CCCN(S(C)(=O)=O)C1 | 700,109,522 | [C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][N][C][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] |