smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O[C@H]1CCCCN(c2ccn(C(F)F)n2)C1 | 1,903,314,555 | [O][C@H1][C][C][C][C][N][Branch1][#C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2][C][Ring1][#C] |
CC[C@H](Cl)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)[C@@H]2[C@@H]3C=CS[C@@H]23)[nH]n1 | 1,820,862,211 | [C][C][C@H1][Branch1][C][Cl][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][S][C@@H1][Ring1][=Branch1][Ring1][Branch1][NH1][N][=Ring2][Ring1][Ring1] |
Cc1nc(C(C)C)sc1[C@@H](C)N(C)C(=O)NCc1cc(Br)ccc1F | 555,625,131 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] |
CC[C@](C)(N)CN1CCC(C)(F)CC1 | 1,932,133,212 | [C][C][C@][Branch1][C][C][Branch1][C][N][C][N][C][C][C][Branch1][C][C][Branch1][C][F][C][C][Ring1][Branch2] |
CC(C)n1ncc(Br)c1C(=O)[C@]1(O)CC[C@H](CNC(=O)OC(C)(C)C)C1 | 1,919,128,803 | [C][C][Branch1][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
Cc1ccc(NC(=O)c2cc(C3CC3)nc3onc(CC(C)(C)C)c23)c(Br)n1 | 771,452,209 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][O][N][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P][=Ring1][#Branch2][C][Branch1][C][Br][=N][Ring2][Ring1][O] |
O=C(CCc1ccoc1)N1CCOC[C@]2(C1)CN(C(=O)CSc1ncccn1)CCO2 | 1,836,115,359 | [O][=C][Branch1][#Branch2][C][C][C][C][=C][O][C][=Ring1][Branch1][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][O][Ring1][P] |
Cc1cnsc1[C@H](NN)[C@H]1CCCOC1 | 1,960,785,449 | [C][C][C][=N][S][C][=Ring1][Branch1][C@H1][Branch1][Ring1][N][N][C@H1][C][C][C][O][C][Ring1][=Branch1] |
CCOCC(C)(C)CNC(=O)Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 | 685,075,537 | [C][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] |
C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)Cn1cncn1)C2 | 1,801,174,072 | [C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring2][Ring1][C] |
CCc1cn[nH]c(=N[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 | 1,947,759,516 | [C][C][C][C][=N][NH1][C][=Branch2][Ring1][C][=N][C@@H1][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][Ring1][Branch2][C][=Ring1][#C] |
O=C(NC1CC(Cl)(Cl)C1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 | 1,178,870,042 | [O][=C][Branch1][=C][N][C][C][C][Branch1][C][Cl][Branch1][C][Cl][C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] |
CCOC(=O)/C=C/C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)COc3ccccc3C)C[C@@H]21 | 1,786,373,233 | [C][C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2] |
COCCN(CC(=O)CC[C@@H]1CCO[C@H]1C)C(=O)OC(C)(C)C | 1,991,192,378 | [C][O][C][C][N][Branch1][S][C][C][=Branch1][C][=O][C][C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(Cc1ccc(O)cn1)Nc1nc2c(s1)C[C@@H](NC(=O)c1nccc3nc[nH]c13)CC2 | 1,827,050,073 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=N][Ring1][#Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][Ring1] |
CC[C@H]1C[C@H](NCC2CC(n3cncn3)C2)CN1Cc1ccccc1 | 2,065,233,569 | [C][C][C@H1][C][C@H1][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][=Branch2][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](O)CN(c1ccnc(O)c1)C1CC1 | 1,979,662,228 | [C][C][C@H1][Branch1][C][O][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
Cc1ccnc(CN2C[C@H]3CC=C[C@H]2C3)n1 | 1,974,393,052 | [C][C][=C][C][=N][C][Branch1][=C][C][N][C][C@H1][C][C][=C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1][=N][Ring1][#C] |
C[C@@H](CN)CNC(=O)[C@@](C)(F)C(C)(C)F | 1,961,071,917 | [C][C@@H1][Branch1][Ring1][C][N][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][F][C][Branch1][C][C][Branch1][C][C][F] |
O=C(NCCCF)c1cc(Br)c(C(=O)NCCCF)cc1Br | 531,757,451 | [O][=C][Branch1][=Branch1][N][C][C][C][F][C][=C][C][Branch1][C][Br][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][F][C][=C][Ring1][=C][Br] |
NCC1(N2CC3(CN(Cc4ccccc4)C3)C2)C[C@@H]2CC=CC[C@H]2C1 | 2,042,343,549 | [N][C][C][Branch2][Ring1][=Branch2][N][C][C][Branch1][P][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][Ring1][=C][C][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] |
CC[C@@H](C)NCc1cc(CN(C)CC2(Br)CC2)on1 | 2,230,261,334 | [C][C][C@@H1][Branch1][C][C][N][C][C][C][=C][Branch1][#C][C][N][Branch1][C][C][C][C][Branch1][C][Br][C][C][Ring1][Ring2][O][N][=Ring1][=N] |
CO[C@H](C(=O)NC[C@@H](C)N(C)C(=O)C(C)(C)C)C1CCCCC1 | 1,426,714,066 | [C][O][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
O=C(N[C@H]1C[C@@H](NCCOc2ccccc2Cl)C1)c1ccco1 | 1,480,187,079 | [O][=C][Branch2][Ring1][#Branch1][N][C@H1][C][C@@H1][Branch1][=C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][#C][C][=C][C][=C][O][Ring1][Branch1] |
CC(=O)c1ccc(C(=O)NCc2nc(CN(C)C)cs2)cc1C | 927,761,900 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C] |
Cc1ccc(C(=O)N2CCN(c3nnc(CC(C)C)n3CC[C@H]3CCOC3)CC2)cc1 | 1,751,441,292 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] |
Cc1nc[nH]c1CCNC(=O)c1cc(Br)cn1C1CC1 | 2,145,843,918 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CCOC(=O)N1CCC(NC(=O)CCCNC(=O)N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@H]4OC)CC1 | 806,446,388 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Branch2][C@H1][Ring1][Branch1][O][C][C][C][Ring2][Ring1][#Branch2] |
NC[C@H]1CC(=O)N([C@@H]2CCCCC23CC3)C1 | 1,981,836,420 | [N][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][Ring1][C][Ring1][=C] |
CN[C@H](c1nccc(C)n1)[C@]12C[C@H](CO1)C2 | 1,994,617,794 | [C][N][C@H1][Branch1][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C@][C][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1] |
CN(C(=O)NC1CCC1)c1ccc2nccn2n1 | 2,326,729,981 | [C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][N][=Ring1][=Branch2] |
CCC(=O)N1C[C@@H](COC(=O)CC2CCC(F)(F)CC2)CC1=O | 1,857,277,870 | [C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][C][Ring2][Ring1][C][=O] |
CN(C)c1ncc(C(=O)Nc2cc([C@H]3CCCCN3C(=O)CCN3CCOCC3)[nH]n2)o1 | 1,816,328,256 | [C][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][#Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Branch1][O][Ring2][Ring1][=N] |
CCN(C(=O)c1ccnn1C)[C@H]1CCN(CCCCC(F)(F)F)C1 | 1,732,181,196 | [C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C@H1][C][C][N][Branch1][=N][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N] |
CN(Cc1ccc(C#N)cc1)[C@@H]1CCN(C(=O)c2cn[nH]c2)C1 | 971,135,323 | [C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][N] |
Cc1cnn(CCC(=O)NC/C=C\CNC(=O)c2cnn[nH]2)c1 | 1,298,443,803 | [C][C][C][=N][N][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][=Ring2][Ring1][=Branch1] |
Cc1[nH]ccc1C(=O)N(C)C[C@H](C)NC(=O)c1coc(C(F)F)c1 | 1,443,756,691 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][Branch2] |
CCc1ncc(CN[C@H]2[C@H]3CCC[C@H]32)[nH]1 | 1,930,496,027 | [C][C][C][=N][C][=C][Branch1][=N][C][N][C@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][NH1][Ring1][=N] |
CON(CCN1CCCC1)C1CCCC1 | 1,960,127,561 | [C][O][N][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
CN(O)C[C@@H](O)c1ccc2c(c1)OCCCO2 | 2,252,750,890 | [C][N][Branch1][C][O][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] |
Fc1ccc(C2CCN(c3nnc([C@H]4COCCO4)n3C[C@H]3CCOC3)CC2)cc1F | 670,349,343 | [F][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][=Branch2][C@H1][C][O][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][F] |
Clc1cc(Cl)cc([C@H]2C[C@@H]2c2nc(-c3cscn3)no2)c1 | 432,685,913 | [Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][=Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] |
CC(C)n1nncc1[C@]1(N)CCC[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 | 2,037,198,370 | [C][C][Branch1][C][C][N][N][=N][C][=C][Ring1][Branch1][C@][Branch1][C][N][C][C][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][Ring1][P] |
C[C@H](NC(=O)c1cnn(C)c1C(F)(F)F)[C@@H](C)NCCC(C)(C)C | 1,422,326,843 | [C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][C][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)[C@@H](C)C(=O)N[C@@]1(C)CCN(C(=O)c2ccn3ccccc23)C1 | 1,394,340,529 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][Ring1][P] |
CCC[C@@H](C)C(=O)NC/C=C\CNC(=O)c1sc2nccn2c1C | 1,583,156,397 | [C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C] |
Cc1cccc(-c2nnc(N3CCN(CC(C)C)C(=O)[C@H]3C)n2C[C@H]2CCCS2)n1 | 1,707,601,123 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring1][O][C][N][Ring1][P][C][C@H1][C][C][C][S][Ring1][Branch1][=N][Ring2][Ring1][=N] |
COc1cc(OC)cc(N2CC[C@H](CNC(=O)N3C[C@H](C)[C@@H]3C)C2)c1 | 458,528,318 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@@H1][Ring1][Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] |
Cc1ccc(F)cc1C(=O)NCC[C@@H](NC(=O)c1cocn1)C(C)C | 1,370,371,647 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][Branch1][C][C][C] |
OCc1cccc(-c2cccn3nncc23)c1 | 2,013,309,795 | [O][C][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][N][N][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring1][#C] |
N[C@H](CCN[C@@H]1CCC(F)(F)C1)C1CC1 | 309,081,816 | [N][C@H1][Branch1][P][C][C][N][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
Cc1noc(C)c1C(=O)NCCCN(C)C(=O)[C@H]1CCCC1(C)C | 1,758,332,964 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H]1CCN1C(=O)Cc1[nH]cnc1C | 950,215,748 | [C][=C][Branch1][C][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][NH1][C][=N][C][=Ring1][Branch1][C] |
C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NS(=O)(=O)C[C@H]2CCCOC2)c1 | 803,006,398 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] |
CO[C@H]1CC[C@H](C2(CN)CC3(CCOC3)C2)C1 | 2,013,973,121 | [C][O][C@H1][C][C][C@H1][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][N][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C][Ring1][#C] |
Cc1ccc2ccc(C(=O)C3CC(N)C3)nc2n1 | 2,219,427,144 | [C][C][=C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][C][C][Branch1][C][N][C][Ring1][Branch1][=N][C][Ring1][=N][=N][Ring1][P] |
CN(C)[C@@H]1COC[C@H]1NCC(F)=C1CCC1 | 1,897,746,686 | [C][N][Branch1][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][C][C][Branch1][C][F][=C][C][C][C][Ring1][Ring2] |
Cc1cc(Cl)ncc1-n1cc(CBr)c(C2CNC2)n1 | 2,070,780,429 | [C][C][=C][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][C][=C][Branch1][Ring1][C][Br][C][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][=N][Ring1][O] |
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C(=O)Nc1c(C)cccc1C)C2 | 1,779,337,810 | [C][=C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1] |
COc1c(C(=O)N2CCC(C)(NC(=O)[C@H](C)C#N)CC2)cnn1C | 1,073,177,538 | [C][O][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][C][Ring1][=C][C][=N][N][Ring2][Ring1][Branch1][C] |
CCC[C@@H](OC)C(=O)N[C@H]1CCN(C(=O)c2cccn2C(C)C)[C@@H]1C | 1,520,947,942 | [C][C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C@@H1][Ring1][#C][C] |
CC1CN(C(=O)CCc2cccnc2)C1 | 558,717,895 | [C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C] |
CC[C@](C)(N)CN[C@H]1CC(C)(C)[C@@H]1OC | 1,960,683,668 | [C][C][C@][Branch1][C][C][Branch1][C][N][C][N][C@H1][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch1][O][C] |
C[C@@H]1CC[C@H](CC[C@H]2COCC[C@@H]2O)O1 | 1,958,910,404 | [C][C@@H1][C][C][C@H1][Branch1][N][C][C][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][O][O][Ring1][=C] |
CC[C@@H]1CN(C)CCN1C(=O)C(=O)Nc1ccc(Br)cc1S(C)(=O)=O | 551,906,522 | [C][C][C@@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
CN=c1cc(N[C@@H]2CC[C@@H]3C[C@H]2CO3)cc[nH]1 | 2,298,286,573 | [C][N][=C][C][=C][Branch1][=C][N][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1][C][=C][NH1][Ring1][#C] |
C[C@@H](C#N)C(=O)NC1(CNC(=O)c2cccc(N(C)C)c2)CC1 | 1,506,203,909 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][S] |
C[C@H]1C[C@](N)(c2ccc[nH]2)CN1C1CC1 | 1,933,741,228 | [C][C@H1][C][C@][Branch1][C][N][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][C][N][Ring1][O][C][C][C][Ring1][Ring1] |
C[C@@H]1CCCN1CCN(C)C1(CCN)CCC1 | 2,025,500,007 | [C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][N][Branch1][C][C][C][Branch1][Ring2][C][C][N][C][C][C][Ring1][#Branch1] |
CC(C)c1nnc(CN2CC[C@@H]2CNC(=O)[C@@H](C)c2cccs2)o1 | 1,380,009,536 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][O][Ring2][Ring1][Branch1] |
CCCC(=O)NCC(=O)N(C)CCCN(C)c1cnc(C#N)cn1 | 1,112,039,292 | [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
COC(=O)Cc1occ(C)c1C(=O)Nc1ccc(C)c(OCc2cccc(Cl)c2)c1 | 565,395,802 | [C][O][C][=Branch1][C][=O][C][C][O][C][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][S] |
C[C@H]1Cc2ccccc2[C@@H]1NC(=O)NCc1nnc2n1CCCCC2 | 111,446,495 | [C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] |
Cc1nc(N2C[C@@H](O)[C@H](CNC(=O)C(=O)C(C)(C)C)C2)ccc1C#N | 1,112,705,842 | [C][C][=N][C][Branch2][Ring1][S][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][C][#N] |
CN[C@@H](C1C[C@@H](OC)[C@H](OC)C1)[C@]1(O)CCS(=O)(=O)C1 | 2,356,275,902 | [C][N][C@@H1][Branch1][S][C][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2] |
OCC1(COC[C@@H](F)C2CNC2)CCCCC1 | 2,001,920,970 | [O][C][C][Branch1][=C][C][O][C][C@@H1][Branch1][C][F][C][C][N][C][Ring1][Ring2][C][C][C][C][C][Ring1][#C] |
C=CCCN1C[C@H]2C(NC(=O)c3coc(S(N)(=O)=O)c3)[C@@H]2C1 | 960,620,160 | [C][=C][C][C][N][C][C@H1][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=Branch2][C@@H1][Ring1][#C][C][Ring2][Ring1][C] |
CN(CCNC(=O)c1ccc(F)cn1)C(=O)[C@]1(C)CNC(=O)C1 | 1,429,220,790 | [C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] |
Cc1cc(C(=O)N2CCC[C@H](C)C2)ccc1NC(=O)CCn1c(C2CC2)nc2ccccc21 | 537,642,091 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] |
C#CCO[C@@H](C)C(=O)NC[C@@H]1COCCN1C(=O)CC(C)(F)F | 1,061,586,481 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][F][F] |
C[C@H](O)CCN1CCC[C@H](N(CC(F)F)C(=O)OC(C)(C)C)C1 | 1,966,429,904 | [C][C@H1][Branch1][C][O][C][C][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C] |
O[C@H](CO[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2)c1ccco1 | 2,050,521,316 | [O][C@H1][Branch2][Ring1][C][C][O][C@@H1][C@H1][C][C@@H1][C][N][C@@H1][Ring1][#Branch1][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][=C][C][=C][O][Ring1][Branch1] |
C[C@@H](F)CNc1nc(C(=O)O)ccc1N | 1,927,981,219 | [C][C@@H1][Branch1][C][F][C][N][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N] |
CCc1nc(C(C)=O)cn1[C@H]1[C@H]2CC[C@@H](C2)[C@H]1O | 2,076,516,985 | [C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][N][Ring1][Branch2][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][O] |
CN[C@@H](C)[C@@H]1CCCCN1CC1(OC)CC1 | 1,979,941,580 | [C][N][C@@H1][Branch1][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch1] |
C[C@H](c1ncccn1)N1C[C@@H](N)C(C)(C)C1 | 903,560,065 | [C][C@H1][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
COCCn1c(C2CCC2)nnc1N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 | 802,423,254 | [C][O][C][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][N][=C][Ring1][=Branch2][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][P] |
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](CCCN2S(=O)(=O)c2cc(B(O)O)cs2)C1 | 2,282,069,148 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C@H1][Branch2][Ring1][N][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][S][Ring1][Branch2][C][Ring2][Ring1][Ring2] |
C[C@H](N)C[C@H]1CCCN1C(=O)c1ccccc1O | 310,640,169 | [C][C@H1][Branch1][C][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
C=C1CC(C)(C(=O)N2CCC[C@H](CN(C)C(=O)[C@@H]3CNC(=O)N3)C2)C1 | 967,426,230 | [C][=C][C][C][Branch1][C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][Branch2] |
CCN[C@H](c1cnn(C)c1Cl)[C@@H]1CCCN1 | 1,978,578,510 | [C][C][N][C@H1][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Cl][C@@H1][C][C][C][N][Ring1][Branch1] |
O[C@@H](Cc1c(F)cccc1Br)c1cccc(Cl)c1F | 2,274,019,772 | [O][C@@H1][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] |
CC(C)(C)OC1CCN(C(=O)c2ccnn2CC(F)(F)F)CC1 | 622,433,328 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C] |
CN(CCCO)C[C@H]1CCN(C(=O)Cc2ccc(C3CCC3)cc2)C1 | 1,481,494,867 | [C][N][Branch1][Branch1][C][C][C][O][C][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C] |
N=C1NC[C@H](C2([C@@H]3CCCO3)CC2)N1C1CC1 | 2,000,444,783 | [N][=C][N][C][C@H1][Branch1][#C][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][Branch2][N][Ring1][=N][C][C][C][Ring1][Ring1] |
CCCOc1ccccc1C(=O)CNC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O | 1,471,227,565 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
CC(C)[C@@H](O)[C@@H](C)NCc1ccc2nccn2c1 | 2,320,427,422 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
CC(C)c1ncncc1C(=O)O[C@H](C)C(=O)N(C)CCC#N | 744,801,495 | [C][C][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] |
CN(C)CCC(=O)NC[C@H]1CC[C@@H](NC(=O)C#CC(C)(C)C)C1 | 1,290,212,186 | [C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
C#CCN1C[C@@H](C)[C@H](CNC(=O)[C@H]2COCCN2CC2CCC2)C1 | 1,092,855,458 | [C][#C][C][N][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][Branch1] |