smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cc(N2C[C@@H](O)CC3(CCC3)C2)n(C)n1 | 2,214,175,457 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][C@@H1][Branch1][C][O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring1][S] |
NC(=O)C[C@@H]1CCCN1[C@@H]1C=CCCCC1 | 2,208,700,937 | [N][C][=Branch1][C][=O][C][C@@H1][C][C][C][N][Ring1][Branch1][C@@H1][C][=C][C][C][C][C][Ring1][#Branch1] |
Cc1ccc(Sc2cc(Br)cc(F)c2CN)cc1 | 2,045,302,239 | [C][C][=C][C][=C][Branch2][Ring1][C][S][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][N][C][=C][Ring1][P] |
C[C@H](S)C(=O)NC[C@@H]1CCN(C(=O)c2ccc(N3C(=O)C=CC3=O)cc2)[C@@H]1c1cccnc1 | 1,813,044,471 | [C][C@H1][Branch1][C][S][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CN1CC[C@@H]2OCCN([S@](=N)(=O)N3CCOCC3)[C@@H]2C1 | 2,185,545,387 | [C][N][C][C][C@@H1][O][C][C][N][Branch1][S][S@][=Branch1][C][=N][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Ring1][#C][C][Ring2][Ring1][Ring1] |
CS[C@@H](C)C(=O)NCCC1(CNC(=O)C2(F)CCCCC2)CC1 | 1,384,655,387 | [C][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C] |
COc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)c(N)cc1F | 379,533,481 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][=C][Branch1][C][N][C][=C][Ring2][Ring1][Branch1][F] |
COc1ccc(C(=O)N2C[C@H]3[C@@H](C2)OCCN3C(=O)[C@H](C)C#N)cn1 | 960,874,909 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][=N][Ring2][Ring1][#Branch1] |
CCC[C@@H](N)CNC(=O)C1(C(C)(F)F)CC1 | 692,841,182 | [C][C][C][C@@H1][Branch1][C][N][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch1] |
CO[C@H](C)CC(=O)N1C[C@@H](O)[C@H](NC(=O)Cc2ccc[nH]2)C1 | 1,384,730,228 | [C][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][#C] |
COc1nccc([C@@](C)(F)[C@@H]2CCCCN2)n1 | 2,247,674,726 | [C][O][C][=N][C][=C][C][Branch1][S][C@@][Branch1][C][C][Branch1][C][F][C@@H1][C][C][C][C][N][Ring1][=Branch1][=N][Ring1][#C] |
CC(C)(C)OC(=O)N[C@@H]1CC[C@@](C)(C(=O)c2ccnc3ccnn23)C1 | 2,328,373,451 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C@@][Branch1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][Ring1][P] |
Cc1nc(C(=O)NCC[C@@H]2CN(C(=O)[C@@H](C)C(C)C)C[C@H]2C)c(C)o1 | 1,396,659,379 | [C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
C[C@H]([C@@H]1CCN1)N1[C@H](CO)C[C@H]2CCCC[C@@H]21 | 2,217,355,109 | [C][C@H1][Branch1][#Branch1][C@@H1][C][C][N][Ring1][Ring2][N][C@H1][Branch1][Ring1][C][O][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][O] |
CC1(C)C[C@@H]1COCCCC[C@@](C)(N)CO | 1,992,231,838 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][O][C][C][C][C][C@@][Branch1][C][C][Branch1][C][N][C][O] |
CO[C@H](CC(C)C)C(=O)NCCNC(=O)[C@@H]1CN(C)CCO1 | 1,720,050,335 | [C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1] |
CCCCOC[C@@H](NC)c1cn(C)cn1 | 710,002,125 | [C][C][C][C][O][C][C@@H1][Branch1][Ring1][N][C][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1] |
Cc1cnc(C(=O)N2CC[C@H](CNC(=O)COc3ccc(O)nn3)[C@@H]2c2cccnc2)cn1 | 1,812,350,648 | [C][C][=C][N][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C@@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][S] |
CCc1sc(C(=O)NCC(OC)(OC)c2ccccn2)cc1C | 1,263,874,363 | [C][C][C][S][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=Ring2][Ring1][Ring2][C] |
C[C@H]1CNC[C@@H]1CC(=O)NC1CCC(F)CC1 | 1,944,496,490 | [C][C@H1][C][N][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][F][C][C][Ring1][#Branch1] |
CCCCC[C@@H](C)C(=O)N1CCCC[C@H]1c1cc(NC(=O)C2CCC(F)(F)CC2)n[nH]1 | 1,815,021,195 | [C][C][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][=N][NH1][Ring1][S] |
CNc1cc(N(C)C[C@H]2C[C@H](C)CO2)ncn1 | 1,974,414,642 | [C][N][C][=C][C][Branch1][S][N][Branch1][C][C][C][C@H1][C][C@H1][Branch1][C][C][C][O][Ring1][=Branch1][=N][C][=N][Ring1][#C] |
O=C(O)[C@]1(Nc2ccc(Br)cc2Cl)C[C@H]2NCC[C@H]21 | 2,347,983,704 | [O][=C][Branch1][C][O][C@][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][C@H1][N][C][C][C@H1][Ring1][Branch1][Ring1][S] |
O=C1C[C@]2(CCOC2)CN1C[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2 | 2,071,174,703 | [O][=C][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][N][Ring1][=Branch2][C][C@@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
COc1ccnc(C(=O)[C@H](OC)C2CC2)c1 | 1,976,259,435 | [C][O][C][=C][C][=N][C][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][=C][Ring1][=C] |
CCOc1ncc(C)cc1NC(=O)[C@@H](C)N1CSCCSC1 | 1,417,884,111 | [C][C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][S][C][C][S][C][Ring1][#Branch1] |
CC#CCN(C)[C@@H]1CCN(C(=O)[C@H](C(C)C)N(CC)CC)C1 | 1,192,918,016 | [C][C][#C][C][N][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][C][C][Ring1][S] |
CC(C)CNC[C@@H]1C[C@@H]1c1cnccn1 | 699,885,983 | [C][C][Branch1][C][C][C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][N][=C][C][=N][Ring1][=Branch1] |
COc1cccc(CN2CC3(CC3)NC[C@@H]2C)n1 | 2,068,316,839 | [C][O][C][=C][C][=C][C][Branch1][P][C][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][N][C][C@@H1][Ring1][Branch2][C][=N][Ring1][S] |
O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)NCCNC(=O)c1ccco1 | 480,111,941 | [O][=C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] |
CCC[C@@]1(NC(=O)c2ccc(C)c(-n3c(C)cc(C=O)c3C)c2)CCOC1 | 1,636,328,571 | [C][C][C][C@@][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][Branch1][C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][C][=C][Ring1][S][C][C][O][C][Ring2][Ring1][Branch2] |
Cn1c([C@@H]2COc3ccccc3O2)nnc1N1CCN(S(=O)(=O)c2ccccc2)CC1 | 508,611,999 | [C][N][C][Branch1][#C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
C[C@@H](NC(=O)C(=O)Nc1ccc(-c2ccccc2)cc1)c1ccc(F)c(Br)c1 | 731,132,075 | [C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2] |
C[C@@H](O)C1(Nc2ncnc3ccccc23)CC1 | 664,550,585 | [C][C@@H1][Branch1][C][O][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=C] |
C=CCOc1cccnc1C(=O)N[C@@H](C)C[C@H](C)NCCOC | 1,135,895,609 | [C][=C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][C][O][C] |
C[C@H](S)C(=O)N1CCC([C@@H]2CCCCN2C(=O)c2nc3c(=O)[nH]c4ccccc4n3n2)CC1 | 1,828,327,430 | [C][C@H1][Branch1][C][S][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][=C][C][C][Ring2][Ring1][N] |
C[C@H](CCNC(=O)NC[C@@H]1OCc2ccccc21)N1CCCCC1 | 1,773,445,369 | [C][C@H1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1] |
COC[C@@H](CC(C)C)[C@@H](O)c1cnnn1C | 1,989,971,315 | [C][O][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][N][=N][N][Ring1][Branch1][C] |
C[C@H](COCC(=O)CC[C@H]1OCC[C@H]1C)NC(=O)OC(C)(C)C | 1,982,092,330 | [C][C@H1][Branch2][Ring1][C][C][O][C][C][=Branch1][C][=O][C][C][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[C@]1(CN)CN(c2ccncc2F)CC1(F)F | 2,306,835,943 | [C][C@][Branch1][Ring1][C][N][C][N][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][Branch1][C][F][F] |
CCCN(c1ccnc(Cl)c1N)C1CNC1 | 1,989,342,915 | [C][C][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][C][Ring1][Ring2] |
CC[C@@H](C)CN(C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1C[C@@H]1OCCC1(C)C | 1,305,587,054 | [C][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][N][Ring1][P][C][C@@H1][O][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
COC(=O)CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S | 40,938,626 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S][S][C][Ring2][Ring1][#Branch1][=S] |
CNC(=O)COc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1 | 729,435,110 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] |
CCC1CC(CO[C@@H]2[C@H]3CNC[C@@H]2COC3)C1 | 2,015,261,379 | [C][C][C][C][C][Branch1][S][C][O][C@@H1][C@H1][C][N][C][C@@H1][Ring1][=Branch1][C][O][C][Ring1][Branch2][C][Ring1][#C] |
COCC1CC(C[C@@H]2C[C@@H]2C)(OCC(=O)O)C1 | 2,251,870,718 | [C][O][C][C][C][C][Branch1][Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Ring1][=C] |
O=C(NCC1(NCCCF)CCCC1)c1cnc2n1CCCCC2 | 1,666,767,876 | [O][=C][Branch1][P][N][C][C][Branch1][=Branch1][N][C][C][C][F][C][C][C][C][Ring1][#Branch2][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] |
CCCC[C@](C)(F)C(=O)NC[C@@H]1CCN1Cc1nccn1C(F)F | 1,375,327,651 | [C][C][C][C][C@][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] |
OCC1[C@H]2CN(Cc3cc(C(F)F)no3)C[C@H]12 | 1,945,558,796 | [O][C][C][C@H1][C][N][Branch1][S][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][O][Ring1][Branch2][C][C@H1][Ring1][#C][Ring1][=C] |
CCC1CC(CN(C)CC2(NC)COC2)C1 | 1,981,648,052 | [C][C][C][C][C][Branch1][P][C][N][Branch1][C][C][C][C][Branch1][Ring1][N][C][C][O][C][Ring1][=Branch1][C][Ring1][=C] |
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN[C@@H](C)c2ccc(OC)c(C)c2)c1 | 1,176,000,204 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] |
Cc1cc(C)c(C(=O)NCC2(NC(=O)[C@@H]3C[C@H]3C3CC3)CCCC2)[nH]1 | 1,409,441,658 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][=C][NH1][Ring2][Ring1][Branch2] |
C[C@](O)(C(=O)NNC(=O)N1CCOCC1)c1ccc(F)cc1 | 931,114,184 | [C][C@][Branch1][C][O][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC(=O)N1CCN(C(=O)COC(=O)[C@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1 | 920,576,299 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C][Ring2][Ring1][#Branch2] |
COC(C)(C)CCNCc1ccc(O)nn1 | 391,351,562 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][N][C][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1] |
Cc1sc([C@@H](C)NC(=O)CCc2nc3ccccc3o2)nc1-c1ccc(Cl)cc1 | 479,209,854 | [C][C][S][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][C][=Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CC1=CCC[C@]1(OCC(=O)O)c1cnn(C)c1 | 2,252,002,173 | [C][C][=C][C][C][C@][Ring1][Branch1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CNS(=O)(=O)c1cc(NC(=O)C(=O)N(C)Cc2cc(OC)cc(OC)c2)ccc1C | 516,290,512 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch2][C] |
CCO[C@H](CC(=O)NC[C@@H]1CCCCN1Cc1ccon1)C(C)C | 1,419,604,963 | [C][C][O][C@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][=C][O][N][=Ring1][Branch1][C][Branch1][C][C][C] |
Cc1noc(C(=O)NC[C@@H](C)NC(=O)c2cc(Cl)cs2)c1C | 1,431,635,857 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] |
NC[C@@H](O)c1c(F)cc(F)c2ccoc12 | 258,169,644 | [N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][C][=C][O][C][Ring1][O][=Ring1][Branch1] |
Cc1cc(CN(C)S(=O)(=O)C(C)C)on1 | 1,962,659,858 | [C][C][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][O][N][=Ring1][=C] |
CC[C@@H]1C[C@@H](N[C@H]2C[C@H](n3cncn3)C2)CO1 | 1,997,423,757 | [C][C][C@@H1][C][C@@H1][Branch1][P][N][C@H1][C][C@H1][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][=Branch2][C][O][Ring1][#C] |
CO[C@@H]1CCC[C@H]1NC(=O)C[C@H]1CCN(C)C1 | 635,993,011 | [C][O][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
C[C@H](CNC(=O)/C=C/c1ccc[nH]1)NC(=O)CCCc1ccsc1 | 1,533,775,513 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][=C][S][C][=Ring1][Branch1] |
Cc1c(C(=O)N2CCOC[C@@]3(CN(C(=O)c4ccccn4)CCO3)C2)nc2ccccn12 | 1,833,984,711 | [C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][O][Ring1][=C][C][Ring2][Ring1][Ring2][N][=C][C][=C][C][=C][N][Ring2][Ring1][#C][Ring1][=Branch1] |
C[C@@H]1CCN([C@H](CN)c2ncccn2)C[C@@H](C)C1 | 2,066,956,463 | [C][C@@H1][C][C][N][Branch1][=C][C@H1][Branch1][Ring1][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][Ring1][P] |
C[C@H]1CCCN(CCC[C@@H](O)CNC2CC2)C1 | 383,746,255 | [C][C@H1][C][C][C][N][Branch1][#C][C][C][C][C@@H1][Branch1][C][O][C][N][C][C][C][Ring1][Ring1][C][Ring1][S] |
CC[C@@H](COc1cc(N)nc(SC)n1)NC | 1,994,064,285 | [C][C][C@@H1][Branch2][Ring1][C][C][O][C][=C][C][Branch1][C][N][=N][C][Branch1][Ring1][S][C][=N][Ring1][=Branch2][N][C] |
CC(C)C(=O)Nc1cc(C(=O)N2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)C2)ccn1 | 1,626,972,465 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=C][C][=N][Ring2][Ring1][Branch2] |
CC(C)(O)CCOC[C@@H]1C[C@H](N)[C@H]2C[C@H]21 | 1,957,709,441 | [C][C][Branch1][C][C][Branch1][C][O][C][C][O][C][C@@H1][C][C@H1][Branch1][C][N][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
C#CCOCCC(=O)N1CC[C@H](CCNC(=O)C2(COC)CC2)C1 | 1,059,648,846 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch1][C][Ring1][S] |
Cc1c[nH]cc1C(=O)NCC1(CCNC(=O)[C@@H]2CC[C@H](C)C2)CC1 | 1,452,560,854 | [C][C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] |
Cn1ccnc1CCC(=O)NC/C=C\CNc1nccnc1C#N | 1,107,602,620 | [C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N] |
CCCNC(=O)c1cccc(Cn2c(COCC)nnc2N2CCN3C(=O)CC[C@@H]3C2)c1 | 1,294,781,501 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][Branch1][Branch1][C][O][C][C][=N][N][=C][Ring1][=Branch2][N][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch2] |
COC(=O)C[C@H](C)C(=O)N1CCS(=O)(=O)C[C@@H]1CCO | 1,419,911,646 | [C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][Branch2][C][C][O] |
Cc1nn(C)cc1C(=O)N1CCCCC[C@@H](NC(=O)CC(C)(C)C)C1 | 1,490,060,028 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
CC[C@H](F)CN1CCN(CCNC(=O)[C@H]2COC(=O)N2)CC1 | 1,417,925,260 | [C][C][C@H1][Branch1][C][F][C][N][C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][P] |
CC[C@H]1CN(CCN(C)C(C)=O)[C@@H](CC)CO1 | 2,019,411,023 | [C][C][C@H1][C][N][Branch1][N][C][C][N][Branch1][C][C][C][Branch1][C][C][=O][C@@H1][Branch1][Ring1][C][C][C][O][Ring1][#C] |
CC[C@H](Br)[C@@H](CC)NC(=O)c1cnn2c1CCCC2 | 2,126,871,956 | [C][C][C@H1][Branch1][C][Br][C@@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
C1C[C@H]2[C@H](C1)CC[C@H]2N1CCN[C@H]2C[C@H]21 | 1,960,953,391 | [C][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][N][C][C][N][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
CO[C@H](Cn1c(-c2cnn(C)c2)nnc1N1CC[C@H](CN2CCCCC2)C1)C(C)(C)C | 1,517,827,990 | [C][O][C@H1][Branch2][Ring2][#Branch1][C][N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C@H1][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CCO[C@@H]1Cn1c([C@H]2CCCOC2)nnc1N(C)CCC1CC1 | 1,434,716,401 | [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][N][C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring1] |
CCn1c(-c2ccoc2)nnc1N1CCC(OC[C@@H]2CCOC2)CC1 | 558,841,068 | [C][C][N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C][Branch1][#Branch2][O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][=N] |
OC[C@H]1C[C@H](NC[C@@]23CCC[C@@H]2OCC3)C1 | 1,937,005,220 | [O][C][C@H1][C][C@H1][Branch1][#C][N][C][C@@][C][C][C][C@@H1][Ring1][Branch1][O][C][C][Ring1][Branch2][C][Ring1][=C] |
CCOCCC1(C(=O)NCC2(O)CN(C(=O)[C@H](C)C#N)C2)CCC1 | 1,043,172,555 | [C][C][O][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][Ring1][O][C][C][C][Ring2][Ring1][Ring1] |
CN(C)[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1)c1ccccc1Cl | 1,797,783,894 | [C][N][Branch1][C][C][C@@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][#C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
Cc1cc(NC2[C@H]3CC[C@H]2CN(C(=O)OC(C)(C)C)C3)cc(C)c1C | 2,258,235,595 | [C][C][=C][C][Branch2][Ring1][=N][N][C][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C] |
CN(C(=O)c1c(O)cccc1O)c1nccn1C | 2,051,868,663 | [C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][=N][C][=C][N][Ring1][Branch1][C] |
CCCOCC(=O)N[C@H](C)C1CN(CC[C@H]2CCCC2(F)F)C1 | 1,570,832,058 | [C][C][C][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][=C][C][C][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][C][Ring1][=N] |
CC[C@@H]1CN(c2nnc(C(C)C)n2CCCc2cccc(C)n2)C[C@@H]1N1CCOCC1 | 1,765,215,247 | [C][C][C@@H1][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
CC[C@]1(CO)CCCN1CCC(OC)OC | 851,970,966 | [C][C][C@][Branch1][Ring1][C][O][C][C][C][N][Ring1][#Branch1][C][C][C][Branch1][Ring1][O][C][O][C] |
CN[C@H](C)c1cnccc1-n1ccnc1C | 1,982,871,189 | [C][N][C@H1][Branch1][C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C] |
Cc1cc(C)cc([C@H]2CCN(C(=O)Nc3ccc(C(N)=O)nc3)C2)c1 | 183,900,612 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][Ring1][P][=C][Ring2][Ring1][Branch2] |
Cc1cncc(C(=O)C[C@H]2COCC[C@@H]2N)c1 | 1,941,537,529 | [C][C][=C][N][=C][C][Branch1][#C][C][=Branch1][C][=O][C][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][=C][Ring1][S] |
CN([C@@]1(C)CC1(C)C)S(=O)(=O)CCCCN | 2,245,089,593 | [C][N][Branch1][=N][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][N] |
COc1cccnc1CCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1c(C)nc2ncccn12 | 1,848,176,620 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][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][Branch1][C][C][N][=C][N][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1] |
CCCCOCCN[C@H]1CC[C@H](NC(=O)c2scnc2C)CC1 | 1,698,705,968 | [C][C][C][C][O][C][C][N][C@H1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][#C] |
COc1ccc(CNCc2nc(CC(=O)O)cs2)cc1Cl | 871,876,603 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][=N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Cl] |
Cc1nsc(CN[C@@H]2CCn3ccnc3C2)n1 | 2,000,935,294 | [C][C][=N][S][C][Branch1][S][C][N][C@@H1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][S] |