smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCc1cc([C@H](NC)C2C[C@@H](C)O[C@H](C)C2)sc1Br | 2,267,758,494 | [C][C][C][C][=C][Branch2][Ring1][Ring2][C@H1][Branch1][Ring1][N][C][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][S][C][=Ring1][S][Br] |
CC=CC[C@@H](CO)NC(=O)N[C@H](c1cccc(F)c1)c1ccccn1 | 2,309,616,628 | [C][C][=C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
Cc1cc(C)c(C(=O)NC[C@H]2CCCN2C(=O)[C@H](C)C#N)o1 | 944,249,545 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][O][Ring2][Ring1][Branch1] |
O=C(c1cc(=O)nc2cccnn12)N1CC2(CCCN2C(=O)c2cc3cnccc3[nH]2)C1 | 1,844,112,495 | [O][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][N][=C][C][=C][C][=N][N][Ring1][O][Ring1][=Branch1][N][C][C][Branch2][Ring1][Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
CC(=O)N[C@@H](C(=O)N1CC2(CCCN2C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C1)C(C)(C)C | 1,846,268,572 | [C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=N][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C] |
CC1(C)C[C@H](N[C@@H]2CN(C(C)(C)C)C[C@H]2O)[C@H]1OCc1ccccc1 | 2,039,223,588 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring2][N][C@@H1][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=Branch2][O][C@H1][Ring1][S][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=CC(C)(C)C(=O)N1C[C@@H]2CC[C@@H](NC(=O)c3c[nH]c(=O)cn3)[C@H]2C1 | 979,897,845 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][C@H1][Ring1][#C][C][Ring2][Ring1][C] |
CCC[C@@](C)(CN)N1C[C@@H](C)OC[C@@H]1C | 223,188,768 | [C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][N][C][C@@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch1][C] |
CCCCOc1cc2[nH]c(-c3ccc(F)c(Br)n3)nc2cc1Br | 587,156,156 | [C][C][C][C][O][C][=C][C][NH1][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=N][Ring1][Branch2][=N][C][=Ring1][=N][C][=C][Ring1][P][Br] |
CC[C@@H]1C[C@H]1C(=O)N(C)CCCNC(=O)[C@H]1[C@H]2c3ccccc3C[C@H]21 | 1,758,375,054 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][Ring1][#Branch2] |
CN(C[C@@H]1CC[C@H]2C[C@H]21)c1cn[nH]c(=N)c1 | 1,987,586,351 | [C][N][Branch1][N][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][C][C][=N][NH1][C][=Branch1][C][=N][C][=Ring1][#Branch1] |
CC(C)[C@@H](CO)[C@@H](N)c1c(Cl)ncn1C | 1,960,913,578 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][N][C][=C][Branch1][C][Cl][N][=C][N][Ring1][=Branch1][C] |
Cc1ncc(CN2C[C@@H](N)CC3(CC3)C2)n1C | 2,004,691,986 | [C][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][C@@H1][Branch1][C][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2][N][Ring1][#C][C] |
CC[C@H](C)c1nnc(N2C[C@@H](C)N(CC)C[C@@H]2C)n1CCCOC | 1,726,908,187 | [C][C][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][P][N][C][C@@H1][Branch1][C][C][N][Branch1][Ring1][C][C][C][C@@H1][Ring1][=Branch2][C][N][Ring1][#C][C][C][C][O][C] |
CO[C@@H]1C[C@@H]([C@@H](N)c2ncncc2F)C1(C)C | 2,216,182,650 | [C][O][C@@H1][C][C@@H1][Branch1][=C][C@@H1][Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C][Ring1][=N][Branch1][C][C][C] |
c1ccc2c(c1)OC[C@@H]2N1CCCNCCC1 | 70,530,723 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@@H1][Ring1][=Branch1][N][C][C][C][N][C][C][C][Ring1][Branch2] |
CS(=O)(=O)c1c(N2CCNCC2)sc(C(N)=O)c1N | 235,029,065 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=C][N] |
Cn1ncc(C2CC2)c1C(=O)N[C@H]1CCN(c2cnc(C#N)cn2)C1 | 1,058,458,152 | [C][N][N][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Ring1][=N] |
Cc1cc(C(=O)N2CC[C@H](CN)C2(C)C)on1 | 1,972,810,940 | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][Branch1][C][C][C][O][N][=Ring1][S] |
CCCNC(=O)C(C#N)=c1sc(=Cc2cccc3cccnc23)c(=O)n1C[C@H]1CCCO1 | 818,220,806 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][S][C][=Branch1][S][=C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C][C@H1][C][C][C][O][Ring1][Branch1] |
C[C@@H]1C[C@@H]1[C@H](N)[C@H](O)C(C)(C)[C@H]1CCCCO1 | 1,946,188,180 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
CCOCCCNC[C@@H]1CCCN1C(=O)c1cnc(C)nc1C(C)C | 1,716,785,330 | [C][C][O][C][C][C][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][C] |
Cc1c([C@@H](C)NC(=O)NCCc2c[nH]c3ccc(F)cc23)cnn1C | 265,328,760 | [C][C][=C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=N][N][Ring2][Ring1][#Branch1][C] |
CCN(C)C(=O)CN1CC[C@H]1CNC(=O)[C@@H]1CCN(C)[C@@H]1C | 1,375,315,934 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][C][C][C@@H1][Ring1][=Branch1][C] |
COCc1ccc(C(=O)Nc2nc(C(=O)OC)c(C3CC3)s2)o1 | 430,370,614 | [C][O][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][N][O][Ring2][Ring1][Ring2] |
COc1cccc(Cn2c(C(=O)N3CCCC3)nnc2N2CCS[C@H](C(C)C)C2)c1 | 1,504,356,010 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][N][N][C][C][S][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][N] |
CNC1(C=Cc2nnnn2C(C)(C)C)CC1 | 1,990,998,864 | [C][N][C][Branch2][Ring1][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
Cn1nccc1C(=O)N1CCC[C@@H]1CNCC/C=C/c1ccccc1 | 1,495,546,476 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N[C@@H]1CCO[C@H]1[C@H](O)c1ccc2c(n1)CCCC2 | 2,263,255,116 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@H1][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] |
CC[C@@H]1CCOCCN1C(=O)/C=C/C(C)(C)N | 1,995,864,998 | [C][C][C@@H1][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][N] |
C[C@@H]1CC[C@H]1N(C)c1ccnc(C(=N)N)c1 | 1,977,437,926 | [C][C@@H1][C][C][C@H1][Ring1][Ring2][N][Branch1][C][C][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][Ring1][=Branch2] |
Cc1nc(S(=O)(=O)NCC(=O)Nc2cccc(CS(=O)(=O)C(C)(C)C)c2)cn1C | 488,405,323 | [C][C][=N][C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][=C][N][Ring2][Ring1][O][C] |
CONCCC(=O)NC[C@H]1C[C@H]1C(C)(C)C | 1,975,944,073 | [C][O][N][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C] |
Cc1nc(C(=O)N2CC[C@@H](CNC(=O)c3cncs3)[C@H]2c2cccnc2)c(=O)[nH]c1C | 1,805,969,433 | [C][C][N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][=N][C] |
CCCC[C@H](O)CN1C(=O)C(=O)c2ccc(Br)c(F)c21 | 2,362,066,582 | [C][C][C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][=N] |
NCCC[C@H](N)CN[C@H]1C[C@@H]2CCCC[C@@H]2C1 | 2,025,606,227 | [N][C][C][C][C@H1][Branch1][C][N][C][N][C@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
CCC[C@](CC)(NC[C@H](C)CCO)C(=O)O | 1,904,245,095 | [C][C][C][C@][Branch1][Ring1][C][C][Branch1][#Branch2][N][C][C@H1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][O] |
C[C@@H](O)c1ccc(Br)cc1N1CC[C@@H]2CCC[C@@H]2CC1 | 2,192,728,277 | [C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][Ring1][#Branch2] |
COCC(C)(C)CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 | 646,969,406 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] |
C1CC(NCCN2C[C@]34CC[C@]3(COC4)C2)C1 | 2,023,768,749 | [C][C][C][Branch2][Ring1][=Branch1][N][C][C][N][C][C@][C][C][C@][Ring1][Ring2][Branch1][=Branch1][C][O][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][P] |
CC[C@H](CC(=N)NO)N1CC[C@@H](F)C1 | 689,865,799 | [C][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=N][N][O][N][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1] |
CN1CC[C@@H]2OCCN(S(=O)(=O)C[C@H]3CC[C@@H]3O)[C@@H]2C1 | 2,356,245,131 | [C][N][C][C][C@@H1][O][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C@@H1][Ring1][Ring2][O][C@@H1][Ring1][#C][C][Ring2][Ring1][Ring1] |
CC(C)C[C@H](C)C(=O)N1CC[C@]2(NC(=O)C3=CCOCC3)CCC[C@H]12 | 1,488,229,140 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][O][C][C][Ring1][=Branch1][C][C][C][C@H1][Ring1][P][Ring1][=C] |
CC(C)(C)OC(=O)CC(=O)N1CCO[C@]2(CCN(C(=O)c3ccc4ccnn4c3)C2)C1 | 1,782,405,717 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1] |
Cc1nc(NCCCN(C)C)cc(NCCc2ccccc2F)n1 | 243,757,249 | [C][C][=N][C][Branch1][#Branch2][N][C][C][C][N][Branch1][C][C][C][=C][C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][#Branch1] |
Cc1c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C(C)C)CCC2)cn2[nH]cnc(=O)c12 | 1,801,609,904 | [C][C][C][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][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][=C][N][NH1][C][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][#C][Ring1][#Branch1] |
O=C(O)[C@@]1(Nc2cccc(F)c2Br)CCN[C@@H]2CC[C@@H]21 | 2,378,560,469 | [O][=C][Branch1][C][O][C@@][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br][C][C][N][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][P] |
COc1cc(Cl)ccc1C(=O)NNC(=O)/C=C/c1ccc(F)cc1 | 27,265,235 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC(C)Oc1cc(N(C)C[C@@H]2CCN2)ncn1 | 1,940,361,164 | [C][C][Branch1][C][C][O][C][=C][C][Branch1][N][N][Branch1][C][C][C][C@@H1][C][C][N][Ring1][Ring2][=N][C][=N][Ring1][=N] |
Cn1nc(-c2cncc(CN)c2)cc1F | 1,930,825,112 | [C][N][N][=C][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][N][=C][Ring1][Branch2][C][=C][Ring1][=N][F] |
CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CC3(CCCN3C(=O)[C@H]3CC3(F)F)C2)[C@@H](O)C1 | 1,843,853,487 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Ring1][#C][C@@H1][Branch1][C][O][C][Ring2][Ring1][#Branch1] |
COc1cc(C(=O)N2C[C@@H](C)CSc3ccc(Cl)cc32)cc(OC)c1OC(F)F | 541,402,677 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C][Branch1][C][F][F] |
F[C@@H]1CNC[C@@H]1CN1CCO[C@@H](C2CC2)CC1 | 2,008,052,241 | [F][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][N][C][C][O][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2] |
O=C(O)c1ccc(NNC(=O)c2cc3ccccc3s2)nc1 | 1,608,904,994 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring1] |
Cc1ccccc1Cc1nnc(N2CCC[C@@H]3CCC[C@H]32)n1CCOCCS(C)(=O)=O | 1,304,557,968 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch1][=C][N][C][C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2][N][Ring1][=C][C][C][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
O=C(N[C@]12CCCC[C@H]1CC2)[C@H]1C[C@@H]2CC[C@H]1N2 | 2,313,340,926 | [O][=C][Branch1][=C][N][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][Branch2][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][N][Ring1][Branch1] |
Cc1cc(/C=C(\C#N)C(=O)N2CCOC[C@@H]2C2CCC2)c(C)n1C[C@@H]1CCCO1 | 843,702,548 | [C][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][C][Ring1][Ring2][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1] |
C[C@@H]1[C@H](C(F)F)NCC[C@H]1N1C[C@@H]2C[C@H]1CO2 | 2,298,437,580 | [C][C@@H1][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][C][C][C@H1][Ring1][=Branch2][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][O][Ring1][Branch1] |
CN[C@H](Cc1cc(Br)ccc1F)[C@@H](O)[C@H]1CCCS1 | 1,875,857,884 | [C][N][C@H1][Branch1][=C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C@@H1][Branch1][C][O][C@H1][C][C][C][S][Ring1][Branch1] |
CC[C@@H](C)CN[C@H](CO)CNC(=O)c1oc2c(C)cccc2c1C | 1,486,066,589 | [C][C][C@@H1][Branch1][C][C][C][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C] |
C[C@@H](O)CC(=O)NCc1ccc(Cl)o1 | 1,890,604,478 | [C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1] |
Cn1c(C(=O)O[C@H](Cn2cncn2)c2ccc(Cl)cc2)cc2cc(C(F)(F)F)ccc21 | 744,077,128 | [C][N][C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][=C] |
Cc1ccc(NC(=O)C(=O)N[C@H](C)CO[C@H]2CCOC2)cc1S(=O)(=O)C1CCCC1 | 559,680,519 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] |
COc1ccc(CC(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)c2cn[nH]c2)C3)cc1F | 1,782,678,088 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][P][C][=C][Ring2][Ring1][N][F] |
CC[C@H]1CCN(c2nnc(Cc3c(F)cccc3F)n2CC(=O)NCC(F)(F)F)C1 | 1,514,101,588 | [C][C][C@H1][C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][N] |
C[C@H](NC(=O)CCc1nc2ccccc2o1)C1CN(CC[C@@H](C)F)C1 | 1,369,100,034 | [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][N][Branch1][Branch2][C][C][C@@H1][Branch1][C][C][F][C][Ring1][=Branch2] |
C[C@H]1C[C@@H](NCCC(C)(C)C)CN1C(=O)Cc1csc2nccn12 | 1,425,921,959 | [C][C@H1][C][C@@H1][Branch1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][N][C][=Branch1][C][=O][C][C][=C][S][C][=N][C][=C][N][Ring1][Branch2][Ring1][Branch1] |
CC(=O)c1c(C)cc(NC(=O)C2(c3ccc(F)cc3)CCC2)cc1C | 1,288,409,835 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1][C] |
CCC[C@@](N)(COC)c1cnn(CC)c1 | 1,957,481,428 | [C][C][C][C@@][Branch1][C][N][Branch1][Ring2][C][O][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1] |
CC(C)O[C@H]1CS(=O)(=O)C[C@@H]1n1cc(S(N)(=O)=O)cn1 | 696,642,350 | [C][C][Branch1][C][C][O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=N][Ring1][=Branch2] |
CCCCCC(=O)N[C@@H]1CCc2ncnn2C1 | 112,660,720 | [C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][=Branch2] |
O[C@@H](c1ccc2c(c1)OCC2)[C@H]1CCCN1 | 75,145,695 | [O][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1] |
C[C@H]1CC[C@@H](OCc2cc(Br)cc(C(=O)NN)c2)C1 | 721,549,718 | [C][C@H1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=C][Ring1][O][C][Ring2][Ring1][C] |
CC(C)[C@]1(C)NCN(C[C@H]2C[C@](C)(F)C2)C1=O | 2,024,440,937 | [C][C][Branch1][C][C][C@][Branch1][C][C][N][C][N][Branch1][=C][C][C@H1][C][C@][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch1][C][Ring1][=N][=O] |
COC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)CCCc1ccc(OC)cc1 | 276,030,643 | [C][O][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
Cc1nc(C)c([C@@H](C)N(C)C(=O)N[C@H](c2ccccc2)c2nc3ccccc3n2C)s1 | 518,024,087 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][S][Ring2][Ring1][=C] |
CC(C)Cc1ccc([C@H](CNC(=O)c2ncccc2N)N(C)C)cc1 | 1,434,087,807 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] |
CCc1onc(C)c1CN1CCC2(C1)CN(C(=O)c1cocc1C)C2 | 1,415,233,416 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][O][C][=C][Ring1][Branch1][C][C][Ring1][=N] |
C[C@@H]1C[C@H](CN(C)C(=O)c2ccc(Br)c(F)c2N)CO1 | 2,286,833,801 | [C][C@@H1][C][C@H1][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][N][C][O][Ring2][Ring1][Ring1] |
CC(C)N1C(=O)CN(C[C@H]2C[C@@H]2C2CC2)C1=O | 2,022,321,560 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][=N][=O] |
CCC[C@H](C(=O)O)N1CCC(CNC)CC1 | 212,215,252 | [C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][Branch1][Ring2][C][N][C][C][C][Ring1][=Branch2] |
C[C@@H]1CCN([C@H]2C3CCN(CC3)C23CC3)C[C@H]1N | 716,081,259 | [C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C@H1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][Branch2][C][C][Ring1][Ring1][C][C@H1][Ring1][S][N] |
C[C@]1(O)CCCN(C[C@@H]2OCC[C@@H]2F)CC1 | 1,970,749,542 | [C][C@][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][F][C][C][Ring1][#C] |
N=C(NCCc1cocn1)NCc1ccccc1 | 1,880,349,465 | [N][=C][Branch1][O][N][C][C][C][=C][O][C][=N][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1(C(=O)NCCCOCCNC(=O)[C@H]2COC(=O)N2)CC1 | 1,510,292,024 | [C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][O][C][C][N][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] |
CN([C@@H](C(=O)O)c1ccccc1Cl)S(=O)(=O)CCNS(=O)(=O)c1ccccc1 | 548,558,786 | [C][N][Branch2][Ring1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCN(CCNC(=O)CC(N)=O)C(=O)COc1ccccc1 | 1,496,692,279 | [C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1(c2noc(C3(C)CNC3)n2)CC(F)(F)C1 | 2,020,102,964 | [C][C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][Branch1][C][C][C][N][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][S] |
CCN[C@H](C1[C@@H](C)[C@@H]1C)[C@@]1(O)CN(C(=O)OC(C)(C)C)CC12CC2 | 2,298,123,858 | [C][C][N][C@H1][Branch1][#Branch2][C][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][C@@][Branch1][C][O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][Ring1][Ring1] |
C[C@H]1COCC[C@H]1NCC1CC2(CC(O)C2)C1 | 1,972,730,906 | [C][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][C][C][C][Branch1][=Branch2][C][C][Branch1][C][O][C][Ring1][Branch1][C][Ring1][Branch2] |
Cc1cc(C(=O)NC[C@H](CO)Cc2ccccc2)cc(NC2CC2)n1 | 1,417,651,107 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch2] |
O=CN1CCc2cc(C(=O)CCNC(=O)C=Cc3ccccc3)ccc21 | 2,329,473,443 | [O][=C][N][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] |
NC(=O)CC(=O)NCCCN1c2ccccc2Sc2ccccc21 | 740,741,532 | [N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] |
C[C@@H](C#N)N(C[C@@H](O)CN1C(=O)c2ccccc2C1=O)C1CC1 | 595,713,014 | [C][C@@H1][Branch1][Ring1][C][#N][N][Branch2][Ring1][Branch2][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][C][Ring1][Ring1] |
C[C@H](NC(=O)NCCCOC[C@@H]1CCOC1)c1ccc(N2CCOCC2)cc1 | 740,911,022 | [C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] |
Cc1cccc(C)c1CNCCCN(C)C(=O)C1CCC(O)CC1 | 1,723,012,465 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] |
C[C@@H]1CN(c2ccc(C(F)F)o2)C[C@H](CO)O1 | 2,214,056,052 | [C][C@@H1][C][N][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][Ring1][Branch2][C][C@H1][Branch1][Ring1][C][O][O][Ring1][S] |
O=C(CN1CCN(c2cncc(F)c2)CC1)Nc1ccc(S(=O)(=O)C(F)F)cc1 | 761,045,351 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=N][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N] |
COC[C@@H]1CCO[C@@H]1c1nnc(N2CCC[C@H](OC(C)(C)C)C2)n1CCN1CC=CCC1 | 1,698,249,938 | [C][O][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][C][C@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][N][Ring1][S][C][C][N][C][C][=C][C][C][Ring1][=Branch1] |
O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN2C[C@@H](F)C[C@H]2C1 | 1,628,237,143 | [O][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][P][N][C][C][N][C][C@@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2] |