smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN[C@@H](C)[C@@H](C)NC(=O)c1csnc1C | 1,930,568,991 | [C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C] |
O=C(C[C@@H]1C=CCC1)NCC1[C@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]12 | 1,718,319,370 | [O][=C][Branch1][=Branch2][C][C@@H1][C][=C][C][C][Ring1][Branch1][N][C][C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][Ring1][#C][Ring1][=C] |
C[C@@H](NCC1(C(N)=O)CC1)[C@H]1CCC1(C)C | 1,987,985,270 | [C][C@@H1][Branch1][#C][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
C1C[C@H](NC2CN(CC3CC3)C2)[C@@]2(C1)CCNC2 | 1,918,262,412 | [C][C][C@H1][Branch1][S][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C@@][Branch1][Ring2][C][Ring1][=C][C][C][N][C][Ring1][=Branch1] |
CCNCCN1CCC[C@@H](c2nccs2)C1 | 710,618,825 | [C][C][N][C][C][N][C][C][C][C@@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O] |
CC/C=C\CCN1CC[C@H]1CNC(=O)c1c2ccccc2nn1C | 1,276,950,274 | [C][C][/C][=C][\C][C][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][N][Ring1][=Branch2][C] |
CC1CCC(CN)([C@H](O)C2=CCCO2)CC1 | 704,443,885 | [C][C][C][C][C][Branch1][Ring1][C][N][Branch1][N][C@H1][Branch1][C][O][C][=C][C][C][O][Ring1][Branch1][C][C][Ring1][#C] |
Cc1ccc(NC(=O)C(C)C)cc1N[C@@H](C)c1ccc(C#N)s1 | 182,579,585 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1] |
CC[C@@H]1[C@H](C)[C@@H]1[C@@H](OCC(=O)O)[C@H]1CCCO1 | 2,252,131,741 | [C][C][C@@H1][C@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C@@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@H1][C][C][C][O][Ring1][Branch1] |
CNC(=O)[C@@H](C)Oc1ccc(Br)cc1CN(C)CC(=O)N1CCOCC1 | 1,560,669,546 | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CC[C@@]2(CCCN([C@@H]3CNC4(CCC4)C3)C2)C1 | 2,044,890,764 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][Branch2][C][C][C][N][Branch1][#C][C@@H1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2][C][Ring1][=C][C][Ring2][Ring1][C] |
CNC(=O)Cn1cnc(NC(=O)c2cc(C(=O)OC(C)(C)C)n(-c3ccccc3)n2)n1 | 460,588,433 | [C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C][=N][Ring2][Ring1][#Branch2] |
C[C@@H]1NCC[C@@H](C)[C@H]1COCCCN(C)C | 1,987,086,918 | [C][C@@H1][N][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][O][C][C][C][N][Branch1][C][C][C] |
CN1C[C@H]2CN(C(=O)[C@@H](c3ccncc3)C3CCCCC3)C[C@H]2C1 | 1,362,760,608 | [C][N][C][C@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1] |
CC(C)c1cc(C(=O)NC[C@@H]2CCCN2C(=O)[C@H](C)C#N)n[nH]1 | 956,190,546 | [C][C][Branch1][C][C][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][=N][NH1][Ring2][Ring1][Ring2] |
O=C(O)CCC1CN([C@H]2C3C[C@@H]4C2[C@@H]4C3)C1 | 1,916,958,591 | [O][=C][Branch1][C][O][C][C][C][C][N][Branch1][=C][C@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][O] |
CCC[C@@H]1COC[C@@H]1NCC[C@H]1CCCO1 | 688,027,101 | [C][C][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
Cc1nc(C)c(C(=O)Nc2cnn[nH]2)s1 | 789,927,302 | [C][C][=N][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=C][N][=N][NH1][Ring1][Branch1][S][Ring1][=C] |
CCO[C@H](C(=O)N[C@@H](C)C1CN(C(=O)CCC(C)(C)C)C1)C(C)C | 1,450,330,315 | [C][C][O][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Branch1][C][C][C] |
c1ncn(C23CCN(CC2)C3)c1[C@H]1CCCCN1 | 715,732,418 | [C][N][=C][N][Branch1][=C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][C][=Ring1][N][C@H1][C][C][C][C][N][Ring1][=Branch1] |
CCN1CCCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(F)(F)CC1 | 1,615,813,980 | [C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][Branch1][=C][C@@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] |
COC[C@@]1(C)[C@@H]2C[C@@H]2CN1[C@](C)(CN)C1CC1 | 2,298,468,936 | [C][O][C][C@@][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][Ring1][#Branch1][C@][Branch1][C][C][Branch1][Ring1][C][N][C][C][C][Ring1][Ring1] |
C[C@H](Cc1ccco1)C(=O)N1CCn2cnc(C(F)(F)F)c2C1 | 881,647,549 | [C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=Branch2][C][Ring1][=N] |
O=C(c1cccc(C[S@@](=O)[C@H]2CCc3c(Cl)cc(Cl)cc32)c1)N1CCCCC1 | 443,451,840 | [O][=C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][S@@][=Branch1][C][=O][C@H1][C][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O][=C][Ring2][Ring1][Ring2][N][C][C][C][C][C][Ring1][=Branch1] |
CC(C)c1ocnc1CN1CCO[C@@H](CNC(=O)C[C@@H](C)C2CC2)C1 | 1,444,486,540 | [C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][C][O][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][S] |
CC[C@@H]1CN(C(=O)C2=COCCC2)CC[C@@H]1NC(=O)/C=C(/C)C1CC1 | 1,534,623,024 | [C][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][O][C][C][C][Ring1][=Branch1][C][C][C@@H1][Ring1][=C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][C][Ring1][Ring1] |
CN[C@](C)(COC)COCc1cc(Cl)on1 | 1,984,220,810 | [C][N][C@][Branch1][C][C][Branch1][Ring2][C][O][C][C][O][C][C][C][=C][Branch1][C][Cl][O][N][=Ring1][=Branch1] |
C[C@H]1Cc2ccccc2N1CCNC(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1 | 465,789,158 | [C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][#C] |
CCOC1CC(C(=O)NC2(CCO)CN(Cc3cnon3)C2)C1 | 1,425,095,522 | [C][C][O][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][=Branch2][C][C][C][=N][O][N][=Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][Ring2] |
CCO[C@@H]1C[C@@H]1[C@H](N)c1ccc2nccn2c1 | 2,001,980,914 | [C][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][N][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
O=C(CN1CCCC1)NC[C@H]1CCN1C(=O)c1cnns1 | 1,389,656,997 | [O][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1] |
O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N[C@@H](c1ccc(F)cc1)C1CCCC1 | 506,057,887 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] |
CCN1CCN(C(=O)c2ccc(NC(=O)[C@]3(C(=O)OC(C)(C)C)CC3(C)C)cc2)CC1 | 1,356,568,149 | [C][C][N][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=N] |
N[C@@H]1C[C@H](O)[C@@H](O[C@@H]2CCOc3ccccc32)C1 | 2,317,926,188 | [N][C@@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][S][O][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][P] |
C[C@H]1Cc2ccccc2[C@]1(O)c1nncn1C | 2,013,085,142 | [C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][Branch1][C][O][C][=N][N][=C][N][Ring1][Branch1][C] |
CC(C)n1nc(Br)nc1[C@H](O)[C@H]1C[C@@H]2OCCN(C(=O)OC(C)(C)C)[C@@H]2C1 | 2,382,119,222 | [C][C][Branch1][C][C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][C][C@@H1][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=N][C][Ring1][S] |
COC(=O)NS(=O)(=O)N1C[C@H](CO)[C@@H](C(F)(F)F)C1 | 2,107,039,140 | [C][O][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] |
Cc1c(C(=O)NC[C@H](Cc2ccccc2)N(C)C)cnn1-c1ccc(C(F)(F)F)cn1 | 248,124,878 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] |
C=C(C)C[C@@H](C)C(=O)N1CC[C@@H](N(C)CC(=O)NCC(C)C)C1 | 1,191,912,056 | [C][=C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][#C] |
COc1cnc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2ccc4occc4c2O)C3)cn1 | 1,794,951,620 | [C][O][C][=C][N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][O][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=C] |
C[C@H](Cn1cncn1)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3C[C@@H]3C3CC3)CC2)CC1 | 1,835,806,226 | [C][C@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2] |
CCO[C@H](C)C(=O)NCCCNC(=O)[C@@H]1CCCN1C(N)=O | 1,283,191,268 | [C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O] |
C[C@@H](NC(=O)NCc1ccccc1-c1ccc(Cl)cc1)c1ccc([S@@](C)=O)cc1 | 535,926,923 | [C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2] |
COC[C@H]1CCN(c2nnc(-c3cnccn3)n2C[C@H](OC)c2ccc(Cl)cc2)C1 | 1,518,884,352 | [C][O][C][C@H1][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C@H1][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O] |
C[C@H]1CCC[C@@](CN)(OCc2cnn(C)n2)C1 | 383,600,773 | [C][C@H1][C][C][C][C@@][Branch1][Ring1][C][N][Branch1][=N][O][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][S] |
C[C@H](Cc1cccs1)C(=O)NCCCNC(=O)[C@@H]1[C@H]2CCC[C@H]21 | 1,703,340,901 | [C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@H]1CCN(c2nccn2C(F)F)CCN1 | 2,242,853,636 | [C][C@H1][C][C][N][Branch1][=N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][C][N][Ring1][#C] |
Cn1cnc2cc(C(=O)[C@@]34C[C@@H]3[C@H](N)C4)ccc21 | 2,042,834,119 | [C][N][C][=N][C][=C][C][Branch1][P][C][=Branch1][C][=O][C@@][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][N][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring1][P] |
COc1ccc(NC(=O)C(=O)Nc2ccc(C)cc2O)cc1Cl | 170,325,660 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Ring2][Cl] |
COC(=O)CC[C@H](O)CN1C[C@H]2CC[C@@]1(C)C2 | 1,998,825,753 | [C][O][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1] |
CN(CCN1CCC(N)CC1)[C@H]1CC(C)(C)[C@H]1OCc1ccccc1 | 2,038,795,050 | [C][N][Branch1][=C][C][C][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C@H1][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C1=CC[C@@H](c2noc([C@H]3CCN3)n2)CC1 | 1,958,602,962 | [C][=C][C][C@@H1][Branch1][S][C][=N][O][C][Branch1][#Branch1][C@H1][C][C][N][Ring1][Ring2][=N][Ring1][=Branch2][C][C][Ring1][#C] |
CC1(C)CC[C@H](NC[C@@H]2CNCC(C)(C)O2)C1 | 1,949,403,454 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][P][N][C][C@@H1][C][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][C][Ring1][S] |
C[C@]1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cc(O)ccc4F)CCO3)C2)CC1(F)F | 1,839,297,488 | [C][C@][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][F][C][C][O][Ring1][S][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][O][Branch1][C][F][F] |
CCON(C(C)C)[C@@]1(C(=O)O)C[C@H](C)N(C)C1 | 2,304,856,909 | [C][C][O][N][Branch1][=Branch1][C][Branch1][C][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][Ring1][#Branch2] |
CC(C)(C)OC(=O)N[C@@H]1CCO[C@@H]1C(=O)OC1CCC2(CC1)CC2 | 870,799,455 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch1] |
CSC[C@@](C)(O)CNC(=O)Nc1ccc(NC(=O)C(C)C)cc1 | 349,650,998 | [C][S][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N] |
CC(=O)[C@@H]1CCCCN1C(=O)N1C[C@H]2C[C@H]2C1 | 1,941,972,365 | [C][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC(C)N[C@@H](CO)CCN(C)C[C@H]1CC1(C)C | 1,915,718,115 | [C][C][Branch1][C][C][N][C@@H1][Branch1][Ring1][C][O][C][C][N][Branch1][C][C][C][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CC(C)(C)C12CC(C(=O)N3CCC[C@@H]3CNC(=O)C(F)F)(C1)C2 | 1,391,089,313 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F][Branch1][Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][Ring1] |
O=C(Cn1cnnc1)[C@@H]1[C@H]2CCCCC[C@H]21 | 1,980,105,580 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=C][Ring1][Branch1][C@@H1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][Branch2] |
CCc1nn(C)c(CN2CC[C@H]3[C@@H](C2)C3(F)F)c1Br | 2,095,777,217 | [C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Ring1][C][N][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][F][F][=C][Ring1][S][Br] |
CCc1cnc(CC(=O)N[C@H]2[C@@H]3CN(C(=O)C#CC4CC4)C[C@@H]32)[nH]1 | 976,745,709 | [C][C][C][=C][N][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][N][Ring1][=N][NH1][Ring2][Ring1][=Branch1] |
CC1(C)CC(C)(C(=O)NC2CC3(C2)C[C@@H]3N)C1 | 1,944,558,464 | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@@H1][Ring1][Ring2][N][C][Ring1][S] |
C[C@@H](C(=O)N[C@@H](CNCc1noc(C(C)(C)C)n1)C1CC1)C1CCC1 | 1,392,786,053 | [C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][N][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
Cc1cccc(NC(=O)N2CCC[C@H](C(=O)NCCS(=O)(=O)N3CCOCC3)C2)c1 | 748,046,067 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N] |
CC[C@@H]1CC[C@]1(C(=O)O)N1CCCOC[C@H]1C | 2,304,970,230 | [C][C][C@@H1][C][C][C@][Ring1][Ring2][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][O][C][C@H1][Ring1][#Branch1][C] |
C[C@H](O[C@]1(C(=O)O)CCNC1(C)C)C1CCC1 | 1,947,958,224 | [C][C@H1][Branch2][Ring1][Ring2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][C][Ring1][Branch2][Branch1][C][C][C][C][C][C][C][Ring1][Ring2] |
C[C@H](Oc1cccc(F)c1)C(=O)N1CC[C@@](C)(CNCCCF)C1 | 1,671,742,453 | [C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][#Branch1][C][N][C][C][C][F][C][Ring1][N] |
CC(C)CC[C@H](C)[C@H](O)[C@H](C)C1CCN(C(=O)OC(C)(C)C)CC1 | 2,014,395,215 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CCO[C@@]1(c2nnc(N(C)CC3CC(F)C3)n2CCc2ccc(N(C)C)cc2)CCOC1 | 1,314,089,958 | [C][C][O][C@@][Branch2][Ring2][=Branch2][C][=N][N][=C][Branch1][#C][N][Branch1][C][C][C][C][C][C][Branch1][C][F][C][Ring1][Branch1][N][Ring1][=N][C][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][O][C][Ring2][Ring1][=N] |
O=S1(=O)CCCN(Cn2nc(N3CCOCC3)n(Cc3ccccc3)c2=S)CC1 | 740,758,143 | [O][=S][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][S][C][N][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=S][C][C][Ring2][Ring1][N] |
CN[C@H](C[C@]1(C)CC=CCO1)c1nccn1C | 2,301,576,609 | [C][N][C@H1][Branch1][=N][C][C@][Branch1][C][C][C][C][=C][C][O][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C] |
CCC(=O)N[C@H]1CCCN(c2nnc(Cn3nc(C)cc3C)n2CC(=O)NC(C)C)C1 | 1,752,487,623 | [C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2] |
Nc1nc(N[C@@H](Cc2ccc(F)cc2)[C@H]2COc3ccccc3O2)nc(C(F)(F)F)n1 | 1,612,428,790 | [N][C][=N][C][Branch2][Ring1][#C][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=C] |
C[C@@]1(C(=O)O)C=CCN1C[C@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2 | 2,215,683,791 | [C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][N][Ring1][Branch2][C][C@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC(C)[C@@H](F)C(=O)N[C@]1(CO)CCCN(CCC2CCCC2)C1 | 1,424,014,333 | [C][C][Branch1][C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][O][C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C] |
CSCCC(=O)N(C)C[C@@H]1CCN(C(=O)CCc2ccccc2)C1 | 1,387,625,315 | [C][S][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
COCc1nc(CNC(=O)C(=O)N2CCO[C@@]3(CCO[C@H]3C)C2)c(-c2ccccc2)s1 | 570,006,142 | [C][O][C][C][=N][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@@][Branch1][Branch2][C][C][O][C@H1][Ring1][Branch1][C][C][Ring1][O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][N] |
CCC(C)(C)C(=O)CN=[S@](C)(=O)N(C)C | 1,960,611,705 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][=S@][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C] |
Cc1ncncc1C(=O)N1CCC2(CC1)C[C@H](O)CNC2=O | 1,363,207,982 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][N][C][Ring1][=Branch2][=O] |
C=CCn1ncc2ccc(NC(=O)NNC(=O)CC3CCCC3)cc21 | 933,071,485 | [C][=C][C][N][N][=C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] |
COc1ncc([C@@H](N)[C@H](O)C2CC=CC2)s1 | 1,977,482,873 | [C][O][C][=N][C][=C][Branch1][S][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C][C][C][=C][C][Ring1][Branch1][S][Ring1][=C] |
C[C@@H]1CC(N)(COC[C@H]2CCCO2)C[C@@H](C)O1 | 1,944,151,981 | [C][C@@H1][C][C][Branch1][C][N][Branch1][O][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring1][S] |
C1CC[C@@H]2[C@@H](CN3CCC[C@@H]4C[C@@H]43)[C@H]2NC1 | 1,917,127,521 | [C][C][C][C@@H1][C@@H1][Branch1][=N][C][N][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C@H1][Ring1][O][N][C][Ring1][S] |
CCc1noc([C@@H](C)N2CCN(c3nnc(C)n3CCCOC3CCCCC3)CC2)n1 | 1,513,962,158 | [C][C][C][=N][O][C][Branch2][Ring2][#Branch1][C@@H1][Branch1][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][=N] |
CC(C)[C@@H](N)COCC[C@H]1CO[C@H](C)C1 | 1,958,426,611 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][O][C][C][C@H1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
O=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)[C@H]1C[C@H]2CC[C@H]1C2 | 2,308,798,461 | [O][=C][Branch2][Ring1][C][N][C@@H1][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][Branch2][Ring1][=Branch1][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CC[C@H]1C[C@@H]1Nc1nc(NC)nc2nc[nH]c12 | 234,147,475 | [C][C][C@H1][C][C@@H1][Ring1][Ring1][N][C][=N][C][Branch1][Ring1][N][C][=N][C][N][=C][NH1][C][Ring1][O][=Ring1][Branch1] |
Cc1ncnc(C)c1CN1CCN[C@@H](C)[C@H]1C | 2,014,170,148 | [C][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][C][N][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C] |
Cc1c(NC(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)cnn1CC(C)C | 500,028,883 | [C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][N][Ring2][Ring1][Branch2][C][C][Branch1][C][C][C] |
CC[C@H](C)CCC(=O)N(C)CCN(C(=O)c1cn(C)cn1)C(C)C | 1,383,158,142 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C] |
Cc1cc([C@@H](N)c2cnn3c2CCCC3)ccn1 | 686,875,437 | [C][C][=C][C][Branch2][Ring1][C][C@@H1][Branch1][C][N][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][C][=N][Ring1][P] |
O=C(NC[C@@H]1CCN(C(=O)[C@@H](F)Cl)[C@@H]1c1cccnc1)C1CCCCC1 | 1,806,224,641 | [O][=C][Branch2][Ring1][=N][N][C][C@@H1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][F][Cl][C@@H1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
O=C(Nc1nnc(Br)s1)[C@@H]1[C@@H]2CCCC(F)(F)[C@H]21 | 2,218,856,362 | [O][=C][Branch1][N][N][C][=N][N][=C][Branch1][C][Br][S][Ring1][=Branch1][C@@H1][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C@H1][Ring1][Branch2][Ring1][=Branch2] |
CC(=O)N1CC[C@@H](NC(=O)c2cccc3nccnc23)c2ccccc21 | 348,017,110 | [C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] |
C#CCCCC(=O)N1C[C@@H](NC[C@@H](C)OC)[C@H](C(F)(F)F)C1 | 1,112,093,606 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][N][C][C@@H1][Branch1][C][C][O][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C] |
CCN=c1nc(C)nc(N2CCC=CCC2)[nH]1 | 1,946,075,801 | [C][C][N][=C][N][=C][Branch1][C][C][N][=C][Branch1][#Branch2][N][C][C][C][=C][C][C][Ring1][#Branch1][NH1][Ring1][=C] |
CCO[C@@H](C(=O)NC[C@@H](C)Nc1ncccc1C#N)C1CC1 | 1,098,082,999 | [C][C][O][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][C][Ring1][Ring1] |
CC(C)[C@@H]1C[C@@H](CC(=O)N2CCc3nc[nH]c3[C@@]23CCN(C(=O)OC(C)(C)C)C3)CCO1 | 1,640,991,645 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C@@][Ring1][=Branch2][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][O][Ring2][Ring1][=N] |