smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCC[C@@]1(C)CCCN(C(=O)c2oc3ccccc3c2CSc2nnc(C)s2)C1 | 440,926,372 | [C][C][C][C@@][Branch1][C][C][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring2][Ring1][#Branch2] |
CC(C)[C@@H]1C[C@@H](CNC(=O)NCCOCCCN)c2ccccc21 | 627,023,585 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] |
CC1(C)C[C@]1(C)c1ncc2c(n1)CN[C@H]2C(=O)O | 2,030,297,834 | [C][C][Branch1][C][C][C][C@][Ring1][Ring2][Branch1][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O] |
Cc1nocc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccn(C(F)F)c3=O)C[C@@H]21 | 1,786,133,204 | [C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][=O][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1] |
CC1(C)C[C@@H](C(=O)O)CCN1[C@@H]1CCCOC1 | 1,949,394,981 | [C][C][Branch1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Ring1][#Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
CCOC(=O)[C@@H](C)OCC[C@@H]1CCCNC1 | 233,682,053 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
Cc1nocc1C(=O)N(CCN(C)C(=O)/C=C\c1ccco1)C(C)C | 1,338,787,773 | [C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C] |
C[C@@]1(C2(F)CC2)CC[C@](C)(C(=O)O)O1 | 1,922,746,926 | [C][C@@][Branch1][=Branch2][C][Branch1][C][F][C][C][Ring1][Ring2][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][=N] |
N#CCN1C[C@H]2C(CNC(=O)c3nccc4ccsc34)[C@@H]2C1 | 978,325,750 | [N][#C][C][N][C][C@H1][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1] |
Cc1ccc(NC(=O)c2nnc(N3CC(=O)N(C)C[C@H]3C)n2CC2(C(C)C)CC2)cc1C | 1,761,803,813 | [C][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][S][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Ring1][Branch2][C][N][Ring1][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][C] |
CC(=O)N1CCC(C2(NC(=O)[C@@H](C)Oc3ccccc3F)CC2)CC1 | 1,413,602,405 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1] |
CCO[C@H](CN1C[C@@H](NC(=O)/C=C\c2ccc[nH]2)C(C)(C)C1)C1CC1 | 1,725,289,275 | [C][C][O][C@H1][Branch2][Ring1][#C][C][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][NH1][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][P][C][C][C][Ring1][Ring1] |
COC1CC2(C1)C[C@@H]2N[C@@H]1C[C@H]2CC[C@H]1O2 | 1,967,543,370 | [C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@@H1][Ring1][Ring2][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC[C@@H](C)NCC(=O)c1cnc(N(C)C)nc1 | 2,023,950,162 | [C][C][C@@H1][Branch1][C][C][N][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2] |
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCCC[C@@H]1CNCCC1CC1 | 1,491,266,304 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][C][C][C][Ring1][Ring1] |
OC1(c2cccc(Br)c2F)CCC(C2CCC2)CC1 | 696,069,410 | [O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring2][Ring1][C] |
CCn1ncc(NC(=O)C(=O)NCC(=O)Nc2cc(OC)cc(OC)c2)c1C(F)(F)F | 440,029,081 | [C][C][N][N][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CCCOCC(=O)N(C)C1CCN(C(=O)[C@@H]2CCC[C@@H]2CC)CC1 | 1,735,105,510 | [C][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][C][C][Ring1][#C] |
Cc1nc(N2CCC[C@H](F)C2)ccc1C(=N)N | 689,467,806 | [C][C][=N][C][Branch1][N][N][C][C][C][C@H1][Branch1][C][F][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][C][=Branch1][C][=N][N] |
NC(=O)CC(=O)NCCC[C@@H]1CCCN1C(=O)c1cccnn1 | 1,295,947,682 | [N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1] |
COC[C@H](NC(=O)N[C@@H](C)c1nccn1C)c1ccc(Cl)cc1 | 661,076,920 | [C][O][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CC[C@H](O)[C@@H](C)N[C@@H]1COc2cc(O)ccc21 | 395,280,430 | [C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C@@H1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] |
C[C@]1(O)CCC[C@@H]1N[C@@H]1COC2(CCCC2)C1 | 1,969,964,295 | [C][C@][Branch1][C][O][C][C][C][C@@H1][Ring1][=Branch1][N][C@@H1][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2] |
COC1CCC(Cn2c(Cc3ccccc3C)nnc2N2CC[C@](C)(C(N)=O)C2)CC1 | 1,697,643,468 | [C][O][C][C][C][C][Branch2][Ring2][=Branch1][C][N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=N][N][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][C][Ring2][Ring1][=N] |
CO[C@H]1CC[C@@H](NC(=O)NCCc2ccc([Si](C)(C)C)cc2)C1 | 1,681,390,464 | [C][O][C@H1][C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][Si][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1] |
CCN(Cc1ccccc1)C(=O)CN1CCSC2(CCOCC2)C1 | 352,053,845 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][S][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] |
Cc1cccc(CN(CCCNC(=O)c2cnc(C)cn2)C2CC2)c1 | 1,266,117,945 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2] |
CC(C)C1(O)CN(CC[C@@H]2CCCN(C)C2)C1 | 1,946,042,782 | [C][C][Branch1][C][C][C][Branch1][C][O][C][N][Branch1][=C][C][C][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][=C] |
CC[C@@H](CNC(=O)OC(C)(C)C)C[C@@H](N)c1cnc(COC)n1C | 2,300,690,338 | [C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][N][C][=C][N][=C][Branch1][Ring2][C][O][C][N][Ring1][Branch2][C] |
COc1nc(C)ccc1C(=O)Nc1nc2c(OC)cccc2n1C | 349,732,065 | [C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][N][Ring1][O][C] |
C[C@H](OC[C@@H]1CCCO1)C(=O)NNC(=O)c1ccc(C#N)cc1 | 142,347,110 | [C][C@H1][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
CC[C@]1(C)CCN1C[C@@H]1C[C@H](N)[C@@H]2C[C@H]12 | 1,893,901,969 | [C][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C][C@@H1][C][C@H1][Branch1][C][N][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1] |
C/C(=C/c1cccnc1)C(=O)OCc1ccc(SC(F)F)cc1 | 1,350,370,026 | [C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
CC1(C)C[C@@H]1Cn1cc(CCCN)nn1 | 722,678,891 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][N][C][=C][Branch1][Branch1][C][C][C][N][N][=N][Ring1][=Branch2] |
NC[C@H]1CC2(CCCC2)CN1C(=O)N1CCC1 | 1,998,338,188 | [N][C][C@H1][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2] |
O=C1CCC[C@H](Cn2cnc3c(c2=O)CCC3)C1 | 403,919,892 | [O][=C][C][C][C][C@H1][Branch2][Ring1][C][C][N][C][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][C][Ring1][#Branch1][C][Ring1][P] |
CN([C@H]1[C@H](N)COC1(C)C)[C@@H]1CCCC[C@@H]1F | 2,023,400,443 | [C][N][Branch1][#C][C@H1][C@H1][Branch1][C][N][C][O][C][Ring1][=Branch1][Branch1][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][F] |
CC1(C(=O)NCCc2ncc[nH]2)CC=CC1 | 932,475,697 | [C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C][=C][C][Ring1][#C] |
N[C@H]1C[C@@H]([C@H](F)COC[C@H]2CCC[C@@H](O)C2)C1 | 2,021,813,428 | [N][C@H1][C][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][F][C][O][C][C@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][S] |
Nc1cncc(Br)c1OC[C@@]12CCCN[C@@H]1CCC2 | 1,904,391,528 | [N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C@@][C][C][C][N][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2] |
CCNC(=O)CCC(=O)NCC1=CCN([C@H]2CCNC2=O)CC1 | 1,279,510,870 | [C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][=Branch2][C@H1][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][N] |
COc1cccc(CN[C@@H](C)[C@@H](CO)SC)c1Br | 1,927,298,003 | [C][O][C][=C][C][=C][C][Branch1][=C][C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][S][C][=C][Ring1][#C][Br] |
CN1CC[C@@](CC2CC2)(C(=O)O)C(F)(F)C1 | 216,871,519 | [C][N][C][C][C@@][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C] |
COC(=O)[C@H](CNC(=O)OC(C)(C)C)NCc1nnnn1C | 389,393,911 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C] |
COC[C@]1(C(=O)OC(C)(C)C)CCN(C(=O)CCCCCNC(=O)OC(C)(C)C)C1 | 1,642,476,680 | [C][O][C][C@][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][O] |
O=C(N[C@H]1CCCOC1)N[C@H]1c2ccccc2CC[C@H]1n1ccnc1 | 288,932,563 | [O][=C][Branch1][#Branch2][N][C@H1][C][C][C][O][C][Ring1][=Branch1][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1] |
O=C(Nc1cnsc1)O[C@]12CNCC[C@@H]1C2 | 1,981,451,505 | [O][=C][Branch1][=Branch2][N][C][C][=N][S][C][=Ring1][Branch1][O][C@][C][N][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@@H]1C[C@H](O)CCN(c2[nH]c(=N)ccc2F)C1 | 2,024,710,607 | [C][C@@H1][C][C@H1][Branch1][C][O][C][C][N][Branch1][=N][C][NH1][C][=Branch1][C][=N][C][=C][C][=Ring1][#Branch1][F][C][Ring1][S] |
CCN(CC)S(=O)(=O)C[C@@H](NC)c1c(Cl)cccc1Cl | 2,145,634,092 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][Ring1][N][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] |
O[C@H](c1nnc([C@@H]2CCCO2)s1)c1occc1Br | 2,084,347,965 | [O][C@H1][Branch1][P][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][O][C][=C][C][=Ring1][Branch1][Br] |
COC[C@@H](NC(C)=O)C(=O)Nc1ccc(C2(NC(=O)CCN3CCOC3=O)CCC2)cc1 | 1,789,658,815 | [C][O][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] |
Cn1cc([C@H]2CN(C(=O)c3cc(C#N)cs3)CCN2)cn1 | 913,469,411 | [C][N][C][=C][Branch2][Ring1][#Branch2][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][C][C][N][Ring1][#C][C][=N][Ring2][Ring1][Ring2] |
Cn1nnnc1-c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 | 10,083,343 | [C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][=C][Ring2][Ring1][Branch2] |
C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1Cc1csc([C@H]2CCCO2)n1 | 245,664,403 | [C][C@@H1][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Ring1][N][C][C][=C][S][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2] |
C#Cc1cncc(C(=O)NC[C@H](C)Nc2cc(C)nc(CC)n2)c1 | 1,098,259,001 | [C][#C][C][=C][N][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=C][C][Branch1][C][C][=N][C][Branch1][Ring1][C][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] |
CC1(C[C@@H](OCC(=O)O)[C@H]2COCCO2)CS(=O)(=O)C1 | 2,292,226,425 | [C][C][Branch2][Ring1][Ring2][C][C@@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@H1][C][O][C][C][O][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][Ring1] |
Nc1cc(C(=O)O)ccc1NCCNC1CC1 | 2,016,989,068 | [N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][C][C][N][C][C][C][Ring1][Ring1] |
COc1ccc(OC)c(CC(=O)NNC(=O)[C@H]2CCO[C@@H]2C)c1 | 843,649,232 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] |
CC#CCCCC(=O)NC[C@@H]1CN(C(=O)c2conc2C)C[C@H]1O | 1,081,674,728 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C@H1][Ring1][=N][O] |
O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@]2(C(=O)Nc5ccc(Oc6nc7ccccc7s6)c(Cl)c5)[C@@H]4[C@H]3[C@@H]12 | 506,023,767 | [O][=C][C@H1][C@H1][C][C@H1][C@@H1][Ring1][Branch1][C@@][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring1][P][C@@H1][Ring2][Ring1][Branch2][C@H1][Ring2][Ring1][O][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][B... |
O=C(CN1CC(=O)Oc2ccc(Cl)cc21)Nc1cccc(F)c1 | 31,835,769 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
O=C(O)C1CC([S@@](=O)Cc2cccnc2)C1 | 1,900,385,940 | [O][=C][Branch1][C][O][C][C][C][Branch1][=C][S@@][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N] |
CC(C)CCN[C@@H](C)C1CCN(C(=O)CCc2cncn2C)CC1 | 1,373,009,116 | [C][C][Branch1][C][C][C][C][N][C@@H1][Branch1][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][S] |
CCOc1ccccc1OCCNOC | 83,878,524 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][O][C] |
Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)COc2ccc(Cl)cc2)CC3)no1 | 77,153,627 | [C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][N] |
CN(C)C(=O)NCC(=O)N1CC[C@H](CNC(=O)c2cccn3ccnc23)[C@H]1c1cccnc1 | 1,809,889,214 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@@H]1OCC[C@]1(C)NC[C@@H](F)[C@H](C)CN | 1,959,186,722 | [C][C@@H1][O][C][C][C@][Ring1][Branch1][Branch1][C][C][N][C][C@@H1][Branch1][C][F][C@H1][Branch1][C][C][C][N] |
COc1ccccc1Cn1c(C)nnc1-c1cnn(C)c1NC(=O)[C@H]1CCC[C@H](OC)C1 | 1,852,941,833 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Branch1][Ring1][O][C][C][Ring1][Branch2] |
O=C(O)C1(N2C[C@H]3CCC[C@@]3(CO)C2)CCC1 | 2,304,785,952 | [O][=C][Branch1][C][O][C][Branch1][P][N][C][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch2][C][C][C][Ring1][=C] |
CCN(CCCNC(=O)C(C)(C)C(C)(F)F)C(=O)C[C@@H]1CCCO1 | 1,737,276,766 | [C][C][N][Branch2][Ring1][Branch2][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CCS(=O)(=O)N[C@H](C)C(=O)N1CC[C@H](CNC(=O)c2cccc([C@H](C)C#N)c2)[C@@H]1c1cccnc1 | 1,813,863,755 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C@H1][Branch1][C][C][C][#N][=C][Ring1][#Branch2][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1ccn([C@H](C)CC(=O)NC[C@H]2CCCCN2C/C=C/Cl)n1 | 1,390,130,689 | [C][C][C][=C][N][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][/C][=C][/Cl][N][=Ring2][Ring1][=Branch1] |
CC(C)N(C)CC(=O)NCCCNCc1cc(F)ccc1C#N | 1,176,981,023 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][#N] |
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCSC[C@H]1CO | 543,195,271 | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][C][S][C][C@H1][Ring1][=Branch1][C][O] |
CCOCCOc1ccc(Br)cc1S(=O)(=O)Nc1cnn(C(F)F)c1 | 463,778,732 | [C][C][O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=Ring1][Branch2] |
CCNCCc1ncc([C@@H]2[C@H]3CCCO[C@H]32)o1 | 1,907,543,911 | [C][C][N][C][C][C][=N][C][=C][Branch1][N][C@@H1][C@H1][C][C][C][O][C@H1][Ring1][=Branch1][Ring1][#Branch1][O][Ring1][N] |
O=C1NCCN(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccccc1F | 1,475,132,060 | [O][=C][N][C][C][N][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C@@H1][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCN[C@H](c1nncc(C)c1C)[C@@H](N)CC | 1,900,236,462 | [C][C][N][C@H1][Branch1][=N][C][=N][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C@@H1][Branch1][C][N][C][C] |
NN[C@@H](c1ccccn1)c1sccc1F | 1,935,121,955 | [N][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][F] |
CCOC1CC(CNC[C@H]2CC(C)(C)O2)C1 | 1,988,407,556 | [C][C][O][C][C][C][Branch1][S][C][N][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=N] |
CN(CCNC(=O)C=C1CCC1)Cc1sncc1Br | 1,731,767,952 | [C][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][C][C][S][N][=C][C][=Ring1][Branch1][Br] |
C[C@@H]1C[C@H](N[C@H]2CC[C@H]3CCN[C@H]2C3)[C@@H](C)O1 | 721,794,502 | [C][C@@H1][C][C@H1][Branch1][#C][N][C@H1][C][C][C@H1][C][C][N][C@H1][Ring1][Branch2][C][Ring1][=Branch1][C@@H1][Branch1][C][C][O][Ring1][S] |
O=C(NCCCC1CC1)[C@@H]1CNCCSC1 | 1,938,838,840 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Ring1][C@@H1][C][N][C][C][S][C][Ring1][#Branch1] |
N[C@@H](CC1CC1)C(=O)N[C@H]1C[C@H]1c1ccccc1 | 310,774,640 | [N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCCOCCCn1c(-c2ccc3c(c2)OCCO3)nnc1N1C[C@H](C)C[C@@H](C)C1 | 1,302,212,785 | [C][O][C][C][O][C][C][C][N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][N][=C][Ring1][#C][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2] |
CCC(CC)CC(=O)NCc1cccc2c1CCN(CCCO)C2 | 1,424,142,689 | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][Branch1][C][C][C][O][C][Ring1][#Branch2] |
COC1(CCN[C@@H](C)[C@]2(C)CCN2C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1 | 1,979,579,908 | [C][O][C][Branch2][Ring1][=C][C][C][N][C@@H1][Branch1][C][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][N] |
CO[C@@H]1C[C@@H]2C[C@H](N[C@H](C)C3(CO)CC3)C[C@@H]21 | 1,909,283,847 | [C][O][C@@H1][C][C@@H1][C][C@H1][Branch1][#C][N][C@H1][Branch1][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C][C@@H1][Ring1][=N][Ring1][#C] |
C[C@]1(CS(=O)(=O)NCC[C@@H]2CC[C@@H]3C[C@H]23)CC1(Cl)Cl | 920,875,316 | [C][C@][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][C][Ring1][S][Branch1][C][Cl][Cl] |
COC(=O)CN(C)S(=O)(=O)N1CCCC[C@H]1[C@H](C)CO | 2,161,504,662 | [C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][C][C][O] |
C[C@H](c1ccccc1)[C@](C)(O)C(=O)NNC(=O)c1cc[nH]n1 | 855,357,265 | [C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1] |
CCCC[C@@H](C)C(=O)NCCCN(C)C(=O)[C@@]1(C)CCCOC1 | 1,283,534,317 | [C][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1] |
CCNCCc1ccc(CCNCC)cc1 | 390,063,147 | [C][C][N][C][C][C][=C][C][=C][Branch1][=Branch1][C][C][N][C][C][C][=C][Ring1][O] |
Cc1cn(C)nc1C(=O)[C@@]1(C(C)C)CCNC1 | 2,251,647,890 | [C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@][Branch1][=Branch1][C][Branch1][C][C][C][C][C][N][C][Ring1][Branch2] |
c1ccc([C@H]2CN[C@@H]2c2cnsn2)cc1 | 1,960,529,949 | [C][=C][C][=C][Branch1][=C][C@H1][C][N][C@@H1][Ring1][Ring2][C][C][=N][S][N][=Ring1][Branch1][C][=C][Ring1][#C] |
NN[C@H](Cc1ccc(I)cc1)[C@H]1CC12CCC2 | 1,944,529,365 | [N][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2] |
COCC[C@](C)(O)Cn1c([C@@H]2CCCCO2)nnc1N1CCO[C@@](C)(c2cnn(C)c2)C1 | 1,730,636,276 | [C][O][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][O][C@@][Branch1][C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=N] |
Cc1nsc(NC[C@H](C)NC(=O)c2c[nH]c(C(N)=O)c2)c1C#N | 1,108,391,812 | [C][C][=N][S][C][Branch2][Ring1][#Branch2][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2][C][#N] |
CCCN[C@H](c1ccccc1Br)[C@@H](O)c1cncn1C | 2,198,486,893 | [C][C][C][N][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C@@H1][Branch1][C][O][C][=C][N][=C][N][Ring1][Branch1][C] |
CC(C)OC[C@@H](N)Cc1nc(C(C)C)ns1 | 1,976,157,386 | [C][C][Branch1][C][C][O][C][C@@H1][Branch1][C][N][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][S][Ring1][Branch2] |