smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1nc3ncccn3n1)C2)[C@@H]1C[C@@]1(F)Cl | 1,782,285,434 | [O][=C][Branch2][Ring2][=Branch1][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][Ring2][Ring1][Branch1][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][F][Cl] |
F[C@@H]1CNC[C@@H]1COc1ncncc1Cl | 1,974,554,833 | [F][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][Cl] |
CC(C)OCC(=O)N[C@@H](CNC(=O)C(C)(C)CC(C)(C)C)C1CC1 | 1,372,383,479 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CC(C)[C@@H]1NCCC[C@H]1COCCCN(C)C | 2,303,006,060 | [C][C][Branch1][C][C][C@@H1][N][C][C][C][C@H1][Ring1][=Branch1][C][O][C][C][C][N][Branch1][C][C][C] |
NCc1cc(NC(=O)NC2CC2)ccc1F | 54,457,010 | [N][C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][F] |
CNCCc1cccc2c1C(C)=CS2(=O)=O | 258,061,759 | [C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][S][Ring1][=Branch1][=Branch1][C][=O][=O] |
CCOC(=O)N[C@@H](CNC(=O)C(=O)Nc1ccc(C)c(NS(C)(=O)=O)c1)CC(C)C | 774,112,776 | [C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)NC[C@]12CCC[C@H]1CN(CCCON1C(=O)c3ccccc3C1=O)C2 | 1,559,973,430 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][C][C][C][C@H1][Ring1][Branch1][C][N][Branch2][Ring1][=Branch1][C][C][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][#Branch1] |
C[C@@H]1C[C@@H]1[C@@H](C)NC(=O)[C@@](C)(N)C1CC1 | 1,928,778,725 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][N][C][C][C][Ring1][Ring1] |
CN(C)C1(CNC(=O)C(=O)N2CCC[C@@H](Oc3ncccc3F)C2)Cc2ccccc2C1 | 506,425,409 | [C][N][Branch1][C][C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][O][O][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N] |
COC1CC(CC[C@]2(C(=O)O)C[C@@H](F)CN2)C1 | 2,013,802,345 | [C][O][C][C][C][Branch2][Ring1][Ring2][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch2][C][Ring1][#C] |
CON(C)C(=O)[C@@H](C)NC(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F | 864,077,842 | [C][O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
O=C(CCc1ccccc1Cl)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NNC(=O)C3)C[C@@H]21 | 1,786,602,387 | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=N][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][P] |
Cc1cc(C(=O)N2CCN(CCc3ccccc3)CC2)c(N)cc1F | 1,135,891,515 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Branch1][C][N][C][=C][Ring2][Ring1][#Branch1][F] |
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N1C[C@H]2C(CO)[C@@H]2C1 | 1,885,531,842 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C@H1][C][Branch1][Ring1][C][O][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
CCc1nc(C(=O)N2CC3(CCCN3C(=O)[C@H](Cc3cccc(F)c3)NC(C)=O)C2)co1 | 1,847,012,546 | [C][C][C][=N][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][S][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Branch1][C][C][=O][C][Ring2][Ring1][#Branch1][=C][O][Ring2][Ring1][=C] |
CC[C@H]1CN(c2cnc(C)nc2)[C@@H](C(C)C)CN1 | 384,176,471 | [C][C][C@H1][C][N][Branch1][N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][N][Ring1][S] |
COc1ccc(C(=O)N[C@@H](C)[C@H](C)NC(=O)c2ccc(C)o2)cc1C | 1,382,714,702 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C] |
Nc1cccc(N2CC[C@H]3NCCC[C@@H]3C2)c1 | 2,016,909,767 | [N][C][=C][C][=C][C][Branch1][#C][N][C][C][C@H1][N][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][S] |
CC[C@H](NC)[C@H](C)O[C@H]1CCN(C)C1 | 1,894,992,178 | [C][C][C@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][C][O][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
CCC[C@@](CN)(OC[C@H]1CC1(C)C)C(=O)O | 1,992,225,430 | [C][C][C][C@@][Branch1][Ring1][C][N][Branch1][N][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][O] |
CCn1cnnc1[C@H](N)CN(CC1CCCC1)C(=O)OC(C)(C)C | 2,250,559,082 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C@H1][Branch1][C][N][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(C(=O)OC(C)(C)C)C1CC(C(=O)NCCOC2CCCC2)C1 | 858,648,444 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C] |
CC(C)CN(C[C@@H](O)c1nccn2nccc12)C(=O)OC(C)(C)C | 2,002,900,470 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][C@@H1][Branch1][C][O][C][=N][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CNS(=O)(=O)c1ccc(S(=O)(=O)N2CC3(CCCCC3)[C@@H]2c2ccccc2)cc1 | 1,212,095,781 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] |
CC(=O)N1CC[C@@]2(CNC(=O)C[C@H]3CCC(F)(F)C3)CCC[C@@H]12 | 1,414,409,968 | [C][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][P] |
CCc1nc(C)cc(OC[C@@H](C)CNC)n1 | 1,983,176,032 | [C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][#Branch2][O][C][C@@H1][Branch1][C][C][C][N][C][=N][Ring1][=C] |
CCn1ncc(C(=O)N[C@H](C)[C@@H](C)NC/C(Cl)=C/Cl)c1C | 1,368,877,009 | [C][C][N][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][/C][Branch1][C][Cl][=C][/Cl][=C][Ring2][Ring1][C][C] |
CC[C@@H](C)[C@@H](N)C(=O)OC[C@@H]1CC2CC1C2 | 2,246,226,803 | [C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C][Ring1][Branch1][C][Ring1][Ring2] |
C=CCOC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)OC | 435,942,602 | [C][=C][C][O][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C] |
OB(O)c1ccc(CN[C@@H]2C[C@H]3CCCCN3C2)cc1 | 585,046,420 | [O][B][Branch1][C][O][C][=C][C][=C][Branch1][S][C][N][C@@H1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring1][P] |
C[C@H](C#N)C(=O)NCCN(C)C(=O)c1ccnn1C1CCCC1 | 1,528,596,087 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
C[C@H](NC(=O)C(C)(C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)c1nc2ccccc2[nH]1 | 806,314,581 | [C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
CC1(C)CN(CC[C@H]2CNCC23CC3)CCO1 | 2,251,347,822 | [C][C][Branch1][C][C][C][N][Branch1][=C][C][C][C@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][C][O][Ring1][S] |
CNC(=O)C(C#N)=c1sc(=Cc2ccc(Br)s2)c(=O)n1-c1ccc(C)c(F)c1 | 514,491,027 | [C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][S][C][=Branch1][N][=C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] |
Cc1ccc(-n2nnc(CC(=O)N[C@@H](c3nc(-c4cccnc4)no3)C(C)C)c2C)cc1 | 524,376,216 | [C][C][=C][C][=C][Branch2][Ring2][=N][N][N][=N][C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][C][C][=C][Ring2][Ring1][#C] |
Cc1nn(C)c(Br)c1CN1CCCC[C@@H]1CNC1CC1 | 2,185,798,969 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][C][Ring1][Ring1] |
Cc1ncc(COC(C)(C)[C@H]2CCCN2)n1C | 2,004,692,040 | [C][C][=N][C][=C][Branch1][P][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][N][Ring1][Branch1][N][Ring1][#C][C] |
OC[C@H]1C[C@H](NCC2([C@H]3CCCCO3)CC2)C1 | 2,000,461,211 | [O][C][C@H1][C][C@H1][Branch2][Ring1][C][N][C][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#C] |
COc1nc(OC)c([C@H](O)c2csc(C(F)(F)F)n2)s1 | 2,144,132,594 | [C][O][C][=N][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][S][Ring2][Ring1][C] |
CCn1nc(C)c(C(=O)N[C@@H](C)CCN[C@@H]2CCNC2=O)n1 | 1,367,644,244 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C@@H1][C][C][N][C][Ring1][Branch1][=O][=N][Ring2][Ring1][Ring2] |
C#CCCCC(=O)NCC[C@@H]1CCN(C(=O)c2ncccn2)C1 | 1,060,214,220 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] |
CCN(CC)C(=O)C1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)OC)CC1 | 58,956,406 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][=Branch1] |
C[C@@H](NC(=O)N1CC(OCCCOc2ccccc2)C1)C(=O)N1c2ccccc2C[C@H]1C | 1,635,325,339 | [C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][Branch1][=C][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C] |
O=C(O)[C@]1(NCC2CN(Cc3ccccc3)C2)CC[C@H]2CCC[C@@H]21 | 2,304,814,029 | [O][=C][Branch1][C][O][C@][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring2][Ring1][Branch1] |
CCC(CC)C(=O)O[C@H]1CC(=O)N(C)[C@H]1C | 806,067,886 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][#Branch1][C] |
O=C(CCCn1cccc1)NC[C@H]1CCCN(C[C@H]2CCCCO2)C1 | 1,370,787,366 | [O][=C][Branch1][O][C][C][C][N][C][=C][C][=C][Ring1][Branch1][N][C][C@H1][C][C][C][N][Branch1][#Branch2][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=N] |
O=S(=O)(c1cccnc1OCC(F)F)N1CCOc2c(Br)cccc2C1 | 1,211,724,848 | [O][=S][=Branch1][C][=O][Branch1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][N][C][C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N] |
N#Cc1cccc(NNC(=O)c2ccccc2Cn2cccn2)c1 | 748,032,582 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] |
CCN(C[C@@H](N)c1cccc(C2CCCC2)c1)C(=O)OC(C)(C)C | 2,251,252,581 | [C][C][N][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCn1ncc([C@H](F)[C@H]2CCNC2(C)C)n1 | 1,900,940,827 | [C][C][N][N][=C][C][Branch1][S][C@H1][Branch1][C][F][C@H1][C][C][N][C][Ring1][Branch1][Branch1][C][C][C][=N][Ring1][=C] |
Cc1nc2ccccc2n1C[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1Br | 485,248,737 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Br] |
Cc1ccc2ncc(C(=O)NC[C@@H]3CNC[C@@H]3O)c(=O)n2c1 | 262,267,667 | [C][C][C][=C][C][=N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][O][C][=Branch1][C][=O][N][Ring1][P][C][=Ring2][Ring1][Branch1] |
CN(C[C@H]1CCCNC1)C(=O)c1cccn1C | 234,354,660 | [C][N][Branch1][#Branch2][C][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C] |
C=CCCCC(=O)NC[C@@H]1COCCN1C(=O)c1ccccn1 | 1,061,829,541 | [C][=C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] |
N#C[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cccc(C(F)F)c2)CCO1 | 1,620,356,129 | [N][#C][C@H1][C][N][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][C][C][O][Ring2][Ring1][N] |
COc1ccc([C@@H](C)N[C@@H](CO)Cc2ccccc2)cc1NC(C)=O | 158,290,590 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][N][C@@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N][C][Branch1][C][C][=O] |
CC#CCN1C[C@H]2[C@@H](C1)OCCN2C(=O)[C@H](C)NC(=O)C1CCC1 | 1,219,075,415 | [C][C][#C][C][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][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] |
CCCCC(=O)N(C)C[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 | 1,371,818,620 | [C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1] |
O=C1CCC2=C(CCN(Cc3nnc(-c4ccc(Cl)cc4)o3)C2)N1 | 852,301,786 | [O][=C][C][C][C][=C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] |
CC[C@H](N)[C@H](Oc1ccc(Br)cc1C)c1ccsc1 | 63,061,645 | [C][C][C@H1][Branch1][C][N][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][=C][S][C][=Ring1][Branch1] |
O=C(Cc1cccc(O)c1)N1CC2(F)CC1C2 | 1,974,272,733 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][Branch1][C][F][C][C][Ring1][=Branch1][C][Ring1][Branch1] |
CC(C)(C(=O)N[C@@H](C(=O)O)C(C)(C)F)C1CC1 | 2,005,931,942 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][F][C][C][C][Ring1][Ring1] |
CC(=O)NCCNC(=O)CCC(=O)N1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1 | 555,611,552 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@][Ring1][Branch1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring2][Ring1][Ring1] |
CCC(C)(C)CCS(=O)(=O)N1CCC[C@H](CNC(=O)C(C)C)C1 | 866,704,814 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][=N] |
CN[C@@H]1CCN(CCOC)[C@]12C[C@@H]1C[C@@H](OCc3ccccc3)C[C@H]12 | 2,070,316,339 | [C][N][C@@H1][C][C][N][Branch1][Branch1][C][C][O][C][C@][Ring1][=Branch2][C][C@@H1][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][Ring1][#C] |
O=C(N[C@@H]1CCCC[C@H]1CNCCc1ccccc1)c1cccnn1 | 1,699,487,970 | [O][=C][Branch2][Ring1][=Branch1][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=N][Ring1][=Branch1] |
Cc1c(N)cccc1[C@@H](O)C[C@H]1[C@@H]2COC[C@@H]21 | 2,015,098,554 | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][C@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1] |
CC1(C)C[C@H](N)CN1c1ccc2cccnc2n1 | 2,219,411,694 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
Cc1cocc1C(=O)N[C@H](CNC(=O)C1(C(F)F)CCC1)C1CC1 | 1,524,504,186 | [C][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CN[C@H](c1cc(OC)ncn1)[C@H]1C[C@@H]2CC[C@H]1O2 | 2,308,640,118 | [C][N][C@H1][Branch1][=N][C][=C][C][Branch1][Ring1][O][C][=N][C][=N][Ring1][Branch2][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CNCc1nc(N(C)C[C@H](C)COC)oc1C | 2,001,634,117 | [C][N][C][C][N][=C][Branch1][=N][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][O][C][O][C][=Ring1][=N][C] |
COC[C@@H]1CCCCN1C[C@@H]1CCCC(=O)N1 | 1,969,904,687 | [C][O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C@@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1] |
CC(C)OCc1ccccc1CNC(=O)CSCc1ccc(Br)cc1F | 64,907,038 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] |
Clc1cccc([C@@H](Cc2cccnc2)NCc2ccc(COC3CCOCC3)cc2)c1 | 426,022,723 | [Cl][C][=C][C][=C][C][Branch2][Ring2][Ring1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][O][C][O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][=C] |
CCCN1CCC[C@@H](CNC(=O)CNS(=O)(=O)NC)C1 | 1,491,113,327 | [C][C][C][N][C][C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Ring1][P] |
CC[C@@H]1CCOC[C@@H]1N[C@@H]1CCN[C@H]2CC[C@@H]21 | 2,008,448,077 | [C][C][C@@H1][C][C][O][C][C@@H1][Ring1][=Branch1][N][C@@H1][C][C][N][C@H1][C][C][C@@H1][Ring1][Ring2][Ring1][Branch2] |
CC[C@H]1CN(c2nnc(C)n2CCc2ccc(Br)s2)CCN1CCOC | 1,306,394,619 | [C][C][C@H1][C][N][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][O][C] |
CCCc1nn(Cc2sncc2Br)cc1CNC | 716,720,412 | [C][C][C][C][=N][N][Branch1][#Branch2][C][C][S][N][=C][C][=Ring1][Branch1][Br][C][=C][Ring1][N][C][N][C] |
C[C@@H]1CSC[C@]1(O)c1nsc(C2CC2)n1 | 1,959,633,969 | [C][C@@H1][C][S][C][C@][Ring1][Branch1][Branch1][C][O][C][=N][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
Cn1cnc([C@]2(C)CCC[C@H](CO)O2)c1 | 709,911,668 | [C][N][C][=N][C][Branch1][S][C@][Branch1][C][C][C][C][C][C@H1][Branch1][Ring1][C][O][O][Ring1][=Branch2][=C][Ring1][=C] |
CC(C)[C@H](CCO)N[C@H]1CCNCC[C@H]1C | 1,991,583,415 | [C][C][Branch1][C][C][C@H1][Branch1][Ring2][C][C][O][N][C@H1][C][C][N][C][C][C@H1][Ring1][#Branch1][C] |
COC(=O)C1([C@@H]2COC[C@H]2O)CCCCC1 | 1,894,651,779 | [C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][C][C][C][C][C][Ring1][N] |
COC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)c(Br)cc1N | 311,402,917 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][N][Branch1][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][=C][Branch1][C][Br][C][=C][Ring1][=C][N] |
Cc1ncc(CNCC[C@H](C)NC(=O)[C@@H]2CCc3cc(F)ccc32)o1 | 1,320,502,472 | [C][C][=N][C][=C][Branch2][Ring1][=C][C][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][O][Ring2][Ring1][Branch2] |
Cc1nc2nc(N)nn2c(C)c1CCC(=O)N[C@@H]1CC(=O)N(c2ccc(Cl)c(F)c2)C1 | 500,617,946 | [C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C] |
CC[C@@H](COCc1cnns1)NC | 1,881,703,253 | [C][C][C@@H1][Branch1][O][C][O][C][C][=C][N][=N][S][Ring1][Branch1][N][C] |
CCN(CC)S(=O)(=O)N1CCN(Cc2cc(C(=O)OC)ccc2Br)CC1 | 1,175,419,083 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][Br][C][C][Ring2][Ring1][C] |
C=CCCC(=O)N1C[C@H](CNC(=O)c2occ3c2CCOC3)[C@@H](O)C1 | 1,081,622,086 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][O][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring1] |
Cc1nc(N)cc(N2CC[C@](C)(C(F)F)C2)n1 | 2,006,151,773 | [C][C][=N][C][Branch1][C][N][=C][C][Branch2][Ring1][C][N][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][=N][Ring1][S] |
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccc(CN2CCOC2=O)cc1 | 917,786,167 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][=N] |
CC(C)Oc1ccc(-c2csc(NC(=O)[C@@H]3CCC(=O)N(C)[C@@H]3c3ccccc3)n2)cc1 | 487,090,333 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][S][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
N[C@@H](CCSCc1cc(Cl)c2c(c1)OCCCO2)C(=O)O | 37,736,557 | [N][C@@H1][Branch2][Ring1][=Branch2][C][C][S][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][C][=Branch1][C][=O][O] |
CCCc1nocc1CNC=CC(=O)O | 1,932,340,417 | [C][C][C][C][=N][O][C][=C][Ring1][Branch1][C][N][C][=C][C][=Branch1][C][=O][O] |
C1C[C@H](CNC[C@@H]2C[C@H]2C2CCOCC2)CN1 | 1,910,647,653 | [C][C][C@H1][Branch1][P][C][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1][C][N][Ring1][P] |
CCN(C(=O)CN1CCC[C@H](COC)C1)c1c(O)nc(=O)n(Cc2ccccc2)c1N | 499,028,875 | [C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][C][C][C@H1][Branch1][Ring2][C][O][C][C][Ring1][=Branch2][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][N] |
COc1c[nH]c(=Nn2c(C)ccc2C)cn1 | 2,243,089,057 | [C][O][C][=C][NH1][C][=Branch1][=N][=N][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][Ring1][=C] |
N[C@@H]1COC[C@H]1CNC[C@@H]1[C@H]2CCCCC[C@H]21 | 2,002,175,459 | [N][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][N][C][C@@H1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][Branch2] |
CN(C)CCNC(=O)Cn1cc(NC(=O)C(=O)N2CCC[C@H]2c2cccc(Cl)c2)cn1 | 490,381,184 | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1] |
CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C[C@@H]1CCCO1 | 1,850,440,937 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][O][Ring1][Branch1] |