smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cn1ncc([C@@H](O)CC(F)(F)F)c1F | 2,209,713,766 | [C][N][N][=C][C][Branch1][=C][C@@H1][Branch1][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][F] |
CCC[C@H](CN)CN1C[C@@](C)(CO)CC1(C)C | 2,022,106,967 | [C][C][C][C@H1][Branch1][Ring1][C][N][C][N][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][Branch1][C][C][C] |
CC[C@](C)([C@@H](C)NC)N1CC(CN(C)C)C1 | 382,241,076 | [C][C][C@][Branch1][C][C][Branch1][#Branch1][C@@H1][Branch1][C][C][N][C][N][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Ring1][Branch2] |
O=C1C[C@H](N[C@H]2CCO[C@@]3(CCSC3)C2)CCN1c1ccccc1 | 248,821,950 | [O][=C][C][C@H1][Branch2][Ring1][C][N][C@H1][C][C][O][C@@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][C][C][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1noc(C2CCN(C(=O)C(=O)Nc3cc(N4CCNC4=O)ccc3Cl)CC2)n1 | 490,047,349 | [C][C][=N][O][C][Branch2][Ring2][=Branch2][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl][C][C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][=N] |
CCN(CC12CC(N)(C1)[C@H](C)O2)C1CCC1 | 2,243,115,727 | [C][C][N][Branch2][Ring1][Ring2][C][C][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][Branch1][C@H1][Branch1][C][C][O][Ring1][Branch2][C][C][C][C][Ring1][Ring2] |
C[C@@H](NC=O)C(=O)N1CC2(CCCN2C(=O)c2cc(Br)cnc2Cl)C1 | 1,844,410,247 | [C][C@@H1][Branch1][Ring2][N][C][=O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][C] |
CNC(=O)C[C@@H]1SC(=Nc2ccc(OC)nc2)N(CCc2cc(OC)ccc2OC)C1=O | 726,888,751 | [C][N][C][=Branch1][C][=O][C][C@@H1][S][C][=Branch1][=C][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][N][Branch1][P][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][#Branch2][=O] |
C[C@H]1CCC[C@]1(C)C(=O)N(C)CCN(C)Cc1ccc(CO)cc1 | 1,392,318,107 | [C][C@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] |
CCO[C@H](CN1CC[C@@H]2[C@H]1CCCN2C(=O)C(C)(C)F)C1CC1 | 1,421,631,915 | [C][C][O][C@H1][Branch2][Ring1][O][C][N][C][C][C@@H1][C@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][C][C][Ring1][Ring1] |
CN(CCNC(=O)CC[C@H]1CCOC1)CC[C@H]1CCCC1(F)F | 1,442,374,861 | [C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F] |
CCC[C@H](OCC)C(=O)N[C@@H]1c2sccc2OC(C)(C)[C@H]1O | 1,362,833,022 | [C][C][C][C@H1][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][S][C][=C][C][=Ring1][Branch1][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][O][O] |
CN(CCCNCc1nncs1)C(=O)c1ccc(Cl)c(F)c1 | 1,322,710,783 | [C][N][Branch1][=N][C][C][C][N][C][C][=N][N][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] |
COc1cc(C(=O)NC2(c3ccc(NC(=O)C4=NN(c5ccccc5)C(=O)C4)cc3)CCC2)ccc1C | 1,788,673,693 | [C][O][C][=C][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2... |
CC1(CO[C@H]2CCNC3(CCC3)C2)COC1 | 1,992,283,697 | [C][C][Branch2][Ring1][C][C][O][C@H1][C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][O][C][Ring1][#C] |
CCC[C@@](CN)(OC[C@@](C)(CC)OC)C(=O)O | 1,919,380,822 | [C][C][C][C@@][Branch1][Ring1][C][N][Branch1][=N][O][C][C@@][Branch1][C][C][Branch1][Ring1][C][C][O][C][C][=Branch1][C][=O][O] |
CCc1nc([C@H](NN)[C@H]2CCC[C@H]2F)co1 | 1,982,619,242 | [C][C][C][=N][C][Branch1][=C][C@H1][Branch1][Ring1][N][N][C@H1][C][C][C][C@H1][Ring1][Branch1][F][=C][O][Ring1][=C] |
NS(=O)(=O)c1ccc(NCC(=O)Nc2cc(F)cc(N3CCOCC3)c2)c(F)c1 | 1,542,476,702 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2] |
CCC(C)(C)CC(=O)N1CC[C@@H]1CNC(=O)[C@H]1Cc2ccccc21 | 1,393,442,268 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2] |
CCN([C@H]1CCS(=O)(=O)C1)[C@@]1(CN)CCN2CC[C@H]1C2 | 387,301,716 | [C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C@@][Branch1][Ring1][C][N][C][C][N][C][C][C@H1][Ring1][=Branch2][C][Ring1][Branch1] |
CC(=O)N[C@@H](C(=O)N1CCO[C@]2(CCN(C(=O)c3cc4cnccc4[nH]3)C2)C1)C(C)(C)C | 1,778,673,952 | [C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][O][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][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
C#CCn1ccc(CN(CC)C(=O)NCC2(N(C)C)CC2)n1 | 922,997,292 | [C][#C][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] |
CCOc1cccc(CN2C[C@H]3[C@H](CNC(=O)C(C)(C)CC)[C@H]3C2)n1 | 1,394,307,313 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][C@H1][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] |
COc1ccccc1-c1cccc(NC(=O)N2C[C@H]3CCN(Cc4ccccc4)C[C@@H]3C2)c1 | 519,675,299 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][C][Ring1][S][=C][Ring2][Ring1][=Branch2] |
CN([C@@H]1CC[C@@H]2CCC[C@H]21)[C@H](CN)C1(NC(=O)OC(C)(C)C)CC1 | 1,949,768,820 | [C][N][Branch1][=N][C@@H1][C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][C@H1][Branch1][Ring1][C][N][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O] |
Cc1c[nH]c(C(=O)N(C)C2CN([C@@H](C)C(=O)NC(N)=O)C2)n1 | 1,421,081,000 | [C][C][=C][NH1][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][#C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][Ring1][N][=N][Ring2][Ring1][Branch1] |
C[C@@H](CC(=O)N(C)[C@H](C)CNC(=O)c1ccnn1C1CCC1)C1CC1 | 1,382,990,081 | [C][C@@H1][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1] |
CN1CCC[C@H](CNC(=O)CCC23CC(CN2)C3)[C@H]1c1cccs1 | 870,892,366 | [C][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Branch1][C][N][Ring1][Branch1][C][Ring1][=Branch1][C@H1][Ring2][Ring1][C][C][=C][C][=C][S][Ring1][Branch1] |
CN(C1CCC(C)(F)CC1)[C@@](C)(CNC(=O)OC(C)(C)C)C(=O)O | 2,306,546,720 | [C][N][Branch1][#C][C][C][C][C][Branch1][C][C][Branch1][C][F][C][C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
CCC(=O)N1CC(C)(C)CC[C@@H]1CNC(=O)CCc1ccccn1 | 1,446,210,727 | [C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
COc1ccc2c(c1)c(/C=C1/SC(=S)N(C[C@@H](c3ccccc3)N3CCCC3)C1=O)cn2C | 1,858,594,124 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Ring2][/C][=C][/S][C][=Branch1][C][=S][N][Branch2][Ring1][Ring2][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring1][=O][=C][N][Ring2][Ring1][O][C] |
CS[C@H]1C[C@H](NC(=O)N[C@@H]2CCN(C)[C@H]2c2ccc(F)cc2)C1 | 1,773,970,056 | [C][S][C@H1][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
O=C(/C=C/C(=O)NC1(c2ccc(NC(=O)Cn3cnnn3)cc2)CCC1)NCc1ccco1 | 1,788,263,468 | [O][=C][Branch2][Ring2][=Branch2][/C][=C][/C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][#C][C][C][C][Ring2][Ring1][Ring1][N][C][C][=C][C][=C][O][Ring1][Branch1] |
COc1cc(CC(=O)N2C[C@H](CBr)C[C@@H]2C)ccc1O | 2,172,357,429 | [C][O][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][Br][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Ring1][P][O] |
C1CN(C[C@H]2C[C@@H]3CC[C@H](C2)O3)[C@H]2CC[C@H]2N1 | 1,908,344,609 | [C][C][N][Branch1][S][C][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1][C@H1][C][C][C@H1][Ring1][Ring2][N][Ring1][P] |
CCN(CCNC(=O)c1c(C2CC2)cnn1C)C[C@@H]1CC[C@@H]2C[C@H]2C1 | 1,492,964,449 | [C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][N][Ring1][Branch2][C][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1] |
CN(CCN1C[C@H]2[C@H](C1=O)C2(F)F)C(C)(C)C | 2,018,012,204 | [C][N][Branch2][Ring1][Ring2][C][C][N][C][C@H1][C@H1][Branch1][Branch1][C][Ring1][Branch1][=O][C][Ring1][Branch1][Branch1][C][F][F][C][Branch1][C][C][Branch1][C][C][C] |
CN1CCC[C@@H](C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4ccc5nc[nH]c5c4)[C@H]3C2)C1 | 1,788,330,241 | [C][N][C][C][C][C@@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=C] |
CC(C)c1nc([C@@H](CO)NC(=O)c2ccn(C(C)(C)C)n2)cs1 | 898,378,460 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][N][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][=C][S][Ring2][Ring1][Ring2] |
Cc1nc(N2CC=C[C@@H](O)C2)sc1C | 1,956,275,781 | [C][C][N][=C][Branch1][N][N][C][C][=C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][S][C][=Ring1][N][C] |
CCO[C@@]1(c2nnc3n2CCCC[C@@H]3C2CCOCC2)CCOC1 | 952,883,894 | [C][C][O][C@@][Branch2][Ring1][#Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1][C][C][O][C][Ring2][Ring1][Branch1] |
Cc1cnccc1CCN1CCCNCC1 | 397,528,771 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][C][N][C][C][Ring1][#Branch1] |
COCC1CC2(CCN2C[C@@H]2CCN[C@@H]2C)C1 | 1,997,941,524 | [C][O][C][C][C][C][Branch1][#C][C][C][N][Ring1][Ring2][C][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C][C][Ring1][=C] |
Nc1nnc([C@H]2CCCN(C(=O)c3cccc(O)c3O)C2)o1 | 1,301,584,700 | [N][C][=N][N][=C][Branch2][Ring1][O][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring1][S][O][Ring2][Ring1][Branch1] |
Cc1nsc(C)c1CN(C)C1(CO)CC1 | 568,410,408 | [C][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1] |
CC(C)n1nccc1[C@@H](N)c1cn(C)cn1 | 300,800,477 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1] |
CCC[C@H](CC)C(=O)NCCCNC(=O)c1nc2ccccn2c1F | 1,293,494,666 | [C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][F] |
CC(=O)O[C@H](C)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCC1=C[C@H](C)OC1=O)C(=O)O | 14,920,178 | [C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch2][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C@H1][Branch1][C][C][O][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][O] |
COCc1cccc(C(=O)NC[C@H](C)NCC[C@@H]2CCCCO2)c1 | 1,376,834,630 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
CCCNC(=O)CNC[C@@H](NC(=O)[C@]1(C)CCNC1=O)C1CC1 | 1,723,333,593 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][=O][C][C][C][Ring1][Ring1] |
Cc1cc(F)cc(C(=O)N[C@H](CNC(=O)C2CC(C)C2)C2CC2)c1 | 1,454,127,187 | [C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
COc1ccnc(N2CCN(C(=O)C(=O)NC[C@@H](NC(=O)OC(C)(C)C)C3CC3)CC2)c1 | 793,653,259 | [C][O][C][=C][C][=N][C][Branch2][Ring2][=N][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C] |
CO[C@H](C)CCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 | 679,790,074 | [C][O][C@H1][Branch1][C][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][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
COC[C@H](N)CC(=O)[C@H]1CC[C@@H]2C[C@@H]2C1 | 1,957,509,946 | [C][O][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
C1CS[C@H](CNC[C@H]2CCNC2)C1 | 398,451,295 | [C][C][S][C@H1][Branch1][O][C][N][C][C@H1][C][C][N][C][Ring1][Branch1][C][Ring1][=N] |
C[C@@H]1CCC2(CC2)N(C[C@@H](N)c2cn(C)cn2)C1 | 2,049,878,162 | [C][C@@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][N][Branch1][S][C][C@@H1][Branch1][C][N][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring1][P] |
Cc1cccc(CCCN2CC[C@@H]2CNC(=O)C[C@@H]2CCCO2)c1 | 1,439,509,595 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] |
CC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)Nc2nc3c(s2)CN(CC)CC3)C1=O | 1,850,453,018 | [C][C][C@@H1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][Ring1][C][C][C][C][Ring1][=Branch2][C][Ring2][Ring1][#Branch2][=O] |
COC[C@@H](NC(=O)c1cccc(Br)n1)c1ccccc1 | 91,821,590 | [C][O][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C1CN(C2CC3(CNC3)C2)C[C@@]2(C1)CCOC2 | 2,011,941,417 | [C][C][N][Branch1][=C][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][C][Ring1][#Branch1][C][C@@][Branch1][Ring2][C][Ring1][=N][C][C][O][C][Ring1][=Branch1] |
CC1(N=c2[nH]ccc3cc(N)ccc23)CNC1 | 2,009,208,495 | [C][C][Branch2][Ring1][Ring1][N][=C][NH1][C][=C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][O][Ring1][#Branch1][C][N][C][Ring1][S] |
COC[C@H](C)N(C)[C@H](CN)C1(C)CC(C)C1 | 1,939,659,628 | [C][O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C@H1][Branch1][Ring1][C][N][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][=Branch1] |
COc1ccc(C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)S2)cc1OC | 254,340,449 | [C][O][C][=C][C][=C][Branch2][Branch1][#Branch2][C][=N][/N][=C][\N][C][=Branch1][C][=O][C@H1][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C][S][... |
CCOc1ccc(C(=O)N2CCCCC2)cc1NC(=O)c1ccccc1COC(C)(C)C | 774,137,827 | [C][C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C] |
C/C=C(\C)C(=O)NC[C@H]1CCCN1C(=O)COc1cc(C)cc(C)c1 | 1,529,233,510 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] |
Cc1ocnc1Cn1cc(Cl)ccc1=O | 1,962,226,634 | [C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=O] |
C1CN([C@H]2CC[C@@H]2CNC2CC2)CS1 | 1,892,103,443 | [C][C][N][Branch1][=C][C@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][C][C][Ring1][Ring1][C][S][Ring1][=C] |
CC[C@H]1C(=O)N(CC)CCN1C(=O)Cc1ccc(C2CCC2)cc1 | 1,361,374,301 | [C][C][C@H1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=C][Ring1][#Branch2] |
CCOCCCCNC[C@@](C)(COC)OC | 1,992,186,358 | [C][C][O][C][C][C][C][N][C][C@@][Branch1][C][C][Branch1][Ring2][C][O][C][O][C] |
C[C@@H]1[C@@H](NCCc2ncco2)C[C@H]2CC[C@H]1N2 | 2,301,083,650 | [C][C@@H1][C@@H1][Branch1][O][N][C][C][C][=N][C][=C][O][Ring1][Branch1][C][C@H1][C][C][C@H1][Ring1][#C][N][Ring1][Branch1] |
COCC(C)(C)CC(=O)NC[C@H]1CCCN1Cc1cccc(F)c1 | 1,442,809,022 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CC1(NC(=O)OC(C)(C)C)CC(NC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)(C(=O)O)C1 | 2,306,780,672 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch2][Ring1][N][N][C][C@@][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][=C] |
CC(=O)N(C)CCN1C[C@@H]2CC(F)(F)C[C@H]2C1 | 2,019,411,280 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
COC(=O)[C@H]1CC[C@H](OCc2ccncc2)C1 | 2,006,334,900 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N] |
C[C@@H]1C[C@@H](CN(C)CC2CC(=O)C2)CO1 | 1,960,694,320 | [C][C@@H1][C][C@@H1][Branch1][S][C][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][Ring1][Branch1][C][O][Ring1][=C] |
CC1(C)CC[C@H]1Oc1cncc(C(=O)O)n1 | 1,994,579,009 | [C][C][Branch1][C][C][C][C][C@H1][Ring1][Branch1][O][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2] |
CN[C@H](C[C@H]1CC[C@H]1OC)C1CCOCC1 | 1,987,299,868 | [C][N][C@H1][Branch1][#Branch2][C][C@H1][C][C][C@H1][Ring1][Ring2][O][C][C][C][C][O][C][C][Ring1][=Branch1] |
CC/C=C(\C)C(=O)N1CC=C(CNC(=O)c2cncc(CC)c2)CC1 | 1,701,948,345 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] |
CCn1nccc1CO[C@@]1(C)CNCC[C@@H]1C | 1,909,658,398 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][O][C@@][Branch1][C][C][C][N][C][C][C@@H1][Ring1][#Branch1][C] |
Cc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)Cc4cccc(F)c4F)CCO3)C2)nn1C | 1,839,981,436 | [C][C][=C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][O][Ring1][P][C][Ring2][Ring1][#Branch1][=N][N][Ring2][Ring1][=C][C] |
Cc1cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 | 10,233,466 | [C][C][=C][N][C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
Cn1cc(C(=O)[C@@]2(C)CC2(F)F)cn1 | 1,933,064,807 | [C][N][C][=C][Branch1][P][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][=N][Ring1][=N] |
NNc1cc(NC2[C@@H]3CCCC[C@@H]23)ncn1 | 393,811,819 | [N][N][C][=C][C][Branch1][=N][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1][=N][C][=N][Ring1][=C] |
Cc1c(N2C[C@H](CO)C3(CCC3)C2)cc[nH]c1=N | 2,043,421,434 | [C][C][=C][Branch2][Ring1][Ring1][N][C][C@H1][Branch1][Ring1][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch2][C][=C][NH1][C][Ring1][S][=N] |
CCCN(C(=O)C(=O)N[C@@H](C)c1ccc(SC(C)C)cc1)[C@H]1CCCc2cccnc21 | 553,467,577 | [C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] |
C[C@@H]1[C@@H](NC(=O)CC2(C)CC2)CCN1Cc1cc(CO)ccc1F | 1,440,491,940 | [C][C@@H1][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][C][N][Ring1][=N][C][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][F] |
CC(C)C[C@H](C)C[C@H](O)[C@H]1OCC[C@@H]1N | 703,376,793 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][O][C][C][C@@H1][Ring1][Branch1][N] |
O=C(O)[C@H](CN1CCCCCC1)[C@@H]1CCNC1 | 258,195,153 | [O][=C][Branch1][C][O][C@H1][Branch1][O][C][N][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][C][C][N][C][Ring1][Branch1] |
CCOC(=O)[C@H](CCN)c1oc(CC)nc1C | 259,844,072 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][C][O][C][Branch1][Ring1][C][C][=N][C][=Ring1][#Branch1][C] |
C=CCn1c(SCC(=O)NCC2CCCCC2)n[nH]c1=O | 163,566,589 | [C][=C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][=N][NH1][C][Ring1][P][=O] |
C[C@H](C1CC1)N(C)C(=O)/C=C/c1cnccn1 | 298,983,209 | [C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][C][=N][Ring1][=Branch1] |
Cc1ccc(NC(=O)C(=O)NC2CCN([C@@H](C)c3ccccc3)CC2)cc1S(N)(=O)=O | 606,092,345 | [C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] |
CNC(=O)Nc1cc(NC(=O)/C=C/C2(C)CCOCC2)ccc1F | 493,488,865 | [C][N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][C][C][O][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][F] |
Cc1cc(C)n2ncc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4C(=O)[C@H](C)Nc3cnccn3)c2n1 | 1,798,461,313 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][O][N][=Ring2][Ring1][S] |
CNC(=O)[C@H](C)N1CC([C@H](C)NC(=O)CCc2cnn(C)c2)C1 | 1,378,586,907 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][P] |
CCOC1CC2(C1)C[C@@H]2NCC=CC(=O)O | 1,911,774,478 | [C][C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@@H1][Ring1][Ring2][N][C][C][=C][C][=Branch1][C][=O][O] |
Cc1c[nH]ccc1=N[C@H](CN)C(F)(F)F | 401,716,209 | [C][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C@H1][Branch1][Ring1][C][N][C][Branch1][C][F][Branch1][C][F][F] |
COC1(CN(C)C[C@H](F)[C@@H]2CCOC2)CCC1 | 2,216,372,130 | [C][O][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][C@H1][Branch1][C][F][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][#C] |
CC(C)C[C@H](CN)CN[C@@H](C)c1ccn(C)n1 | 2,017,231,904 | [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][N][C][N][C@@H1][Branch1][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
C[C@H]1COC(C)(C)CN1CCCCC1CNC1 | 2,248,470,660 | [C][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][C][C][C][C][N][C][Ring1][Ring2] |