smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCC1CC(C(=O)[C@@H]2CCNC[C@@H]2OC)C1 | 1,979,819,433 | [C][C][C][C][C][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][N][C][C@@H1][Ring1][=Branch1][O][C][C][Ring1][=C] |
CCC(CC)C[C@H](CN)N1C[C@@H]2C[C@H]1CN2C | 1,908,898,285 | [C][C][C][Branch1][Ring1][C][C][C][C@H1][Branch1][Ring1][C][N][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C] |
CC(C)(C)OC(=O)N1CC[C@@]2(CCCC[C@H]2NC(=O)c2cn[nH]c2)C1 | 1,965,134,557 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][Ring2][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring2][Ring1][C] |
CCNS(=O)(=O)c1ccc(N)c(N[C@H](C)[C@@H](O)CO)c1 | 698,977,400 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][N][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][O][=C][Ring1][=C] |
C[C@@H]1CCC[C@H]1CC(=O)NC12CCN(CC1)C2 | 913,633,001 | [C][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@@H]1CCCN1c1nnc(C2CC2)n1CC(=O)Nc1ccc(F)cc1 | 1,395,883,721 | [C][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC(=O)NC1CCN(C(=O)c2ccc3c(c2)[C@H](CNC(=O)OC(C)(C)C)CCC3)CC1 | 1,125,541,394 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S][C][C][Ring2][Ring1][O] |
Cc1c(Br)cccc1CO[C@]1(C(=O)O)CCN[C@H](C)C1 | 2,283,649,850 | [C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][C@H1][Branch1][C][C][C][Ring1][#Branch2] |
C[C@H](CCNC(=O)OC(C)(C)C)Oc1nc2ccsc2c(=N)[nH]1 | 2,243,744,731 | [C][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=N][NH1][Ring1][#Branch2] |
CNC[C@@H](C)Cn1ncc(Cl)c1C | 70,630,482 | [C][N][C][C@@H1][Branch1][C][C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C] |
C[C@H]1C[C@@H](F)CN1C(=O)c1ccc2nn[nH]c2c1 | 2,042,197,569 | [C][C@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] |
CC(C)[C@@H]1C[C@H](NCc2nccn2C2CC2)CN1 | 2,321,257,918 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Branch1][#C][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][N][Ring1][#C] |
Cc1cc(Br)cc(NC(=O)N[C@H](C)Cn2cncn2)c1 | 275,012,476 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring1] |
CCc1cc(C[C@H](NN)C(F)F)n(CC)n1 | 229,803,632 | [C][C][C][C][=C][Branch1][N][C][C@H1][Branch1][Ring1][N][N][C][Branch1][C][F][F][N][Branch1][Ring1][C][C][N][=Ring1][=C] |
C[C@@H]1CN(c2nnc(-c3cccc4cccnc34)n2C[C@H]2CCCO2)C[C@]2(CCCOC2)O1 | 559,114,710 | [C][C@@H1][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][#C][C][C@H1][C][C][C][O][Ring1][Branch1][C][C@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][O][Ring2][Ring1][S] |
CNC[C@@H](CC(C)C)NC[C@H](OC)C1CC1 | 692,713,358 | [C][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1] |
N[C@@]1(C(=O)NC[C@@H]2CCC[C@@H]3C[C@H]23)CC[C@@H]2C[C@@H]21 | 2,309,081,403 | [N][C@@][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][P] |
C[C@H](CCNC(=O)Cc1cccc(F)c1)NC(=O)C1(CF)CCC1 | 1,448,662,473 | [C][C@H1][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1] |
CN[C@@H]1CCC[C@H]1S[C@@H]1CCOC1 | 703,103,192 | [C][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][S][C@@H1][C][C][O][C][Ring1][Branch1] |
C[C@@H](CNC(=O)C1CC=CC1)N(C)CCCOc1ccc(F)cc1 | 1,734,031,309 | [C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCS(=O)(=O)C[C@@H](C)N(C)C(=O)NCc1ccc(C(F)F)cc1 | 184,466,000 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][=Branch2] |
C[C@@]1(F)CCCN(C(=O)C(=O)Nc2cccc(N3CCCCC3)c2)C1 | 835,390,962 | [C][C@@][Branch1][C][F][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Branch2] |
C[C@@H]1CN(c2nnc(-c3ccc(-n4cnnn4)cc3)n2CC(=O)NCC(F)(F)F)C[C@H]1C | 1,693,793,180 | [C][C@@H1][C][N][Branch2][Ring2][O][C][=N][N][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][Ring1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C@H1][Ring2][Ring1][=C][C] |
COc1ccc(-c2ncc(CC(=O)O)n2C)cc1 | 108,250,926 | [C][O][C][=C][C][=C][Branch1][P][C][=N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][C][=C][Ring1][S] |
NC(=O)CC(=O)NC[C@H](O)CNC(=O)c1cc2sccc2[nH]1 | 1,501,470,143 | [N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2] |
O=C([C@@H]1[C@H]2Cc3cc(Br)ccc3[C@@H]21)N1CCOCC12CC2 | 632,917,937 | [O][=C][Branch2][Ring1][Ring2][C@@H1][C@H1][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][#Branch2][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][Ring1] |
C=C(C)[C@@H](CC(=O)N1CCO[C@@H]2CN(CCCO)C[C@@H]21)OCC | 1,218,049,903 | [C][=C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][N][Branch1][Branch1][C][C][C][O][C][C@@H1][Ring1][=Branch2][Ring1][=N][O][C][C] |
C[C@H](CNCC(=O)NC1CCCC1)NC(=O)C[C@H]1CCC(=O)N1 | 1,483,174,615 | [C][C@H1][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] |
CCc1cccc2c(CC(=O)N[C@@H]3CCC4(C3)OCCO4)c[nH]c12 | 1,416,968,252 | [C][C][C][=C][C][=C][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][=C][NH1][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] |
CSCC[C@H](NC(=O)COc1ccccc1)C(=O)Nc1cc(F)c(O)cc1Cl | 1,636,515,605 | [C][S][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][O][C][=C][Ring1][Branch2][Cl] |
Cc1cc(/C(O)=C(/C(=S)Nc2ccccc2)[n+]2c(C)ccc(O)c2Cl)c(C)s1 | 777,511,025 | [C][C][=C][C][Branch2][Ring2][Ring2][/C][Branch1][C][O][=C][Branch1][=C][/C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][Cl][=C][Branch1][C][C][S][Ring2][Ring1][O] |
CCc1nn(C)c(CN(C)[C@@H]2CCC(=O)[C@@H]2C)c1Br | 1,877,255,213 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][P][C][N][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][=C][Ring1][S][Br] |
CCc1cc(C(=O)N[C@@H](C)[C@H](C)NC(=O)CCCC(C)C)c(C)nn1 | 1,426,474,037 | [C][C][C][=C][C][Branch2][Ring1][O][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][C][=C][Branch1][C][C][N][=N][Ring2][Ring1][#Branch1] |
Cn1nccc1CCNC[C@@H]1CCC[C@@H]1NC(=O)CC(C)(C)C1CC1 | 1,667,724,796 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1] |
CN1C[C@@H]2[C@@H](CC[C@@]2(CN)N2CCC[C@@H]3C[C@@H]32)C1 | 1,917,127,315 | [C][N][C][C@@H1][C@@H1][Branch2][Ring1][Branch1][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][N][N][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C][Ring1][P] |
COCCC(=O)N(C)C[C@H](C)NC(=O)C(=O)N1CC[C@H](C)C1 | 1,572,229,127 | [C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
O=C(NCCCCc1nc(-c2cccnc2)cs1)c1ccc(-c2ccc(F)cc2)s1 | 524,653,813 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N] |
C[C@@H](CNCC[C@@H]1CCCO1)N(C)C(=O)CCc1ccccc1F | 1,482,363,341 | [C][C@@H1][Branch1][N][C][N][C][C][C@@H1][C][C][C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCCCNC(=O)CC[S@](=O)Cc1ccc(Oc2cccc(Cl)c2Cl)cc1 | 462,984,334 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][S@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C] |
C[C@H](C#N)S(=O)(=O)NCc1cc(N(C)C)nc2ccccc12 | 416,410,838 | [C][C@H1][Branch1][Ring1][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] |
C[C@@H](F)CN1CCSC[C@H]1CCO | 1,881,793,832 | [C][C@@H1][Branch1][C][F][C][N][C][C][S][C][C@H1][Ring1][=Branch1][C][C][O] |
CCc1cc(CC)nc(N[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)n1 | 342,107,022 | [C][C][C][=C][C][Branch1][Ring1][C][C][=N][C][Branch2][Ring1][#Branch2][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][=C][=N][Ring2][Ring1][#Branch1] |
CN(Cc1cc(F)cc(F)c1)C[C@@H](O)CN(C)C(=O)CC(C)(C)C | 1,382,450,168 | [C][N][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(C(=O)O)c(N[C@H]2CC[C@@H]2CO)n1 | 2,213,373,494 | [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][#Branch2][N][C@H1][C][C][C@@H1][Ring1][Ring2][C][O][=N][Ring1][S] |
CCCN(CC(=N)NO)C(=O)[C@@H]1CC[C@@H]2C[C@H]21 | 1,996,321,719 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=N][N][O][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1] |
CNC[C@H](C)CN(C)C[C@@]12COC[C@H]1C2(F)F | 1,998,710,408 | [C][N][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C@@][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][Branch1][C][F][F] |
C[C@H]1COCCN(C[C@@H](C)Cn2ccnc2)C1 | 2,003,649,148 | [C][C@H1][C][O][C][C][N][Branch1][=C][C][C@@H1][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][S] |
CC(C)(C)OC(=O)NC[C@]12CC[C@@H]1CCCN2C(=O)C1=NN(c2ccccc2)C(=O)CC1 | 1,536,558,352 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][C][C][C@@H1][Ring1][Ring2][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][=N] |
Cc1cnc(COC(=O)/C(C#N)=C/c2cn(CCC#N)nc2-c2ccccc2)o1 | 741,821,561 | [C][C][=C][N][=C][Branch2][Ring2][C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][N][Branch1][Branch1][C][C][C][#N][N][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][N] |
CCCN1C[C@H](c2cc(C)ns2)[C@@H](O)C1 | 1,935,148,472 | [C][C][C][N][C][C@H1][Branch1][O][C][=C][C][Branch1][C][C][=N][S][Ring1][=Branch1][C@@H1][Branch1][C][O][C][Ring1][N] |
COCc1nc([C@H]2C[C@]2(C)CN)cs1 | 1,952,758,947 | [C][O][C][C][=N][C][Branch1][O][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][N][=C][S][Ring1][O] |
C/C=C(\C)C(=O)N[C@H]1CC[C@H](NCC(=O)NC2CCC(C)CC2)CC1 | 1,495,446,810 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
N[C@@H]1C[C@@]2([C@H](O)c3cncc(C(F)F)c3)C[C@@H]12 | 2,307,932,826 | [N][C@@H1][C][C@@][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][C][C@@H1][Ring1][S][Ring1][=C] |
CC(C)(C)[C@H](O)C(=O)N1CC[C@@]2(CN(C(=O)C#CC3CC3)CCN2C(=O)OCc2ccccc2)C1 | 1,828,571,901 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring2][Ring1][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C][N][Ring1][=N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O] |
CN(C/C=C/C(C)(C)N)Cc1cnn(C2CC2)c1 | 2,036,173,874 | [C][N][Branch1][N][C][/C][=C][/C][Branch1][C][C][Branch1][C][C][N][C][C][C][=N][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2] |
C[C@H](CCc1cccnc1)NCCOCCF | 866,394,869 | [C][C@H1][Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][F] |
CC(C)(C)OC(=O)N1CC[C@@H](NCC23CCCN2CCC3)[C@@H]1C1CC1 | 2,067,953,292 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][N][C][C][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Branch2][C@@H1][Ring1][#C][C][C][C][Ring1][Ring1] |
CC[C@](C)(CN)NC(=O)c1nc(C)ccc1F | 2,246,641,460 | [C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F] |
CCN(CC(F)(F)F)C(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 | 462,720,138 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][P] |
N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1C(F)(F)C12CC2 | 1,946,570,183 | [N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch1][C][C][Ring1][Ring1] |
CC[C@@H](CNC(=O)[C@@H]1CCCc2cccnc21)NC(=O)CC1(C)CC1 | 1,416,277,700 | [C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
O=C(Nc1cccc2ncnc(O)c12)C1(C(F)(F)F)CCOCC1 | 1,434,353,826 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][O][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][O][C][C][Ring1][#Branch2] |
O=C(NCCCNC(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1O[C@H]1CCOC1 | 470,307,409 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][C][O][C][Ring1][Branch1] |
O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N[C@H]1CCc2c(F)cccc21 | 510,040,093 | [O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=O][N][C@H1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] |
Cc1c(Br)c(C(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)nn1C | 1,853,395,048 | [C][C][=C][Branch1][C][Br][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S][=N][N][Ring2][Ring1][Branch2][C] |
Cc1oc(C)c(C(=O)c2cnnn2C)c1C | 228,743,638 | [C][C][O][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C][C][=Ring1][=C][C] |
CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)/C(Cl)=C(/Cl)C(=O)O)CC[C@H]1C(F)(F)F | 2,203,867,004 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][Branch1][C][Cl][=C][Branch1][C][/Cl][C][=Branch1][C][=O][O][C][C][C@H1][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] |
C=C(C)CN[C@H]1CCN(C(=O)[C@H](C)N2CCCCC2=O)[C@H]1C | 1,075,126,116 | [C][=C][Branch1][C][C][C][N][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C@H1][Ring1][S][C] |
COC(=O)c1c(OC)ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)c1OC | 582,732,474 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][O][C] |
CC[C@@H]1C[C@H](C(=O)N2CC3(CCN(CC#CCOC)C3)C2)CC(=O)N1 | 1,147,959,355 | [C][C][C@@H1][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][#C][C][C][N][Branch1][#Branch1][C][C][#C][C][O][C][C][Ring1][O][C][Ring1][=C][C][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] |
COCCCOCCN1C[C@H](C)[C@@H](F)C1 | 1,962,656,410 | [C][O][C][C][C][O][C][C][N][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][F][C][Ring1][#Branch1] |
Cc1ccc(C(=O)NC/C=C\CNC(=O)CCc2nccs2)s1 | 1,583,021,153 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][S][Ring1][Branch1][S][Ring2][Ring1][=Branch1] |
COC(=O)C[C@@H](C)CC(=O)N1[C@@H](C)C[C@H]1C | 577,425,186 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@H1][Ring1][Branch1][C] |
CN1CC[C@@H]2OCc3c(csc3C=O)[C@H]2C1 | 257,576,623 | [C][N][C][C][C@@H1][O][C][C][C][=Branch1][Branch2][=C][S][C][=Ring1][Branch1][C][=O][C@H1][Ring1][O][C][Ring1][#C] |
CN(c1ncc(C#N)cc1F)[C@@H]1CCN(C(=O)[C@@H]2CCCO2)C1 | 1,056,842,228 | [C][N][Branch1][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][N] |
CCNC(=O)CN[C@@H]1CC[C@H](CNC(=O)CCn2cnnn2)C1 | 1,436,419,034 | [C][C][N][C][=Branch1][C][=O][C][N][C@@H1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][S] |
Cc1ncccc1NC(=O)c1cccc(N)c1O | 137,477,452 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O] |
CC(C)=C(F)C(=O)NC[C@@H](C1CC1)N(C)C(=O)[C@@H]1Cc2ccccc21 | 1,487,678,190 | [C][C][Branch1][C][C][=C][Branch1][C][F][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2] |
C[C@@H]1CC[C@@H](CO)N(CCCC(N)=S)C1 | 1,957,739,474 | [C][C@@H1][C][C][C@@H1][Branch1][Ring1][C][O][N][Branch1][=Branch2][C][C][C][C][Branch1][C][N][=S][C][Ring1][=C] |
Cc1ccn2c(=O)c(C(=O)N3CCCC34CN(C(=O)c3ccc(F)nc3F)C4)cnc2c1 | 1,843,786,327 | [C][C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][F][C][Ring1][=C][=C][N][=C][Ring2][Ring1][O][C][=Ring2][Ring1][#C] |
COC[C@H](C)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1F | 1,888,386,408 | [C][O][C][C@H1][Branch1][C][C][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][N][Ring1][Branch1][C@H1][Ring1][Branch2][F] |
Cc1cc(C(=O)c2cnc3n2CCC3)cnn1 | 2,013,760,992 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][N][=N][Ring1][S] |
O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1)c1ccc(F)c(Cl)c1 | 736,806,588 | [O][=C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] |
Cc1cc(C(=O)N[C@H](C)[C@H](C)NCC2CCC3(CC2)CC3)cnn1 | 1,422,297,132 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch1][=C][N][=N][Ring2][Ring1][#Branch1] |
CNC(=O)[C@H]1CN(c2nnc(CC(C)(C)C)n2Cc2ccc(OC)c(OC)c2)CCO1 | 1,503,779,213 | [C][N][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][O] |
CC(C)c1nnc(CNCCN(C)C(=O)C2(C(F)F)CCC2)s1 | 1,567,549,800 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][Ring2] |
NCc1cc(Br)cc(CN2CCc3ccncc3C2)c1 | 2,150,798,756 | [N][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][S][C][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][C] |
C[C@H](N)[C@H](O)c1cc(I)cc(C(F)(F)F)c1 | 1,952,628,722 | [C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][=C][C][Branch1][C][I][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] |
Cc1ccc2cc(C(=O)N3CCC(n4nncc4I)CC3)[nH]c2c1 | 1,300,836,007 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][N][=N][C][=C][Ring1][Branch1][I][C][C][Ring1][N][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
CC[S@@](=O)CCn1c(COc2ccccc2F)nnc1N1CCC[C@@H](C(=O)NC)C1 | 1,617,441,800 | [C][C][S@@][=Branch1][C][=O][C][C][N][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][=C][N][C][C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][#Branch2] |
O=C(c1cc(=O)n2[nH]cnc2n1)N1CC2(CCCN2C(=O)c2cc3sccc3s2)C1 | 1,844,032,839 | [O][=C][Branch1][P][C][=C][C][=Branch1][C][=O][N][NH1][C][=N][C][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][S][Ring1][Branch2][C][Ring2][Ring1][C] |
O=C(NC1CC2(C1)C(F)(F)C21CC1)c1ncncc1Br | 2,183,999,363 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][C][Ring1][Ring1][C][=N][C][=N][C][=C][Ring1][=Branch1][Br] |
COC(=O)[C@@H]1Cc2ccccc2CN1C[C@H]1CC[C@@H](C(F)(F)F)O1 | 929,220,864 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C@H1][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2] |
Cn1cc(N)c(CN2CC[C@@H]2C(F)(F)F)n1 | 1,916,181,502 | [C][N][C][=C][Branch1][C][N][C][Branch1][S][C][N][C][C][C@@H1][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C] |
CC(=O)N[C@@H]1Cc2ccccc2N(Cc2noc(-c3ccccc3)n2)C1 | 366,717,210 | [C][C][=Branch1][C][=O][N][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][=Branch1] |
C[C@H](CNC(=O)N[C@H]1C[C@@H](OC(C)(C)C)C1(C)C)Cn1cccn1 | 1,434,763,605 | [C][C@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][Branch1][C][C][C][C][N][C][=C][C][=N][Ring1][Branch1] |
C[C@H]1NCC[C@]1(NCc1ccsc1)C(=O)O | 1,904,589,454 | [C][C@H1][N][C][C][C@][Ring1][Branch1][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O] |
C[C@]1(C(=O)NNC(=O)N2CC3(CCCC3)[C@H]2c2ccco2)CCCO1 | 852,364,105 | [C][C@][Branch2][Ring1][S][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C@H1][Ring1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][C][O][Ring2][Ring1][Branch2] |
CNCC(=O)N1CCOc2c(C)ccc(C)c21 | 83,959,130 | [C][N][C][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][N] |
C1C[C@H](c2nc([C@H]3[C@H]4C[C@@H]5[C@H]3[C@@H]5C4)no2)ON1 | 2,016,400,653 | [C][C][C@H1][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=N][O][Ring1][N][O][N][Ring1][P] |