smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1ccc(F)c(C(=O)N2CCO[C@]3(COCCN(C(=O)C(C)(C)C)C3)C2)c1OC | 1,839,374,945 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][#Branch1][C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][O][O][C] |
CCc1ccncc1C(=O)[C@H](O)[C@H](C)COC | 1,915,869,045 | [C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][O][C] |
Cc1cc(Br)c(Cl)cc1NCC[C@@H]1CCO[C@@H]1C | 2,075,520,417 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N][C][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C] |
CN(C)CCCN(C)CC[C@H]1CCC[C@H]1N | 250,363,036 | [C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N] |
CCC1(CN(C)C[C@H]2C[C@H]2C(F)F)CNC1 | 1,976,489,426 | [C][C][C][Branch1][P][C][N][Branch1][C][C][C][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][F][F][C][N][C][Ring1][=C] |
Cc1cccc(C)c1[C@H](N)[C@@H](O)c1cn(C)nn1 | 2,221,929,032 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1] |
COc1cnc(CNc2cccnc2OC)nc1 | 2,327,160,573 | [C][O][C][=C][N][=C][Branch1][=N][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][N][=C][Ring1][S] |
O[C@@H]1CN(CCOCC2CC2)CC12CCCC2 | 2,006,032,181 | [O][C@@H1][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][N][C][C][C][C][Ring1][Branch1] |
Cn1cccc1C(=O)N[C@H](CO)CNC(=O)C[C@@H]1COC(=O)C1 | 1,395,728,017 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C@@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1] |
CCOc1ccncc1[C@H](O)[C@@H](O)CC | 309,022,823 | [C][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C] |
C[C@@H](CN[C@H](CBr)C1CCCCC1)CN1CCOCC1 | 719,969,219 | [C][C@@H1][Branch1][S][C][N][C@H1][Branch1][Ring1][C][Br][C][C][C][C][C][C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] |
CCn1ccc([C@@H](NC)[C@H](CCSC)NC(=O)OC(C)(C)C)n1 | 2,243,945,188 | [C][C][N][C][=C][C][Branch2][Ring1][O][C@@H1][Branch1][Ring1][N][C][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] |
CCC[C@H](NCC1CC2(C1)CC21CC1)C(N)=O | 2,017,349,850 | [C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Ring1][Ring2][C][C][Ring1][Ring1][C][Branch1][C][N][=O] |
C[C@@H]1C[C@@H](C)CN(CCCCNC(=O)c2cnc(C3CC3)nc2)C1 | 294,516,140 | [C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1] |
C[C@@H](CNC[C@H]1CCS(=O)(=O)C1)NC(=O)Cn1ccnc1 | 1,420,522,753 | [C][C@@H1][Branch1][P][C][N][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1] |
CC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccc(C)cc1)N1CCOCC1 | 1,867,405,481 | [C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
C=CCn1cccc1C(=O)NCCN(CCO)C(=O)c1ccncc1 | 1,056,800,922 | [C][=C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CC(=O)N(c1ccc(NC(=O)C(=O)NCC(C)(C)N2CCN(C)CC2)cc1)[C@H]1C[C@H]1C | 645,284,945 | [C][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][C] |
Cc1cc(/C=C(/C#N)C(=O)N[C@H]2CNC(=O)C2)c(C)n1-c1cccc2ccccc12 | 755,932,979 | [C][C][=C][C][Branch2][Ring1][=Branch1][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
FC1(F)Oc2ccc(CCN3CCCC[C@@H]3C3OCCO3)cc2O1 | 1,363,768,804 | [F][C][Branch1][C][F][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1] |
COc1cccc([C@@H](N)c2ccc(C(=O)O)o2)c1Br | 2,098,365,817 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][=C][Ring1][S][Br] |
COc1cc(OC)c(F)c(C(=O)N2CCO[C@@]3(CCN(C(=O)C4(F)CC4)C3)C2)c1F | 1,782,904,228 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][F][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][Ring1][Ring2][C][Ring1][O][C][Ring1][S][=C][Ring2][Ring1][O][F] |
CN[C@@H](COCCOC)c1ncccc1OC | 234,449,664 | [C][N][C@@H1][Branch1][#Branch1][C][O][C][C][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C] |
CC[C@H](SC)C(=O)N[C@]12CCC[C@H]1N(C(=O)/C=C\C1CC1)CC2 | 1,338,180,575 | [C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C@][C][C][C][C@H1][Ring1][Branch1][N][Branch1][N][C][=Branch1][C][=O][/C][=C][\C][C][C][Ring1][Ring1][C][C][Ring1][#C] |
NCc1cc(NC(=O)NC2CCCC2)ccn1 | 2,013,634,662 | [N][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][#C] |
CC1(C)C[C@]1(Cl)C(=O)N1CC=CCN1 | 2,209,929,468 | [C][C][Branch1][C][C][C][C@][Ring1][Ring2][Branch1][C][Cl][C][=Branch1][C][=O][N][C][C][=C][C][N][Ring1][=Branch1] |
C[C@@H]1CC[C@@H]1[C@H](NN)c1c2c(nn1C)CCCC2 | 2,220,579,517 | [C][C@@H1][C][C][C@@H1][Ring1][Ring2][C@H1][Branch1][Ring1][N][N][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2] |
O=C1Cc2c(C(=O)N3Cc4ccccc4C4(CCC4)C3)ccnc2N1 | 1,771,797,099 | [O][=C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=N][C][=C][N][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][Branch2] |
CCCN(CCNC(=O)C=C(C)C)Cc1cnc(C(F)(F)F)nc1 | 1,713,545,681 | [C][C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] |
O=C(CCc1cn[nH]c1)NC[C@H](O)CNCC#Cc1ccccc1 | 1,753,930,804 | [O][=C][Branch1][#Branch2][C][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C@H1][Branch1][C][O][C][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC[C@H](NC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1CC[C@H](C(C)C)CC1)CCO2 | 1,779,320,417 | [C][O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][C][O][Ring2][Ring1][C] |
C[C@@H]1CC[C@H]1N(C)Cc1ncccc1CN | 1,977,434,551 | [C][C@@H1][C][C][C@H1][Ring1][Ring2][N][Branch1][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N] |
CCn1ncnc1CNC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl | 583,056,872 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] |
CN1C[C@H]2CC[C@H]1[C@H](N[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1)C2 | 401,504,981 | [C][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@H1][Branch2][Ring1][#Branch2][N][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][Ring2][Ring1][Branch1] |
Cc1c([C@@H](NC(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)C(C)C)oc2ccccc12 | 467,535,657 | [C][C][=C][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1] |
COc1ncc(Br)cc1NC[C@H](O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 | 2,232,184,103 | [C][O][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C@H1][Branch1][C][O][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
O=C([C@@H]1C[C@H]1c1ccccc1)[C@@]12CNC[C@H]1C2 | 2,021,542,088 | [O][=C][Branch1][=C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CCCNC(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(c2cccc(O)c2)CC1 | 1,728,189,777 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=N] |
CC(C)C[C@H](ONC(=O)OC(C)(C)C)C(=O)N[C@H](C)CC(C)(C)O | 1,965,022,337 | [C][C][Branch1][C][C][C][C@H1][Branch1][S][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O] |
O[C@H](C[C@@H]1CC1(F)F)C1CC(C2CNC2)C1 | 2,244,850,849 | [O][C@H1][Branch1][O][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][C][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][C][Ring1][Branch2] |
N[C@H]1CCOCC[C@@H]1CNCCC1(F)CCC1 | 2,008,007,558 | [N][C@H1][C][C][O][C][C][C@@H1][Ring1][#Branch1][C][N][C][C][C][Branch1][C][F][C][C][C][Ring1][Branch1] |
Cc1conc1CN1C(=O)[C@H](C)[C@@H](C)[C@@H]1C | 1,975,438,634 | [C][C][=C][O][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][Branch2][C] |
CCCN1CCC[C@@H]1CCCNC(=O)C[C@@H]1C(=O)Nc2ccccc21 | 1,731,760,505 | [C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)N[C@H](C)c1cccc(S(=O)(=O)NC)c1)CC2 | 482,990,940 | [C][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][O][C][C][Ring2][Ring1][=Branch1] |
CCCN1C[C@@H](NC(=O)CCc2c(C)noc2Cl)C(C)(C)C1 | 1,381,864,716 | [C][C][C][N][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][Cl][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1] |
CC12CC(C(=O)c3nccn4ccnc34)(CO1)C2 | 2,217,730,047 | [C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][Branch1][Branch1][C][O][Ring1][S][C][Ring1][P] |
C[C@H](S)C(=O)N1CC[C@H](CNC(=O)[C@H]2CN(Cc3ccccc3)CCO2)[C@H]1c1cccnc1 | 1,809,611,979 | [C][C@H1][Branch1][C][S][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][C@H1][Ring2][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCOC(=O)O[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)[C@@H](O)c2ccco2)[C@H]1c1cccnc1 | 1,812,363,744 | [C][C][O][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)NC1CCC1 | 227,112,538 | [N][C@@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2] |
COc1ccc(C2=C(Nc3ccc(F)c(Cl)c3)C(=O)N(CCN(C)C)C2=O)c(OC)c1 | 1,863,412,068 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring2][Ring1][Ring2][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N] |
O=C1C[C@@H]([C@@H]2CCCCN2C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)CN1 | 480,562,092 | [O][=C][C][C@@H1][Branch2][Ring2][O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][S][Ring1][S][C][N][Ring2][Ring1][=C] |
CCc1cc(Br)c([C@@H](N)c2ccnc(OC)n2)s1 | 2,255,298,880 | [C][C][C][=C][C][Branch1][C][Br][=C][Branch1][P][C@@H1][Branch1][C][N][C][=C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][S][Ring1][S] |
C[C@@H]1CCC[C@@H]([C@](C)(ON2C(=O)c3ccccc3C2=O)C(=O)O)C1 | 1,956,660,541 | [C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][#C][C@][Branch1][C][C][Branch2][Ring1][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1] |
COC(=O)[C@H]1C[C@@H](c2cc(C)nc(C)n2)CCN1 | 259,641,585 | [C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=N][Ring1][Branch2][C][C][N][Ring1][=C] |
CCN(CC1CCC1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(N(C)C)CCOCC1 | 1,547,544,094 | [C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][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][Branch1][=Branch1][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch2] |
C[C@H]1CC[C@@H](C(=O)NC2(CNCc3cnn(C)c3)CCCCC2)C1 | 1,506,521,876 | [C][C@H1][C][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][=C][C][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][C][Ring1][#C][C][Ring2][Ring1][#Branch1] |
O=C(O)c1nnc(N2CC[C@@H](C(F)F)C2)s1 | 1,985,834,499 | [O][=C][Branch1][C][O][C][=N][N][=C][Branch1][#C][N][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][Branch2][S][Ring1][=N] |
CC(C)CC(=O)NC1(CCO)CN(Cc2ccc(C(F)F)cc2)C1 | 1,425,070,148 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][Ring1][P] |
C[C@H]1CC(N2C[C@H](O)C[C@@H]2CN)C[C@H](C)C1 | 1,985,188,067 | [C][C@H1][C][C][Branch1][=N][N][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][C][C][Ring1][#C] |
CCC(CC)CCNCC[C@@H]1COC[C@@H]1O | 1,979,876,079 | [C][C][C][Branch1][Ring1][C][C][C][C][N][C][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][O] |
C[C@@]1(O)CC[C@@H](NC2CC3(CCNC3)C2)C1 | 1,987,265,021 | [C][C@@][Branch1][C][O][C][C][C@@H1][Branch1][S][N][C][C][C][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][Branch2][C][Ring1][#C] |
CC(=O)N[C@@H](CC(=O)Nc1cn(C)nc1-c1ccco1)C(N)=O | 1,773,915,384 | [C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][N][=O] |
CCN(CCNC(=O)[C@H]1C[C@@H]1C(F)F)Cc1cccc(OC)c1 | 1,366,605,018 | [C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
CCCN1[C@@H](C)CN(CC2(CO)CC2)C[C@H]1C | 2,013,799,185 | [C][C][C][N][C@@H1][Branch1][C][C][C][N][Branch1][O][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C][C@H1][Ring1][=N][C] |
CCCc1nc(Br)cc(-c2c(C)ccc(Cl)c2F)n1 | 2,137,154,047 | [C][C][C][C][=N][C][Branch1][C][Br][=C][C][Branch1][S][C][=C][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][F][=N][Ring1][S] |
N#CCNC[C@@H]1CN(C(=O)CCc2ccc(F)cc2)CCCO1 | 1,200,893,387 | [N][#C][C][N][C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][O][Ring2][Ring1][C] |
CO[C@H]1CN[C@H](CN[C@H]2C[C@H]2C2CCCC2)C1 | 2,002,104,320 | [C][O][C@H1][C][N][C@H1][Branch1][#C][C][N][C@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C] |
CC[C@]1(C)CC(=O)N(c2cc(N)ccn2)C1=O | 2,023,743,092 | [C][C][C@][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][Branch1][C][N][=C][C][=N][Ring1][#Branch1][C][Ring1][=C][=O] |
C[C@@](N)(c1ccns1)c1cnc2cccnn12 | 2,004,715,336 | [C][C@@][Branch1][C][N][Branch1][Branch2][C][=C][C][=N][S][Ring1][Branch1][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1] |
Cc1cc(CN(C)c2nnc([C@H]3CCCCO3)n2C[C@]2(O)CCS(=O)(=O)C2)no1 | 1,542,192,627 | [C][C][=C][C][Branch2][Ring2][Branch2][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C@][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][=N][O][Ring2][Ring1][N] |
CC(C)Oc1cccc(C(=O)N[C@@H]2CCCN(CC#N)C2)n1 | 1,009,023,906 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][Ring2][C][C][#N][C][Ring1][=Branch2][=N][Ring2][Ring1][C] |
CNc1cc(N2CCC[C@H]2CNC(=O)C(=O)N[C@@H]2CCCC[C@H]2OC(F)F)ncn1 | 553,506,012 | [C][N][C][=C][C][Branch2][Ring1][P][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][Branch1][C][F][F][=N][C][=N][Ring2][Ring1][N] |
CN(C(=O)NCCn1cnc(C#N)n1)C1CCC(C)(C)CC1 | 287,986,453 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] |
O=C([C@@H]1CCc2nccn2C1)N1CC[C@H](Cc2cccc(I)c2)C1 | 1,298,268,101 | [O][=C][Branch1][=C][C@@H1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][N][C][C][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][Ring1][=N] |
CC(=O)Nc1cccc(C(=O)NC[C@@H](NC(=O)c2cccc(NC(C)=O)c2)C(C)(C)C)c1 | 467,768,200 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][N] |
CN1CCC[C@H](NC[C@@H]2N(C(=O)OC(C)(C)C)CCC2(C)C)C1 | 1,994,499,001 | [C][N][C][C][C][C@H1][Branch2][Ring1][=N][N][C][C@@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][N][Branch1][C][C][C][C][Ring2][Ring1][=Branch1] |
COc1ccc(CN[C@@H](CN)C(C)C)cc1F | 231,048,225 | [C][O][C][=C][C][=C][Branch1][=N][C][N][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][C][C][C][=C][Ring1][=C][F] |
Cc1nn(C)c(C)c1[C@](C)(O)C(=O)CCCF | 1,919,439,436 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][C][C][F] |
CC(C)(F)CNC(=O)[C@@H]1CC[C@](F)(CN)C1 | 1,980,304,323 | [C][C][Branch1][C][C][Branch1][C][F][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@][Branch1][C][F][Branch1][Ring1][C][N][C][Ring1][Branch2] |
O=C(Nc1ccccc1F)[C@H]1C[C@H]1C(=O)NCc1ccccc1F | 244,059,047 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
C#CCCOc1ccc(C=NNC(=O)CSc2nc3ccccc3n2C)cc1 | 764,733,119 | [C][#C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1] |
C[C@H](CC(N)=O)C(=O)N(C)[C@H]1CCCN(c2ccc(C#N)nn2)CC1 | 1,112,632,342 | [C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][C][Ring1][#C] |
O=C(O)[C@@H]1CCC[C@H](NC[C@@H]2CCCOC2)C1 | 86,787,455 | [O][=C][Branch1][C][O][C@@H1][C][C][C][C@H1][Branch1][O][N][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring1][=C] |
C=CCOCC(=O)N[C@@H](C)[C@@H](C)C(=O)Nc1ncccc1O | 614,821,118 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O] |
COCCC1CN([C@@H]2C[C@@H]3CC[C@H]2C[C@H]3N)C1 | 2,298,492,634 | [C][O][C][C][C][C][N][Branch1][=C][C@@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][N][C][Ring1][=N] |
C[C@@H]1CCC[C@@H]1C(=O)N1C[C@@H](CO)C2(CC2)C1 | 1,940,633,776 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
CC(C)(CN)N=c1cncc(C(F)(F)F)[nH]1 | 1,989,960,140 | [C][C][Branch1][C][C][Branch1][Ring1][C][N][N][=C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][Ring1][#Branch2] |
Cc1cc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2csnc2C)CCO3)ncc1[N+](=O)[O-] | 1,833,745,798 | [C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C][C][C][O][Ring1][#C][=N][C][=C][Ring2][Ring1][N][N+1][=Branch1][C][=O][O-1] |
Fc1c(CO[C@@H]2CCCC2(F)F)ccc(Cl)c1Br | 2,076,374,873 | [F][C][=C][Branch1][=C][C][O][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][C][=C][C][Branch1][C][Cl][=C][Ring1][S][Br] |
Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N[C@@H](Cc1ccccc1)c1nc(O)n[nH]1 | 1,643,474,609 | [C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1] |
CC[C@@H](C)CC(=O)N1CCC(OCCN)CC1 | 167,886,005 | [C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][O][C][C][N][C][C][Ring1][#Branch2] |
CCOc1ccc(C(=O)N[C@@H](C)[C@H](C)NCc2cc(C)no2)cc1 | 1,409,461,045 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] |
N[C@H](CCC1CC1)Cn1c(=O)oc2cccnc21 | 2,318,313,970 | [N][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] |
CC[C@@H](C)C(=O)NC1(CNC(=O)c2nc3ccccc3cc2C)CC1 | 1,433,946,997 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][C] |
CCc1nc[nH]c1C(=O)N1CC(CNC(=O)CNC(=O)OC)C1 | 1,430,350,713 | [C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=C] |
COc1ncc(S(=O)(=O)N[C@H]2CO[C@]3(CCNC3)C2)s1 | 2,201,748,560 | [C][O][C][=N][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][O][C@][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][=Branch2][S][Ring2][Ring1][C] |
CC[C@@H]1CCO[C@@H]1C(=O)NC[C@H](CO)NC(=O)c1cocn1 | 1,383,956,692 | [C][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1] |
O=C(Nc1cccc(C(=O)N2CCCN(C(=O)Oc3ccccc3)CC2)c1)[C@H]1CCCO1 | 725,757,216 | [O][=C][Branch2][Ring2][#Branch2][N][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][Branch2][C@H1][C][C][C][O][Ring1][Branch1] |
C[C@@]1(CN=c2[nH]nc(C(F)(F)F)o2)CCCN1Cc1ccccc1 | 2,010,737,364 | [C][C@@][Branch2][Ring1][Ring2][C][N][=C][NH1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2][C][C][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(=O)N1CCN(CC(C)C)CC1 | 606,719,381 | [C][C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2] |