smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cc(C(F)F)oc1C(=O)NCCc1ccc(O)c(CO)c1 | 1,471,645,261 | [C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2] |
C[C@@H](CNS(=O)(=O)N(C)[C@@H](C)CC#N)C(=O)OC(C)(C)C | 594,477,105 | [C][C@@H1][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][#N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C=CCNC[C@@H]1CCC[C@@H]1NC(=O)c1cn2c(n1)CCCC2 | 1,753,887,419 | [C][=C][C][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
Cc1c(Cl)cc(C[C@]2(C(=O)O)CCC[C@H]2C)cc1Br | 2,111,087,054 | [C][C][=C][Branch1][C][Cl][C][=C][Branch1][P][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@H1][Ring1][Branch2][C][C][=C][Ring1][P][Br] |
CCO[C@H]1C[C@H]1C(=O)N(C)CCOCCN(C)c1cnc(C#N)cn1 | 1,091,881,224 | [C][C][O][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][N][Branch1][C][C][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
C[C@@H]1CC[C@H](NC(=O)CCC2(C)CC2)CN1C(=O)c1ccc(F)nc1 | 1,774,129,935 | [C][C@@H1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] |
C#CCO[C@H](C)C(=O)N(CC)CCNc1cc(C(C)C)ncn1 | 1,106,852,359 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=N][Ring1][=Branch2] |
CCCC1(C(=O)NC2(CNC(=O)c3ccn(CC)n3)CCCC2)CC1 | 1,532,384,884 | [C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][C][C][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1] |
CC[C@H]1C[C@@H](NC(=O)c2ccnc(OCC(F)(F)F)c2)CCO1 | 421,673,520 | [C][C][C@H1][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][C][O][Ring2][Ring1][Branch1] |
COc1ccc([C@@H](O)CN(C)C(=O)COc2ccc(C)c(C)c2)cc1 | 40,666,789 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] |
C[C@@H]1CCc2nnc([C@H]3CC[C@@H](CN)O3)n2C1 | 2,008,231,484 | [C][C@@H1][C][C][C][=N][N][=C][Branch1][N][C@H1][C][C][C@@H1][Branch1][Ring1][C][N][O][Ring1][#Branch1][N][Ring1][N][C][Ring1][S] |
CCN[C@H](C)[C@H](CC)N1CCO[C@@H](CCF)C1 | 720,200,983 | [C][C][N][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][C][N][C][C][O][C@@H1][Branch1][Ring2][C][C][F][C][Ring1][=Branch2] |
CS(=O)(=O)CCN(CCNC(=O)Cn1ccnc1)C1CC1 | 1,493,449,561 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
C[C@@H](NCCCC(C)(C)C)C1CCC(NC(=O)OC(C)(C)C)CC1 | 1,940,969,276 | [C][C@@H1][Branch1][=N][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
CN1CCCn2nc(C(=O)Nc3nc4c(s3)C[C@@H](NC(=O)CC(C)(C)O)CC4)cc2C1 | 1,824,380,524 | [C][N][C][C][C][N][N][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=C] |
CC[C@@H](C(=N)N)N1CCC[C@H](OCC(C)C)C1 | 1,996,762,710 | [C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=N][N][N][C][C][C][C@H1][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Ring1][O] |
CO[C@@H]1CC[C@@H]1CN(C)c1ccnc(C(=N)N)c1 | 2,220,529,892 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][Ring1][=Branch2] |
Cc1cccc(C)c1CNCCC[C@H](C)NC(=O)c1cccnn1 | 1,330,948,151 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1] |
Cc1cnn(C)c1[C@]1(O)C[C@H]2CC[C@H]1C2 | 308,902,606 | [C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
Cc1c(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)CCO3)C2)nc2ccccn12 | 1,830,908,895 | [C][C][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][S][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][C][O][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][N][=C][C][=C][C][=C][N][Ring2][Ring2][Ri... |
CCOC(=O)C(C)(C)n1cc(NC(=O)/C=C\c2ccncc2C)cn1 | 492,964,921 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=N][Ring1][P] |
CC(C)[C@@H]1C[C@@H]1[C@H](CN)N1CC[C@H](NC(=O)OC(C)(C)C)[C@H](C)C1 | 2,022,605,118 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][Ring1][C][N][N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#C] |
Cc1c[nH]nc1[C@@H](N)c1nnc(C(C)C)s1 | 1,994,563,507 | [C][C][=C][NH1][N][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2] |
CC[C@@H](CC(=O)N[C@H]1C[C@@H](NC(=O)Cc2cnc(C)o2)C1)C(C)(C)C | 1,386,016,192 | [C][C][C@@H1][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cnc([C@H](C)CNC(=O)N(Cc2cccc(C(F)(F)F)c2)Cc2ccccn2)s1 | 546,750,776 | [C][C][=C][N][=C][Branch2][Ring2][O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring2][Ring1][=C] |
CC(C)[C@@H]1[C@H](N)NN[C@H]1c1ccccc1 | 2,333,307,010 | [C][C][Branch1][C][C][C@@H1][C@H1][Branch1][C][N][N][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CNC(=O)CC(=O)N1CC[C@H](CN=c2cc[nH]cc2C#N)[C@H](C)C1 | 1,090,276,948 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N][C@H1][Branch1][C][C][C][Ring1][P] |
C#CCO[C@H](C)C(=O)NC[C@@H]1CCCCN1C(=O)c1ccoc1 | 1,081,879,186 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] |
O=C(CCSCc1ccccn1)NNc1cnc2ccccc2n1 | 1,556,134,959 | [O][=C][Branch1][=N][C][C][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
CC1(C)OCCC[C@@H]1NS(=O)(=O)c1cnc(Cl)c(Cl)c1 | 1,965,843,931 | [C][C][Branch1][C][C][O][C][C][C][C@@H1][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
COC(=O)[C@@H](C)CN(CCn1cc(Cl)cn1)Cc1ccccc1 | 459,320,619 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][=N][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN1CCN(CCC[C@@H]2CCCO2)[C@H]2C[C@H]21 | 1,990,758,659 | [C][N][C][C][N][Branch1][O][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C@H1][C][C@H1][Ring1][Ring1][Ring1][#C] |
CN[C@H]1CCCN(C(=O)OC(C)(C)C)C[C@H]1CCCCCC(C)C | 2,016,208,449 | [C][N][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=C][C][C][C][C][C][C][Branch1][C][C][C] |
COCCC(C)(C)C(=O)N(C)CCN(C)C(=O)[C@]12CCCC[C@H]1C2 | 1,376,376,897 | [C][O][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
CC1(C)[C@@H](O)CCN1Cc1c[nH]c(C(=O)OCc2ccccc2)c1 | 824,423,023 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][C][=C][NH1][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] |
CC[C@@H](C)C(=O)NC[C@H]1CCC2(CN(Cc3cccc(C)c3)C2)O1 | 1,502,428,449 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch2][Ring1][Ring2][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][N][O][Ring1][S] |
CC(C)Cc1nc(CN2CC[C@H](NC(=O)CCC3CC3)C[C@H]2C)no1 | 1,402,816,603 | [C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][C@H1][Ring1][=C][C][=N][O][Ring2][Ring1][Branch1] |
CC(C)CN(CCc1ccc(F)cc1)C[C@H](O)C1(S(=O)(=O)NC(C)(C)C)CCC1 | 1,652,373,049 | [C][C][Branch1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][Branch1][C][O][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][N] |
CC[C@H]1CN(C[C@H](N)C(C)(C)C)C[C@@H](C)O1 | 689,122,406 | [C][C][C@H1][C][N][Branch1][=C][C][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][O][Ring1][=C] |
O=C(O)C1(N[C@H]2C[C@H](n3cccn3)C2)CCCC1 | 2,323,287,823 | [O][=C][Branch1][C][O][C][Branch1][P][N][C@H1][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][C][Ring1][#C] |
CN(Cc1c[nH]ccc1=NN)CC1(C)CC1 | 1,982,720,931 | [C][N][Branch1][N][C][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][N][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
C[C@H](CN)c1nc2c([nH]1)[C@H]1[C@H]3CC[C@@H](O3)[C@@H]1C2 | 2,006,092,780 | [C][C@H1][Branch1][Ring1][C][N][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O] |
COc1ccc2oc(C(=O)N3CCO[C@]4(COCCN(C(=O)C5CC(=O)C5)C4)C3)cc2c1 | 1,836,822,212 | [C][O][C][=C][C][=C][O][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][Branch2][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][Ring1][Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1][=C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C] |
O=C(NCCCc1cccc(F)c1)C(=O)N(CC1CC1)CC1CC1 | 345,470,802 | [O][=C][Branch1][S][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1] |
CN1CC[C@H](C(=O)N2C[C@@H]3CN(c4ncc(C#N)cc4F)C[C@@H]3C2)C1 | 1,066,008,616 | [C][N][C][C][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][C@@H1][Ring1][=C][C][Ring1][P][C][Ring2][Ring1][Branch2] |
CC(C)C[C@@H](CNC(=O)OC(C)(C)C)NC(=O)[C@H]1CC(=O)N(c2c(F)cccc2F)C1 | 1,352,732,778 | [C][C][Branch1][C][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=C] |
CC(C)Oc1cccc(N2C[C@@H](O)CO2)c1 | 2,210,884,565 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][O][N][C][C@@H1][Branch1][C][O][C][O][Ring1][=Branch1][=C][Ring1][N] |
C#CCN(C)c1nnc(-c2cc(-c3nn[nH]n3)cn2C)n1CC1CC1 | 1,602,716,729 | [C][#C][C][N][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][N][Ring1][#Branch2][C][N][Ring1][S][C][C][C][C][Ring1][Ring1] |
Cc1cn(C)c(N2CCC[C@@]3(C[C@@H]3C(=O)O)C2)n1 | 2,047,827,718 | [C][C][=C][N][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][C][C][C@@][Branch1][#Branch2][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][Ring1][O][=N][Ring1][P] |
CN(Cc1nnc2ccccn12)[C@@H](C(=O)O)c1cccc(C#N)c1 | 830,883,992 | [C][N][Branch1][#C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] |
COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CSc3nnc(C)n3C(C)C)C2=O)cc1 | 777,587,777 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N] |
CNc1ccnc(C(=O)N2CCC2(C)C)c1 | 706,791,638 | [C][N][C][=C][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][Branch1][C][C][C][=C][Ring1][=C] |
C[C@@H]1CCC[C@]1(N)Cc1ccc2nncn2c1 | 2,014,374,320 | [C][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][N][C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
C[C@@H](C(=O)N1CC[C@]2(C(=O)O)C[C@@H]2C1)C(F)F | 2,298,353,750 | [C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][F][F] |
CCO[C@@H](CS(=O)(=O)Oc1ccccc1OC(F)F)C1CC1 | 858,951,178 | [C][C][O][C@@H1][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][C][C][Ring1][Ring1] |
C=CCO[C@H](C)C(=O)N1CC2(CCN(CCN3CCNC3=O)C2)C1 | 1,148,880,586 | [C][=C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][O][C][C][N][C][C][N][C][Ring1][Branch1][=O][C][Ring1][=N][C][Ring1][S] |
Cc1c(C(F)(F)F)nn(C)c1NC(=O)C(=O)NC[C@]1(O)CCN(Cc2ccccc2)C1 | 499,050,904 | [C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][C][C][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
O=C(C#CC1CC1)Nc1n[nH]cc1I | 912,886,678 | [O][=C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][N][C][=N][NH1][C][=C][Ring1][Branch1][I] |
COC[C@@H]1CC[C@H](CN(C)[C@H](C)c2cscc2Br)C1 | 2,130,038,688 | [C][O][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][S][C][=C][Ring1][Branch1][Br][C][Ring1][S] |
C#CCN1CCC(C(=O)N[C@]2(C)CCN(C(=O)CSC)C2)CC1 | 957,070,832 | [C][#C][C][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][S][C][C][Ring1][O][C][C][Ring2][Ring1][Ring2] |
CN1CCN(C[C@@H]2OCC[C@H]2F)CC1(C)C | 1,972,436,516 | [C][N][C][C][N][Branch1][#Branch2][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][F][C][C][Ring1][=N][Branch1][C][C][C] |
COC(=O)[C@@H]1CC[C@@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cc2ccc([N+](=O)[O-])cc2F)C1 | 1,800,400,104 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][C][Ring2][Ring1][=C] |
O=C(CCN1CCOCC1)Nc1cc(NC(=O)C(=O)NOCC(F)(F)F)ccc1F | 766,639,470 | [O][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][C][F] |
Cn1cc(Br)nc1[C@@](C)(OCCC(=O)O)C1(C)CC1 | 2,275,080,708 | [C][N][C][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][Ring2] |
Cc1cc(C(=O)N2CCC[C@H](CCNCc3cnn(C)c3)C2)c(C)o1 | 1,568,046,356 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][C][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][S][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
COc1ccc(CNC(=O)CC[C@H]2CCN2)cc1 | 2,047,022,168 | [C][O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][N][Ring1][Ring2][C][=C][Ring1][S] |
C[C@@H]1C[C@H]1CCNC(=O)Cc1ccc(CN)cc1 | 2,071,486,143 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2] |
C[C@H](N)Cc1cccc(N2CCOCC[C@@H]2C)n1 | 2,061,251,357 | [C][C@H1][Branch1][C][N][C][C][=C][C][=C][C][Branch1][O][N][C][C][O][C][C][C@@H1][Ring1][#Branch1][C][=N][Ring1][=C] |
CC=CCCCC(=O)c1cc(Br)c2c(c1)OCCCO2 | 2,179,734,207 | [C][C][=C][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2] |
COC(=O)CCC(=O)N1CCC(OC2CCN(C(=O)c3ccc4nn[nH]c4c3)CC2)CC1 | 1,837,662,489 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][P][C][C][Ring2][Ring1][Branch2] |
O=C1[C@H](NC2CC2)CCN1[C@H]1CCCC1(F)F | 398,314,343 | [O][=C][C@H1][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][N][Ring1][=Branch2][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F] |
CCN[C@H](c1nccn2ccnc12)C1(OC)CC1 | 2,217,781,942 | [C][C][N][C@H1][Branch1][=C][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Branch1][Ring1][O][C][C][C][Ring1][Branch1] |
CCN[C@H](C)CNC(=O)NNC(=O)Cc1cn2ccccc2n1 | 841,986,640 | [C][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] |
CCc1nc(C(=O)N2CCCC23CN(C(=O)c2cc(S(C)(=O)=O)ccc2F)C3)co1 | 1,844,529,052 | [C][C][C][=N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][F][C][Ring1][P][=C][O][Ring2][Ring1][N] |
O=C(CCc1cncnc1)NC[C@@H]1CCN(C(=O)c2cc(O)nc(O)n2)[C@H]1c1cccnc1 | 1,807,500,769 | [O][=C][Branch1][O][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2][C@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CSc1nccc([C@@H](O)[C@]2(C)C=CCN2)n1 | 2,211,749,944 | [C][S][C][=N][C][=C][C][Branch1][#C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][=C][C][N][Ring1][=Branch1][=N][Ring1][=C] |
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCOCC(F)(F)C(F)(F)F)C1=O | 468,491,809 | [C][C@@][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][N][=O] |
CC(C)c1nnc2n1CCN(C(=O)c1c(F)cccc1I)[C@@H]2C | 439,782,111 | [C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][I][C@@H1][Ring1][S][C] |
C[C@H]1CN(C)C(=O)CN1C(=O)C(=O)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 | 787,756,189 | [C][C@H1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CO[C@H](C(=O)N(C)CCc1nc(-c2ccccc2)no1)C1CCC1 | 614,721,777 | [C][O][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][C][Ring1][Ring2] |
COc1cccc(COCCN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 | 26,649,568 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C] |
C[C@H](CNC(=O)OC(C)(C)C)CC(=O)c1ccc2ccccc2c1 | 405,849,045 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CCc1nccc(C(=O)O)n1 | 26,505,854 | [C][C][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2] |
O=C1CCCC(=O)N1CCN1CCCCC1 | 220,909,925 | [O][=C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
C[C@](O)(C[C@@H]1CCOC1)[C@H](N)CC[C@@H]1CCO1 | 2,253,168,472 | [C][C@][Branch1][C][O][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C@H1][Branch1][C][N][C][C][C@@H1][C][C][O][Ring1][Ring2] |
CN(C)S(=O)(=O)C[C@@H](OCCC(=O)O)[C@]1(C)CCCN1 | 2,291,208,594 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C@][Branch1][C][C][C][C][C][N][Ring1][=Branch1] |
CC[C@H](SC)C(=O)NC[C@@H]1CCN1C(=O)c1cc(C)cc(C)c1 | 1,433,723,208 | [C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] |
CN(C)C[C@@H]1CCCCN1C[C@@H]1C=C[C@H](N)C1 | 405,016,654 | [C][N][Branch1][C][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C@@H1][C][=C][C@H1][Branch1][C][N][C][Ring1][=Branch1] |
Cc1nn(C)c(C)c1N[C@H]1CNC[C@@H](C)C1 | 401,756,347 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C@H1][C][N][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
CCOCCOCCN1C[C@H](C)NCC[C@@H]1C | 1,940,399,129 | [C][C][O][C][C][O][C][C][N][C][C@H1][Branch1][C][C][N][C][C][C@@H1][Ring1][Branch2][C] |
C[C@@H]1C[C@H](N)CN1Cc1coc(C(F)(F)F)n1 | 2,303,022,143 | [C][C@@H1][C][C@H1][Branch1][C][N][C][N][Ring1][=Branch1][C][C][=C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2] |
CCCc1c(C(=O)NS(=O)(=O)Cc2ccccc2OC)cnn1-c1ccc(C)cc1 | 759,641,262 | [C][C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
CCC[C@@H]1C[C@](O)([C@@H](N)C[C@@H](C)COC)CO1 | 2,021,961,112 | [C][C][C][C@@H1][C][C@][Branch1][C][O][Branch1][=N][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][C][C][O][C][C][O][Ring1][=C] |
COc1cccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cc(O)ccc4F)[C@H]3C2)n1 | 1,790,051,699 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][F][C@H1][Ring1][P][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=N] |
COC[C@H](C)NCCN1CCC(C)(C)[C@H]1C | 1,937,337,080 | [C][O][C][C@H1][Branch1][C][C][N][C][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch1][C] |
CC(C)(C)OC(=O)NCC1(CN[C@@H]2CCC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)COC1 | 2,007,819,138 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#C][C][N][C@@H1][C][C][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][Ring1][S][C][O][C][Ring2][Ring1][=Branch1] |
C=CCn1nnnc1N1CC[C@](C)(CNC(=O)OC(C)(C)C)C1 | 1,343,460,873 | [C][=C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][C@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
Cc1cc(C)c(CN)c(N2CC[C@@H]2[C@@H](C)O)n1 | 2,011,138,978 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][N][C][Branch1][N][N][C][C][C@@H1][Ring1][Ring2][C@@H1][Branch1][C][C][O][=N][Ring1][S] |
O=C(NNc1nc(-c2cccnc2)no1)[C@@H]1CCCO1 | 263,959,208 | [O][=C][Branch2][Ring1][Ring2][N][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C@@H1][C][C][C][O][Ring1][Branch1] |
CC(C)NC(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | 767,800,482 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] |