DockingScore float64 0 15.3 | smiles stringlengths 11 160 | scaffold_smiles stringlengths 5 104 | selfies stringlengths 45 479 | scaffold_selfies stringlengths 23 365 |
|---|---|---|---|---|
7.951456 | CCc1cc2c(=O)n(CC(=O)NC(C)(C)C[NH+]3CCCCC3)cnc2s1 | O=C(Cn1cnc2sccc2c1=O)NCC[NH+]1CCCCC1 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2] | [O][=C][Branch1][S][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1] |
7.012291 | CCCC[N@H+](C)CC(=O)N1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1 | c1c(N2CCNCC2)ncc2c1CCOC2 | [C][C][C][C][N@H1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][N][C][=N][C][Branch1][C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch1][C][#N][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][O][C][C][Ring2][Ring1][Branch1] | [C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][C][=C][Ring1][N][C][C][O][C][Ring1][=Branch1] |
10.699461 | O=C(NCCn1cccn1)c1cc2sccc2[nH]1 | O=C(NCCn1cccn1)c1cc2sccc2[nH]1 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2] | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2] |
8.750015 | Cc1ccc2c(C)c(C(=O)N3CCc4nc(N)sc4C3)oc2c1 | O=C(c1cc2ccccc2o1)N1CCc2ncsc2C1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][Ring1][#Branch2][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][C][N][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2] |
4.47645 | Cc1nc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc1-c1nc(-c2cccs2)no1 | O=C(Nc1ncc(-c2nc(-c3cccs3)no2)s1)c1cc(-c2ccc3c(c2)OCCO3)on1 | [C][C][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][N][=Ring1][#C][S][C][=Ring2][Ring1][#Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | [O][=C][Branch2][Ring1][O][N][C][=N][C][=C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][S][Ring1][#C][C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][N][=Ring1][#C] |
10.524355 | O=C([C@@H]1CCCO1)N1C[C@H](c2cccc(F)c2)[C@@H]2[NH2+]CCCCC[C@@H]21 | O=C([C@@H]1CCCO1)N1C[C@H](c2ccccc2)[C@@H]2[NH2+]CCCCC[C@@H]21 | [O][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][N][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][NH2+1][C][C][C][C][C][C@@H1][Ring1][Branch2][Ring2][Ring1][C] | [O][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][NH2+1][C][C][C][C][C][C@@H1][Ring1][Branch2][Ring1][P] |
7.932251 | COCCNC(=O)[C@@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O | c1ccccc1 | [C][O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.443161 | N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 | O=C(c1cc(C2CC2)[nH]n1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][C][Ring1][S] | [O][=C][Branch1][#C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
7.538924 | Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c12 | O=C(c1cc(C2CC2)nc2oncc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [C][C][=N][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][P][=C][Ring2][Ring1][#C][Ring2][Ring1][N] | [O][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][O][N][=C][C][Ring1][N][=Ring1][Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
6.139211 | Cc1cccc(N(CC(N)=O)S(C)(=O)=O)c1C | c1ccccc1 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C][C] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.049973 | CNC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1 | O=S(=O)(c1cnoc1)N1CCCCC1 | [C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][S] | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][=N][O][C][=Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
7.004224 | COc1cc(OC)c(C[N@@H+]2CCNC(=O)[C@H]2C)c(C(=O)[O-])c1 | O=C1C[N@H+](Cc2ccccc2)CCN1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=C][C][N@@H1+1][C][C][N][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2] | [O][=C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][=N] |
7.486643 | COC(=O)COc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.76082 | O=C(CSc1ccccc1)NCc1ccc(N2CCOCC2)cc1 | O=C(CSc1ccccc1)NCc1ccc(N2CCOCC2)cc1 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] |
10.933111 | C[C@H](Sc1ccccc1)C(=O)NCc1ccc(N2CCCCCC2)nc1 | O=C(CSc1ccccc1)NCc1ccc(N2CCCCCC2)nc1 | [C][C@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N] | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N] |
9.787231 | CCOC(=O)N1CCN([C@H]2CCC[N@@H+](Cc3ccc(C(=O)OC)cc3)C2)CC1 | c1ccc(C[N@@H+]2CCC[C@H](N3CCNCC3)C2)cc1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C@H1][C][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][Ring1][P][C][C][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][C][C@H1][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] |
9.932315 | CCOC(=O)c1c(NC(=O)c2cc(F)cc(F)c2)sc(C(=O)N(CC)CC)c1C | O=C(Nc1cccs1)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][S][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][Ring2][Ring1][#Branch1][C] | [O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.78466 | O=C(COc1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1)Nc1ccccc1Cl | O=C(COc1ccc(N2CCCC2=O)cc1)Nc1ccccc1 | [O][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][S][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][Branch2][=O][C][=C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | [O][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.642847 | Cn1cccc1[C@@H](CNC(=O)C1CCCCC1)[N@@H+]1CCc2ccccc2C1 | O=C(NC[C@H](c1ccc[nH]1)[N@@H+]1CCc2ccccc2C1)C1CCCCC1 | [C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1] |
10.649921 | C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(=O)NC(N)=O | c1ccc2c(Cc3nncn3C3CCCCC3)cccc2c1 | [C][C@@H1][Branch2][Ring2][C][S][C][=N][N][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][S][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | [C][=C][C][=C][C][Branch1][P][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] |
7.170034 | O=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccccc2Cl)c1 | O=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][=N][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][=N][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] |
7.529383 | CN(C)c1ccc(C[NH+]2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)cc1 | O=S(=O)(Cc1ccccc1)N1C[C@@H]2C[NH+](Cc3ccccc3)C[C@@H]2C1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][C][NH1+1][C][C@H1][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][N][C][Ring1][#C] |
6.278928 | Nc1cc(Cl)c(Br)c(Cl)c1 | c1ccccc1 | [N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][=Branch2] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.853445 | Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(N2CCCCCC2)cc1 | O=C(Nc1ccc(N2CCCCCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 | [C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N] | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] |
10.152456 | COCC[N@@H+](Cc1cnn(C)c1)Cc1cc(=O)c2cc(C)ccc2[nH]1 | O=c1cc(C[NH2+]Cc2cn[nH]c2)[nH]c2ccccc12 | [C][O][C][C][N@@H1+1][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][N] | [O][=C][C][=C][Branch1][O][C][NH2+1][C][C][C][=N][NH1][C][=Ring1][Branch1][NH1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] |
11.050098 | NC(=[NH2+])/N=C(\C=C/c1ccccc1)C[C@H]1OC(=O)c2ccccc21 | N=C(/C=C\c1ccccc1)C[C@H]1OC(=O)c2ccccc21 | [N][C][=Branch1][C][=NH2+1][/N][=C][Branch1][O][\C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | [N][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
9.938973 | CCCC[N@@H+]1CCC[C@]2(CCC(=O)N2Cc2cncs2)CC1 | O=C1CC[C@]2(CCC[NH2+]CC2)N1Cc1cncs1 | [C][C][C][C][N@@H1+1][C][C][C][C@][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][C] | [O][=C][C][C][C@][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][Ring1][O][C][C][=C][N][=C][S][Ring1][Branch1] |
9.681065 | Cc1cccc(-c2nc(C3CCCCC3)n[nH]2)c1N | c1ccc(-c2nc(C3CCCCC3)n[nH]2)cc1 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][NH1][Ring1][O][=C][Ring1][P][N] | [C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][Ring1][P] |
9.449377 | Cc1ccc(CCC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1 | O=C(CCc1ccccc1)NCc1ccc2c(c1)CCC2 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
8.859507 | CN(Cc1n[nH]c2c1CCCCC2)C(=O)c1ccc2scnc2c1 | O=C(NCc1n[nH]c2c1CCCCC2)c1ccc2scnc2c1 | [C][N][Branch1][S][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | [O][=C][Branch1][P][N][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] |
10.48061 | NC(=O)CC1CC[NH+](Cc2cccc(OC[C@@H](O)C[NH+]3CCCCCC3)c2)CC1 | c1cc(C[NH+]2CCCCC2)cc(OCCC[NH+]2CCCCCC2)c1 | [N][C][=Branch1][C][=O][C][C][C][C][NH1+1][Branch2][Ring1][=N][C][C][=C][C][=C][C][Branch1][P][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2] | [C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=C][O][C][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2] |
10.453838 | Cn1cc([C@H](O)CNC(=O)/C=C\c2ccccc2)c2ccccc21 | O=C(/C=C\c1ccccc1)NCCc1c[nH]c2ccccc12 | [C][N][C][=C][Branch2][Ring1][Branch1][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | [O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
6.789824 | CCOC(=O)[C@H](C)c1ccc(Br)cc1[N+](=O)[O-] | c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.775025 | COc1ccc(/C=C/C(=O)c2c(O)cccc2OC)cc1OC | O=C(/C=C/c1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][Ring2][Ring1][Ring1][O][C] | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.629835 | C[C@@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1ccccc1 | O=C(NCc1ccccc1)[C@@H]1CCCNC1 | [C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
6.451343 | CC(C)N(C)S(=O)(=O)c1ccccc1 | c1ccccc1 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.50533 | CC1CCC(c2ccc(O)cc2)(c2ccc(O)cc2)CC1 | c1ccc(C2(c3ccccc3)CCCCC2)cc1 | [C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | [C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C] |
10.360099 | C[C@H](NC(=O)c1cc(-c2cccc3ccccc23)[nH]n1)c1ccccc1 | O=C(NCc1ccccc1)c1cc(-c2cccc3ccccc23)[nH]n1 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][N][=Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][N][=Ring1][#C] |
11.131053 | Cc1cccc([C@@H](C(=O)NCCCn2cc(Cl)cn2)[NH+](C)C)c1 | O=C(Cc1ccccc1)NCCCn1cccn1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][NH1+1][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1] |
8.383817 | O=C(/C=C/c1ccccc1Cl)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 | O=C(/C=C/c1ccccc1)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 | [O][=C][Branch1][N][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][C@H1][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][C][Ring1][S] | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][C][Ring1][S] |
8.468811 | Nn1c(Cc2ccccc2)nnc1SCC(=O)NCc1ccccc1 | O=C(CSc1nnc(Cc2ccccc2)[nH]1)NCc1ccccc1 | [N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.224339 | Cc1ocnc1C(=O)NCC[C@@H](c1ccccc1)c1ccco1 | O=C(NCC[C@@H](c1ccccc1)c1ccco1)c1cocn1 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][O][C][=N][Ring1][Branch1] |
6.898657 | COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)c1 | O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][C][Ring1][P][=C][Ring2][Ring1][P] | [O][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.244401 | Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2Cl)c1C | O=C(NCc1ccc(-n2ccnc2)cc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Branch1][Cl][=C][Ring2][Ring1][S][C] | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] |
8.866057 | O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1cccc(F)c1 | O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.421293 | COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1C)S(C)(=O)=O | O=C(CNc1ccccc1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.144514 | Cc1ccn(C[C@@H](C)NC(=O)NC2CCCCC2)n1 | O=C(NCCn1cccn1)NC1CCCCC1 | [C][C][C][=C][N][Branch2][Ring1][Ring2][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][=Ring2][Ring1][C] | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] |
7.99465 | Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc3ccccc3c2)cc1 | O=C(CNS(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 | [C][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
10.976798 | C[C@]1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2c[nH]c(=O)[nH]2)C1 | O=C(c1c[nH]c(=O)[nH]1)N1CCCC(Cc2ccc3c(c2)OCO3)C1 | [C][C@][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | [O][=C][Branch1][O][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][N][C][C][C][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][S] |
10.45129 | Cc1cccc(C(=O)NC(=S)Nc2ccc(N)cc2Br)c1 | O=C(NC(=S)Nc1ccccc1)c1ccccc1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br][=C][Ring2][Ring1][Ring2] | [O][=C][Branch1][#C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.690832 | c1ccc(Oc2cncc([C@@H]3CCC[N@@H+](Cc4ncc[nH]4)C3)n2)cc1 | c1ccc(Oc2cncc([C@@H]3CCC[N@@H+](Cc4ncc[nH]4)C3)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][S][O][C][=C][N][=C][C][Branch2][Ring1][Ring1][C@@H1][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | [C][=C][C][=C][Branch2][Ring1][S][O][C][=C][N][=C][C][Branch2][Ring1][Ring1][C@@H1][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] |
11.081919 | C[C@H](O)[C@H]([NH3+])C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O | O=C1Nc2ccccc2NC12CCNCC2 | [C][C@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O] | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][C][C][N][C][C][Ring1][=Branch1] |
9.728657 | Cc1ccc(C(=O)n2c(N)c(C(=O)Nc3ccccc3)c3ccccc32)cc1C | O=C(Nc1ccccc1)c1cn(C(=O)c2ccccc2)c2ccccc12 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] |
7.103632 | O=C(c1cccc(F)c1F)N1CCCCC1 | O=C(c1ccccc1)N1CCCCC1 | [O][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
9.797971 | C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 | O=C1[C@@H]2[C@H](C[NH2+][C@H]2c2ccccc2)C(=O)N1c1ccccc1 | [C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH2+1][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Ring1][=C][Ring2][Ring1][N] | [O][=C][C@@H1][C@H1][Branch1][=C][C][NH2+1][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.240191 | O=C1O[C@@H](c2ccc(Br)cc2)C2(CCCC2)C(=O)C12CCCC2 | O=C1O[C@@H](c2ccccc2)C2(CCCC2)C(=O)C12CCCC2 | [O][=C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C][C][C][C][C][Ring1][Branch1] | [O][=C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][P][C][C][C][C][Ring1][Branch1] |
7.535421 | COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCO1 | O=C(Nc1ccccc1)[C@H]1CCCO1 | [C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][O][Ring1][Branch1] |
6.712537 | CCOc1ccccc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCC1)c1cccs1 | O=C(NC1CCCC1)[C@H](Nc1ccccc1)c1cccs1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] |
7.232075 | COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCCc4ccccc4)cc3)c(=S)[nH]c2c1 | O=C(NCCCc1ccccc1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=S][NH1][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C] | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=S][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1] |
8.355411 | CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](F)c1ccccc1)CC2 | O=C1CCC2(CCN(C(=O)Cc3ccccc3)CC2)CN1 | [C][C][N][C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | [O][=C][C][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][N][Ring2][Ring1][Ring2] |
9.413723 | CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(OC)cc(OC)c2)CC1 | O=C(Nc1ccccc1N1CC[NH2+]CC1)c1ccccc1 | [C][C][NH1+1][C][C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.759146 | O[C@@](CC[NH+]1CCCC1)(Cc1ccccc1)c1cccc(Cl)c1 | c1ccc(CC(CC[NH+]2CCCC2)c2ccccc2)cc1 | [O][C@@][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] |
10.935408 | Cc1ccc([C@H]2[C@H](c3ccccn3)[NH+]=C3S[C@@H](C)CN32)cc1 | c1ccc([C@H]2[C@H](c3ccccn3)[NH+]=C3SCCN32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1+1][=C][S][C@@H1][Branch1][C][C][C][N][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | [C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1+1][=C][S][C][C][N][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2] |
7.221865 | CC(C)(C)c1cc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)no1 | O=S(=O)([N-]c1ccon1)c1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][O][Ring1][P] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N-1][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.010435 | C[C@@H](Sc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)C(=O)[O-] | c1ccc(-c2ccncn2)cc1 | [C][C@@H1][Branch2][Ring1][P][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring1][N] |
9.167242 | CCOC(=O)c1cc(C)sc1NC(=O)c1ccccc1OC | O=C(Nc1cccs1)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | [O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.013887 | Cc1ccc([C@@H](CNC(=O)c2cccc(Cl)c2)[NH+](C)C)o1 | O=C(NCCc1ccco1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C][O][Ring2][Ring1][Ring2] | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.761734 | COc1ccc(C[NH2+]Cc2cccc(C)c2)cc1OC[C@H](O)C[NH+]1CCCCCCC1 | c1ccc(C[NH2+]Cc2cccc(OCCC[NH+]3CCCCCCC3)c2)cc1 | [C][O][C][=C][C][=C][Branch1][#C][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][S][O][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2] | [C][=C][C][=C][Branch2][Ring1][=N][C][NH2+1][C][C][=C][C][=C][C][Branch1][#C][O][C][C][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O] |
11.418385 | CO[C@H]1COC[C@@H](N(C)C(=O)c2[nH]c3c(Cl)cccc3c2C)[C@@H]1O | O=C(N[C@H]1CCCOC1)c1cc2ccccc2[nH]1 | [C][O][C@H1][C][O][C][C@@H1][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Branch1][O] | [O][=C][Branch1][#Branch2][N][C@H1][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
10.338772 | O=S1(=O)c2ccccc2[C@]2(CCN(S(=O)(=O)C3CC3)C2)N1Cc1cccnc1 | O=S1(=O)c2ccccc2[C@]2(CCN(S(=O)(=O)C3CC3)C2)N1Cc1cccnc1 | [O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
7.562075 | COc1ccc(C(=O)[O-])cc1NC(=O)c1sc2nc(C)ccc2c1N | O=C(Nc1ccccc1)c1cc2cccnc2s1 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
6.21954 | CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2Cl)cc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.242135 | C[C@H]1C[NH+](Cc2ccon2)C[C@H](C)S1 | c1cc(C[NH+]2CCSCC2)no1 | [C][C@H1][C][NH1+1][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][C@H1][Branch1][C][C][S][Ring1][=N] | [C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][S][C][C][Ring1][=Branch1][=N][O][Ring1][N] |
9.047971 | CN1C(=O)CC[C@H]1Cn1ccnc1-c1cccc2c1oc1ccccc12 | O=C1CC[C@@H](Cn2ccnc2-c2cccc3c2oc2ccccc23)N1 | [C][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | [O][=C][C][C][C@@H1][Branch2][Ring1][N][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Ring2][Ring1][Branch2] |
7.682017 | CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2[C@H]3C[C@H]4[C@@H]2C(=O)O[C@H]4C3)cc1 | O=C(COC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]1C(=O)O[C@H]3C2)Nc1ccccc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@H1][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@H1][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.244169 | CC1(C)[C@H](C(N)=S)C(=O)NC(=O)[C@H]1C#N | O=C1CCCC(=O)N1 | [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=S][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Ring1][N][C][#N] | [O][=C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1] |
6.716921 | Cc1noc(C)c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 | O=S(=O)(c1cnoc1)N1CCCCC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2] | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][=N][O][C][=Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
5.587303 | O=S1(=O)C[C@@H]2O[C@@H]3CS(=O)(=O)C[C@H]3O[C@H]2C1 | O=S1(=O)C[C@@H]2O[C@@H]3CS(=O)(=O)C[C@H]3O[C@H]2C1 | [O][=S][=Branch1][C][=O][C][C@@H1][O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][C@H1][Ring1][O][C][Ring1][#C] | [O][=S][=Branch1][C][=O][C][C@@H1][O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][C@H1][Ring1][O][C][Ring1][#C] |
8.011933 | CCOc1cc(C)ccc1OCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1CC | O=C(CSc1nnc(COc2ccccc2)[nH]1)NCc1ccccc1 | [C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][C] | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.541704 | Cc1cc(NC(=O)C(=O)NC[C@H](O)c2ccc3c(c2)CCO3)no1 | O=C(NCCc1ccc2c(c1)CCO2)C(=O)Nc1ccon1 | [C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1] |
11.033459 | CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O | O=C1NC(=O)N2[C@@H](c3ccccc3)c3[nH]c4ccccc4c3C[C@@H]12 | [C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N][=O] | [O][=C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] |
7.215557 | COc1ccc(C)cc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3cccc(Cl)c3)no2)c1=O | O=C(Cn1cccc(-c2nc(-c3ccccc3)no2)c1=O)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][Ring2][=O] | [O][=C][Branch2][Ring1][#C][C][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][P][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.491666 | O=C(c1csc(Cc2ccccc2)n1)N1C[C@H](O)CO1 | O=C(c1csc(Cc2ccccc2)n1)N1CCCO1 | [O][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][C][O][Ring1][Branch1] |
7.879183 | Cc1nn(C)cc1S(=O)(=O)Nc1nn(Cc2ccccc2Cl)cc1Br | O=S(=O)(Nc1ccn(Cc2ccccc2)n1)c1cn[nH]c1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N][Br] | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][C][=N][NH1][C][=Ring1][Branch1] |
6.474945 | COc1ccc(-c2noc(C(=O)NC3CCCCCC3)n2)cc1OC | O=C(NC1CCCCCC1)c1nc(-c2ccccc2)no1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C] | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
11.501259 | COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)cc1 | O=C(C1=CC(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1)c1cn[nH]c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][C@@H1][C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] |
8.460714 | COc1ccc(C[C@]2(CCC(=O)NC[C@H]3COc4ccccc4O3)CCC(=O)N2)c(F)c1 | O=C(CC[C@@]1(Cc2ccccc2)CCC(=O)N1)NC[C@H]1COc2ccccc2O1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C@][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][=C] | [O][=C][Branch2][Ring1][Branch2][C][C][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=N][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
11.011127 | COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)NC2CC2)c1C#N | O=C(CSc1cc(-c2ccccc2)cc(-c2ccccc2)n1)NC1CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2][C][#N] | [O][=C][Branch2][Ring1][S][C][S][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][N][C][C][C][Ring1][Ring1] |
10.57376 | O=C(Nc1ccccc1Cn1cncn1)N1CC2(CCC2)[C@H]1c1ccccc1 | O=C(Nc1ccccc1Cn1cncn1)N1CC2(CCC2)[C@H]1c1ccccc1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.728617 | CN1CC[NH+](CCCNc2nc(-c3cccnc3)nc3c2cnn3C)CC1 | c1cncc(-c2nc(NCCC[NH+]3CCNCC3)c3cn[nH]c3n2)c1 | [C][N][C][C][NH1+1][Branch2][Ring1][=N][C][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=N][N][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch2] | [C][=C][N][=C][C][Branch2][Ring1][=N][C][=N][C][Branch1][=N][N][C][C][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][=C][C][=N][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] |
6.581751 | O=C([O-])c1cn2cc(Cl)cc(Cl)c2[nH+]1 | c1ccn2cc[nH+]c2c1 | [O][=C][Branch1][C][O-1][C][=C][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Ring1][Branch2][=NH1+1][Ring1][O] | [C][C][=C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
6.980246 | COc1cc(-n2cnnn2)ccc1NC(=O)c1cn2cccnc2[nH+]1 | O=C(Nc1ccc(-n2cnnn2)cc1)c1cn2cccnc2[nH+]1 | [C][O][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2] | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2] |
9.086558 | O=C(c1cccc(Cl)c1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1 | O=C(c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] |
8.687597 | Cc1c(CNC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cnn1C | O=C(NCc1cn[nH]c1)c1cc2nc(-c3ccco3)ccn2n1 | [C][C][=C][Branch2][Ring2][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C][N][=Ring2][Ring1][C][C][=N][N][Ring2][Ring1][O][C] | [O][=C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][N][Ring1][O][N][=Ring1][=C] |
9.717433 | Cn1cc(C[NH2+]Cc2ccc(F)cc2)c(C(F)(F)F)n1 | c1ccc(C[NH2+]Cc2cn[nH]c2)cc1 | [C][N][C][=C][Branch1][#C][C][NH2+1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring1] | [C][=C][C][=C][Branch1][O][C][NH2+1][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][=C] |
10.720166 | O=C(CNC(=O)c1ccc(F)cc1F)Nc1cccc(COc2cccc(F)c2)c1 | O=C(CNC(=O)c1ccccc1)Nc1cccc(COc2ccccc2)c1 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][#C] | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] |
10.884748 | CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(C(C)(C)C)cc1 | O=C(CNC(=O)c1ccccc1)NCc1ccccc1 | [C][S][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.541422 | O=C(Nc1ccccc1Cl)[C@@H]1[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 | O=C(Nc1ccccc1)[C@@H]1[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@@H1][C@H1][C][=Branch1][C][=O][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@][Ring1][P][C][=C][C@H1][Ring2][Ring1][Branch1][O][Ring1][Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C@H1][C][=Branch1][C][=O][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@][Ring1][P][C][=C][C@H1][Ring2][Ring1][Branch1][O][Ring1][Branch1] |
7.976863 | CC(C)Oc1ccc(C(=O)Nc2nn(C)c3c2[C@H](C)CC(=O)N3)cc1 | O=C1CCc2c(NC(=O)c3ccccc3)n[nH]c2N1 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | [O][=C][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][=Ring1][=C][N][Ring2][Ring1][C] |
9.354218 | COc1cc(OC)c2c(C)c(CC(=O)NCCC[NH+](C)C)c(=O)oc2c1 | O=c1ccc2ccccc2o1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | [O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
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