DockingScore float64 0 15.3 | smiles stringlengths 11 160 | scaffold_smiles stringlengths 5 104 | selfies stringlengths 45 479 | scaffold_selfies stringlengths 23 365 |
|---|---|---|---|---|
6.434288 | N#CCC(=O)c1ccc(Br)o1 | c1ccoc1 | [N][#C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1] | [C][C][=C][O][C][=Ring1][Branch1] |
5.347031 | O=S(=O)(c1ccccc1)c1cnns1 | O=S(=O)(c1ccccc1)c1cnns1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=N][S][Ring1][Branch1] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=N][S][Ring1][Branch1] |
10.428935 | COc1ccc(OC)c(-c2nc(C[N@@H+]3CC[C@]4(O)CCCC[C@@H]4C3)c(C)o2)c1 | c1ccc(-c2nc(C[N@@H+]3CCC4CCCC[C@@H]4C3)co2)cc1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][Ring1][C][N@@H1+1][C][C][C@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C][Ring1][O][=C][Branch1][C][C][O][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][N@@H1+1][C][C][C][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=C][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] |
11.365572 | CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2ccc(C)n2)cc1 | O=C(Cn1cccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.164418 | COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F | O=C(Cn1nnc2ccccc21)N(Cc1ccccc1)c1ccccc1 | [C][O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.293104 | O=C([O-])CNC(=O)Cc1ccc(NC(=O)[C@H]2CC23CCOCC3)cc1 | O=C(Nc1ccccc1)[C@H]1CC12CCOCC2 | [O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1] |
12.290502 | Cc1ccc(C)c(CSc2nc(C[NH+]3CCOCC3)nc3ccccc23)c1 | c1ccc(CSc2nc(C[NH+]3CCOCC3)nc3ccccc23)cc1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C][S][C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][N][C][S][C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] |
6.652417 | O=C1c2ccncc2C(=O)N1c1ccc([N+](=O)[O-])cc1 | O=C1c2ccncc2C(=O)N1c1ccccc1 | [O][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [O][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.419885 | CCSc1ccccc1NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1 | O=C(Nc1ccccc1)N1CCO[C@H](c2ccccc2)C1 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
9.42748 | Cc1noc([C@H]2C[N@H+](Cc3cnc4c(cnn4C(C)C)c3)C[C@H](C)O2)n1 | c1noc([C@H]2C[N@H+](Cc3cnc4[nH]ncc4c3)CCO2)n1 | [C][C][=N][O][C][Branch2][Ring2][Branch1][C@H1][C][N@H1+1][Branch2][Ring1][=Branch1][C][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2] | [C][=N][O][C][Branch2][Ring1][=Branch2][C@H1][C][N@H1+1][Branch1][#C][C][C][=C][N][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][O][Ring1][S][=N][Ring2][Ring1][Branch1] |
9.050298 | COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)c1 | O=C(CSc1nnc2c(n1)[nH]c1ccccc12)NCc1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.533493 | CC[C@H](C)Oc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1Cl | O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccccc1 | [C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][C][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2][Cl] | [O][=C][N][C][=Branch1][C][=S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.584438 | O=C1C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 | O=C1C[C@@H]([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1ccccc1 | [O][=C][C][C@@H1][Branch2][Ring1][=Branch1][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | [O][=C][C][C@@H1][Branch2][Ring1][Ring1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.748971 | Cc1noc(C)c1S(=O)(=O)N1CC[S@@](=O)C(C)(C)C1 | O=S1CCN(S(=O)(=O)c2cnoc2)CC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S@@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] | [O][=S][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][Ring1][=C] |
8.342919 | O=C(Nc1ccccc1Cl)N(Cc1ccccn1)Cc1ccco1 | O=C(Nc1ccccc1)N(Cc1ccccn1)Cc1ccco1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1] |
7.28643 | CC(C)c1nnc2sc(C[C@H]3C(=O)N(C)C(=O)N3C)nn12 | O=C1NC(=O)[C@H](Cc2nn3cnnc3s2)N1 | [C][C][Branch1][C][C][C][=N][N][=C][S][C][Branch2][Ring1][Ring1][C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=N][N][Ring2][Ring1][C][Ring1][#C] | [O][=C][N][C][=Branch1][C][=O][C@H1][Branch1][=C][C][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][N][Ring1][#C] |
6.518721 | CCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c(c(=O)c3ccccc3n2C)c1=O | O=c1[nH]c(-c2ccccc2)nc2[nH]c3ccccc3c(=O)c12 | [C][C][C][C][N][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][Ring2][Ring1][N][=O] | [O][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=Ring1][O] |
9.071042 | O=C(CCn1cnc2ccccc21)NCCCOC1CCCC1 | O=C(CCn1cnc2ccccc21)NCCCOC1CCCC1 | [O][=C][Branch1][S][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1] | [O][=C][Branch1][S][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1] |
9.365852 | O=C([C@@H]1CCOC1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)no1 | O=C([C@@H]1CCOC1)N1CCC[C@@H]1c1nc(Cc2ccccc2)no1 | [O][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][=N] | [O][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N] |
9.11129 | Cc1ccc([C@H](NC(=O)COc2ccc(Cl)cc2)c2ccccc2)cc1 | O=C(COc1ccccc1)NC(c1ccccc1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.655985 | Cc1ccc([C@@H]2c3c(oc4cc(C)ccc4c3=O)C(=O)N2Cc2cccnc2)cc1 | O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccccc2)N1Cc1cccnc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][C][=C][Branch1][P][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | [O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
6.760448 | CC(C)c1ccccc1Oc1ccccc1N | c1ccc(Oc2ccccc2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | [C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] |
8.255503 | COC(=O)c1c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)sc2c1CCCC2 | O=C(Nc1nnc(S(=O)(=O)Nc2cc3c(s2)CCCC3)s1)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][S][C][=C][Ring2][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.326363 | COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccco3)[nH]2)c1 | O=C(CSc1nnc(-c2ccco2)[nH]1)Nc1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.252607 | O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl | O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 | [O][=C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | [O][=C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C@@H1][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.649037 | CC(C)N1C(=O)CO[C@@H](C(=O)[O-])[C@@H]1c1ccccc1 | O=C1COC[C@H](c2ccccc2)N1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][C][O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N] |
10.3534 | O=C(C[C@H](C(=O)[O-])N1CC[NH2+]CC1)Nc1ccc(Cl)cc1 | O=C(CCN1CC[NH2+]CC1)Nc1ccccc1 | [O][=C][Branch2][Ring1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][C][NH2+1][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [O][=C][Branch1][O][C][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.629587 | O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1)[C@@H]1C=C[C@H]2C12CC2 | O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccccc1)[C@@H]1C=C[C@H]2C12CC2 | [O][=C][C@H1][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][=Branch1][/N][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C@@H1][C][=C][C@H1][Ring2][Ring1][Ring2][C][Ring1][Branch1][C][C][Ring1][Ring1] | [O][=C][C@H1][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][Ring1][=Branch1][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=C][C@H1][Ring1][P][C][Ring1][Branch1][C][C][Ring1][Ring1] |
7.389696 | O=S(=O)(NCc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCO2 | O=S(=O)(NCc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCO2 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
10.703222 | C=C1[C@H](C(=O)Nc2cccc(SC)c2)[C@@H]1C(=O)Nc1cccc(SC)c1 | C=C1[C@H](C(=O)Nc2ccccc2)[C@@H]1C(=O)Nc1ccccc1 | [C][=C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][C@@H1][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2] | [C][=C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.030849 | O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)N1CCN(c2ccccc2F)CC1 | O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][C][=C][C@@H1][Ring1][Branch2][C][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][C][=C][C@@H1][Ring1][Branch2][C][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
10.804781 | CC[C@H]1C[N@@H+](Cc2ccc(O)c(OC)c2)Cc2cc(OC)ccc2O1 | c1ccc(C[N@@H+]2CCOc3ccccc3C2)cc1 | [C][C][C@H1][C][N@@H1+1][Branch1][P][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch1][P][C][N@@H1+1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][Ring2][Ring1][C] |
6.146989 | COc1cc(OC)cc(N(C)S(=O)(=O)c2ccsc2C(=O)n2nc(C)cc2C)c1 | O=C(c1sccc1S(=O)(=O)Nc1ccccc1)n1cccn1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][Branch2][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] |
7.615767 | Cc1csc([C@H](C)NC(=O)c2ccc(S(N)(=O)=O)cc2)n1 | O=C(NCc1nccs1)c1ccccc1 | [C][C][=C][S][C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.384811 | C[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)c1ccccn1 | O=C(NCc1ccccn1)c1cc2ccccc2[nH]1 | [C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
12.215206 | O=C1N[C@@H](CO)C(=O)N2C[C@@H]([NH2+]Cc3ccccc3Cl)C[C@H]12 | O=C1NCC(=O)N2C[C@@H]([NH2+]Cc3ccccc3)C[C@H]12 | [O][=C][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C@H1][Ring2][Ring1][Branch1][Ring1][=C] | [O][=C][N][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][Ring1][=N] |
7.626504 | CCOC(=O)[C@@]1(C)CC(c2cnc(N3CCOCC3)nc2)=NO1 | c1nc(N2CCOCC2)ncc1C1=NOCC1 | [C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][=N][O][Ring2][Ring1][C] | [C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=N][O][C][C][Ring1][Branch1] |
12.479438 | CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccccc2Cl)C1 | O=C(c1cccs1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.466149 | Cc1cccc(Cl)c1S(=O)(=O)N1CCC2(CCC(=O)N(C)C2)CC1 | O=C1CCC2(CCN(S(=O)(=O)c3ccccc3)CC2)CN1 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][=N] | [O][=C][C][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][N][Ring2][Ring1][Ring2] |
4.800423 | O=C([O-])CS(=O)(=O)N1CCOCC1 | C1COCCN1 | [O][=C][Branch1][C][O-1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | [C][C][O][C][C][N][Ring1][=Branch1] |
6.59923 | CN(C)S(=O)(=O)c1ccc(OCCOc2ccc(F)c(Cl)c2)cc1 | c1ccc(OCCOc2ccccc2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | [C][=C][C][=C][Branch1][=N][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] |
7.138641 | O=S(=O)(c1ccccc1OC(F)(F)F)N1[C@@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 | O=S(=O)(c1ccccc1)N1[C@@H]2CC[C@H]1CC(n1cccn1)C2 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][O][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][Ring1][=N] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][N] |
8.139211 | CCOc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(OCC)cc1NC(C)=O | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][C][O][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Branch1][Ring2][O][C][C][C][=C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=O] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.929616 | Cc1cc(C[C@@H]2CN(C(=O)c3cccc(C(C)C)c3)C[C@@H]2O)on1 | O=C(c1ccccc1)N1CC[C@H](Cc2ccno2)C1 | [C][C][C][=C][Branch2][Ring1][S][C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C@@H1][Ring1][S][O][O][N][=Ring2][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][=Branch2][C][C][=C][C][=N][O][Ring1][Branch1][C][Ring1][O] |
10.097571 | O=C(/[NH+]=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1 | O=C(/[NH+]=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring2][C][/NH1+1][=C][\S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][N][/NH1+1][=C][\S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.490534 | COC(=O)c1cc(NC(=O)N2CCC(CO)CC2)ccc1Cl | O=C(Nc1ccccc1)N1CCCCC1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][Cl] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
10.707972 | COc1ccc(C[N@@H+]2Cc3ccccc3OC[C@H]2Cn2ccnc2)c(OC)c1 | c1ccc(C[N@@H+]2Cc3ccccc3OC[C@H]2Cn2ccnc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Ring1][O][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Ring1][O][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] |
9.695342 | CN1C(=O)[C@@H](CC(=O)NCCc2nc3ccccc3[nH]2)N(C)C1=O | O=C(C[C@H]1NC(=O)NC1=O)NCCc1nc2ccccc2[nH]1 | [C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | [O][=C][Branch1][=N][C][C@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
7.746733 | CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 | O=C(C1=CC(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccccc1 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Ring1][=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][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.17848 | COC[C@@H]1C[N@@H+](C)CC12CC[NH+](Cc1ccc(C)s1)CC2 | c1csc(C[NH+]2CCC3(CC[NH2+]C3)CC2)c1 | [C][O][C][C@@H1][C][N@@H1+1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][NH1+1][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][=N] | [C][=C][S][C][Branch2][Ring1][C][C][NH1+1][C][C][C][Branch1][#Branch1][C][C][NH2+1][C][Ring1][Branch1][C][C][Ring1][#Branch2][=C][Ring1][S] |
8.183187 | CN(c1cc(C(=O)Nc2cccc(Br)c2)ccc1Cl)S(C)(=O)=O | O=C(Nc1ccccc1)c1ccccc1 | [C][N][Branch2][Ring1][N][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Cl][S][Branch1][C][C][=Branch1][C][=O][=O] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.87921 | O=[S@@]([O-])c1cccc(Cl)c1Cl | c1ccccc1 | [O][=S@@][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.514074 | COc1ccc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2cccs2)nn1 | C1=Nc2c(cnn2-c2cccnn2)[C@@H](c2cccs2)C1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring2][Ring1][=Branch1] | [C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][N][=N][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Ring2] |
8.060036 | Clc1cccc(Cl)c1/C=N/N1CCN(c2ccccn2)CC1 | C(=N/N1CCN(c2ccccn2)CC1)\c1ccccc1 | [Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][/C][=N][/N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | [C][=Branch2][Ring1][Ring2][=N][/N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][\C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.658709 | Cc1ccc2c(=O)c(I)c[nH]c2c1C | O=c1cc[nH]c2ccccc12 | [C][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][I][=C][NH1][C][Ring1][Branch2][=C][Ring1][N][C] | [O][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
9.944269 | O=C([C@H]1CCc2ccccc2O1)N1[C@@H]2CC[C@H]1CC(Oc1ccncc1)C2 | O=C([C@H]1CCc2ccccc2O1)N1[C@@H]2CC[C@H]1CC(Oc1ccncc1)C2 | [O][=C][Branch1][#C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C] | [O][=C][Branch1][#C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C] |
7.786412 | Cc1c(C(=O)N2C[C@H]3CCc4nnc(-c5ccccc5)n4[C@@H]3C2)cnn1C | O=C(c1cn[nH]c1)N1C[C@H]2CCc3nnc(-c4ccccc4)n3[C@@H]2C1 | [C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C@@H1][Ring1][#C][C][Ring2][Ring1][C][C][=N][N][Ring2][Ring1][=Branch2][C] | [O][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C@H1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C@@H1][Ring1][#C][C][Ring2][Ring1][C] |
9.722807 | CCCn1cnnc1CN(C)C(=O)[C@H]1CCC[N@@H+](C2CC[NH+](C)CC2)C1 | O=C(NCc1nnc[nH]1)[C@H]1CCC[N@@H+](C2CC[NH2+]CC2)C1 | [C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][N@@H1+1][Branch1][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][=N] | [O][=C][Branch1][#Branch2][N][C][C][=N][N][=C][NH1][Ring1][Branch1][C@H1][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][Ring1][N] |
6.113531 | CC(=O)N(c1nc(C)c(C(=O)Nc2nnc(C)s2)s1)C(C)C | O=C(Nc1nncs1)c1cncs1 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][=N][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][S][Ring1][#C][C][Branch1][C][C][C] | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][N][=C][S][Ring1][Branch1] |
6.959099 | Cc1nn([C@@H](C[NH3+])C(C)C)c(C)c1Cl | c1cn[nH]c1 | [C][C][=N][N][Branch1][O][C@@H1][Branch1][Ring1][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][N][Cl] | [C][C][=N][NH1][C][=Ring1][Branch1] |
6.580023 | N#Cc1ccccc1S(=O)(=O)NCC(=O)[O-] | c1ccccc1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.617982 | COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 | O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][N] | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] |
6.714967 | CCN1C(=O)C[C@H]([NH+]2CCC(C3CCN(S(=O)(=O)N4CCCC4)CC3)CC2)C1=O | O=C1C[C@H]([NH+]2CCC(C3CCN(S(=O)(=O)N4CCCC4)CC3)CC2)C(=O)N1 | [C][C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring2][Branch1][NH1+1][C][C][C][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch2][=O] | [O][=C][C][C@H1][Branch2][Ring2][Branch1][NH1+1][C][C][C][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2] |
7.684532 | CC[C@H](NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccccc1 | O=C(NCc1ccccc1)c1ccc(CNS(=O)(=O)c2ccccc2)cc1 | [C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][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][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] |
9.418005 | C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@H]2C[C@H]2C)CC1 | O=C(C1CC1)N1CCC(Cc2cccc(-c3cccs3)c2)CC1 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring2][Ring1][Branch2] | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][C] |
6.152441 | O=[N+]([O-])c1ccc(Br)c2cccnc12 | c1ccc2ncccc2c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1] | [C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
11.303654 | COc1ccc([C@@H](Cc2nc3ccccc3[nH]2)NC(=O)c2ccc(C)cc2)cc1 | O=C(N[C@H](Cc1nc2ccccc2[nH]1)c1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][O][N][C@H1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.790484 | Cc1cc(OCC(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2Cl)ccc1Cl | O=C(COc1ccccc1)Nc1ccccc1 | [C][C][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][=Branch1][Cl] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.40505 | Cc1cc(NC(=O)[C@@H](C)n2ccc(C(F)(F)F)n2)n(C2CCCC2)n1 | O=C(Cn1cccn1)Nc1ccnn1C1CCCC1 | [C][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring2][Ring1][Branch2] | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
7.356927 | Cc1cccc(NC(=O)C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)c1C | O=C(Nc1ccccc1)C(=O)Nc1cnn(CC[NH+]2CCCCC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][=N][=C][Ring2][Ring1][=Branch2][C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][=N] |
6.543729 | COCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccc(C)c1 | O=C(CSc1nnc(-c2ccccc2)[nH]1)N1CCN(c2ccccc2)CC1 | [C][O][C][C][N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][N][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
8.612378 | O=C([O-])c1cc(NS(=O)(=O)C[C@@H]2CCCCO2)ccc1Br | O=S(=O)(C[C@@H]1CCCCO1)Nc1ccccc1 | [O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][P][Br] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.087389 | CSCC[C@H](C(=O)[O-])n1cnnn1 | c1nnn[nH]1 | [C][S][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=N][N][=N][Ring1][Branch1] | [C][=N][N][=N][NH1][Ring1][Branch1] |
11.81427 | O=C(Nc1ccc2[nH]ccc2c1)N1CCCC[C@@H]1CCn1cccn1 | O=C(Nc1ccc2[nH]ccc2c1)N1CCCC[C@@H]1CCn1cccn1 | [O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] | [O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] |
7.469746 | Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2)c(C)c1N(C)S(C)(=O)=O | O=C(CCNS(=O)(=O)c1ccccc1)N1CCCC1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | [O][=C][Branch2][Ring1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] |
9.214204 | COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2)c1 | O=C(Nc1cccc(C#Cc2ccccc2)c1)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.164054 | N#Cc1ccc(OC[C@@]23COC[C@@H]2C[N@@H+](Cc2ccsc2)C3)nc1 | c1ccc(OC[C@@]23COC[C@@H]2C[N@@H+](Cc2ccsc2)C3)nc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C@@][C][O][C][C@@H1][Ring1][Branch1][C][N@@H1+1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C][N][=C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C@@][C][O][C][C@@H1][Ring1][Branch1][C][N@@H1+1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C][N][=C][Ring2][Ring1][=Branch1] |
7.806008 | Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCCC1 | O=C(CCc1cnn(-c2ccccc2)c1)N1CCCC1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][C][C][Ring1][Branch1] |
10.257496 | Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NC[C@@H]1CCOC1 | O=C(NC[C@@H]1CCOC1)c1cc2ccccc2cc1OCc1cnoc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][O][C][Ring1][Branch1] | [O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][C][C][=N][O][C][=Ring1][Branch1] |
9.556849 | O[C@]1(C[NH2+][C@H]2CCc3c(F)ccc(Br)c32)CCSC1 | c1ccc2c(c1)CC[C@@H]2[NH2+]CC1CCSC1 | [O][C@][Branch2][Ring1][=Branch1][C][NH2+1][C@H1][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][Ring1][O][C][C][S][C][Ring2][Ring1][C] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch1][NH2+1][C][C][C][C][S][C][Ring1][Branch1] |
10.205005 | Cc1cc(C)c(NC(=O)CNC(=O)C[N@@H+](C)[C@@H]2CCCc3ccccc32)c(C)c1 | O=C(C[NH2+][C@@H]1CCCc2ccccc21)NCC(=O)Nc1ccccc1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N@@H1+1][Branch1][C][C][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][N] | [O][=C][Branch1][P][C][NH2+1][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.804592 | Clc1ccccc1-n1nnnc1C(Cl)(Cl)c1nnnn1-c1ccccc1Cl | c1ccc(-n2nnnc2Cc2nnnn2-c2ccccc2)cc1 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][C][Cl][Branch1][C][Cl][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | [C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=N][N][=C][Ring1][Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] |
6.176535 | COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 | O=S(=O)(c1ccccc1)N1CCC(c2nnnn2-c2ccccc2)CC1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][N][N][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=C] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] |
10.906607 | CCC[N@@H+]1CC2(CC[NH+](C)CC2)C[C@@H]1C(=O)NCCc1ccc(C)o1 | O=C(NCCc1ccco1)[C@H]1CC2(CC[NH2+]CC2)C[NH2+]1 | [C][C][C][N@@H1+1][C][C][Branch1][O][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][C@@H1][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2] |
6.01478 | CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1 | O=C(Nc1ccc(S(=O)(=O)[N-]c2ccon2)cc1)c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][C][=C][O][N][=Ring1][Branch1][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.372976 | CC(=O)N(Cc1ccccc1)Cc1nc2sc(C)c(C)c2c(=O)[nH]1 | O=c1[nH]c(CNCc2ccccc2)nc2sccc12 | [C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N] | [O][=C][NH1][C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][S][C][=C][C][Ring2][Ring1][C][=Ring1][Branch1] |
8.181361 | COc1ccc(NCC(=O)Nc2ccc(Br)cc2F)cc1OC(F)F | O=C(CNc1ccccc1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][F][F] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.022026 | CC(C)[NH2+]C[C@@H](O)COC1CCC(C(C)(C)C)CC1 | C1CCCCC1 | [C][C][Branch1][C][C][NH2+1][C][C@@H1][Branch1][C][O][C][O][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2] | [C][C][C][C][C][C][Ring1][=Branch1] |
7.443832 | Nc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1 | O=C(CSc1ncc(NC(=O)c2ccccc2)c(=O)[nH]1)Nc1ccccc1 | [N][C][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][=N][C][S][C][=N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.372629 | COc1ccc(-n2cc[nH+]c2C(C)(C)C[NH+]2CCOCC2)cn1 | c1cncc(-n2cc[nH+]c2CC[NH+]2CCOCC2)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | [C][=C][N][=C][C][Branch2][Ring1][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] |
7.150369 | COc1ccc(Sc2ncnc3onc(C)c23)cc1 | c1ccc(Sc2ncnc3oncc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][C][=N][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1][C][=C][Ring1][P] | [C][=C][C][=C][Branch1][#C][S][C][=N][C][=N][C][O][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][S] |
11.503181 | O=C(c1cccc2ccccc12)[C@H]1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 | O=C(c1cccc2ccccc12)[C@H]1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 | [O][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][P] | [O][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][P] |
10.507662 | COc1cccc(-c2[nH]ncc2C(=O)NC2CCC(C)CC2)c1 | O=C(NC1CCCCC1)c1cn[nH]c1-c1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.244328 | Cc1ccc(F)cc1C(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@@H]1C1CC[NH+]2CC1 | O=C(c1ccccc1)N1C[C@@H](c2ccccc2)[C@H]2[C@@H]1C1CC[NH+]2CC1 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C@@H1][Ring1][O][C][C][C][NH1+1][Ring1][=Branch1][C][C][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C@@H1][Ring1][O][C][C][C][NH1+1][Ring1][=Branch1][C][C][Ring1][=Branch1] |
10.514519 | CN1C(=O)CC[C@@H](C(=O)NCc2ccccc2F)[C@H]1c1ccc(F)cc1 | O=C1CC[C@@H](C(=O)NCc2ccccc2)[C@@H](c2ccccc2)N1 | [C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@H1][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [O][=C][C][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1] |
9.282366 | Cc1ccc(NC2(C(=O)NCCC(=O)Nc3ccc(F)cc3)CCCCC2)cc1 | O=C(CCNC(=O)C1(Nc2ccccc2)CCCCC1)Nc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N] | [O][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.136622 | C[C@@]12CC[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1CC[C@@H]2C(=O)C[n+]1ccccc1 | O=C(C[n+]1ccccc1)[C@H]1CC[C@H]2C1CC[C@H]1C3CCCCC3=CC[C@H]12 | [C][C@@][C][C][C@@H1][C@@H1][Branch1][P][C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C][Ring1][Branch1][C][C][C@H1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][C@H1][Ring1][#Branch2][Ring1][=C] |
9.236592 | C[C@@H]1C[NH+]=C(N2CCN(C(=O)CCCc3cccs3)CC2)S1 | O=C(CCCc1cccs1)N1CCN(C2=[NH+]CCS2)CC1 | [C][C@@H1][C][NH1+1][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S][S][Ring2][Ring1][Branch1] | [O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][Branch2][C][=NH1+1][C][C][S][Ring1][Branch1][C][C][Ring1][O] |
9.656695 | CCn1cnnc1CNC(=O)C1(c2cccc(C)c2)CCCC1 | O=C(NCc1nnc[nH]1)C1(c2ccccc2)CCCC1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] | [O][=C][Branch1][#Branch2][N][C][C][=N][N][=C][NH1][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] |
6.028841 | COc1cc(-c2c3c(C)nn(-c4ccccc4)c3nc3[nH]c(=O)[nH]c(=O)c23)cc(OC)c1O | O=c1[nH]c(=O)c2c(-c3ccccc3)c3cnn(-c4ccccc4)c3nc2[nH]1 | [C][O][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O] | [O][=C][NH1][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][#Branch2] |
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