DockingScore float64 0 15.3 | smiles stringlengths 11 160 | scaffold_smiles stringlengths 5 104 | selfies stringlengths 45 479 | scaffold_selfies stringlengths 23 365 |
|---|---|---|---|---|
5.932721 | CCCOc1ccc(Cc2c([O-])nc(SCc3cc(C(C)=O)ccc3OC)[nH]c2=O)cc1C | O=c1[nH]c(SCc2ccccc2)ncc1Cc1ccccc1 | [C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][=C][Branch1][C][O-1][N][=C][Branch2][Ring1][Ring2][S][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][NH1][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][N][C] | [O][=C][NH1][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.547983 | CC[C@@H](NS(=O)(=O)N1CC[NH+](C)CC1)c1cccc(C)n1 | O=S(=O)(NCc1ccccn1)N1CC[NH2+]CC1 | [C][C][C@@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1] |
10.075468 | Cc1cccc(OCc2ccc(C(=O)N[C@H](C)C(=O)N3CCCCC3)o2)c1 | O=C(NCC(=O)N1CCCCC1)c1ccc(COc2ccccc2)o1 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][#C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] |
6.45441 | CCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2ccccc2F)S(C)(=O)=O)CC1 | O=C(CNc1ccccc1)N1CCNCC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1] |
10.205853 | O=C(CNC(=O)c1ccccc1)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 | O=C(CNC(=O)c1ccccc1)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][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][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][C] |
9.794691 | O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(F)F | O=C(NCCc1c[nH]c2ccccc12)c1ccccc1 | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.980788 | Cc1c2cnn(CC(=O)NCc3ccccc3Cl)c(=O)c2c(C)n1Cc1ccccc1 | O=C(Cn1ncc2cn(Cc3ccccc3)cc2c1=O)NCc1ccccc1 | [C][C][=C][C][=N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=C][Branch1][C][C][N][Ring2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][O][C][N][N][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring1][S][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.611645 | O=C([O-])[C@H]1[C@H](C(=O)Nc2ccc(OC(F)F)cc2)[C@H]2C=C[C@@H]1CC2 | O=C(Nc1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1CC2 | [O][=C][Branch1][C][O-1][C@H1][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C@H1][C][=C][C@@H1][Ring2][Ring1][Ring1][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1] |
4.678122 | O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1cccc([N+](=O)[O-])c1 | O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccccc1 | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.750645 | CCC(=O)Nc1ccc(C)c(NC(=O)[C@H](c2cccnc2)[NH+]2CCOCC2)c1 | O=C(Nc1ccccc1)[C@H](c1cccnc1)[NH+]1CCOCC1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1] |
5.75899 | Cc1nc(N2C[C@@H](C)O[C@@H](C)C2)c2c(n1)c(C)nn2C | c1nc(N2CCOCC2)c2[nH]ncc2n1 | [C][C][=N][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=C][C][=Branch1][Ring2][=N][Ring1][=C][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | [C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][NH1][N][=C][C][Ring1][Branch1][=N][Ring1][#C] |
10.491723 | Cc1cc(C)c(OC[C@@H](O)C[N@@H+]2CCCC[C@@H]2C)c(C)c1 | c1ccc(OCCC[NH+]2CCCCC2)cc1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][O][C][C@@H1][Branch1][C][O][C][N@@H1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | [C][=C][C][=C][Branch1][=N][O][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] |
7.49291 | CSc1ccc(C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)cc1 | O=C(NC1CC[NH+](C[C@@H]2CCCO2)CC1)c1ccccc1 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][NH1+1][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.180317 | Cc1scc(C(=O)N2Cc3ccccc3[C@H](O)C2)c1-c1ccccc1 | O=C(c1cscc1-c1ccccc1)N1CCc2ccccc2C1 | [C][C][S][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][Ring1][O][C][=Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][S][C][=C][S][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
6.84654 | Cc1nccn1-c1cc(N2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)ncn1 | O=C(COc1ccccc1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][=N][Ring2][Ring1][#Branch1] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][Ring1][P] |
10.457845 | CCn1ccc(CN(CCc2c[nH]c3ccccc23)S(=O)(=O)c2cnn(C)c2)n1 | O=S(=O)(c1cn[nH]c1)N(CCc1c[nH]c2ccccc12)Cc1cc[nH]n1 | [C][C][N][C][=C][C][Branch2][Ring2][Branch1][C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring2][Ring1][O] | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][=C][NH1][N][=Ring1][Branch1] |
10.553513 | CNC(=O)[C@@H]1CN(C(C)C)CC[N@H+]1Cc1ccccc1 | c1ccc(C[NH+]2CCNCC2)cc1 | [C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][N@H1+1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N] |
8.340607 | CCc1nnc(SCC(=O)Nc2ncccn2)n1N | O=C(CSc1nnc[nH]1)Nc1ncccn1 | [C][C][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][Ring1][S][N] | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][NH1][Ring1][Branch1][N][C][=N][C][=C][C][=N][Ring1][=Branch1] |
11.032158 | O=C(CC1(n2cccc2)CCSCC1)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 | O=C(CC1(n2cccc2)CCSCC1)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 | [O][=C][Branch2][Ring1][Ring1][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][S][C][C][Ring1][O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | [O][=C][Branch2][Ring1][Ring1][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][S][C][C][Ring1][O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
9.280197 | O=C(c1cc(Br)cs1)N1CC(Cn2cncn2)C1 | O=C(c1cccs1)N1CC(Cn2cncn2)C1 | [O][=C][Branch1][O][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][#Branch2] | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][#Branch2] |
9.179793 | COc1cccc2[nH]cc([C@H](CC(=O)NCc3ccco3)c3ccccc3)c12 | O=C(C[C@H](c1ccccc1)c1c[nH]c2ccccc12)NCc1ccco1 | [C][O][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring1][#Branch2][C@H1][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][#Branch2][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] |
8.011366 | O=C([C@H](O)Cc1ccccc1)N1CC[C@H](c2ccccc2F)S(=O)(=O)CC1 | O=C(CCc1ccccc1)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1 | [O][=C][Branch1][=C][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][S] | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#C] |
11.674693 | C[C@]1(O)CC[N@@H+](Cc2ccccc2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CC1 | O=C(N[C@H]1CCC[N@@H+](Cc2ccccc2)[C@@H]1c1ccccc1)C1CC1 | [C][C@][Branch1][C][O][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | [O][=C][Branch2][Ring1][=N][N][C@H1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
6.532059 | COC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2C | O=c1[nH]c2ccccc2[nH]c1=O | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O] |
7.898862 | O=C([O-])CCCN1C(=O)COc2ccc(Cl)cc21 | O=C1COc2ccccc2N1 | [O][=C][Branch1][C][O-1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N] | [O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2] |
6.632856 | CCOC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2nncn2c1 | O=S(=O)(Nc1ccccc1)c1ccc2nncn2c1 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
8.623599 | O=C(CCc1ccc(-c2ccccc2)cc1)NCC1(Cn2ccnc2)CC1 | O=C(CCc1ccc(-c2ccccc2)cc1)NCC1(Cn2ccnc2)CC1 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][=Branch2] | [O][=C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][=Branch2] |
8.683941 | CC[C@H](C)[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H](O)COC | c1ccc(Oc2cc(-c3ccccc3)n[nH]2)cc1 | [C][C][C@H1][Branch1][C][C][N@@H1+1][Branch2][Ring2][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][C][C][C][=Ring1][N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@H1][Branch1][C][O][C][O][C] | [C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][Ring2][Ring1][C] |
7.384848 | COCCn1c(C)cc(C(=O)COC(=O)/C=C\c2c(C)nn(-c3ccccc3)c2C)c1C | O=C(/C=C\c1cnn(-c2ccccc2)c1)OCC(=O)c1cc[nH]c1 | [C][O][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][/C][=C][\C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=C][Ring2][Ring1][O][C] | [O][=C][Branch2][Ring1][Ring2][/C][=C][\C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][O][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1] |
6.130615 | Cc1cc(-c2cn3nc4c(nc3[nH+]2)CCCC4)ccc1NC(=O)[C@H](C)N1CCCC1=O | O=C(CN1CCCC1=O)Nc1ccc(-c2cn3nc4c(nc3[nH+]2)CCCC4)cc1 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][N][N][=C][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][C][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=O] | [O][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][N][=C][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] |
9.091217 | C[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)C1CCC1 | O=C(NCCc1ccc2c(c1)CCO2)C1CCC1 | [C][C@@H1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
6.778841 | COc1ccc(C)cc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.791099 | CC(=O)N[C@@H]1CCCN(C(=O)C[NH2+][C@@H](c2ccccc2C)C(C)C)C1 | O=C(C[NH2+]Cc1ccccc1)N1CCCCC1 | [C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][NH2+1][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1] | [O][=C][Branch1][N][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
9.890037 | COC(=O)[C@@H](Cc1ccccc1)[C@H](C)NC(=O)c1ccco1 | O=C(NCCCc1ccccc1)c1ccco1 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] |
7.323866 | COc1ccc(CNC(C)(C)C#N)cc1 | c1ccccc1 | [C][O][C][=C][C][=C][Branch1][N][C][N][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][Ring1][=N] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.211561 | Cc1cc(-c2csc(NC(=O)CCc3nc4ccccc4[nH]3)n2)c(C)s1 | O=C(CCc1nc2ccccc2[nH]1)Nc1nc(-c2ccsc2)cs1 | [C][C][=C][C][Branch2][Ring1][S][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring2][Ring1][Ring1][=C][Branch1][C][C][S][Ring2][Ring1][=Branch2] | [O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][S][Ring1][#Branch2] |
7.860785 | Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C)ccc1F | S=C1N[C@H](c2ccccn2)[C@@H](c2ccc[nH]2)N1c1ccccc1 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=S][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][N][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Ring2][Ring1][Branch2][F] | [S][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.426255 | c1ccc(OCc2nnc3sc(-c4ccncc4)nn23)cc1 | c1ccc(OCc2nnc3sc(-c4ccncc4)nn23)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] |
7.502992 | COc1ccc(-c2noc([C@H](C)N3C(=O)c4ccccc4C3=O)n2)cc1OC | O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][O][C] | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
6.492792 | Cc1nc(-c2ccc(NC(=O)c3nn4cccnc4c3Cl)cc2)cs1 | O=C(Nc1ccc(-c2cscn2)cc1)c1cc2ncccn2n1 | [C][C][=N][C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl][C][=C][Ring2][Ring1][Ring1][=C][S][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] |
7.153563 | Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(C(C)C)c3C)C(=O)NC2=S)c(C)c1 | O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1cc[nH]c1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][/C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring1][=S][C][Branch1][C][C][=C][Ring2][Ring1][O] | [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][NH1][C][=Ring1][Branch1] |
10.027885 | CC[NH+](CC)CCCNc1cc(C)nc2cc(-c3cccc(C)c3)nn12 | c1ccc(-c2cc3ncccn3n2)cc1 | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][N][C][=C][C][Branch1][C][C][=N][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][N][Ring1][P][Ring1][N] | [C][=C][C][=C][Branch1][=C][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring1][#C] |
6.611073 | O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)NCC[NH+]1CCOCC1 | O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)NCC[NH+]1CCOCC1 | [O][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][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][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1] |
5.888859 | Cc1cc(F)c(Br)cc1S(=O)(=O)N1CCOCC1 | O=S(=O)(c1ccccc1)N1CCOCC1 | [C][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
11.382643 | O=C(c1cnc[nH]c1=O)N1C[C@H]2CC[C@H](C1)[N@@H+](CC1CCC1)C2 | O=C(c1cnc[nH]c1=O)N1C[C@H]2CC[C@H](C1)[N@@H+](CC1CCC1)C2 | [O][=C][Branch1][#Branch2][C][=C][N][=C][NH1][C][Ring1][=Branch1][=O][N][C][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N@@H1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Ring1][N] | [O][=C][Branch1][#Branch2][C][=C][N][=C][NH1][C][Ring1][=Branch1][=O][N][C][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N@@H1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Ring1][N] |
9.895047 | CCCNC(=O)c1ccccc1NC(=O)c1ccc(C)cc1 | O=C(Nc1ccccc1)c1ccccc1 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.781246 | COc1ccc(CC(=O)N[C@H](C)c2ccccc2OC)cc1C | O=C(Cc1ccccc1)NCc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Ring2][C] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.77925 | O=C(CSCc1cccc(Br)c1)Nc1cccc(F)c1 | O=C(CSCc1ccccc1)Nc1ccccc1 | [O][=C][Branch1][#C][C][S][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | [O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.589847 | CCC[S@@](=O)c1nc(C)cc(C)c1S(C)(=O)=O | c1ccncc1 | [C][C][C][S@@][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | [C][=C][C][=N][C][=C][Ring1][=Branch1] |
8.846924 | Cc1cc(-c2nn(C)c(Cl)c2C[N@@H+]2CCOC[C@H]2CC(=O)[O-])no1 | c1cc(-c2n[nH]cc2C[NH+]2CCOCC2)no1 | [C][C][=C][C][Branch2][Ring1][=N][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N@@H1+1][C][C][O][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1][=N][O][Ring2][Ring1][#Branch1] | [C][=C][C][Branch1][P][C][=N][NH1][C][=C][Ring1][Branch1][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][P] |
11.216691 | O=C(C[C@@H](c1ccccc1)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 | O=C(CC(c1ccccc1)c1ccccc1)NCC[NH+]1CCOCC1 | [O][=C][Branch2][Ring1][Branch2][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1] |
10.747612 | CC(=O)N1CCC2(CC1)C[C@@H](C(=O)[O-])[N@@H+](Cc1ccccc1-n1cccn1)C2 | c1ccc(-n2cccn2)c(C[N@@H+]2CCC3(CCNCC3)C2)c1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N@@H1+1][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch2][Ring1][C][C][N@@H1+1][C][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] |
6.581895 | Cc1cc(Br)c(S(=O)(=O)N2CCOCC2)cc1Cl | O=S(=O)(c1ccccc1)N1CCOCC1 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][Cl] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
10.814973 | CCN1CC[NH+]([C@H](c2cccs2)[C@H](C)NC(=O)NC2CCCCC2)CC1 | O=C(NC[C@@H](c1cccs1)[NH+]1CCNCC1)NC1CCCCC1 | [C][C][N][C][C][NH1+1][Branch2][Ring1][=N][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][Branch1][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][N][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] |
7.015553 | COc1c(Cl)cc(/C=C2\S/C(=[NH+]\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl | O=C1N/C(=[NH+]/c2ccccc2)S/C1=C\c1ccccc1 | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#C][/C][=C][\S][/C][=Branch1][P][=NH1+1][\C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][=Branch2][Cl] | [O][=C][N][/C][=Branch1][#Branch2][=NH1+1][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][/C][Ring1][N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.954068 | COC(=O)C[C@H](c1ccccc1OCc1ccccn1)c1c([O-])n[nH]c1Cc1ccccc1 | c1ccc(Cc2[nH]ncc2Cc2ccccc2OCc2ccccn2)cc1 | [C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Branch1][C][O-1][=N][NH1][C][=Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][N][C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][O] |
7.786032 | CCNc1ncc(C(=O)N2CC[C@@H]3CC[C@H](C2)[NH2+]3)cn1 | O=C(c1cncnc1)N1CC[C@@H]2CC[C@H](C1)[NH2+]2 | [C][C][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH2+1][Ring1][=Branch1][C][=N][Ring1][P] | [O][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH2+1][Ring1][=Branch1] |
8.799308 | Cn1c(SCCC#N)nnc1-c1ccc(F)cc1 | c1ccc(-c2nnc[nH]2)cc1 | [C][N][C][Branch1][=Branch1][S][C][C][C][#N][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][O] |
8.962155 | C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)Nc1cccc(C)c1 | O=C(NCc1nc(-c2ccccc2)no1)Nc1ccccc1 | [C][=C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.019818 | COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3sccc32)cc1OC | O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)NCCc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][=C][O][C] | [O][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][P][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.972765 | O=c1[nH]cnc2scc(-c3ccc(F)cc3)c12 | O=c1[nH]cnc2scc(-c3ccccc3)c12 | [O][=C][NH1][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][=Ring1][N] | [O][=C][NH1][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O] |
6.04433 | Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N(CC4CC4)C[C@H]4CCCO4)cc3)c2)c(C)c1 | O=C(Nc1cnn(-c2ccc(C(=O)N(CC3CC3)C[C@H]3CCCO3)cc2)c1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2][C][Branch1][C][C][=C][Ring... | [O][=C][Branch2][Ring2][=C][N][C][C][=N][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.743327 | COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1OC | O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [C][O][C][=C][C][=C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][O][C] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][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] |
8.271641 | Cc1c(C)c2c(OCC(=O)NCc3ccncc3)cc3c(c2oc1=O)CCC(C)(C)O3 | O=C(COc1cc2c(c3oc(=O)ccc13)CCCO2)NCc1ccncc1 | [C][C][=C][Branch1][C][C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][O][=C][Ring2][Ring1][C][O][C][Ring2][Ring1][#Branch1][=O][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][N] | [O][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][Ring1][O][=Ring1][#Branch1][C][C][C][O][Ring1][=N][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
7.012283 | Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1 | O=C(c1ccccc1)N1CCN(S(=O)(=O)c2c[nH]c(=O)s2)CC1 | [C][C][NH1][C][=Branch1][C][=O][S][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][S][Ring1][=Branch1][C][C][Ring1][#C] |
7.346846 | O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 | O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] |
7.024856 | CCc1ccccc1NC(=O)NCCNc1ccc(Nc2ccccn2)nn1 | O=C(NCCNc1ccc(Nc2ccccn2)nn1)Nc1ccccc1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=N][Ring1][=N] | [O][=C][Branch2][Ring1][Branch2][N][C][C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=N][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.901394 | O=C([O-])c1ccc(C[C@@H]2CCN(C(=O)CCn3cccc3)C2)cc1 | O=C(CCn1cccc1)N1CC[C@@H](Cc2ccccc2)C1 | [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=C][Ring1][Branch1][N][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
9.689456 | O=C(Cc1c[nH]c2ccccc12)NC1(C(=O)[O-])CCOCC1 | O=C(Cc1c[nH]c2ccccc12)NC1CCOCC1 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][C][Ring1][=Branch2] | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][O][C][C][Ring1][=Branch1] |
10.625136 | COC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1 | O=C(Nc1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
9.119408 | CCOC(=O)Cn1c(C)c(C)n2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc12 | O=c1[nH]c2nc3[nH]ccn3c2c(=O)n1C/C=C/c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][N][C][C][=Branch1][C][=O][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][Branch1] | [O][=C][NH1][C][N][=C][NH1][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.953687 | O=C(CN1C(=O)CCC1=O)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 | O=C(CN1C(=O)CCC1=O)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 | [O][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | [O][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] |
10.063902 | O=C(Nc1cccc(F)c1)SCc1ccccc1 | O=C(Nc1ccccc1)SCc1ccccc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.318678 | CCc1ccc(N2C[C@H](C(=O)N=c3[nH]c4ccccc4[nH]3)CC2=O)cc1 | O=C(N=c1[nH]c2ccccc2[nH]1)[C@@H]1CC(=O)N(c2ccccc2)C1 | [C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch1][#C][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
9.805187 | O=C(CCC(=O)N1CCNC(=O)C1)N=c1[nH]c2ccccc2[nH]1 | O=C(CCC(=O)N1CCNC(=O)C1)N=c1[nH]c2ccccc2[nH]1 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
6.253911 | Nc1cc(Cl)cc(Br)c1OCCF | c1ccccc1 | [N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O][C][C][F] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.802622 | O=C([O-])COc1ccc2nsnc2c1 | c1ccc2nsnc2c1 | [O][=C][Branch1][C][O-1][C][O][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] | [C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
9.757506 | O=C(CSCc1ccccc1)NC[C@](O)(c1ccccc1)C1CCOCC1 | O=C(CSCc1ccccc1)NCC(c1ccccc1)C1CCOCC1 | [O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] |
7.762671 | C[C@@H](NC(=O)c1ccc2nc(N3CCOCC3)sc2c1)C12CC3CC(CC(C3)C1)C2 | O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc2nc(N3CCOCC3)sc2c1 | [C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][Ring1][O][=C][Ring1][#C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][Ring1][O][=C][Ring1][#C] |
10.223263 | c1ccc(CO[C@@H]2CCC[N@H+](Cc3ccncc3)C2)nc1 | c1ccc(CO[C@@H]2CCC[N@H+](Cc3ccncc3)C2)nc1 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C@@H1][C][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N][N][=C][Ring2][Ring1][Branch1] | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C@@H1][C][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N][N][=C][Ring2][Ring1][Branch1] |
6.400137 | C[NH+](C)[C@]1([C@@H](C[NH3+])CO)C[C@@H]2CC[C@@]1(C)C2(C)C | C1CC2CCC1C2 | [C][NH1+1][Branch1][C][C][C@][Branch1][Branch2][C@@H1][Branch1][Ring1][C][NH3+1][C][O][C][C@@H1][C][C][C@@][Ring1][O][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C] | [C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] |
8.036149 | Cc1ccc(CCCNC(=O)c2ccc(N3CCCC3=O)cc2)cc1 | O=C(NCCCc1ccccc1)c1ccc(N2CCCC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] |
6.571667 | C[C@H]([NH3+])[C@@H](c1ccccc1)N1CCOCC1 | c1ccc(CN2CCOCC2)cc1 | [C][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | [C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] |
9.188647 | O=C(CSCc1c(Cl)cccc1Cl)NCC1CCCCC1 | O=C(CSCc1ccccc1)NCC1CCCCC1 | [O][=C][Branch1][S][C][S][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][=Branch1] |
10.241158 | Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1cc(C)ccc1O)N2 | c1ccc([C@H]2Nc3ccccc3-c3ccnn32)cc1 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C@@H1][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][N][Ring2][Ring1][Ring1] | [C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][N][Ring1][Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring1] |
9.450369 | CCOC(=O)C[N@@H+]1CC[C@]2(CCCN(C(=O)c3cc(F)ccc3F)C2)C1 | O=C(c1ccccc1)N1CCC[C@]2(CC[NH2+]C2)C1 | [C][C][O][C][=Branch1][C][=O][C][N@@H1+1][C][C][C@][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S][C][Ring2][Ring1][Ring2] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@][Branch1][#Branch1][C][C][NH2+1][C][Ring1][Branch1][C][Ring1][#Branch2] |
7.716728 | CCCCCN1CC(=O)N2C[C@H](c3cccc(OC)c3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O | O=C1NCC(=O)N2C[C@H](c3ccccc3)c3c([nH]c4ccccc34)C12 | [C][C][C][C][C][N][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C][Ring2][Ring1][=N][=O] | [O][=C][N][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1] |
5.697104 | CC(C)(C)NC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | c1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.140158 | Cc1cccc(C(=O)N(C)Cc2cc3ccccc3[nH]c2=O)c1 | O=C(NCc1cc2ccccc2[nH]c1=O)c1ccccc1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.396659 | O=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)N[C@@H]1CCO[C@]2(CCSC2)C1 | O=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)N[C@@H]1CCO[C@]2(CCSC2)C1 | [O][=C][Branch1][=C][N][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][N][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2] | [O][=C][Branch1][=C][N][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][N][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2] |
9.715456 | c1cncc(-c2c[nH+]c3n2CC2(CC[NH+](Cc4ccoc4)CC2)C3)c1 | c1cncc(-c2c[nH+]c3n2CC2(CC[NH+](Cc4ccoc4)CC2)C3)c1 | [C][=C][N][=C][C][Branch2][Ring1][P][C][=C][NH1+1][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][N][C][Ring1][S][=C][Ring2][Ring1][=Branch2] | [C][=C][N][=C][C][Branch2][Ring1][P][C][=C][NH1+1][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][N][C][Ring1][S][=C][Ring2][Ring1][=Branch2] |
10.144764 | CCCOc1cccc(N[C@H](C(N)=O)c2ccccc2)c1 | c1ccc(CNc2ccccc2)cc1 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | [C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
9.298525 | COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3F)c2)c1 | O=C(c1ccccc1)c1ccc(=O)n(-c2ccccc2)c1 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][S][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N] |
8.264372 | Cc1c[nH+]ccc1N1CCCN(C(=O)c2cnc3ccccn3c2=O)CC1 | O=C(c1cnc2ccccn2c1=O)N1CCCN(c2cc[nH+]cc2)CC1 | [C][C][=C][NH1+1][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring2] | [O][=C][Branch1][S][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
6.351801 | O=C([O-])[C@H]1CN(C(=O)c2sccc2S(=O)(=O)N2CCCC2)CC[NH2+]1 | O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CC[NH2+]CC1 | [O][=C][Branch1][C][O-1][C@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][NH2+1][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1] |
9.848577 | CNC(=O)[C@H]1CN(C(=O)c2ccc(=O)n(C)n2)CC[N@H+]1CCc1ccccc1 | O=C(c1ccc(=O)[nH]n1)N1CC[NH+](CCc2ccccc2)CC1 | [C][N][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][C][N@H1+1][Ring1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][N][C][C][NH1+1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
9.766465 | NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 | O=C(Nc1ccccc1)c1cc2ccccc2o1 | [N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
10.555874 | CCS(=O)(=O)NCC[C@H]1Cn2cccc2C[N@@H+](CC2CCC2)C1 | c1cc2n(c1)CCC[N@H+](CC1CCC1)C2 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][C][N][C][=C][C][=C][Ring1][Branch1][C][N@@H1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Ring1][#C] | [C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][N@H1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Ring1][=N] |
7.811586 | COc1ccc(C(=O)Nc2cc(C)nc3c(C)cc(C)cc23)cc1OC | O=C(Nc1ccnc2ccccc12)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][O][C] | [O][=C][Branch1][S][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.887537 | COCCCN(c1ccccc1[N+](=O)[O-])S(C)(=O)=O | c1ccccc1 | [C][O][C][C][C][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Branch1][C][C][=Branch1][C][=O][=O] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
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