DockingScore float64 0 15.3 | smiles stringlengths 11 160 | scaffold_smiles stringlengths 5 104 | selfies stringlengths 45 479 | scaffold_selfies stringlengths 23 365 |
|---|---|---|---|---|
9.468561 | Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(C)cc2[N+](=O)[O-])cc1 | O=S(=O)(N=CNc1ccccc1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][N][N][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.680809 | CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccncc1 | C1=C[C@H](c2ccncc2)n2c(nc3ccccc32)N1 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@H1][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1] | [C][=C][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Ring2][Ring1][Ring1] |
10.966778 | C[C@@H](C(=O)[O-])[NH+]1CCC(C(=O)N2CCc3ccccc32)CC1 | O=C(C1CC[NH2+]CC1)N1CCc2ccccc21 | [C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][P] | [O][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
8.779083 | CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccc(OC)cc3)C2=O)cc1 | O=C1C[C@H]([NH2+]Cc2ccccc2)C(=O)N1c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C@H1][Branch1][#C][NH2+1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | [O][=C][C][C@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.552636 | CCOc1ccccc1-n1ccn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O | O=C(Cn1ccn(-c2ccccc2)c(=O)c1=O)Nc1ccccc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=O] | [O][=C][Branch2][Ring1][Branch2][C][N][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.787305 | COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cc(OC)c(OC)c(OC)c1)CC2 | C(=C1/CCc2cc3ccccc3nc21)\c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][/C][=Branch2][Ring1][=Branch1][=C][\C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][Ring1][=Branch2] | [C][=Branch2][Ring1][Ring2][=C][/C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][=N][\C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.088346 | COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)C[C@H](C)N4C(=O)C3CC3)cs2)cc(OC)c1OC | O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1)c1ccccc1 | [C][O][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][S][Ring2][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#C][O][C] | [O][=C][Branch2][Ring2][Branch1][N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][S][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.98209 | Cc1nn(CC(N)=O)c(C)c1-c1ccc(C(=O)N2CCC(F)(F)CC2)cc1 | O=C(c1ccc(-c2cn[nH]c2)cc1)N1CCCCC1 | [C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][=C][Ring1][S] | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1] |
4.03997 | OCC1(CO)[C@H]2[C@H]3C=CC4[C@H]3[C@H]3[C@H]5[C@@H]4[C@H]4CC[C@@H]6[C@H]4[C@H]5[C@H]([C@H]32)[C@H]61 | C1=C[C@@H]2[C@@H]3C[C@H]4[C@@H]5CC[C@@H]6[C@@H]7C1[C@H]2[C@@H]1[C@H]3[C@H]4[C@H]([C@@H]65)[C@H]71 | [O][C][C][Branch1][Ring1][C][O][C@H1][C@H1][C][=C][C][C@H1][Ring1][Branch1][C@H1][C@H1][C@@H1][Ring1][Branch1][C@H1][C][C][C@@H1][C@H1][Ring1][Branch1][C@H1][Ring1][Branch2][C@H1][Branch1][=Branch1][C@H1][Ring1][O][Ring1][P][C@H1][Ring1][=Branch1][Ring2][Ring1][Branch1] | [C][=C][C@@H1][C@@H1][C][C@H1][C@@H1][C][C][C@@H1][C@@H1][C][Ring1][N][C@H1][Ring1][O][C@@H1][C@H1][Ring1][N][C@H1][Ring1][O][C@H1][Branch1][=Branch1][C@@H1][Ring1][=Branch2][Ring1][N][C@H1][Ring1][=Branch2][Ring1][=Branch1] |
9.454103 | O=C(CC[C@]1(Cc2ccco2)CCC(=O)N1)NCc1nc(-c2ccccc2)no1 | O=C(CC[C@]1(Cc2ccco2)CCC(=O)N1)NCc1nc(-c2ccccc2)no1 | [O][=C][Branch2][Ring1][#Branch1][C][C][C@][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][N][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | [O][=C][Branch2][Ring1][#Branch1][C][C][C@][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][N][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
9.313128 | Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccccn3)C2=O)cc1 | O=C(CN1C(=O)N/C(=C\c2ccccn2)C1=O)Nc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.508033 | CCCCc1nnc(NC(=O)CCn2nnc3ccccc3c2=O)s1 | O=C(CCn1nnc2ccccc2c1=O)Nc1nncs1 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][C][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=N][N][=C][S][Ring1][Branch1] |
7.588935 | COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3occc3C)C2)c(OC)c1 | O=C(CC[C@H]1CCCN(C(=O)c2ccco2)C1)NCc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] | [O][=C][Branch2][Ring1][Branch2][C][C][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.485194 | O=C(NCCc1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccc(F)cc1 | O=C(NCCc1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccccc1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.709093 | C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1ncn2c(cc3ccsc32)c1=O | O=C(Cn1ncn2c(cc3ccsc32)c1=O)N1CCCCC1 | [C][C@@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][N][C][=Branch1][O][=C][C][C][=C][S][C][=Ring1][Branch1][Ring1][Branch2][C][Ring1][N][=O] | [O][=C][Branch2][Ring1][#Branch1][C][N][N][=C][N][C][=Branch1][O][=C][C][C][=C][S][C][=Ring1][Branch1][Ring1][Branch2][C][Ring1][N][=O][N][C][C][C][C][C][Ring1][=Branch1] |
9.970156 | CCCC[NH+](CCCC)CCc1ccccc1 | c1ccccc1 | [C][C][C][C][NH1+1][Branch1][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.78727 | O=C(/C=C/c1cccc(C(F)(F)F)c1)NCc1ccc(C[NH+]2CCOCC2)cc1 | O=C(/C=C/c1ccccc1)NCc1ccc(C[NH+]2CCOCC2)cc1 | [O][=C][Branch2][Ring1][Branch1][/C][=C][/C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] |
8.185056 | CC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 | O=C1NC(=O)C(=CNc2ccccc2)C(=O)N1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][Ring1][P] | [O][=C][N][C][=Branch1][C][=O][C][=Branch1][O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S] |
9.241137 | COc1ccc([C@@H]2[NH+]=C(c3c(C)c(C)n(C)c3C)N=C2c2oc(C)cc(=O)c2[O-])cc1 | O=c1ccoc(C2=NC(c3cc[nH]c3)=[NH+][C@H]2c2ccccc2)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C@@H1][NH1+1][=C][Branch2][Ring1][C][C][C][Branch1][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][Branch2][C][N][=C][Ring1][=C][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=Ring1][Branch2][O-1][C][=C][Ring2][Ring1][=N] | [O][=C][C][=C][O][C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][=NH1+1][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] |
10.779876 | COc1ccc(OCC[NH2+]CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1 | O=C(C[NH2+]CCOc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][O][C][C][NH2+1][C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][S] | [O][=C][Branch1][=C][C][NH2+1][C][C][O][C][=C][C][=C][C][=C][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] |
7.221766 | Cc1cc(S(=O)(=O)N2C[C@@H]([NH+](C)C)[C@H](C(C)C)C2)c(C)s1 | O=S(=O)(c1ccsc1)N1CCCC1 | [C][C][=C][C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][C][Ring1][Branch1] |
10.552815 | CCN1CC[NH+](CCCCOc2cccc(Oc3ccccc3)c2)CC1 | c1ccc(Oc2cccc(OCCCC[NH+]3CCNCC3)c2)cc1 | [C][C][N][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][Branch2] | [C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][=C][O][C][C][C][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2] |
6.626023 | CC[C@@H](C)n1c(C#N)cc(N)c1N1CCC(C)CC1 | c1c[nH]c(N2CCCCC2)c1 | [C][C][C@@H1][Branch1][C][C][N][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][N][=C][Ring1][Branch2][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | [C][=C][NH1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][O] |
6.150771 | COc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccc(Cl)cc3F)CC2)CC1 | O=C(C1CC[NH+](Cc2ccccc2)CC1)N1CCN(c2ccccc2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Ring2][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
6.36679 | CC(=O)N/C=C1/C(=O)[NH+]=C([O-])N(c2ccc(C)c(C)c2)C1=O | C=C1C(=O)[NH+]=CN(c2ccccc2)C1=O | [C][C][=Branch1][C][=O][N][/C][=C][/C][=Branch1][C][=O][NH1+1][=C][Branch1][C][O-1][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S][=O] | [C][=C][C][=Branch1][C][=O][NH1+1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] |
7.658728 | O=C(OCC[NH+]1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | O=C(OCC[NH+]1CCCCC1)c1ccccc1 | [O][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][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] | [O][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.014931 | Cc1cc(C(=O)NCc2csc(N)n2)c(=O)n(C)c1C | O=C(NCc1cscn1)c1ccc[nH]c1=O | [C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][C][C] | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] |
6.207081 | O=C([O-])CC[C@@]12CCC(=O)N1c1ccc(F)cc1-c1nc(=O)c(-c3ccccc3)nn12 | O=C1CCC2N1c1ccccc1-c1nc(=O)c(-c3ccccc3)nn12 | [O][=C][Branch1][C][O-1][C][C][C@@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=N][Ring2][Ring1][#Branch2] | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=N][Ring2][Ring1][Branch1] |
9.708918 | CCO[C@@H]1C[C@@H](NC(=O)[C@H](C(C)C)[NH+]2CCCCC2)C12CCOCC2 | O=C(C[NH+]1CCCCC1)N[C@@H]1CCC12CCOCC2 | [C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][P][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C@@H1][C][C][C][Ring1][Ring2][C][C][O][C][C][Ring1][=Branch1] |
8.125986 | O=C1COc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCc3cccc(Br)c3)cc2N1 | O=C1COc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCc3ccccc3)cc2N1 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=N] | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][N] |
5.579496 | CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccco2)n2ncnc2N1 | O=C(C1=CNc2ncnn2[C@@H]1c1ccco1)N1CCOCC1 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Branch1][C][=C][N][C][=N][C][=N][N][Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
10.691044 | O=C(NC1CC1)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1=O | O=C(NC1CC1)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(c3ccccc3)CC2)c1=O | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][N][=O] | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][O][=O] |
8.299866 | Cc1nc(-c2ccccc2)nc(O)c1CC(=O)N1CCC[C@H](C[NH+](C)C)C1 | O=C(Cc1cnc(-c2ccccc2)nc1)N1CCCCC1 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][O][=C][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Ring2][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1] |
9.294202 | CC(C)C1=NO[C@@H](C(=O)N2CCC([NH+]3CCSCC3)CC2)C1 | O=C([C@H]1CC=NO1)N1CCC([NH+]2CCSCC2)CC1 | [C][C][Branch1][C][C][C][=N][O][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][NH1+1][C][C][S][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][Branch2][C@H1][C][C][=N][O][Ring1][Branch1][N][C][C][C][Branch1][=Branch2][NH1+1][C][C][S][C][C][Ring1][=Branch1][C][C][Ring1][N] |
8.868865 | COc1cc2c(cc1OC)CN(C(=O)c1cc(=O)c(OC)cn1C)CC2 | O=C(c1cc(=O)cc[nH]1)N1CCc2ccccc2C1 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][N][Ring1][=Branch2][C][C][C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][N][C][=C][C][=Branch1][C][=O][C][=C][NH1][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
7.02798 | Cc1ccc(C(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)c(=O)n1C | O=C(Nc1ccc(-n2cccn2)nc1)c1ccc[nH]c1=O | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][N][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C] | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] |
9.704333 | COC(=O)C12C[C@@H]3C[C@@H](CC(NC(=O)c4n[nH]c5ccccc45)(C3)C1)C2 | O=C(NC12CC3C[C@H](C1)C[C@@H](C3)C2)c1n[nH]c2ccccc12 | [C][O][C][=Branch1][C][=O][C][C][C@@H1][C][C@@H1][Branch2][Ring2][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][Branch1][Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
11.280933 | CCn1ncnc1C[N@H+]1CCCC[C@@H]1CCc1ccc(O)cc1 | c1ccc(CC[C@H]2CCCC[N@@H+]2Cc2ncn[nH]2)cc1 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C][N@H1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C@H1][C][C][C][C][N@@H1+1][Ring1][=Branch1][C][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] |
9.413815 | CC1(C)CN(C(=O)c2c[nH+]c(C3CC[NH2+]CC3)[nH]2)[C@@H]1c1ccncc1 | O=C(c1c[nH+]c(C2CC[NH2+]CC2)[nH]1)N1CC[C@H]1c1ccncc1 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1+1][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][NH1][Ring1][O][C@@H1][Ring2][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][C][C][=C][NH1+1][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][NH1][Ring1][O][N][C][C][C@H1][Ring1][Ring2][C][=C][C][=N][C][=C][Ring1][=Branch1] |
8.082405 | C[C@@H]1CN(C(=O)CN(CCC#N)C2CC2)C[C@@H](C)O1 | O=C(CNC1CC1)N1CCOCC1 | [C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][Branch1][Branch1][C][C][C][#N][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][C] | [O][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][N][C][C][O][C][C][Ring1][=Branch1] |
7.487621 | O=C(c1ccc2ncsc2c1)N1CCC(n2nnc3ccsc3c2=O)CC1 | O=C(c1ccc2ncsc2c1)N1CCC(n2nnc3ccsc3c2=O)CC1 | [O][=C][Branch1][=C][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][Branch1][#C][N][N][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][Ring1][S] | [O][=C][Branch1][=C][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][Branch1][#C][N][N][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][Ring1][S] |
10.658532 | Cc1ccc(CNC(=O)c2cn[nH]c2-c2ccccc2)cc1 | O=C(NCc1ccccc1)c1cn[nH]c1-c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.066318 | CCOc1ccc(Cl)cc1CN(C)C(=O)[C@@H]1CCCCC[N@H+]1C | O=C(NCc1ccccc1)[C@@H]1CCCCC[NH2+]1 | [C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][N@H1+1][Ring1][#Branch1][C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1] |
6.714067 | C#CCNC(=O)c1cn(CC)c2nc(C)ccc2c1=O | O=c1cc[nH]c2ncccc12 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=N][=O] | [O][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
6.105887 | COCC[NH+]1CCN(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)CC1 | O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)N1CC[NH2+]CC1 | [C][O][C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][N][C][C][NH2+1][C][C][Ring1][=Branch1] |
7.974064 | O=C1C[C@@H](c2ccccc2O)Cc2nc(N3CCC(Cc4ccccc4)CC3)ncc21 | O=C1C[C@@H](c2ccccc2)Cc2nc(N3CCC(Cc4ccccc4)CC3)ncc21 | [O][=C][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=C] | [O][=C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=N] |
7.66391 | COc1ccc(C[NH2+]CCN(C)C)c(OC)c1OC | c1ccccc1 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][NH2+1][C][C][N][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.560688 | Cc1nonc1C(=O)N1CC(=O)N(CCc2ccccc2)C[C@@H](OCc2cccc(F)c2)C1 | O=C1CN(C(=O)c2cnon2)C[C@H](OCc2ccccc2)CN1CCc1ccccc1 | [C][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch2] | [O][=C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1][C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.67481 | CCCc1nnc(NC(=O)C[N@@H+]2CCO[C@@H](c3ccc(F)cc3)C2)s1 | O=C(C[N@@H+]1CCO[C@@H](c2ccccc2)C1)Nc1nncs1 | [C][C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N@@H1+1][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][S][Ring2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][N][C][=N][N][=C][S][Ring1][Branch1] |
10.886341 | O=C(Cc1cccs1)N[C@@H](Cc1ccncc1)[C@H]1C[C@H](O)C1 | O=C(Cc1cccs1)N[C@@H](Cc1ccncc1)C1CCC1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1] | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
10.175152 | COc1ccccc1-c1ncc(C[N@H+](CCN(C)C)Cc2c[nH+]c(C)[nH]2)cn1 | c1ccc(-c2ncc(C[NH2+]Cc3c[nH+]c[nH]3)cn2)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N@H1+1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][=C][NH1+1][=C][Branch1][C][C][NH1][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | [C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][=C][Branch1][O][C][NH2+1][C][C][=C][NH1+1][=C][NH1][Ring1][Branch1][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] |
6.769428 | CC(=O)CCn1cc([N+](=O)[O-])nc1[N+](=O)[O-] | c1c[nH]cn1 | [C][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1] | [C][=C][NH1][C][=N][Ring1][Branch1] |
7.13579 | CSc1ccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 | O=C(NCc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][S][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] |
7.101431 | CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CC)cc1 | O=C1N/C(=N/S(=O)(=O)c2ccccc2)S/C1=C\c1ccccc1 | [C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][\S][/C][=Branch2][Ring1][C][=C][\C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C][C][C][=C][Ring2][Ring1][=N] | [O][=C][N][/C][=Branch1][P][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][/C][Ring1][#C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.262948 | C[NH+](C)Cc1ccc([C@H]2CCCCN2C(=O)c2cccc(CO)n2)cc1 | O=C(c1ccccn1)N1CCCC[C@@H]1c1ccccc1 | [C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.379048 | C[N+](C)(C)CCN/C=C1/C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O | C=C1C(=O)NC(=O)N(c2ccccc2)C1=O | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][N][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][C][=O] | [C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O] |
11.236428 | CC(=O)N[C@@H]1CCC[N@@H+](Cc2cc[nH]n2)[C@H]1Cc1cccc(F)c1 | c1ccc(C[C@H]2CCCC[N@H+]2Cc2cc[nH]n2)cc1 | [C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C@H1][Ring1][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][C][C][C@H1][C][C][C][C][N@H1+1][Ring1][=Branch1][C][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] |
6.430419 | Brc1ccc2c(c1)CCOC2 | c1ccc2c(c1)CCOC2 | [Br][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][C][Ring1][#Branch1] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][C][Ring1][#Branch1] |
7.070198 | COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 | O=C(NCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][N] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] |
8.487177 | C[NH+]1CCN(CCCSc2nnc(C3CCCCC3)o2)CC1 | C1CCC(c2nnc(SCCCN3CC[NH2+]CC3)o2)CC1 | [C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][C][C][Ring2][Ring1][Branch1] | [C][C][C][C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][S][C][C][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][O][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
5.693544 | Clc1c(Cl)c(Cl)c2nsnc2c1Cl | c1ccc2nsnc2c1 | [Cl][C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][O][Cl] | [C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
9.942522 | Cc1ncncc1C(=O)N[C@H]1CCCC[C@@H]([NH+]2CCCC2)[C@H]1O | O=C(N[C@H]1CCCC[C@@H]([NH+]2CCCC2)C1)c1cncnc1 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C@H1][Ring1][N][O] | [O][=C][Branch2][Ring1][Ring2][N][C@H1][C][C][C][C][C@@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][N][C][=C][N][=C][N][=C][Ring1][=Branch1] |
10.685987 | CN(C)CC[N@H+](Cc1ccccc1)Cc1cc(-c2cncnc2)ccc1O | c1ccc(C[NH2+]Cc2cccc(-c3cncnc3)c2)cc1 | [C][N][Branch1][C][C][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O] | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1] |
7.334321 | CCOC(=O)N1CCc2nn(CC(=O)N3CCOc4ccc(C)cc43)c(=O)cc2C1 | O=C(Cn1nc2c(cc1=O)CNCC2)N1CCOc2ccccc21 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][O][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2] | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][N][C][C][Ring1][=Branch2][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
9.382305 | COc1cccc([C@H]2Nc3c(C)cc(C)cc3-c3cc(C)nn32)c1O | c1ccc([C@H]2Nc3ccccc3-c3ccnn32)cc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C@H1][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1][O] | [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] |
8.747212 | COC(=O)/C=C\c1ccc(OCc2ccccc2F)cc1 | c1ccc(COc2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][#C] | [C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
8.037086 | Cc1cc(C(=O)N(C)CCCn2cccn2)nc(N)n1 | O=C(NCCCn1cccn1)c1ccncn1 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring2][Ring1][Ring1] | [O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=N][C][=N][Ring1][=Branch1] |
6.027341 | CN1C(=O)C(=CNC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)N(C)C1=O | O=C1NC(=O)C(=CNC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)N1 | [C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][N][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O] | [O][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][N][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] |
9.51145 | Cc1nnc(C[N@H+](C)[C@@H]2CCN(Cc3cc(C#N)ccc3F)C2)n1C | c1ccc(CN2CC[C@@H]([NH2+]Cc3nnc[nH]3)C2)cc1 | [C][C][=N][N][=C][Branch2][Ring1][=N][C][N@H1+1][Branch1][C][C][C@@H1][C][C][N][Branch1][#C][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F][C][Ring1][#C][N][Ring2][Ring1][#Branch1][C] | [C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C@@H1][Branch1][#Branch2][NH2+1][C][C][=N][N][=C][NH1][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] |
5.808942 | CC[NH+](CC)[C@]1([C@@H](C[NH3+])CO)C[C@H]2CC[C@]1(C)C2(C)C | C1CC2CCC1C2 | [C][C][NH1+1][Branch1][Ring1][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] |
10.48856 | Cc1ccc2ncc(C[N@@H+]3C[C@@H](O)[C@@H](Oc4cnn(C)c4)C3)cc2c1 | c1ccc2ncc(C[N@@H+]3CC[C@@H](Oc4cn[nH]c4)C3)cc2c1 | [C][C][=C][C][=C][N][=C][C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][N][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=N][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | [C][=C][C][=C][N][=C][C][Branch2][Ring1][Ring1][C][N@@H1+1][C][C][C@@H1][Branch1][=Branch2][O][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] |
6.849298 | CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 | O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.955854 | COC(=O)[C@H](CC(C)C)NC(=O)Nc1cccc(C(C)=O)c1 | c1ccccc1 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.925289 | CC1(C)[C@H]2CC[C@]1(C)[C@H](C(=O)[O-])OC2=O | O=C1OCC2CC[C@@H]1C2 | [C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][O][=O] | [O][=C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C][Ring1][Branch1] |
8.062774 | COc1ccc(-c2noc(CNC(=O)COc3ccc(C)cc3Br)n2)cc1 | O=C(COc1ccccc1)NCc1nc(-c2ccccc2)no1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][O][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
7.682017 | CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2[C@H]3C[C@H]4[C@@H]2C(=O)O[C@H]4C3)cc1 | O=C(COC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]1C(=O)O[C@H]3C2)Nc1ccccc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@H1][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@H1][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.743398 | O=C(NC[C@@H]1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2Cl)n1 | O=C(NC[C@@H]1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 | [O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][Ring2] | [O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] |
11.456529 | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H]([NH2+]Cc3ccc(Cl)s3)C[C@@H]12 | O=C1N[C@H](Cc2ccccc2)C(=O)N2C[C@@H]([NH2+]Cc3cccs3)C[C@@H]12 | [O][=C][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=N][NH2+1][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][#Branch2][Ring1][=N] | [O][=C][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][NH2+1][C][C][=C][C][=C][S][Ring1][Branch1][C][C@@H1][Ring2][Ring1][Branch2][Ring1][N] |
6.710948 | S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1Cc1cccnc1 | S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1Cc1cccnc1 | [S][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][N][Ring2][Ring1][#Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | [S][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][S][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
7.269955 | COc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(OC)c1 | O=C(CCCNc1ccccc1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O] | [O][=C][Branch1][=N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.832491 | Cc1nc(CCn2ncc3ccccc32)cc(N[C@H]2CCC[N@@H+](C)C2)n1 | c1ccc2c(c1)cnn2CCc1cc(N[C@H]2CCC[NH2+]C2)ncn1 | [C][C][=N][C][Branch1][S][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][Branch1][=N][N][C@H1][C][C][C][N@@H1+1][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][Ring1][=Branch1][C][C][C][=C][C][Branch1][#Branch2][N][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=N][C][=N][Ring1][=N] |
11.171194 | C[C@@H]([NH3+])C(=O)N1CCCC[C@H]1C[N@H+](Cc1ccccc1)C1CC1 | c1ccc(C[N@@H+](C[C@@H]2CCCCN2)C2CC2)cc1 | [C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | [C][=C][C][=C][Branch2][Ring1][Ring1][C][N@@H1+1][Branch1][#Branch2][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C] |
10.275533 | COc1cc2cc(CN(CCc3ccccc3)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC | O=C(Nc1ccccc1)N(CCc1ccccc1)Cc1cc2ccccc2[nH]c1=O | [C][O][C][=C][C][C][=C][Branch2][Ring1][N][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O] |
10.080263 | O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccncc1 | O=C(CC1C(=O)N(Cc2ccccc2)c2ccccc21)c1ccncc1 | [O][=C][Branch2][Ring2][#Branch1][C][C@@][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][C][=N][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1] |
10.45763 | COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc2c(c1)OCO2 | O=C(Nc1ccccc1)N1CCc2nc[nH]c2[C@@H]1c1ccc2c(c1)OCO2 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
9.879111 | O=C(Nc1ccccc1)Nc1snnc1C(=O)NC1CCCCC1 | O=C(Nc1ccccc1)Nc1snnc1C(=O)NC1CCCCC1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][S][N][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][S][N][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] |
8.405913 | COC[C@H]1CCCN(C(=O)Nc2cnn(-c3ccccc3Cl)c2)C1 | O=C(Nc1cnn(-c2ccccc2)c1)N1CCCCC1 | [C][O][C][C@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][C][C][C][Ring1][=Branch1] |
7.017251 | Cc1cscc1C(=O)N1[C@H](C)C[NH2+]C[C@H]1C | O=C(c1ccsc1)N1CC[NH2+]CC1 | [C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][NH2+1][C][C@H1][Ring1][#Branch1][C] | [O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1] |
10.494877 | N/C(=[NH+]\OC(=O)c1ccccc1I)c1ccc(Cl)cc1 | O=C(O[NH+]=Cc1ccccc1)c1ccccc1 | [N][/C][=Branch1][S][=NH1+1][\O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [O][=C][Branch1][N][O][NH1+1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.679047 | Cn1c2c(c(=O)[nH]c1=O)[C@@H](C(=O)[O-])CC(=O)N2 | O=C1CCc2c([nH]c(=O)[nH]c2=O)N1 | [C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][Ring1][#C] | [O][=C][C][C][C][=C][Branch1][O][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][Ring1][N] |
8.426695 | O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1C(F)(F)F | O=C(CNS(=O)(=O)c1ccccc1)Nc1ccccc1 | [O][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | [O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.328521 | Cn1ccc2c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cccc21 | O=C(c1cccc2[nH]ccc12)N1CC[NH+](Cc2ccccc2)CC1 | [C][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | [O][=C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
8.485661 | COCCNC(=O)COc1cccc2c(=O)n(CCOC)ccc12 | O=c1[nH]ccc2ccccc12 | [C][O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][=C][C][Ring1][#C][=Ring1][O] | [O][=C][NH1][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
10.168709 | C#CC[C@@H](CC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)c1ccccc1 | O=C(CCc1ccccc1)NC1CC[NH2+]CC1 | [C][#C][C][C@@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][NH2+1][C][C][Ring1][=Branch1] |
9.189524 | CC(=O)Nc1ccc(CC(=O)Oc2ccccc2Cc2ccccc2)cc1 | O=C(Cc1ccccc1)Oc1ccccc1Cc1ccccc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.827981 | C[N@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@@H](O)CC(F)(F)F)CC1 | O=C([C@H]1CCC[NH2+]1)N1CC[NH2+]CC1 | [C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#C][C][C@@H1][Branch1][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C] | [O][=C][Branch1][Branch2][C@H1][C][C][C][NH2+1][Ring1][Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1] |
5.571273 | CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1 | O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccccc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][N][N][N][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] | [O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.977804 | CNC(=O)c1nnn(-c2ccccc2OC)c1N | c1ccc(-n2ccnn2)cc1 | [C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=N][N] | [C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] |
9.388947 | C[C@H](Oc1ccccc1)C(=O)NCc1ccc(C2CC2)nc1 | O=C(COc1ccccc1)NCc1ccc(C2CC2)nc1 | [C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2] |
8.131283 | Cc1nc(NC(=O)c2cnccn2)sc1SCC(N)=O | O=C(Nc1nccs1)c1cnccn1 | [C][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][=C][S][C][C][Branch1][C][N][=O] | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] |
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