DockingScore float64 0 15.3 | smiles stringlengths 11 160 | scaffold_smiles stringlengths 5 104 | selfies stringlengths 45 479 | scaffold_selfies stringlengths 23 365 |
|---|---|---|---|---|
6.191043 | CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C | O=C(CNc1ccccc1)NCc1ccccc1 | [C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
12.4741 | Cc1c[nH]c(C[N@@H+]2CCC[C@H](CCc3c(F)cccc3F)C2)c(C)c1=O | O=c1cc[nH]c(C[N@@H+]2CCC[C@H](CCc3ccccc3)C2)c1 | [C][C][=C][NH1][C][Branch2][Ring1][#Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][#C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S][=C][Branch1][C][C][C][Ring2][Ring1][Branch2][=O] | [O][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][N@@H1+1][C][C][C][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][Branch1] |
7.143761 | Cc1noc(C)c1[C@H](C)NC(=O)N(C)C[C@@H](C)c1nccs1 | O=C(NCCc1nccs1)NCc1cnoc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1] | [O][=C][Branch1][O][N][C][C][C][=N][C][=C][S][Ring1][Branch1][N][C][C][C][=N][O][C][=Ring1][Branch1] |
9.023668 | O=C([O-])CCCNC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1 | O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc1 | [O][=C][Branch1][C][O-1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.36212 | COc1ccc(Cl)cc1CNc1ccc(Br)cc1 | c1ccc(CNc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | [C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
6.902882 | COc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC1)O2 | O=C1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccccc21 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch2][Ring2][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C][O][Ring2][Ring1][=Branch2] | [O][=C][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] |
7.12971 | CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 | O=C(CNS(=O)(=O)c1ccccc1)NCc1ccccc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.044337 | CCC1(CC)CN(CC(OC)OC)CC[S@]1=O | O=S1CCNCC1 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch1][=Branch2][C][C][Branch1][Ring1][O][C][O][C][C][C][S@][Ring1][=C][=O] | [O][=S][C][C][N][C][C][Ring1][=Branch1] |
9.794396 | Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C[N@@H+](C)[C@@H]1CCOC1 | c1ccc(-c2nn(-c3ccccc3)cc2C[NH2+][C@@H]2CCOC2)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=N][C][N@@H1+1][Branch1][C][C][C@@H1][C][C][O][C][Ring1][Branch1] | [C][=C][C][=C][Branch2][Ring1][O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][NH2+1][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] |
8.674372 | COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O | O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][#Branch1][=O] | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.987799 | CCc1ccc(-n2c(=O)[nH]c3cc(C(=O)[O-])ccc3c2=O)cc1 | O=c1[nH]c2ccccc2c(=O)n1-c1ccccc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.827636 | O=C1OC2(CC[NH2+]CC2)CN1Cc1cc(F)ccc1C(F)(F)F | O=C1OC2(CC[NH2+]CC2)CN1Cc1ccccc1 | [O][=C][O][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | [O][=C][O][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.925521 | CC(C)Cc1nc(CN(C)C(=O)NCc2nc(-c3ccccc3)n[nH]2)no1 | O=C(NCc1ncon1)NCc1nc(-c2ccccc2)n[nH]1 | [C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=N][O][Ring2][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][N][C][C][N][=C][O][N][=Ring1][Branch1][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] |
6.792336 | COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3c(C)nn(C(F)F)c3C)c2C)c1 | O=S(=O)(Nc1cnn(Cc2ccccc2)c1)c1cn[nH]c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N] | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][=N][NH1][C][=Ring1][Branch1] |
10.358493 | Cc1cc(C(=O)N[C@H]2c3ccccc3CC[C@H]2n2ccnc2)c(C)o1 | O=C(N[C@H]1c2ccccc2CC[C@H]1n1ccnc1)c1ccoc1 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][#Branch1][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][O][C][=Ring1][Branch1] |
11.276213 | O[C@H]1CN(c2ccc3ccccc3n2)CC[N@@H+](C2CCOCC2)C1 | c1ccc2nc(N3CCC[N@H+](C4CCOCC4)CC3)ccc2c1 | [O][C@H1][C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | [C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][N@H1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
6.667573 | COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)o1 | O=C1C=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H](c2ccco2)N1 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C@@H1][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | [O][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring2][Ring1][#Branch2] |
10.8522 | CC(=O)Nc1cccc(C2=NN(C(=O)C[NH+]3CCOCC3)[C@H](c3ccco3)C2)c1 | O=C(C[NH+]1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1ccco1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][P][C][=N][N][Branch1][=C][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][#Branch2][C][NH1+1][C][C][O][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][O][Ring1][Branch1] |
8.658492 | CCOC(=O)CN(c1ccc(C)cc1)[C@H]1SC(=O)[N-]C1=O | O=C1[N-]C(=O)[C@@H](Nc2ccccc2)S1 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][S][C][=Branch1][C][=O][N-1][C][Ring1][=Branch1][=O] | [O][=C][N-1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] |
8.96736 | Cc1cnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1 | O=C(Nc1nccs1)c1ccccc1 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring1][S] | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.573389 | Cc1nc(CCNC(=O)COC[C@@H]2CCCCO2)nc2c1CCC2 | O=C(COC[C@@H]1CCCCO1)NCCc1ncc2c(n1)CCC2 | [C][C][=N][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][Ring2][C][C][C][Ring1][Branch1] | [O][=C][Branch1][N][C][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
7.507048 | NS(=O)(=O)c1cccnc1Nc1ccc2c(c1)OCCO2 | c1ccc(Nc2ccc3c(c2)OCCO3)nc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring1][P] |
6.189785 | CCSc1nc(=O)cc([O-])n1CC | O=c1cc[nH]cn1 | [C][C][S][C][=N][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][N][Ring1][Branch2][C][C] | [O][=C][C][=C][NH1][C][=N][Ring1][=Branch1] |
8.581717 | CO[C@]1(CNC(=O)[C@@H]2COc3ccccc3O2)CCSC1 | O=C(NCC1CCSC1)[C@@H]1COc2ccccc2O1 | [C][O][C@][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][S][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][#Branch2][N][C][C][C][C][S][C][Ring1][Branch1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
9.219332 | O=C(NCc1c(-c2ccccc2)nc2n1CCS2)c1ccc2c(c1)OCCO2 | O=C(NCc1c(-c2ccccc2)nc2n1CCS2)c1ccc2c(c1)OCCO2 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | [O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
7.549725 | CCOCCCNc1ccc2nncn2n1 | c1cnn2cnnc2c1 | [C][C][O][C][C][C][N][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2] | [C][C][=N][N][C][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
6.435851 | CS/C(N)=N/S(=O)(=O)c1ccc(N)cc1 | c1ccccc1 | [C][S][/C][Branch1][C][N][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.315562 | CCOc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][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][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] |
9.80808 | C[C@@H]1Cc2ccccc2N1C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl | O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCc2ccccc21 | [C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Cl] | [O][=C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
8.153253 | Clc1cccc(CSc2ncccn2)c1 | c1ccc(CSc2ncccn2)cc1 | [Cl][C][=C][C][=C][C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C] | [C][=C][C][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] |
8.972893 | COc1cccc(CNC(=O)C(=O)NCCc2cccs2)c1 | O=C(NCCc1cccs1)C(=O)NCc1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.691935 | C[C@@H]1CN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)C[C@@H](C)O1 | O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCOCC1 | [C][C@@H1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=Branch2][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][N][=O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][O][C][C][Ring1][=Branch1] |
7.769704 | Cc1ccc(Cl)cc1NC(=O)c1cnn(C)c1 | O=C(Nc1ccccc1)c1cn[nH]c1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] |
9.131735 | Cc1cc(C(N)=O)c(NC(=S)NC(=O)c2ccccc2)s1 | O=C(NC(=S)Nc1cccs1)c1ccccc1 | [C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | [O][=C][Branch1][=C][N][C][=Branch1][C][=S][N][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.643733 | O=C(c1cnccn1)N1C[C@@H]2CC[C@H](Cc3ccccn3)[C@H]2C1 | O=C(c1cnccn1)N1C[C@@H]2CC[C@H](Cc3ccccn3)[C@H]2C1 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C@@H1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][N][C][Ring1][#C] | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C@@H1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][N][C][Ring1][#C] |
10.02925 | COc1cc2c(cc1OC)[C@H](c1cccc(F)c1)[NH2+][C@@H](c1cccnc1)C2 | c1ccc([C@@H]2[NH2+][C@@H](c3cccnc3)Cc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1] |
9.6957 | Cc1nc2c(c(=O)n1C)C[N@H+]([C@H](C)C(=O)Nc1ccc(F)cc1)C2 | O=C(C[N@@H+]1Cc2nc[nH]c(=O)c2C1)Nc1ccccc1 | [C][C][=N][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][N@H1+1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][C][C][N@@H1+1][C][C][N][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.247952 | CCCCOc1ccc(-c2nc([O-])c(CCCC)c(=O)o2)cc1 | O=c1ccnc(-c2ccccc2)o1 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][C][O-1][=C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][Ring1][N][C][=C][Ring2][Ring1][C] | [O][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N] |
9.429965 | COC(=O)c1ccc(C)c(NC(=O)CNc2ccc(F)c(NC(C)=O)c2)c1 | O=C(CNc1ccccc1)Nc1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.186984 | Cc1nc(-c2ccncc2)ncc1[C@@H](C)NC(=O)Cn1ccccc1=O | O=C(Cn1ccccc1=O)NCc1cnc(-c2ccncc2)nc1 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N] |
6.688302 | CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(Cl)cc1Cl | c1ccccc1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][/C][=Branch1][Ring1][=N][/O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.436972 | CC[C@@H]1CCCCN1C(=O)Cn1c(=O)n(CC)c(=O)c2sccc21 | O=C(Cn1c(=O)[nH]c(=O)c2sccc21)N1CCCCC1 | [C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][=N] | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1] |
6.376262 | C[C@H](c1ccccc1)N1C(=O)CC(=O)[NH+]=C1S | O=C1CC(=O)N(Cc2ccccc2)C=[NH+]1 | [C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][NH1+1][=C][Ring1][Branch2][S] | [O][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][Ring1][=C] |
6.833822 | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 | [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][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S] | [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][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S] |
8.43755 | Cc1ocnc1C(=O)N1C[C@@H]2CC[C@@H]1C[N@@H+](C1Cc3ccccc3C1)C2 | O=C(c1cocn1)N1C[C@@H]2CC[C@@H]1C[N@@H+](C1Cc3ccccc3C1)C2 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][S] | [O][=C][Branch1][Branch2][C][=C][O][C][=N][Ring1][Branch1][N][C][C@@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][S] |
10.947382 | Cc1cccc(CNC(=O)C[N@@H+]2CCSC[C@H]2c2cnn(C)c2)c1 | O=C(C[N@@H+]1CCSC[C@H]1c1cn[nH]c1)NCc1ccccc1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][N@@H1+1][C][C][S][C][C@H1][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][P][C][N@@H1+1][C][C][S][C][C@H1][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.611753 | CCOC(=O)CCC(=O)c1ccccc1Br | c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.237552 | Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cc2cc(F)ccc2[nH]1 | O=C(c1cc2ccccc2[nH]1)N1CCOC[C@@H]1c1ccn[nH]1 | [C][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1] |
7.212228 | Cc1cc(C)c(C#N)c(Oc2ccccc2C[NH+](C)C)n1 | c1ccc(Oc2ccccn2)cc1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][S][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | [C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N] |
7.070437 | O=C([O-])CCn1c2ccccc2c2ccccc21 | c1ccc2c(c1)[nH]c1ccccc12 | [O][=C][Branch1][C][O-1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
8.237539 | Cn1cnnc1C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 | O=C(c1cccnc1)N1CCC(c2nnc[nH]2)CC1 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][C][C][Ring1][O] |
11.24963 | O=C(Nc1cnn(C[C@@H](O)C[NH+]2CCCC2)c1)Nc1ccccc1F | O=C(Nc1ccccc1)Nc1cnn(CCC[NH+]2CCCC2)c1 | [O][=C][Branch2][Ring1][Branch2][N][C][C][=N][N][Branch1][=C][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][Branch1][O][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=Ring1][=N] |
8.526247 | CCCc1ccc2oc(C(=O)NCC[NH+]3CCC(O)CC3)c(C)c2c1 | O=C(NCC[NH+]1CCCCC1)c1cc2ccccc2o1 | [C][C][C][C][=C][C][=C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Branch1][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
9.709846 | Cc1ccc2nc(CCC[NH2+][C@H]3CCSC3)[nH]c2c1C | c1ccc2[nH]c(CCC[NH2+][C@H]3CCSC3)nc2c1 | [C][C][=C][C][=C][N][=C][Branch1][N][C][C][C][NH2+1][C@H1][C][C][S][C][Ring1][Branch1][NH1][C][Ring1][=C][=C][Ring2][Ring1][C][C] | [C][=C][C][=C][NH1][C][Branch1][N][C][C][C][NH2+1][C@H1][C][C][S][C][Ring1][Branch1][=N][C][Ring1][=C][=C][Ring2][Ring1][C] |
10.974198 | CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Br | O=C(COc1ccccc1)NCc1ccccc1 | [C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.546976 | C[C@H](NC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C12CC3CC(CC(C3)C1)C2 | O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(CN2C(=O)CNC2=O)c1 | [C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=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][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][=C][Ring1][=C] |
6.356519 | Cn1nccc1-c1ccccc1Br | c1ccc(-c2ccn[nH]2)cc1 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | [C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][O] |
5.785835 | CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O | O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccccc1 | [C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | [O][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.433629 | O=C([O-])c1sc2sc(C(=O)[O-])c(-n3cccc3)c2c1-n1cccc1 | c1ccn(-c2csc3scc(-n4cccc4)c23)c1 | [O][=C][Branch1][C][O-1][C][S][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=Ring1][=N][C][=Ring1][S][N][C][=C][C][=C][Ring1][Branch1] | [C][C][=C][N][Branch2][Ring1][=Branch1][C][=C][S][C][S][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=N][=Ring1][#Branch2][C][=Ring2][Ring1][C] |
10.407766 | Cc1ccc(C2=NN(C(=O)c3cccc(C)c3)[C@H](c3ccco3)C2)cc1 | O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1ccco1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][=Branch2][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][O][Ring1][Branch1] |
7.683542 | Cc1cccc(C)c1/[NH+]=C1\S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1C | O=C1N/C(=[NH+]/c2ccccc2)S/C1=C/c1ccccc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][/NH1+1][=C][\S][/C][=Branch2][Ring1][Ring2][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C] | [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] |
7.156675 | CCS(=O)(=O)N(C)CCc1scnc1C | c1cscn1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][S][C][=N][C][=Ring1][Branch1][C] | [C][=C][S][C][=N][Ring1][Branch1] |
9.613952 | CCC(=O)Nc1cc(Cl)ccc1C(=O)N[C@H]1CCCCNC1=O | O=C(N[C@H]1CCCCNC1=O)c1ccccc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O] | [O][=C][Branch1][N][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.992212 | O=C1/C(=C\c2cccs2)C(O)=NC(=S)N1c1cc(Cl)cc(Cl)c1 | O=C1/C(=C\c2cccs2)C=NC(=S)N1c1ccccc1 | [O][=C][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][O][=N][C][=Branch1][C][=S][N][Ring1][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | [O][=C][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=Branch1][C][=S][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.675187 | Cn1ccc2c(C(=O)NCC(=O)[O-])cccc21 | c1ccc2[nH]ccc2c1 | [C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=N][Ring1][S] | [C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] |
8.749046 | CC(=O)c1ccc(NC(=O)Cc2ccccc2Cl)cc1 | O=C(Cc1ccccc1)Nc1ccccc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.467796 | Cc1cccc(-n2ncc3c(=O)n(CC(=O)N4C[C@H](C)O[C@@H](C)C4)cnc32)c1C | O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCOCC1 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][N][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=N][C][=Ring2][Ring1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][C] | [O][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
8.101677 | O=C(Nc1ccccc1)C1CCN(C(=O)CSCc2nc3ccccc3s2)CC1 | O=C(Nc1ccccc1)C1CCN(C(=O)CSCc2nc3ccccc3s2)CC1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] |
4.025298 | CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1 | O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccccc1 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][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][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=S][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] |
9.579531 | Cc1ccc([C@@H](O)c2cc(F)cc(F)c2)cc1 | c1ccc(Cc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][S] | [C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] |
6.921006 | O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[NH+](Cc2cc(Cl)cc3c2OCOC3)CC1 | O=S(=O)(c1ccccc1)N1CC[NH+](Cc2cccc3c2OCOC3)CC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][Ring1][=Branch1][C][C][Ring1][P] |
10.33763 | C/C(=C\C(=O)N1c2ccccc2C[C@H]1c1c[nH]c2ccccc12)C(=O)[O-] | c1ccc2c(c1)C[C@@H](c1c[nH]c3ccccc13)N2 | [C][/C][=Branch2][Ring1][S][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][#C] |
7.046625 | O=C(C1CCN(C(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)CC1)N1CCCCC1 | O=C(C1CCN(C(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)CC1)N1CCCCC1 | [O][=C][Branch2][Ring2][#C][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring1][P][C][C][Ring2][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring2][#C][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring1][P][C][C][Ring2][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1] |
6.302305 | O=[N+]([O-])c1cccc(Cl)c1N1CCC[NH2+]CC1 | c1ccc(N2CCC[NH2+]CC2)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][NH2+1][C][C][Ring1][#Branch1] | [C][=C][C][=C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][C][=C][Ring1][=N] |
10.320147 | C[C@@H]1C[N@@H+](CCN2C(=O)CCC2=O)[C@H](c2ccccc2)CO1 | O=C1CCC(=O)N1CC[N@@H+]1CCOC[C@H]1c1ccccc1 | [C][C@@H1][C][N@@H1+1][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][Branch1] | [O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][N@@H1+1][C][C][O][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.817133 | Cc1nn2c(nc3ccccc32)[nH]c1=O | O=c1cnn2c(nc3ccccc32)[nH]1 | [C][C][=N][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][C][Ring1][=N][=O] | [O][=C][C][=N][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][Ring1][=N] |
6.782199 | Cc1noc([C@@H]2CN(C(=O)CCc3nc(-c4ccccc4)no3)CCC[N@H+]2CC(C)C)n1 | O=C(CCc1nc(-c2ccccc2)no1)N1CCC[NH2+][C@H](c2ncno2)C1 | [C][C][=N][O][C][Branch2][Ring2][O][C@@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][N@H1+1][Ring2][Ring1][=Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#C] | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][NH2+1][C@H1][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][C][Ring1][N] |
10.780429 | [NH3+][C@H](Cc1ccc(O)cc1)C(=O)NCC1(c2ccccc2F)CCCC1 | O=C(CCc1ccccc1)NCC1(c2ccccc2)CCCC1 | [NH3+1][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][C][Ring1][N] | [O][=C][Branch1][O][C][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][C][Ring1][O] |
9.415027 | CCc1nn(Cn2nnc3ccccc32)c(=O)c2cc3oc(C)cc3n12 | O=c1c2cc3occc3n2cnn1Cn1nnc2ccccc21 | [C][C][C][=N][N][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][N][Ring2][Ring1][Branch2][Ring1][=Branch2] | [O][=C][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][=N][N][Ring1][N][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
10.979632 | O[C@H](C[N@@H+]1CC[C@@H](CNc2ccccn2)C1)c1ccc(F)cc1 | c1ccc(CC[N@@H+]2CC[C@@H](CNc3ccccn3)C2)cc1 | [O][C@H1][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][C@@H1][Branch1][O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N@@H1+1][C][C][C@@H1][Branch1][O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] |
8.98906 | Cc1ccc(OCCNC(=O)[C@H](C)Oc2ccccc2Cl)cc1Cl | O=C(COc1ccccc1)NCCOc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][=Branch1][Cl] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.292162 | Cc1ccc(C)c(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)c1 | O=C(Nc1ccccc1)c1cc2c(=O)n3ccccc3nc2[nH]1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][N][Ring1][=C][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][NH1][Ring1][=C] |
10.300458 | Cc1nc([C@H]2CCCN(C(=O)c3cc(=O)c4ccccc4[nH]3)C2)cc(=O)[nH]1 | O=C(c1cc(=O)c2ccccc2[nH]1)N1CCC[C@H](c2cc(=O)[nH]cn2)C1 | [C][C][=N][C][Branch2][Ring2][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][Ring2][Ring1][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][C][C][C][C@H1][Branch1][N][C][=C][C][=Branch1][C][=O][NH1][C][=N][Ring1][#Branch1][C][Ring1][=N] |
5.990787 | CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(OC)c(Cl)c1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][C][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.729592 | CC[C@@H](Oc1cccc(OC)c1)C(=O)NCC1CCCCC1 | O=C(COc1ccccc1)NCC1CCCCC1 | [C][C][C@@H1][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][=Branch1] |
6.925271 | CCCCCc1nnc(NC(=O)C2CCN(C(=O)c3ccc(C)cc3)CC2)s1 | O=C(Nc1nncs1)C1CCN(C(=O)c2ccccc2)CC1 | [C][C][C][C][C][C][=N][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][S][Ring2][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
6.568338 | COCc1noc(-c2ccc(C)c([N+](=O)[O-])c2)n1 | c1ccc(-c2ncno2)cc1 | [C][O][C][C][=N][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=N][Ring1][#C] | [C][=C][C][=C][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][C][=C][Ring1][O] |
6.81511 | O=C(/C=C\c1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | O=C(/C=C\c1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | [O][=C][Branch1][S][/C][=C][\C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][S][/C][=C][\C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] |
9.347322 | O=C(CCc1cc(Cl)no1)N1CCCCC[C@@H]1c1ccco1 | O=C(CCc1ccno1)N1CCCCC[C@@H]1c1ccco1 | [O][=C][Branch1][=N][C][C][C][=C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=N][O][Ring1][Branch1][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] |
8.679357 | COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=S)cc1 | O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=S)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][/C][=C][\S][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=S][C][=C][Ring2][Ring1][N] | [O][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][S][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.230512 | CC(C)c1cc(CNC(=O)[C@H](c2ccc(F)cc2)[NH+]2CCCCC2)no1 | O=C(NCc1ccon1)[C@H](c1ccccc1)[NH+]1CCCCC1 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1] |
10.545498 | C[C@H](NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O)c1nc2ccccc2[nH]1 | O=C(NCc1nc2ccccc2[nH]1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O | [C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] |
10.088122 | CCC[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3nc(-c4ccccc4)cs3)CCN2C1=O | O=C1NCC(=O)N2CC[N@@H+](Cc3nc(-c4ccccc4)cs3)C[C@H]12 | [C][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][C][N@H1+1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][N][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=O] | [O][=C][N][C][C][=Branch1][C][=O][N][C][C][N@@H1+1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][C] |
10.086348 | COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)cc1OC | O=C(NCc1ccccc1)c1cnn2c1N[C@@H](c1ccccc1)CC2 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][O][C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][C][=Ring1][Branch1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
7.330135 | COc1ccc(CNC(=O)c2sc(-c3ccccc3F)nc2C)cc1OC | O=C(NCc1ccccc1)c1cnc(-c2ccccc2)s1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=Ring1][N][C][C][=C][Ring2][Ring1][#Branch1][O][C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] |
6.128583 | CCN(CC)c1ccc(C(=O)[O-])c(C)n1 | c1ccncc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=N][Ring1][#Branch2] | [C][=C][C][=N][C][=C][Ring1][=Branch1] |
7.951001 | COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1C | O=C(CN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccccc1 | [C][O][C][=C][C][Branch2][Ring1][#C][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=O][=C][C][=C][Ring2][Ring1][Branch2][C] | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][S][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.828462 | O=C(NCc1ccc(F)cc1)[C@@H]1C[NH2+]C[C@H](C[NH+]2CCOCC2)C1 | O=C(NCc1ccccc1)[C@@H]1C[NH2+]C[C@H](C[NH+]2CCOCC2)C1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][NH2+1][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][NH2+1][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N] |
8.623403 | COc1cccc(CN(c2cccc(C)c2)S(=O)(=O)c2ccc3nncn3c2)c1 | O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][Branch1][N][C][=C][C][=C][C][Branch1][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][=C][Ring2][Ring1][O] | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.942608 | Cn1c(C(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@@H]23)cc2ccc(Cl)cc21 | O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@@H]12)c1cc2ccccc2[nH]1 | [C][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch2] | [O][=C][Branch1][P][N][C][C@@H1][C][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
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