DockingScore float64 0 15.3 | smiles stringlengths 11 160 | scaffold_smiles stringlengths 5 104 | selfies stringlengths 45 479 | scaffold_selfies stringlengths 23 365 |
|---|---|---|---|---|
9.240015 | COc1c(C)cnc(C[N@H+]2CCC[C@H](c3ccn[nH]3)C2)c1C | c1ccc(C[N@H+]2CCC[C@H](c3ccn[nH]3)C2)nc1 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N@H1+1][C][C][C][C@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring1][C] | [C][=C][C][=C][Branch2][Ring1][Ring1][C][N@H1+1][C][C][C][C@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][N][=C][Ring2][Ring1][C] |
5.49628 | CC1=NNC(=O)[C@H]1C(C)[C@@H]1C(=O)NN=C1C | O=C1NN=C[C@@H]1C[C@H]1C=NNC1=O | [C][C][=N][N][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][C][Branch1][C][C][C@@H1][C][=Branch1][C][=O][N][N][=C][Ring1][=Branch1][C] | [O][=C][N][N][=C][C@@H1][Ring1][Branch1][C][C@H1][C][=N][N][C][Ring1][Branch1][=O] |
9.512224 | CC1(CCC(=O)N2CCC([NH+]3CCC(C(=O)NC[C@@H]4CCCO4)CC3)CC2)CC1 | O=C(NC[C@@H]1CCCO1)C1CC[NH+](C2CCN(C(=O)CCC3CC3)CC2)CC1 | [C][C][Branch2][Ring2][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][NH1+1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][N] | [O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring1] |
10.368246 | Cc1ncc(CC[NH2+]Cc2cc(F)cc(F)c2)s1 | c1ccc(C[NH2+]CCc2cncs2)cc1 | [C][C][=N][C][=C][Branch2][Ring1][Ring1][C][C][NH2+1][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][S][Ring1][P] | [C][=C][C][=C][Branch1][N][C][NH2+1][C][C][C][=C][N][=C][S][Ring1][Branch1][C][=C][Ring1][#C] |
5.898199 | CON(C)[S@@](=O)c1ccc([N+](=O)[O-])cc1 | c1ccccc1 | [C][O][N][Branch1][C][C][S@@][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.209836 | O=C(c1ccco1)N1CCN(C(=O)[C@H]2CC(Cc3ccccc3)=NO2)CC1 | O=C(c1ccco1)N1CCN(C(=O)[C@H]2CC(Cc3ccccc3)=NO2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][Ring2] | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][Ring2] |
9.857556 | COc1ccc2cc([C@@H]3C[N@H+](Cc4cncn4C4CC4)CCO3)ccc2c1 | c1ccc2cc([C@@H]3C[N@H+](Cc4cncn4C4CC4)CCO3)ccc2c1 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][N@H1+1][Branch1][=C][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][O][Ring1][#C][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | [C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][N@H1+1][Branch1][=C][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][O][Ring1][#C][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] |
9.523451 | Cn1cc(C[N@@H+]2CC[C@]3(C[C@@H](NC(=O)c4cccnc4)CCO3)C2)cn1 | O=C(N[C@H]1CCO[C@@]2(CC[N@@H+](Cc3cn[nH]c3)C2)C1)c1cccnc1 | [C][N][C][=C][Branch2][Ring2][Ring1][C][N@@H1+1][C][C][C@][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][#C][C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][=Branch2] | [O][=C][Branch2][Ring1][N][N][C@H1][C][C][O][C@@][Branch1][P][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O][C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] |
10.61734 | O=C(N[C@H]1CCC[N@H+](Cc2cccs2)C1)c1cc(F)c(F)cc1Cl | O=C(N[C@H]1CCC[N@H+](Cc2cccs2)C1)c1ccccc1 | [O][=C][Branch2][Ring1][Ring2][N][C@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl] | [O][=C][Branch2][Ring1][Ring2][N][C@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.769307 | N#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3ccccc3)c3ccccc32)c1 | O=C(c1ccccc1)N1CCS[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][Ring1][S][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C@@][Ring1][Branch1][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] |
10.09018 | CC(C)C[C@@H](C(=O)NC1CC[NH+](Cc2cccnc2)CC1)n1cccc1 | O=C(Cn1cccc1)NC1CC[NH+](Cc2cccnc2)CC1 | [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][N][C][=C][C][=C][Ring1][Branch1] | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] |
5.523128 | Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O | O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][=N][=O] | [O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][NH1][Ring1][O] |
9.849818 | Cc1ccc(CN2C[C@H]3[C@@H](OCc4ccccc4)CCS(=O)(=O)[C@@H]3C2)cc1 | O=S1(=O)CC[C@H](OCc2ccccc2)[C@@H]2CN(Cc3ccccc3)C[C@H]21 | [C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][C@H1][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2] | [O][=S][=Branch1][C][=O][C][C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][Ring2][Ring1][=Branch2] |
7.962609 | COc1cc(CN2CC[NH+](CC3CC3)CC2)ccc1OC[C@H](O)C[NH+]1CCOCC1 | c1cc(OCCC[NH+]2CCOCC2)ccc1CN1CC[NH+](CC2CC2)CC1 | [C][O][C][=C][C][Branch2][Ring1][C][C][N][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][=C][C][=C][Ring1][P][O][C][C@H1][Branch1][C][O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1] | [C][=C][C][Branch1][=N][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][C][N][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2] |
8.987994 | O=C1CCC[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]12 | O=C1CCC[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]12 | [O][=C][C][C][C][C@@H1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][Branch1][Ring1][P] | [O][=C][C][C][C][C@@H1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][Branch1][Ring1][P] |
7.852501 | Cc1cc(Cl)ccc1C(=O)N1CCCN(CCS(C)(=O)=O)CC1 | O=C(c1ccccc1)N1CCCNCC1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=N] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][C][C][Ring1][#Branch1] |
10.939617 | CC1(C)CC(CC(=O)N[C@@H](Cc2ccccc2)[C@H]2C[C@H](O)C2)CC(C)(C)[NH2+]1 | O=C(CC1CC[NH2+]CC1)N[C@@H](Cc1ccccc1)C1CCC1 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][NH2+1][Ring2][Ring1][#Branch2] | [O][=C][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
9.66641 | C[C@@H](Sc1nnc2n1CCCCC2)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 | O=C(CSc1nnc2n1CCCCC2)Nc1ccnn1-c1ccccc1 | [C][C@@H1][Branch1][S][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][P][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.925244 | Clc1ccsc1C[NH2+]CCCC[NH+]1CCCCCC1 | c1csc(C[NH2+]CCCC[NH+]2CCCCCC2)c1 | [Cl][C][C][=C][S][C][=Ring1][Branch1][C][NH2+1][C][C][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1] | [C][=C][S][C][Branch1][S][C][NH2+1][C][C][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C] |
6.03232 | N#CC(C#N)=NC1=C([NH+]2CCCCC2)CCC1 | C1=C([NH+]2CCCCC2)CCC1 | [N][#C][C][Branch1][Ring1][C][#N][=N][C][=C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][O] | [C][=C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][O] |
5.802151 | O=C(CN(C(=O)c1ccccc1[N+](=O)[O-])N1C(=O)CCCC1=O)c1ccc([N+](=O)[O-])cc1 | O=C(CN(C(=O)c1ccccc1)N1C(=O)CCCC1=O)c1ccccc1 | [O][=C][Branch2][Ring2][Ring1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [O][=C][Branch2][Ring1][=N][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.531653 | CCOC(=O)C1=C(C)OC([NH3+])=C(C(=O)OC)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12 | O=C1Nc2ccccc2C12C=COC=C2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][NH3+1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@][Ring1][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][O][C][=C][Ring1][=Branch1] |
9.070111 | CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 | O=C(CCc1ccc2c(c1)OCO2)NCc1ccccc1 | [C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | [O][=C][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.492422 | c1cc2c(cc1C[N@H+]1C[C@H](N3CCOCC3)[C@H]3OCCC[C@H]31)OCO2 | c1cc2c(cc1C[N@H+]1C[C@H](N3CCOCC3)[C@H]3OCCC[C@H]31)OCO2 | [C][=C][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][C][N@H1+1][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C@H1][O][C][C][C][C@H1][Ring1][=Branch1][Ring1][#C][O][C][O][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][C][N@H1+1][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C@H1][O][C][C][C][C@H1][Ring1][=Branch1][Ring1][#C][O][C][O][Ring2][Ring1][#Branch1] |
7.368032 | CC(C)OCc1nn(CC(F)(F)F)cc1Cl | c1cn[nH]c1 | [C][C][Branch1][C][C][O][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | [C][C][=N][NH1][C][=Ring1][Branch1] |
8.371125 | CCCCNC(=O)CN1C(=O)NC2(CCOCC2)C1=O | O=C1NC(=O)C2(CCOCC2)N1 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][=O] | [O][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][N][Ring1][O] |
10.142101 | COC(=O)c1cccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c1C | O=C(Nc1ccccc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][=C][Ring2][Ring1][O][C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] |
7.855463 | CNC(=O)c1cc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)ccc1OC | O=S(=O)(c1ccccc1)N1CCOCC1 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][O][C] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
10.934843 | O=C1NC(=S)N/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 | O=C1NC(=S)N/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 | [O][=C][N][C][=Branch1][C][=S][N][/C][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][Ring1][#C] | [O][=C][N][C][=Branch1][C][=S][N][/C][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][Ring1][#C] |
6.911905 | COc1ccccc1NC(=O)C(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC(C)(C)C)c1ccccc1F | O=C(Nc1ccccc1)C(=O)N(Cc1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.375072 | CCOC(=O)[C@]1(C)[NH2+][C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 | O=C1[C@@H]2[C@@H](c3ccccc3)[NH2+]C[C@H]2C(=O)N1c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][NH2+1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][=N][Ring2][Ring1][Branch2] | [O][=C][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][C@H1][Ring1][O][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.165284 | COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 | O=C(Nc1ccccc1)C1=CNc2ncnn2[C@H]1c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][C][=N][C][=N][N][Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.753616 | CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 | O=C1N[C@H](c2ccccc2)C(=Cc2ccc3c(c2)CCO3)C1=O | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch1][=C][Branch1][C][/O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring1][#Branch1][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branc... | [O][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][P][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] |
6.863491 | N#CC(=S)Nc1cccc(Cl)c1Cl | c1ccccc1 | [N][#C][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.830212 | COc1cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC(=O)[O-] | O=C1/C(=C\c2ccccc2)SC(=S)N1c1ccccc1 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][/S][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][=C][C][=C][Ring2][Ring1][Branch1][O][C][C][=Branch1][C][=O][O-1] | [O][=C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Branch1][C][=S][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.195595 | O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H]1C[C@@H]2CC[C@H]1C2 | O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H]1C[C@@H]2CC[C@H]1C2 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
8.12321 | COC(=O)Nc1ccc(S(=O)(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1 | O=S(=O)(c1ccccc1)N1CCn2c3c(c4ccccc42)CCC[C@H]31 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][C][C@H1][Ring1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][C@H1][Ring1][N][Ring1][S] |
9.422285 | CC(=O)/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc(C)cc1C | O=C(C=Cc1ccccc1)Nc1ccccc1 | [C][C][=Branch1][C][=O][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | [O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.560758 | C[S@@](=O)C[C@H](NC(=O)c1n[nH]c2ccccc12)c1ccccc1 | O=C(NCc1ccccc1)c1n[nH]c2ccccc12 | [C][S@@][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
10.206744 | O=C(C[N@@H+]1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 | O=C(C[N@@H+]1CCC2CCCC[C@H]2[C@H]1c1ccccc1)Nc1ccccc1 | [O][=C][Branch2][Ring1][=C][C][N@@H1+1][C][C][C@@][Branch1][C][O][C][C][C][C][C@H1][Ring1][#Branch1][C@H1][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [O][=C][Branch2][Ring1][Branch2][C][N@@H1+1][C][C][C][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.053832 | Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 | O=C(CSCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=C] | [O][=C][Branch2][Ring2][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.553971 | C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C(=O)NC1=S | O=C1NC(=S)NC(=O)C1=Cc1ccn(-c2ccc(OCc3ccccc3)cc2)c1 | [C][=C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring2][=Branch1][=C][\C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][#C][C][=Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][#C][=S] | [O][=C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Ring1][Branch2][=C][C][C][=C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Ring2][Ring1][Ring1] |
8.192559 | CON1CC[C@@H](Nc2cscc2C)C1=O | O=C1NCC[C@H]1Nc1ccsc1 | [C][O][N][C][C][C@@H1][Branch1][#Branch2][N][C][=C][S][C][=C][Ring1][Branch1][C][C][Ring1][N][=O] | [O][=C][N][C][C][C@H1][Ring1][Branch1][N][C][C][=C][S][C][=Ring1][Branch1] |
10.566345 | COc1ccccc1NC(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1 | O=C(CSc1ncc(NC(=O)c2ccco2)c(=O)[nH]1)Nc1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][S] | [O][=C][Branch2][Ring1][N][C][S][C][=N][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.033781 | COC(=O)c1ccc(NC(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1 | S=C(Nc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=S][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | [S][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
11.553198 | Cn1cnc2c1C[C@H](COCc1ccncc1)[N@@H+](Cc1cn[nH]c1)C2 | c1cc(COC[C@H]2Cc3[nH]cnc3C[N@@H+]2Cc2cn[nH]c2)ccn1 | [C][N][C][=N][C][=C][Ring1][Branch1][C][C@H1][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N@@H1+1][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring2][Ring1][Branch1] | [C][=C][C][Branch2][Ring1][=Branch2][C][O][C][C@H1][C][C][NH1][C][=N][C][=Ring1][Branch1][C][N@@H1+1][Ring1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=N][Ring2][Ring1][Branch2] |
8.302232 | Cc1c(Br)cnn1[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2 | O=C(Cn1cccn1)Nc1ccc2c(c1)OCCO2 | [C][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
6.585168 | CC(C)[C@@H](O)c1c(Cl)nc(N)nc1Cl | c1cncnc1 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][Cl][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][Cl] | [C][=C][N][=C][N][=C][Ring1][=Branch1] |
9.07492 | COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(OC)c(Cl)c1 | O=S(=O)(Nc1ccccc1)c1csc2ccccc12 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][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][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
9.217123 | CCCCc1ccc(NC(=O)C[C@H](C(=O)[O-])[NH+]2CCN(C)CC2)cc1 | O=C(CC[NH+]1CCNCC1)Nc1ccccc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][O][C][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.583981 | O=C(c1ccc(N2CCCCC2)cc1)N1CCC[C@H](C2(O)CC2)C1 | O=C(c1ccc(N2CCCCC2)cc1)N1CCC[C@H](C2CC2)C1 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][O][C][C][Ring1][Ring2][C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
10.33327 | O=C(Cn1ccc2ccccc21)N1CCCC2=C[C@H]3CC(C[N@H+]4CCCC[C@H]34)[C@H]21 | O=C(Cn1ccc2ccccc21)N1CCCC2=C[C@H]3CC(C[N@H+]4CCCC[C@H]34)[C@H]21 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C][=C][C@H1][C][C][Branch1][N][C][N@H1+1][C][C][C][C][C@H1][Ring1][#Branch2][Ring1][=Branch1][C@H1][Ring1][=N][Ring1][P] | [O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C][=C][C@H1][C][C][Branch1][N][C][N@H1+1][C][C][C][C][C@H1][Ring1][#Branch2][Ring1][=Branch1][C@H1][Ring1][=N][Ring1][P] |
8.836525 | COc1ccccc1C[NH+]1[C@H]2CCC[C@H]1CC(NC(=O)/C=C\c1ccccc1)C2 | O=C(/C=C\c1ccccc1)NC1C[C@@H]2CCC[C@@H](C1)[NH+]2Cc1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][S][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
12.408911 | Cc1c(C(=O)N2CCC3(CC2)c2ccccc2[C@@H]([NH3+])[C@@H]3O)[nH]c2ccccc12 | O=C(c1cc2ccccc2[nH]1)N1CCC2(CCc3ccccc32)CC1 | [C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][NH3+1][C@@H1][Ring1][N][O][NH1][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1] | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][=C] |
8.579295 | COC(=O)/C=C/c1cc2ccccc2o1 | c1ccc2occc2c1 | [C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | [C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] |
9.121661 | CO[C@@]12CC[C@@H](OCC(=O)[O-])C[C@H]1N(C(=O)c1cccnc1C)CC2 | O=C(c1cccnc1)N1CCC2CCCC[C@H]21 | [C][O][C@@][C][C][C@@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][C@H1][Ring1][O][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][=Branch2] |
8.009708 | CC[C@@H](C(=O)NCc1nc(-c2ccc(C)cc2)no1)N(c1ccccc1)S(C)(=O)=O | O=C(CNc1ccccc1)NCc1nc(-c2ccccc2)no1 | [C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
10.292252 | COC(=O)[C@@H]1[NH2+][C@H](c2ccccc2)[C@H](C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 | O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)C[NH2+][C@@H]1c1ccccc1 | [C][O][C][=Branch1][C][=O][C@@H1][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C@@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.802641 | O=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccc2c(c1)OCCO2 | O=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccc2c(c1)OCCO2 | [O][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | [O][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
7.203238 | O=C(Cn1cnc2c(cnn2[C@H]2CCS(=O)(=O)C2)c1=O)c1ccc2c(c1)OCO2 | O=C(Cn1cnc2c(cnn2[C@H]2CCS(=O)(=O)C2)c1=O)c1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][S][C][N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=N][N][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][S][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | [O][=C][Branch2][Ring1][S][C][N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=N][N][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][S][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
10.87207 | CSCC[C@H](NC(=O)c1cc(-c2cccnc2)n[nH]1)c1nc2ccccc2[nH]1 | O=C(NCc1nc2ccccc2[nH]1)c1cc(-c2cccnc2)n[nH]1 | [C][S][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][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][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O] |
11.187325 | C[C@H]([NH2+]CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(F)cc1F | O=C(C[NH2+]Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccccc1 | [C][C@H1][Branch2][Ring1][=N][NH2+1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | [O][=C][Branch1][N][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.286449 | CCOC(=O)CSCC(=O)Nc1scc(-c2ccc(C)o2)c1C(=O)OCC | c1coc(-c2ccsc2)c1 | [C][C][O][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][O][C][C] | [C][=C][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][#Branch2] |
10.750933 | O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@H]1c1cc(CCOc2cccc(F)c2)[nH]n1 | O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@H]1c1cc(CCOc2ccccc2)[nH]n1 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][N][=Ring1][#C] | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][=C] |
9.513216 | Cc1ccc(-c2ccc3nnc(CNC(=O)[C@H](C)Oc4ccccc4)n3n2)cc1C | O=C(COc1ccccc1)NCc1nnc2ccc(-c3ccccc3)nn12 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][N][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][C] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N] |
8.708608 | O=C(COC(=O)c1ccccc1O)c1ccc(Cl)cc1 | O=C(COC(=O)c1ccccc1)c1ccccc1 | [O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.465781 | CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 | O=C(COc1ccccc1)NCc1ccccc1 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.933695 | CSc1cccc(CN(C)C(=O)c2cnc(C)[nH]c2=O)c1 | O=C(NCc1ccccc1)c1cnc[nH]c1=O | [C][S][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][NH1][C][Ring1][=Branch1][=O] |
8.172645 | CC(C)[C@@H]1CN(Cc2nnc(C3CC3)o2)CCC[N@H+]1Cc1ccc(F)cc1 | c1ccc(C[N@@H+]2CCCN(Cc3nnc(C4CC4)o3)CC2)cc1 | [C][C][Branch1][C][C][C@@H1][C][N][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][C][N@H1+1][Ring1][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][N][C][N@@H1+1][C][C][C][N][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] |
8.680614 | O=C(NC(=S)Nc1ccccc1C(=O)[O-])c1ccc(-c2cccc(Cl)c2)o1 | O=C(NC(=S)Nc1ccccc1)c1ccc(-c2ccccc2)o1 | [O][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N] | [O][=C][Branch1][#C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] |
8.308262 | COC(=O)CCSc1nc2ccccc2nc1C | c1ccc2nccnc2c1 | [C][O][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C] | [C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
6.996208 | COc1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)cc1C | O=S(=O)(c1ccccc1)N1CCCCC1 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Branch1][C][C][C][=C][Ring2][Ring1][C][C] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
6.517564 | O=[N+]([O-])c1c(F)cccc1OC1COC1 | c1ccc(OC2COC2)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][C][O][C][Ring1][Ring2] | [C][=C][C][=C][Branch1][Branch2][O][C][C][O][C][Ring1][Ring2][C][=C][Ring1][O] |
7.036286 | CC(=O)Oc1ccc2c(=O)oc(-c3ccc([N+](=O)[O-])cc3)nc2c1 | O=c1oc(-c2ccccc2)nc2ccccc12 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][C][=O][O][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | [O][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] |
7.719265 | Cn1c(=O)c2c(nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2C)n(C)c1=O | O=C(CSc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1)NC(c1ccccc1)c1ccccc1 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Branch1][N][=C][Branch2][Ring1][O][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C][N][Branch1][C][C][C][Ring2][Ring1][=C][=O] | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][Ring1][O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.169498 | Cc1nc(-c2ccc(Br)cc2)n[nH]1 | c1ccc(-c2nc[nH]n2)cc1 | [C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N] | [C][=C][C][=C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O] |
8.480647 | CC(C)C(=O)NCCc1ccc(N2CCCC2)cc1 | c1ccc(N2CCCC2)cc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O] | [C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O] |
6.734063 | CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1cccc(NC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)n1)OC2=O | O=C1O[C@]2(C(=O)Nc3cccc(NC(=O)[C@]45CCC(C4)C(=O)O5)n3)CCC1C2 | [C][C][Branch1][C][C][C@@][Branch1][C][C][C][C][C@@][Ring1][#Branch1][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@][C][C][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][=N][Ring2][Ring1][Rin... | [O][=C][O][C@][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][O][Ring1][Branch2][=N][Ring1][P][C][C][C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=Branch2] |
8.111756 | CC[C@@H]1CN(C(=O)Cc2cnc(C)[nH]c2=O)CCC(=O)N1Cc1ccccc1 | O=C(Cc1cnc[nH]c1=O)N1CCC(=O)N(Cc2ccccc2)CC1 | [C][C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][O][C][C][=C][N][=C][NH1][C][Ring1][=Branch1][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
9.919694 | O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1cccs1 | O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1cccs1 | [O][=C][Branch2][Ring1][=C][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | [O][=C][Branch2][Ring1][=C][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] |
11.159039 | CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1 | O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)NCc1ccccc1 | [C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1] | [O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.062523 | Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C)CC2)c(C)c1 | O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][N] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
8.079733 | CCOC(=O)c1coc2c1C(=O)C[C@@H](C(F)F)C2 | O=C1CCCc2occc21 | [C][C][O][C][=Branch1][C][=O][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][#Branch2] | [O][=C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] |
8.794137 | Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(F)cc2)cc1C | O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)N1CCCN1[C@H]2c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][N][C][C][C][N][Ring1][Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2][C] | [O][=C][C@H1][C@@H1][Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Ring1][Branch1][C@H1][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.32325 | COc1cc(C)nc(Oc2ccc(OCCOc3ccc(C)cc3)nn2)n1 | c1ccc(OCCOc2ccc(Oc3ncccn3)nn2)cc1 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][O][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=N][Ring1][P][=N][Ring2][Ring1][=Branch2] | [C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=N][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] |
10.800761 | Cc1cc(C)n(-c2ccc(-c3nc(C[NH+]4CCOCC4)no3)cc2)n1 | c1cnn(-c2ccc(-c3nc(C[NH+]4CCOCC4)no3)cc2)c1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2] | [C][C][=N][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][C][C][=Ring2][Ring1][#Branch1] |
10.75847 | c1ccc(CC[N@@H+]2CCC[C@]3(C[C@H](OCc4cccnc4)CO3)C2)cc1 | c1ccc(CC[N@@H+]2CCC[C@]3(C[C@H](OCc4cccnc4)CO3)C2)cc1 | [C][=C][C][=C][Branch2][Ring1][P][C][C][N@@H1+1][C][C][C][C@][Branch2][Ring1][Ring1][C][C@H1][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][Ring1][=N][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][P][C][C][N@@H1+1][C][C][C][C@][Branch2][Ring1][Ring1][C][C@H1][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][Ring1][=N][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2] |
8.465605 | CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O | O=C1NC(=O)/C(=C\c2ccccc2)N1 | [C][C][N][C][=Branch1][C][=O][N][/C][=Branch2][Ring1][O][=C][/C][=C][C][Branch1][C][I][=C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#C][C][Ring2][Ring1][=Branch1][=O] | [O][=C][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N] |
10.276565 | Cc1cccc(C[N@H+]2CC[C@@H](c3nc(-c4ccncc4)no3)C2)c1 | c1ccc(C[N@H+]2CC[C@@H](c3nc(-c4ccncc4)no3)C2)cc1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N@H1+1][C][C][C@@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][S][=C][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][=N][C][N@H1+1][C][C][C@@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] |
6.61573 | Cn1c(CCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)nc2ccccc2c1=O | O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1 | [C][N][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N][=O] | [O][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.640078 | Cc1cc(I)ccc1OCC[NH2+]Cc1ccco1 | c1ccc(OCC[NH2+]Cc2ccco2)cc1 | [C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][O][C][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1] | [C][=C][C][=C][Branch1][=N][O][C][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] |
6.253591 | O=C(Nc1ccccc1-c1ccc(=O)[nH]n1)C1CCN(c2cc(-n3cccn3)ncn2)CC1 | O=C(Nc1ccccc1-c1ccc(=O)[nH]n1)C1CCN(c2cc(-n3cccn3)ncn2)CC1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][Ring1][P] | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][Ring1][P] |
10.600474 | O=C(C[N@H+](CCc1cccc(F)c1)C1CC1)N1CCNC1=O | O=C(C[N@H+](CCc1ccccc1)C1CC1)N1CCNC1=O | [O][=C][Branch2][Ring1][#Branch1][C][N@H1+1][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][N][C][C][N][C][Ring1][Branch1][=O] | [O][=C][Branch2][Ring1][Ring2][C][N@H1+1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][C][Ring1][Branch1][=O] |
11.185991 | Cc1ccccc1OC[C@@H]1CCC[N@H+](Cc2cc[nH]n2)C1 | c1ccc(OC[C@@H]2CCC[N@H+](Cc3cc[nH]n3)C2)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][N] | [C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C@@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] |
8.76668 | C[N@@H+]1CCC[C@@H]1CCSc1ccc([N+](=O)[O-])cn1 | c1ccc(SCC[C@H]2CCC[NH2+]2)nc1 | [C][N@@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2] | [C][=C][C][=C][Branch1][O][S][C][C][C@H1][C][C][C][NH2+1][Ring1][Branch1][N][=C][Ring1][=C] |
10.012115 | Cc1nn(C)cc1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 | O=C(NCc1cn[nH]c1)c1cc2n(n1)CC[C@@H](c1ccccc1)N2 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C] | [O][=C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N] |
10.095547 | C[NH+](C)Cc1nc(C(=O)Nc2cccc(-n3cccn3)c2)cs1 | O=C(Nc1cccc(-n2cccn2)c1)c1cscn1 | [C][NH1+1][Branch1][C][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][=C][S][Ring2][Ring1][Ring1] | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][=C][S][C][=N][Ring1][Branch1] |
8.096909 | CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1 | c1ccc(Cc2ccccc2)cc1 | [C][C][Branch1][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2] | [C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] |
7.849471 | CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)c(Cl)c1 | O=C(COc1ccccc1)NCc1ccncc1 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
7.264536 | O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccccn1 | O=C1c2cccc3cccc(c23)C(=O)N1c1ccccn1 | [O][=C][C][=C][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=Branch1][=Branch1][=C][Ring1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | [O][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
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