diff --git "a/benchmarks/open_generation/MolOpt/QED/test_raw.csv" "b/benchmarks/open_generation/MolOpt/QED/test_raw.csv" new file mode 100644--- /dev/null +++ "b/benchmarks/open_generation/MolOpt/QED/test_raw.csv" @@ -0,0 +1,10001 @@ +index,smiles,selfies,logP,qed,SAS +58995,"C[C@H]1C[C@H](C)C[NH+](CCC(=O)N(C)CCC#N)C1 +",[C][C@H1][C][C@H1][Branch1][C][C][C][NH1+1][Branch1][#C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][Ring1][P],0.30938,0.783062129524,4.72915694351584 +60403,"Cc1noc(C)c1[C@@H](C)NS(=O)(=O)N(C)C +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],0.74844,0.86585369643,3.21723391024518 +93278,"CC(=O)N[C@H](C(=O)NC[C@@H]1CCCN(c2ncccn2)C1)C1CCCC1 +",[C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][C][C][C][C][Ring1][Branch1],1.5041,0.811505573253,3.14635430369089 +46497,"O=C(Nc1cnc2ccccc2c1)c1sccc1-c1ccc(F)cc1 +",[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],5.3547,0.523803743914,2.02379412342638 +66820,"O=C(COCc1ccccc1)NCC1(O)CCOCC1 +",[O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1],0.8609,0.822898656484,2.21124762563016 +148496,"CC[NH+](CC)Cc1ccc(CNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Branch1],1.956,0.788849742154,3.80349045638493 +231202,"CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc(O)cc2)NC(=O)N1 +",[C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Ring1][Branch2][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2],3.6762,0.699932498356,2.78719867264913 +205769,"CCCC[C@@H](C)n1c(N)nc2cc(Br)cnc21 +",[C][C][C][C][C@@H1][Branch1][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][Ring1][O],3.5272,0.91710790803,3.10087374441294 +247431,"CO[C@H](C)C(=O)[n+]1ccc(C)cc1NC1CCCCC1 +",[C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N+1][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],2.70222,0.856594496802,3.40702023993717 +51989,"O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)Cc1ccccc1 +",[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5373,0.778625514667,2.44789071422917 +46563,"O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=[NH+]/Cc1ccccc1 +",[O][=C][N][C][=Branch1][C][=S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][=C][/C][=NH1+1][/C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.4021,0.492387998733,3.4465365438057 +181803,"CC1(C)C(CN=C=S)C1(C)C +",[C][C][Branch1][C][C][C][Branch1][Branch1][C][N][=C][=S][C][Ring1][Branch2][Branch1][C][C][C],2.7714,0.454528190841,3.69230290039979 +240266,"Cc1ccccc1[C@@H](CC(=O)NCCc1ccc2c(c1)CCO2)NC(N)=O +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][Branch1][C][N][=O],2.38832,0.701671954872,2.71022104074939 +160511,"Cc1cc(C)cc(OCCn2c([C@H](C)NC(=O)[C@H]3CCCO3)nc3ccccc32)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring2][O][C][C][N][C][Branch1][P][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=N],4.08834,0.616839674542,3.06039272889744 +84093,"Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)c(C)c1C +",[C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][=N][C],3.2836,0.521963184086,2.35588609470527 +192870,"Cc1ccc(Cl)cc1NC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O +",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O],1.51464,0.809579865472,2.14962742610018 +6719,"COc1ncccc1Cn1cc(CCO)nn1 +",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][Ring2][C][C][O][N][=N][Ring1][Branch2],0.2648,0.822411553144,2.39963706849676 +82018,"Cc1ccc(NC(=O)[C@H](C)[NH+]2CCc3sccc3C2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][F],2.16382,0.896014013269,4.07260340714599 +154689,"O=C(COC(=O)C1=NNC(=O)CC1)NCc1ccc(Cl)cc1 +",[O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.7654,0.794984176885,2.20858241425872 +60780,"CC(C)C[C@@H](C[NH3+])C(=O)N1C[C@H](O)C[C@@H]1C[NH+](C)C +",[C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C],-2.0031,0.556047195256,5.18178093151708 +23419,"O=C(c1ccon1)N1CCC(c2ccc(F)cc2)CC1 +",[O][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],2.8335,0.83974339114,2.17598529141266 +109993,"N#Cc1ccc(O)cc1C(F)(F)F +",[N][#C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],2.28268,0.67785374958,2.20891576810837 +130577,"CS(=O)(=O)N[C@H]1CCC[C@H]1C[NH2+]C1CC[NH+](C2CCCCC2)CC1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][NH2+1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N],-0.3523,0.628674542875,5.20974584564199 +135975,"CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](O)CO2 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][O][Ring1][Branch2],1.5373,0.72149870317,3.57997980958887 +32209,"CC(C)CC1(CNC(=O)NCc2ccc([S@@](C)=O)cc2)CCCC1 +",[C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][C][C][Ring2][Ring1][Ring2],3.8297,0.760588894908,3.10112163839962 +215713,"O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] +",[O][=C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C@H1][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],4.498,0.226420747641,3.96807742296594 +79663,"COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-n2cccn2)cc1 +",[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],3.0414,0.562798432882,1.96743520150708 +127891,"Cc1nc(-c2ccccc2Br)cc([C@H]2C[NH+]3CC[C@@H]2C[C@@H]3CNC(=O)c2ccco2)n1 +",[C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][C][Branch2][Ring1][#Branch2][C@H1][C][NH1+1][C][C][C@@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][=C],2.99822,0.580813440063,5.28385775460257 +242381,"CCOc1ccc(CNC(=O)[C@H]2CCCN([C@H]3[NH+]=c4ccccc4=[NH+]C3=O)C2)cc1OC +",[C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][S][C@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][#Branch2][=O][C][Ring1][P][C][=C][Ring2][Ring1][O][O][C],-2.611,0.464247682828,4.16706408170677 +184429,"COC(=O)c1cccc(C(=O)Nc2ccccc2C(C)C)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][C],3.8489,0.844509586241,1.66385627017541 +198750,"CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=N][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2],1.5461,0.775399873874,2.18837117048416 +86520,"O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1cccc(F)c1 +",[O][=C][Branch2][Ring1][#C][C][S][C][=N][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.9341,0.535445368696,2.48387827677002 +87412,"N#Cc1c(Cl)nsc1NCCS(=O)(=O)NC[C@H]1CCCCO1 +",[N][#C][C][C][Branch1][C][Cl][=N][S][C][=Ring1][=Branch1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][C][C][O][Ring1][=Branch1],1.56858,0.767444423496,3.41701352488031 +234320,"C[C@H]1CN(c2ccc(C(=O)NCC3(c4ccncc4)CC3)cn2)C[C@@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2],2.5518,0.879110665855,3.2520161307106 +227331,"CCc1n[n-]c([S@@](=O)[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)n1 +",[C][C][C][=N][N-1][C][Branch2][Ring1][=C][S@@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=Branch1],2.1498,0.887113683154,4.11804400874979 +237825,"CCNc1cc[nH+]c(CSC(C)(C)C)c1 +",[C][C][N][C][=C][C][=NH1+1][C][Branch1][O][C][S][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N],2.9642,0.84418216859,3.98897927265007 +131349,"CC(=O)Nc1cc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)ccc1F +",[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][F],2.5677,0.908926924065,2.91200754578094 +11340,"COc1ccc([C@@H](C)N[C@H]2CCN(CC(F)(F)F)C2=O)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1],2.5176,0.858766162167,3.16503028093914 +147942,"C[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc(F)cc1Cl +",[C][C@H1][Branch2][Ring1][#C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring1][=N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],2.5537,0.308883860131,2.77501336792835 +166546,"CCc1ncc2c(n1)CN(C(=O)c1cc(C3CC3)nc3ccccc13)C2 +",[C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][Ring2][Ring1][Branch1],3.6206,0.709323077109,2.51526148946366 +4262,"Cc1nnc(-c2ccccc2/C=C/c2ccccc2)o1 +",[C][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1],4.21542,0.636992629144,2.08327772498727 +115828,"O=C([O-])CCC(=O)Nc1ncc([N+](=O)[O-])s1 +",[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2],-0.4801,0.571812812117,2.99060929824636 +969,"CC(=O)Nc1ccc(CN2CC[NH+](C3CCCC3)[C@H](CCO)C2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@H1][Branch1][Ring2][C][C][O][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1],1.0391,0.731279930991,4.03504220425002 +147212,"CC(C)C[C@@H](CNS(=O)(=O)c1ccn(C)c1)C(=O)[O-] +",[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][O-1],-0.2844,0.771991209402,3.54861047598234 +242719,"CC1=NC(C)=C(C(=O)N2CCCC2)[C@@H]1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 +",[C][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C@@H1][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N],2.5313,0.704975964292,3.08518040036085 +105803,"O=C(Cc1cccc(F)c1)NCCNC(=O)NC[C@@H]1CCC[C@@H]1O +",[O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O],0.9446,0.566597420681,2.88559798020819 +36846,"Cc1nsc(N[C@H](C)c2cccs2)c1C(=O)[O-] +",[C][C][=N][S][C][Branch1][=N][N][C@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=N][C][=Branch1][C][=O][O-1],2.04962,0.924670101562,3.62792022559134 +110463,"COc1cccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)c1OC(C)C +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2][O][C][Branch1][C][C][C],4.2113,0.840855895325,2.84291296080452 +29646,"C#CCOc1cccc(NC(=O)c2ccccc2Oc2cccnc2)c1 +",[C][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],4.1382,0.656751934501,2.08856835586042 +227818,"C[C@H]1CCc2sc(C(=O)N[C@@H](C)C(N)=O)cc2C1 +",[C][C@H1][C][C][C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][=C][C][=Ring1][=N][C][Ring1][P],1.4765,0.877974287965,3.06480969076859 +205864,"O=C(CN1CCN(c2cccc[nH+]2)CC1)N1CCO[C@H]2CCCC[C@H]21 +",[O][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][N][C][C][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2],0.7927,0.826168239498,3.95539251610033 +178399,"O=C(Nc1cccnc1N1CCCC1)[C@@H]1CCCN(C(=O)C2CC2)C1 +",[O][=C][Branch1][P][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O],2.2689,0.91339063773,2.58397738401908 +78459,"Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C)CC2=O)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][Cl],3.94844,0.88650434108,2.31946698857183 +240623,"Cc1nn(C)c2ncc(NC(=O)NCCCn3cc[nH+]c3)cc12 +",[C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C],1.10412,0.700074564671,3.36159991283397 +191085,"C[C@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 +",[C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],4.4544,0.681512737653,3.01559539480782 +2147,"O=C(NCCCO)NCc1cccc(Oc2ccccc2)c1 +",[O][=C][Branch1][=Branch1][N][C][C][C][O][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],2.6605,0.685884502324,1.76933753987906 +177486,"CCOc1ccc2c(=O)cc(-c3ccccc3C(=O)[O-])oc2c1OCC +",[C][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][S][=C][Ring2][Ring1][Ring2][O][C][C],2.6209,0.674635091129,2.64755340937936 +175499,"O=C(NC1=N[C@H]2CCCC[C@@H]2S1)c1cccc(NC(=O)C2CC2)c1 +",[O][=C][Branch1][#C][N][C][=N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N],3.1789,0.8726159411,3.11944417340119 +44898,"CCOC(=O)c1cccc(NC(=O)Cc2ccccc2F)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P],3.1836,0.850403818847,1.65156057803043 +79606,"C[NH+]1CCC[C@H](CNc2cc[nH+]c3ccsc23)C1 +",[C][NH1+1][C][C][C][C@H1][Branch1][S][C][N][C][=C][C][=NH1+1][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][P],1.052,0.863517404078,5.62238912265746 +137277,"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1C +",[C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],3.73034,0.86378447604,1.82452854109696 +65380,"FC(F)c1nnc2ccc(Nc3ccc(NCC4CCCC4)cc3)nn12 +",[F][C][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][=N][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],4.4076,0.654061294868,2.54820782954463 +139162,"CN1C(=O)C(=O)N(CN2CCc3sccc3[C@H]2c2ccccc2)C1=O +",[C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O],2.0737,0.62740692691,2.94421562887282 +142784,"CC1(C)C([NH3+])C(C)(C)C1NS(=O)(=O)c1cccc(Cl)c1 +",[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.6634,0.896883952155,3.13803828059854 +155614,"COc1cccc(CC(=O)N2[C@H]3CC[C@@H]2CC(O)(c2ccco2)C3)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][=C][Ring2][Ring1][#Branch1],2.8719,0.921607098207,4.1991118076272 +34201,"C[NH2+][C@H]1c2cc(OC)ccc2C[C@@H]1n1cc(C)cn1 +",[C][NH2+1][C@H1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C@@H1][Ring1][O][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1],1.23182,0.910426073416,4.00840145005943 +197013,"CC[C@H]1CC[C@@](C#N)([C@](C)(O)c2ccc(Cl)cc2)C1 +",[C][C][C@H1][C][C][C@@][Branch1][Ring1][C][#N][Branch2][Ring1][Ring1][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P],4.26758,0.860157524179,3.90706396110288 +166226,"C#CCNCC(=O)N[C@H](C)Cc1ccccc1Cl +",[C][#C][C][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1.61,0.610783192519,2.73203265075743 +227012,"CC[C@@H](C)CN(CC)C(=O)Nc1c(Br)cccc1C(=O)[O-] +",[C][C][C@@H1][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],2.7125,0.847918339578,3.25028597706581 +123469,"Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(C)o3)CC2)no1 +",[C][C][=C][C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1],2.24204,0.81173415439,2.41019291982698 +147970,"C[C@@H]1CC(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)C[C@@H](C)O1 +",[C][C@@H1][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch1],2.84928,0.92692371854,3.5513864221024 +171029,"C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1 +",[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][C][C][C][O][Ring1][Branch1],3.5312,0.731333381641,3.17078744833208 +83075,"CCc1ccsc1C(=O)c1ccc2c(c1)C(=O)NCC2 +",[C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2],2.8274,0.875449144325,2.47520486421735 +84233,"[NH3+]CC1([C@H](O)c2cc(Br)c3c(c2)OCCO3)CCC1 +",[NH3+1][C][C][Branch2][Ring1][Branch2][C@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][Ring1][P],1.6659,0.893751463106,3.84990121618553 +169733,"C[C@H](OC(=O)[C@H]1C[C@H]1C)c1ccc(Cl)s1 +",[C][C@H1][Branch1][N][O][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.6617,0.73856056571,3.4818950298734 +94334,"CCOC(OCC)C(=O)c1cc(C)cnc1N +",[C][C][O][C][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][N],1.55402,0.606448504303,2.77094183267668 +228240,"C[C@@H](Cc1cccs1)NC(=O)NC1CC[NH+](C2CC2)CC1 +",[C][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2],1.188,0.760893359591,4.10212361442845 +12407,"Cc1ccsc1CN(C)C(=O)c1ccc([S@@](=O)C(C)C)cc1 +",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S@@][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][O],3.84472,0.806015808026,2.97277412041381 +176147,"Cc1cccc([C@H]2CCCN2C(=O)NCCc2ncnn2C)c1C +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][C],2.52114,0.936990315883,2.90143745861978 +241176,"O=C([O-])c1ccnc(Sc2ccc3nnnn3n2)c1 +",[O][=C][Branch1][C][O-1][C][=C][C][=N][C][Branch1][#C][S][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][=C][Ring1][S],-0.571,0.649285486277,3.32239327918885 +15995,"COc1ccc(C(=O)C2=C([O-])C(=O)N(C)[C@H]2c2ccc(Cl)cc2Cl)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch2][O][C],3.021,0.686531299188,3.08470838886137 +108630,"CCNC(=O)N1CCc2ccc(NC(=O)C(=O)N3C[C@@H](C)C[C@@H](C)C3)cc21 +",[C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1],2.2216,0.78332134867,3.19787723760371 +143599,"O=C(CCn1c(=O)oc2ccccc21)NCc1nc(-c2cccs2)no1 +",[O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2],2.4125,0.559062235642,2.38936876071872 +60879,"CCOC(=O)c1ccc(CNc2cc(Br)ccc2OC)o1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][S],3.8395,0.773982191982,2.06051011326137 +152245,"C[C@H]1CCC[C@@H](N2C(=O)[C@H]3CCCN3C(=O)[C@H]2C)[C@@H]1C +",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Ring1][O][C][C@@H1][Ring2][Ring1][C][C],2.0328,0.739687329637,3.80201808613243 +174767,"Cc1ccc(C)c([C@H](O)[C@@H]2CCOC3(CCSCC3)C2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][C][C][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring2],4.02924,0.862160147933,4.13662304404029 +72283,"O=C(CSc1ccc(C(F)(F)F)cn1)NC[C@H]1COc2ccccc2O1 +",[O][=C][Branch2][Ring1][Branch1][C][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],3.1487,0.791902014205,2.81179617784664 +209422,"COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CNC(=O)C1CCOCC1)CC2 +",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][O],2.7822,0.737099888253,2.92261351609479 +66617,"Cc1cccnc1NC(=O)Cc1csc(Cc2ccc(F)cc2)n1 +",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=N],3.75762,0.74619068291,2.15338665014387 +171920,"CCOc1cc2c(cc1/C=C1\C(=O)N(C)c3ccccc31)O[C@@H](C)C2 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][/C][=C][\C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring2],3.9257,0.771272026646,2.87192700482081 +10897,"COCCCNC(=O)N(C)Cc1ccc(OC)c(O)c1 +",[C][O][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2],1.5787,0.751557294472,2.04176111007675 +221640,"Cn1cc(S(=O)(=O)N2CC[C@H](c3cccc(F)c3)C2)cn1 +",[C][N][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][N][C][=N][Ring2][Ring1][Ring2],1.7374,0.874182792665,2.70591383607121 +162587,"COc1cccc(NC(=O)CN(C)C(=O)c2ccc3nccn3c2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][=C][Ring2][Ring1][#Branch1],2.0536,0.775977803452,2.21147658828932 +62704,"O=C(COc1ccc2ccc(=O)oc2c1)N[C@@H]1COc2ccccc2C1 +",[O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][N][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],2.2917,0.731232751569,2.72286940248828 +212544,"COc1ccc(N[C@H](C)CC(C)C)c([N+](=O)[O-])c1 +",[C][O][C][=C][C][=C][Branch1][N][N][C@H1][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][S],3.4499,0.608593054984,2.4726704199882 +152874,"CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nccn2-c2cc(C)cc(C)c2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch2],3.77144,0.515048420045,2.8434620095346 +90025,"CCCc1c(Cl)ncnc1S[C@H](C)CCO +",[C][C][C][C][=C][Branch1][C][Cl][N][=C][N][=C][Ring1][#Branch1][S][C@H1][Branch1][C][C][C][C][O],2.9455,0.625258013496,3.23635119661734 +23851,"C[C@H](NC(=O)NC[C@@H](C)Nc1ccccc1)c1ccc(-n2cccn2)cc1 +",[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],3.7331,0.581727333044,2.89697787665696 +231091,"O=C(NC[C@@H](O)CN1CCOCC1)Nc1cccnc1Br +",[O][=C][Branch1][S][N][C][C@@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Br],0.6587,0.68486102117,2.84750053750538 +88856,"Cc1c(C(=O)N[C@@H](CO)c2ccco2)cnn1Cc1ccccc1 +",[C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=N][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.29622,0.729815414682,2.71946898527727 +227912,"CCOc1ccc(CN(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],3.6574,0.629995032707,1.83489273510368 +35965,"COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3 +",[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch2][C@H1][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][O][C][O][Ring1][O],2.8732,0.749434803431,3.41607774350527 +64402,"COc1ccc(S(=O)(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],1.2267,0.602052564978,1.88496217461939 +210518,"CNC(=O)[C@@H]1CN(CCc2c[nH]c3ccccc23)CCN1C(=O)c1cccc(C(F)(F)F)c1 +",[C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][N][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],3.3018,0.605942890776,2.86874113864999 +57425,"O=C(Cn1ccc(C(=O)[O-])n1)NC1=NCCS1 +",[O][=C][Branch1][S][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][Branch2][N][C][=N][C][C][S][Ring1][Branch1],-1.5344,0.745736425068,3.21622812030209 +233651,"Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc(Br)c1 +",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][/N][=C][/C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],4.39149,0.520514584714,2.3609761044395 +145699,"Cc1ccc(NCc2noc(C3CC3)n2)cc1C(=O)N(C)C +",[C][C][=C][C][=C][Branch1][P][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C],2.56932,0.916520680863,2.34296244924224 +176113,"COc1ccc(C2=COC3(CCN(C(=O)c4cccs4)CC3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][O][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],4.1929,0.795849738028,3.01453555051012 +69831,"Cn1cnnc1CCNC(=O)c1cc2c(F)cccc2[nH]1 +",[C][N][C][=N][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],1.408,0.769415344272,2.41841746658602 +189863,"C[C@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 +",[C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.0793,0.80110923394,2.3331374075906 +186883,"C[C@@H](C#N)CNC(=O)C(=O)Nc1cc(F)ccc1Br +",[C][C@@H1][Branch1][Ring1][C][#N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br],1.80258,0.836195737463,2.76244703706831 +203246,"Cc1ccccc1-c1cc2c(N3CCC(O)CC3)nccn2n1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][C][=C][N][Ring1][=N][N][=Ring1][S],2.66582,0.787568607445,2.40812369949507 +237146,"C[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)NC3=O)C[C@H](c2ccccc2)O1 +",[C][C@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch2],2.1724,0.845245639612,3.0047695219861 +23978,"C[C@H]1CN(c2ccc(CNC(=O)CCOc3ccccc3)c[nH+]2)CCO1 +",[C][C@H1][C][N][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][Ring2][Ring1][Ring1][C][C][O][Ring2][Ring1][=Branch2],1.8111,0.827483334965,3.42671677090934 +233373,"CSc1nccc(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1 +",[C][S][C][=N][C][=C][C][Branch2][Ring2][C][N][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=Branch2],3.0027,0.591204917048,3.15166681269896 +72287,"O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)NCc1cccnc1 +",[O][=C][Branch1][C][O-1][C@H1][C@@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],-0.114,0.798417017768,4.49138709335518 +213899,"c1cc2c(-c3cnn(-c4nnn[n-]4)c3)cc(NC3CCCC3)nc2[nH]1 +",[C][=C][C][=C][Branch1][P][C][C][=N][N][Branch1][Branch2][C][=N][N][=N][N-1][Ring1][Branch1][C][=Ring1][#Branch2][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][=C][Ring2][Ring1][=Branch1][NH1][Ring2][Ring1][=Branch2],1.9123,0.589628850256,3.6435053900228 +74879,"CC(C)Cc1cc(C(=O)N2CCC[C@H](c3ncncc3-c3ccncc3)C2)no1 +",[C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][=Branch2],3.7449,0.639469357578,3.1529493111219 +162440,"CCOC(=O)c1cnc2ccc(-c3ccccc3)nn2c1=O +",[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C][Ring1][S][=O],1.9332,0.694273914891,2.10685962092302 +176961,"O[C@@H](Cn1ccc2ccccc21)C[NH+]1CCCC1 +",[O][C@@H1][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1],0.6809,0.829371066722,4.1208694403075 +206729,"COc1cccc(CN(Cc2cc(=O)n3ccsc3[nH+]2)C[C@H]2CCCO2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][Branch2][Ring1][C][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=NH1+1][Ring1][#Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],2.3649,0.626056890831,3.7341289353864 +154098,"CCN1CC(=O)Nc2cc(C(=O)N3CCC[C@H]3c3cccc(F)c3)ccc21 +",[C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=Branch2],3.5814,0.879938056799,2.84599786392621 +20444,"COCCNC(=O)[C@@H](C)S(=O)(=O)c1ccccn1 +",[C][O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],0.0064,0.758195122199,2.80816213898349 +143425,"O=C1C[C@]2(CCN(C(=O)c3ccccc3OC(F)(F)C(F)F)C2)C(=O)N1 +",[O][=C][C][C@][Branch2][Ring2][Ring2][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2],1.8021,0.648828818248,3.6963034536209 +201672,"COC(=O)c1ccc(S(=O)(=O)NC[C@H](C)[NH+]2CCCC[C@H]2C)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2],0.5973,0.746571883009,4.06823544932524 +104978,"CC[C@@H]1CCc2c(sc(=O)n2CN2CC[NH+](C)C[C@@H]2c2ccccc2)C1 +",[C][C][C@@H1][C][C][C][=C][Branch2][Ring1][=N][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][N][C][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],1.9538,0.894053073863,4.51167193899468 +105494,"C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)CCc1ccc(C#N)cc1 +",[C][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],3.44788,0.781258419027,3.0619636089323 +228503,"C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1 +",[C][=C][C][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P],3.6429,0.459179750748,1.78651417595824 +90445,"O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C\c1ccc(Cl)cc1 +",[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][N][/N][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.7463,0.621576645247,2.62709686807533 +30232,"C[C@@H]([NH2+]C[C@]1(C)CCCO1)C(=O)NC1CC1 +",[C][C@@H1][Branch1][=N][NH2+1][C][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],-0.214,0.705055186606,4.41400168118395 +40420,"O=C(c1ccn(-c2ccccc2)n1)N1CCc2ccc(O)cc2C1 +",[O][=C][Branch2][Ring1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O],2.7764,0.785379047733,2.162434782012 +74511,"CCC1(CNC(=O)C(=O)Nc2ccc(-c3nc(C)cs3)cc2)CCC1 +",[C][C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][N][C][C][C][Ring2][Ring1][#Branch1],3.75352,0.777311070899,2.40198618123159 +160519,"COc1ccccc1N1CCN(C(=O)COCC(=O)[O-])CC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][C][=Branch1][C][=O][O-1][C][C][Ring1][=C],-0.8897,0.710679354768,2.35240152095847 +158525,"C[NH+]1CCC([NH2+]CC(c2ccccc2)c2ccccc2)CC1 +",[C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][NH2+1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.059,0.834405241993,3.76692099032285 +100244,"CCCCC[C@@]1(Br)C(=O)c2ccccc2N=C1O +",[C][C][C][C][C][C@@][Branch1][C][Br][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][O],4.1849,0.643299888155,3.37471849691127 +148533,"O=C(Cc1ccon1)N1CC[C@H](OCCCc2ccccc2)C1 +",[O][=C][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][N][C][C][C@H1][Branch1][=N][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C],2.4674,0.736289676619,2.78987451810134 +3678,"COc1ccc(CCC(=O)NCC2(O)CCSCC2)cc1F +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][S][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][F],2.1412,0.843411919807,2.4991930842339 +222426,"Cc1ncsc1C(=O)NNC(=O)NC[C@H]1CCC(C)(C)c2ccccc21 +",[C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],3.25072,0.71170278116,3.19123097977185 +46634,"CC(C)NC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccccc2)cc1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],3.8129,0.597171928756,2.00861313915725 +167938,"CCC(=O)N[C@@H]1CCC[NH+](Cc2cc(OC)c(OC)cc2SC)C1 +",[C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][S][C][C][Ring2][Ring1][Ring1],1.4992,0.736732464693,4.20411688342964 +109041,"Nn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1Br +",[N][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][N][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],3.0604,0.25314348968,2.23361644766798 +205412,"Cc1oc2c(CN3CC[NH+](C)CC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1 +",[C][C][O][C][=C][Branch1][=N][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][O][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.45772,0.709606744371,3.29369537328973 +238339,"C[C@H](CCc1cccc(F)c1)C(=O)Nc1cccn(C)c1=O +",[C][C@H1][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O],2.7318,0.918387793214,2.56153033731167 +82392,"CC(C)[C@H](C(=O)N1CC[C@H](C)[C@@H](O)C1)N1CCCC1=O +",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1][=O],0.8627,0.848050208965,3.54633475774298 +41005,"COc1ccccc1NC(=O)[C@@H]1CCCN(c2cnc3ccccc3n2)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][S],3.4935,0.75224450475,2.4692477279862 +216692,"Cc1ccc(C)c(NC(=O)[C@@H](C)[NH+]2CCC(C(=O)N(C)C)CC2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][=C][Ring2][Ring1][#Branch1],1.01354,0.876805289662,3.76532214709873 +218619,"NC(=O)c1ccc(NC(=O)c2cccnc2OCC(F)F)cc1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2],2.0767,0.855069947358,2.12026861912768 +81216,"CC/[NH+]=C(\NCc1ccc(O)c(F)c1)NCc1ccnn1C +",[C][C][/NH1+1][=C][Branch1][P][\N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][=C][C][=N][N][Ring1][Branch1][C],-0.3993,0.464545294988,3.32781169465574 +144455,"O=C1CC[C@H](COC(=O)[C@H]2CCCc3ccccc32)N1 +",[O][=C][C][C][C@H1][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Ring2][Ring1][Ring1],1.9283,0.861125916966,3.17147440272211 +165904,"Cc1ccc(NC(=S)NNC(=O)c2ccc(-n3ccnn3)cc2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2],2.51554,0.487284773145,2.26925859549277 +119873,"CCc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1],3.3071,0.837472314155,1.85268175503897 +934,"CC(C)C(=O)Nc1cccc(NC(=O)C(=O)NCC[C@H]2C[C@H]3CC[C@@H]2C3)c1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1],3.1621,0.661971076006,3.88515606770154 +2100,"Cc1occc1C(=O)NC1CCN(C(=O)C(=O)Nc2ccc(F)cc2F)CC1 +",[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring1],2.22572,0.78730257203,2.33809097661533 +36040,"COc1ncccc1CNC(=O)N(C)[C@@H]1CCN(c2ccccc2)C1=O +",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],2.0371,0.895801215451,2.83275626100672 +107152,"C[C@@H](CC(=O)NNC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(C(F)(F)F)cc1 +",[C][C@@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],3.0637,0.707899294661,2.59493308119798 +158340,"COc1ccc(O)c([C@@H](C)NC(=O)C2(C#N)CCC2)c1 +",[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C],2.27188,0.883753763213,2.85472655861849 +126983,"O=S(=O)(NCc1ccccc1)NCC1(CO)CCOCC1 +",[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2],0.3997,0.694416181507,2.54083131273986 +194070,"CO[C@H]1CCCC[C@@H]1NC(=O)NNC(=O)c1ccccc1Cl +",[C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.2416,0.747425277459,2.83806023096733 +243993,"COc1ccc2c(ccn2CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Ring1][N][=C][Ring2][Ring1][=Branch2],2.2638,0.505382146669,2.32858490289696 +214430,"Nc1ccc2c(c1)CN(C(=O)C[C@@H]1C[C@H]3CC[C@@H]1C3)CC2 +",[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][P],2.9798,0.840248630581,3.97898083122699 +58738,"C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@@]132 +",[C][C@H1][C][C][C][C@][Branch1][C][C][C][C@H1][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C@H1][Ring2][Ring1][Ring2][C@@H1][O][C@@][Ring2][Ring1][=C][Ring1][Ring1][Ring2][Ring1][#Branch2],3.9874,0.502517951254,4.68592445746134 +44303,"C=COCC[NH2+]CCc1ccccn1 +",[C][=C][O][C][C][NH2+1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],0.3476,0.512282962007,3.76240891589852 +142770,"CC(C)CCNC(=O)[C@H](C)[S@@](=O)Cc1ccccc1F +",[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S@@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.6252,0.838380454921,3.07980163525969 +197438,"CCN(CC(F)(F)F)[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1 +",[C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C@@H1][C][C][C][C@][Branch1][C][NH3+1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2],-0.4562,0.7788770381,4.56633585396709 +40867,"O=C(CCSc1ccccc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 +",[O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][Ring1][=N][Ring1][#Branch2][C][Ring2][Ring1][Ring1],4.6365,0.525077974227,2.97705581564324 +130365,"O=C(NCCC(=O)N1CCN(C[C@H]2CCCO2)CC1)c1ccc(Br)cc1 +",[O][=C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],1.8922,0.762761625833,2.49662548345994 +86678,"COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)Cc3cc(C)ccc3C)nc12 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][S][C][Branch2][Ring1][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][C][Ring2][Ring1][=C][=Ring2][Ring1][Branch2],5.10124,0.378598903914,2.43117628170278 +216624,"Cc1cscc1[C@H]([NH3+])CCC(F)(F)F +",[C][C][=C][S][C][=C][Ring1][Branch1][C@H1][Branch1][C][NH3+1][C][C][C][Branch1][C][F][Branch1][C][F][F],2.68202,0.813815590083,4.21087014309798 +232506,"[NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12 +",[NH3+1][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][S][C@@H1][Ring1][N][Ring1][=Branch2],-2.8542,0.48278959904,5.3910173114888 +127280,"CC[C@@H]1CCC[C@@H](N2CCC(=O)N3CCC[C@@H]3C2=O)C1 +",[C][C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][O][=O][C][Ring2][Ring1][C],2.1785,0.778995835372,3.36673246354594 +64026,"O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(O)=N2)c1c(F)cccc1F +",[O][=C][Branch2][Ring1][=C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][Ring1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],3.4233,0.831248442503,3.02216911372904 +170225,"C[C@H]1CCc2c(sc(NC(=O)c3cccc(CC#N)c3)c2C#N)C1 +",[C][C@H1][C][C][C][=C][Branch2][Ring1][=N][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][=C][Ring1][P][C][#N][C][Ring2][Ring1][#Branch1],4.06296,0.884769928696,2.83561935907227 +11533,"c1cc(C[NH2+][C@@H](c2cccs2)C2CCCC2)cc(Cn2ccnc2)c1 +",[C][=C][C][Branch2][Ring1][Ring2][C][NH2+1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],3.9878,0.661424248454,3.60368661478831 +41755,"Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1cccc(OC[C@H]2CCCO2)c1 +",[C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][C][=Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=N],5.25802,0.492330895947,2.76275110094071 +134038,"CC(C)Oc1ccc([C@H](C)NC(=O)N2CCCN(c3nccs3)CC2)cc1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1],3.9132,0.815579312111,2.69924122056957 +174841,"CCc1ccc2oc(C(=O)NC[C@@H](c3ccccc3Cl)[NH+](C)C)cc(=O)c2c1 +",[C][C][C][=C][C][=C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1+1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],2.6244,0.667268228014,3.45958931380687 +42501,"O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1ccc(Cl)cc1 +",[O][=C][Branch1][P][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.162,0.579262429038,1.90492243609704 +118007,"COc1ccc([C@H](C[NH3+])S(=O)(=O)c2ccc(C)cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][Ring1][C][NH3+1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],1.76052,0.921508733813,2.83931380010484 +111609,"COc1cccc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][=C][=O][=C][Ring2][Ring1][#Branch2],3.6392,0.451736353644,2.6060744777296 +16695,"C[C@H]1SCCC[C@]1(C[NH3+])N1CC[C@H]([NH+]2CCCC2)C1 +",[C][C@H1][S][C][C][C][C@][Ring1][=Branch1][Branch1][Ring1][C][NH3+1][N][C][C][C@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],-0.3644,0.769561090577,6.10066431613246 +51787,"C[C@@H]1CN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C[C@@H](C)O1 +",[C][C@@H1][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch1],2.6444,0.848852149553,2.99500911013628 +171067,"Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)c1cccc(OCc2ccccn2)c1 +",[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C],5.11502,0.437251382915,2.61593446682945 +50529,"CCS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],2.7493,0.734296254361,2.60752784234677 +34290,"O=C1OC(/C=C/c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccc(F)cc1 +",[O][=C][O][C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][/C][Ring1][S][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.7435,0.357273631638,2.4883431104995 +153979,"CC(C)CC[C@H](C)NC(=O)OCCO +",[C][C][Branch1][C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][O],1.5296,0.69440531392,2.61378739881524 +58854,"CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1OCc1ccccc1)N2 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C][=C][C][C@H1][Ring1][Branch1][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2],6.0505,0.499753275055,3.22044813791787 +170210,"CSc1ccc(C(=O)[C@@H](C#N)c2nc(C)cc(C)n2)cn1 +",[C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1],2.70042,0.634683327846,3.20450133326134 +79840,"CC(C)c1ccc([C@H]2C[C@@H]2C(=O)NNC(=O)CCc2ccccc2O)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Branch2],3.3993,0.672165656531,2.91051510804905 +112681,"Cc1c(C(=O)Nc2cc(Cl)ccc2Sc2nccn2C)cnn1-c1ccccc1 +",[C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=N][N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.97112,0.471043408167,2.34542618194754 +18855,"COc1cccc(N2C(=O)C(=O)NCC2(C)C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Ring1][Branch2][Branch1][C][C][C][=C][Ring1][S],0.9366,0.803957605043,2.55415388753038 +47687,"O=C(NCc1ccc(OCC(F)(F)F)nc1)C(=O)Nc1cc(F)cc(F)c1 +",[O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],2.5558,0.607364434101,2.37304342545548 +121888,"CS[C@H]1CCC[C@@H]1Nc1ccc(-c2nc(C)c(C)c(=O)[nH]2)cn1 +",[C][S][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][=Branch2][C][=N][Ring1][#C],3.14474,0.888722426839,3.63565653986378 +8322,"c1ccc(NCc2n[nH]c(-c3cccnc3)n2)cc1 +",[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring1],2.4788,0.746593679899,2.20749752652047 +5307,"COc1cccc(C(=O)N2CCN(C(=O)[C@H](C)n3nc(C)cc3C)CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][P][=C][Ring2][Ring1][=Branch2],2.05414,0.829911230489,2.58435518660353 +141713,"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3ccncc3Cl)C2)c1 +",[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Branch2][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C][Ring1][#C][C][=Ring2][Ring1][Ring2],2.5855,0.779135508667,2.90793090514584 +65343,"C[C@H](CN(C)CN1C(=O)C[C@H](Cc2cnn(C)c2)C1=O)c1ccccc1 +",[C][C@H1][Branch2][Ring1][#C][C][N][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.0307,0.717539811435,3.42551476733683 +96756,"Cc1ccc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)c(O)c1 +",[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1],2.99912,0.826562302438,2.18901945557373 +93554,"CCNC(=O)C[NH+]1CCCN(C(=O)/C=C/c2ccc(Br)cc2)CC1 +",[C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],0.7156,0.734827791934,3.82072637264693 +58810,"CC[C@H]1CCCC[NH+]1[C@@H]1CCC[C@H]([NH2+]C)C1 +",[C][C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C@@H1][C][C][C][C@H1][Branch1][Ring1][NH2+1][C][C][Ring1][Branch2],0.3382,0.708104920495,6.18971363185372 +25674,"CCC[NH2+]CC/C=C/c1cnccc1C +",[C][C][C][NH2+1][C][C][/C][=C][/C][=C][N][=C][C][=C][Ring1][=Branch1][C],1.76672,0.709826949632,3.84218106155884 +131377,"CC[C@H](C(=O)Nc1cc(C)on1)[NH+]1CCC(c2nc3ccccc3o2)CC1 +",[C][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][NH1+1][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C],2.30382,0.721940663095,3.98445270139643 +33511,"NC(=O)c1ccc(NC(=O)c2nn3ccccc3c2Cl)cc1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl][C][=C][Ring2][Ring1][Ring1],2.3389,0.778098763103,2.11723799738527 +225260,"Cc1ccc(F)cc1[C@@H](O)[C@@H]1C[NH+]2CCN1CC2 +",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1],-0.24978,0.784272785772,5.30905709064546 +149838,"Cc1ccc(C(=O)N(C)CC(C)(C)O)cc1Br +",[C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][#C][Br],2.60042,0.929335252404,2.30427637205035 +67904,"COCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21 +",[C][O][C][C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],3.3597,0.602917343665,2.14688876612234 +230232,"O=C(Nc1ccccc1F)C(=Cc1csc(-c2ccsc2)n1)C(=O)Nc1ccccc1F +",[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch2][Ring1][C][=C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],5.8106,0.210008660215,2.5841272942354 +70930,"Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(C(C)C)CC1 +",[C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2],3.13942,0.82844650333,2.18812147029036 +202282,"Fc1cc(NCc2ccn(-c3ccccc3)n2)ccc1OC(F)F +",[F][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][F][F],4.2249,0.704482492255,2.19399802138132 +187318,"CCOC(=O)c1ccc(CSc2nnnn2-c2c(C)cccc2C)o1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][O][Ring2][Ring1][Ring2],3.34114,0.484362306653,2.39999294798596 +196433,"CC[NH2+][C@H]1CCC[C@@H]1CCS(=O)(=O)C(C)(C)C +",[C][C][NH2+1][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],1.3418,0.821660960034,4.56178216529855 +214335,"Cc1nc(NC2CCCC2)cc(CC2CCN(C(=O)Cc3ccccc3)CC2)[nH+]1 +",[C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=C][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=NH1+1][Ring2][Ring1][N],3.58242,0.795857903465,3.00976845093299 +105452,"Cc1c(N[C@@H]2CC[C@@H]([NH3+])C2)cccc1C(=O)[O-] +",[C][C][=C][Branch1][N][N][C@@H1][C][C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][C][=Branch1][C][=O][O-1],-0.06658,0.791306741404,4.12485836824454 +28735,"Nc1cc(Br)ccc1C(=O)NC1C2CC3CC(C2)CC1C3 +",[N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1],3.5858,0.782243624453,3.5322182418205 +157489,"C[C@H](Cc1ccc(F)cc1)[NH2+]C[C@](C)(O)C[NH+](C)C +",[C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH2+1][C][C@][Branch1][C][C][Branch1][C][O][C][NH1+1][Branch1][C][C][C],-0.7844,0.62486798302,4.77838606544405 +242937,"Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1 +",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.11382,0.915145152597,2.74584794204569 +249295,"CCCN(CC(=O)NC)[C@H]1CCC[NH+](Cc2ccccc2)C1 +",[C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],0.6919,0.791332681013,4.08202091866673 +18642,"COc1ccc(C[NH2+]C(C)(C)C)cc1OCc1nccs1 +",[C][O][C][=C][C][=C][Branch1][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][O][C][C][=N][C][=C][S][Ring1][Branch1],2.5926,0.889811372822,3.08149264259645 +3723,"CN1C(=O)[C@H](Cc2ccccc2)Sc2ccc(N)cc21 +",[C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1],2.9486,0.854483267345,2.63047635618934 +77229,"CCC(CC)Nc1cc(C)c(N)c(C(=O)[O-])c1 +",[C][C][C][Branch1][Ring1][C][C][N][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O],1.54122,0.76582327561,2.87822350491748 +179261,"CCC[NH2+][C@@H](CC)CC[C@H]1CCOC2(CCSCC2)C1 +",[C][C][C][NH2+1][C@@H1][Branch1][Ring1][C][C][C][C][C@H1][C][C][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][O],3.211,0.76919880735,5.29220479459638 +173480,"COc1ccccc1C1=C[C@@H](C(=O)N2CCN(c3c(C)n(C)c(=O)n(C)c3=O)CC2)N=N1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][C][Ring1][P][N][=N][Ring2][Ring1][Branch2],0.92512,0.717258599797,3.50291027571806 +42946,"COC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S],2.8499,0.632347171429,1.89642266352331 +224666,"CCCOC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 +",[C][C][C][O][C][C@H1][O][C@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][Ring1][S],1.8095,0.743454585924,4.04897903873525 +120829,"CN1C[C@@H](c2nc(Cc3ccccc3Cl)no2)CC1=O +",[C][N][C][C@@H1][Branch2][Ring1][Ring2][C][=N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][=N][C][C][Ring2][Ring1][C][=O],2.2595,0.872071528737,2.8609127934363 +112474,"Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(C(C)C)c4ccccc34)C2=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][=Branch1][=C][\C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][=C][Ring2][Ring1][=C],5.20562,0.540173365539,2.36069786805863 +82418,"O=S(=O)(CC#Cc1ccccc1)c1ccc2ccccc2c1 +",[O][=S][=Branch1][C][=O][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],3.6652,0.658891163995,2.15757503987906 +207460,"N#Cc1ccccc1OCC(=O)N[C@H](c1ccccc1)c1cccc(F)c1 +",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.98198,0.697930079471,2.41367400317158 +147186,"Cc1cnc([C@H](C)NC(=O)NCCc2nc(C(C)C)no2)s1 +",[C][C][=C][N][=C][Branch2][Ring1][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][S][Ring2][Ring1][Branch1],2.56082,0.850168962584,3.13671091738733 +138263,"COc1ccc(CNC(=O)Nc2ccc(F)cc2OCC(F)F)cn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][F][C][=N][Ring2][Ring1][#Branch1],3.1949,0.788241803821,2.29418596145137 +190008,"CCCOc1nc2ccccc2cc1/C=C/C(=O)N(C)Cc1ncnn1C +",[C][C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][/C][=C][/C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C],2.8239,0.598058378724,2.68999469310675 +228601,"C[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)Nc1ccc(COc3ccccc3)cc1)C2 +",[C][NH1+1][C@H1][C][C][C@@H1][Ring1][Branch1][C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][=Branch2],3.0499,0.81680344148,4.64912904886546 +210058,"Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]4C2=O)no1 +",[C][C][=C][C][Branch2][Ring2][Branch2][N][C][C@@][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O][=N][O][Ring2][Ring1][N],0.10792,0.546957750948,5.04112072475944 +219802,"CCOc1ncccc1NC(=O)Cn1ccc(=O)n(C)c1=O +",[C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O],-0.0206,0.861734215053,2.32859422730025 +5716,"COC(=O)c1c(C)[nH]c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1C +",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][=C][Ring2][Ring1][=Branch1][C],2.20394,0.545942733582,2.30927788491494 +144098,"CSc1ccc(-c2noc(CN3C(=O)COc4cc(Cl)ccc43)n2)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],4.0375,0.606470231025,2.39913841254058 +99758,"CCCNC(=O)c1cccc(C(=O)N[C@H](C)c2nc(C)cs2)c1 +",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][P],3.08232,0.843906716287,2.48106303620088 +49452,"Cc1cnn(-c2ccc(S(N)(=O)=O)cc2NC(=O)N(C)Cc2ccsc2)c1 +",[C][C][C][=N][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Ring2][Ring1][#Branch2],2.55352,0.678110294497,2.57671673106879 +3310,"CC[C@H]1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)C1 +",[C][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][O][C][C][Ring2][Ring1][Ring2],3.81284,0.836569676831,2.83506861172894 +196088,"COc1ccc(C)cc1[C@H](C)N[C@H](C)C(=O)NCc1ccc(C)cc1 +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.66754,0.786726693728,2.61688200358112 +21945,"CCCNC(=O)C1CCN(C(=O)NC(C2CC2)C2CC2)CC1 +",[C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][Ring1][S],2.1228,0.792414463507,2.3231851478551 +65078,"COc1ccccc1CC(=O)N1CCC[C@H]1c1ncc2c(n1)CCN(C(C)=O)C2 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#Branch2],2.296,0.796755991276,2.98447105082798 +71635,"Cc1csc([C@@H](C)[NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)n1 +",[C][C][=C][S][C][Branch2][Ring1][#C][C@@H1][Branch1][C][C][NH2+1][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring1][=C][=N][Ring2][Ring1][#Branch1],3.91282,0.5171245613,3.63156551291843 +200787,"CC(=O)Nc1cccc(NC(=O)[C@@H](C)SCc2cccc3ccccc23)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],5.0586,0.60468032078,2.39898287891123 +83850,"COc1ccc2cc(CCNS(C)(=O)=O)c(=O)[nH]c2c1 +",[C][O][C][=C][C][=C][C][=C][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][NH1][C][Ring1][=C][=C][Ring2][Ring1][C],0.6284,0.862298577756,2.16448083035647 +200353,"O=C1NC(=O)C2(CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)N1 +",[O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][N][Ring2][Ring1][Branch2],0.0815,0.773198044081,2.94343315324985 +150046,"COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)NC(=O)c2ccco2)cc1OC +",[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][O][C],2.60092,0.789920606812,2.83929965580356 +69803,"C[C@@H](c1ccc(Cl)c(Cl)c1)[NH+]1CCC(O)(C(F)(F)F)CC1 +",[C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][NH1+1][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O],3.0265,0.838593913857,4.26639339464823 +172122,"C[C@H](CC(=O)N1CCCCCC1)[NH2+]CC1(CS(C)(=O)=O)CC1 +",[C][C@H1][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][NH2+1][C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][Branch2],0.5558,0.755054771333,3.83617412041381 +170817,"Cc1ccc(NC(=O)CCC(=O)c2cccs2)c(F)c1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring1],3.79722,0.825911916485,1.90772953165517 +126161,"COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][C@@H1][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch2][=O][=C][Ring2][Ring1][#C],4.95282,0.38983168535,2.68812969324056 +118965,"Cc1nscc1C(=O)N1CCN(C(=O)c2ccco2)CC1 +",[C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N],1.64272,0.852930246278,2.45745669735525 +129235,"C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)CC(N)=O +",[C][C@H1][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][=N][N][Branch1][C][C][C][C][Branch1][C][N][=O],-0.103,0.813089182148,4.48009913503235 +212227,"O=C(Cc1csc(-c2ccoc2)n1)N1CCSC2(CCCCC2)C1 +",[O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][S][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O],4.2239,0.787122375156,3.53994822593863 +7738,"O=C(N[C@H](Nc1ccccc1)c1ccccc1)c1ccccc1 +",[O][=C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2273,0.664863121541,2.20805506108776 +156934,"Cc1nc(C(C)C)sc1C(=O)NCc1ccc(C)n1C +",[C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C],3.15184,0.927368125572,2.54120810308375 +193509,"O=S(=O)(NC[C@H](O)C1CCCCC1)c1ccc(F)c(Cl)c1 +",[O][=S][=Branch1][C][=O][Branch1][#C][N][C][C@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],2.6986,0.865227391845,2.63433581601996 +52205,"CCc1cc2c(C)cc(=O)oc2cc1OCCBr +",[C][C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][=C][Ring1][N][O][C][C][Br],3.43752,0.627883876247,2.40356865676114 +165413,"c1ccn(Nc2cncc3nnnn23)c1 +",[C][C][=C][N][Branch1][#C][N][C][=C][N][=C][C][=N][N][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=Ring1][#C],0.196,0.656655041038,3.34450234957315 +129872,"COc1cccc(NC(=O)[C@@H]2COC3(CCCCC3)N2C(=O)c2ccc(C(F)(F)F)cc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@@H1][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][#C],4.8541,0.674564752374,3.35104718723684 +36009,"Cc1cccc(CN(C)c2ncc(N)cc2C#N)n1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][#N][=N][Ring2][Ring1][C],1.8753,0.908738687518,2.58482804366965 +134010,"CO[C@H]1CCC[C@H](OC(=O)Cc2csc(Cc3ccccc3)n2)C1 +",[C][O][C@H1][C][C][C][C@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][Ring2][Ring1][=Branch1],3.7772,0.725504066891,3.039499376459 +143860,"O=C(CNC(=O)c1ccccc1F)N/N=C/c1cc(Br)ccc1O +",[O][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][/N][=C][/C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O],2.1739,0.538202015103,2.11454164440333 +199310,"CNc1ccc([C@@H]2Nc3ccccc3C(=O)N2C)cc1[N+](=O)[O-] +",[C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],2.8328,0.667272443688,2.86331207466242 +239597,"CC[NH+](Cc1ccc([S@@](C)=O)cc1)[C@@H]1CCN(c2ccccc2)C1=O +",[C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],1.6343,0.861168847763,4.21780884063725 +248458,"CC(C)n1cncc1[C@H](CO)[NH2+]Cc1cccs1 +",[C][C][Branch1][C][C][N][C][=N][C][=C][Ring1][Branch1][C@H1][Branch1][Ring1][C][O][NH2+1][C][C][=C][C][=C][S][Ring1][Branch1],1.3225,0.83761477393,4.17702709419634 +33863,"OCCOCC[NH+]1CC[C@H](Oc2ccncc2)C1 +",[O][C][C][O][C][C][NH1+1][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N],-0.8735,0.649793407571,4.50293280915963 +57792,"Cc1ccc([C@H](NCCc2nnc(-c3ccccc3)o2)C2CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Branch1][N][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch2],4.32842,0.66996479994,2.59428391721191 +40727,"O=S(=O)(c1ccccc1Br)N1CCN(c2nc3ccccc3s2)CC1 +",[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C],3.5697,0.612420023549,2.08600508233049 +151353,"CSCc1ccnc(N2CCO[C@@]3(CCc4ccccc43)C2)c1 +",[C][S][C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][O][C@@][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][=C][Ring2][Ring1][Ring2],3.6229,0.837926690457,3.58466695553653 +82306,"COc1ccc([C@@H](Cc2cc(=O)[nH]c(C3CCC3)n2)NC(=O)c2ccccc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],3.7598,0.610682331732,2.81063148648403 +11956,"CC(C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1],-0.1567,0.67918031673,3.71200254841576 +126007,"Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][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][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][S],3.45052,0.681893767827,4.1051405337124 +70277,"O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl +",[O][=C][C][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],2.1433,0.799388644713,3.32488872816594 +181638,"Cc1nc(NCc2ccccc2Cl)c2cc(C)sc2n1 +",[C][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],4.57364,0.735777427146,2.22920729336715 +164215,"C[NH+](Cc1cccc(Br)c1O)C1CCS(=O)(=O)CC1 +",[C][NH1+1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2],0.7466,0.861027590377,4.18447272450305 +47423,"Cc1ccc(N2C[C@@H](C(=O)N[C@@H]3C=CCCC3)CCC2=O)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][=C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][C],3.27134,0.852345672503,3.24709865894122 +95715,"CC(=O)c1cc2c(cc1NC(=O)CN1CCC([NH+]3CCCCC3)CC1)OCO2 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][O][C][O][Ring2][Ring1][#Branch1],1.0896,0.748962042798,3.43254258739771 +138630,"COC(=O)[C@H](C)NC(=O)CNC(=O)c1cccc(C)c1 +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],0.40252,0.780189459906,2.22472399451592 +34083,"O=C(Nc1ccc2[nH]ccc2c1)C(=O)N[C@@H]1CCC[C@H]1Cc1ccccc1 +",[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.634,0.604737110137,2.97660777703896 +132591,"CCOC(=O)/C(C#N)=C\N[C@]1(C)CCS(=O)(=O)C1 +",[C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\N][C@][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2],0.12378,0.455232243938,3.65492138152666 +167117,"CC1=NC(=O)[C@H](CCC(=O)Nc2ccc(F)c(F)c2)C(C)=N1 +",[C][C][=N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Branch1],2.7192,0.924282083498,3.15302796656765 +225785,"C[C@H](OC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1nccs1 +",[C][C@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][/C][=C][/C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=N][C][=C][S][Ring1][Branch1],3.6464,0.516642937891,2.96059163838229 +244249,"CCOCCNC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F +",[C][C][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F],1.9357,0.497329399651,2.1189030182037 +87372,"O=c1c2sc(N3CCOCC3)nc2ncn1Cc1nc(-c2cccc(F)c2)no1 +",[O][=C][C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=Ring1][O][N][=C][N][Ring1][#C][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N],1.927,0.502453405918,2.6471458264986 +223043,"CNC(=O)C[C@@H](C[NH3+])[NH+]1CCC[C@@H](C(C)C)CC1 +",[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][Ring1][C][NH3+1][NH1+1][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2],-0.926,0.614354394217,5.4101305160253 +228313,"Cc1cc2c(cc1C)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(Br)cc3)CC1)O2 +",[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][C][Branch2][Ring1][#Branch2][C][C][NH1+1][Branch1][P][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][S][O][Ring2][Ring1][=Branch2],3.03294,0.670860359166,4.7530563061481 +219239,"CC(=O)NCCNc1cc(C)c2ccc(Cl)cc2n1 +",[C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][N],2.74462,0.840719165167,2.11422339925746 +93254,"COc1cccc(-c2noc(CN(C)[C@@H](C)Cc3ccsc3)n2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][=Branch1],3.8697,0.630743240226,2.82131246353814 +28899,"CC(C)(Oc1ccc(F)cc1)C(=O)N1CCc2c([nH]c3ccccc23)C1 +",[C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N],4.0493,0.744738407078,2.3291095310437 +20648,"CC(C)[C@@H](C)C(=O)NNc1cc(C#N)cc(Cl)n1 +",[C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][Cl][=N][Ring1][=Branch2],2.34188,0.648396329948,3.21183003537281 +170355,"O=C(Cc1ccc(CO)cc1)N1CC[C@@]2(CCCN(CCO)C2=O)C1 +",[O][=C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][C][C][C@@][Branch1][=C][C][C][C][N][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][=O][C][Ring1][=C],0.5548,0.831908360327,3.31201490780951 +218516,"Cc1ccc(F)c([C@@H]([NH3+])c2cc(F)cc(Br)c2)c1 +",[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][NH3+1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][=C][Ring1][P],3.36702,0.863574431249,3.25337532579667 +169523,"Cc1nc(C2([NH2+]CC(=O)NCCc3ccc(F)cc3)CCCCC2)no1 +",[C][C][=N][C][Branch2][Ring1][P][C][Branch2][Ring1][Branch1][NH2+1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][=N][O][Ring2][Ring1][=Branch2],1.59882,0.791392531938,3.25203010484828 +240581,"CNc1ncccc1S(=O)(=O)N1CC[NH+]2CCCC[C@@H]2C1 +",[C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2],-0.435,0.824762098416,4.46525920389016 +204268,"COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nc(C)c(C)s1)[C@@H]3c1ccc(F)cc1 +",[C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][=C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C@@H1][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.76384,0.442455712829,2.88580146948197 +97383,"CCCCN(C(=O)c1ccc2cc(OC)ccc2n1)C1CC(C)(C)[NH2+]C(C)(C)C1 +",[C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=N][Ring1][N][C][C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2],3.7687,0.781958742638,3.19824453690584 +237787,"CCN(c1ccc(C(=O)N(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)cc1)C(C)C +",[C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][C],3.3491,0.745225149995,3.29626858940517 +101702,"Cc1ccsc1CN(C)C(=O)c1cccnc1Cl +",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl],3.37712,0.792169275186,2.27128527214576 +212669,"N#Cc1ccc(S(=O)(=O)/N=C(\[O-])c2ccc(-n3cccc3)nc2)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch1],1.23978,0.52463180932,2.90008677247133 +147679,"COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring2][C][N][/C][=C][/C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][O][Cl],4.8963,0.524448406334,2.694417200159 +230220,"C[C@H](SCc1ccco1)C(=O)NC(=O)NCCc1cccs1 +",[C][C@H1][Branch1][#Branch2][S][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1],3.0313,0.804906755989,2.81216269184238 +106724,"COC(=O)c1c(C)nn2c(-c3ccccc3)ccnc12 +",[C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][C][=Ring1][S][Ring1][N],2.49132,0.668606790896,2.09570364964245 +9016,"O=C(Oc1ccc2nccnc2c1)c1sccc1Br +",[O][=C][Branch1][S][O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][Br],3.673,0.515267801875,2.36215747499305 +202997,"Cn1c2c(c(C#N)c1NC(=O)CN1CCOCC1)CCCC2 +",[C][N][C][=C][Branch2][Ring1][#Branch1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Ring2],1.04628,0.918080384599,2.5933848956483 +68610,"COC(=O)c1ccc([C@H](C)Sc2nnc(-c3ccc(C)cc3)o2)o1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N][O][Ring2][Ring1][Ring2],4.27792,0.484098326642,2.84220035454739 +83217,"COC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(S(C)(=O)=O)ccc21 +",[C][O][C][=Branch1][C][=O][C][N][/C][=Branch1][S][=N][/C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][Branch2],1.7856,0.551982505578,2.38930594716225 +34235,"C[C@@H](NC(=O)Cc1noc2ccccc12)C(N)=O +",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][N][=O],0.3603,0.832643477297,2.62342618921897 +129979,"CCc1ccc(N2C(=O)CS[C@@H]2c2cc(OC)ccc2OC)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][=Branch1],4.0448,0.791236653605,2.56391709662883 +115743,"Cc1nn(C)c(C)c1CNC(=O)c1ccc(N2CCOCC2)nc1 +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N],1.19854,0.923564993044,2.22896968181807 +54426,"CCc1nn(C)c(OC)c1C[NH2+][C@H]1CCCOc2cc(C)ccc21 +",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][NH2+1][C@H1][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][N],2.27682,0.916722624974,3.89764582966051 +238934,"Cc1ccc(CN(C)C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)o1 +",[C][C][=C][C][=C][Branch2][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][#Branch2][C][Ring1][=C][=O][O][Ring2][Ring1][#Branch2],3.74652,0.497721695497,2.59141007772214 +80451,"CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1Cc1c(C)nn(C(C)C)c1C +",[C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C],5.25234,0.550922665926,3.19553993102043 +165029,"Cc1cc(N)ccc1S(=O)(=O)N1CCc2ccccc21 +",[C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.32862,0.863740104847,2.06033392725957 +163380,"COc1ccc(OC)c(NCC[NH2+]C(C)(C)C)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][N][C][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S],1.4776,0.762360792894,2.94041354216146 +142707,"CCn1nc(C)c2nc(CCCl)n(CCc3cccs3)c21 +",[C][C][N][N][=C][Branch1][C][C][C][N][=C][Branch1][Ring2][C][C][Cl][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][#C][Ring2][Ring1][Ring1],3.64662,0.632274375876,2.86239669735525 +169544,"CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)COC3)c1 +",[C][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],3.5992,0.512870407802,2.3644330274117 +160319,"CC[C@H](NC(=O)CCN1C(=O)COc2ccccc21)c1ccc(C)cc1 +",[C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.37802,0.850225700441,2.54315085560131 +231742,"C[C@H](C(=O)NC(N)=O)[NH+](C)Cc1ccc(F)c(F)c1 +",[C][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],-0.4371,0.721388987249,4.01806329621328 +160780,"CC(C)[C@H](NC(=O)NC1CC[NH+](C)CC1)c1nc(-c2ccncc2)no1 +",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O],0.805,0.74570954105,3.89943775788822 +219912,"CCCCC[NH+](C)CC(=O)Nc1ccc(C#N)cc1 +",[C][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],1.20168,0.732672954778,3.53492995348597 +143432,"Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NNC(=O)COc1ccccc1-c1ccccc1 +",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.34112,0.401477161377,2.16252541786775 +2105,"COc1ccc(Cl)cc1C[C@H]([NH3+])[C@H]1CN2CCC[C@@H]2CO1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C@H1][Branch1][C][NH3+1][C@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2],1.3648,0.923220813433,3.93833514688627 +137147,"O=C1ON=C(CCl)/C1=C/c1cccc2[nH]ccc12 +",[O][=C][O][N][=C][Branch1][Ring1][C][Cl][/C][Ring1][#Branch1][=C][/C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],2.7029,0.510442185824,2.9682257810215 +70912,"CN[C@@]1(C(N)=O)CC[C@H]([NH+](C)C2CCOCC2)C1 +",[C][N][C@@][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C@H1][Branch1][=N][NH1+1][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S],-1.3239,0.617076906235,5.08376310629217 +135521,"COc1cccc(NC2CC[NH+](Cc3c(F)cccc3F)CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][NH1+1][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1],2.6328,0.876722015487,3.22460337255189 +221962,"C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cnc2cc([N+](=O)[O-])ccc2n1 +",[C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=C][N][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=N][Ring1][=N],2.9836,0.582959213715,2.95205626768461 +14980,"NC(=O)c1cc(Nc2ccc(Cl)c(Br)c2)c(F)cc1N +",[N][C][=Branch1][C][=O][C][=C][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][=C][Branch1][C][F][C][=C][Ring1][S][N],3.6663,0.712650216886,2.29227220564785 +243374,"COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)c2ccnc(N3CCOCC3)c2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C@H1][C][N][=C][NH1][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][=N],2.4378,0.699277911978,2.99278648711685 +228917,"C[NH2+][C@@H](C[NH3+])c1ccc(F)c(Br)c1 +",[C][NH2+1][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2],0.0644,0.781770649411,4.65272875499412 +186219,"CCOc1cc(C(=O)NCc2cccc(OC)c2)ccc1OC +",[C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][O][C],3.0325,0.843621433625,1.6184256901336 +176361,"C[C@H](NC(=O)N1CC[C@@H](C)[C@@H](O)C1)c1nc(C2CCCC2)no1 +",[C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][#Branch2],2.2005,0.892484278227,3.56379325209066 +189580,"Cc1cccnc1NC(=O)CN1C(=O)CSc2ccccc21 +",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],2.46742,0.944717161115,2.18112335718676 +109837,"COC(=O)c1cc(C[NH+]2C[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2)cs1 +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][NH1+1][C][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][=C][S][Ring1][S],1.5955,0.8655111194,5.70338621359814 +134534,"CC[C@@H]1CCCCCN1C(=O)Nc1cnn(CC(F)F)c1 +",[C][C][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2],3.3347,0.909995876272,2.94767472264227 +9150,"Cc1cc([C@@H](C)NC(=O)Cc2ccc(F)cc2F)c(C)s1 +",[C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Branch1][C][C][S][Ring2][Ring1][Ring2],4.06304,0.873010820143,2.61175883710052 +112818,"O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCC[C@H](COc2ccccc2F)C1 +",[O][=C][Branch2][Ring1][#Branch2][C][S][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C][N][C][C][C][C@H1][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C],3.7351,0.363495838398,3.05919124026545 +246778,"CC1(C)CC[C@@H]2CCC[NH2+][C@@H]21 +",[C][C][Branch1][C][C][C][C][C@@H1][C][C][C][NH2+1][C@@H1][Ring1][=Branch1][Ring1][#Branch2],1.1484,0.545653785876,5.12496872372545 +4331,"NC1=c2cc(Br)ccc2=[NH+]C1 +",[N][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=NH1+1][C][Ring1][#Branch2],-1.7702,0.556920633613,4.35662515019301 +52471,"Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)[O-])cc3C2=O)o1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][=O][O][Ring2][Ring1][Ring2],1.41412,0.619595531963,2.77557518541891 +73258,"O=C([O-])C1=C[C@H](S(=O)(=O)[N-]c2ccccc2F)C=N1 +",[O][=C][Branch1][C][O-1][C][=C][C@H1][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring1][S],0.2475,0.808441441738,4.81049461799417 +60256,"COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)ccc1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=C][C][=C][Ring2][Ring1][Ring1][C],3.03956,0.500536243528,2.28664705708125 +232369,"CC(=O)c1cc(C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)n(C)c1 +",[C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][#N][=C][Ring1][=C][N][Branch1][C][C][C][=Ring2][Ring1][#Branch1],3.29278,0.810161355268,2.47557762133179 +70726,"CCOC(=O)[C@@]1(CO)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 +",[C][C][O][C][=Branch1][C][=O][C@@][Branch1][Ring1][C][O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][Ring2][Ring1][Ring2],-0.4383,0.51793208352,3.72016603856045 +231616,"N#C/C(=C/c1cccn1-c1ccc(C(=O)[O-])cc1)C(=O)Nc1ccc(O)cc1 +",[N][#C][/C][=Branch2][Ring1][Branch2][=C][/C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],2.09208,0.405516486353,2.69399741808039 +246982,"Cn1cc(Br)cc1C(=O)NC[C@@H]1CCN(c2ccccc2)C1 +",[C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O],3.0439,0.897680079036,2.5865451094248 +198829,"CNC(=O)N[C@H](C)c1ccccc1Cl +",[C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.33,0.777427334807,2.25750025580178 +95367,"C[C@H]1CC(=O)N(CC2(CS)CCC2)C1 +",[C][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][C][Branch1][Ring1][C][S][C][C][C][Ring1][=Branch1][C][Ring1][=N],1.9549,0.714542860813,3.61874843393943 +16808,"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3F)cc2)C1 +",[C][C@H1][C][C@H1][Branch1][C][C][C][N][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][=C][Ring1][P][C][Ring2][Ring1][O],4.398,0.756943084053,2.80355185938939 +52021,"CCn1c(=O)oc2cc([C@@H](O)C3(C)CCCC3)ccc21 +",[C][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][#C][C@@H1][Branch1][C][O][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C],3.2281,0.92069000522,3.2041122729042 +20420,"Cc1nc(SCC(=O)Nc2cc(Cl)ccc2F)c2ccccc2n1 +",[C][C][=N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],4.46152,0.526431038965,2.02712330172758 +24534,"Cc1ccc(NC(=O)[C@H]2CCC[NH+](Cc3cccc4cn[nH]c34)C2)nc1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Branch1][#C][C][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][S][N][=C][Ring2][Ring1][=Branch2],1.69992,0.675713671164,4.15484657089736 +223672,"CCOc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][Branch2],4.2714,0.612560279642,1.99938630149836 +52939,"Cc1ccc(CNC(=O)c2cccc(NC(=O)[C@@H]3C[C@@H]3C)c2)c(N(C)C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][Ring1][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2],3.58552,0.802046041733,2.80552191951639 +43778,"CCOc1ccc(NCc2cccc3c2OCO3)cc1OC +",[C][C][O][C][=C][C][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][Ring1][P][O][C],3.4347,0.867064187518,2.02406133795599 +160055,"COc1ccc(C[NH+](C)CC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2],2.2077,0.82075831575,3.67561514876131 +243727,"Cc1cccc(CCC(=O)[C@@H](C#N)c2nc(C)cc(C)n2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Branch1],3.21094,0.835732269189,2.86642491486526 +248442,"Oc1ccc(OC(F)F)c(F)c1 +",[O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O],2.1327,0.753897819744,2.03294444602322 +60838,"Cc1cc(S(=O)(=O)n2nc(C)c(Cl)c2C)c(C)cc1Cl +",[C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][Ring2][Ring1][C][Cl],3.66058,0.820160659702,2.48263591373463 +214834,"Cc1nc(Br)ccc1NC(=O)C(=O)NC[C@@H](C)[NH+](C)C1CC1 +",[C][C][=N][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][C][Ring1][Ring1],0.27282,0.526953926028,4.25971914924971 +41710,"CCc1cccc(NC(=O)c2cncc(Br)c2)c1 +",[C][C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][S],3.6588,0.914960553537,1.81316746219101 +30158,"O=C1CN([C@H]2CCS(=O)(=O)C2)c2cc(Br)ccc2N1 +",[O][=C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C],1.3947,0.844358536996,3.09307305943662 +124722,"Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C +",[C][C][=C][C][C][=C][Branch2][Ring1][=N][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C],3.65394,0.61273434393,2.94845770290372 +162561,"Cc1cccc(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],3.12962,0.807555967036,2.36839621667426 +65618,"C[C@@H]([NH2+]CCC1=CCOCC1)c1ccc(-n2cncn2)cc1Cl +",[C][C@@H1][Branch1][N][NH2+1][C][C][C][=C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][Cl],2.2819,0.826654668214,4.10753469234325 +18270,"COc1cccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=Ring1][=C][N][=C][Ring2][Ring1][Branch2],2.8914,0.643644246705,2.16447127740545 +58419,"C[C@H]([NH2+]Cc1cc(C#N)cs1)C1CCCCC1 +",[C][C@H1][Branch1][=C][NH2+1][C][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1],2.65198,0.872162374794,4.01005128541298 +52613,"O=S(=O)(Cc1ccccc1)NC1(c2ccccc2)CCC1 +",[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2],3.1854,0.90821278818,2.09676900504755 +61757,"COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][O][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1][Cl],3.015,0.669977040272,2.05943826914367 +179814,"CCCNC(=S)Nc1cccc2c(O)cccc12 +",[C][C][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][O][Ring1][#Branch1],3.2418,0.729497717334,1.93277379703264 +119838,"Cc1ccccc1[C@H]([NH2+]C1CCN(C(=O)c2ccccc2F)CC1)C1CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][=Branch2][NH2+1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][C][C][C][Ring1][Ring1],3.45342,0.845028631636,3.37791494684329 +108127,"CCC[C@@H]1NC(=O)[C@@H](CC)N(Cc2sccc2C)C1=O +",[C][C][C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][S][=O],2.46222,0.906112733832,3.38817795227601 +28778,"N#C[C@H](c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl +",[N][#C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl],4.11488,0.873020547731,2.98295964681712 +95992,"CC(C)CC(C)(C)C(=O)NCCCc1nnc2ccccn12 +",[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],2.8504,0.794277851112,2.54385425252093 +235229,"CN1C(=O)C(=Cc2ccsc2)C(=O)N(C)C1=S +",[C][N][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#C][=S],1.3468,0.442278337232,2.75287862197434 +237218,"CCNC(=O)[C@H](C)Nc1ccc2c(c1)OCCO2 +",[C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],1.3943,0.856525014381,2.48120718469408 +26229,"C/[NH+]=C(\NC1CC[NH+](C2CCCC2)CC1)N[C@@H]1C[C@H]1c1cccc(Cl)c1 +",[C][/NH1+1][=C][Branch2][Ring1][Ring1][\N][C][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],0.4314,0.464266648042,4.93721985024959 +222868,"CNC(=O)c1cc(Cl)ccc1NCc1ccc(F)cc1F +",[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.5899,0.883332673956,1.94450993342952 +8465,"CC1CCN(C(=O)c2csc(C(C)C)c2)CC1 +",[C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Ring1][S],3.7436,0.761095895701,2.24260635270799 +67030,"O=C([C@H]1N=NC2=C1CCC2)N1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F +",[O][=C][Branch1][=N][C@H1][N][=N][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][N][N][=C][C][C][C][C][C@H1][Ring1][=Branch1][C@][Ring1][=Branch2][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],2.8981,0.788692718192,4.59850484709165 +167937,"C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2F)cc1 +",[C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P],4.3259,0.829436080745,2.48631328255291 +124409,"C[C@@H](C(=O)N1CCc2[nH]c[nH+]c2C1)N(c1ccccc1)S(C)(=O)=O +",[C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][NH1][C][=NH1+1][C][=Ring1][Branch1][C][Ring1][=Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],0.5682,0.891982939029,3.87718616193578 +105434,"CN(Cc1ccsc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1 +",[C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],4.2513,0.627269080931,1.88247962673249 +180638,"C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)COC1CCCC1 +",[C][C@@H1][C][C][C][C@@H1][Branch1][C][C][NH1+1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C][O][C][C][C][C][C][Ring1][Branch1],1.1523,0.783462143563,4.67698536873561 +48101,"C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)NC[C@](C)(O)c2ccc(F)cc2)o1 +",[C][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][O][/C][=C][/C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch1],3.5792,0.768872037503,3.47205403353375 +209093,"CSc1ccc(NC(=O)[C@H](C)Sc2nnnn2C)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C],2.0513,0.856207466085,2.60822820697014 +116707,"CC[NH+]1CCC[C@@H]1CN(C)C(=O)[C@@H](C)Cl +",[C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][Cl],0.1393,0.704921084897,5.28536695295033 +225492,"COc1cccc([C@@H]2C[C@@H](c3ccc(C)cc3)Nc3nnnn32)c1OC(F)F +",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C@@H1][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][N][Ring1][Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1][O][C][Branch1][C][F][F],3.73782,0.698344115336,3.59921562812066 +201469,"Cc1ccccc1-c1nc(C(=O)Nc2cccc(C)c2C(N)=O)cs1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=C][S][Ring2][Ring1][C],3.77814,0.727630737159,2.11863057683598 +28904,"C[C@@H](NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(Cl)s1 +",[C][C@@H1][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.0651,0.844470001075,4.5651938571058 +31960,"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCc1ccc([C@H]2C[C@H]2C)o1 +",[C][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][=Branch2],3.02222,0.8833313503,3.48009628002499 +94607,"O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc2ccccc2c(=O)[nH]1 +",[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],4.5617,0.621109427625,2.20676963082547 +113321,"C/C(=C/CCCl)c1cnccc1C +",[C][/C][=Branch1][Branch1][=C][/C][C][Cl][C][=C][N][=C][C][=C][Ring1][=Branch1][C],3.42222,0.660167396607,2.7888628269319 +232527,"CC(C)[C@@H](CNC(=O)c1ccc([O-])nn1)[NH+]1CCc2ccccc2C1 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O-1][N][=N][Ring1][#Branch1][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],-0.0542,0.823105217552,4.57781956069639 +236283,"CC(C)CCOCC[NH+]1CC[C@@H](C(=O)[O-])[C@@H]1C +",[C][C][Branch1][C][C][C][C][O][C][C][NH1+1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][Branch2][C],-0.9077,0.617823976563,5.23578476381305 +103560,"O=C([O-])COC[C@@H]1COc2ccccc2O1 +",[O][=C][Branch1][C][O-1][C][O][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],-0.4071,0.719872407467,3.1691107435921 +46305,"CCOC(=O)C1=C(C(F)(F)F)NC(=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][C@@H1][Ring1][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.5778,0.505486392892,2.98473226346799 +99857,"COc1cccc(CNC(=O)CSc2ccc([N+](=O)[O-])cc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1],3.0119,0.473628609256,1.84750924042946 +169935,"Nc1ncnc2c1ncn2CCCOc1cccc(Cl)c1 +",[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.531,0.731532118805,2.18236846280291 +10331,"CCOc1cccc(NC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1 +",[C][C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],3.4194,0.748663418941,2.49507300874441 +5454,"COc1ncccc1C(=O)N1CCC[C@H]1[C@H]1CCCC1=O +",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@H1][C][C][C][C][Ring1][Branch1][=O],2.064,0.857763441482,3.05637612696709 +237724,"CS(=O)(=O)NCC(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][O][C][Ring1][#Branch1][C][C][Ring1][S],-1.2529,0.759003932676,2.69991402570948 +93375,"O=[S@](Cc1cn2ccccc2n1)Cc1ccc(Cl)s1 +",[O][=S@][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.4981,0.722350757034,3.3552703361222 +29612,"CCN(C(=O)C[C@@H](O)c1ccc(Cl)cc1)[C@H]1CC([O-])=NC1=O +",[C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][C][C][Branch1][C][O-1][=N][C][Ring1][=Branch1][=O],0.6697,0.876899183934,3.8504327867986 +176792,"Cc1ccc2c(c1)N(C(=O)C[C@@H]1CCS(=O)(=O)C1)C[C@@H](C)O2 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][C],1.93372,0.838977643093,3.29564358125005 +227921,"C[C@@H]1CO[C@H](CO)CN1Cc1c(Cl)nc2sccn12 +",[C][C@@H1][C][O][C@H1][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][C][=C][Branch1][C][Cl][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1],1.6308,0.944060396982,3.74136555262354 +19447,"CCOCCN(C)C(=O)Nc1ccc(Sc2nnc(C)s2)cc1C +",[C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][=N][C],3.80634,0.731891131966,2.50980593831838 +197530,"CCCc1ccc2c(c1)[C@H]([NH2+]CC)CC2(C)C +",[C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][Ring2][NH2+1][C][C][C][C][Ring1][=Branch2][Branch1][C][C][C],2.9448,0.814219507113,3.89716899809543 +139371,"CCC[C@@H]1CCC[C@]([NH3+])(Cc2[nH+]ccn2C)CC1 +",[C][C][C][C@@H1][C][C][C][C@][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][Ring1][#C],1.7428,0.798605129918,5.11404395062638 +112538,"CCC[C@@H]([NH3+])C(=O)NC1COC1 +",[C][C][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Ring2],-1.088,0.596849247663,3.90059415155796 +61733,"COC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cncc(Br)c1)CCC2 +",[C][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][/C][=Branch2][Ring1][C][=N][/N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring1],3.00252,0.618445062616,2.72561431309972 +146715,"CCCOc1cc(N(C)CCc2cccs2)c(N)cc1F +",[C][C][C][O][C][=C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][C][N][C][=C][Ring1][S][F],3.9371,0.760868646747,2.42625274689892 +159611,"CNS(=O)(=O)CCCSc1ccccc1Cl +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.3714,0.642788185238,2.24646700681686 +192173,"COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2OC)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Branch2],3.26359,0.640382785258,1.98882907366324 +83246,"CNc1cc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)ccn1 +",[C][N][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C@@H1][C@H1][Ring1][=N][C][C][C][NH1+1][Ring1][=Branch1][C][C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][O],1.4172,0.833498835266,5.0904384050597 +65296,"COC(=O)C1CCN(c2ncnc(N3CCN(CCO)CC3)c2N)CC1 +",[C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=N][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Ring1][#C][N][C][C][Ring2][Ring1][=Branch1],-0.4375,0.69796694354,2.42326150609568 +59624,"Cc1ccc2[nH+]c3c(c(C(=O)[O-])c2c1)C[C@H](C)CC3 +",[C][C][=C][C][=C][NH1+1][=C][C][=Branch1][#C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=C][Ring1][=N][C][C@H1][Branch1][C][C][C][C][Ring1][=N],1.45062,0.7819292013,4.41005128875447 +170387,"COc1ccc(Cl)cc1CNC(=O)c1nc2ccccc2c(=O)[nH]1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],2.5151,0.760970006242,2.12309750987237 +41756,"CCc1c[nH+]c(N)nc1N[C@H](C)c1nnc(C(C)C)o1 +",[C][C][C][=C][NH1+1][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2],1.7198,0.868627916324,4.22462613903807 +69164,"Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)s2)CC1=O +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch2][Ring2][Branch1][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][O][=O],3.38192,0.49945716306,2.91437236447792 +171683,"Cc1ccccc1CNC(=O)c1cc(C)c(C#CCO)s1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][Branch1][C][#C][C][O][S][Ring1][#Branch2],2.63874,0.853181567105,2.54534375081027 +71813,"Cc1nn(CCO)c(C)c1C1=N[C@@H]2C(=N1)C=NN2Cc1cccc(Cl)c1 +",[C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][=N][C@@H1][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=N][N][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.17454,0.878462952295,3.8160820406325 +169248,"Cc1nn(C)cc1[C@H]1Nc2ccccc2C(=O)N1c1ccc(Cl)cc1 +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.15302,0.724180332061,2.84730425292482 +87006,"O=C(Nn1cnc2ccccc21)c1cccc(F)c1 +",[O][=C][Branch1][#C][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.5593,0.762998436823,1.99905090156648 +41585,"CC(C)(O)CSCCNC(=O)N1CC[C@@H]2CCCC[C@@H]21 +",[C][C][Branch1][C][C][Branch1][C][O][C][S][C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2],2.4646,0.766484568899,3.37613368654174 +80326,"COc1ccc(C(=O)NC(=O)CN2C[C@H](C)S[C@H](C)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][C@H1][Branch1][C][C][S][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2],1.7774,0.922163383062,2.91766401000162 +134923,"O=C(c1cccc([N+](=O)[O-])c1)N(CC[NH+]1CCOCC1)c1nc2c(Cl)cccc2s1 +",[O][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Branch1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],2.4198,0.462693307044,3.41372519552889 +229590,"O=C(NC1C[C@@H]2CC[C@H](C1)[NH+]2CCc1ccccc1)C1CCC1 +",[O][=C][Branch2][Ring1][#Branch2][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][NH1+1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2],1.7237,0.859232123549,5.05284891008193 +104333,"CC[C@H](c1ccccc1)[S@@](=O)Cc1nc(-c2cccs2)no1 +",[C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S@@][=Branch1][C][=O][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2],4.1981,0.651907759914,3.41610086372167 +144136,"O=C(NCc1coc(-c2ccccc2)n1)[C@H]1SCCc2sccc21 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C@H1][S][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2],4.0499,0.738229453476,3.20848300383679 +243699,"O=C(NCc1cc2ccccc2[nH]1)c1cnc([C@@H]2CCCO2)s1 +",[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2],3.4059,0.756066259633,3.04653945022803 +204591,"CCC[C@@](O)(C=C(C)C)c1ccccc1 +",[C][C][C][C@@][Branch1][C][O][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6405,0.722855956349,3.03555438859757 +124491,"CCOC(=O)NNC(=O)c1cc2c(C)nn(C)c2s1 +",[C][C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][S][Ring1][#Branch2],1.33412,0.822806381119,2.44451284884996 +206527,"COc1cc([C@@H]2Nc3ccc(OC(C)C)cc3[C@H]3C=CC[C@@H]32)ccc1OC(C)=O +",[C][O][C][=C][C][Branch2][Ring1][N][C@@H1][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C@H1][C][=C][C][C@@H1][Ring1][Branch1][Ring1][P][=C][C][=C][Ring2][Ring1][#Branch1][O][C][Branch1][C][C][=O],5.2342,0.412263486344,3.42252866185901 +25535,"CC(C)(C)[C@@H]1CCC(=O)[C@H](CCC(F)(F)F)C1 +",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N],4.3604,0.681311845671,3.4743467107531 +27275,"O=C(c1ccco1)N1CC[NH+]([C@H]2CCC[C@H](C3CC3)C2)CC1 +",[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][NH1+1][Branch1][S][C@H1][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][#C],1.5891,0.92887716378,4.32641624833706 +78303,"C=CC[NH2+]Cc1nc(Cc2cccc(F)c2)no1 +",[C][=C][C][NH2+1][C][C][=N][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][=N],1.0489,0.622170198366,3.38778554433511 +4871,"C[C@@H](CNC(=O)NCC[C@@H](C)O)Oc1cccc(Cl)c1 +",[C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.1774,0.724916696735,2.8739393508774 +198197,"CCOc1ccc(CNC(=O)N(C)Cc2ccc(Cl)nc2)cc1OC +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][O][C],3.4839,0.747873903974,2.09033695046236 +17842,"C=CCNC(=O)/C(C#N)=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 +",[C][=C][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.59468,0.289465345777,2.61116185106235 +4473,"O=C1NCCCC[C@@H]1c1cccc(OCc2ccccc2)c1 +",[O][=C][N][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],3.6493,0.910023713574,2.44652512633097 +186094,"CN(CCN(C)c1ccccc1)C(=O)c1ccc(N2CCC(O)CC2)cc1 +",[C][N][Branch1][#C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=N],2.8561,0.846593268921,2.15493794985001 +13681,"Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(I)cc1 +",[C][C][=C][C][Branch2][Ring1][Ring2][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],5.24442,0.312313882957,2.25432555697972 +155077,"Cc1n[nH]c2ncc(NC(=O)c3cc(F)c([N+](=O)[O-])cc3F)cc12 +",[C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],2.70502,0.56229601727,2.60460553126275 +243372,"Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=N],2.16112,0.717308353983,1.94522136305493 +168307,"CNC(=O)c1ncoc1-c1cccc(C(F)(F)F)c1 +",[C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.72,0.908014874454,2.35419598494463 +172486,"O=C1CC[C@@H](Cn2c(CCCl)nc3cccnc32)N1 +",[O][=C][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][Branch1][Ring2][C][C][Cl][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][N][N][Ring2][Ring1][C],1.4912,0.8706687633,3.14413411234598 +88796,"CCc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3ccc(C)nc32)c1 +",[C][C][C][=C][C][=C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][S],4.14562,0.406789413848,2.27838349626917 +193820,"Cc1ccccc1NC(=O)[C@H](SC[C@@H](C)CO)C(C)C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][S][C][C@@H1][Branch1][C][C][C][O][C][Branch1][C][C][C],3.31972,0.796564423215,3.03488368654174 +245902,"C[C@@H]([NH2+]CC1(C)CCC1)c1ccc2c(c1)OCCO2 +",[C][C@@H1][Branch1][N][NH2+1][C][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.2724,0.904966509928,3.73486739905926 +67920,"Cc1ccc(OC(=O)[C@@H]2CCCN2C(=O)c2ccccn2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C],2.90864,0.637842086937,2.5294055581673 +61185,"O=C([C@H]1COc2ccccc2O1)N1CCC[C@H](n2cc[nH+]c2)C1 +",[O][=C][Branch1][#C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][C][C][C@H1][Branch1][Branch2][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Ring1][O],1.3057,0.849017751694,3.99096128403364 +119653,"C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccccc1Cl +",[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.8194,0.438235730755,2.3984650286272 +184881,"CCCn1ccnc(N2CCc3ccc(N)cc3C2)c1=O +",[C][C][C][N][C][=C][N][=C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Ring1][O][C][Ring1][P][=O],1.7982,0.879097353953,2.4398328512014 +26110,"C[C@@H](NC(=O)[C@@H](C)[NH+]1CCCCCC1)c1ccc(NC(N)=O)cc1 +",[C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2],1.2018,0.660272197434,3.9326909362425 +18649,"O=C(c1cc2sccc2s1)N1CC[NH2+]CC1 +",[O][=C][Branch1][=N][C][=C][C][S][C][=C][C][=Ring1][Branch1][S][Ring1][Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1],0.982,0.819605001931,3.79376713328614 +124482,"COc1cccc(CNC(=O)[C@]2(C)CCCN(S(=O)(=O)c3cc(C)c(C)cc3C)C2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=N],3.72766,0.715710263411,2.8488290369652 +207677,"COC(=O)c1nscc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC +",[C][O][C][=Branch1][C][=O][C][=N][S][C][=C][Ring1][Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C],2.2406,0.428018772297,3.40610925369416 +205031,"CCC(=O)N1CCC[NH+]([C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1 +",[C][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch2][Ring1][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1],1.8383,0.866599158662,3.89080583131819 +127044,"Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccco2)c1 +",[C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2],2.82002,0.458619402026,2.30837738835916 +36771,"Cc1nn(Cc2ccc(F)cc2)c(Cl)c1CN1CCN(C(=O)[C@H](C)O)CC1 +",[C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][=C][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][Ring1][O],2.05732,0.846618797838,2.72676380198815 +1595,"CC[C@@H]([NH2+]CCCC(C)(C)C)c1cnn(C)c1 +",[C][C][C@@H1][Branch1][=N][NH2+1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],2.2609,0.759622753959,4.23959674306092 +16146,"CCC[NH+]1CC[C@H](CNc2cc[nH+]c(CN3CCN(C(C)=O)CC3)c2)C1 +",[C][C][C][NH1+1][C][C][C@H1][Branch2][Ring1][=N][C][N][C][=C][C][=NH1+1][C][Branch1][P][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][Ring1][S][C][Ring2][Ring1][#Branch1],-0.1085,0.734743844924,4.99235676522935 +69451,"Cc1n[nH]c(C)c1C[C@H](C)C(=O)Nc1cccc(COC(C)C)c1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][O][C][Branch1][C][C][C][=C][Ring1][O],3.76884,0.78835030822,2.86386594483945 +238024,"CN(Cc1nccs1)C(=O)c1cccc2cn[nH]c12 +",[C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1],2.2916,0.796804421661,2.51497621625179 +55160,"CS[C@H]1CC[C@@H](NC(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)C1 +",[C][S][C@H1][C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][Ring2][Ring1][#Branch1],2.74652,0.895858034062,2.96205141335078 +119163,"COc1ccc(Nc2c(Cc3ccccc3)c(C)nc3ncnn23)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][P][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2],3.78432,0.536221789278,2.3650861771413 +38139,"CC[NH2+][C@@H](CC)[C@H]1CCCS(=O)(=O)C1 +",[C][C][NH2+1][C@@H1][Branch1][Ring1][C][C][C@H1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2],0.1731,0.752962934969,4.67943187765216 +87712,"CC(C)Cc1nnc(NC(=O)[C@@]2(C)Sc3ccccc3NC2=O)s1 +",[C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][S][Ring2][Ring1][Ring2],3.1782,0.80452895723,3.12687548455347 +127429,"N#CCCN(C(=O)c1ccccc1Cl)C1CCCCC1 +",[N][#C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][C][Ring1][=Branch1],4.02858,0.809950307962,2.09000486421735 +14449,"O=C(Cc1ccccc1CNC(=O)c1cc2c(ccc3ncccc32)s1)NC1CCCC1 +",[O][=C][Branch2][Ring2][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][Ring1][=N][N][C][C][C][C][C][Ring1][Branch1],4.9808,0.422910618773,2.3475033135907 +231450,"CSc1ccc(-c2ncc(C(=O)[O-])c(=O)[nH]2)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][=C][Ring1][S],0.5223,0.830225177922,2.71309388753038 +235585,"COc1ccc2nc(N3CC(C(=O)Nc4ccc5sc(C)nc5c4)C3)sc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][#C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][P][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],4.29792,0.52097432906,2.37406639081651 +91445,"O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1 +",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring2],4.6873,0.651039727915,2.65758580366239 +106516,"Fc1cc(Br)ccc1NC(=S)NCc1cccs1 +",[F][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][S][Ring1][Branch1],4.1363,0.786756070675,2.07797108210051 +84700,"CC(C)COc1ncc(CNC(=O)NNc2cncc(Cl)n2)cc1Cl +",[C][C][Branch1][C][C][C][O][C][=N][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][N][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][Cl],3.0395,0.626602018421,2.81733914826456 +201811,"O=C(c1scnc1C1CC1)N1CCC(c2nc3ccccc3o2)CC1 +",[O][=C][Branch1][=N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C],4.1815,0.680814065528,2.62531656810499 +10136,"CC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3cccc4cccnc34)cc12 +",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],4.60124,0.488422216485,2.39534304762124 +217230,"CCOC(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1 +",[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][S],1.8689,0.629444876733,1.91434401156646 +70757,"N=C1NC(=O)/C(=C\c2ccc(OCc3cccc(Cl)c3)cc2)S1 +",[N][=C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch2][=C][\C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][=Branch1],4.05767,0.792032257457,2.43510340933747 +205226,"CNc1nc(C)nc(-c2ccc(Cl)s2)c1C +",[C][N][C][=N][C][Branch1][C][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][Ring1][=N][C],3.51704,0.869602604309,2.60195441940428 +214547,"Cc1ccc(/C=C/CC(=O)N2CCC(N3CCCC3=O)CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][/C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1],3.01172,0.84417101818,2.3364227705452 +198203,"C[NH2+][C@H](C)c1ccnc(Oc2ccc([N+](=O)[O-])cc2F)c1 +",[C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][=C][Ring1][P],2.1754,0.678249869574,3.52327321655047 +193920,"Cc1ccc(C)c(NC(=O)[C@@H](C)[S@@](=O)Cc2nccn2C(F)F)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S@@][=Branch1][C][=O][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1],3.17094,0.853267650207,3.4830636537202 +238594,"COCc1ccccc1CNC(=O)C[NH+]1CCC[C@H]([C@@H](C)O)C1 +",[C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Ring1][=Branch2],0.1249,0.686284679295,4.28817502723859 +218788,"CCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@H]2C(=O)Nc1ccccc1CC +",[C][C][S][C][=N][C][=Branch1][C][=O][C@H1][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C],1.9876,0.848411890742,3.84665027840111 +196269,"CC[C@](C)([C@@H](O)Cc1ccc(F)cc1Br)[NH+]1CCCC1 +",[C][C][C@][Branch1][C][C][Branch2][Ring1][C][C@@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][NH1+1][C][C][C][C][Ring1][Branch1],2.339,0.842344052523,4.55982438584244 +124453,"C[C@@]1(Cc2ccccc2)CC[NH2+]C[C@@H]1c1ccc(F)cc1 +",[C][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.1254,0.879861059994,3.76086397059886 +192348,"Cc1sc2nc(SCC(=O)N(CC#N)c3ccccc3)n(C)c(=O)c2c1C +",[C][C][S][C][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][C],3.26072,0.368269089908,2.51734626953033 +100214,"CCC1(CC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O +",[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][#Branch2][=O],0.6301,0.689374411314,2.35704915229046 +208415,"Cc1cccc(Cc2cnc(NC(=O)C[NH+]3CCC[C@H]3CO)s2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][O][S][Ring1][S][=C][Ring2][Ring1][#Branch1],1.02042,0.741806040044,4.20192845433764 +153616,"CCN1C(=O)c2ccc(-c3ccc(/C=C4\C(=O)NN(c5ccc(Cl)c(Cl)c5)C4=O)o3)cc2C1=O +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][=N][/C][=C][\C][=Branch1][C][=O][N][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][C][Ring2][Ring1][#C][=O],4.3307,0.315704165062,2.68370060659306 +45236,"Cn1ccnc1S/C=C\C(=O)c1ccc(Br)cc1 +",[C][N][C][=C][N][=C][Ring1][Branch1][S][/C][=C][\C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.6713,0.475898128614,2.50840728119553 +87698,"C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCC(N)=O)C1=O +",[C][C@@][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring1][=O],0.20068,0.788012596162,2.7712738168576 +165841,"CSCC(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 +",[C][S][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S],3.499,0.810445596888,2.64108332759664 +9435,"COc1cc(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc(OC)c1OC +",[C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],3.03994,0.782578271876,2.03824742320517 +129216,"CCNc1ncc(S(=O)(=O)N[C@H]2CCCC2(C)C)cc1Cl +",[C][C][N][C][=N][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][Ring1][P][Cl],3.0238,0.860173231193,3.14613292616934 +95809,"Cc1cccc(NC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)c1Cl +",[C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][Cl],4.14682,0.63067630777,2.22534807379484 +224125,"CCCN(CCC)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F +",[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][F],2.1088,0.738127051892,2.18729672112648 +111895,"C[C@H](NC(=O)c1cc(COc2ccccc2)[nH]n1)c1ccncn1 +",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][=N][C][=C][C][=N][C][=N][Ring1][=Branch1],2.2697,0.727183219173,2.80980774304124 +139628,"Cn1c(=O)c2[nH]c(CN3CCOC[C@@H]3CCO)nc2n(C)c1=O +",[C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][=N][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][O][=N][C][=Ring1][#C][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O],-1.4565,0.754327335565,3.27274500735473 +185975,"COc1ccc([C@@H](C)N(C)S(=O)(=O)c2ccc3c(c2)CCO3)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],3.0118,0.825371253221,2.57263461199319 +219774,"CSc1ccc(NC(=O)C(=O)N[C@@H]2c3ccccc3C[C@H]2C)cc1F +",[C][S][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][C][=C][Ring2][Ring1][=Branch1][F],3.5358,0.636499673341,3.13288879765661 +243883,"Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)ONC(=[NH2+])c2ccccc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],-0.07158,0.432516033309,3.35873428422108 +109271,"O=C(CCc1cccc(F)c1)Nc1ccc(N2CCCC2)nc1 +",[O][=C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O],3.3922,0.901925526228,1.88444562831253 +185263,"CN1CCN(C(=O)c2nccnc2N)c2cc(F)ccc21 +",[C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],1.2945,0.864935259854,2.52149551091457 +117052,"CCN(C(=O)c1sc(NC(=O)c2ccco2)cc1C)[C@@H](C)C(C)C +",[C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Ring1][=N][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C],4.40842,0.805024422915,3.06758250212831 +164468,"CCOc1cc(C#N)cc([N+](=O)[O-])c1[O-] +",[C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][O-1],0.93878,0.549932140166,2.97083696495776 +126047,"COc1ccc([C@H]2C[C@@H](C)[NH+](Cc3ccccc3OCC(=O)N(C)C)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C@H1][C][C@@H1][Branch1][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],2.1231,0.799590695938,3.95175643236311 +108028,"CC[C@@H]([NH3+])[C@H](CC(C)C)c1ccccc1 +",[C][C][C@@H1][Branch1][C][NH3+1][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8368,0.761661577394,3.48406311126754 +33552,"CN(C(=O)c1cccc(C[S@](C)=O)c1)[C@@H]1CCS(=O)(=O)C1 +",[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][S@][Branch1][C][C][=O][=C][Ring1][#Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.8242,0.83307611268,3.24353458850555 +94022,"C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)C[C@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2],3.3902,0.824309315002,2.70040708375755 +82562,"Cc1cc(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(-n2nc(C)cc2C)n1 +",[C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch2],2.95478,0.741094742191,2.36262887244093 +85801,"Cc1ccc(F)cc1NC(=O)c1nn(C)cc1C(=O)[O-] +",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0.48342,0.901112817753,2.54074912872477 +143687,"CCCCCC(=O)NCc1cccs1 +",[C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1],2.9446,0.713515305274,1.76119635492291 +142527,"Cc1ccc(C[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][#Branch2],1.76996,0.702608822834,3.5045300276245 +226056,"CCc1nn(C)cc1CNC(=O)c1cc2c(C(C)C)nn(C)c2s1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch2][S][Ring1][N],2.9841,0.76526517261,2.87447965713687 +157986,"Cc1cc(C(=O)N2C[C@H](C(=O)NC(C)C)[C@@H](c3ccnc(N4CCCCC4)n3)C2)on1 +",[C][C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][N][C][Ring2][Ring1][#Branch1][O][N][=Ring2][Ring1][=C],2.14372,0.783736861298,3.49448750384361 +151753,"Cc1ccc(NC(=O)CNc2ccc(C(=O)N3CCCC3)cc2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2],3.59004,0.84378108999,1.80446005079422 +68412,"CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)c(F)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][C][F][=C][Ring2][Ring1][Branch1],0.9555,0.848793328183,2.67663576009881 +100832,"CC(C)Oc1ccc(NC(=O)N[C@@H](CCO)c2cccs2)c(F)c1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring2],3.9196,0.683619095537,2.75134092657413 +190547,"C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2coc(-c3cccs3)n2)C1=O +",[C][C@][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][#Branch2][=O],3.859,0.661429245759,3.07490377797518 +53599,"CCOc1ccc(CN2CCN(C(=O)NCc3ncoc3C)CC2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1],2.40912,0.858766873911,2.37026641254058 +191733,"CC(C)c1cc(C(=O)Nc2ccc3nc(C4CC4)oc3c2)on1 +",[C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][Ring1][Branch2][=C][Ring1][N][O][N][=Ring2][Ring1][Ring2],4.0689,0.756226981381,2.47763492090283 +142565,"Cc1cc(C)cc(C(=O)NCC(=O)N2CCOC(C)(C)C2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Branch1],1.67064,0.93150091437,2.28773566487906 +91779,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NNC(=O)c2cc(F)ccc2Br)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][Ring2][Ring1][Ring2],0.5978,0.583709861716,3.96599777401424 +48261,"COc1ccc([C@H](C)[C@H](C)[NH2+]C[C@H](O)C2CCCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],2.3017,0.811167682192,3.89778770229696 +106140,"Cc1cccc(-n2ccnc2SC[C@@H](O)c2c(F)cccc2F)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1][S][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][#Branch1],4.28462,0.672008241425,2.84418361246594 +189804,"CC[C@H](C)[C@H]1NN=C2CC[NH+](Cc3ccc(Sc4ncn[nH]4)o3)C[C@H]21 +",[C][C][C@H1][Branch1][C][C][C@H1][N][N][=C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][=Branch2][S][C][=N][C][=N][NH1][Ring1][Branch1][O][Ring1][O][C][C@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1],1.3276,0.73093787027,5.48350243290744 +66792,"C[C@@H]1[NH2+][C@H](C)CC[C@@H]1NC(=O)c1ccccc1O +",[C][C@@H1][NH2+1][C@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],0.6248,0.73257111419,4.00586495244602 +160117,"Cc1nc(-c2ccsc2)ccc1C(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C +",[C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][=Branch1][C],2.01012,0.911090546501,5.06278275671148 +63225,"Cc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1I +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring2][Ring1][Ring1][I],4.48892,0.475724183429,2.06177492016692 +158119,"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1ccccc1 +",[O][=C][Branch2][Ring1][=Branch1][N][C][C@H1][C][C@H1][Branch1][C][O][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.6347,0.772647122778,3.90634614443368 +131862,"O=C(CCN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O)N1CCCCC1 +",[O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][Branch1][C][Cl][C][C@H1][Ring1][#Branch1][C][Ring1][O][=O][N][C][C][C][C][C][Ring1][=Branch1],1.9067,0.7495953425,3.14673119870927 +21664,"Cc1cc(C(=O)Cn2c(-c3ccccc3)noc2=O)c(C)n1Cc1ccccc1 +",[C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.85284,0.456353530444,2.23868067685023 +634,"CCN(CCO)C(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1 +",[C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][P],2.65668,0.740211313024,2.05886046944259 +56237,"CCCN[C@H](C[NH+](C)C)c1cc(C)cc(F)c1 +",[C][C][C][N][C@H1][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2],1.31932,0.773780966547,3.79198369958266 +14184,"O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 +",[O][=S][=Branch1][C][=O][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][S],3.2017,0.690613873235,2.40396896192915 +111963,"O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 +",[O][=C][C@H1][C@H1][C][=C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][N][/N][=C][/C][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],4.8741,0.31358243496,4.42417346088991 +247318,"C[C@@H](C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1)[NH+](C)C +",[C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][#N][=C][Ring1][=C][NH1+1][Branch1][C][C][C],0.97088,0.862854163572,3.61640892147482 +224831,"COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)cs2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=C][Ring2][Ring1][=N],5.5879,0.385980919632,2.27271130947967 +72076,"O=C1CNC(=S)N1c1ccc(OC(F)(F)F)cc1 +",[O][=C][C][N][C][=Branch1][C][=S][N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],1.8063,0.842282271001,2.47596267873917 +32002,"C[C@@H](N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(N2CCOC2=O)cc1 +",[C][C@@H1][Branch2][Ring1][Ring2][N][C@H1][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N],3.2274,0.849760814693,3.19044710742619 +66041,"CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P],4.2418,0.820330761301,1.84494866606171 +149960,"CCCN([C@@H]1CSCCC1(C)C)[C@@H]1CCC[NH2+]C1 +",[C][C][C][N][Branch1][=N][C@@H1][C][S][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1],1.9559,0.847848491666,5.07900503659923 +145153,"O=C(COc1cccc(Cl)c1)N/N=C/c1cc2ccccc2nc1Cl +",[O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][/N][=C][/C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Cl],4.0707,0.400702676293,2.13745123617664 +122053,"CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2)sc2ccccc12 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],4.484,0.622334063208,2.43488890133936 +165553,"O=C(NCc1cc[nH+]c(N2CCCC2)c1)Nc1cnn(CC(F)F)c1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=NH1+1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2],1.8842,0.839578384242,3.42255123617664 +152305,"O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 +",[O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][C][Ring1][P],3.8529,0.216216493636,2.52222312485712 +31110,"CCc1[nH]c([C@H]2C[NH+](C)C[C@@H]2C(=O)N2CCCC2)c(C)[nH+]1 +",[C][C][C][NH1][C][Branch2][Ring1][=Branch1][C@H1][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][NH1+1][=Ring2][Ring1][Ring1],-0.44988,0.808792229835,5.41266019251861 +223575,"COc1cc(F)c(NC(=O)[C@@H]2COc3ccc(F)cc3C2)cc1OC +",[C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C],3.1718,0.908043684074,2.5853409005026 +233448,"Cc1nc(-c2ccc(NC[C@H]3CC[C@@H](C(=O)N(C)C)O3)nc2)[nH]c(=O)c1C +",[C][C][N][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C@H1][C][C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][O][Ring1][#Branch2][N][=C][Ring2][Ring1][C][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch2][C],1.49644,0.834084434409,3.60763662221909 +122752,"O=C(N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1)c1ncccn1 +",[O][=C][Branch2][Ring1][N][N][C@@H1][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1],3.9363,0.749951126846,2.85482436946606 +35008,"CCOc1ccc(CC(=O)Nc2ccc(OC)nc2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C],2.6701,0.883092621483,1.76032362043217 +84951,"CC/C(=C/C(=O)Nc1ccc(CS(C)(=O)=O)cc1)c1ccccc1 +",[C][C][/C][=Branch2][Ring1][#Branch2][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6633,0.792387646488,2.16311684532182 +4103,"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1cc(C)nc2c1cnn2C(C)C +",[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C],3.17232,0.648580309731,3.17970739144986 +18660,"CCc1c(N)nnn1C[C@@H]1CSc2ccccc21 +",[C][C][C][=C][Branch1][C][N][N][=N][N][Ring1][=Branch1][C][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.3122,0.921161252912,3.47665547915979 +175722,"Cc1ccc(S[C@H]2C[C@H](C)OC2=O)c(C)c1 +",[C][C][=C][C][=C][Branch1][=N][S][C@H1][C][C@H1][Branch1][C][C][O][C][Ring1][=Branch1][=O][C][Branch1][C][C][=C][Ring1][#C],3.09954,0.728766667575,3.19148070216297 +155319,"COc1ccc(C)cc1NC(=O)C(=O)NCc1cc[nH+]c(N(C)C)c1 +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=NH1+1][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2],1.13862,0.807692416274,3.03435223952112 +236907,"Cc1cnc2n(c1=O)C[C@@H](C(=O)N1CCNC(=O)C1)CS2 +",[C][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][S][Ring1][P],-0.76798,0.720332539403,3.48627133281176 +81411,"O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)c1ccccc1 +",[O][=C][Branch2][Ring1][P][/N][=C][\S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.779,0.759433112745,3.19997043581297 +80897,"CC[C@@H]1CCC[C@H]([C@H]([NH3+])c2cccc(OC(C)C)c2)C1 +",[C][C][C@@H1][C][C][C][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][NH3+1][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C],3.9732,0.837546953258,3.68166809107631 +162524,"Cc1nc(C[NH+](C)CCCc2n[nH]c(N)c2C#N)nc2ccccc12 +",[C][C][=N][C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][C][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][#N][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],0.7627,0.626031481329,4.11757770904616 +244439,"Cc1ccc([C@@H]([NH3+])[C@@H]2CN(C(C)C)CCO2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][NH3+1][C@@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][O][Ring1][=Branch2][C][=C][Ring1][P],1.38722,0.888415427909,3.59182793252683 +42866,"COCCN(Cc1ccsc1)S(=O)(=O)c1ccc(F)cc1F +",[C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.8636,0.767875892252,2.33006736727503 +239490,"O=C(NCc1cccs1)N1CCN(c2nc3ccc(F)cc3s2)CC1 +",[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S],3.5287,0.74308822514,2.24296735841057 +144670,"O=C([O-])[C@H](F)SCC1CCCC1 +",[O][=C][Branch1][C][O-1][C@H1][Branch1][C][F][S][C][C][C][C][C][C][Ring1][Branch1],0.9553,0.673726588263,3.7951369400195 +64530,"CC[C@@H](C)N1C(=O)c2ccc(C(=O)Nc3nnc(C(C)C)s3)cc2C1=O +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][=C][Ring1][P][C][Ring2][Ring1][Branch1][=O],3.3083,0.798771018221,2.82594534478172 +182863,"Cn1cc([C@@](C)(O)C/[NH+]=C/c2cc(Br)ccc2O)cn1 +",[C][N][C][=C][Branch2][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][/NH1+1][=C][/C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][=N][Ring2][Ring1][Ring1],0.2954,0.718114113096,4.10319033484227 +77673,"COc1cccc(COC(=O)CN(C)C(=O)c2ccccc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],2.5106,0.768003176931,1.7666157493052 +248586,"CCNC(=O)NC(=O)C[NH+](C)CCOc1ccccc1 +",[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.5742,0.651734807763,3.46861831686025 +169352,"[NH3+]CCc1n[nH]c(C2CCCCC2)n1 +",[NH3+1][C][C][C][=N][NH1][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][O],0.6368,0.756237788704,3.38626294966962 +66550,"Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cnc2N2CCCC2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2],1.46294,0.858485765252,2.60460641254059 +22021,"CC(=O)C1=C([O-])c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(Cl)cc1 +",[C][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch1][N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][/C][Ring1][=N][=N][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.043,0.625622127261,2.93638455224177 +86246,"Cc1ccc(-c2noc(-c3cccn3CC(=O)NCc3cccc(C(F)(F)F)c3)n2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][N][C][=N][O][C][Branch2][Ring1][P][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],4.84872,0.445072881971,2.37060772718038 +143902,"Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc(F)c1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.42112,0.610317938182,2.02993961259473 +16070,"O=C(NC[C@H]1CC[C@@H](C(=O)[O-])O1)c1cccn1C1CC1 +",[O][=C][Branch1][P][N][C][C@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1],-0.1497,0.836824419951,3.70324907115712 +174980,"C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1 +",[C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1],3.2458,0.716647521576,2.1213065831242 +9559,"CCN(CC)C(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2)CC1 +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],3.5227,0.843506813729,1.9367667754319 +70774,"C[C@@H](CS(C)(=O)=O)N(C)C(=O)NCc1ccccc1C[NH+]1CCCC[C@H]1C +",[C][C@@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C],1.2184,0.736787653459,4.41856453610917 +166040,"NC(=O)c1cccc(CS(=O)(=O)C[C@@H](O)Cn2cccn2)c1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring1],-0.0421,0.763434058324,2.93263449872402 +4927,"CC1=NN(C(=S)Cc2ccccc2)[C@@](C)(O)C1 +",[C][C][=N][N][Branch1][=C][C][=Branch1][C][=S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][S],2.3466,0.816930457524,3.22881809793176 +6482,"Cc1sc2nc(CS[C@H](C)C(=O)N(Cc3ccccn3)c3ccc(F)cc3)[nH]c(=O)c2c1C +",[C][C][S][C][N][=C][Branch2][Ring2][C][C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][N][C][=Ring2][Ring1][#C][C],4.99064,0.384663292332,3.11937141160284 +216438,"Cc1ccccc1-n1cc(CN(C)C(=O)[C@H]2CCCCC[NH+]2C)cn1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][C][NH1+1][Ring1][#Branch1][C][C][=N][Ring2][Ring1][C],1.59642,0.925913891009,3.98020395939628 +84191,"CN(CC(=O)Nc1ccc(Oc2cccnc2)nc1)C(=O)c1ccccc1 +",[C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.9796,0.721443797165,2.07113187899779 +21642,"C[C@H](NCc1cccc(N(C)C)[nH+]1)c1ccc(S(=O)(=O)N(C)C)cc1 +",[C][C@H1][Branch2][Ring1][C][N][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=NH1+1][Ring1][=Branch2][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N],1.6678,0.819240017542,3.61332421659826 +221469,"CCOc1ccc2nc(NC(=O)c3cccc(NC(C)=O)c3)sc2c1 +",[C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],3.9057,0.703124674458,1.90056217875519 +116441,"COc1ccc(F)c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=C][=C][Ring2][Ring1][Branch2],4.3977,0.678552691935,1.92764591358008 +97487,"COc1ccc([C@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@@H]32)cc1O +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@H1][C][=C][C][C@@H1][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O],4.9898,0.699588379376,3.38366479593143 +118604,"Cc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)nc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][N][=C][Ring2][Ring1][Ring2],3.66996,0.834150596769,2.21569401831015 +120958,"O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nnc2ccccn12)c1cccs1 +",[O][=C][Branch2][Ring2][=Branch1][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],2.9296,0.355819570504,2.88338216192413 +160992,"CC(=O)Nc1c(C)cc(NC(=O)NCC[C@@H](O)C(C)C)cc1C +",[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C],2.79034,0.645225340378,2.68971648828159 +122832,"CC[C@]1(c2ccc(OC[C@@H]3CCCO3)cc2)Nc2ccccc2C(=O)N1Cc1ccco1 +",[C][C][C@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][=C][C][=C][O][Ring1][Branch1],5.1683,0.536745133289,3.46684698215508 +231067,"CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1 +",[C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][Ring2][Ring1][=Branch2],2.7246,0.768012810112,2.14212946773959 +1024,"O=C(/C=C/c1cc(Br)cs1)Nc1ccc(Cl)nn1 +",[O][=C][Branch1][=N][/C][=C][/C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1],3.6059,0.843624476124,2.66559913639916 +171206,"CC1CCN(C2=[NH+][C@H]3[C@@H](C([O-])=NC(=O)N3C)N2CCSc2nc3ccccc3[nH]2)CC1 +",[C][C][C][C][N][Branch2][Ring2][#Branch1][C][=NH1+1][C@H1][C@@H1][Branch1][=C][C][Branch1][C][O-1][=N][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring2][Ring1][=C],-0.342,0.651856054524,4.53505914877171 +89941,"CCOC(=O)c1cn([C@@H](C)c2cnn(C)c2)cc(Oc2ccccc2)c1=O +",[C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][#C][C@@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O],3.1601,0.616997069031,3.06113874935657 +204785,"[NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-] +",[NH3+1][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],-1.7049,0.617540047545,3.80863556818093 +91014,"CC[C@H]([NH3+])c1ccc(O[C@H]2CCO[C@@]3(CCSC3)C2)cc1 +",[C][C][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch2][Ring1][C][O][C@H1][C][C][O][C@@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][C][=C][Ring1][P],2.8131,0.924049720506,4.82398511566187 +48174,"Cc1cc(C)c(NCc2cc(=O)n3cc(Cl)ccc3n2)c(C)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1],3.88526,0.767811603573,2.32682294605076 +83002,"C[C@@H](CS(C)(=O)=O)N(C)C(=O)N[C@H](c1ccccc1)c1ccccn1 +",[C][C@@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],2.2455,0.857743493302,3.12389203702594 +168955,"C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)c1ccc(F)c(F)c1 +",[C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],3.0552,0.882171010309,2.72487074104721 +167409,"CC(C)(C)OC(=O)N1CCC(O)(c2ccccc2)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],2.9051,0.851187384376,2.06122376741941 +154272,"[O-]c1cc(CNc2ccc(F)cc2)nc2nc(-c3ccccc3)nn12 +",[O-1][C][=C][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Branch2][Ring1][O],2.6161,0.618715953091,2.57764976093955 +159709,"O=C(CCn1cc([N+](=O)[O-])cn1)NC1CCCCCC1 +",[O][=C][Branch1][P][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][N][C][C][C][C][C][C][C][Ring1][#Branch1],2.0204,0.509775259246,2.21036680753719 +31389,"COC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccccc2)nc2ccccc12 +",[C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],2.4094,0.732188971955,2.91852045753704 +107501,"CCCc1cc(OCC(=O)[O-])nc(Nc2cccc(Cl)c2Cl)n1 +",[C][C][C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][Ring2],2.6082,0.819225121346,2.8290705422046 +14303,"COCC(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccc(F)cc1 +",[C][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.0473,0.741117836958,2.41828995173305 +241549,"O=C([O-])CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 +",[O][=C][Branch1][C][O-1][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.9342,0.779935940076,2.32599032242438 +184238,"COc1cccc(C[NH+]2CCC(CN3CCCCC3=O)CC2)c1OC(C)C +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1][O][C][Branch1][C][C][C],2.2898,0.796629763368,3.43666202577408 +195176,"COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OC +",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][Branch1][C@@H1][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][P][O][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][N][O][C],4.6417,0.713626553333,3.16454327485376 +129529,"O=C(c1nnc2ccccc2c1[O-])N1CCCC[C@@H]1CCc1ccccc1 +",[O][=C][Branch1][S][C][=N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O-1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.3309,0.702555879137,2.96545357024521 +107780,"CCCN(CC(C)(C)C[NH3+])[C@H](C)C#N +",[C][C][C][N][Branch1][O][C][C][Branch1][C][C][Branch1][C][C][C][NH3+1][C@H1][Branch1][C][C][C][#N],0.87858,0.699133394974,4.34052211814996 +112140,"COc1ccc2c(c1)=[NH+]C(=O)[C@@H](CN(C)C(=O)CC(C)C)C=2 +",[C][O][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=NH1+1][C][=Branch1][C][=O][C@@H1][Branch1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=Ring1][P],-1.1632,0.78622856181,4.06003873579842 +123491,"N#C/C(=C\c1ccc(C#Cc2ccccc2)s1)C(=O)c1cccs1 +",[N][#C][/C][=Branch2][Ring1][Branch1][=C][\C][=C][C][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],4.99928,0.277926204951,2.71644313366035 +219496,"O=c1c(N[C@H]2CCC[NH2+]C2)nccn1-c1ccccc1 +",[O][=C][C][Branch1][#Branch2][N][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=N][C][=C][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.3702,0.86634777404,3.64847675418563 +143243,"C[C@@H](NC(=O)c1ccc(Br)nc1)C(=O)N(C)C +",[C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],1.0506,0.860383441025,2.6462250373753 +140358,"CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(Cl)c1 +",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.3417,0.789865702027,2.16886209590515 +127527,"O=C(N/N=C/c1cccnc1)[C@H]1C=C(c2cccs2)N=N1 +",[O][=C][Branch1][N][N][/N][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][#Branch2],2.4687,0.694190863114,3.58806282038379 +118131,"Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@@H](NCc1ccon1)C2 +",[C][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S][C][C][C@@H1][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][=N],2.1243,0.683750174652,3.13213283780424 +182807,"Cc1ccc2[nH]cc(CCNC(=O)Nc3cccc(F)c3)c2c1 +",[C][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],3.97962,0.647113209744,1.95046284989691 +213103,"CC[NH2+]Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 +",[C][C][NH2+1][C][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][=N],3.3367,0.891050588885,3.22843581260979 +82406,"O=C(C[NH+]1CCCC1)Nc1ccccc1Br +",[O][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],1.0663,0.866470652055,3.60183074959582 +239149,"O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cc(-c4ccccc4)no3)cc2[nH]1 +",[O][=C][NH1][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2],2.9053,0.577588506931,3.16719931309972 +179246,"Cc1nnc(NCC2([NH2+][C@@H](C)c3ccccc3)CCOCC2)s1 +",[C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][C][Branch1][=C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][#C][S][Ring2][Ring1][=Branch1],2.13222,0.853113369483,3.835337907039 +218590,"Cc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C],4.13932,0.863647913469,2.15769363537336 +22498,"Cc1cc(C(F)(F)F)nc(SCC(=O)c2ccc3c(c2)OCO3)n1 +",[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],3.50752,0.463881812909,2.39888171328967 +167505,"O=C(N1CC[NH+](CCO)CC1)N1c2ccccc2Sc2ccccc21 +",[O][=C][Branch1][=C][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],1.6021,0.866960840786,3.51667125725146 +48222,"CC(C)CC(=O)Nc1ccnn1C1CCN(c2ccnc(N)n2)CC1 +",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][C][Ring1][=N],2.0814,0.8652910355,2.57553487648 +219178,"C[C@@H](C1CC1)N(C(=O)NCCCc1ccccc1)C1CC1 +",[C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],3.5917,0.744274078178,2.60567472264227 +205041,"CCCCCn1c(=O)c2ccccc2n2c(Cn3nnc(-c4ccccc4)n3)nnc12 +",[C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=N][N][=C][Ring2][Ring1][#Branch2][Ring1][P],2.9362,0.376640286487,2.49092382194559 +66673,"CCC([NH3+])(CC)c1ncc(-c2cnccn2)[nH]1 +",[C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][NH1][Ring1][O],1.1239,0.839144967516,3.61135119722517 +31459,"O=C(NCc1cnn2ccccc12)c1cccc(-n2cnnn2)c1 +",[O][=C][Branch1][S][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O],1.24,0.618296076814,2.39321308568016 +86740,"CCN(CC)c1cc(C)c2cc(NC(=O)COc3ccc(F)cc3)ccc2[nH+]1 +",[C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][C][=NH1+1][Ring2][Ring1][#Branch1],3.96512,0.64962233251,2.95774035868408 +181884,"Cc1ccc(SCC(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1],3.73604,0.81816220452,1.88250762916484 +17572,"CCN(C(=O)c1cccc(OCC(F)F)n1)c1ccncc1 +",[C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1],2.7872,0.818253744039,2.58848961028849 +171562,"CC1(C)NC(=O)N(CCCN2CCc3cc(F)ccc3C2)C1=O +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][Ring2][Ring1][Branch1][=O],1.9043,0.86786879532,2.37377871528152 +116492,"CC(C)[C@H](NC(=O)N1CCC[C@@H]1c1ccccc1)c1nc2ccccc2[nH]1 +",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],4.8067,0.669026779574,2.9420045038759 +217194,"C#CCN1CCN(C(=O)N[C@@H](C)c2ccc(-c3ccncc3)cc2)CC1 +",[C][#C][C][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][#Branch1],2.77,0.85964931094,2.68624025269071 +176653,"C1CCC[NH+](C[C@H]2CCC[NH2+]2)CC1 +",[C][C][C][C][NH1+1][Branch1][=Branch2][C][C@H1][C][C][C][NH2+1][Ring1][Branch1][C][C][Ring1][=N],-0.8289,0.585212629215,5.99585761382759 +165249,"CCCCCNC(=O)N(C)Cc1ncnn1C +",[C][C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C],1.1467,0.766928014087,2.37506396318262 +225217,"c1ccc(-c2ccn(Cc3ccon3)n2)cc1 +",[C][=C][C][=C][Branch2][Ring1][C][C][C][=C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][N][=Ring1][O][C][=C][Ring1][P],2.5864,0.686003224521,2.28096522437449 +105943,"C=CCNC(=O)NCC(=O)Nc1cccc2cccnc12 +",[C][=C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],1.6585,0.7361860795,2.11237823581678 +133553,"COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nc2ccccc2s1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],4.4519,0.651084519408,2.54883731678105 +128887,"CCC[C@@]1(C)NC(=O)N(CC(=O)c2ccc(CC)cc2)C1=O +",[C][C][C][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][C][=O],2.5423,0.647265017762,2.61937873579842 +206905,"C[C@@H](OC(=O)c1ccc(C(=O)N(C)C)cc1)c1nccs1 +",[C][C@@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][=N][C][=C][S][Ring1][Branch1],2.7629,0.810412127612,2.6226023942693 +61026,"Cc1ccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)c(F)c1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][=C][Ring2][Ring1][Ring1],2.62342,0.891074037405,2.37428336335222 +199487,"Cc1cn2c(=O)c(C(=O)N3C[C@H]4OCCN(C)[C@@H]4C3)cnc2s1 +",[C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][O][C][C][N][Branch1][C][C][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2][=C][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1],0.21942,0.764698487693,3.71811997181644 +114628,"CCOC(=O)c1c(NC(C)=O)sc2c1CC[C@H](Sc1ccccc1)/C2=N\O +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][=C][Ring1][=Branch2][C][C][C@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Ring1][=N][=N][\O],4.1686,0.426350005123,3.27487781818248 +92842,"CC[C@@H](C)n1ncc(C(=O)NNC(=O)c2ccnc(N(C)C)c2)c1C1CC1 +",[C][C][C@@H1][Branch1][C][C][N][N][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1],2.2673,0.7628009716,3.15573506186341 +223734,"O=S1(=O)CC[C@H]([C@@H](Br)Cc2nc3ccccc3o2)C1 +",[O][=S][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][Br][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring2][Ring1][C],2.5685,0.801490820641,3.40894247570046 +76537,"CC[C@@H]1C[NH2+]CC[C@]12CC[NH+](C(C)C)C2 +",[C][C][C@@H1][C][NH2+1][C][C][C@][Ring1][=Branch1][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2],-0.3369,0.647486672802,6.86300496892463 +123401,"CCNc1cc[nH+]cc1S(=O)(=O)[N-]c1ccc(C)[nH+]c1C +",[C][C][N][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][C][C][NH1+1][=C][Ring1][#Branch1][C],1.75754,0.91922108961,5.1855054241457 +173816,"Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)CCS(C)(=O)=O +",[C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],2.04062,0.823172009633,1.98866357322079 +137341,"COC(=O)Cc1nc(-c2cc(F)cc(Br)c2)no1 +",[C][O][C][=Branch1][C][=O][C][C][=N][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][=N][O][Ring1][=N],2.3537,0.814377559558,2.32716004137653 +70293,"Cc1ccc(C(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1],4.67722,0.770449792561,2.48690648025683 +233279,"CCCNC(=O)CN(C)c1ccc([C@H](C)O)c(O)c1 +",[C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C@H1][Branch1][C][C][O][C][Branch1][C][O][=C][Ring1][#Branch2],1.4079,0.73522476697,2.78502169770179 +72601,"C[C@@H](Sc1nc2ccccc2s1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F +",[C][C@@H1][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F],3.9491,0.447720659353,2.71479759783054 +168434,"O=C(NCc1cccc(OCC(F)F)n1)Nc1cccnn1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][N][C][=C][C][=C][N][=N][Ring1][=Branch1],1.8372,0.855328719644,2.62575852202192 +8850,"O=C1CN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c2ccccc2N1 +",[O][=C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][Ring1][#C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=N],3.1103,0.549096242886,2.44721143326869 +34670,"O=C(Nc1nc(-c2ccc(Cl)s2)cs1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 +",[O][=C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][S][Ring1][O][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S],4.7035,0.542406627257,2.77678959234533 +90435,"CSc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccccc2F)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][P][C@@H1][C@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][N],2.0681,0.665343980271,3.87577401937921 +11453,"CCc1nc2n(n1)CCC[C@H]2NC(=O)COc1cc(C(C)C)ccc1C +",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C],3.30242,0.847078923092,3.03324636438723 +155714,"CCCOc1ccc(OCC(=O)Nc2ncc(C)s2)cc1 +",[C][C][C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][P],3.25782,0.838769998124,1.92708438966294 +187207,"CCc1ccc(NC(=O)c2ccc(C)nc2)cc1[N+](=O)[O-] +",[C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],3.11292,0.681601143814,1.98422452228893 +55860,"O=S(=O)(NCCOc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],3.4396,0.605532006684,1.95774488049756 +241924,"CC(C)COc1ccccc1C(=O)Nc1ccc(Cl)nc1 +",[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],4.0221,0.818356558184,1.87800137792891 +182365,"CSC[C@H](C)N(C)C(=O)NCCc1c(C)[nH]c2ccccc12 +",[C][S][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.41172,0.839659609145,2.99353033731166 +74921,"CC(C)CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O +",[C][C][Branch1][C][C][C][C][NH2+1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O],-1.2462,0.658961285641,4.84607467226864 +148164,"COc1ccc([C@@H]2CN(C(=O)c3nn(C)c(C)c3Cl)C[C@H]2[NH+](C)C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl][C][C@H1][Ring1][#C][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2],1.14322,0.880126869997,3.89567733727702 +4970,"CC(C)c1cc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)on1 +",[C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring2][Ring1][Ring1],2.218,0.890299687078,4.57431542416123 +6634,"Cc1ccc(-n2nnc(C(=O)O[C@@H](C)c3nccs3)c2C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][O][N][N][=N][C][Branch1][P][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][#C][C][C][=C][Ring2][Ring1][=Branch1],3.25864,0.676335415477,2.89754083205887 +64479,"COc1ccc2c(c1)N(S(=O)(=O)CC1CCC1)CCO2 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C][O][Ring1][#C],2.0239,0.857146087744,2.42452238879803 +200810,"CCCNC(=O)CNC(=O)N[C@H](CC)c1ccc(C)c(F)c1 +",[C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2],2.41062,0.723785961238,2.5204018127215 +205668,"Cc1c(C(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cccc1[N+](=O)[O-] +",[C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],0.79482,0.659412562885,4.95338818462723 +101797,"O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](c1ccccc1)C1CC1 +",[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],4.1994,0.768669553727,2.4402137164708 +130842,"C[C@@H](CCc1ccccc1)Nc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-] +",[C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1],2.4114,0.590835578351,3.45433809884456 +191816,"CNS(=O)(=O)c1cc(C(=O)NC[C@]2([NH+](C)C)CCC[C@H](C)C2)c(C)o1 +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring2],0.31932,0.68586185723,4.38534128576552 +22755,"O=C([O-])[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1C1CCS(=O)(=O)CC1 +",[O][=C][Branch1][C][O-1][C@H1][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH1+1][Ring1][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2],-1.4705,0.714930806587,5.35326629590065 +101085,"Cc1ccc(Cl)cc1OCc1ccc(C[NH2+]C2CC2)cn1 +",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][Branch2][C][NH2+1][C][C][C][Ring1][Ring1][C][=N][Ring1][O],2.84822,0.884580184359,3.05759515889371 +213522,"O=C1c2ccccc2[C@H](O)N1Cc1ccccc1 +",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3335,0.874452947812,2.28430991702962 +239071,"O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CC1 +",[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1],4.2864,0.644695007456,2.42802278457956 +171095,"CC(=O)N1CCCc2cc(NC(=O)NCC(C)(C)c3ccncc3)ccc21 +",[C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2],3.48,0.850774058794,2.40722535455057 +19076,"O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCc2ccccc2C1 +",[O][=C][Branch2][Ring1][=C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],3.4347,0.68657031318,2.56179946173587 +150779,"C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2cc3ccccc3s2)CC1 +",[C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S],3.2015,0.855420136022,2.8872516878975 +185534,"O=C(Nc1nnn[n-]1)c1cc(Cl)c2c(c1)OCCCO2 +",[O][=C][Branch1][=Branch2][N][C][=N][N][=N][N-1][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2],0.8958,0.891007858389,3.47419112695642 +216619,"Cc1sc(=O)n(CCC(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)c1C +",[C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][=Branch1][C][C][=Ring2][Ring1][Ring2][C],0.19474,0.884730999468,5.34676422498032 +203675,"O=C(C[NH+]1CCc2ccccc2C1)Nc1ccccc1F +",[O][=C][Branch1][S][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.4054,0.88727646175,3.51154543031748 +151651,"COc1cccc(CN2CCN(C(=O)c3ccc(Cl)cc3F)CC2)c1OC +",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1][O][C],3.4543,0.764528319187,1.99322535455057 +86333,"CCn1c(CC2CC[NH+](Cc3cn[nH]c3C(=O)[O-])CC2)nn(C)c1=O +",[C][C][N][C][Branch2][Ring1][=Branch2][C][C][C][C][NH1+1][Branch1][=C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][#C][=N][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O],-2.2741,0.64780851267,4.36460332408873 +101643,"Cc1cccc2c1NC1(CC[NH+]([C@H]3CCC[C@@H](C)C3)CC1)NC2=O +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][Branch1][C][C][NH1+1][Branch1][N][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][N][C][Ring2][Ring1][C][=O],2.10402,0.742208756223,5.03878938478878 +47958,"CCc1nn(C)cc1CNC(=O)Nc1cc(C)ccc1-n1cc(C)cn1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1],3.10674,0.731190256918,2.59778122813595 +230817,"CC(C)c1cccc(NC(=O)C2CCOCC2)c1 +",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C],3.1751,0.877780103057,1.85865614997381 +244593,"O=C(Nc1nc(C2CC2)cs1)[C@H]1C[C@@H]2C=C[C@H]1C2 +",[O][=C][Branch1][S][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1],3.1712,0.836048446725,4.29460809803419 +133991,"C#CCNCC(=O)N[C@H](C)Cc1ccco1 +",[C][#C][C][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1],0.5496,0.554094830957,2.99270385396 +40125,"Cn1cc[nH+]c1CN1CCC(c2nc(-c3ccccn3)no2)CC1 +",[C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P],1.6638,0.735249131421,3.33254201309078 +115920,"Cc1ccnc([C@@]2(C)CCCN2C(=O)Cc2ccccc2)n1 +",[C][C][=C][C][=N][C][Branch2][Ring1][Branch2][C@@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1],2.86532,0.867825741448,3.02887917535886 +28189,"CCCOC[C@H]([NH2+]C)[C@H]1CC[C@H](CC)C1 +",[C][C][C][O][C][C@H1][Branch1][Ring1][NH2+1][C][C@H1][C][C][C@H1][Branch1][Ring1][C][C][C][Ring1][#Branch1],1.8011,0.647099736418,4.42595794196132 +28389,"Cc1nc2nc(SCC(=O)NCc3cccs3)nn2c(C)c1Cc1c(F)cccc1Cl +",[C][C][=N][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],4.59444,0.378064709773,2.65941699031568 +67907,"CC(C)(C)OC(=O)N1CCC(c2c(C(=O)[O-])cnn2-c2ccccc2)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],2.3503,0.828374380418,2.58075057722264 +123205,"COCCOC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](c1ccccc1)C3 +",[C][O][C][C][O][C][=Branch1][C][=O][C][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S],2.9892,0.50478053171,2.96014651301792 +248089,"CC[C@H](C)[C@@H](NC(=O)c1c[nH]c2ccc(F)cc12)C(N)=O +",[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][N][=O],1.9368,0.790220447868,2.89284551967964 +1202,"O=C(COC(=O)c1ccnnc1)Nc1ccc(C(F)(F)F)cc1 +",[O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.2909,0.873968669242,2.13158784989691 +115194,"COc1ccc(-n2c(C)cc(-c3nc(C(C)(C)NC(C)=O)no3)c2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][=O][=N][O][Ring1][N][=C][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][=Branch2],3.52394,0.727736178493,2.5516307435428 +138399,"COC(=O)c1cc(Br)ccc1S(=O)(=O)/N=c1\[nH]cccc1C +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][\NH1][C][=C][C][=C][Ring1][=Branch1][C],2.16182,0.823351093051,2.8545672033406 +91647,"CCC[C@H]1CN(Cc2nc(C)c(C)s2)[C@@](C)(CC)C[NH2+]1 +",[C][C][C][C@H1][C][N][Branch1][#C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][Ring1][C][C][C][NH2+1][Ring1][P],2.47634,0.904526310968,4.64444200822006 +237511,"COc1ccc(CC[NH2+][C@H]2C[C@H](C)[NH+](C)C[C@@H]2C)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][NH2+1][C@H1][C][C@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][Branch2][C][C][=C][Ring2][Ring1][C][O][C],0.1213,0.804347081805,5.00863693191683 +117534,"CO[C@H](C)C(=O)N[C@@H](C)c1ccc(NC(=O)c2ccncc2)cc1 +",[C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],2.546,0.852669376839,2.65933456425628 +70710,"O=C(Nc1ccc(C(=O)N(Cc2ccco2)Cc2ccco2)cc1)c1ccco1 +",[O][=C][Branch2][Ring2][Branch1][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1],4.5605,0.47764665247,2.20804356405516 +4557,"CCO[C@H]1C[C@H](NC(=O)Nc2cnccc2C)C1(C)C +",[C][C][O][C@H1][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][Branch1][C][C][C],2.71512,0.884927309882,3.2563021480802 +157035,"COc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(C)(C)CN2CC(=O)N1CCCC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],3.216,0.730366023762,2.42471484418595 +9041,"CC(C)[C@@H](CS)COc1ccc(C#N)cc1 +",[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][S][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],3.13908,0.784576700418,2.80316797983413 +233578,"CCC[NH2+][C@@H]1CCC[C@@H]([NH+](C)CC(C)C)C1 +",[C][C][C][NH2+1][C@@H1][C][C][C][C@@H1][Branch1][O][NH1+1][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][N],0.4417,0.67221129285,5.99127070110313 +155954,"CCc1ccc(CNC(=O)C[C@H]2C(=O)NCC[NH+]2Cc2cccc3ccccc23)nc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][C@H1][C][=Branch1][C][=O][N][C][C][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][=N],1.387,0.549626391406,3.94643313321424 +9909,"O=C1N[C@]2(COC3(CCN(C(=O)c4ccncc4)CC3)C2)Nc2ccccc21 +",[O][=C][N][C@][Branch2][Ring1][S][C][O][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][Ring2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],2.0285,0.797195563217,4.02591959491244 +68154,"CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1 +",[C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C],1.8083,0.431940765419,2.35504792350363 +68373,"CC(=O)NC[C@@H]1CCCN(C(=O)CCc2ccc(-c3ccccc3)o2)C1 +",[C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring2][Ring1][Branch1],3.2539,0.851979266385,2.59343409884456 +228889,"CCc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2],4.7442,0.553355871255,2.34809966004728 +52140,"COC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1OC +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C],2.7427,0.854364656628,1.65410323451229 +100385,"CCC1(CC)[C@@H](OC)C[C@H]1[NH2+][C@@H](C)c1cccc(NC(C)=O)c1 +",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][Ring1][O][C][C][C@H1][Ring1][Branch2][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2],2.8631,0.80567255407,4.31307558514222 +45324,"N#CCC(=O)c1ccc(F)cc1F +",[N][#C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.06118,0.657883706315,2.17447491484399 +58888,"COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][N][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],3.585,0.626786544764,2.12411121701921 +7527,"CSc1ccc(-c2nc(CN3CCO[C@H](C[NH3+])C3)c(C)o2)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][=C][C][N][C][C][O][C@H1][Branch1][Ring1][C][NH3+1][C][Ring1][Branch2][=C][Branch1][C][C][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1],1.81462,0.850840271869,3.32419179494214 +111496,"CC(C)(C)OC(=O)Oc1ccc(I)nc1Br +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][I][N][=C][Ring1][#Branch1][Br],3.7626,0.397460148092,2.86589133249119 +84410,"COC(=O)CCNC(=O)c1ccccc1Nc1cccc(C)c1C +",[C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],3.33994,0.784379672131,1.87245507723916 +32586,"Cc1cc(=O)n(C)cc1NC(=O)[C@]1(C)CCCc2ccccc21 +",[C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],2.92642,0.918825632296,3.13461880543165 +213343,"[NH3+][C@]1(Cc2cc(F)cc(Br)c2)CCc2ccccc2C1 +",[NH3+1][C@][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],3.3003,0.857084064572,3.41650550598691 +155794,"CN(CCC#N)C(=O)[C@@H]1CCCCN1C(=O)c1ccccc1 +",[C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.05338,0.858355310153,2.52832717252299 +189697,"O=c1[nH]c2ccccc2nc1/C=C/c1cccc(F)c1 +",[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.2326,0.761467902765,2.15284789088215 +9504,"CC[C@@H]1CCCCN1C(=O)c1cc(-c2cnn(C)c2)nc2c(C)c(C)ccc12 +",[C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring2][Ring1][C][Ring1][Branch2],4.65684,0.638488837003,2.90516475384882 +123783,"Cc1nc(SCCCSCC#N)oc1C +",[C][C][N][=C][Branch1][=Branch2][S][C][C][C][S][C][C][#N][O][C][=Ring1][=N][C],3.03042,0.560384102416,3.04522872319952 +160607,"CN(Cc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1Cl +",[C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.4389,0.842349427066,1.93475212245646 +173592,"O=C(NCCCc1ccccc1)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1 +",[O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1],4.2481,0.559536633464,2.06894630715269 +9779,"CO[C@H](C)C(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 +",[C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C],1.4161,0.931950842156,2.57255058079173 +181703,"CCN1C(N)=[NH+]C[C@@]12CCO[C@@H](C)C2 +",[C][C][N][C][Branch1][C][N][=NH1+1][C][C@@][Ring1][=Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1],-1.3451,0.579059310177,5.42635746492156 +158427,"O=C(Nc1ccc(Cl)cc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],4.2368,0.774088263857,2.53013035105205 +204904,"CC(C)CCC(=O)NNC(=O)CSc1nncs1 +",[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1],1.2138,0.614410236283,2.47635234906884 +121259,"C[S@](=O)c1ccc(CNC(=O)c2ccc(Cl)nc2Cl)cc1 +",[C][S@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C],3.0558,0.858292564794,2.74760929082102 +44874,"O=C(Cc1ccccc1)NN1C(=O)/C(=C/C2=c3ccccc3=[NH+]C2)SC1=S +",[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][/C][=Branch1][#C][=C][/C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][S][C][Ring1][S][=S],-0.4308,0.566482246083,3.33722418669009 +148046,"CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N/c1ccc(Cl)c(Cl)c1 +",[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][/C][Ring1][P][=N][/C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],5.2369,0.681230968328,2.89679457121892 +152924,"COc1ccccc1NC(=O)NCCNc1cnccn1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1],1.7188,0.709499555315,2.01947186759484 +218072,"Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1C(=O)c3ccccc3C1=N2 +",[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C@H1][Branch1][P][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O-1][C@@H1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][=C],1.1446,0.445939732296,3.93792316501477 +109061,"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)NCC#Cc1ccccc1 +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6405,0.729775938278,2.94775102135093 +637,"Cc1ccc(-c2cccc(F)c2C(=O)[O-])c(C)c1 +",[C][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][P],2.47304,0.811896288838,2.31592092049741 +8847,"COc1ccc([C@@H](C)N(C)C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][=N][C][=C][Ring2][Ring1][=Branch2],3.55662,0.674352879565,2.67273241737276 +164976,"O=C(c1cccnc1)N1CCc2nc(C3CCN(C(=O)[C@@H]4CC=CCC4)CC3)[nH]c(=O)c2C1 +",[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][=C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][=C][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2],2.4257,0.728805713097,3.33506527016363 +41639,"Cc1cc(=O)[nH]c(-c2ccc(N[C@H](C)c3nc4ccccc4[nH]3)nc2)n1 +",[C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2],3.18972,0.519161517215,3.05707348345994 +172020,"COCc1ccccc1C(=O)N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 +",[C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][Ring1],4.1606,0.603695436632,2.53730677452176 +218607,"CCOc1cc(C)c(C)cc1-c1[nH]ncc1C=O +",[C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][NH1][N][=C][C][=Ring1][Branch1][C][=O],2.90474,0.83417630415,2.48406742599191 +247207,"CC[C@@H]([NH2+]C[C@@]1(O)CCOC1)c1cccc(Br)c1 +",[C][C][C@@H1][Branch1][=N][NH2+1][C][C@@][Branch1][C][O][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],1.615,0.874720532259,4.30574621306982 +236877,"O=C(N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1ccc(=O)oc1 +",[O][=C][Branch2][Ring1][Branch1][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][=O][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1],1.3762,0.90504239817,3.35269867004129 +147023,"CC(C)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1 +",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S],3.0867,0.776610188091,2.14032390758922 +39555,"O=C(CN1CC[NH+](Cc2cccc(O)c2)CC1)Nc1ccncc1 +",[O][=C][Branch2][Ring1][Branch2][C][N][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=C][N][C][=C][C][=N][C][=C][Ring1][=Branch1],0.1264,0.749155981131,3.2372958809131 +68155,"COC(=O)c1cc(N[C@@H]2CC(=O)N(C)C2)ccc1[N+](=O)[O-] +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],1.024,0.512036815604,2.80196855369971 +171990,"Cc1nc2ccc(NCc3nc([C@H](C)OCC(C)C)no3)cc2s1 +",[C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=N][C][Branch1][N][C@H1][Branch1][C][C][O][C][C][Branch1][C][C][C][=N][O][Ring1][N][C][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1],4.33342,0.657490562117,3.10926211925327 +138402,"CCC[C@@H]1C[C@@H]1NC(=O)CCc1ccc2c(c1)OCO2 +",[C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.6527,0.864778614726,2.98450835497675 +209101,"C[C@H]1CN(C(=O)c2ccc(NC(=O)C3CC=CC3)cc2)C[C@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][=C][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1],2.8407,0.862003424686,2.95524413405435 +202706,"CCn1c(=O)[nH]c2cc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)ccc2c1=O +",[C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=O],0.7225,0.751727406559,3.22149772158512 +174921,"CCOC(=O)Nc1ccc2nc(N3CCCCCC3)sc2c1 +",[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][S][C][Ring1][N][=C][Ring1][S],4.2451,0.88180039337,2.05319667449445 +171086,"CCc1ccc([C@@H](C)NC(=O)CS(=O)(=O)c2ncc[n-]2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N-1][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],1.2523,0.875090616557,3.61804635244407 +59382,"Cn1nc(C2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n(C2CC2)c1=O +",[C][N][N][=C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][#Branch2][=O],1.4627,0.808665533794,3.11505023096664 +226552,"[NH3+]CC1CCC(C(=O)NCc2cc3c(s2)CCC3)CC1 +",[NH3+1][C][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C],1.9013,0.880396791912,2.93896088822963 +212726,"CC[NH2+]Cc1c[nH]nc1-c1cc(C)c(F)c(C)c1 +",[C][C][NH2+1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][=Branch2],1.91594,0.857835751956,3.86594957983807 +22139,"CCOc1ccc(/C=N/NC(=O)CO)c2ccccc12 +",[C][C][O][C][=C][C][=C][Branch1][#Branch2][/C][=N][/N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],1.6809,0.647557384137,2.10377814356958 +4900,"CCc1nn(C)cc1CNc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C],3.2828,0.877736622502,2.79173642337648 +189435,"Cc1cc(C(=O)CSc2nccn2C)c(C)n1Cc1ccc(F)cc1 +",[C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][Branch1][C][C][N][Ring1][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.00084,0.476966341045,2.21141563178104 +15204,"C[C@@H](C(=O)Nc1cccc(C#Cc2cccs2)c1)n1cnc2ccccc21 +",[C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][#C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],4.6973,0.507339403796,2.88177547871648 +132119,"C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 +",[C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][N],2.7664,0.657233084053,3.67728479596524 +204564,"Cc1cc(C)n2c(CN3CCN4C(=O)NC[C@H]4C3)cnc2n1 +",[C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][C][C][N][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=C][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1],0.55554,0.896789501805,3.4505385160182 +155342,"C[C@@H]1CC(=O)CC[C@@H]1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1 +",[C][C@@H1][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1],4.278,0.842325281356,3.46525466308323 +145855,"CN[C@H](Cc1ccc(OC(F)(F)F)cc1)C(C)(C)[NH+](C)C +",[C][N][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Branch1][C][C][Branch1][C][C][NH1+1][Branch1][C][C][C],1.6388,0.842492406874,3.61743648156132 +211804,"CC[C@H](NC(=O)N1CCC(C)(C)C1)c1nc(C)cs1 +",[C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],3.34412,0.906156387575,3.11359520971015 +76583,"Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1cccc(Cl)c1C +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C],4.43284,0.639906234723,3.02501327632694 +235955,"CCc1csc(CNC(=O)c2cnc(C(C)C)[nH]c2=O)n1 +",[C][C][C][=C][S][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][C][Ring1][=Branch2][=O][=N][Ring2][Ring1][Ring1],1.8422,0.887929991492,2.5634903047823 +195756,"C[C@H](CCO)SCCC(=O)NC1CC1 +",[C][C@H1][Branch1][Ring2][C][C][O][S][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],1.1592,0.681032520025,2.84790389952648 +135742,"Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(C)c(-c3ccccn3)s2)cc1C +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][N][C][=C][Ring2][Ring1][O][C],3.43746,0.585465080223,2.30927004972635 +54765,"O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccccc1Br +",[O][=C][Branch2][Ring2][Ring2][N][C][S][C][=C][Branch2][Ring1][=Branch1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],3.5586,0.65977665721,2.8789377860616 +185742,"c1ccc(Cn2ccc3nc(N4CCOCC4)nc(N4CCOCC4)c32)cc1 +",[C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],2.1528,0.694842381379,2.4403223798275 +122366,"C[NH2+][C@@]1(CO)CCC[C@@H]1CCSc1cccc(C)c1 +",[C][NH2+1][C@@][Branch1][Ring1][C][O][C][C][C][C@@H1][Ring1][#Branch1][C][C][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],2.20162,0.786202602034,4.19394760390559 +205413,"CCOC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F +",[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F],3.2069,0.636015220299,2.0862120414848 +167109,"CCC[C@]1(C)NC(=O)N(Cc2noc(-c3ccccc3)n2)C1=O +",[C][C][C][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring1][=O],2.3472,0.856675109785,2.82375361312396 +44629,"C[C@H](NC(=O)[C@H](C)CC(=O)c1ccccc1F)c1ccc(F)c(Cl)c1 +",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],4.7045,0.720360349688,2.83518881058486 +56019,"CS(=O)(=O)N1CCC([NH2+]Cc2cccc(C(F)(F)F)c2)CC1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C],1.1928,0.908421255062,3.24835643410983 +72067,"Cc1ccc(C)c(NC(=O)CSc2nnc([C@H]3CCCN3C(=O)c3ccccc3C)n2C)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][S],4.44846,0.52298022203,2.75312128753336 +178791,"CC(C)c1n[nH]c2c1[C@H](c1ccc(F)c(Br)c1)C(C#N)=C(N)O2 +",[C][C][Branch1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][Ring1][P],3.65288,0.814220204562,3.56375712960748 +43851,"Cc1cnc(CN2C[C@@]3(CCC[NH+](Cc4c[nH]cn4)C3)CCC2=O)cn1 +",[C][C][=C][N][=C][Branch2][Ring1][#C][C][N][C][C@@][Branch2][Ring1][C][C][C][C][NH1+1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][N][C][C][C][Ring1][P][=O][C][=N][Ring2][Ring1][=Branch2],0.49582,0.853846668664,5.13646198999486 +79239,"CC(=O)N[C@H](C(=O)N1CCC(C(=O)N(C)C)CC1)C(C)C +",[C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][C][Branch1][C][C][C],0.4739,0.836907546914,2.57910333470817 +18141,"CCOc1ccc(C(=O)N2CCC[C@@H]2Cn2nnc(-c3cccs3)n2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2],3.1051,0.645609418688,2.8319854105568 +35840,"Cc1cccc2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N(C)C4=O)c(=O)n12 +",[C][C][=C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2],0.69572,0.779081757001,4.06896965583988 +165293,"CC[C@H]1C[NH2+]CC[C@@H]1c1ccc(F)c(Br)c1 +",[C][C][C@H1][C][NH2+1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2],2.6651,0.857667593048,4.28538405880633 +103731,"COC[C@@H]1CCCN(C(=O)Cc2cccc(OC)c2)C1 +",[C][O][C][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][P],2.1227,0.830435004713,2.3552148177278 +120749,"CC(C)CS(=O)(=O)CC(=O)NC1CCC([NH+]2CCCCC2)CC1 +",[C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N],0.5534,0.753191650662,3.84756765758922 +209070,"O=C(NC1CCN(C(=O)NC2CCCCCCC2)CC1)c1ccccc1F +",[O][=C][Branch2][Ring1][O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.8424,0.816594553689,2.0308164943824 +106894,"C#CCN(CC#C)CC(=O)Nc1ccc([N+](=O)[O-])cc1OC +",[C][#C][C][N][Branch1][Ring2][C][C][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C],1.1103,0.469162770214,2.63580258795599 +165448,"O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc(Br)cc1 +",[O][=C][Branch2][Ring1][Branch2][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.633,0.736344992247,2.09951832435201 +23814,"CC[C@@H](CO)NC(=O)C(=O)Nc1c(Br)c(C)nn1-c1cc(C)cc(C)c1 +",[C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],2.38566,0.644225880203,3.10880376917423 +50011,"CCc1cnc(CN(C)C(=O)[C@H](Cc2ccccc2)n2nnnc2C)s1 +",[C][C][C][=C][N][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][C][S][Ring2][Ring1][Branch2],2.44282,0.638167704499,3.15433131298177 +55621,"CCSCC[C@@H](C)NC(=O)N[C@H](C)c1cccc(C#N)c1 +",[C][C][S][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],3.45018,0.742243407828,3.08937278479202 +40696,"Cc1cc(N2C[C@H]3[C@@H](C2)OC(=O)N3CCc2ccccn2)c2ccccc2[nH+]1 +",[C][C][=C][C][Branch2][Ring1][N][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring2][Ring1][O],2.60942,0.701314863091,4.08812327821447 +199358,"CC1(C)O[C@@H]2O[C@@H](C(=O)N3CCCC[C@@H]3c3cccnc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 +",[C][C][Branch1][C][C][O][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C@H1][Ring2][Ring1][=Branch2][O][Ring2][Ring1][=N],2.5317,0.728985572167,4.21906987094798 +45610,"Cc1n[nH]c2ncc(NC(=O)NCc3ccnc(OCC4CC4)c3)cc12 +",[C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],2.77182,0.628937171433,2.63706518177135 +157306,"Cc1ccc(Cl)cc1NC(=O)C[NH2+]C1(c2nccs2)CCCC1 +",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH2+1][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2],3.07632,0.859700984388,3.33772788486194 +117118,"CCN[C@@H](Cc1nccn1CC)C(C)(C)[NH+]1CCCC1 +",[C][C][N][C@@H1][Branch1][O][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][NH1+1][C][C][C][C][Ring1][Branch1],0.8809,0.788875467475,4.48140760257453 +52954,"C[C@@H]1CN([C@@H]2CCC[C@@](CO)([NH2+]C3CC3)C2)C[C@@H](C)O1 +",[C][C@@H1][C][N][Branch2][Ring1][Branch1][C@@H1][C][C][C][C@@][Branch1][Ring1][C][O][Branch1][#Branch1][NH2+1][C][C][C][Ring1][Ring1][C][Ring1][N][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring1],0.4951,0.80558507946,4.88409679040614 +185371,"C[C@@H]1CCC[C@@](O)([C@]2(C[NH3+])CCOC2)CC1 +",[C][C@@H1][C][C][C][C@@][Branch1][C][O][Branch1][N][C@][Branch1][Ring1][C][NH3+1][C][C][O][C][Ring1][#Branch1][C][C][Ring1][#C],0.9663,0.701866520729,4.62696384795628 +16998,"Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 +",[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.9142,0.833857549143,3.16544950168514 +2809,"CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C=O +",[C][C][Branch1][C][C][C@H1][C][C][C@@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=O],2.1893,0.410193513594,3.5716977221811 +166293,"NC(=O)N1CCC([NH+](CCCO)C(c2ccccc2)c2ccccc2)CC1 +",[N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][NH1+1][Branch1][Branch1][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],1.5864,0.700689111039,3.65362725760945 +90895,"Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cccc(C[NH+]3CCCC3)c1)C2 +",[C][C][=C][N][C][=Branch1][Ring2][=NH1+1][Ring1][Branch1][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][Ring2][Ring1][=Branch1],0.53412,0.854882292699,4.76453007105807 +1144,"N#Cc1cccc(NS(=O)(=O)c2ccccc2F)c1 +",[N][#C][C][=C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P],2.49818,0.934855731439,1.84479814526617 +108535,"O=C(NCCOCC(F)(F)F)N(C1CC1)[C@H]1CCCc2ccccc21 +",[O][=C][Branch1][=C][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.8169,0.763374289105,3.01598199940369 +218887,"CC(C)[NH+](C[C@@H]1CCCCO1)Cn1ncc2ccccc2c1=O +",[C][C][Branch1][C][C][NH1+1][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],1.2164,0.913006512373,3.94027899279546 +215392,"COc1cc(C[NH+]2CCC(OC[C@H]3CCCO3)CC2)ccc1SC +",[C][O][C][=C][C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring2][S][C],2.16,0.765003262533,4.07001939139289 +45390,"Cc1cccc(OCCNC(=O)N2CCC[C@@H]([NH+](C)C)C2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1],0.69232,0.800342148595,3.4270877184287 +179083,"C[NH+](C)CCn1cnc2ccsc2c1=O +",[C][NH1+1][Branch1][C][C][C][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O],-0.3975,0.799186728969,3.65722212979293 +68661,"COCC[NH+](CC1CCC(C[NH3+])CC1)C1CC1 +",[C][O][C][C][NH1+1][Branch1][=C][C][C][C][C][C][Branch1][Ring1][C][NH3+1][C][C][Ring1][Branch2][C][C][C][Ring1][Ring1],-0.2716,0.655648670822,4.9264600373753 +29402,"Cc1nc(CC(=O)N2[C@@H](C)[C@@H](c3ccccc3)OC[C@H]2C)cs1 +",[C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Ring1][=N][C][=C][S][Ring2][Ring1][=Branch1],3.37112,0.849769394314,3.51175514558178 +52028,"OC1(CNc2nc[nH+]c3c2CCCCC3)CCCCC1 +",[O][C][Branch2][Ring1][C][C][N][C][=N][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][#Branch1][C][C][C][C][C][Ring2][Ring1][Ring1],2.2717,0.834337234507,3.62558437427019 +19573,"CCN(c1cncc(C[NH3+])n1)[C@H](C)COC +",[C][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][NH3+1][=N][Ring1][Branch2][C@H1][Branch1][C][C][C][O][C],0.0797,0.764581304966,3.91780853927468 +80396,"COc1cc(C(=O)N[C@H](C)C(=O)N2CCC3(CC2)[NH2+]CCC2=NC=N[C@H]23)cc(OC)c1OC +",[C][O][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][NH2+1][C][C][C][=N][C][=N][C@H1][Ring1][Branch1][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][O][C],0.0105,0.640474485159,4.77348917868366 +15664,"CCOC(=O)c1ccc(C)cc1OC(=S)N(C)C +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=S][N][Branch1][C][C][C],2.39702,0.621097059962,2.23462215676115 +159241,"O=C(Nc1c(F)cc(F)cc1F)c1cnc(-c2cccs2)s1 +",[O][=C][Branch1][P][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2],4.5412,0.727011124377,2.39020375420909 +81718,"Cc1ccc([C@H](N)C2([NH+](C)C)CCCC2)cn1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][C][C][Ring1][Branch2][C][=N][Ring1][S],0.84712,0.82681729696,4.20082398991212 +79822,"CCOC(=O)[C@]1(N)CC[C@@H](n2ccnc2-c2cccs2)C1 +",[C][C][O][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][C@@H1][Branch1][#C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][S],2.5972,0.879108865622,3.56858689619786 +98430,"CC[C@@H](c1ccc(F)cc1F)[NH+](C)CC(=O)Nc1cc(C)on1 +",[C][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1],1.86572,0.858176951349,4.04160876302523 +199652,"CS(=O)(=O)[C@H]1CCC[C@@H](Oc2ccccc2/C(N)=N/O)C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C][C@@H1][Branch1][S][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Branch1][C][N][=N][/O][C][Ring1][P],1.5157,0.383267573421,3.31222901821377 +186561,"C[C@@H](C(=O)Nc1ccccc1Cl)[NH+]1CCCN(c2nc3ccccc3[nH]2)CC1 +",[C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1+1][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S],2.3385,0.632377263468,3.86306945290698 +104440,"Cc1ccc([C@](C)(O)CNC(=O)NC[C@@H](C)C[NH+]2CCCCC2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][C@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1],0.79962,0.60342373533,4.68518393279818 +36335,"COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c(c2=O)S[C@H](C)C3)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][C][=C][Branch1][=Branch1][C][Ring2][Ring1][Ring2][=O][S][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][#C],3.1075,0.387561127824,2.89062699472939 +76114,"CC[C@@H]1CCCCN1C(=O)CNc1ccc2oc(=O)n(C)c2c1 +",[C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O],2.3345,0.940749973982,2.8437900628281 +73279,"COCC(=O)N1CC[C@@H](c2c(C(=O)N(C)C)sc3ncccc23)C1 +",[C][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][C][=N][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],1.9604,0.852834004641,3.06475585194726 +161425,"O=C(NCc1ccccn1)Nc1ccn(-c2ccc(Cl)cc2Cl)n1 +",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring1][=N],3.8958,0.715346061667,2.23225955984286 +10497,"Cc1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1Br +",[C][C][NH1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#C][Br],3.61782,0.77180576093,2.37425427414825 +211401,"C[C@@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1ccc2c(c1)CCC2 +",[C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],3.8406,0.681729079113,2.54905071422917 +156516,"CC(=O)Oc1ccc(N2CC=C(c3ccccc3)CC2)cc1 +",[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][C],3.9056,0.613649195955,2.04476133795599 +80961,"c1ccc2cc(C3OCCCO3)ccc2c1 +",[C][=C][C][=C][C][=C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][=Branch1][C][=C][C][Ring1][N][=C][Ring1][S],3.2753,0.712781564408,1.98505712919448 +138856,"CC(C)(C)[NH2+]C[C@]1(Cc2cc(F)cc(Br)c2)CCOC1 +",[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][O][C][Ring1][=C],2.8993,0.884895727441,3.93963201316394 +22479,"Cc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)no1 +",[C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring1][=C][=N][O][Ring2][Ring1][=Branch1],2.01402,0.784730288892,2.40332714381195 +71051,"Cc1cc(C(=O)NCc2cccc(NC(C)C)c2)c(F)cc1F +",[C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=C][Ring1][#Branch2][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch1][F],4.02352,0.842601395297,2.03576394879801 +13408,"O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)Nc1nnc(CCc2ccccc2)s1 +",[O][=C][Branch2][Ring1][Branch1][C][C@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][O][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N],3.0521,0.559085051585,3.140015830448 +246880,"Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)nc1 +",[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][O][Ring1][N][N][=C][Ring2][Ring1][Branch1],1.67602,0.879257047526,2.32552537484123 +241394,"N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1 +",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P],2.94068,0.728655164723,2.20616553282834 +113355,"O=C(NCCc1c(F)cccc1F)NCc1ccc(-n2ccnc2)c(F)c1 +",[O][=C][Branch1][S][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N],3.3315,0.682763061219,2.33593055724262 +236812,"Cc1csc(C(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCCC4)c1 +",[C][C][=C][S][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][O][=C][Ring2][Ring1][#Branch1],4.02912,0.714269556134,2.39086424211711 +106412,"O=C(CCc1ccccc1)N1C(=O)[C@H]2CCCCN2C(=O)c2ccccc21 +",[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],3.1873,0.830237410919,2.6173260741775 +72827,"CCC[C@H]1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C[C@@H]1[NH3+] +",[C][C][C][C@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N][C][C@@H1][Ring2][Ring1][Ring1][NH3+1],-0.301,0.69885262622,3.71148506797029 +207537,"CCC(C)(C)c1ccc(OCC[C@@H]2CCC[C@H]2O)cc1 +",[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][N][O][C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][C][=C][Ring1][#C],4.3041,0.804259987351,2.91853808214614 +20967,"O=C1N=C([O-])C2(C(=O)N1)[C@H](c1cccc(Cl)c1)NC(=S)N[C@@H]2c1cccc(Cl)c1 +",[O][=C][N][=C][Branch1][C][O-1][C][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][Branch2][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=S][N][C@@H1][Ring1][P][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.2485,0.610550446041,4.64985618556135 +113234,"COc1ccc(C[C@H]([NH3+])CCC[C@H]2CCCO2)cn1 +",[C][O][C][=C][C][=C][Branch1][S][C][C@H1][Branch1][C][NH3+1][C][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][Ring1][P],1.5925,0.82146601965,3.68984172977971 +103252,"C[C@@H](NC(=O)C[NH+]1CC=C(c2ccc(Cl)cc2)CC1)C(=O)N(C)C +",[C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][NH1+1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C],0.6049,0.832323354376,4.12072796786759 +44343,"C[C@H]1[C@H](c2ccc(Br)cc2)OCCN1C(=O)NCCOc1cccnc1 +",[C][C@H1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C][N][Ring1][=N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1],3.3945,0.738866271759,3.19540476522935 +92213,"COC(=O)CN1CCN(c2cccc(C)c2C)CC1 +",[C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C],1.59844,0.781499840073,1.83241759374223 +68792,"CCN(CC)c1ccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1 +",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][P],2.0063,0.803121508759,2.75530839531923 +180045,"O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1 +",[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@@H1][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][Ring1][P],1.9238,0.69583088498,2.95124071644925 +132866,"CSc1ccc(NC(=O)C(=O)N(C)CCc2ccccc2)cc1F +",[C][S][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][F],3.1872,0.658363380502,2.19831914153307 +230651,"COC(=O)[C@H](C)Sc1ccccc1C(=O)Nc1nc2c(C)cccc2s1 +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],4.51062,0.493501454083,2.64757407776974 +94040,"Clc1ccc(OC2CC[NH2+]CC2)cc1Cl +",[Cl][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][=N][Cl],2.098,0.853837558735,3.42364725118317 +55675,"COCCN1CCN(C(=O)N[C@H](C)c2ccc(Cl)s2)CC1=O +",[C][O][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][P][=O],1.9627,0.891900520105,2.91241684424735 +189399,"CC[C@@H](C)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1F +",[C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F],4.7934,0.811802452148,2.44185258195227 +248289,"CC(=O)O[C@H](C)c1ccc(OC(F)(F)F)cc1 +",[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],3.2093,0.75864633101,2.46548965275992 +207418,"Nc1ccc2oc(NCc3ccsc3)nc2c1 +",[N][C][=C][C][=C][O][C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][=N][C][Ring1][N][=C][Ring1][S],3.0836,0.68740417466,2.47720904337902 +25649,"COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)N(C)C3CCCCC3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2],1.167,0.72738848849,2.40655298886505 +55174,"COc1ccc(CN(C)C(=O)[C@@H](C)Cc2ccccc2F)cc1C +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch1][C],3.97992,0.774187177725,2.49745685393036 +182741,"CCN(c1cncc(C(=O)OC)n1)C1CC[NH2+]CC1 +",[C][C][N][Branch1][P][C][=C][N][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][#Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1],-0.1847,0.78924194298,3.77618484096041 +223052,"Cc1noc(CCNS(=O)(=O)c2csc3ccc(Cl)cc23)n1 +",[C][C][=N][O][C][Branch2][Ring1][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][Branch1],2.76712,0.754151033417,2.59707869217435 +102239,"Cn1c(CCCNC(=O)c2cc3ccoc3cn2)nc2ccccc21 +",[C][N][C][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],3.0771,0.562465126691,2.41060255335262 +222579,"CCCCNC(=O)C[NH+](C)[C@@H](C)c1ccccc1 +",[C][C][C][C][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.1786,0.707766415729,3.66885408637298 +125996,"CSc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][\C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring2],4.69822,0.446267609785,2.3415805000439 +110170,"CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1 +",[C][C][S][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring2][Ring1][O],4.1949,0.43053960408,3.08404883674374 +95444,"CC1=C(C(=O)N2CCOCC2)[C@@H](c2csc(C(C)C)n2)NC(=S)N1C +",[C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][#C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][N][C][=Branch1][C][=S][N][Ring2][Ring1][#Branch1][C],2.2603,0.813829403053,3.40033357131005 +174345,"Cc1ccn(-c2ccc(NCCc3ccccn3)nn2)n1 +",[C][C][C][=C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=N][Ring1][#C][N][=Ring2][Ring1][Ring2],2.02032,0.777869406895,2.42429448891852 +200731,"CCOC(=O)CCn1nccc1C +",[C][C][O][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][Ring1][Branch1][C],1.14472,0.664183942346,2.11453590385498 +78604,"CC(=O)Oc1ccc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1 +",[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],3.7191,0.525070617023,1.98093617658834 +166297,"C=CC[S@](=O)C/C=C\[S@](=O)CC +",[C][=C][C][S@][=Branch1][C][=O][C][/C][=C][\S@][=Branch1][C][=O][C][C],1.2034,0.619509091968,5.05723349101968 +75542,"CN(C)C(=O)c1ccc(NC(=O)CSC(c2ccccc2)c2ccccc2)cc1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],4.8497,0.585709605474,2.01016241920427 +210036,"O=C(N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1ccsc1 +",[O][=C][Branch2][Ring1][#Branch1][N][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][C][=C][S][C][=Ring1][Branch1],3.8006,0.903492680367,3.24711843465939 +66541,"COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@H1][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][Ring1][N][=O][C][=Branch1][C][=O][N][Ring1][P][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][N],2.10814,0.706509471235,3.45517914258248 +87121,"COC(=O)[C@]1(F)CCN(C(=O)c2cc(C)n(C)n2)C1 +",[C][O][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][Ring1][#C],0.45572,0.746696919487,3.29424522711356 +187837,"COC1CCN(C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)CC1 +",[C][O][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][C][C][Ring2][Ring1][Branch1],2.1702,0.930186148159,2.13659911363317 +90294,"CCN(CC(=O)NCc1cccs1)C(=O)C[N+]12CCN(CC1)CC2 +",[C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N+1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2],0.3588,0.73802444201,3.74041206637778 +49296,"COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)COc2ccc(C=O)cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C@@H1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=C],4.4035,0.496972272963,2.67430277318152 +127599,"C[C@H]1CCC[C@H]([NH+]2CCN(C(=O)c3cccc4ccccc34)CC2)C1 +",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][#C][NH1+1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2],2.7592,0.890476813048,3.90263092922368 +216789,"C[NH2+]C[C@@]1(c2cccc(Cl)c2)CC[C@H]1C +",[C][NH2+1][C][C@@][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C],2.2009,0.813367846094,4.12547573522894 +64184,"Cc1nnc(N2CCCN(c3ncccc3C#N)CC2)s1 +",[C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C][S][Ring2][Ring1][Ring2],1.8299,0.848271872402,2.41723554981426 +36843,"COc1cc([C@H]2Nc3ccc(C(=O)NC(C)(C)C)cc3[C@@H]3C=CC[C@@H]23)cc(OC)c1OC +",[C][O][C][=C][C][Branch2][Ring2][Ring2][C@H1][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C@@H1][C][=C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C],5.0672,0.614940905767,3.49106900783016 +35125,"CC(C)(O)CC[C@H]1C[C@@H](C(C)(C)C)CCC1=O +",[C][C][Branch1][C][C][Branch1][C][O][C][C][C@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][#Branch2][=O],3.569,0.798643369884,3.49750754991394 +172211,"O=C(NCc1ccncc1)C(=O)Nc1ccccc1I +",[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][I],1.9411,0.634462045963,2.00717814356958 +244637,"Cc1cccc(CC(=O)N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N],3.36392,0.787795215602,3.32308589852478 +111955,"CN(c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1cccs1 +",[C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],4.3532,0.521715758224,2.13565915128389 +64845,"Fc1cccnc1NC[C@H]1CN2CCC[C@@H]2CO1 +",[F][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2],1.4958,0.891588212248,3.27001118361537 +239501,"C#CCN1CCN(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 +",[C][#C][C][N][C][C][N][Branch2][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1],2.0086,0.767311962535,2.33630483196205 +89037,"O=C1C[NH+](C2Cc3ccccc3C2)C[C@H](OCC2CC2)CN1Cc1cccnc1 +",[O][=C][C][NH1+1][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C@H1][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1],1.2713,0.814878457402,4.13967824253578 +121940,"C[C@@H](C(=O)NCCOc1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O +",[C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.3987,0.609058372127,3.04708473562272 +26127,"CC(C)(C)OC(=O)N[C@H](CNc1cnccc1C#N)C1CC1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][#N][C][C][C][Ring1][Ring1],2.66848,0.869441329892,3.13250796656765 +100015,"Cc1c(NC(=O)C2(c3ccccc3)CC2)cccc1[N+](=O)[O-] +",[C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],3.57352,0.675193878604,2.03017783385763 +138952,"CCNC(=O)[C@@H](CC)Oc1ccccc1 +",[C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9801,0.805647238876,2.19167465126174 +58861,"CCc1cnc(CNC(=O)NCc2cn(C)nc2CC)s1 +",[C][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][S][Ring2][Ring1][Ring1],2.0008,0.861563861659,2.7732350154778 +116461,"O=C(Oc1ccc(OCC2CC2)cc1)[C@H]1CCCS1 +",[O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][C@H1][C][C][C][S][Ring1][Branch1],3.2764,0.601198729617,2.83225830815017 +214883,"CN[C@]1(C(=O)OC)CCC[C@H]1CC[NH+]1CCC[C@@H](C)CC1 +",[C][N][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C@H1][Ring1][=Branch2][C][C][NH1+1][C][C][C][C@@H1][Branch1][C][C][C][C][Ring1][Branch2],1.0127,0.754945969055,5.17127692500173 +171796,"CCC[C@H]1CCC(=O)[C@H](C[C@@H]2CCCCO2)C1 +",[C][C][C][C@H1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=C],3.7311,0.72433627468,3.54720741755683 +139858,"O=S(=O)(N[C@@H]1CCc2ccccc21)c1c[nH]c2ncccc12 +",[O][=S][=Branch1][C][=O][Branch1][#C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],2.5287,0.778768595122,2.78083628387535 +19593,"COc1ccc(C(C)=O)cc1CC(=O)N(C)CC(=O)N(C)C +",[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C],0.9869,0.745552598699,2.12085147389763 +221506,"Cc1ccc2[nH+]c(CN(C)Cc3cccc(Cl)c3Cl)cn2c1 +",[C][C][C][=C][C][=NH1+1][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][N][Ring1][P][C][=Ring2][Ring1][Branch1],4.00062,0.681307312888,3.42763799738527 +185160,"Cc1nc(C)n(-c2ccccc2NC(=O)N[C@H]2CCC[C@@H]3OCC[C@H]23)n1 +",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][O][C][C][C@H1][Ring1][=Branch2][Ring1][Branch1][N][=Ring2][Ring1][=Branch2],2.96324,0.878382007629,3.56581532361007 +165423,"CC[C@](C)(NC(=O)CCC(=O)c1ccc(F)c(F)c1)c1nccs1 +",[C][C][C@][Branch1][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][C][=C][S][Ring1][Branch1],3.8258,0.746798908079,3.07836174903525 +18502,"COC(CNC(=S)Nc1ccccc1)OC +",[C][O][C][Branch1][S][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],1.5919,0.609534142313,2.04628078304064 +215213,"CN(CC(=O)N1CCCC1)c1ncnc2sc3c(c12)CCCCC3 +",[C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][C][Ring1][Branch2],3.0188,0.794634945098,2.48935829849551 +94724,"CC[C@](C)([NH2+]CC(=O)NCC(F)(F)F)C(=O)[O-] +",[C][C][C@][Branch1][C][C][Branch1][P][NH2+1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O-1],-1.8531,0.62076278078,4.51439970642718 +75428,"O=C(Cn1cnnn1)Nc1ncc(Cc2ccccc2F)s1 +",[O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][=N][C][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=N],1.4982,0.777717477084,2.41504859757137 +211366,"Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccc(O)cc1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],4.66872,0.369426891229,2.91695422114653 +214853,"O=C(NCc1nc(-c2cccs2)n[nH]1)c1ccccc1O +",[O][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O],2.1688,0.690662112832,2.2623969621724 +228359,"O=C(Oc1ccc(Cl)c2ccccc12)N1CCCCC1 +",[O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.4779,0.740932761081,1.87642136568322 +64397,"Cn1nc2n(c1=O)CC[NH+](Cc1cnn(-c3ccccc3)n1)C2 +",[C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][Ring2][Ring1][Ring2],-1.2388,0.692654891604,4.2666063341343 +92184,"COCC[C@H](C)NC(=O)N1CCC[C@H]1C[C@H](O)c1ccccc1 +",[C][O][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7091,0.808089907558,3.18779774913208 +13981,"CCC(=O)N1CCC[C@H](C(=O)NCC(=O)OC2CCCCC2)C1 +",[C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],1.6271,0.786639469446,2.65218059537248 +224736,"COc1cc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)cc(OC)c1 +",[C][O][C][=C][C][Branch2][Ring2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O],3.1922,0.770239361394,2.76482356936366 +110618,"CCc1noc(CN(C)CCc2cccs2)n1 +",[C][C][C][=N][O][C][Branch1][#C][C][N][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#C],2.368,0.790760622857,2.43803047509016 +41470,"O=C(Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)N1CCCCC1 +",[O][=C][Branch2][Ring1][O][C][N][C][=N][C][=C][Branch1][#C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S][=O][N][C][C][C][C][C][Ring1][=Branch1],2.2481,0.709084282301,2.23210210484827 +86152,"O=S(=O)(c1ccc(F)cc1)N1CCN=C1SCc1c(F)cccc1Cl +",[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],3.9119,0.752749180144,2.44810178562719 +227641,"c1ccc(CN2CCc3[nH+]cnc(NCCn4ccnn4)c3CC2)nc1 +",[C][=C][C][=C][Branch2][Ring1][=C][C][N][C][C][C][=NH1+1][C][=N][C][Branch1][O][N][C][C][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][=C][C][C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][#Branch2],0.5951,0.712903249243,3.48940167881277 +207194,"O=C(CCc1ccco1)N1CCC(Nc2cccnn2)CC1 +",[O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N],2.1053,0.919018545708,2.37860335718676 +166577,"C/C(=C/c1ccc(F)cc1)C(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1 +",[C][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],3.3939,0.781201051229,2.69292054124889 +48521,"CC1(C)CN(Cc2ccc(-c3nc([C@H]4CCC[NH2+]C4)cc(=O)[nH]3)cc2)CCO1 +",[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][C][O][Ring2][Ring1][O],1.4885,0.847061465921,3.91242685489826 +98277,"Cn1cc[nH+]c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 +",[C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C],1.1198,0.750334303749,3.14670749991291 +97915,"CCc1c(C)nn([C@@H]2CCCC(C)(C)[C@@H]2[NH3+])c1C +",[C][C][C][C][Branch1][C][C][=N][N][Branch1][S][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][NH3+1][C][=Ring1][#C][C],2.42404,0.860562993081,4.01281504791145 +109222,"COc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(C(C)=O)cc2)cc1F +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1][F],2.8528,0.631150004912,2.3803351605997 +141494,"C[C@H]1CCc2sc(-c3nnc(SCc4nc5ccc(Cl)cc5n4CCO)o3)cc2C1 +",[C][C@H1][C][C][C][S][C][Branch2][Ring1][P][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][O][O][Ring2][Ring1][Ring2][=C][C][=Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N],5.2106,0.382945363551,3.26340893389628 +163234,"O=C(Cc1csc(NC(=O)Nc2ccccc2)n1)Nc1cccc(Br)c1 +",[O][=C][Branch2][Ring1][=Branch2][C][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],4.7308,0.522145203966,1.95329041254058 +156720,"COc1ccc2c(c1)=C[C@H](/C=C1\N=C(c3ccccc3)OC1=O)C(=O)[NH+]=2 +",[C][O][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=C][C@H1][Branch2][Ring1][Ring2][/C][=C][\N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O][C][=Branch1][C][=O][NH1+1][=Ring2][Ring1][Branch1],-0.7802,0.610357078577,3.94804579115225 +20190,"COc1ccccc1N1C(=O)S/C(=C(/C)c2ccc(C)c(C)c2)C1=O +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][Ring1][=C][Branch1][C][/C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S][=O],4.94304,0.701945614127,2.33872749035724 +66120,"Cc1ccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],4.55422,0.733651754756,2.06567710962746 +239272,"CCc1ocnc1C(=O)NCCn1cnnc1C(C)C +",[C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][C],1.3819,0.870925993503,2.92117403714968 +198800,"CCc1cc2c(NCC(=O)N[C@@H](c3ccc(C)cc3)c3cccnc3)ncnc2s1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][N][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N],4.27482,0.450119954844,2.92318506121723 +164135,"COc1nnc(Cl)c2ccncc12 +",[C][O][C][=N][N][=C][Branch1][C][Cl][C][=C][C][=N][C][=C][Ring1][O][Ring1][=Branch1],1.6868,0.700522183398,2.59048340905248 +201265,"Cc1cc(Br)cnc1N1CCCC[C@@H]1CCCl +",[C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Cl],4.14032,0.749050502577,2.98396292199068 +47300,"COc1cccc(C(=O)N2c3ncnn3[C@@H](c3ccccc3)C[C@H]2c2ccc(C)cc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=N][N][Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=C],4.97632,0.444255786084,3.0736269040177 +217896,"COc1ccc(C(=O)N2C[C@@H](C(C)C)Nc3ccccc32)nn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][=N][Ring2][Ring1][Branch1],2.5821,0.940960777161,3.0627701811713 +200960,"CC[NH2+]C1CCC(N(C)c2ccc(F)cn2)CC1 +",[C][C][NH2+1][C][C][C][C][Branch1][S][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][#C],1.5514,0.889810276335,3.5645050187521 +149695,"O=C(Nc1ccccc1F)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1 +",[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C@H1][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2][C][Ring1][#C],3.639,0.810574416232,2.88277013127183 +57741,"c1ccc2c(C[NH+]3CCC(CCN4CCOCC4)CC3)cccc2c1 +",[C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][=C][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],2.357,0.901389308694,3.17382354386895 +211980,"Cc1ccc(NC(=O)Nc2ccccc2C)cc1I +",[C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][P][I],4.55204,0.719459929732,1.76520888546936 +19868,"COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=C],4.06634,0.612554738636,2.55692942869991 +242559,"C[C@H](NC(=O)c1ccoc1)C(=O)N(C)C[C@H]1COc2ccccc2O1 +",[C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],1.6963,0.899883989584,3.19058315766281 +202869,"O=C(NCc1ccccc1Cn1cccn1)N1CCN(Cc2ccc(Cl)s2)CC1 +",[O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][=N],3.6737,0.632383535411,2.37172627898729 +93795,"COc1ccc2c(=O)cc(C(=O)N(C)Cc3cccc(F)c3)oc2c1 +",[C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.2129,0.719904044351,2.11246903837444 +31617,"COc1cccc(-c2noc3c2C[NH2+]CC3)c1 +",[C][O][C][=C][C][=C][C][Branch1][=C][C][=N][O][C][=C][Ring1][Branch1][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][#C],0.9697,0.849622566061,3.38174781260979 +167899,"CSc1ncccc1C(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1 +",[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][S],3.8006,0.739522744028,2.36270516513934 +226008,"CCCOC(=O)c1ccc(S(=O)(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cc1 +",[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1],0.6935,0.791628285226,4.73117603839643 +172523,"Nc1c(Nc2ccc(Cl)cc2)ncnc1N1CCCCC1 +",[N][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][N][=C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1],3.4461,0.889672396389,2.02937527238677 +14770,"CCS[C@@H]1CCCC[C@H]1NC(=O)Nc1cnn(CC(C)C)c1 +",[C][C][S][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2],3.7249,0.81430081645,3.39551531781597 +25891,"Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)nc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1],3.28472,0.925648670845,2.48530115338084 +85448,"CCc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)sc1C +",[C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][C][=Ring1][S][C],1.87802,0.861728414485,3.03220540810903 +169964,"COc1cccc(NC(=O)N2CC[NH+](CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N],0.5863,0.639377423322,3.11053139591009 +195338,"C[C@H](CNC(=O)NCCC(=O)NC1CCCCC1)N1CCc2ccccc21 +",[C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.5758,0.687093563911,2.72941956530176 +191691,"COc1ccc(C(=O)N2CCN(C(=O)[C@H]3C=C(C4CC4)N=N3)CC2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][Branch2][O][C],2.1165,0.78142016567,3.2058366136346 +189687,"CC(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 +",[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][N][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.2511,0.664368923733,3.16897708872366 +175382,"Cc1ccc2ncc(CN3CCC([NH+]4CCC[C@@H]4C)CC3)n2c1 +",[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][=Branch2][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][C][Ring1][N][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1],1.67432,0.940040383916,4.45601581567408 +234694,"Cc1cccc(CNC(=O)Cc2c[nH]c3cc(F)ccc23)n1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][Branch1],2.86932,0.771765734064,2.14159368685709 +219697,"COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],1.6478,0.797870801991,1.78052064163772 +118864,"Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C],2.24072,0.80470225383,2.08032587925485 +239164,"COCCn1c(C)cc(CN2CCO[C@H](c3cccc(OC)c3)C2)c1C +",[C][O][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][O][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][Branch1][C],3.33344,0.746722118584,2.83570885975932 +50126,"O=C(Cn1nc(-c2ccccc2)ccc1=O)NNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 +",[O][=C][Branch2][Ring1][Branch1][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][N][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2242,0.349741646359,2.31886361128636 +93697,"CC[C@@H](C(=O)N[C@@H](C)c1ccccc1N)c1ccccc1 +",[C][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6398,0.801050448116,2.63215336295144 +39579,"C[NH+]1CCN(c2cccc(Cl)c2C[NH2+]C[C@H]2CCC[C@H]2O)CC1 +",[C][NH1+1][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][NH2+1][C][C@H1][C][C][C][C@H1][Ring1][Branch1][O][C][C][Ring2][Ring1][=Branch1],-0.1009,0.722827951118,4.96032934244581 +71887,"Cc1ccc(S(=O)(=O)C[C@@H](SC#N)c2ccccc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][Ring2][S][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],3.7243,0.766170063563,2.84379336671007 +176640,"C[C@H](CCc1ccccc1)CC(=O)NC1CC[NH+](C)CC1 +",[C][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],1.4387,0.824481821861,3.6091174605823 +116050,"O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1nc(-c2ccccc2)cs1 +",[O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][N][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O],4.73,0.440858275958,2.15729835141688 +75886,"Cc1ccccc1CNC(=O)[C@H](C)Nc1ccc2[nH]c(=O)[nH]c2c1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.28142,0.581386449865,2.60519696088223 +134256,"COc1ccc(C[NH2+]Cc2cccn2-c2sc(C)c(C)c2C(=O)[O-])cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][NH2+1][C][C][=C][C][=C][N][Ring1][Branch1][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch2],1.79134,0.694190437916,3.6182503535311 +129005,"CC1(CNC(=O)CCn2nnc3ccccc3c2=O)Cc2ccccc2C1 +",[C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2],2.1029,0.75709648086,2.49551294408654 +116246,"CC1CCN(C(=O)c2ccccc2NC(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 +",[C][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch2],3.1998,0.868820711555,2.85814869778994 +20993,"CCNC(=O)c1ccc(CNC(=O)N2CCc3sccc3[C@@H]2CC)cc1 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][C][C][=C][Ring2][Ring1][Branch1],3.7168,0.817729571958,2.71589659364705 +135738,"COc1ccc(CCCC(=O)Nc2nc3c(s2)COCC3)cc1F +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][F],3.3249,0.85248637611,2.43346424211711 +73656,"CC(C)c1nnc2n1N=C(C(C)(C)C)CS2 +",[C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][S][Ring1][#Branch2],2.7574,0.751122588195,3.27453595298697 +158359,"CC[C@@](C)([C@H]([NH3+])Cc1cc(C)nn1C)N1CCOCC1 +",[C][C][C@@][Branch1][C][C][Branch1][P][C@H1][Branch1][C][NH3+1][C][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1],0.38242,0.867481693348,4.11723837185643 +18926,"CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@H](C)C(C)C)n3C)cc2C1 +",[C][C][C@@H1][C][C][C][S][C][Branch2][Ring1][O][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C][N][Ring1][#C][C][=C][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2],4.3113,0.667326861341,3.38750677606525 +138523,"Cc1ccc(NC(=O)C[C@H]2Sc3nnc(C)n3NC2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C@H1][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1],1.46814,0.903508030016,3.03517680031455 +219197,"COc1ccc(CN2CCN(c3ncccn3)CC2)cc1F +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1][F],1.9465,0.868140329699,1.94637143410983 +224646,"CC1(C)CN(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)C1(C)C +",[C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C],2.2225,0.782737826339,2.85745217074608 +183859,"CCn1ccnc(N2CC[C@]3(CCOC3)C2)c1=O +",[C][C][N][C][=C][N][=C][Branch1][S][N][C][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][#C][=O],0.88,0.792391660806,3.72313458558211 +146506,"C[NH+](C)Cc1c(C(=O)NCc2ccc([S@@](C)=O)cc2)oc2ccccc12 +",[C][NH1+1][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],1.7447,0.699094697103,3.53053003140515 +154149,"COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(C)s3)C1)CC2 +",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][#C][C][C][Ring2][Ring1][O],3.05932,0.671930596076,2.88223807425651 +114236,"Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3N3C[C@H](C)O[C@@H](C)C3)CC2)o1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1][O][Ring2][Ring1][N],1.74252,0.859013365907,4.09935792851954 +150814,"C[C@@H](C[NH2+]C1CC1)C[C@@H]1CCO[C@]2(CCOC2)C1 +",[C][C@@H1][Branch1][Branch2][C][NH2+1][C][C][C][Ring1][Ring1][C][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2],1.3241,0.811938062999,5.40207818904585 +240154,"C[C@H]1CSC(NC[C@]2(C)CCCO2)=[NH+]1 +",[C][C@H1][C][S][C][Branch1][=N][N][C][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=NH1+1][Ring1][=N],-0.283,0.687756662759,5.27126386145782 +226939,"Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n(C)c12 +",[C][C][=C][C][=C][C][S][/C][=Branch2][Ring1][=C][=N][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1],3.07382,0.652066904323,2.33088115712615 +203251,"Cc1cc(F)cc(N[C@]2(CO)CCC[C@H](C)[C@@H]2C)c1 +",[C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][C][N][C@][Branch1][Ring1][C][O][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][=C][Ring2][Ring1][C],3.73322,0.847437891958,3.69376928654667 +45788,"CC(=O)c1cccc(NC(=O)N2CCC(C(=O)N(C)C(C)C)CC2)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1],2.9999,0.844157075103,2.1142268017875 +33694,"O=C1CN(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c2ccccc2N1 +",[O][=C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][P],4.6973,0.41649878521,2.32679113951878 +224402,"COC(=O)c1cc(N)ccc1N1CCCCC1 +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1],2.0457,0.631133701081,1.8642954279944 +206270,"Cc1cccc(-c2nc(CNC(=O)c3cccnc3)cs2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][#C][=C][Ring2][Ring1][Branch1],3.44352,0.786036160914,1.99125460718676 +77738,"C[C@@H](Cn1cccn1)OC(=O)[C@H]1C[C@@H]1c1ccccc1F +",[C][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.7576,0.790264800247,3.39500514688627 +202967,"O=C(c1ccccc1)N1CCN(C(=O)c2nnn[n-]2)CC1 +",[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][N][=N][N-1][Ring1][Branch1][C][C][Ring1][=N],-0.573,0.763214365147,2.91291196847757 +243248,"Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccccc2-c2nc3ccccc3s2)no1 +",[C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][O][Ring2][Ring1][=C],4.95862,0.393977018119,2.80899571142755 +112869,"O=C([O-])c1c(F)cccc1Oc1cccc(Cl)c1 +",[O][=C][Branch1][C][O-1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.6349,0.854273169434,2.30759819522268 +22128,"CC(C)(C)c1cc(NC(=O)NCc2cc(F)ccc2F)n(C(C)(C)C)n1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring2][Ring1][=Branch1],4.5355,0.803365854282,2.4558529008349 +95462,"Cc1ccccc1NC(=S)NNC(=O)c1ccoc1C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C],2.52784,0.58450421125,2.06816194923759 +159775,"CC[C@H]1CS/C(=N\c2ccccc2)N1 +",[C][C][C@H1][C][S][/C][=Branch1][#Branch2][=N][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N],2.7891,0.79943320069,3.51847108625502 +213558,"Cc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1C +",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C],4.08274,0.705638800529,1.94828333561751 +248641,"CC(=O)c1ccc(NC(=O)Cn2nc3ccc(Sc4ccccc4)nn3c2=O)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=N][C][Ring1][S][=O][C][=C][Ring2][Ring1][O],2.8835,0.478908916694,2.39219138515322 +118342,"C[NH+](Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)CC1CCOCC1 +",[C][NH1+1][Branch2][Ring1][P][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][C][C][O][C][C][Ring1][=Branch1],3.7859,0.483670928552,3.58410878121072 +142621,"COC(=O)Nc1cccc(OCc2cccc([N+](=O)[O-])c2)c1 +",[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring1][P],3.3521,0.662623777028,1.84500474676492 +69108,"CN1CCCc2cc(CNC(=O)C[C@@H]3CCCO3)ccc21 +",[C][N][C][C][C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2],2.2543,0.925804132628,2.64259259299087 +112048,"O=C(NCC1(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1 +",[O][=C][Branch2][Ring1][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],3.3891,0.896584532572,2.07740548946366 +210898,"CC(C)(C)N1C[C@@H](C(=O)NC2CCCC2)CC1=O +",[C][C][Branch1][C][C][Branch1][C][C][N][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][=O],1.6922,0.819316981311,2.72819071041206 +104966,"CC(C)c1cc(C(=O)NC[C@](C)(O)c2cccs2)c2ccccc2n1 +",[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],4.0572,0.699697662892,2.91889079061248 +213532,"CC[C@H](O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1 +",[C][C][C@H1][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][P],0.6763,0.881983671505,2.6931891014983 +130269,"C[NH+](C)C(C)(C)COc1c(C[NH3+])cnc2ccccc12 +",[C][NH1+1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Branch1][Ring1][C][NH3+1][C][=N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1],0.2786,0.842781555883,3.81708978140542 +45241,"CC1(C)CCC[C@](C#N)(Cc2ccccc2F)C1=O +",[C][C][Branch1][C][C][C][C][C][C@][Branch1][Ring1][C][#N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][P][=O],3.65738,0.791241717688,3.19554047598234 +6975,"CCn1cc[nH+]c1C[C@@]1(O)CSCCC1(C)C +",[C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C@@][Branch1][C][O][C][S][C][C][C][Ring1][#Branch1][Branch1][C][C][C],1.7588,0.900328307813,5.02416048745713 +84721,"O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1csc(-c2ccco2)n1 +",[O][=C][Branch2][Ring1][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2],3.5199,0.722340293866,2.6413372494876 +214747,"C[NH+]1CC[C@H](NC(=O)CCS(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1 +",[C][NH1+1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@@H1][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.219,0.821670762149,4.25341180671778 +125554,"Cc1nc2sccn2c1CN(C)CC[NH+]1CCN(c2ccccc2)CC1 +",[C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][N][Branch1][C][C][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],1.54112,0.720154176009,3.5741422425001 +186387,"O=C1N(Cc2cc(F)ccc2F)C[C@@H]2C[NH2+]CCN12 +",[O][=C][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C@@H1][C][NH2+1][C][C][N][Ring2][Ring1][C][Ring1][=Branch1],0.148,0.83573305035,3.97887509136695 +47563,"Fc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2ccc(F)cc2)cc1 +",[F][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=S][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],4.5683,0.639093474977,2.68587102192148 +29505,"c1cnc(Oc2ccc(C[NH+]3C[C@H]4CC[C@@H]3C4)cc2)cn1 +",[C][=C][N][=C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][=C][C][=N][Ring2][Ring1][Branch1],1.8361,0.936061204736,5.10203743364097 +190345,"CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][C][N][C@@][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][N][C@@H1][Ring1][P][C][Ring2][Ring1][Branch1][=O],1.84224,0.799054741296,4.50683583014499 +236045,"Cc1ccccc1-c1cc(NC(=O)CSc2nccn2C)n(C)n1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][N][Branch1][C][C][N][=Ring1][P],2.85982,0.719500974021,2.30358212525699 +121127,"CCC1(CC)CCN(c2ccc(C[NH2+]C)cc2F)C1 +",[C][C][C][Branch1][Ring1][C][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][Ring2][C][NH2+1][C][C][=C][Ring1][=Branch2][F][C][Ring1][P],2.5354,0.865544296683,3.39552818880754 +154758,"CCCCC[NH+]1CCC(C(=O)N2CCCCC2)CC1 +",[C][C][C][C][C][NH1+1][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C],1.484,0.757358850843,3.46023551695109 +188193,"COc1ccc(CNC(=O)NC[C@H](O)c2cccs2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],2.2895,0.768014455255,2.41747361442845 +178723,"O=C(Cn1nnnc1CN1CCc2ccccc2C1)NCc1cccs1 +",[O][=C][Branch2][Ring1][Branch2][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1],1.6093,0.721612558738,2.3626854335196 +33141,"N#CCCn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O +",[N][#C][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S][=O],2.84278,0.867740307196,2.29286722785923 +110042,"CC[NH+]1CCN(C[C@H]2CCC(C)(C)[C@H]2[NH2+]C)CC1 +",[C][C][NH1+1][C][C][N][Branch1][P][C][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch1][NH2+1][C][C][C][Ring1][S],-0.7952,0.70683009174,5.68741008637299 +32103,"CC(=O)c1ccc(NC(=O)CN2CCSc3ccc(Cl)cc32)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1],4.0934,0.80286685808,2.12768099403527 +138689,"CC[C@H](C)C(=O)N[C@@H](C)c1ccc(OC)c(F)c1 +",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2],3.0576,0.865285925161,2.58210927868068 +47554,"CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1 +",[C][C][N][C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],4.25142,0.430700627558,2.31276602042232 +215703,"Cc1cc(C)c(NC(=O)CO/N=C/c2ccccc2C)c(Cl)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1],4.25446,0.631047543418,2.23497534989691 +133304,"COc1ccc(C[NH+](C)C[C@H]2CCCC(C)(C)[C@H]2O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring1],1.8971,0.87429614112,4.22514764025497 +217377,"CNC(=O)CNc1nc2cc(Br)ccc2s1 +",[C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],2.2167,0.916078003803,2.25408385996372 +67777,"Cc1cc(C)cc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][#Branch1],3.38794,0.918811757622,1.78677059663216 +14030,"CCOC(=O)c1nc([C@H]([NH3+])c2ccc(F)c(Br)c2)no1 +",[C][C][O][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][=N][O][Ring1][#C],1.4792,0.855937212406,3.66614529987723 +234411,"COc1cccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=N][=C][Ring2][Ring1][=Branch1],2.6173,0.85929284046,2.15956771523262 +41842,"CCC[NH2+]Cc1ccc(C(C)(C)C)cc1 +",[C][C][C][NH2+1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],2.4575,0.728453718099,3.20261229328797 +248390,"C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O +",[C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O],3.2457,0.839198736033,2.74463714227991 +138662,"COc1nc(N/N=C/c2c(C)[nH]c3ccccc23)nc(N2CCOCC2)n1 +",[C][O][C][=N][C][Branch2][Ring1][Ring2][N][/N][=C][/C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],1.95252,0.527921482981,2.66389714002692 +63551,"Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(C)c(F)c3)n[nH]2)o1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][/C][=N][/N][C][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=N][NH1][Ring2][Ring1][C][O][Ring2][Ring1][#Branch2],3.33044,0.319564331205,2.57860328451534 +197205,"CCn1cc(C(=O)N2CCCCC[C@H]2/C=C/c2ccccc2)cn1 +",[C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1],4.0012,0.822587068756,2.87028378699729 +198042,"COC(=O)c1ncn(CC(=O)N2CCCC[C@H]2C)n1 +",[C][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][=Ring1][#C],0.4657,0.758323815069,2.91902690559047 +16559,"C[C@@H](Cn1cccc1[C@@H](C)O)C(N)=O +",[C][C@@H1][Branch1][=C][C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][N][=O],0.6628,0.7558333578,3.54291957871354 +123554,"C[C@@H]1CCCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)C1 +",[C][C@@H1][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2],3.92039,0.663840804162,2.56055131047966 +126038,"COc1cc(S(=O)(=O)N2CCc3ccccc32)c(OC)c2c(C)cc(=O)[nH]c12 +",[C][O][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Branch1][Ring1][O][C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#Branch2][=Ring1][Branch2],2.60512,0.725202249236,2.63822766300586 +193726,"COc1ccccc1[C@H]1C[C@H]1C(=O)N[C@@H]1CC[NH+](CC2CCCC2)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][O],1.7623,0.832681234605,4.35806808095802 +111956,"Cc1ccccc1NC(=O)[C@@H]1[C@H](C)Nc2ncnn2[C@@H]1c1ccc(O)cc1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C@@H1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],2.95042,0.659165370107,3.66578744833208 +228417,"CC(=O)Oc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc1 +",[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N][/C][=C][/S][/C][=Branch1][#Branch2][=N][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch1],4.6243,0.421457151204,2.40440875536029 +26628,"CC(C)c1ccc(S(=O)(=O)c2cnc(N3CC[NH+](C4CCCCC4)CC3)nc2N)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][C][N][C][=C][Ring2][Ring1][N],2.0526,0.736549031022,3.51880999730869 +124158,"Cc1ccc2oc(C(=O)N[C@@H]3C=C[C@H](C(=O)[O-])C3)cc2c1 +",[C][C][=C][C][=C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][=C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2],1.16562,0.868280002989,3.7553956054547 +194269,"CCc1ccc([C@@H](C)NC(=O)[C@@H](C)S(=O)(=O)c2ncc(C)cn2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][S][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],2.38702,0.798530416313,3.16766550741744 +205490,"Cc1ncn(-c2cc(NCCNC(=O)c3c(F)cccc3F)ncn2)c1C +",[C][C][N][=C][N][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][C][=N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][=Branch2][C],2.39924,0.649534184813,2.57452150839673 +46888,"C[C@@H](C(=O)NC(N)=O)N1C(=O)N[C@@](C)(c2ccccc2)C1=O +",[C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O],0.037,0.701314648212,2.98928759775036 +235060,"COCCS(=O)(=O)CC(=O)Nc1nc2ccc(N)cc2s1 +",[C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],0.8782,0.772694249917,2.40438128621466 +147915,"C[C@H](CNC(=O)c1cccc2cc[nH]c12)Oc1cccc(F)c1 +",[C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.5043,0.740218972153,2.66387501172536 +33439,"Cc1sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C(N)=O)c1-c1ccccc1 +",[C][C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.88182,0.576470190673,2.58024848540451 +87416,"C[C@@H](CNC(=O)c1cc2cc(C(F)(F)F)ccc2n1C)N1CCOCC1 +",[C][C@@H1][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][N][C][C][O][C][C][Ring1][=Branch1],2.6476,0.898230471796,2.8810729449984 +237435,"CN1CCO[C@@H](c2noc(-c3ccccc3O)n2)C1 +",[C][N][C][C][O][C@@H1][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][N][C][Ring2][Ring1][C],1.4453,0.890640068022,3.05523676968863 +199018,"COc1ccc(NC(=O)C(=O)N2CC[C@H]([N+]3=CCCC3)C2)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Branch2][N+1][=C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][Cl],1.7651,0.672151679201,3.54000985680983 +237510,"CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)Cc2cccc(C)c2)C1 +",[C][C][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][N],4.18012,0.568837381974,3.01249634303813 +92593,"CC(C)=CC(=O)N1[C@H](C(=O)[O-])COC12CCCCC2 +",[C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][O][C][Ring1][Branch2][C][C][C][C][C][Ring1][=Branch1],0.5903,0.698864204075,4.31040774808513 +202903,"CS(=O)(=O)Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCC2 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],2.9108,0.858772475044,2.16951123617664 +230608,"COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2cccc(F)c2F)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Branch2],4.2827,0.73146095132,3.28005813210859 +91787,"CN(N)c1ccc(Cc2ccc(Cl)cc2Cl)nn1 +",[C][N][Branch1][C][N][C][=C][C][=C][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=N][Ring1][#C],2.6841,0.691852697178,2.58268250291499 +58679,"CC(C)c1ccc([C@H](O)[C@@]2(C)CCCO2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][=C],3.4125,0.850522141942,3.3181254713542 +195260,"Cc1ncccc1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1 +",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N],2.79252,0.913212285156,2.1363684443025 +197060,"C[C@@H](Cl)C(=O)Nc1nnc(C(F)(F)F)s1 +",[C][C@@H1][Branch1][C][Cl][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2],2.1227,0.831136238339,3.01220660392446 +50633,"COC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1],4.0181,0.445520260805,2.04686991749532 +19838,"Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])N1CCOCC1 +",[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][C][O][C][C][Ring1][=Branch1],0.59952,0.905577900001,3.10702696347679 +37282,"O=C(O[C@@H]1C=C(c2ccc(Cl)cc2)CC1)[C@H]1CCc2cn[nH]c2C1 +",[O][=C][Branch2][Ring1][=Branch1][O][C@@H1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][N][C@H1][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2],3.9572,0.829493869284,3.65015629953592 +176152,"CCn1nc(C)cc1C(=O)N(C)CC(C)(C)O +",[C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O],1.05432,0.865817065904,2.63751867974265 +142325,"CCNC(=O)CCCC(=O)Nc1cc(-c2ncco2)ccc1C +",[C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C],2.89492,0.815841649176,2.20763279072531 +139574,"CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cnccn2)C1 +",[C][C][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][O],3.7448,0.630177419476,2.87306779098279 +3881,"O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1N1CCCC1 +",[O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],2.384,0.848691941644,1.98232284596655 +223961,"CC(C)[C@@H](C)N(C(=O)NC[C@@]1(N2CCOCC2)CCSC1)C1CC1 +",[C][C][Branch1][C][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][S][C][Ring1][O][C][C][C][Ring1][Ring1],2.4128,0.794781265772,3.81328955851575 +227198,"C=CCNC(=O)c1cc(F)ccc1I +",[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][I],2.3461,0.674622618528,2.20050730633991 +135767,"CO[C@@H](C[NH2+][C@@H](C)c1cnc2cc(C)nn2c1C)C(C)(C)C +",[C][O][C@@H1][Branch2][Ring1][Branch2][C][NH2+1][C@@H1][Branch1][C][C][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C],2.03164,0.923796970416,4.38108186111411 +56303,"COc1ccccc1-n1nc(C(=O)N2CCCC[C@H]2C)c2ccccc2c1=O +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O],3.4089,0.687537414817,2.57928023096664 +180041,"Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)NC(C)(C)C +",[C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][=N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],0.57862,0.902819905183,2.31160181872522 +131064,"COCCC1(C[NH2+][C@H]2CCOc3c(C(C)C)cccc32)CC1 +",[C][O][C][C][C][Branch2][Ring1][Branch2][C][NH2+1][C@H1][C][C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][Ring1][=N][C][C][Ring2][Ring1][C],3.0137,0.831237968138,4.03201724696468 +63341,"CCN(Cc1ccccn1)C(=O)/C=C/c1ccc([C@H]2C[C@H]2C)o1 +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][=Branch2],3.8599,0.736860334668,3.21855500140224 +36216,"CC(=O)Nc1cccc(OCC[NH2+][C@@H](C)c2cc(C)sc2C)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][NH2+1][C@@H1][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],3.02674,0.756996231009,3.46711255543165 +78599,"CSCC(=O)NNC(=O)c1nn(-c2ccccc2F)c2c1CCC2 +",[C][S][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][N][C][C][C][Ring1][Branch1],1.6241,0.830705650708,2.4405409487864 +120097,"COc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=N][Ring2][Ring1][=Branch1],3.9215,0.721853047499,2.00330291388013 +76432,"Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)Nc3cccc(C#N)c3)c12 +",[C][C][=N][O][C][=N][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][=C][Ring2][Ring1][O],5.341,0.46493653468,2.43899388927879 +5417,"Cc1ccc(N2C[C@H](C(=O)NCCCC(=O)NC3CC3)CCC2=O)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2][C],2.22144,0.723507454714,2.60570780198815 +149559,"COc1cc(CNC(=O)N[C@H]2c3ccccc3C[C@@H]2O)c2ccccc2n1 +",[C][O][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],2.7009,0.662525687276,3.04062462221909 +2459,"O=C(C[C@@H]1C(=O)Nc2c(-c3ccccc3)cnn21)Nc1cccc(F)c1 +",[O][=C][Branch2][Ring1][O][C][C@@H1][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][O][Ring1][#C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.2112,0.747023243827,2.9099959449984 +36608,"C[C@@H](CNC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1 +",[C][C@@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N][=O][NH1+1][Branch1][C][C][C][C][C][Ring1][Ring1],0.8101,0.709439440233,4.14955637467088 +67511,"COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCO2)ccc1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][#C][C],2.71322,0.736610576207,2.48089406251484 +130978,"CS(=O)(=O)N1CCC[C@H](C(=O)N2CCc3c(F)ccc(F)c3C2)C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N][C][Ring2][Ring1][Ring2],1.5211,0.813128281731,2.92005405672756 +60709,"CC1(C)CC(NC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)CC(C)(C)[NH2+]1 +",[C][C][Branch1][C][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][NH2+1][Ring2][Ring1][N],0.944,0.610950135938,3.30234684459815 +146365,"CCCC[C@H]1CCC[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)nc(C)n2C +",[C][C][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C],3.29532,0.793332142935,3.13751287060342 +135800,"CCOc1ccccc1OCCOc1ccc(Cl)cc1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.1965,0.68777059098,1.53174285109436 +85530,"CC[NH2+][C@H](C)c1cc(F)ccc1O[C@@H](C)c1ccccc1 +",[C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.61,0.841131660981,3.5207291126255 +95202,"Cc1nc(CCC(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)oc1-c1ccccc1 +",[C][C][N][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],5.26372,0.62699102482,3.33260711131406 +96834,"CC[NH2+][C@@H]1[C@H](CN2CCC([NH+](C)C)CC2)CCCC1(C)C +",[C][C][NH2+1][C@@H1][C@H1][Branch1][P][C][N][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][Ring1][=Branch2][C][C][C][C][Ring1][S][Branch1][C][C][C],0.3735,0.769604452345,5.13162556993791 +18622,"CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][C][N][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][NH1][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C],4.2835,0.393752824274,3.10523940167728 +46786,"O=C(NCc1cc(Br)cs1)NC[C@@H](O)c1ccco1 +",[O][=C][Branch1][=N][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1],2.6364,0.777330447972,2.9425289375208 +112303,"CC1(C)[C@@H](NC(=O)CCc2ccco2)[C@H]2CCO[C@@H]21 +",[C][C][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][C][O][C@@H1][Ring1][Branch1][Ring2][Ring1][C],2.1419,0.908403400932,3.68544995715811 +224266,"CC[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(Oc2ccccn2)c1 +",[C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N],3.8974,0.759884578947,2.95726012517767 +25625,"CN(C)C(=O)Cc1ccc(NCc2ccc3c(c2)OCCO3)cc1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C],2.7006,0.913656927642,2.02593982740139 +176842,"O=C(/C=C/c1cccnc1)N1CCC[C@H]1c1ccccc1Cl +",[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.1119,0.768837954747,2.59589926464458 +128633,"CC(C)(C)OC(=O)N1CCC(COCc2ccc(Br)nc2)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][O][C][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][C][C][Ring1][S],4.0078,0.709295808357,2.35186934028153 +77674,"Cc1ccnc(NC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 +",[C][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1],1.97514,0.646590744372,2.03949574105295 +222858,"CCCn1/c(=N/C(=O)c2ccnc(C(=O)OC)c2)[nH]c2ccccc21 +",[C][C][C][N][/C][=Branch2][Ring1][=Branch1][=N][/C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],2.3021,0.740480386679,2.74545643661001 +26830,"Cc1ccc(C[C@@H](O)c2ccc3c(c2)CCC3)nc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C],3.15482,0.898537492365,2.60935285360471 +111764,"Cc1cc(NC(=O)c2ccc(C)s2)n(Cc2ccccc2)n1 +",[C][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1],3.86204,0.769600572759,2.0724772033406 +123449,"CCCCOC(=O)Nc1cc(C)ccc1OC +",[C][C][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C],3.35222,0.783801775439,1.6949762381417 +52344,"COc1ccc2cc(NC(=O)c3cc4cc(Br)ccc4o3)cnc2c1 +",[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],5.0044,0.506309253838,2.17811085156126 +209160,"C[C@@H]1CCCC[NH+]1Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 +",[C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2],3.1355,0.567585140771,3.7872069840116 +50819,"Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C)[C@H]1CCSC1 +",[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][S][C][Ring1][Branch1],0.48452,0.824332616828,3.35774963554156 +58514,"Nc1ccc2c(S(=O)(=O)NC3CCC3)cccc2c1 +",[N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][=C][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C],2.2528,0.846444575317,2.03847448779157 +34549,"CN(C)c1ncnc(N2CCN(CCO)CC2)c1[N+](=O)[O-] +",[C][N][Branch1][C][C][C][=N][C][=N][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],-0.4349,0.598733864671,2.46606590159928 +19309,"N#Cc1ccc(S(=O)(=O)NCCCN2CCCCCC2=O)cc1Cl +",[N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Branch1][Cl],2.28268,0.780113929554,2.29149755714731 +177462,"CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NC2CC2)C1=O +",[C][C][C@H1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring2][Ring1][C][=O],1.77762,0.925111499711,2.69307693007832 +188941,"O=C([O-])[C@H]1CCC=CCCC1 +",[O][=C][Branch1][C][O-1][C@H1][C][C][C][=C][C][C][C][Ring1][Branch2],0.8728,0.532446858951,3.59359174468557 +209707,"CC(=O)NCCNC(=O)C[NH+](C)CC(=O)[O-] +",[C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][O-1],-4.4967,0.364565155027,4.38348121659736 +201966,"CC(=O)NCc1ccc(C(=O)NCc2csc(-c3ccccc3)n2)cc1 +",[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1],3.3762,0.689877512267,1.90577041254058 +95242,"c1ccc(Oc2cccc(CN3CCC([NH+]4CCCC4)CC3)c2)cc1 +",[C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C][C][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],3.122,0.89091210954,3.09386846694587 +176867,"CCCc1cc([C@H]2CCCN2C(=O)Nc2cc(C)ccc2OC)no1 +",[C][C][C][C][=C][C][Branch2][Ring1][#Branch2][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=N][O][Ring2][Ring1][=Branch1],4.31312,0.841679003122,2.81079331034627 +5142,"C[C@H](NC(=O)N[C@@H]1C[C@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1 +",[C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N],1.7055,0.871624242111,3.00811491016606 +207495,"C[C@H]1CC[NH+](CCC(=O)NCc2ccccc2Cl)C[C@@H]1O +",[C][C@H1][C][C][NH1+1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C@@H1][Ring2][Ring1][Ring1][O],0.6319,0.760756430872,4.27275797609097 +235145,"O=S1(=O)C[C@@H](OS(=O)(=O)[O-])[C@H](c2ccccc2)C1 +",[O][=S][=Branch1][C][=O][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],0.044,0.591702573027,3.67856730458335 +84399,"CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2CCCc3sccc32)C1 +",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring1][S],1.7082,0.912839166423,3.58252772476386 +169902,"CC(C)c1ocnc1CN1CCCN(c2nccs2)CC1 +",[C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N],2.9668,0.860377623912,2.79530591551414 +204954,"C[C@H](NC(=O)Cn1c(=O)oc2ccccc21)c1cccc(N2CCCC2=O)c1 +",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N],2.5987,0.736470454046,2.6942985001974 +182792,"Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)Cn1c(=O)oc2ccccc21 +",[C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.21402,0.685414665438,2.09895463421817 +234014,"CCc1nc2sc([C@@H](c3cccc(OC)c3)[NH+]3CCN(CCO)CC3)c([O-])n2n1 +",[C][C][C][N][=C][S][C][Branch2][Ring1][=N][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][NH1+1][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Branch1][C][O-1][N][Ring2][Ring1][Branch2][N][=Ring2][Ring1][O],-0.2824,0.568581291145,4.35831813145819 +184648,"Cc1ccc(S(C)(=O)=O)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1F +",[C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F],3.58512,0.795789796466,3.10983308949338 +158151,"OC1(C[NH2+][C@H]2CCOC3(CCCC3)C2)CCCCC1 +",[O][C][Branch2][Ring1][Ring1][C][NH2+1][C@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][C],1.7368,0.824999302502,4.63897926118741 +221468,"CC(C)(C(=O)N1CCCC[C@@H]1C[NH+]1CCCCCC1)n1cncn1 +",[C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1],0.8532,0.902155911908,4.35848035651473 +232781,"CCOC(=O)C1(C)CC[NH+]([C@H](C)C(=O)Nc2cccc(CC)c2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2],1.8241,0.777271104835,3.79395965826657 +200425,"Cc1n[nH]c(C)c1CCCN(C)C(=O)C[C@H]1C(=O)NCC[NH+]1C1CCCC1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][C][=Branch1][C][=O][N][C][C][NH1+1][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],0.13354,0.649385490928,4.54914547242152 +89135,"O=c1[nH]c([O-])nnc1Nn1cccc1 +",[O][=C][NH1][C][Branch1][C][O-1][=N][N][=C][Ring1][#Branch1][N][N][C][=C][C][=C][Ring1][Branch1],-1.0848,0.662714556371,3.83938981646137 +158250,"CN1C(=O)c2cccc(NC(=O)c3coc4ccccc4c3=O)c2C1=O +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O],2.2711,0.718198257593,2.28149903635513 +235075,"CC(C)Oc1cccc(C(=O)c2ccccc2F)c1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][#C],3.8439,0.754132949359,1.70894647618054 +204168,"COc1ccccc1CC(C)(C)NS(=O)(=O)c1ccccc1F +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.1339,0.869176292246,2.11011779495186 +241403,"Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccccc1 +",[C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][#C][N][=C][Branch1][N][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4393,0.289181581263,2.33590908541376 +185460,"Nc1nc(SCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)n[nH]1 +",[N][C][=N][C][Branch2][Ring1][#C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring1][#C][=N][NH1][Ring2][Ring1][=Branch2],3.3944,0.447465652102,2.27791086598188 +119582,"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N(C)Cc1ccsc1 +",[C][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1],0.7602,0.835178336716,3.87391801810677 +76750,"CC(C)c1noc(CCC(=O)N2CCCC[C@H]2CCc2ccccc2)n1 +",[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],4.1395,0.72011074672,2.70523717576763 +121984,"CC[S@](=O)c1ccccc1C(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1 +",[C][C][S@][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],4.3421,0.622356020093,2.84214082042835 +161738,"CCCn1nccc1[C@@H](N)C[NH+](C)C +",[C][C][C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C][NH1+1][Branch1][C][C][C],-0.5626,0.691598979093,4.34542373758316 +27414,"Cc1ccc(NC(=O)c2cccc(Br)c2)cc1F +",[C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S][F],4.14892,0.852830579395,1.57103542599192 +89185,"Cc1ccc(F)c(S(=O)(=O)N[C@@H](C)Cc2cccs2)c1 +",[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1],3.10512,0.910015862728,2.58549578938772 +11782,"O=C(c1cccc(-n2cnnc2)c1)N1CCC(N2CCOC2=O)CC1 +",[O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][C][Ring1][N],1.3241,0.850498734466,2.55087547221458 +48005,"C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)cn2)C1=O +",[C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],1.847,0.836643710676,2.73905091509307 +101047,"CC(C)(C)Oc1ccc(C(=O)Nc2ccc(OCC(N)=O)cc2)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2],2.9803,0.835803184995,1.82135090172848 +131152,"CC[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O +",[C][C][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][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O],4.373,0.612952797233,2.55155763941358 +206697,"COc1ccc([N+](=O)[O-])cc1NC(=O)/C(Br)=C/c1ccccc1 +",[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][Branch1][C][Br][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],3.9779,0.468722507605,2.19928472489691 +31946,"CCN(C(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1)C1CCCC1 +",[C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][N][C][C][C][C][C][Ring1][Branch1],2.69952,0.861707956474,2.21656394879801 +142939,"CC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][S],2.3098,0.800110776545,1.83789154707481 +29878,"CN(C[C@@H]1CCOC1)C(=O)Nc1ccc(Cl)c(CS(C)(=O)=O)c1 +",[C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N],2.3848,0.874731857757,2.89168679993715 +17092,"CSc1ccc(/C=N\NC(=O)CSCc2ccc(Cl)cc2)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=N][\N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],4.4454,0.428835983246,2.11498243031649 +29724,"CC[NH+]1CCC[C@@H]1CNCc1c(C)nc2sc(C)cn12 +",[C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1],1.16944,0.878442263002,4.79560676346482 +41713,"COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(C)cc(C)c2)C(C)C)c1 +",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2],3.71374,0.741421043726,2.44567195161441 +38326,"COc1ccc2ccccc2c1C[NH+]1CCN([C@@H](C)C(N)=O)CC1 +",[C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][NH1+1][C][C][N][Branch1][#Branch2][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][O],0.4227,0.854253131566,3.72675782061073 +70324,"CCCCO[C@H](C)C(=O)Nc1cccnc1Cl +",[C][C][C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl],2.8787,0.624061377136,2.45227570840639 +79853,"C[C@@H](CCCO)NC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 +",[C][C@@H1][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][=C][Ring1][P],1.8268,0.595368668141,2.78857228950064 +213725,"CCC[C@@H](C)[NH+](C)[C@@H]1CCC[C@H]([NH2+]C)C1 +",[C][C][C][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C@@H1][C][C][C][C@H1][Branch1][Ring1][NH2+1][C][C][Ring1][Branch2],0.1941,0.668509682271,6.02627094844741 +223211,"CNC(=O)c1cccc([C@H]2C[NH2+]CCN2C)c1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C@H1][C][NH2+1][C][C][N][Ring1][=Branch1][C][=C][Ring1][=N],-0.4039,0.758393128471,3.75291772968299 +202526,"O=C(Cc1csc(N2CCCC2=O)n1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 +",[O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],3.7889,0.43921254415,2.90486726830711 +85193,"COc1ccc(C(=O)CNC2=[NH+]CCCCC2)cc1 +",[C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][N][C][=NH1+1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P],0.5206,0.792485648802,3.11894041205599 +135032,"C[C@H]1C[C@H]1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 +",[C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][S],1.0542,0.746046227628,2.87553952579273 +220571,"Clc1ccc(OC2CC[NH2+]CC2)c2ncccc12 +",[Cl][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][P][Ring1][=Branch1],1.9928,0.904753962469,3.31669031713851 +186181,"CCCNC(=O)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 +",[C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][O],2.4061,0.821116939132,2.01133887231451 +37439,"CCn1cc([C@H]([NH3+])[C@@H]2CN(C)CCO2)cn1 +",[C][C][N][C][=C][Branch1][S][C@H1][Branch1][C][NH3+1][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][=N][Ring1][=C],-0.4834,0.78498862562,4.22072867419094 +75234,"CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)CC)c2n1 +",[C][C][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=N][N][Branch1][#Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][N][=N][Ring2][Ring1][=Branch1],1.3011,0.592005556698,2.59947623617664 +46561,"Cc1ccc(S(=O)(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2],3.21944,0.763037046073,3.63933653445579 +115610,"CC(C)[C@@H]([NH2+]CCCc1nnc2n1CCCCC2)c1ccccc1Cl +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][NH2+1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.5512,0.748135532629,3.66040623017292 +118152,"CC(C)=CC(=O)NCc1cc[nH+]c(N2CCO[C@@H](C)C2)c1 +",[C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][=C][C][=NH1+1][C][Branch1][N][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][=N],1.3082,0.860282688407,4.01427680869182 +118705,"CN1C(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2C1=O +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][C][Ring2][Ring1][Branch1][=O],2.1007,0.646306800765,2.22256357105076 +4453,"CC(C)OCCS(=O)(=O)N[C@@H]1CCCCC[C@H]1[NH3+] +",[C][C][Branch1][C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][NH3+1],0.274,0.701068784362,3.89118771274661 +39819,"CCc1ccc([C@H](CNC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)[NH+](C)C)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][C][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch2],0.726,0.690514365083,3.89953913028836 +44340,"CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1ccccc1 +",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4444,0.808206099928,1.92284474428853 +141527,"Cn1cc(/C=C(\C#N)C(=O)Nc2nccs2)c(-c2ccncc2)n1 +",[C][N][C][=C][Branch2][Ring1][Ring1][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],2.48428,0.5824946128,2.65141474378935 +157734,"O=C(c1ccc2c(c1)OCO2)N1CCC[C@@H]1Cn1nnc(-c2ccccn2)n1 +",[O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O],1.7686,0.687626643919,2.97679884542447 +157394,"C[C@H]1Sc2ccc(C(=O)NC3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2NC1=O +",[C][C@H1][S][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][Ring2][Ring1][O][=O],2.75,0.694772175769,3.80138912311714 +120770,"C[C@@H]1c2cccn2CC[NH+]1CCC(=O)Nc1ccccc1 +",[C][C@@H1][C][=C][C][=C][N][Ring1][Branch1][C][C][NH1+1][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.4764,0.885342771535,3.94983900212472 +25556,"CC(C)c1nnc([O-])c2c1cnn2-c1ccccc1 +",[C][C][Branch1][C][C][C][=N][N][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.0125,0.70382290256,2.84898996916554 +109536,"Cc1cc(NC(=O)C(=O)NCC(C)(C)c2ccccc2)ccc1-n1cnnn1 +",[C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],2.00322,0.664772473396,2.38524746676588 +182789,"Cc1c(C)n(C[C@@H](O)Cn2cnc3ccccc32)c2ccc(F)cc12 +",[C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C@@H1][Branch1][C][O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch2][Ring1][#Branch1],3.80804,0.596473922385,2.78886373288148 +236196,"CCC[C@H](C)N1C[C@H](c2nc(-c3ccccc3OC)no2)CC1=O +",[C][C][C][C@H1][Branch1][C][C][N][C][C@H1][Branch2][Ring1][Ring2][C][=N][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][O][Ring1][=N][C][C][Ring2][Ring1][C][=O],3.2497,0.800402211516,3.0919423240996 +18218,"N#C[C@H]1CN(C(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])CCO1 +",[N][#C][C@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][O][Ring2][Ring1][Ring1],-2.72882,0.619181376635,4.20201628611828 +21032,"COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)[O-])cc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][/C][=Branch1][P][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.197,0.520425915425,2.54045753968709 +211622,"COC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)ccc1C +",[C][O][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],1.87554,0.783677335613,2.16223591373463 +104314,"CC(C)OCC[NH+]1CCN([C@H](C)c2ncc(-c3ccccc3)o2)CC1 +",[C][C][Branch1][C][C][O][C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring2][Ring1][Ring1],2.0281,0.838618283145,3.99094084555754 +209392,"N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@H]1c1cccc2ccccc12 +",[N][#C][C][=C][Branch1][C][N][O][C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C@H1][Ring1][S][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.44808,0.526290862198,3.02386089700791 +33401,"CCN(C(=O)NCc1ccc(C)s1)[C@@H](C)Cc1ccc(OC)cc1 +",[C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],4.22782,0.782447160817,2.66795814815852 +17174,"CN(C)c1nc2ccccc2cc1C[NH+]1CCc2c([nH]c(N3CCOCC3)nc2=O)C1 +",[C][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][NH1+1][C][C][C][=C][Branch2][Ring1][C][NH1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring1][N][=O][C][Ring1][P],0.3619,0.647702993334,3.98904215913714 +35681,"COC1CCC(CC(=O)N[C@@H]2CC[NH+](C)[C@H]2c2ccc(Cl)cc2)CC1 +",[C][O][C][C][C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][C][C][NH1+1][Branch1][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],2.3796,0.841403531464,4.18176008657441 +123402,"CC[C@@H](C)NC(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1 +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O],3.4492,0.804635294681,2.72698603915946 +129903,"Cc1n[nH]c(C)c1CCCNC(=O)[C@@H]1Cc2ccccc2CN1C +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C],2.13204,0.830714182467,2.92994831834829 +33604,"C[C@@H]([NH2+]CCCOc1ccc(F)cc1)c1nc2ccccc2n1C +",[C][C@@H1][Branch1][P][NH2+1][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],2.8059,0.673558399709,3.24470778126389 +71895,"CCCn1cc(C(=O)NCc2ccccc2OCC)c2cccnc21 +",[C][C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],3.775,0.69255115248,2.11933392848433 +186134,"COc1ccc([C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)N2Cc3ccccc3C2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][=C],3.9894,0.598555466456,2.57456050224175 +152221,"O=C(NC1C2CC3CC(C2)CC1C3)C1CCC1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][C][C][C][Ring1][Ring2],2.7274,0.776542863361,3.48106492379404 +184316,"O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)N[C@H]1CCS(=O)(=O)C1 +",[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.0577,0.747979759252,2.54159971215017 +161119,"CCN(C)C(=O)[C@@H]1CN(C(=O)c2ccccc2F)C[C@H]1c1cc(OC)ccc1OC +",[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@H1][Ring1][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C],3.177,0.718143405254,3.02923766068182 +171477,"CNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1C +",[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][C],3.17422,0.853265743544,2.01033895144645 +192445,"Cc1cc(C)c2nc(N(CCCN3CCOCC3)C(=O)c3cc(=O)c4ccccc4o3)sc2c1 +",[C][C][=C][C][Branch1][C][C][=C][N][=C][Branch2][Ring2][Ring2][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][S][C][Ring2][Ring1][N][=C][Ring2][Ring1][P],4.38864,0.392648096187,2.59981610027231 +222546,"OC[C@@H](O)/C=N/N=c1\nc(N2CCOCC2)nc(N2CCCC2)[nH]1 +",[O][C][C@@H1][Branch1][C][O][/C][=N][/N][=C][\N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][NH1][Ring1][P],-1.5188,0.466579631433,3.87389851227201 +98223,"CCOc1ccc2c(c1)CN(C(=O)Nc1cccc(-n3nnnc3C)c1)CC2 +",[C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1],2.95962,0.74723821979,2.31952036517548 +221383,"CN[C@@]1(C(=O)[O-])CC[C@@H]([NH+](C)C2CCCCCC2)C1 +",[C][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@@H1][Branch1][=C][NH1+1][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][P],-0.5155,0.701895140214,5.15883273412956 +221542,"CN1C(=O)CN(CC(=O)N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)C(=O)c2ccccc21 +",[C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],0.741,0.784203645876,4.48220356928175 +184388,"Cc1ccc(C(=O)N(CC2CC2)C(C)C)c(NN)c1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][C][Branch1][Ring1][N][N][=C][Ring2][Ring1][C],2.54122,0.631192840332,2.30024260868289 +19636,"[NH3+]CCc1n[nH]c2c(I)cccc12 +",[NH3+1][C][C][C][=N][NH1][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],0.9519,0.805928238094,3.77071833628741 +103307,"N#Cc1ncn(-c2ncnc3sccc23)n1 +",[N][#C][C][N][=C][N][Branch1][=C][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][=Ring1][=C],1.14368,0.631527578205,2.90566893361347 +5558,"CC(C)[C@@H]1C(=O)NCCN1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1 +",[C][C][Branch1][C][C][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][S][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring1][=C],2.6747,0.651454183793,3.00403474665644 +164185,"C[C@H](CNC(=O)N1CCC(OCc2ccc(F)cc2)CC1)[S@@](C)=O +",[C][C@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][S@@][Branch1][C][C][=O],2.2833,0.852314401325,3.25059219915869 +170369,"O=C(NC[C@@H]1CCCCN1S(=O)(=O)Cc1cccc(F)c1)Nc1ccccc1 +",[O][=C][Branch2][Ring1][=C][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.3317,0.759737918856,2.5975935001974 +189292,"CC(C)(C)OC(=O)N1CC[C@@H](n2c(CCl)nc3cccnc32)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][N][C][Branch1][Ring1][C][Cl][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S],3.352,0.774226090261,2.92399717081627 +96719,"C[C@H]1CC=CC[C@@H]1COC(=O)c1sccc1S(=O)(=O)N1CCCC1 +",[C][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],3.2917,0.579949499811,3.33488327432584 +132983,"Cc1nscc1C(=O)NC1CC1 +",[C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],1.34372,0.757875270755,2.55155554742182 +102161,"O=C(C1CCC1)N1CCC2(CC1)Nc1cccnc1-n1cccc12 +",[O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][Ring1][#C],2.9156,0.870570679978,3.24009477600828 +100918,"Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NC(=O)c1c[nH]c(=O)[nH]1 +",[C][C][=N][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Branch2][=N][C][=C][Ring1][=C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1],2.06292,0.778931461562,3.05748308013354 +6513,"C[C@H]([NH2+][C@H](C)CCCO)c1cnccn1 +",[C][C@H1][Branch1][#Branch2][NH2+1][C@H1][Branch1][C][C][C][C][C][O][C][=C][N][=C][C][=N][Ring1][=Branch1],0.262,0.724741648071,4.36037573522894 +17242,"O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccccc1Cl +",[O][=C][Branch2][Ring1][S][N][C][=C][C][=C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.1529,0.571658740509,2.18135777866408 +86553,"Cc1cc(=O)n2nc(-c3ccccc3)cc2n1C[C@@H](O)COc1ccccc1F +",[C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][N][Ring1][S][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.05042,0.540483680812,2.89496150495217 +104224,"CNC(=O)[C@@H](C)NC(=O)Nc1ccccc1OCc1cccc(Cl)c1 +",[C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.175,0.728344869472,2.36918265874435 +62013,"CC(C)CNC(=O)NC(=O)[C@@H](C)Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][=C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C],4.4629,0.582853867026,2.76329503116644 +20816,"CCn1cnc2sc(C(=O)Oc3ccc(Br)cc3)c(C)c2c1=O +",[C][C][N][C][=N][C][S][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][C][C][C][=Ring1][S][C][Ring2][Ring1][Ring2][=O],3.76802,0.487381743744,2.27659169605076 +74211,"COC(=O)c1ccc(COC(=O)c2ccc(F)cc2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P],2.9693,0.803719918602,1.52444570648171 +90517,"Cc1cc(CN2CCN(C(=O)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)on1 +",[C][C][C][=C][Branch2][Ring2][Branch2][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2][O][N][=Ring2][Ring1][#Branch2],1.88422,0.80412571703,2.78676380198815 +212723,"COC(=O)c1scc(C)c1NC(=O)CSc1ccc(Cl)cc1 +",[C][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.22732,0.618093621873,2.2505586661401 +146865,"CCOCCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2 +",[C][C][O][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][C][=C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][P],5.0675,0.55749031232,3.29488644101898 +2168,"CCn1cc[nH+]c1[C@@H]1CCCN(C(=O)CSCC[NH+]2CCCC2)C1 +",[C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][P],0.44,0.739188723493,5.03860928150278 +135413,"CC[C@H]([NH2+][C@H](C)c1cn(-c2ccccc2)nn1)c1ccc2c(c1)CCO2 +",[C][C][C@H1][Branch2][Ring1][#Branch1][NH2+1][C@H1][Branch1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1],2.9779,0.736899335561,3.88573928344797 +170832,"COc1cc(Br)c(OC)c(C(=O)NCCC(=O)[O-])c1 +",[C][O][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][P],0.3361,0.830397680663,2.56615935076434 +97808,"C=C(C)COc1cc(C[NH+]2CCC[C@H](C(=O)NC)C2)ccc1OC +",[C][=C][Branch1][C][C][C][O][C][=C][C][Branch2][Ring1][C][C][NH1+1][C][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][#Branch2][=C][C][=C][Ring1][P][O][C],1.191,0.746316380113,4.13722756081196 +68856,"CC(=O)N1CCC([NH2+][C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)CC1 +",[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][#C][NH2+1][C@H1][C][C@@H1][Branch2][Ring1][S][C][C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][N][=Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][S],2.5283,0.658594412755,4.04440518318563 +119254,"CCn1c(SCc2ccccc2[N+](=O)[O-])nnc1-c1ccco1 +",[C][C][N][C][Branch1][S][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][N][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1],3.7585,0.377010643769,2.27148173101579 +144930,"CC[C@@H](C)S(=O)(=O)NC1(c2ccc(F)cc2F)CCOCC1 +",[C][C][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C],2.6884,0.897428000037,3.34353950502919 +97009,"Cc1noc(CNC(=O)N2CCc3cc(Br)sc3C2)n1 +",[C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][Br][S][C][=Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1],2.46992,0.895834544172,2.76984130146431 +175992,"Cc1cc(NC(=O)CSc2cc(Br)ccc2N)on1 +",[C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][O][N][=Ring2][Ring1][C],3.05852,0.651600686785,2.45644807269723 +33184,"Cc1ccc(C[S@@](=O)Cc2ccc(Cl)c(Cl)c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S@@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C],4.75072,0.760655488571,2.516294539843 +64581,"Cc1nn(Cc2ccccc2Cl)c(C)c1C[NH+]1CCC[C@@H](CC(N)=O)C1 +",[C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][=C][Ring1][=C][C][NH1+1][C][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2],1.87194,0.814243686313,4.08695691696802 +48049,"Cc1cc([C@@H](N)c2c(F)cc(F)cc2F)sc1Br +",[C][C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][S][C][=Ring1][S][Br],4.28442,0.834506006815,3.30311657383435 +133438,"CN(CC(C)(C)O)C(=O)/C=C/c1ccc(O)cc1 +",[C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],1.6347,0.804126441881,2.43047600291499 +93361,"CC[NH+]1CCC[C@@H]1CN(C)C(=O)C1(C(N)=S)CCOCC1 +",[C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=S][C][C][O][C][C][Ring1][=Branch2],-0.4051,0.703140110651,4.86036031794852 +161684,"CCOc1ccc(O[C@H](C)C(=O)NNC(=O)c2ccc[n+]([O-])c2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],0.9472,0.467530302759,2.74677518621688 +128145,"CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccc[nH]1 +",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1],1.4335,0.884172898117,3.31067061584248 +113441,"Cc1ncc([C@H](C)NC[C@@H](O)c2ccc(F)cc2)s1 +",[C][C][=N][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][C],2.97482,0.8760800239,3.05059767647453 +171269,"O=C([O-])c1ccc2c(c1O)C(=O)c1ccccc1C2=O +",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O],0.5311,0.707317179945,2.4886142569299 +231677,"Cc1ccccc1OCC(=O)N[C@H](C)c1c(C)noc1C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],2.85606,0.911725666745,2.59482175766452 +104352,"CSC[C@H](C)CNC(=O)N(C)[C@H]1CC[NH+](C)C[C@H]1C +",[C][S][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C],0.55,0.79018952142,5.07180198120244 +32699,"CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1 +",[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],3.66022,0.404824055255,2.89482425703924 +70696,"COc1ccccc1CN(C(=O)c1cnc(Nc2ccccc2)nc1)C1CC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][C][C][Ring1][Ring1],4.0336,0.651762610677,2.12993233098745 +36127,"CCN(CCC(=O)NCc1ccc(F)cc1)C(=O)c1ccoc1C +",[C][C][N][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C],2.89572,0.840936817077,2.12603395209564 +111803,"CCCS(=O)(=O)[C@@H](C)C(=O)Nc1c(C)ccc([N+](=O)[O-])c1C +",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C],2.36344,0.637553842921,2.94382399895632 +62009,"C[NH+](CC(=O)[O-])[C@@H]1CCC[C@@H]1O +",[C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O],-2.8356,0.505997905284,5.67047270324655 +115287,"Cc1cccc(CNC(=O)CN2CCc3c(F)ccc(F)c3C2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][N][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N][=C][Ring2][Ring1][#Branch1],2.94772,0.926100017128,2.17696719313029 +210277,"NC(=S)c1ccccc1OC[C@@H]1Cc2ccccc2S1 +",[N][C][=Branch1][C][=S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],3.4166,0.85995172269,2.86964273898984 +216799,"CNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCC(F)F)nc1 +",[C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O],1.7601,0.832327751885,3.22017612567993 +13180,"O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 +",[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][C][Ring2][Ring1][Ring1],3.2706,0.621777187307,2.11542623989148 +52302,"COCCn1nc(C)c(CNc2cc(C)ccc2[N+](=O)[O-])c1C +",[C][O][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][C],2.97506,0.620508045747,2.3185771356112 +95284,"Cc1nc2ncccn2c1CC(=O)Nc1cccc(C(=O)Nc2ccc(F)c(F)c2)c1 +",[C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][P],3.74942,0.498867270557,2.36024251479121 +128143,"CCOc1cccc(C[NH+](C)[C@H]2CCCc3c2cnn3C)c1O +",[C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][NH1+1][Branch1][C][C][C@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O],1.6167,0.888815030852,4.15765227950875 +129256,"O=C(CCCNC(=O)[C@@H]1COc2ccccc2O1)Nc1nc2ccccc2s1 +",[O][=C][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.9712,0.618340338904,2.63482112214863 +34801,"Cc1cc([N-]S(=O)(=O)CC2CCC2)ccc1C(N)=O +",[C][C][=C][C][Branch1][S][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring1][#C][C][Branch1][C][N][=O],2.22902,0.898913048903,3.41836840053809 +146393,"CC[C@@H]1CCc2nc(NC(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)sc2C1 +",[C][C][C@@H1][C][C][C][N][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][S][C][=Ring2][Ring1][Branch2][C][Ring2][Ring1][N],4.83324,0.523655437356,3.55901500081157 +71014,"COc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@@H]3CCCO3)c2[O-])cc1Cl +",[C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Ring1][S][O-1][C][=C][Ring2][Ring1][#Branch2][Cl],2.8274,0.66350855059,3.43410898562461 +107443,"C=CCN(CC=C)C(=O)N[C@H]1CCCn2c(C)nnc21 +",[C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][Ring1][#Branch2],1.80502,0.839341590803,3.4279699652119 +112605,"CCOc1ccc(-n2nnnc2CNC(=O)c2ccc(F)cc2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],2.1301,0.745412803867,1.94078008233049 +237957,"O=C(NCCCC1CCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 +",[O][=C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N],2.8385,0.602637931319,2.1804910279252 +105079,"Cc1cc(C)nc(SCC(=O)NC[C@@H](C)Cn2nc(C)cc2C)n1 +",[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1],2.45138,0.614864768024,2.89352188889539 +216705,"C=CCCC[C@@H](C)OC(=O)c1c(C)nn(C)c1Cl +",[C][=C][C][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl],3.28352,0.444939295522,3.02767330460358 +218289,"Cc1csc(S[C@@H](C)C(=O)NC(=O)NCc2cccs2)n1 +",[C][C][=C][S][C][Branch2][Ring1][Branch2][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring2],3.01962,0.811384895202,2.82387602642324 +183584,"O=C1CCCc2sc(-c3cccc(C(F)(F)F)c3F)nc21 +",[O][=C][C][C][C][C][S][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F][=N][C][=Ring1][S][Ring2][Ring1][Ring2],4.487,0.694366471639,2.58762558329689 +35268,"Cc1cccc(CCNC(=O)[C@@H](C)[C@@H]2Sc3ccccc3NC2=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Branch2],3.40282,0.847827271356,3.06202649460755 +20749,"C/C(=N/NC(=O)c1cccn1C)c1ccc(Oc2ccccc2)cc1 +",[C][/C][=Branch1][#C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],3.9714,0.547570087973,2.08712815925357 +216902,"O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCC[C@H]1C(=O)[O-] +",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1],2.2002,0.932360806642,3.13407201756783 +139176,"N#Cc1cccc(OCC(=O)N2CCC[C@H]3CCCC[C@H]32)c1 +",[N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2],3.11828,0.850031841841,2.83903644064475 +20029,"COC(=O)[C@@]1(NCc2cccs2)CSCC(C)(C)C1 +",[C][O][C][=Branch1][C][=O][C@@][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][S][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C],2.9126,0.860303473021,3.56570498977044 +197483,"C[C@H]1CC(=O)[C@@]2(C)[C@@H]3C(=CC[C@@H]2S1(=O)=O)[C@@]1(C)CCC(=O)C[C@@H]1[C@H]3C +",[C][C@H1][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C@@H1][C][=Branch1][=N][=C][C][C@@H1][Ring1][#Branch1][S][Ring1][N][=Branch1][C][=O][=O][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][Branch2][C@H1][Ring1][P][C],3.1089,0.611554207787,5.15543140186239 +65902,"C#CCNCC(=O)N[C@H](C)CC1CC1 +",[C][#C][C][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring1],0.514,0.487284912493,3.07357434487061 +181349,"CN1CCN(C(=O)c2ccc(Sc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1 +",[C][N][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C][C][Ring2][Ring1][=Branch2],3.787,0.568038432632,2.18769608588094 +90415,"CCc1ccc([C@H](C)CC(=O)N2CC[C@@H](C)[C@H](O)C2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],2.9719,0.916446634736,3.09421766678017 +23432,"O=C(COc1ccc([N+](=O)[O-])cc1Br)NCC1CC1 +",[O][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Br][N][C][C][C][C][Ring1][Ring1],2.2623,0.642456627109,2.01330900269611 +188268,"CC[NH2+][C@H]1CC[C@H](C(C)(C)C)C[C@@H]1N(C)CCS(C)(=O)=O +",[C][C][NH2+1][C@H1][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][#Branch2][N][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],1.1295,0.808631341066,4.61182570632683 +179328,"CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C +",[C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][C@@H1][C@H1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][=Branch1][C][=O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C],2.8891,0.757845172519,4.36823588725553 +150911,"CCCCN/C([O-])=C(\C#N)C(=O)[C@@H]1COc2ccccc2C1 +",[C][C][C][C][N][/C][Branch1][C][O-1][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],1.29198,0.374382443196,3.47538176309371 +14072,"CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],2.5968,0.755105098345,2.65636416789252 +148044,"CC(=O)Nc1ccc(S[C@H](C)C(=O)N[C@@H]2C[C@@H]2C)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=C][Ring1][S],2.6502,0.817369967933,2.93023475774298 +29696,"C#CCOc1ccccc1CN(C)C(=O)N[C@H]1CCSc2ccc(C)cc21 +",[C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][O],4.38552,0.749428897667,3.0464110507394 +123965,"CCc1ccc(N[C@@H]2CCN(C3CC3)C2=O)cc1[N+](=O)[O-] +",[C][C][C][=C][C][=C][Branch1][P][N][C@@H1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=O][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],2.3324,0.667331891517,2.83517427755842 +125562,"CO[C@@H]1[C@H](C)[C@@H](NS(=O)(=O)c2ccccc2S(C)(=O)=O)C1(C)C +",[C][O][C@@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C],1.4279,0.865565302955,3.70465283788947 +218674,"CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1 +",[C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1],3.8561,0.685797624027,2.28894398017975 +120001,"O=S(=O)(Cc1ccccc1)N1CCn2c(cc3cc(F)ccc32)C1 +",[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][#C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][=C],3.126,0.722874844569,2.39483347288634 +34513,"C[C@H](C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ccc(F)cc2)CC1 +",[C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],1.475,0.785363528839,2.6135048056274 +245285,"CCn1nc(C)c(C[NH+]2CCC(NC(N)=O)CC2)c1C +",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][NH1+1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][=C][Ring1][P][C],-0.26456,0.734514051498,3.88981733385298 +116166,"Cc1nc(N2CCOCC2)sc1C(=O)NNS(=O)(=O)c1ccccc1Br +",[C][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],1.67392,0.663046170771,2.45092474763015 +58331,"Cc1ccc([C@@H](O)[C@@]2(C[NH3+])CCc3ccccc3C2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][O][C@@][Branch1][Ring1][C][NH3+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][O][Ring2][Ring1][Ring1],2.03862,0.902140983974,3.93688044767534 +76719,"CCn1c(SCC(=O)N(C)CC(=O)Nc2cc(C)ccc2C)nc2ccccc21 +",[C][C][N][C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],3.86224,0.581574027732,2.13748030613661 +37318,"Cc1cc(NC(=O)c2cc(C(C)(C)C)on2)n(Cc2ccccn2)n1 +",[C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][Branch2],3.17262,0.777567371142,2.57631914826455 +247647,"CC(C)[C@@H](CS)C[NH+]1CCN(c2ccccc2)CC1 +",[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][S][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],1.5935,0.78441533428,4.05563919393106 +212757,"CC[C@H](C#N)Oc1c(F)cc(C=O)cc1F +",[C][C][C@H1][Branch1][Ring1][C][#N][O][C][=C][Branch1][C][F][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][=Branch2][F],2.45828,0.738925143107,3.24458285217109 +143281,"Cc1ccc(-c2nc(C)c(C(=O)N[C@@H](c3ccc(F)cc3)[C@H]3CCCO3)s2)o1 +",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][C][C][C][O][Ring1][Branch1][S][Ring2][Ring1][=Branch1][O][Ring2][Ring1][O],4.80914,0.638289978984,3.25799101273604 +173017,"O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cccs2)CC1 +",[O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N],2.9997,0.837990044944,1.84180467586808 +137670,"CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)CC1=O +",[C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=O],4.28522,0.600399085084,3.12097963671074 +25103,"C[C@@H](O)CN(C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1 +",[C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][Ring1][Ring1],1.9311,0.874588258169,3.20162641412414 +26517,"C[C@H]1CCC[C@H](C[NH2+]CCNS(=O)(=O)c2cccs2)C1 +",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][Ring2][C][NH2+1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Ring1],1.4161,0.75487564988,4.05240838289801 +195317,"O=C(NC[C@@H]1CCC[NH+](Cc2ccccn2)C1)c1cccs1 +",[O][=C][Branch2][Ring1][=Branch1][N][C][C@@H1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1],1.368,0.884475219086,4.05949195839623 +249416,"Cc1nc(Cc2nnc(SCC[S@](=O)c3ccccc3)o2)cs1 +",[C][C][=N][C][Branch2][Ring1][#Branch2][C][C][=N][N][=C][Branch1][S][S][C][C][S@][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][S][=C][S][Ring2][Ring1][=Branch1],3.32522,0.587576999471,3.22559875663716 +170540,"CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1[NH2+][C@@H]1CCNC1 +",[C][C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C@@H1][Ring1][=Branch2][NH2+1][C@@H1][C][C][N][C][Ring1][Branch1],1.1265,0.730948835784,5.83001944942543 +224133,"CC(C)[C@@H](C)NC(=O)C1CCN(C(=O)c2ccccc2O)CC1 +",[C][C][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#C],2.4051,0.895662253496,2.40371097576132 +70804,"O=C(CCc1ccccc1)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 +",[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][N],-0.0151,0.829736755772,2.60532751335845 +45820,"CC(=O)Nc1ccc(CC(=O)NC[C@H](O)c2ccco2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C],1.6303,0.762509803955,2.47253163902423 +134715,"O=C(Cn1cc(Cl)cn1)NCc1ccco1 +",[O][=C][Branch1][N][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1],1.4459,0.887399889822,2.19091369273964 +48088,"Cn1cc(NCc2nnc(-c3ccccc3Br)o2)cn1 +",[C][N][C][=C][Branch2][Ring1][Branch1][N][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][Ring1][N][C][=N][Ring2][Ring1][Ring1],2.8447,0.788865057799,2.40477388557711 +167345,"CCC1(CC)CC[NH+]([C@H]2CCCCC[C@@H]2[NH3+])C1 +",[C][C][C][Branch1][Ring1][C][C][C][C][NH1+1][Branch1][O][C@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][NH3+1][C][Ring1][#C],1.0246,0.70031005626,5.49081887752543 +26768,"C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(Cc2cccc(F)c2F)C1=O +",[C][C@@][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Ring2][Ring1][#Branch1][=O],4.2388,0.771761193322,2.6965785152408 +211527,"CC(C)N(Cc1ccc(C#N)cc1)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O +",[C][C][Branch1][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O],2.01578,0.78132751676,2.93742186732008 +116244,"COc1cccc(-c2nc3cnccn3c2NCCC(=O)Nc2ccc(F)c(F)c2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][=C][C][=N][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][=N],4.1238,0.449629361612,2.4147526232221 +218203,"C[C@H]([C@H]1CCC[NH2+]C1)[NH+]1CC2(CCCC2)C1 +",[C][C@H1][Branch1][=Branch2][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][NH1+1][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2],-0.1928,0.669840245033,6.09738197922401 +202194,"O=C(Nc1cnc(-c2ccccc2)s1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 +",[O][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],3.9859,0.742874116029,3.31543676796808 +174255,"CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)N3C[C@H](C)Oc4ccc(C)cc43)CC2)cc1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N],4.22972,0.655661352257,2.82070531718853 +67590,"CC[C@@H](C(=O)Oc1ccc(OC(F)(F)F)cc1)c1c(C)noc1C +",[C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],4.28924,0.574014949425,2.962130194436 +238982,"Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCCC1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],4.82412,0.574559730994,1.94868952901294 +61983,"CCOc1ccccc1C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1],1.8281,0.82027709688,3.74180224853575 +77571,"Cc1ccnn1C[C@@H](C)CNC(=O)c1cc(C2CC2)nc2c1cnn2C +",[C][C][=C][C][=N][N][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=N][N][Ring1][Branch1][C],2.41672,0.73900018936,3.1245532137023 +131552,"CC(=O)N(C)c1ccccn1 +",[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],1.0643,0.607535186552,2.10940495168184 +67731,"CCOC(=O)c1c(N)oc2c(-c3ccc(Cl)cc3)c3c(C(=O)OCC)c(N)oc3cc12 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][N][O][C][=Ring1][O][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],5.0172,0.39470369871,2.88925128857556 +108229,"C[NH+](Cc1ccccc1)Cc1nc(C(C)(C)C)no1 +",[C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2],1.582,0.915574950729,3.74798307395041 +171880,"C[C@H]1OCC[C@@H]1C(=O)NNc1ccc(OC(F)(F)F)cc1 +",[C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],2.4533,0.838587996058,3.27219453545515 +122849,"c1cnc(N2CCC[NH+](Cc3ccc(OC[C@@H]4CCCO4)cc3)CC2)nc1 +",[C][=C][N][=C][Branch2][Ring2][C][N][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][O],1.3296,0.841856121517,3.95213658803106 +49488,"Cc1cccc(CN(Cc2cccc(C)n2)C(=O)[C@@H]2C[C@H]2c2ccccc2)n1 +",[C][C][=C][C][=C][C][Branch2][Ring2][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][O],4.42594,0.616403647744,3.06991389735143 +169007,"C[C@H]1CC(C(=O)Nc2cccc(Cl)c2SCC(F)F)C[C@@H](C)O1 +",[C][C@H1][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][C][C][Branch1][C][F][F][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch1],4.8393,0.727391987499,3.71490195876859 +175353,"C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3cc(C)nc4ccccc34)C[C@H]2C(=O)OC)CC1 +",[C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch2][Ring2][=Branch2][C][N][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][=C],4.19152,0.510155372711,3.71989532619465 +120919,"[NH3+]C[C@@]1([C@@H](O)c2cccc(Cl)c2)CCOC1 +",[NH3+1][C][C@@][Branch1][S][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][C][Ring1][=C],1.022,0.843310492137,3.98922405880633 +50406,"CC1(C)Cc2cccc(OCC#CCNC(=O)c3ccccc3)c2O1 +",[C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][Branch2],3.2123,0.859690542585,2.45287623617664 +245139,"C[C@@H]1C[C@@H](C)CN(C(=O)NC2CC[NH+](C[C@@H]3CCOC3)CC2)C1 +",[C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][N][C][Ring2][Ring1][=Branch1],0.7577,0.818500155843,4.59358157914822 +242977,"CC(=O)Nc1cccc(OCC#CCNC(=O)CC(C)C)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][O][C][C][#C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C],2.1895,0.793983704163,2.30950696374413 +42243,"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1F +",[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.5249,0.521009632364,1.98573168001147 +118887,"Cc1cc(OCCn2c([C@@H](C)NC(=O)c3cccnc3)nc3ccccc32)cc(C)c1Cl +",[C][C][=C][C][Branch2][Ring2][=Branch1][O][C][C][N][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][=C][C][Branch1][C][C][=C][Ring2][Ring1][=C][Cl],5.27154,0.402848299141,2.76971823681487 +2038,"C[C@H](CCC[NH3+])NS(=O)(=O)C1CCS(=O)(=O)CC1 +",[C][C@H1][Branch1][Branch1][C][C][C][NH3+1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2],-1.1064,0.682408646644,3.87510407383435 +198208,"COc1cc(NC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)ccc1N1CCCC1=O +",[C][O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O],3.2151,0.723833213583,2.47428809266854 +182762,"Nc1cn[nH]c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 +",[N][C][C][=N][NH1][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],2.0995,0.811196644793,2.52037492363713 +134502,"C[C@H](SCc1cccc(C(N)=O)c1)C(=O)N[C@H](C)c1ccccc1 +",[C][C@H1][Branch2][Ring1][C][S][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2846,0.797107325721,2.6664415677006 +173604,"Nc1cnc(-c2ccc3c(c2)OCCO3)cn1 +",[N][C][=C][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][Ring1][S],1.497,0.809666539768,2.2775364279944 +217331,"O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCCCO +",[O][=C][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Ring2][Ring1][O][C][C][C][C][C][O],2.9236,0.315052353422,3.36995009380329 +243151,"CO[C@@H](CNC(=O)[C@@H](C)CSC)c1ccc(F)cc1 +",[C][O][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.6285,0.83402234433,3.08035500035529 +77562,"CCCc1cc(=O)[nH]c(SCC(=O)NC(=O)NCc2ccco2)n1 +",[C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][Branch1],1.4335,0.518884754293,2.5966074646235 +248148,"C=CCC[C@H](C)OC(=O)/C=C/c1ccco1 +",[C][=C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1],3.1907,0.413458588089,3.04300231549846 +62392,"CC[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)[O-] +",[C][C][C@H1][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1],1.6458,0.885701344217,2.97668657583684 +208663,"O=C(c1cccnc1)N1CCN(Cc2ccccc2Br)CC1 +",[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][=C],2.8021,0.839411784538,1.86966806872522 +96659,"CN(C)c1ccc(/C=N/[N-]S(C)(=O)=O)cc1[N+](=O)[O-] +",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][N][/C][=N][/N-1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],1.328,0.465592707618,3.37953786660144 +145747,"C[C@H](OCc1cc(Cl)ccc1N)c1ccccc1 +",[C][C@H1][Branch1][#C][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2,0.804361552947,2.4103175919339 +87108,"CNC(=O)Nc1ccccc1 +",[C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.4379,0.630807413755,1.37049661421286 +46817,"CN1CCO[C@@H](CN(C(=O)CCCn2cccn2)c2nccs2)C1 +",[C][N][C][C][O][C@@H1][Branch2][Ring1][#Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][#Branch1],1.4836,0.765073520479,3.29583147930498 +156469,"COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)cc(OC)c1OC +",[C][O][C][=C][C][Branch2][Ring2][=Branch1][/C][=C][\O][C][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][NH1+1][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][O][C],3.095,0.645328799762,4.18898987300327 +36362,"CC[C@H]1CCCC[C@H]1[NH2+][C@@H]1CCO[C@]2(CCOC2)C1 +",[C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][NH2+1][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2],1.8567,0.853230094692,5.40983520726078 +17927,"Cc1cn(CC(=O)Nc2c[nH+]c3n2CCCC3)c(=O)[nH]c1=O +",[C][C][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][NH1+1][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring2][=O],-0.56438,0.826248075365,3.47774767480462 +23784,"COC(=O)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1Cl)C1CC1 +",[C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][C][Ring1][Ring1],3.822,0.756224701599,2.76977097106322 +208748,"COc1ccc(F)cc1NC(=O)NC[C@H](O)C1CCOCC1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1],1.7433,0.779454589531,2.66108052239892 +64639,"C=CCOc1ccccc1C(=O)N/N=C(/C)c1cc(O)ccc1O +",[C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][/N][=C][Branch1][C][/C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O],2.8166,0.327200990596,2.33534646644697 +81473,"Cc1ccc2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)oc2c1C +",[C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][O][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N][C],3.89274,0.571153181505,2.99775006611389 +156844,"CCCCNC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1 +",[C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C],2.6371,0.753180382083,1.93770145366655 +199828,"CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5cccc(C)c5)[C@H](C)C4)nc(C)n3n2)cc1 +",[C][C][C][=C][C][=C][Branch2][Branch1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][C][Ring1][=C][N][=C][Branch1][C][C][N][Ring2][Ring1][=Branch2][N][=Ring2][Ring1][N][C][=C][Ring2][Ring2][C],3.47454,0.424169603444,3.10477963739623 +118868,"CC(C)c1ccc(S(=O)(=O)N(C)CC(C)(C)O)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][S],2.2014,0.904632175091,2.19257045058888 +210934,"Cc1nc(N)sc1C(=O)N1CCC[C@@H](c2[nH+]ccn2Cc2cscn2)C1 +",[C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][S][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][P],2.17392,0.742626266227,4.0558796373061 +190488,"CC1(C)[C@]2(C(=O)[O-])CC[C@@]1(C)C(=O)C2 +",[C][C][Branch1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@@][Ring1][=Branch2][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][O],0.5218,0.624788766719,4.81948559876197 +168260,"Cc1noc(CC[NH2+][C@H]2C[C@@H](c3ccccc3)C[C@@H](C)C2)n1 +",[C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][NH2+1][C@H1][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][Ring1][=N][=N][Ring2][Ring1][Branch1],2.45632,0.922110233284,4.19946820094855 +3059,"COc1cccc(/C=C(/C(=O)OC2CCCCC2)n2nnnc2C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][Branch1][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],2.86412,0.609327470843,2.6297223900228 +224186,"COc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N],3.8754,0.776831372511,1.94899679715597 +201883,"CCOC(=O)C1(C)CCN(C(=O)c2cnn(C(C)C)c2C2CC2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring2],3.1468,0.757194499145,2.74462386061103 +145916,"CCCCc1nnc(NC(=O)Cc2cn3ccsc3n2)s1 +",[C][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][S][Ring1][P],2.7711,0.753176332179,2.58442672257593 +191163,"C[C@H]([NH2+]CCCC(=O)NC1CC1)c1cc(Cl)ccc1Cl +",[C][C@H1][Branch1][#C][NH2+1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],2.6766,0.743544391722,3.50202809708003 +162368,"Cc1ccc(C(=O)N(C)Cc2ccc(Cl)nc2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1],3.62404,0.787455189106,1.98422404713969 +79693,"Nc1ccc2c(N[C@H](Cc3ccccc3)C3CC3)ncnc2n1 +",[N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=N][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1],3.0402,0.748880568604,2.87570644894486 +190769,"CC[C@@H](C#N)OC(=O)c1cn(CCC(C)C)nn1 +",[C][C][C@@H1][Branch1][Ring1][C][#N][O][C][=Branch1][C][=O][C][=C][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][N][=N][Ring1][#Branch2],1.78318,0.723923624024,3.23855994118129 +244031,"O=c1[nH]c([O-])c([C@@H](Nc2ccccc2)c2ccco2)c(=O)[nH]1 +",[O][=C][NH1][C][Branch1][C][O-1][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1],0.9313,0.672546064255,3.30940225228194 +53164,"COC(=O)N1CC[C@@H]([NH2+][C@H](C)c2cc(C)c(C)cc2C)C1 +",[C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Branch1][NH2+1][C@H1][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Ring1][P],2.07696,0.930518650365,3.98164875854603 +213519,"O=C([O-])[C@H]1C[C@H]2CCCC[C@H]2[NH+]1CC(=O)N1CCCC1 +",[O][=C][Branch1][C][O-1][C@H1][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][NH1+1][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],-1.4253,0.729634953055,4.92825482973524 +166888,"C[C@H](Cc1ccsc1)N(C)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 +",[C][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][=C][Ring1][=C],3.09088,0.74311355979,3.03131169631558 +229473,"O=C(Nc1cccc(C(=O)N2CCC[C@@H]2CN2CCOCC2)c1)NC1CC1 +",[O][=C][Branch2][Ring2][C][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][N][C][C][C][Ring1][Ring1],1.9073,0.833070072223,2.61482311559762 +78573,"CCc1nn(C)c(OC)c1CN1CC[C@@H](c2ccccc2OC)C1 +",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][C][C@@H1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N],2.9892,0.808412448228,2.86937343147046 +234901,"C=C(C)COc1c(C[NH+]2CCC[C@H](C(=O)NN)C2)cccc1OC +",[C][=C][Branch1][C][C][C][O][C][=C][Branch2][Ring1][C][C][NH1+1][C][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][N][C][Ring1][#Branch2][C][=C][C][=C][Ring1][P][O][C],0.4349,0.298719703231,4.28461263543883 +6960,"COc1cccc(C(=O)NC[C@H](C)N(C)c2ccccc2)c1F +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][F],3.089,0.87927826101,2.54315654581627 +71327,"CNC(=O)[C@H]1CCC[NH+](Cc2ccc(C(=O)OC)c(F)c2)C1 +",[C][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][=C][Ring1][O][C][Ring2][Ring1][C],0.1532,0.798882432163,4.14230865060692 +185325,"CCS(=O)(=O)N1CCN(Cc2nc(C)c(C)s2)CC1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][C][Ring1][=C],1.22724,0.849352286102,2.36467912103931 +246436,"C[C@@H]1COCCN1C(=O)NCCC1CCCCC1 +",[C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1],2.3871,0.840319269636,2.7150078460237 +215192,"Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)co2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=N][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][O][Ring2][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][N],3.46494,0.629324445126,2.20399689557127 +124479,"CO[C@@]1(C)C[C@@H](NC(=O)c2n[nH]c3ccccc23)C1(C)C +",[C][O][C@@][Branch1][C][C][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][Ring1][P][Branch1][C][C][C],2.4963,0.91012574642,3.52922450892995 +138881,"Cc1cc(F)ccc1CCNC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12 +",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.06072,0.510536107865,2.68558387791222 +36826,"Cc1cccc(NC(=O)CCCc2ccc3c(c2)CC(=O)N3)c1Cl +",[C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1][Cl],4.10442,0.826551505672,2.20771990806242 +194661,"C[C@@H]1C[C@@H](NC(c2cccs2)c2cccs2)C[NH+]1C1CC1 +",[C][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][NH1+1][Ring1][P][C][C][C][Ring1][Ring1],2.6967,0.862329089076,4.62156048106029 +219515,"C[C@@H](Cn1ccnc1)[NH2+]Cc1cccc(-n2cccn2)c1 +",[C][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O],1.2209,0.747794003644,3.71038019011083 +101825,"COc1ccccc1OC(=O)c1ccc([N+](=O)[O-])o1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],2.4156,0.363811973672,2.02370874033148 +8865,"CC(C)[NH+]1CC[C@H](CNc2c(F)c(F)nc(F)c2F)C1 +",[C][C][Branch1][C][C][NH1+1][C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][Ring1][P],1.3631,0.655110452056,4.7966862506443 +113779,"COc1cc(NC(=O)c2cn(C)c3ccc(Cl)cc3c2=O)c(OC)cc1Cl +",[C][O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch2][Cl],4.1148,0.680078791161,2.15003802005008 +242411,"Cc1cncc(NC(=O)CCc2ccc(Br)cc2)c1 +",[C][C][=C][N][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C],3.72382,0.906501159287,1.85910535378093 +168394,"C[C@H](Sc1ccc(F)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 +",[C][C@H1][Branch1][=N][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],4.8436,0.586267169673,2.35932468609819 +34477,"COCCOc1ccccc1NC(=O)Nc1cc(-c2ncco2)ccc1C +",[C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C],4.31922,0.582341397086,2.21194548846524 +62576,"Cc1ccccc1[C@H](NC(=O)NC[C@@H](C)C[C@@H](C)O)C(C)(C)C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C],3.78842,0.724149879693,3.40858223259313 +13487,"N#CC1(NC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)CCOCC1 +",[N][#C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][Cl][=C][Ring1][=N][O][C][C][O][C][C][Ring2][Ring1][#Branch1],3.51518,0.860939486269,2.49966770421565 +60866,"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccnc1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1],3.8009,0.615498379006,2.07111243874808 +150726,"CN[C@@]1(C#N)CC[C@H](Sc2nnc3n2CCCCC3)C1 +",[C][N][C@@][Branch1][Ring1][C][#N][C][C][C@H1][Branch1][S][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C],2.13088,0.927251669608,3.94484893853113 +86139,"C=C(C)COc1ccc(C(=O)Nc2cccc(N(C)C(C)=O)c2)cc1 +",[C][=C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2],3.8765,0.787098922905,2.04698300875189 +141003,"Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccnc1)C1=C(N2)c2ccccc2C1=O +",[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],1.644,0.707843664194,3.09589639941844 +140878,"COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N(C)c3ccccc3)n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=N][NH1][C][Branch2][Ring1][=Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],3.6239,0.655642551882,2.75710012795059 +96681,"C[C@@H](c1ccccn1)N(C)C(=O)[C@H](C)Cc1cccc(C(F)(F)F)c1 +",[C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],4.4986,0.760794717144,3.04616957981563 +131372,"CCCc1cn(C2CC[NH+](C3CCN(C(C)C)CC3)CC2)nn1 +",[C][C][C][C][=C][N][Branch2][Ring1][#Branch2][C][C][C][NH1+1][Branch1][S][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][C][Ring1][#C][N][=N][Ring2][Ring1][Ring2],1.3232,0.899186390014,3.86391739535146 +184843,"CC[C@H]1CCCCN1C(=O)NCc1cn2cc(Br)ccc2n1 +",[C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2],3.5709,0.882156663601,2.92883082371051 +228927,"COc1ccc(CNCCc2nc(C)cs2)cc1O +",[C][O][C][=C][C][=C][Branch1][#C][C][N][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][S][O],2.49802,0.796291589671,2.14791048198606 +9170,"O=C1N=C([O-])/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1c1ccc(F)cc1 +",[O][=C][N][=C][Branch1][C][O-1][/C][=Branch2][Ring1][=Branch2][=C][/C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.4762,0.469091513427,2.64789141272561 +30808,"C[C@H](O)CCC(=O)Nc1ccc(Br)cc1[N+](=O)[O-] +",[C][C@H1][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],2.4568,0.643963033144,2.53576849691127 +156496,"CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](O)c1ccccc1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6258,0.873842163753,2.89511544839718 +123147,"Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N[C@@H](C)c1ccc(Cl)cc1 +",[C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.21092,0.561653455412,2.53853551380811 +134698,"COCC[C@@H](C)C(=O)N(Cc1ccco1)c1ccc(C)cc1 +",[C][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.79382,0.757459897847,2.70080335118304 +152649,"Brc1ccc(-c2nnc(COc3ccccc3Br)o2)cc1 +",[Br][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2],4.8406,0.591029098003,1.99002268726697 +121818,"C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1 +",[C][C@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.9179,0.511051673532,2.17752468609819 +63048,"[NH3+]Cc1ccc(O[C@@H]2CCOC3(CCC3)C2)c(Br)c1 +",[NH3+1][C][C][=C][C][=C][Branch1][P][O][C@@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][Branch1][C][Br][=C][Ring1][P],2.6715,0.924056092526,4.12852431613247 +64235,"C[C@H]1CCCN(c2ccc(C(=O)NC3=NCCS3)cc2[N+](=O)[O-])C1 +",[C][C@H1][C][C][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][C][S][Ring1][Branch1][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][#Branch1],2.6637,0.667512931509,2.92895668938901 +12904,"Cc1nc(-c2cccc(NC(=O)c3cc(F)cc4[nH]cnc34)c2)n[nH]1 +",[C][C][=N][C][Branch2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][=C][Ring2][Ring1][Ring1][=N][NH1][Ring2][Ring1][Branch2],3.04782,0.52913039991,2.5013223900228 +223757,"C[NH+]1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)C#N)CC1 +",[C][NH1+1][C][C][N][Branch2][Ring1][#Branch2][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][=C][Branch1][Ring1][C][#N][C][#N][C][C][Ring2][Ring1][#Branch1],-0.54024,0.780790879184,3.82759569991762 +12411,"C[C@H](c1ccc(Cl)cc1)N(C(=O)C[C@@H](O)c1ccccc1)C1CC1 +",[C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],4.5157,0.800910878296,2.87649598790725 +145554,"Cc1sc2ncn3nc(Cn4cc([N+](=O)[O-])cn4)nc3c2c1C +",[C][C][S][C][N][=C][N][N][=C][Branch1][S][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][N][=C][Ring1][=C][C][=Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C],2.10884,0.422644724931,2.85232888539987 +74125,"CSc1nc(C)cc(C(=O)NC(C)C)n1 +",[C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][Ring1][=N],1.64512,0.632723324415,2.2651885034193 +108305,"CC[C@@H](NC(=O)N1CCCN(S(C)(=O)=O)CC1)c1cccs1 +",[C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1],1.8761,0.911397352069,2.74799263239363 +72498,"CCc1ccc(C2=CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][S][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],3.3187,0.804892053615,3.4148327236493 +58199,"O=C(CC1=c2ccccc2=[NH+]C1)OCc1nnc(-c2ccccc2)o1 +",[O][=C][Branch1][#C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][O][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O],-0.2654,0.672551919042,3.14924562287103 +168259,"C[C@@H]1CCC[NH+](CCNC(=O)NCc2csc(N(C)C)n2)C1 +",[C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][C][Ring2][Ring1][Branch1],0.3231,0.721821917124,4.48440812178619 +116853,"CC[C@@H](O)c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 +",[C][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],4.1663,0.787719631405,2.33181985893547 +134981,"CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1 +",[C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C@H1][C][C@@H1][Ring1][Branch2][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S],2.9401,0.77427427718,3.91682592363608 +13923,"O[C@@H](CSc1nccn1-c1ccccc1)C(F)(F)F +",[O][C@@H1][Branch2][Ring1][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2.8876,0.872096431209,2.81828176770948 +21157,"C[C@@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC4(c5cccs5)CCOCC4)cc1c32 +",[C][C@@H1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][O][C][C][Ring1][O][=C][C][Ring2][Ring1][=C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][N],2.9475,0.690678238985,3.42854641866647 +81135,"CCC(=O)c1ccn(CCCC(=O)OC)c1 +",[C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch2][C][C][C][C][=Branch1][C][=O][O][C][C][=Ring1][N],2.034,0.549982179754,2.36844532849519 +190964,"CCCn1nccc1C(=O)NC[C@@H](O)c1ccc(C(C)C)cc1 +",[C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],2.8799,0.818882814251,2.66733274773935 +11377,"COc1ccc(N2CCN(C(=O)Cc3ccc[nH]3)CC2)cc1F +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][F],2.0537,0.943098915479,2.26772438835845 +62837,"C[NH+](C)[C@H](CNC(=O)c1ccc[nH]c1=O)c1ccccc1Cl +",[C][NH1+1][Branch1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],0.6439,0.770637867716,3.53031167400775 +63831,"CC[C@H]1CCC(=O)[C@@H]([C@@H]2CCCC[NH2+]2)C1 +",[C][C][C@H1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1][C][Ring1][=N],1.4977,0.743122947317,4.74939650572313 +216380,"CN(C)C(=O)Sc1cccc(CNc2cc(F)cc(F)c2)c1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch1][P][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][S],4.3506,0.813775623637,2.33342222225611 +87860,"C[NH2+]C1CCC([NH+](C)Cc2ccc(Br)c(C)c2)CC1 +",[C][NH2+1][C][C][C][C][Branch2][Ring1][Ring2][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][P],1.27662,0.840975253097,4.96855549775302 +47814,"Cc1c(NCC(=O)Nc2ccc(OC(F)F)cc2)cccc1[N+](=O)[O-] +",[C][C][=C][Branch2][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],3.55522,0.573541002206,2.07500441343417 +32131,"COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(C)=O)cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2],3.038,0.599052343999,2.48904519260725 +126144,"O=C(Oc1ccccc1F)c1ccc(N2CCCS2(=O)=O)cc1 +",[O][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N],2.5848,0.637179819556,2.15744793865431 +164973,"C[C@@H](CC[NH3+])NC(=O)CC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 +",[C][C@@H1][Branch1][Ring2][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][C][C@][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C@@][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N],2.5098,0.802717690329,5.77634546383711 +122164,"CC1=N[C@@H](C(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)C(C)=C1C +",[C][C][=N][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2][C],1.243,0.701027813539,3.52382334233682 +1854,"COc1cccc(NC(=O)CSCCc2ccccc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],3.6096,0.773839852492,1.6957102030299 +168797,"CC(C)Sc1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 +",[C][C][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring1][N][C][=C][Ring2][Ring1][N],5.947,0.188632689949,2.48314348373152 +234810,"CS[C@H]1CC[C@@H](NC(=O)C[C@H](C)c2ccccc2C(F)(F)F)C1 +",[C][S][C@H1][C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Branch1],4.5993,0.807613988444,3.49750855217519 +89700,"O=C(NCc1nc(-c2ccco2)n[nH]1)N[C@H](CO)c1ccc(Cl)cc1 +",[O][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.2509,0.538275819271,2.936654307096 +231175,"CCS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2ccccc2C(C)C)C1 +",[C][C][S][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2],3.5389,0.790832256591,3.14270021220106 +116962,"CCC[C@H](C)[NH2+]C[C@H]1C[NH+]2CCN1CC2 +",[C][C][C][C@H1][Branch1][C][C][NH2+1][C][C@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1],-1.6789,0.594339239237,6.77434653974495 +26401,"C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H](C)C2)c1 +",[C][=C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][S],4.602,0.538776820806,2.75024523606022 +7853,"CSc1nc2nc(C)c(CC(=O)NCc3ccccc3Oc3ccccc3)c(C)n2n1 +",[C][S][C][N][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][#Branch2][N][=Ring2][Ring1][=N],4.11424,0.425107416845,2.39592496548658 +32507,"Cc1ccc(C(=O)N[C@@H](C)CCC2CCCC2)cc1[N-]S(C)(=O)=O +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][N-1][S][Branch1][C][C][=Branch1][C][=O][=O],4.04852,0.77552860712,3.44257433644784 +225743,"C=C(C)COc1cccc(NC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1 +",[C][=C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1],3.7538,0.79390119387,2.25292242753449 +123817,"CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ncoc2C)CN1Cc1cccnc1N +",[C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][N][Ring1][=C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N],0.46922,0.686449225908,3.50338190966848 +100666,"CCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N=C2S1 +",[C][C][C][C][C][C][=N][N][C][=Branch1][C][=N][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N][C][=Branch1][C][=O][N][=C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][=Branch2],6.45287,0.397650022032,2.86632941735358 +91506,"C[C@@H]1[NH2+]CCC[C@H]1OCCCCCO +",[C][C@@H1][NH2+1][C][C][C][C@H1][Ring1][=Branch1][O][C][C][C][C][C][O],0.2799,0.62211280101,4.40802539991936 +50848,"Nc1oc2ccc(F)cc2c(=O)c1[C@@H]1N[C@H](C(=O)[O-])CS1 +",[N][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C@@H1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][S][Ring1][Branch2],-0.0322,0.824955322197,3.96075660442067 +60200,"Cc1cccc(CSCC(=O)Nc2cc(C#N)ccc2OC(F)F)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][O][C][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][F][F][=C][Ring2][Ring1][Branch2],4.34,0.762540388541,2.21882332408873 +169385,"COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])cc1C +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C],0.29672,0.816291584365,2.83828191402359 +842,"CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-] +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][O-1],-0.0113,0.732696378379,3.24672577009999 +52071,"Cc1ccccc1CNC(=O)c1ccc(Cl)nc1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],2.97342,0.853966663118,1.73850682870685 +83084,"CNC(=O)C1(N(C)Cc2ccccc2)Cc2ccccc2C1 +",[C][N][C][=Branch1][C][=O][C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],2.402,0.939186064829,2.37040247806588 +220722,"CCCC[C@H](C(=O)OC)C(=O)c1ccc2nccnc2c1 +",[C][C][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.7919,0.46090889308,2.73609375784436 +214914,"O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NCc1ccccc1 +",[O][=C][Branch2][Ring1][Ring2][C][O][/N][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2617,0.482784490534,2.04543277996684 +93060,"O=S(=O)(c1ccc(/N=C/c2ccccc2)cc1)N1CCc2ccccc21 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],4.1886,0.627919988725,2.11289204007095 +128024,"CCO[C@H](NC(=O)c1ccccc1)c1cccc2ccccc12 +",[C][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.3049,0.684041380197,2.46016683930077 +56445,"Cc1cc(C[C@@H](C(=O)[O-])c2cccc(Cl)c2)n(C)n1 +",[C][C][C][=C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][C],1.45812,0.85853716154,3.17906621562731 +138174,"Cc1ccc([C@H](NC(=O)NCC(F)(F)F)C2CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1],3.30762,0.86031615482,2.61538040477233 +25677,"CCC(=O)N1CCC([NH+]2CCCCC[C@H]2c2cccc(C)c2)CC1 +",[C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][NH1+1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],2.89602,0.898621071332,4.11628497607678 +104404,"O[C@@H]1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F +",[O][C@@H1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][C][Branch1][C][F][Branch1][C][F][F],3.8836,0.82530774802,3.32506895244602 +29011,"Cc1nccn1-c1ccc([C@H](C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 +",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1],3.66552,0.486266268355,2.79388604015744 +56351,"Cc1cccc(C)c1NC(=O)CN1c2ccccc2C[C@H]1C +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C],3.69314,0.910182408079,2.39267059684061 +15224,"Cn1cccc(NC(=O)c2ccccc2Oc2ccccc2)c1=O +",[C][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O],3.4299,0.784398083792,1.8471719344248 +90880,"CNS(=O)(=O)c1cc(NC(=O)[C@@H]2CCCO2)ccc1C +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][C],1.02062,0.881043552623,2.55531620896814 +43389,"CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)COc1ccc(C)cc1 +",[C][C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][/N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.30802,0.628396221355,2.28868118177135 +26735,"C[NH2+]C[C@@H](C)C(=O)N(C)c1cccc(C#N)c1 +",[C][NH2+1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],0.35038,0.832262112937,3.72814089021811 +20379,"CC[C@H]([NH2+][C@@H](C)C[C@@H]1CCCCC[NH2+]1)C(C)C +",[C][C][C@H1][Branch1][S][NH2+1][C@@H1][Branch1][C][C][C][C@@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1][C][Branch1][C][C][C],1.269,0.711433659618,5.65348614430121 +98080,"C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccnc(C(=O)N(C)C)c2)[C@@H]1C +",[C][C@@H1][C][C][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C@@H1][Ring2][Ring1][#Branch1][C],1.6628,0.821226974593,3.28546642778912 +158999,"O=C(C[C@H]1CSCC[NH2+]1)N1CC[NH+](C2CCCC2)CC1 +",[O][=C][Branch1][#Branch2][C][C@H1][C][S][C][C][NH2+1][Ring1][=Branch1][N][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O],-1.275,0.719966341016,5.41341078286881 +199051,"CN1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1 +",[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][=Branch1],-0.1461,0.881472150347,2.06638284989691 +133070,"CC[C@@H](C)N(CC)c1cc(C(=O)[O-])c2ccccc2[nH+]1 +",[C][C][C@@H1][Branch1][C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=N],1.6422,0.838166027086,4.308496069108 +194095,"CSc1ccccc1C(=O)N1CC(=O)N(c2ccccc2C)C[C@H]1C +",[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=C][C],3.59442,0.771281258454,2.71599518621688 +35968,"COc1ccc2cc(CNC(=O)N3CCC[C@H](O)C3)ccc2c1 +",[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1],2.5147,0.913640254684,2.43532536137571 +63654,"Cc1nn(C(C)(C)C)cc1[C@H](C)NC[C@@H]1CCC[NH+]1CC(C)C +",[C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@H1][Branch1][C][C][N][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][Branch1][C][C][C],2.30042,0.844372540404,4.96978239123935 +56397,"COc1ccc(Cl)c2sc(N(C[C@@H]3CCCO3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][S][C][Branch2][Ring2][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][C][Ring2][Ring1][#C][=Ring2][Ring1][#Branch2],3.7665,0.479161521616,2.97897423088376 +92826,"C[C@H]1C[C@H](c2ccc(F)cc2)CN1c1cc(-n2cccn2)nc(N)n1 +",[C][C@H1][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Ring1][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][N],2.766,0.79036327835,3.34596912732694 +167306,"COc1cccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3O)C2=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=Branch1][P][=C][\N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring2][=O][=C][Ring2][Ring1][O],0.8021,0.338693476576,2.32995381041011 +68841,"CCCNC(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21 +",[C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][Ring2][Ring1][=Branch1],2.1543,0.827808390155,2.7450760554619 +86289,"CCN[C@]1(C#N)CC[C@H](N2CCO[C@H](C)C2)C1 +",[C][C][N][C@][Branch1][Ring1][C][#N][C][C][C@H1][Branch1][N][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][=C],1.13148,0.809469235975,3.95935349291004 +25638,"CN(C)c1nc(Nc2ccc(Cl)cc2Cl)nc(N(C)C)n1 +",[C][N][Branch1][C][C][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][C],3.054,0.920641007103,2.36558127225403 +8226,"O=C1C[C@H](C(=O)NCCC2=CCCCC2)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21 +",[O][=C][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][S][C][=Ring1][S][Ring2][Ring1][#C],4.9397,0.55438162405,3.23432516834488 +125116,"CCOc1ccc(NC(=O)C(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1F +",[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][F],1.3922,0.832476815633,2.99116480698128 +210323,"Cc1cc(S(=O)(=O)N2CCO[C@@H](c3ccsc3)C2)sc1C +",[C][C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][O][S][C][=Ring2][Ring1][Ring1][C],3.18864,0.84713525715,3.19949401860055 +155095,"C[C@H](NC(=O)N1CCO[C@@H](c2cccc(F)c2)C1)c1ccccc1 +",[C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6698,0.908707388673,2.76467360483932 +244943,"C[NH+](C)[C@H](CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1cccs1 +",[C][NH1+1][Branch1][C][C][C@H1][Branch2][Ring2][C][C][N][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][S][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],2.3714,0.58648210998,3.79227867708412 +91348,"CCOC(=O)N1CCC(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)Nc3ccc(C)c(F)c3)[C@@H]4C2=O)CC1 +",[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][N][N][C][C@][C][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][=O][C][C][Ring2][Ring1][N],2.47552,0.701669678662,4.89214640553105 +199368,"CCC(CC)C(=O)NC[C@@H](C)Oc1ccc(C)cc1 +",[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.31472,0.804739828937,2.4584165114853 +63956,"CC(C)(C)C(=O)Nc1ccc(C(=O)[O-])cc1Br +",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Br],1.7972,0.9113699022,2.60036378463776 +163155,"CCOc1ccc(C2=CCN(C(=O)c3ccn(C4CCCC4)n3)CC2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],4.3264,0.759417218571,2.45929480312332 +3096,"O=C(N=c1[nH]c2ccccc2[nH]1)c1cc(Cl)ccc1[N+](=O)[O-] +",[O][=C][Branch1][#C][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],2.7987,0.55717309174,2.63275933733564 +146383,"C[C@@H](C(=O)N[C@@H]1CCSc2ccccc21)n1cncn1 +",[C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=N][C][=N][Ring1][Branch1],2.1924,0.943089256913,3.199102254181 +161896,"Cc1cc(NC(=O)N[C@@H](C)CCCO)ccc1-n1cnnn1 +",[C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][O][=C][C][=C][Ring1][S][N][C][=N][N][=N][Ring1][Branch1],1.25322,0.753484635315,2.78453908319296 +13597,"Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N],3.01252,0.930772147988,1.92201006883182 +3949,"Cn1cc(C(=O)N2C[C@@H]3CC[C@H]2C3)c(-c2ccccc2)n1 +",[C][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],2.7116,0.844645365005,3.66334611143391 +208539,"Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1F +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][N][C][=N][C][=N][N][Ring1][Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.14132,0.704241072821,3.49494808538561 +152274,"Cc1ccccc1-c1noc(CN2CCc3ccccc32)n1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring1][#C],3.60772,0.720328994331,2.05419010274889 +151742,"CCn1cc(CN2C[C@@H](c3cccnc3)[C@@]3(COCCC(=O)N3)C2)c2ccc(F)cc21 +",[C][C][N][C][=C][Branch2][Ring1][P][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@][Branch1][N][C][O][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][=N],3.07,0.693815049652,4.28803312721052 +94834,"O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)c(C(F)(F)F)c2)c[nH]1 +",[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=C][NH1][Ring2][Ring1][Ring2],1.9302,0.855798903882,3.90320862543285 +42956,"N#Cc1ccc(-c2noc(/C=C/c3ccccc3OC(F)(F)F)n2)nc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2],4.07228,0.673005392299,2.70272179715597 +226747,"Cc1nc(C2CCN(S(=O)(=O)N(C)C)CC2)nc2c1CC(=O)N2CCc1ccccc1 +",[C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][=N][C][=C][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.90262,0.68481158263,2.71150847813821 +231878,"COc1ccccc1CN(C)C(=O)CNc1cccc(NC(C)=O)c1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2],2.7241,0.808316546483,1.94311673068214 +92097,"Cc1c(NC(=O)c2ccon2)cccc1C(=O)N1CCc2sccc2C1 +",[C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],3.49532,0.751568379692,2.45454887407904 +164456,"O=C(c1cn[nH]c1)N1CCCC[C@@H]1[C@H]1CCC[C@@H]1O +",[O][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][C][C][C][C@@H1][Ring1][Branch1][O],1.5654,0.858295918106,3.51544641403456 +192983,"O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc(F)cc1F +",[O][=C][Branch2][Ring1][=Branch1][/C][=C][/C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],4.2855,0.594084319992,2.34323989131703 +170438,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCc2cccc3cccnc23)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1],1.1421,0.781154987938,3.77714250116039 +39013,"CN(C)C(=O)CN(C(=O)CCC1CCCC1)c1ccccc1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0782,0.800217802418,2.12052980879966 +227171,"Cc1cc(Cl)c(N)cc1S(=O)(=O)N1CCC(C)CC1 +",[C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1],2.65122,0.851216989129,2.177823604158 +52168,"O=C(c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CC[NH+](C2CCCCC2)CC1 +",[O][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][=C][Ring2][Ring1][C][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N],1.7626,0.663684646368,4.02428764209942 +197064,"CC[C@@]1(C)CCCN(C(=O)N[C@H](CS(C)(=O)=O)c2ccccc2)C1 +",[C][C][C@@][Branch1][C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1],2.994,0.876668138121,3.25858041542004 +156808,"O=C(/C=C/c1cccc(F)c1)Nc1cccc2cccnc12 +",[O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],4.0258,0.714033075086,1.96950316487906 +219524,"CCC(=O)N1CCCN(C(=O)N[C@H]2CCCc3c2cnn3C)CC1 +",[C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring2],1.4514,0.899386038139,2.91522252649309 +193330,"CCOc1cccc2cc(-c3nnc(NC(=O)Cc4ccc(SC)cc4)o3)oc12 +",[C][C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][O][Ring1][P][O][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1],4.7846,0.419781727225,2.48246711932342 +239936,"CN(C(=O)CSc1ccc(N)c(Cl)c1)[C@H]1CCS(=O)(=O)C1 +",[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.6598,0.66628604796,2.96123576017744 +58853,"O=C([O-])[C@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1 +",[O][=C][Branch1][C][O-1][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring1][P],0.688,0.834618287494,3.0346188663108 +17124,"CCc1nsc(NCCNS(=O)(=O)c2ccc(C)cc2)n1 +",[C][C][C][=N][S][C][Branch2][Ring1][#Branch1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],1.79932,0.763417905529,2.32004101287024 +240073,"CC[C@@H](C)CN(C)C(=O)NC(=O)CCC(=O)[O-] +",[C][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1],-0.2694,0.718934252594,3.42281335905362 +81348,"C[C@H]1C[NH2+]CC[C@H]1NC(=O)CCC(F)(F)F +",[C][C@H1][C][NH2+1][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F],0.4169,0.751997516025,4.46648094610507 +226959,"C[C@H]1Cc2ccccc2[C@H]1[NH2+]CC1(CO)COC1 +",[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][NH2+1][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][=Branch1],0.4922,0.831039102625,4.31541408637299 +79466,"O=C(COc1ccccc1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 +",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S],2.0349,0.843506410601,1.85873041254058 +190491,"COc1ccccc1O[C@@H](C)C(=O)N(Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.98682,0.685546259633,2.91253879557751 +203577,"Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCCCC1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],3.31412,0.706163084821,2.02579601129471 +72236,"CC1(C)Nc2ccccc2N(CC(=O)N2CCCCC2)C1=O +",[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O],2.2362,0.913441582401,2.22905238944482 +150124,"CCC[C@@H](C)CN1C(=O)[C@H](CC)NC(=O)c2ccccc21 +",[C][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],2.9778,0.896285452915,3.07687543731192 +47075,"O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1 +",[O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C],4.9289,0.434807763289,2.1346175032212 +116985,"CCN(CC)S(=O)(=O)N1CCc2nc([C@H]3CCCN3C(C)=O)nc(NC)c2C1 +",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=N][C@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][=O][=N][C][Branch1][Ring1][N][C][=C][Ring1][S][C][Ring2][Ring1][Ring2],1.1464,0.764876179965,3.42489842776983 +240621,"CCOc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(C)=O +",[C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@H1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][=O],3.0647,0.864034982866,2.78122604357825 +183337,"COc1ccc2c(ccn2CC(=O)NCCN2CCOCC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],1.0983,0.878118441957,2.09631658124019 +210553,"CCc1oc2ccccc2c1/C=N/OCc1cc(C)on1 +",[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][/C][=N][/O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1],3.84232,0.510660010241,2.70679721437921 +111032,"C[NH2+]Cc1cc(OC)ccc1OC[C@@H]1CN(C)CCO1 +",[C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],0.0978,0.824761068533,3.53070226712051 +187677,"CC(C)(C)C(=O)N1CCC(C(=O)OCCCc2ccccc2)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],3.4471,0.600204257398,1.99525392913353 +63026,"Cc1ccc(N2CCCC2=O)c(C(=O)N2CC[C@@](O)(C(F)(F)F)C2)c1 +",[C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2],2.26112,0.886210231526,3.07169729352134 +211077,"CCc1nc2ccc(C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)cc2nc1CC +",[C][C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][=Branch2][C][C],5.1975,0.441525062319,2.92388206373514 +102414,"O=C(CCn1cncn1)NCc1ccc2c(c1)CCC2 +",[O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],1.4733,0.903627085679,2.17499323998075 +205072,"Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H]1C(=O)[O-] +",[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1],1.00452,0.855582548881,2.93441253232448 +40989,"O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc[nH]1 +",[O][=C][Branch2][Ring1][#Branch1][N][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][=C][C][=C][NH1][Ring1][Branch1],3.1652,0.766210106837,2.14993441488362 +16191,"COc1ccccc1CCC(=O)N1C[C@H]2C[C@@H]1C(=O)N2c1cc(C)ccc1OC +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C],2.96112,0.748703989422,3.7527453567299 +121570,"COC(=O)[C@H]1C[C@@H]1C(=O)N[C@@H](c1ccccn1)c1ccccc1OC +",[C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],2.1049,0.818330892534,3.21836810390918 +92694,"Cc1ccc([C@H]2OCCC[C@H]2NC(=O)Cn2cnnn2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][O][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],1.01802,0.924123675509,3.19979365218321 +234103,"O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)N[C@@H]1CCC[C@H]1CO +",[O][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][O],2.8484,0.744598770333,3.24331335809617 +40782,"COCc1cccc([N-]S(=O)(=O)/C=C/c2ccc(Br)cc2)c1 +",[C][O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],4.6014,0.70237475726,3.13127000731083 +128969,"COC(=O)c1cccc(N[C@@H]2CCCC[C@@H]2n2cccn2)n1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=N][Ring2][Ring1][C],2.6605,0.875829070261,3.25612586372167 +113020,"CC1CC[NH+](CCCCNC(=O)C(=O)Nc2cccc3c2CCCC3)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][=N][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2],1.7151,0.530001192229,3.37979578432323 +225298,"Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)s1 +",[C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][=Branch1],4.91502,0.360223845075,2.5379696237201 +127228,"CC[C@@H](C(=O)Nc1ccc(OCC2CC2)cc1)N1CCCC1=O +",[C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][N][C][C][C][C][Ring1][Branch1][=O],2.8149,0.835762848231,2.61778035868609 +156114,"COc1cccc(F)c1[C@@H](C)NC(=O)c1cnc([C@@H]2CCCO2)s1 +",[C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2],3.6333,0.87114961127,3.3089217358643 +53067,"Cc1ccc2c(c1)CCN2[C@@H]1CCOC1=O +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C@@H1][C][C][O][C][Ring1][Branch1][=O],1.67302,0.675616942196,2.7202726165018 +105522,"CCc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)s1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring2][Ring1][Ring1],3.5302,0.91777147833,2.58179515288999 +62849,"CC(C)C[NH+]1CCC[C@@H]1CNC(=O)N(C)C[C@@H](C)O +",[C][C][Branch1][C][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O],-0.2881,0.64399936376,4.9798822346845 +5867,"CCc1nc(C)sc1CNC(=O)c1cc(C)c(C)[nH]c1=O +",[C][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O],2.24906,0.911565573899,2.61586143419735 +216095,"O=c1n(CCBr)nnn1-c1ccccc1 +",[O][=C][N][Branch1][Ring2][C][C][Br][N][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8239,0.787580209858,2.37563830663934 +3053,"CCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1OC[C@@H]1CCCO1 +",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][C][O][Ring1][Branch1],4.2209,0.798378807617,3.06837097080721 +166377,"CCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CC1 +",[C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C],0.0818,0.74475679567,1.997518359494 +52605,"Cc1ccc2c(c1)cc(C(=O)N1CC[C@@H](C(=O)NC3CCCC3)C1)n2C +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][N][Ring2][Ring1][Branch1][C],3.00762,0.912450419361,2.68185189510235 +164912,"CC[C@@H](CCO)C[NH2+][C@@H]1CCc2cc(N)ccc21 +",[C][C][C@@H1][Branch1][Ring2][C][C][O][C][NH2+1][C@@H1][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2],1.2281,0.671952227272,4.30862947098837 +160943,"COC(=O)[C@@H](NC(=O)[C@H]1SCCc2ccccc21)c1ccc(C)cc1 +",[C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.35592,0.838690696269,3.21720677629769 +63091,"Cc1noc(C)c1CCC(=O)Nc1ccc(Br)cc1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.62524,0.910626923316,1.90036563438083 +173229,"O=C([O-])c1cc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)ccc1Br +",[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O][=C][C][=C][Ring2][Ring1][=Branch2][Br],1.8823,0.531985092324,2.85572703690584 +239055,"CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC2CCCC2)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1],4.3903,0.644949422269,1.97297456587324 +227977,"CC[NH+]1CCC[C@@H](CN[C@@H](C)c2nc3ccc(Cl)cc3n2C)C1 +",[C][C][NH1+1][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1],2.1921,0.880702812489,4.43556413966462 +134889,"COc1ccc(-c2csc(/C(C#N)=C/c3ccco3)n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2],4.47588,0.637940584611,2.3410755206483 +158994,"COc1ccc(NC(=O)N2CCOC[C@@H]2C2CC2)cc1Cc1ccccc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.9287,0.842993006286,2.68086216885206 +184461,"CCN(CC)c1ncc(C[NH+]2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)s1 +",[C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch2][Ring1][O][C][NH1+1][C][C][C][Branch1][S][C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][#C][S][Ring2][Ring1][Branch1],1.8934,0.78680971927,4.53313605005263 +245436,"CCCCCNC(=O)CN1C(=O)N[C@@](C)(c2ccccn2)C1=O +",[C][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=O],1.155,0.590069665173,2.69706519966242 +200056,"COc1ccc([C@@H](O)[C@@]2(C[NH3+])CCOC2)cc1F +",[C][O][C][=C][C][=C][Branch1][S][C@@H1][Branch1][C][O][C@@][Branch1][Ring1][C][NH3+1][C][C][O][C][Ring1][#Branch1][C][=C][Ring1][#C][F],0.5163,0.841338449652,3.92921439406529 +78636,"O=C(NNC(=O)c1cc2ccccc2cc1OC(F)F)c1cccnc1 +",[O][=C][Branch2][Ring1][O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][Branch1][C][F][F][C][=C][C][=C][N][=C][Ring1][=Branch1],2.911,0.697871717645,2.15112844996262 +92870,"CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccnc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1],3.5924,0.891837105164,2.71723448345994 +93468,"CNC(=O)[C@H](C)C[NH+](C)C[C@@H]1CCC[C@H](C)C1 +",[C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],0.7095,0.742808972387,4.7193762199513 +201049,"O=[N+]([O-])c1ccc(NC[C@@H](O)c2ccccc2Cl)cc1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][S][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P],3.3937,0.641137314987,2.36421694323387 +180426,"COc1cc(CN[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)ccn1 +",[C][O][C][=C][C][Branch2][Ring1][=C][C][N][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1][=C][C][=N][Ring2][Ring1][=Branch1],4.3499,0.815737097584,2.77403621934106 +175349,"CCc1ccc(C(=O)Oc2cccc(C(C)=O)c2)o1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][O][Ring1][P],3.2638,0.471643934633,2.00067710027343 +135955,"Cc1ccc(CNC(=O)c2csc(-c3cccnc3)n2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1],3.44352,0.786036160914,1.91673850141753 +164630,"Cn1cc(C(=O)NC2CCN(c3ccc4cc([N+](=O)[O-])ccc4n3)CC2)cn1 +",[C][N][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][O],2.2753,0.550787979785,2.40037581389343 +101145,"CCc1cccc(C(=O)Nc2ccccc2NC(=O)N2CCCC2)c1O +",[C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1][O],3.8346,0.756676167131,2.03340059133476 +161402,"Cc1nc2cc(NC(=O)C(=O)NC[C@@H](C(C)C)N3CCOCC3)ccc2o1 +",[C][C][=N][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][#Branch2],1.54772,0.778166548407,2.9370608141339 +192951,"Cc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1F +",[C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][F],3.86222,0.560774576109,2.48206349381219 +15669,"C[C@H]1C[C@H]1NC(=O)C[C@@H]1CSCC[NH2+]1 +",[C][C@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][C@@H1][C][S][C][C][NH2+1][Ring1][=Branch1],-0.4201,0.69684590747,5.08632933108115 +127771,"Clc1ccc(N[C@H]2CCO[C@@]3(CCSC3)C2)nc1 +",[Cl][C][=C][C][=C][Branch2][Ring1][C][N][C@H1][C][C][O][C@@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][N][=C][Ring1][P],3.2016,0.890767487009,4.15508058254633 +8579,"C[C@@H](NC(=O)c1cnc(Oc2ccccc2)cn1)C1CCOCC1 +",[C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N][C][C][C][O][C][C][Ring1][=Branch1],2.8138,0.907950993555,2.76332027051377 +129791,"COc1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][=C][O][C][C][=C][Ring2][Ring1][=Branch2],2.81042,0.746889207444,1.96437434240482 +116079,"Cc1cc(Cl)c([N+](=O)[O-])cc1NC(=O)[C@H](O)c1ccccc1 +",[C][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.22872,0.65742327095,2.50944719733688 +115609,"O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2c(Br)cccc21)c1cccnc1 +",[O][=C][Branch2][Ring2][Ring1][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1],3.9889,0.559548886374,2.92082388675321 +10372,"COCCCN1CCN(C(=O)c2cccc(F)c2)CC1 +",[C][O][C][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C],1.62,0.775070306783,1.75989069417686 +77547,"COc1ccc(Cl)cc1N1C[C@H](C(=O)NCc2cccs2)CC1=O +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=O],3.0794,0.875789041978,2.55129266223969 +34996,"C[C@@]1(Cl)C(=O)C[C@H](c2ccccc2)[C@H]1c1ccccc1 +",[C][C@@][Branch1][C][Cl][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.5243,0.708481422293,3.19173894127874 +16919,"Cc1ccc(NC(=O)C(=O)N/N=C/c2cccc3ccccc23)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][Cl],3.89042,0.405982849751,2.030943834578 +115696,"O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1 +",[O][=C][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],4.2704,0.730806413208,1.98774829500017 +49937,"O=C(Cn1c(=O)cnc2ccccc21)N(Cc1ccccc1)c1ccccc1 +",[O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6299,0.525782240406,2.02564675667017 +232827,"Cc1ccc(-c2nnc(NC(=O)C(=O)N3C[C@H]4[C@@H](C3)C4(C)C)s2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][C][C][S][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2],2.87484,0.818650905392,3.48455314984473 +36950,"CN(Cc1ccc(F)cc1)C(=O)c1ccc([C@]2(C)NC(=O)NC2=O)cc1 +",[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][Ring1][=C],2.1525,0.828030693701,2.64839409884456 +29583,"C[C@@H](N[C@@H]1CCN(c2ccccc2F)C1=O)c1ccc(-n2ccnc2)cc1 +",[C][C@@H1][Branch2][Ring1][Branch1][N][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O],3.4675,0.737899477477,3.09264000683448 +116863,"CCc1ccc([C@@H](C)NC(=O)[C@@H](C)Nc2ccc3c(c2)CC(=O)N3)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][P][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],3.4214,0.731466814581,2.90559738061396 +175968,"Cc1cc2nnc(S[C@H](C(=O)Nc3ccc(C)c(C)c3)C(C)C)n2c(C)n1 +",[C][C][=C][C][=N][N][=C][Branch2][Ring1][=C][S][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][C][N][Ring2][Ring1][Branch1][C][Branch1][C][C][=N][Ring2][Ring1][#Branch2],4.11338,0.645935738874,2.97436167309002 +234316,"CCOc1ccc(NC(=O)CCCc2nc(C)no2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C],2.73812,0.843300190041,1.92674977427832 +171106,"C[NH2+][C@H]1CC[C@@H](n2cc[nH+]c2C(C)C)C1 +",[C][NH2+1][C@H1][C][C][C@@H1][Branch1][=N][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][=N],0.7124,0.77425711178,5.82219331764653 +104603,"Cc1cc(C)c(NC(=O)[C@H]2CCC[NH+]2C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c(C)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C@@H1][C][C@@H1][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][O],2.68136,0.748587788615,6.04719017276986 +163954,"N#Cc1ccc(N2CCC[C@@H](O)C2)nc1 +",[N][#C][C][=C][C][=C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][N][=C][Ring1][=N],0.91438,0.747809855046,2.67006517004528 +184381,"COc1cccc(/C=C/C(=O)N2CC[C@@H](C(N)=O)c3ccccc32)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][/C][=C][/C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring1][#Branch1],2.7142,0.868555317601,2.77104899832027 +210525,"COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=C][C][=C][Ring2][Ring1][#C],3.07764,0.557431916982,2.82971136197505 +99799,"CCOc1ccc(C)cc1[C@@H](O)c1cscc1C +",[C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][=C][S][C][=C][Ring1][Branch1][C],3.84534,0.878083086957,2.89967634306512 +87673,"OC1=Nc2c(Br)cc(Br)c3cccc1c23 +",[O][C][=N][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][C][=C][C][Ring1][=N][=C][Ring1][N][Ring1][=Branch1],4.3145,0.736336171544,3.11265619572699 +116234,"CCC(CC)C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(N)=O)C1 +",[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring2],4.0978,0.751819638932,3.07757559146183 +186329,"Cc1ccc2c(c1)nc(C1CCC(C[NH3+])CC1)n2C(C)C +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=N][C][C][C][C][Branch1][Ring1][C][NH3+1][C][C][Ring1][Branch2][N][Ring1][=C][C][Branch1][C][C][C],3.44132,0.903343763325,2.89096017845042 +243837,"Cc1ccc(NC(=O)[C@@H](C)[n+]2ccc3c(c2)CCCC3)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N+1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Cl],4.01442,0.81756348931,2.9769602403429 +17840,"C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(Br)cc1F +",[C][C@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F],2.3142,0.897083102755,2.92319137884943 +206328,"O=C(NCCc1nc(-c2ccccn2)cs1)c1nccn2ccnc12 +",[O][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1],2.2203,0.598036781798,2.63122545655086 +60524,"N#CCN1CCN(Cc2csc(-c3ccsc3)n2)CC1 +",[N][#C][C][N][C][C][N][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring1][P],2.51278,0.813055413396,2.47992779017631 +209334,"Cc1cccc2[nH+]c(CNC(=O)C[C@H](C)NC(=O)C3CCCC3)cn12 +",[C][C][=C][C][=C][C][=NH1+1][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][N][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2],1.76302,0.844610139359,3.745098619122 +53312,"O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1ccc(Cl)cc1Cl +",[O][=C][Branch1][S][N][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],1.855,0.803286283779,3.16670745222714 +229892,"CCCS(=O)(=O)N1CCC[C@H]1C(=O)NC[C@@H](C)c1c(Cl)cccc1Cl +",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],3.4173,0.738083037905,3.14399062053961 +234383,"Cc1ccc(S(=O)(=O)/N=C(\[O-])NN2CCC(C)(C)CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1],1.02662,0.672020650568,3.0447072033406 +49564,"COc1cn(CC(=O)Nc2ccccc2C)c(CSc2nccc(C)n2)cc1=O +",[C][O][C][=C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=C][C][S][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][C][Ring2][Ring1][#Branch2][=O],3.19474,0.46850081498,2.48741989337864 +241884,"CCCCN1C(=O)/C(=C(/C#N)C(=O)N2CCCCC2)c2ccccc21 +",[C][C][C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],3.12298,0.617985302316,2.401079188506 +170347,"C=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CC[C@@H]2C)CCC32SCCS2)OC1=O +",[C][=C][C@][Branch1][C][C][C][C@H1][Branch2][Ring1][#Branch2][C@@][Branch1][C][C][C][=C][Branch1][#Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C][C][Ring1][=Branch2][S][C][C][S][Ring1][Branch1][O][C][Ring2][Ring1][Branch1][=O],5.1971,0.478279494343,5.6347175341852 +207229,"C[C@H]1CCCC[C@H]1OCCNC(=O)c1ccc(Cl)o1 +",[C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1],3.2581,0.831194485611,3.07476298852097 +36179,"c1cncc(-c2nc(N3CCCC3)c3c4c(sc3n2)CCCC4)c1 +",[C][=C][N][=C][C][Branch2][Ring1][#C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][=C][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch2],4.2323,0.673917961514,2.34282703475925 +207269,"Cc1cccc(OCCNC(=O)C[NH+]2CC(n3nc(C)cc3C)C2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=C][Ring2][Ring1][Branch2],0.44316,0.732665939324,3.22529035705576 +90476,"COc1ccc([C@@H](C)N(C)C(=O)NCCNC(=O)c2ccccc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],2.8276,0.745365010423,2.33992581644203 +247566,"CCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1nc(-c2cccs2)no1 +",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2],3.1377,0.755291898898,3.71214553030516 +44834,"CC(C)C(=O)Nc1cccc(Br)c1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.0436,0.838313236085,1.58568106869015 +59853,"COC(=O)c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.3271,0.336738857251,1.98134857786772 +68487,"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2cc(Cl)nc(N3CCCC3)c2)C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][Ring2][Ring1][Ring2],1.1306,0.82025394804,3.9311909777336 +25193,"CSC[C@H](NC(=O)NCCc1ccncc1)c1ccccc1 +",[C][S][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0276,0.816525673312,2.58846128387535 +231221,"COc1ccc2c(-c3ccccc3)cc(Sc3ccc4nnnn4n3)nc2c1 +",[C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][#C][S][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][=N][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],3.8943,0.44831794838,2.60517325365247 +217303,"COc1cc(CN2CCO[C@H](C)[C@@H]2C)ccc1OC(=O)C1CC1 +",[C][O][C][=C][C][Branch1][=C][C][N][C][C][O][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Ring1][#C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],2.6198,0.614738428866,3.12311006797029 +172034,"CC(Nc1ccc(C)c(C)c1)=C1C(=O)NC(=S)NC1=O +",[C][C][Branch1][S][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][Branch2][=O],1.52024,0.442634812195,2.45326707744272 +40197,"O=C(NCC1CCN(c2ncccn2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 +",[O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][Ring1][N],1.6733,0.695011053411,2.68001123770581 +154556,"C[C@H]1CCC[NH+](Cc2ccccc2CNC(=O)N[C@@H]2C=C[C@H](CO)C2)C1 +",[C][C@H1][C][C][C][NH1+1][Branch2][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][=C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring2][Ring1][=Branch2],1.2376,0.585140258402,4.7712144185443 +158660,"CC(C)CCn1ccc(NC(=O)NNc2ccccc2F)n1 +",[C][C][Branch1][C][C][C][C][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][P],3.2169,0.70662472272,2.36115363013961 +233176,"N#CC(Nc1ccccc1Br)=C1C(=O)c2ccccc2C1=O +",[N][#C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.71788,0.493255694326,2.43300623559867 +219801,"CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([NH2+]Cc1cccnc1N1CCC(C(N)=O)CC1)C2 +",[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][Ring2][Ring1][Branch2],2.0615,0.835511522596,4.89133238349101 +134049,"Cc1cccc([C@H](O)CN[C@@H](C)c2ccc(N3CCOCC3)cc2Cl)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=C][C@H1][Branch1][C][O][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][Cl][=C][Ring2][Ring1][=Branch2],3.86922,0.779359611916,2.90726266127924 +113223,"CN(C)C(=O)N1CCC(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)CC1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][C][Ring1][P],-0.4382,0.770789239803,3.97415047910629 +195489,"CC(C)([C@@H]([NH3+])c1ccc(Cl)cc1F)N1CCOCC1 +",[C][C][Branch1][C][C][Branch1][P][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][C][C][O][C][C][Ring1][=Branch1],1.8729,0.927820774327,3.49617242864506 +111279,"O=C(Cn1nnc(-c2ccc(Br)cc2)n1)NC[C@@H]1CCCO1 +",[O][=C][Branch2][Ring1][=Branch1][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][N][N][C][C@@H1][C][C][C][O][Ring1][Branch1],1.3978,0.874300627036,2.67749638002919 +240778,"CCCC(=O)N1CCC(c2nccnc2Oc2ccccc2OC)CC1 +",[C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring2][Ring1][Branch1],3.7836,0.765194747305,2.28634210484828 +50565,"COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(OC)c(OC)c3)C2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O],2.3623,0.568918260622,2.53066606936366 +160635,"CC(C)[C@@H](NC(=O)C[C@@H]1OC(=O)c2ccccc21)c1ccccn1 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@@H1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1],3.1967,0.844956425745,3.12412852319462 +248013,"CCCc1[nH]ncc1C[NH2+]C +",[C][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][NH2+1][C],0.0554,0.649903863421,4.05993780527986 +208723,"O=C(c1ccco1)N(Cc1cccs1)c1ccccn1 +",[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],3.5831,0.717147439939,2.26605634297944 +131749,"Cc1ccc(S(=O)(=O)CCCc2ccccc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],3.40152,0.820405359407,1.60150535378093 +172464,"CN(Cc1nccs1)C(=O)C(C)(C)Cc1cccc(Cl)c1 +",[C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.0238,0.80268514562,2.52820887242156 +73237,"C[C@@H](CNC(=O)CS(=O)(=O)C1CCCC1)C[NH+]1CCCC1 +",[C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1],-0.2252,0.704578850189,4.37945386214683 +126411,"Cc1ccc([C@H]2C=NN=C2[C@H]2CCCN(C[C@@H]3C=c4ccccc4=[NH+]3)C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][S][C@H1][C][=N][N][=C][Ring1][Branch1][C@H1][C][C][C][N][Branch1][#C][C][C@@H1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][Ring1][S][C][=C][Ring2][Ring1][O],0.79412,0.862464544645,4.65935826481463 +77097,"Cc1nc2c(s1)[C@@H](N(C)C(=O)N[C@H](C)CCCO)CCC2 +",[C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C@@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][O][C][C][C][Ring2][Ring1][C],2.63132,0.875448087827,3.67650700229865 +163492,"CCn1c(SCC(=O)Nc2cc(C)n[nH]2)nc2ccsc2c1=O +",[C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring2][=O],2.24022,0.54556213319,2.81739610433478 +69647,"CCOc1ccc2sc(NC(=O)CSc3nc(C)c(C)[nH]3)nc2c1 +",[C][C][O][C][=C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][NH1][Ring1][#Branch1][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1],3.76574,0.633433845958,2.40328868634296 +237488,"COC(=O)c1sc(NC(=O)Cc2cccc(Cl)c2)nc1C +",[C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=Ring1][S][C],3.07272,0.867036623844,1.96354123316427 +82634,"Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N],2.68082,0.694295340787,3.03883891176516 +34704,"C=CC[NH+]1C[C@@H](C(=O)[O-])C2(CC[NH+](C)CC2)C1 +",[C][=C][C][NH1+1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][O][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][=C],-3.2681,0.522404564381,7.16718860774 +234239,"CC1(C)CCC[C@]1([NH3+])CCO +",[C][C][Branch1][C][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][NH3+1][C][C][O],0.5596,0.617549912734,4.42253895098317 +205813,"C[C@@H](CNC(=O)c1cccc(-n2nc([O-])ccc2=O)c1)Oc1ccccc1 +",[C][C@@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][N][=C][Branch1][C][O-1][C][=C][C][Ring1][#Branch1][=O][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5034,0.721932753576,2.96198907271742 +42654,"CN(C(=O)c1cccnc1OCC(F)F)C1CCOCC1 +",[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][C][C][O][C][C][Ring1][=Branch1],1.9765,0.83858746313,2.59721050439566 +95275,"CCOC(=O)c1csc(CNC(=O)/C=C/c2ccnc(Cl)c2)n1 +",[C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][C],2.6978,0.489184756894,2.52538284989691 +41727,"Cn1nc(-c2ccccc2)cc1C(=O)NCC1(c2ccc(F)cc2)CC1 +",[C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2],3.6878,0.742654212164,2.20910828364245 +144958,"CSCC[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2[nH]1 +",[C][S][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],5.1862,0.424138482198,2.79327073969333 +69135,"CC(C)[NH2+][C@@H](CCO)C1CCN(C(=O)OC(C)(C)C)CC1 +",[C][C][Branch1][C][C][NH2+1][C@@H1][Branch1][Ring2][C][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N],1.3563,0.814259668646,3.7044274605823 +36012,"CCOCc1ccc(NC(=O)Cc2c(C)noc2Cl)cc1 +",[C][C][O][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][Cl][C][=C][Ring1][P],3.35412,0.871838698959,2.1752759542001 +46586,"COc1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=N][N][C][Branch1][C][C][=C][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][P][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C],2.64302,0.435275190116,2.49409558854978 +176918,"COc1ccc([C@@H](c2c(C)[nH]c3ccccc23)N2CC[NH+](C)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch1][P][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],2.40462,0.757618345915,3.5478439449984 +122307,"Cc1cnc(C(C)(C)NC(=O)c2cnc([C@H]3CCCO3)s2)s1 +",[C][C][=C][N][=C][Branch2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][S][Ring2][Ring1][Branch1],3.42462,0.909181161395,3.59485397153043 +150656,"CCN[C@@](C)(C#N)CN(C)C[C@@H]1CCC[NH+]1C +",[C][C][N][C@@][Branch1][C][C][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C],-0.51292,0.681963247668,5.23674797451539 +245456,"CCSc1ccc(NC(=O)NCc2cccc([N+](=O)[O-])c2)cn1 +",[C][C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2],3.4235,0.469890037904,2.16940888539987 +171551,"COc1cccc(CNC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][O],3.084,0.737849417552,2.49856874290963 +179556,"CCOc1ccccc1CCNC(=O)N(C)Cc1sccc1C +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C],3.83932,0.810579474889,2.17643208066614 +159462,"CCOC(=O)c1sc2ncnc(N(C)Cc3ncnn3C)c2c1C +",[C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][Branch1][=C][N][Branch1][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][Ring1][#C][C][=Ring2][Ring1][C][C],1.94132,0.656291991066,2.74260938263525 +223495,"CC(=O)Nc1ccc(NC(=O)CN2C(=O)[C@H](C)N(c3ccc(Cl)cc3)C2=O)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch2],3.0942,0.725031544282,2.53376068474828 +142716,"CC[C@H]1CCC[C@@H](Oc2ncncc2N)C1 +",[C][C][C@H1][C][C][C][C@@H1][Branch1][O][O][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][Ring1][=C],2.4064,0.851195486429,3.31619897519429 +8927,"COC(=O)c1ccc(OCc2ccc(OC)c(OC)c2Br)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][Br][C][=C][Ring2][Ring1][Ring1],3.8319,0.690073500083,1.94669626335845 +188390,"Cn1ncnc1C[NH2+]C/C=C/c1ccc(C#N)cc1 +",[C][N][N][=C][N][=C][Ring1][Branch1][C][NH2+1][C][/C][=C][/C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],0.46358,0.80441241581,3.46525789457347 +118822,"CS[C@@H]1CCC[C@H]1NC(=O)Nc1ccc(F)c(C(=O)N(C)C)c1 +",[C][S][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N],2.9331,0.878602815773,3.17870546632194 +233362,"COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(OC)ccc2OC)N1 +",[C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][N][Ring2][Ring1][#Branch1],2.9618,0.688175068057,3.07339535148982 +60728,"C[NH2+][C@@H](C1C[C@@H](C)C[C@@H](C)C1)[C@]1(C)CCCO1 +",[C][NH2+1][C@@H1][Branch1][#C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1],2.1896,0.806228647551,5.07032412328829 +57991,"CC(C)[C@H](O)CCNC(=O)Nc1cncc2ccccc12 +",[C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.7633,0.78687165296,2.68537459226418 +917,"O=C(Nc1ccc2ncccc2c1)C(=O)NC1CCC(O)CC1 +",[O][=C][Branch1][S][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],1.593,0.740871625023,2.14201809465215 +218388,"CC(C)COC(=O)N1CCC[NH+](Cc2ccn(C)c2)CC1 +",[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][N][C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=C],0.9083,0.909812242982,4.21945803424592 +211694,"c1cc2c(cc1[C@H]1OCC[C@H]1C[NH2+]C1CC1)CCO2 +",[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C@H1][O][C][C][C@H1][Ring1][Branch1][C][NH2+1][C][C][C][Ring1][Ring1][C][C][O][Ring1][P],1.4249,0.897620567493,4.27151546104845 +129248,"O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1 +",[O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C@@H1][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][#Branch2],3.2165,0.847082014331,4.12521206996319 +183993,"Cn1cc(C[NH2+]Cc2ccc(N3CCOCC3)cc2)c(C(C)(C)C)n1 +",[C][N][C][=C][Branch2][Ring1][=Branch1][C][NH2+1][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2],1.8178,0.906961227252,3.2042243672709 +33437,"CC[C@@H](C(=O)N1C[C@@H](C)[C@H](C)C1)C(N)=S +",[C][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][N][=S],1.4131,0.750732946362,3.72069902395624 +1140,"Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)N1CCO[C@H](C)C1)C2 +",[C][C][=C][N][C][=Branch1][Ring2][=NH1+1][Ring1][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C],-0.51948,0.847770891401,4.55433041640646 +110503,"C[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cccc(Cl)c1 +",[C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.2414,0.609110209878,2.56669276863446 +233641,"COc1ccc(-c2c(C)n[nH]c2C)c(C(=O)[O-])c1 +",[C][O][C][=C][C][=C][Branch1][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][S],1.06564,0.888578576018,2.75777994718501 +59411,"CCOc1c(F)cccc1C(=O)N[C@](C)(C(=O)OC)C1CC1 +",[C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring1],2.2959,0.82037893927,2.86892734075279 +142046,"C=CCc1ccccc1OC[C@H](O)CN1C(=O)c2cccc3cccc1c23 +",[C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],3.9684,0.627161909412,2.74325151796448 +143536,"Cc1cc(NC(=O)CCCC(=O)NC(C)C)c(C(N)=O)cc1F +",[C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1][F],1.86642,0.718203590302,2.10589614119578 +178124,"COc1ccc(CCNC(=O)/C(C#N)=C2\N=C(NC(=O)c3ccco3)c3ccccc32)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C][=C][Ring2][Ring1][#C],3.07198,0.445941987374,2.56760703730095 +2364,"NC(=O)[C@@H]1CCC[C@H]1NC(=O)Nc1cnn(-c2ccccc2F)c1 +",[N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N],1.7869,0.801338740133,3.08631630600005 +226906,"Cc1ccc(CNC(=O)c2ccc(Cl)cc2Cl)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C],4.23182,0.865197077841,1.51253486515006 +200698,"C[C@@]1(CNc2ncccc2C#N)CCCO1 +",[C][C@@][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][C][O][Ring1][#C],1.93428,0.844970541385,3.29456291750515 +174810,"Cc1cc(NC(=O)COc2cccc(C#N)c2)no1 +",[C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][O][Ring2][Ring1][C],1.8722,0.908540023296,2.05626945634503 +136786,"[N-]=[N+]=NC(=O)c1ccn2ccnc2c1 +",[N-1][=N+1][=N][C][=Branch1][C][=O][C][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2],1.7848,0.389706811555,3.19617366261522 +181778,"O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)C1CC1 +",[O][=C][Branch2][Ring2][O][N][C][=C][C][=C][Branch2][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1],4.5081,0.717089329098,2.01354598291284 +78343,"C[C@@H]1CCc2c(F)cccc2[C@H]1NCc1cc(C#N)ccc1F +",[C][C@@H1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F],4.24968,0.882285761908,3.29277464637266 +185359,"CCC[NH+]1CCC([NH2+]C2c3ccccc3-c3ccccc32)CC1 +",[C][C][C][NH1+1][C][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][Ring2][Ring1][Ring2],1.7771,0.865331025744,4.08689995396931 +115836,"O=C(N[C@H](C(=O)Nc1cc[nH]n1)c1ccccc1)c1cnc(-c2cccs2)s1 +",[O][=C][Branch2][Ring1][=Branch2][N][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2],3.7045,0.439380767901,3.24615751989722 +180896,"CCc1nc2c(s1)[C@H](N(C)C(=O)c1nc(C)c(C)[nH]c1=O)CCC2 +",[C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C@H1][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][C][C][Ring2][Ring1][Ring2],2.55524,0.924341342661,3.60794146931497 +177565,"CCc1noc(CC)c1CNC(=O)c1ccccc1NC(=O)NC(C)C +",[C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C],3.2593,0.696077251149,2.44018910484828 +213689,"O=C(NCCN1CCOCC1)c1cccc(C(F)(F)F)c1F +",[O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F],1.9065,0.867078616305,2.15688830044023 +223138,"COCCn1ccc2ccc(NC(=O)C3CCCC3)cc21 +",[C][O][C][C][N][C][=C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][Ring1][P],3.4164,0.896337473263,2.05289103531237 +198057,"CCc1ccc2c(C[NH+]3CCC[C@H](CNC(C)=O)C3)cc(=O)oc2c1 +",[C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][C@H1][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][Ring1][O][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],1.2864,0.813512230372,4.13489865062055 +51417,"COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(C#N)cc2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=N][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][#Branch2],3.88478,0.723577687588,3.32832426942818 +30161,"O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1)c1nc2c(F)cccc2s1 +",[O][=C][Branch2][Ring1][N][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],3.4879,0.456112346417,2.70474985144483 +216968,"COc1ccc(C(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1Br +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1][Br],2.8403,0.436122721272,2.17027179715597 +122473,"CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCC2(CC1)C[NH+](C)CCN2C +",[C][C][O][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C][N][Ring1][=Branch2][C],-1.3256,0.618249752054,4.66138375164173 +17217,"NC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCSc3c(F)cccc32)C1 +",[N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][Ring2][Ring1][Ring2],2.2695,0.870921224657,3.22182056353242 +160507,"O=C(CCc1ccccc1O)N/N=C/c1cc(Br)cc(Br)c1O +",[O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][/N][=C][/C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O],3.7057,0.474603303453,2.36027222489691 +3675,"CC[C@@H](C)N(C)C(=O)NCc1cc(OC)c(OC)cc1Br +",[C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Br],3.4062,0.830035593233,2.65585081223065 +7294,"O=C(Nc1cccc(Cl)c1)Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2 +",[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][C][O][Ring1][P],5.1253,0.544881995768,2.18927278050205 +92369,"C[C@H](C(=O)c1ccc2c(c1)CCC2)c1ccncc1 +",[C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],3.5567,0.761962666688,2.60243481164667 +135661,"NC(=O)C1CCN(C(=O)COC(=O)c2cc3c(s2)CCCCCC3)CC1 +",[N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1],2.2878,0.815642982193,2.30450454143871 +134518,"CC[C@H]([NH2+][C@H]1CCc2[nH]ncc2C1)c1ccc(OC)cc1 +",[C][C][C@H1][Branch1][#C][NH2+1][C@H1][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],1.9903,0.887560513101,4.18334871208689 +184521,"COC(=O)c1ccoc1CN1CCN(C(=O)N(C)C)CC1 +",[C][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O],0.8654,0.78603597817,2.35261576897328 +142557,"CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C([O-])C(=O)N2C)cc1OC +",[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][=Branch2][O][C],1.833,0.674938688716,3.15892600475645 +164842,"COc1ccccc1[C@H]1CN2C(=O)CN(CCCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][C][=Branch1][C][=O][C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C@][Ring1][N][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Ring2][Ring1][Branch2],2.5904,0.646071585858,3.42949666651327 +242370,"O=C(NN[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)c1cncc(Br)c1 +",[O][=C][Branch2][Ring1][=C][N][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],2.7174,0.541040602172,3.00332102192148 +157006,"Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][=N],4.99096,0.501267621746,1.92104161515577 +22759,"C=C(C)C[NH+](CC)CC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C +",[C][=C][Branch1][C][C][C][NH1+1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C],0.8718,0.646879268358,4.41751615903202 +183454,"OC[C@@H]([NH2+]Cc1ccn(Cc2ccccc2)c1)c1ccc(Cl)cc1 +",[O][C][C@@H1][Branch2][Ring1][Branch1][NH2+1][C][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.9868,0.674417262405,3.40848180897531 +51940,"CCN(Cc1ccncc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][/C][=Branch1][Ring1][=N][/O][C@H1][C][C][C@@H1][Ring1][Branch2][C][Ring1][Branch1],2.5322,0.666351448117,4.41443612336668 +47196,"Cc1ccc(C(=O)Nc2cc(Cl)c3nc(NN)sc3c2Cl)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][N][=C][Branch1][Ring1][N][N][S][C][Ring1][#Branch1][=C][Ring1][N][Cl][C][=C][Ring2][Ring1][=Branch1],4.44942,0.451654077962,2.46177534989691 +37549,"C[C@H]1CC(C(=O)Nc2cccc(CO)c2)C[C@H](C)O1 +",[C][C@H1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][C],2.321,0.880769035206,2.89727634120602 +70972,"O=C(Nc1ccc2c(c1)OCO2)c1cccc(OCC(F)F)n1 +",[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O],2.7065,0.912211801926,2.34055305968712 +48351,"Cc1cc([N+](=O)[O-])cnc1Nc1cccc(C[S@](C)=O)c1 +",[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][=C][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][#Branch1][C][S@][Branch1][C][C][=O][=C][Ring1][#Branch2],2.92032,0.671942428804,2.94629443670962 +221544,"Cc1ccccc1-n1nnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.42652,0.622621814469,2.61104285943703 +48031,"CCCOc1ccc(NCC(=O)Nc2ccc(F)cc2)cc1 +",[C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],3.6651,0.798271674162,1.63281346707687 +76441,"C[NH2+][C@@H]1CCC[C@H]1CC[NH+](C)C[C@@H]1CCCOC1 +",[C][NH2+1][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][C][O][C][Ring1][=Branch1],-0.3203,0.694073332672,5.67114785803114 +222451,"OCC1(C[NH2+][C@H]2CCOc3c(Cl)cccc32)COC1 +",[O][C][C][Branch2][Ring1][Ring2][C][NH2+1][C@H1][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][O][C][Ring1][P],0.7359,0.871903017613,4.16567765546952 +40081,"COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(C)=O)CC2 +",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring2][Ring1][C],3.2593,0.857746668182,2.65034751991753 +172368,"CC(C)/N=C1/O[C@](c2ccccc2)(C(C)(C)C)NC(=O)N1C(C)C +",[C][C][Branch1][C][C][/N][=C][/O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Ring1][P][C][Branch1][C][C][C],4.1001,0.872336371563,3.61720534606322 +195321,"COc1ccc(Cl)c(NC(=O)C(=O)N(C)Cc2ccc(Cl)cc2)c1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1],3.5991,0.819413380548,1.97952720958442 +49814,"Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)n2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][C][N][=N][Ring1][=C][O][Ring2][Ring1][Ring1],3.43332,0.757564422988,2.10592308284083 +13520,"O=[N+]([O-])c1ccc(CS(=O)(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][N][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],3.1353,0.631775696889,3.13469655312849 +86706,"CC(C)c1ccc(NC(=O)C(=O)NCC2(CO)CC2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C],1.6372,0.72744374073,2.20562904553338 +216359,"Cc1sc(NC(=O)/C=C/c2ccccc2Cl)c(C(=O)OC(C)C)c1C +",[C][C][S][C][Branch1][P][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Ring2][Ring1][#Branch1][C],5.23544,0.551553532306,2.27840757101827 +104940,"COc1ccnc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)c1 +",[C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1],2.6199,0.882648832481,2.7368729986552 +12618,"CN1C(=O)N[C@H]2c3ccccc3O[C@]1(C)[C@@H]2C(=O)Nc1ccccc1 +",[C][N][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@][Ring1][=N][Branch1][C][C][C@@H1][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7462,0.880433324396,4.02715918032493 +170641,"CC(C)(F)C(=O)NCCc1nnc2n1CCC2 +",[C][C][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1],0.6311,0.854846525658,2.66594808756887 +145992,"C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cnccn1 +",[C][=C][C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=N][N][=C][Ring2][Ring1][Ring1][C][=C][N][=C][C][=N][Ring1][=Branch1],3.57716,0.474998888401,2.48965097212128 +202437,"CC[C@@H](C)N(C)C(=O)N[C@H](C)c1ccc(OCC(F)(F)F)cc1 +",[C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N],4.1286,0.81849723921,2.96334978266134 +194704,"COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(C)c2)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C],3.65076,0.856484473218,1.60710489564829 +134011,"CSc1ccc(Cl)c(C(=O)N[C@@H](CO)C(=O)[O-])c1 +",[C][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][=C][Ring1][S],-0.0975,0.76154744829,3.0450329199882 +65340,"CCOc1ccc(CCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],1.3492,0.753427409371,2.61323110508156 +234897,"Cc1cc(NC(=O)C[NH+](C)[C@@H](C)Cc2cccs2)n(C)n1 +",[C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring2],0.87442,0.844927815852,4.12437517205993 +18783,"CS(=O)(=O)N1CCCN(C(=O)NCCc2c(F)cccc2F)CC1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring2],1.1842,0.886529903009,2.20520483196205 +182303,"Cc1ccc(NC(=O)COC(=O)C2CCCCC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],3.05702,0.849193753262,1.65822105854933 +117861,"Cc1cccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][=C][Ring2][Ring1][Branch2],3.59262,0.66593436949,1.98368777463818 +73826,"COc1cc(F)cc([N-]S(=O)(=O)CCC2CC2)c1 +",[C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][S][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][=C][Ring1][S],2.9694,0.791807114913,3.42312154844089 +147937,"Cc1cccc([C@H](C)CNC(=O)c2c(F)cccc2F)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2],3.80672,0.883050722655,2.35839151893773 +107202,"CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccoc1 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][C][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@@H1][Ring1][O][C][C][=C][O][C][=Ring1][Branch1],2.31448,0.854755402197,3.30335809718707 +229971,"Cc1ccc([C@@H]2CN3C(=O)CN(Cc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 +",[C][C][=C][C][=C][Branch2][Branch1][C][C@@H1][C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@][Ring1][S][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Ring2][Ring1][N][C][=C][Ring2][Ring2][C],4.84712,0.448096720037,3.3216767231704 +150683,"C[C@H]1CC[C@@H](C)[NH+](CC[NH+]2CCCCC2)C1 +",[C][C@H1][C][C][C@@H1][Branch1][C][C][NH1+1][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C],-0.2415,0.679348349054,6.2597101355817 +80486,"Cc1cc(F)ccc1CCNC(=O)C(=O)Nc1ccccc1 +",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.43152,0.851953925786,1.78616975917187 +6409,"Cc1cc(NC(=O)C(=O)c2ccc(C(C)(C)C)cc2)n(C)n1 +",[C][C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Branch1],2.84742,0.694856392673,2.21828789434451 +213246,"Cc1nc2scc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4F)c3)n2c(=O)c1C +",[C][C][N][=C][S][C][=C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][N][C],4.11884,0.491071526521,2.5465179623026 +12403,"NC(=O)c1ccc(NCc2cnn(-c3ccc(Cl)cc3)c2)nn1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=N][Ring2][Ring1][Ring2],2.0267,0.749876795154,2.34631180094586 +88327,"CO[C@@H](C)C(=O)Nc1cccc(NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c1 +",[C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C],0.8471,0.623959232866,3.91460921748024 +159000,"Cc1nnc(S[C@H](C(=O)Nc2cccc3ccccc23)C(C)C)n1N +",[C][C][=N][N][=C][Branch2][Ring1][=C][S][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][C][N][Ring2][Ring1][#Branch1][N],3.20892,0.533869762865,2.77357144995314 +77750,"C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)CCOc1ccccc1Cl +",[C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.9759,0.770850963925,2.58602855171563 +154437,"CC(C)c1nn(C)cc1C[NH+]1CC[C@@H]1c1ccc(Cl)cc1 +",[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C@@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.7268,0.917169026184,4.26509834339473 +109865,"CCc1ccc(N2C(=O)C[C@@H](SC[C@@H](NC(C)=O)C(=O)[O-])C2=O)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][P][S][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][O-1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1],-0.1313,0.697716968314,3.44342795085636 +86707,"O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1 +",[O][=C][Branch2][Ring1][P][C][C@@H1][O][C@H1][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Ring1][P][O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],0.3321,0.52029000561,3.40920927150366 +99459,"C[C@H](CO)CSc1nc(Cl)ncc1F +",[C][C@H1][Branch1][Ring1][C][O][C][S][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][F],1.9896,0.496056686421,3.34148649061959 +192540,"Cc1cccc(OC[C@@H](O)CNC(=O)Cc2ccc(F)cc2F)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][#Branch1],2.37182,0.817256448882,2.45132163839962 +2601,"CC(C)CN1CCO[C@H](CNC(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)C1 +",[C][C][Branch1][C][C][C][N][C][C][O][C@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][N][C][Ring2][Ring1][=Branch1],0.853,0.795871808856,3.34971832361007 +90663,"CC(=O)c1ccc(NC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCCC3)cc1C +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C],3.66682,0.801629686667,4.16508482596614 +100601,"Cc1cscc1Cn1c(N)[nH+]c2cc(Br)cnc21 +",[C][C][=C][S][C][=C][Ring1][Branch1][C][N][C][Branch1][C][N][=NH1+1][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][Ring1][O],2.61332,0.785334881998,3.97000456626341 +186175,"COc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2C)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=N][/N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1][O][C],1.89232,0.589945359169,1.91633992149738 +128585,"Cc1sc2[nH]c(-c3ccccc3)nc(=S)c2c1C +",[C][C][S][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Branch1][C][=S][C][=Ring1][=N][C][=Ring1][S][C],4.63773,0.62485619301,2.59364800517743 +17684,"CS(=O)(=O)[C@H]1CCC[C@H](N2CCC(C#N)CC2)C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C][C@H1][Branch1][=N][N][C][C][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch2][C][Ring1][=C],1.57778,0.770915453312,3.54014854791145 +79686,"Cc1n[nH]c(CN(C)C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)n1 +",[C][C][=N][NH1][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring2],-0.67458,0.798327180259,4.14571592212076 +233690,"CC(C)C1=C[C@@H](C(=O)N/N=C/c2c(Cl)cccc2Cl)N=N1 +",[C][C][Branch1][C][C][C][=C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][/N][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][=N][Ring2][Ring1][C],3.8178,0.643141506811,3.68363555076797 +245792,"COC(=O)[C@@H]1CCC[C@@H]1NC(=O)Nc1ccc2oc(C3CC3)nc2c1 +",[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Ring1][Branch2][=C][Ring1][N],3.1684,0.82001544467,3.13049865062055 +216669,"N#Cc1ccc(C[NH+]2CCCC[C@H]2Cn2cncn2)c(F)c1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring2],0.92648,0.927106145971,4.45647706564475 +16717,"Cc1ccc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1],5.97262,0.648755134552,1.97967196482918 +112325,"CCOC(=O)c1ccc2c(c1)CCCN2C(=O)CC1CCC(OC)CC1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2],3.7378,0.730115302326,2.32933780547198 +171010,"CCC1(C(=O)NCCc2ccc(C(=O)[O-])cc2)CCCC1 +",[C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][C][C][Ring2][Ring1][Ring1],1.6792,0.872583731248,2.56862875732917 +162988,"CN(C1CCCC1)[C@H](C[NH3+])c1ccc(F)c(Br)c1 +",[C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2],2.7456,0.904881483823,3.39097111229589 +200446,"Cc1[nH]c2c(F)cccc2c1CC(=O)NC[C@H]1OCCc2ccccc21 +",[C][C][NH1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C@H1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.58812,0.735219714046,2.92811040653687 +35447,"C[C@H]1CCCN(C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)C1 +",[C][C@H1][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch2],2.2412,0.739228444944,2.88370507292166 +221879,"O=C(N1CCC[C@H](O)C1)C1(c2ccc(F)cc2F)CCCC1 +",[O][=C][Branch1][N][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N],2.7599,0.907339521576,2.87564230899942 +161585,"CCN(Cc1cc(=O)c(O)co1)Cc1ccc(Cl)s1 +",[C][C][N][Branch1][S][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][O][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.0824,0.910387913972,2.66840395078141 +26855,"NC(=S)c1c(F)cccc1N[C@@H]1CCCc2ccccc21 +",[N][C][=Branch1][C][=S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.9494,0.814236604277,2.65012130673614 +101382,"COc1cccc(CNC(=O)c2cccc(OCc3cccs3)c2)c1O +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=N][=C][Ring2][Ring1][#Branch1][O],3.9713,0.63831197691,2.03499748946366 +183367,"COC[C@H](O)C[NH+]1CCC(NCc2ccc(C)cn2)CC1 +",[C][O][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][Ring1][#C],-0.46578,0.661196169416,4.13979438365922 +14482,"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)NC[C@H](O)c1ccc(Cl)cc1 +",[O][=C][Branch1][P][N][C][C@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.9259,0.747432420342,3.31124583955382 +156544,"Fc1ccc(Cc2noc(-c3ccc(NCc4ccon4)nc3)n2)cc1 +",[F][C][=C][C][=C][Branch2][Ring1][S][C][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][N][=C][Ring1][=N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],3.4616,0.556502693219,2.54444227667645 +22001,"CN(C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 +",[C][N][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.7691,0.725887878795,2.17262357536738 +134183,"CCc1ccc([C@H](O)c2cc(C(F)(F)F)ccc2F)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][Ring1],4.4886,0.791817503138,2.46251187353776 +243404,"c1ccc2c(-c3nnc([C@@H]4CCC[NH+]4Cc4ccnc5ccccc45)o3)nccc2c1 +",[C][=C][C][=C][C][Branch2][Ring2][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring2][Ring1][Branch1][=N][C][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],3.753,0.476179385827,4.08003338135319 +199140,"CC[C@H](C)[C@H](C)NC(=O)Cc1ccc(NC(=O)C2CC2)cc1 +",[C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N],3.1284,0.801974605881,2.5949627867986 +11718,"Cc1cc(NC(=O)CSc2nc3ccccc3n2Cc2ccccc2F)no1 +",[C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring2][Ring1][O],4.25092,0.473446293567,2.17709985235497 +230949,"COC(=O)c1sccc1S(=O)(=O)N[C@H](C)c1cnn(-c2ccc(F)cc2)c1C +",[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C],3.20742,0.605815424274,2.87661231388372 +32874,"CCCN(C(=O)NC1CCCC1)C1(C[NH3+])CCCC1 +",[C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][Ring1][C][NH3+1][C][C][C][C][Ring1][#Branch1],1.9053,0.7906475466,3.20619766147323 +237890,"Cn1cc(C/C([O-])=N/S(=O)(=O)C2CCCC2)c2ccccc21 +",[C][N][C][=C][Branch2][Ring1][Branch1][C][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],1.752,0.641080735837,3.12402980879966 +123017,"CC[NH2+][C@@H](Cc1ccnc(N)c1)C1(N(C)C)CCCC1 +",[C][C][NH2+1][C@@H1][Branch1][=N][C][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch2],1.0326,0.827693020364,4.14782903114596 +156450,"Cc1nn(C)c(Cl)c1C[S@@](=O)CC(=O)NC1CCCC1 +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][S@@][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],1.68942,0.905761384592,3.15435369148562 +100892,"CC(C)Oc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=N][/N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.7629,0.45040953646,2.17544733585161 +217158,"COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(C#N)cc1 +",[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],3.81188,0.715017070616,2.06166334697645 +53029,"CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC +",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/N][=C][/S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C],2.3513,0.734454332594,3.66015642800106 +78369,"Cc1cc(F)ccc1S(=O)(=O)NCC(=O)N1CCC2(CCCO2)CC1 +",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][#Branch2],1.58402,0.881047106922,2.99144463676633 +110786,"O=C1OCCN1CCNc1ccc(-c2nc(Cc3ccc(F)cc3)no2)cn1 +",[O][=C][O][C][C][N][Ring1][Branch1][C][C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][=N][C][=N][Ring2][Ring1][Ring1],2.7256,0.667099498277,2.54457696304915 +73076,"CCC[NH2+][C@H](C)c1cccc(N2CC(CC)C2)c1 +",[C][C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][O][N][C][C][Branch1][Ring1][C][C][C][Ring1][=Branch1][=C][Ring1][N],2.5672,0.816965759568,3.7680517276805 +121591,"O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCC(Cc2ccccc2)CC1 +",[O][C@H1][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][NH1+1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],2.6173,0.793109496418,3.49824050309179 +187360,"C[C@H]1SCCC[C@@]1(C(=O)[O-])[NH+]1CCCC1 +",[C][C@H1][S][C][C][C][C@@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][C][C][C][C][Ring1][Branch1],-0.9307,0.697855951138,5.83124276819598 +244833,"CCCNC/C(Cl)=C/Cl +",[C][C][C][N][C][/C][Branch1][C][Cl][=C][/Cl],2.305,0.635777172618,3.16377416107171 +82109,"CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(C)=O)c1 +",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][=N],1.7415,0.874908255308,2.1435700539986 +366,"COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1 +",[C][O][C][=Branch1][C][=O][C@][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C@H1][Branch1][=N][S][C][=N][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][Ring1][P],2.09342,0.666413636776,3.80659351940516 +120678,"O=C(NC[C@@H](O)C[NH+]1CCc2ccccc2C1)Nc1cccc(C(=O)N2CCc3ccccc32)c1 +",[O][=C][Branch2][Ring1][=Branch1][N][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][P],2.0131,0.446005740738,3.80227878651882 +105100,"C[C@H](CO)[C@@H](C)NC(=O)NCc1cccc(CN2CCOCC2)c1 +",[C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N],1.3349,0.710644038297,2.92995454129417 +97443,"O=C(NCCO)c1ccccc1O +",[O][=C][Branch1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],0.1143,0.636163410561,1.64510128847037 +92064,"COc1cccc(N2C[C@H](C(=O)Nc3cccc(-c4c[nH+]c5n4CCC5)c3)CC2=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=C][NH1+1][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=N],2.9156,0.687494902045,3.45645446682945 +205942,"C[C@H](c1cn(-c2ccccc2)nn1)N(C)Cc1nnc2ccccn12 +",[C][C@H1][Branch2][Ring1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][N][Branch1][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],2.503,0.560700999197,3.0316782270117 +87322,"CN(CCS(C)(=O)=O)C(=O)c1cnn(-c2ccc(Cl)cc2)c1 +",[C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N],1.6423,0.835465371993,2.31710104949445 +12638,"Cc1nc(-c2ccc(NCc3cc(C#N)cs3)cc2)cs1 +",[C][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][C][=C][Ring1][#C][=C][S][Ring2][Ring1][Ring2],4.6638,0.728039335811,2.34934399874238 +215583,"CNC(=O)CCCn1cc(C(=O)[O-])cc1Br +",[C][N][C][=Branch1][C][=O][C][C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][Branch2][Br],0.1403,0.859045866022,3.25343505853259 +216774,"Cc1ccc(CC(=O)N[C@@H]2C=C[C@H](CO)C2)cc1O +",[C][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C@@H1][C][=C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][=C][Ring1][P][O],1.29632,0.723578688681,3.36898084048033 +207925,"CCOC(=O)CN(C(=O)[C@@H]1CCO[C@@H]1C)C1CCCC1 +",[C][C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch1],1.7457,0.726720184061,3.32783038983844 +13826,"Cc1ncsc1CCOc1cncc(C[NH2+]C2CC2)n1 +",[C][C][N][=C][S][C][=Ring1][Branch1][C][C][O][C][=C][N][=C][C][Branch1][Branch2][C][NH2+1][C][C][C][Ring1][Ring1][=N][Ring1][O],1.08882,0.840137164829,3.70725770520576 +84066,"COc1ccc(NC(=O)N[C@H]2C[C@@H]2C)cc1OC(F)F +",[C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Ring1][Ring1][C][C][=C][Ring1][=C][O][C][Branch1][C][F][F],2.8265,0.868741826352,2.80439650705456 +99291,"CCC(CC)[C@@H](C#N)S(C)(=O)=O +",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][Ring1][C][#N][S][Branch1][C][C][=Branch1][C][=O][=O],1.35938,0.677838512965,3.63314617078873 +143708,"[NH3+]C[C@H](O)c1c[nH]c2cc(Cl)ccc12 +",[NH3+1][C][C@H1][Branch1][C][O][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],1.0966,0.693526495847,3.47508898205528 +168276,"Cc1ccc(C[NH+](CC(=O)NC[C@@H]2CCS(=O)(=O)C2)C(C)C)o1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][=Branch1],-0.06778,0.748218393739,4.29470766412413 +125582,"Cc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][S][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],4.21504,0.282994367554,2.28790240832562 +231542,"CC(C)(C)C[C@@H]1CCCN1C(=O)Nc1ccc(N2CCOCC2)c(F)c1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N],4.0948,0.846598064703,2.78814478377607 +242378,"O=Cc1cccc(OCC(=O)N2CCCc3ccccc32)c1 +",[O][=C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2],2.8573,0.808817151271,2.00670172257137 +114533,"COc1cccc(CN2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)c1OC +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][C][=N][N][Branch1][Ring2][C][C][NH3+1][C][=N][C][=C][N][=C][Ring1][N][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch2][O][C],1.0749,0.664940715362,3.46357728224869 +94532,"Nc1cc[n+](C[C@@H](O)CO)cc1 +",[N][C][=C][C][=N+1][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][=C][Ring1][O],-1.0905,0.529791765311,3.46102924771181 +119850,"CS(=O)(=O)[C@@H]1CCC[C@H](C(=O)c2cc3ccccc3o2)C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][P],3.2189,0.804172097244,3.18695466673241 +137274,"COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][NH1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][O][C],2.4588,0.784710687362,2.13828203471252 +174207,"Cc1cc(NC(=O)CN2CCN(C(=O)[C@@H](C)Sc3cc(Cl)ccc3Cl)CC2)no1 +",[C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][N],3.55332,0.652947094692,2.81956115483375 +150900,"Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccccc1C(F)(F)F +",[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],5.01722,0.463765322712,2.29591041675555 +142045,"Cc1ccc(N2C[C@@H](C(=O)N(C)[C@@H](C)C3CC[NH+](C)CC3)CC2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2],1.11952,0.888063832349,4.04687814984473 +28486,"Cc1c(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)oc2ccc(F)cc12 +",[C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1],5.79122,0.421366359313,2.99153790849703 +216638,"CCCCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C)cc2C)c2ccccc21 +",[C][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][O][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],4.21916,0.748867478465,2.75790512423347 +175595,"CNC(=O)c1ccc(NCC(C)(C)N2CCS(=O)CC2)c([N+](=O)[O-])c1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],1.2092,0.584638525747,2.86722544432144 +139146,"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1ccc(C(C)(C)C#N)cc1 +",[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][Ring1][O],3.73118,0.616182530556,3.07204545753704 +66407,"Nn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2ccccc2c1=O +",[N][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O],2.4425,0.379688742124,2.18694762175705 +142165,"O=C1CCN(C(=O)c2n[nH]cc2[N+](=O)[O-])[C@H]2CCCC[C@H]12 +",[O][=C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][C@H1][C][C][C][C][C@H1][Ring2][Ring1][Ring2][Ring1][=Branch1],1.2917,0.659605379414,3.7080769613869 +89930,"CC[C@H](C(=O)Nc1c(C)cc(N)cc1C)c1ccccc1 +",[C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.01794,0.80245374631,2.42166128021094 +146636,"Cn1ncc2c1CCC[C@@H]2[NH2+][C@@H](CC(F)(F)F)c1ccc(F)cc1 +",[C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.1937,0.83848789036,4.16189851373963 +245624,"CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1 +",[C][S][C][C][C@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4965,0.678196939137,2.61864657712048 +70988,"Clc1ccc(N2CCOCC2)cn1 +",[Cl][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N],1.5716,0.64681091031,2.01760007389547 +98579,"CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1 +",[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][C][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1],5.3765,0.468291316835,2.6865445918509 +68505,"CC(=O)c1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C@@H1][Branch1][C][O][C][NH1+1][C@@H1][Branch1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1],1.4747,0.790494630683,4.14985963773922 +177305,"FC(F)(F)c1ccc2sc(NCCc3nncn3C3CC3)nc2c1 +",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][S][C][Branch1][S][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2],3.8961,0.731109236106,2.66111221575472 +79842,"COC1CCC(N(C)C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2)CC1 +",[C][O][C][C][C][C][Branch2][Ring1][#C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][C][C][Ring2][Ring1][Branch2],3.1425,0.877193955102,2.99154288704266 +58960,"C#CCOc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1C1CC1 +",[C][#C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][Ring1][Ring1],4.19,0.756235923217,3.04712375454995 +176274,"Brc1cc(C[NH2+][C@H]2CCc3ccccc32)cs1 +",[Br][C][=C][C][Branch1][S][C][NH2+1][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][S][Ring1][S],3.2615,0.881382312424,3.88658411429838 +137734,"O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1ccc(F)c(F)c1 +",[O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.6127,0.860496321109,2.70807686228022 +70983,"O=[N+]([O-])c1ccccc1SN[C@H](N1CCOCC1)C(Cl)(Cl)Cl +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][N][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],3.22,0.357025413254,3.4099522793041 +196244,"CC(C)Oc1ccc(C(=O)NC[C@@H](C)N2CCOCC2)cn1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][C],1.3193,0.868162867083,2.69814578294483 +186651,"COc1ccc([C@H]2C[C@H](C)N(c3ccc(C(N)=O)nn3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C@H1][C][C@H1][Branch1][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=N][Ring1][=Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1],1.9665,0.938232134558,3.12393677655017 +67799,"O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 +",[O][=C][Branch1][S][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.8047,0.782154047927,3.06107774859885 +226311,"C[C@H]1CN(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)c2ccccc21 +",[C][C@H1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],2.083,0.912666131141,3.22043070243135 +10076,"C[C@@H]([NH2+]Cc1cn(-c2ccccc2)nn1)c1ccc(N2CCCCCC2)cc1 +",[C][C@@H1][Branch2][Ring1][Ring2][NH2+1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N],3.4723,0.701009248259,3.28196640798239 +203580,"CCc1ccc(O)c(C(=O)N2CCO[C@H]3CCCC[C@H]32)c1 +",[C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],2.7382,0.905791550057,2.99676843465939 +214893,"O=C(NCCCC(=O)N1CCc2ccccc21)c1cccc(F)c1Cl +",[O][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl],3.5784,0.808110433996,2.11007983856017 +244340,"N=C1/C(=C\c2ccc(O)c(Br)c2)C(=O)N=C2SC(N3CCCC3)=NN12 +",[N][=C][/C][=Branch1][S][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][=Branch1][C][=O][N][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][N][Ring2][Ring1][Branch2][Ring1][#Branch2],2.82717,0.677510249442,2.90427377138791 +103672,"O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1cccc2nsnc12 +",[O][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1],1.9481,0.423463227051,2.43994214565421 +182936,"CCc1nn(C)cc1C(=O)OCc1nc(Cc2ccc(F)cc2)no1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][=N],2.4524,0.638592319078,2.48627203791012 +20336,"O=C(N/N=C/c1cccc(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1 +",[O][=C][Branch1][#C][N][/N][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][S][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][P],4.6622,0.474952110685,2.05099071337643 +76275,"COc1ccccc1S(=O)(=O)Nc1ccc2nn(C(C)C)cc2c1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Ring1][N],3.4266,0.7529457019,2.28889985335856 +118803,"O=C(c1ccc(Cl)cc1)N1CCCCC[C@@H]1c1ccncc1 +",[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],4.4925,0.782167444744,2.32539950502919 +197208,"CCN(CC(=O)Nc1cccc(NC(C)=O)c1)c1ccc(C)cc1C +",[C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],3.72684,0.81890796837,1.9878117712937 +117960,"C[C@H]1OCC[C@H]1C(=O)N1CCN(C(C)(C)/C(N)=N/O)CC1 +",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][Branch1][C][C][Branch1][C][C][/C][Branch1][C][N][=N][/O][C][C][Ring1][=N],0.0806,0.342212867656,3.72129491239219 +43611,"COc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][C][Ring2][Ring1][Ring2],3.8188,0.654897068279,2.61578293920132 +234526,"CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1 +",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2],3.446,0.754055574013,2.21907980799187 +21165,"CC(C)C[C@H](C)[NH2+]C[C@H]1CN2CCC[C@@H]2CO1 +",[C][C][Branch1][C][C][C][C@H1][Branch1][C][C][NH2+1][C][C@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2],0.8476,0.785108988512,4.55554580060235 +25406,"c1ccc([C@@H](CNc2ncnc3ccccc23)N2CCOCC2)cc1 +",[C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][P][C][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],3.1152,0.76678117149,2.52802507632677 +66978,"O=C(Cc1n[nH]c(=O)c2ccccc12)OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1 +",[O][=C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][O][C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring1][#C],2.4643,0.480230342837,2.63983792110903 +42872,"Cc1cc(OC(F)F)c(C(=O)N(C)[C@H](C)Cc2cccs2)s1 +",[C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring2][Ring1][Branch1],4.42262,0.742136678455,3.17583488964458 +211525,"O=C(NCc1ccc(-n2cncn2)cc1)N1CCOC[C@H]1C1CC1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1],1.5877,0.933700546981,2.91816972106322 +197376,"CCCNC(=O)[C@H]1CCCN(c2cc(C)ccc2[N+](=O)[O-])C1 +",[C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][P][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][S],2.64582,0.667682309803,2.51413109393209 +32322,"COCCCN1CNC2=N[C@@H](c3ccc(OC)cc3OC)n3c(nc4ccccc43)N2C1 +",[C][O][C][C][C][N][C][N][C][=N][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O],2.6331,0.568924677638,3.48400178602001 +160207,"COc1ncnc(N)c1CN(CC1CC1)[C@H](C)c1ccccc1 +",[C][O][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0406,0.841493006106,2.91200473738432 +197689,"CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccon3)[NH+](C)C)ccc21 +",[C][N][C][C][C][=C][C][Branch2][Ring1][N][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][NH1+1][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2],-0.3926,0.656768873458,3.87453487861274 +10122,"O=C1NCCN(Cc2cc(F)c(F)cc2F)[C@@H]1c1ccccc1 +",[O][=C][N][C][C][N][Branch1][P][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C@@H1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],2.777,0.87704223555,2.73720663087544 +58830,"COc1ccccc1N1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],2.2023,0.773931487467,3.04866333561751 +118860,"C[C@H](c1ccccn1)N(C)C(=O)Nc1cccnc1Cl +",[C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl],3.3549,0.865432933459,2.70207298718992 +87647,"CCOC(=O)[C@H](C)c1n[nH]c(N)n1 +",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1],0.0535,0.665225853131,3.30480172202709 +242087,"Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)C(=O)NC[C@H](C)C#N +",[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][#N],2.0815,0.795589836912,2.72760824273659 +231290,"Cc1csc(N(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c2ccccc2)n1 +",[C][C][=C][S][C][Branch2][Ring2][#Branch2][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=N],3.58342,0.623998503387,2.85281637967565 +5713,"CC[C@H](C)NC(=O)C[NH+]1CCc2ccc(N)cc2C1 +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Ring1][O],0.1245,0.693143675539,4.32778519461676 +223027,"COC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(C)c1C +",[C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O-1][S][C][Branch1][C][C][=C][Ring1][=C][C],0.39614,0.650432478656,2.78293755890913 +33850,"COc1ccc([C@@H](NC(=O)CCc2cc(F)ccc2F)C2CCOCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],4.1901,0.742107505064,2.68827888481279 +174823,"COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cc(C)ccc1C +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],4.23754,0.388607507654,2.31079844026752 +248857,"C[C@@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)N1CCCC1 +",[C][C@@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],1.739,0.86847713226,2.60149302140799 +106993,"COc1ccc(C[NH+]2CCC(CNC(=O)c3c[nH]nc3-c3ccc(Cl)cc3)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],2.9636,0.524617026503,3.41510831898701 +138520,"Cn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nc2ccccc2c1=O +",[C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O],1.0278,0.540123273195,2.27103286143416 +211757,"C[C@H](NC(=O)N[C@H](C)C[NH+]1CCCCC1)[C@@H]1CCCO1 +",[C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][C][O][Ring1][Branch1],0.3104,0.696227126963,4.72982801010465 +14196,"CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](CC)c1ccc(C)cc1 +",[C][C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],5.07332,0.729353858761,2.71608519571437 +91332,"CCc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)COC)C2=O +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C@H1][Branch1][C][C][C][O][C][C][Ring1][N][=O],3.1322,0.786559840663,2.57492687891123 +2897,"Cc1nn(-c2ccc(F)cc2F)c(C)c1[C@@H]1NC(=O)[C@@H]2COCCN21 +",[C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][=C][Ring1][=C][C@@H1][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][Ring1][#Branch2],1.59654,0.903533570785,3.59050616029398 +113567,"CCN[C@]1(C#N)CCC[C@H](OCCC(C)(C)C)C1 +",[C][C][N][C@][Branch1][Ring1][C][#N][C][C][C][C@H1][Branch1][N][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C],3.25368,0.803345090963,3.72796981635729 +34800,"CS(=O)(=O)c1cnn(-c2nc3ccccc3s2)c1N +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Ring1][=C][N],1.4677,0.780150557478,2.52460511188446 +91006,"Cc1cc(C)c2c(c1)CCCN2C(=O)CCc1c(C)noc1C +",[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],3.82028,0.838555871986,2.44526164797383 +38513,"C[NH+](C[C@H]1CCCC(C)(C)[C@@H]1[NH3+])C1CCCC1 +",[C][NH1+1][Branch1][P][C][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][NH3+1][C][C][C][C][C][Ring1][Branch1],0.8805,0.745332558237,5.37852804282821 +204794,"CCCc1cc(C(=O)Nn2c([O-])c3ccccc3nc2=S)cs1 +",[C][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][Branch1][C][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][Ring1][O][=S][=C][S][Ring2][Ring1][Ring2],3.23729,0.726111396478,3.05661503924602 +171589,"CCc1nnsc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCCO2 +",[C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],2.7528,0.926134669697,2.87312815857851 +140629,"Cc1ccc([C@@]2(C)NC(=O)N(C[C@H](O)c3cc(C)ccc3C)C2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2],3.11246,0.820189686139,2.96055881073314 +188928,"COc1ccc([C@@H](C)[NH2+][C@@H]2CSCC(C)(C)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][NH2+1][C@@H1][C][S][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P],2.8513,0.910837388988,4.25451814091575 +150601,"N#C[C@@H](NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccc(F)cc1F +",[N][#C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.05648,0.838449832732,3.35076906992166 +4611,"Cc1cc(C(=O)OCc2cc(-c3ccc4c(c3)O[C@H](C)C4)on2)no1 +",[C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][O][C][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][O][N][=Ring1][#C][=N][O][Ring2][Ring1][Branch2],3.31842,0.661185242886,3.03845623017293 +146067,"O=C([O-])C1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)F)n2)CC1 +",[O][=C][Branch1][C][O-1][C][C][C][N][Branch2][Ring1][=N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1],2.1866,0.848025884279,2.70779826914368 +204054,"O=C(N[C@H](CO)c1ccccc1F)c1csc2c1CCCC2 +",[O][=C][Branch1][S][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1],3.2294,0.894617805105,2.79717587865557 +126053,"CN(CC(C)(C)O)C(=O)c1cccc(OC(F)F)c1 +",[C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2],2.1309,0.897071696827,2.3244443281399 +74770,"CCCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1 +",[C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch2],5.4758,0.5200784198,2.10399551814933 +205004,"Cc1cccc(NC(=O)C[C@@H](C)[NH2+][C@H]2CCN(c3ccccn3)C2)c1C +",[C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][NH2+1][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring1][Branch2][C],2.25784,0.839165226202,3.66791234942893 +141476,"CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CCOc3ccccc32)c1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2],2.4403,0.744393940173,2.32056217461939 +16262,"O=C(CSc1ccccc1)N/N=C/c1ccc2ccccc2c1 +",[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/N][=C][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.0822,0.420817209475,1.89336171867519 +176719,"Cc1ccccc1CC(=O)C(C)(C)[NH+](C)C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][NH1+1][Branch1][C][C][C],1.02972,0.815024420246,3.13249572809559 +65658,"CCC(CC)N(C)c1nc(C(F)(F)F)ccc1/C(N)=N/O +",[C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][/C][Branch1][C][N][=N][/O],2.8197,0.376980502663,2.8678321519007 +232736,"Cc1cc(C)cc(-c2nnc(SCC(=O)NC(=O)CN3CCCC3=O)o2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][S][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch2],1.71074,0.756987802689,2.47178851244531 +37110,"CC[C@@H]1C(=O)NCC[NH+]1Cc1cccc2c1N(C(=O)OC(C)(C)C)CC2 +",[C][C][C@@H1][C][=Branch1][C][=O][N][C][C][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N],1.2775,0.863386153482,4.39424161138319 +105348,"CCNC(=O)[C@H](C)NC(=O)CCc1ncc(-c2ccc(C)cc2)o1 +",[C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N],2.22342,0.817759859943,2.55898478420903 +201673,"O=C(CSc1n[nH]c(N/N=C/c2ccc(O)cc2)n1)N[C@@H]1CCCc2ccccc21 +",[O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][NH1][C][Branch1][#C][N][/N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][#C][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.2422,0.259736733191,3.01335857218902 +76711,"COc1ccc(N2C[C@H](C(=O)Nc3oc(C)c(C(C)=O)c3C#N)CC2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][O][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][#N][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2],2.6625,0.793896243847,2.93296076543217 +149919,"C[C@@H](c1ccccc1F)N(C)C(=O)CNC(=O)c1ccccc1 +",[C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7751,0.917004612857,2.30151303620089 +247632,"CCS[C@H]1CCCC[NH+](Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)C1 +",[C][C][S][C@H1][C][C][C][C][NH1+1][Branch2][Ring1][#Branch2][C][C][=C][O][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring1][=C][C][Ring2][Ring1][=Branch1],2.9403,0.625949702601,4.32067297348079 +94029,"C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)OCc1cnn(C)c1 +",[C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],3.5978,0.629352627465,2.42769084555754 +184150,"CCn1cc(C(=O)/C=C/c2ccc(-c3ccccc3Cl)o2)c(C)n1 +",[C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1],5.02092,0.463629539154,2.38782782661445 +152100,"C[C@@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)c1ccc(F)cc1 +",[C][C@@H1][Branch2][Ring1][Ring2][S][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][NH1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.1134,0.537194285952,2.7370999020587 +46069,"CCOc1ccc(O)c(/C=[NH+]/Cc2noc(-c3ccco3)n2)c1 +",[C][C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][/C][=NH1+1][/C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2],1.1336,0.670857784327,3.28451704048244 +54475,"CC[C@H](CC(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(C)cc1 +",[C][C][C@H1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.46082,0.79272464506,3.13536642940605 +172955,"C[NH+](C)[C@@H]1CCC[C@@H]([NH2+][C@@H](c2cccs2)C2CC2)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C][C@@H1][Branch1][P][NH2+1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][S],1.2183,0.818973251717,5.44184226485041 +62355,"CC(C)(C)OC(=O)c1cccc(C(=O)NC2CC=CC2)c1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][=C][C][Ring1][Branch1][=C][Ring1][=C],3.0903,0.677807367098,2.24957412441095 +126735,"CCn1c(S[C@H](C)C(=O)Nc2cccc(Br)c2)nc2ccccc2c1=O +",[C][C][N][C][Branch2][Ring1][=Branch1][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O],4.2982,0.462676096413,2.43895995764329 +135765,"C[NH2+]CC(C)(C)COc1ccccc1F +",[C][NH2+1][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.4239,0.792668968019,3.11463180548309 +7080,"O=C(NC[C@H]1CCCO1)c1cc2scc(Br)c2n1Cc1cccc(F)c1 +",[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][S][C][=C][Branch1][C][Br][C][=Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.5615,0.608177148714,2.98168209884456 +3492,"C[C@H](CNC(=O)c1ccn(C2CCCC2)n1)c1nc(-c2ccccc2)no1 +",[C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],3.5817,0.703665578709,2.9013336091936 +28602,"CN(Cc1ncnn1C)C(=O)Nc1ccccc1N1CCCC1=O +",[C][N][Branch1][#Branch2][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O],1.6058,0.932078613659,2.43805678589047 +6631,"C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)n1cc(Br)cn1 +",[C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1],4.1521,0.856435824929,2.55957864166281 +157074,"COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C@H1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2],3.4536,0.738716120574,2.91314730197255 +240978,"COC(=O)N1CCC[C@@H]1C(=O)Oc1ccc(C)cc1 +",[C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.13122,0.60784722276,2.38324083882704 +164195,"CC[NH+]1CCOC(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 +",[C][C][NH1+1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],0.6079,0.80329726624,4.07544357665163 +204088,"O=C([C@@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 +",[O][=C][Branch2][Ring1][=N][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=N][Ring1][O][C][Ring1][P][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S],3.2463,0.556223280321,3.05646130735682 +39214,"CNC(=O)c1ccc(CS(=O)(=O)[C@@H](C)C(C)C)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][#C],2.0055,0.903292524813,2.69964462982849 +114285,"Cc1cc(Cl)cc(C)c1C[NH2+][C@@H](C)[C@H]1CN(C)CCO1 +",[C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][NH2+1][C@@H1][Branch1][C][C][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],1.73934,0.924097975721,4.19718606416412 +209054,"CC[C@H](C)[C@@H](C)[NH+](Cc1ccccc1NC(C)=O)C1CC1 +",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][C][C][Ring1][Ring1],2.6269,0.792168929714,4.15634611854619 +44026,"CC[C@@H]1CC[C@](C[NH3+])([C@](C)(O)c2ccc(Cl)cc2)C1 +",[C][C][C@@H1][C][C][C@][Branch1][Ring1][C][NH3+1][Branch2][Ring1][Ring1][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P],2.9859,0.86743852747,4.19208703802596 +74092,"N[C@@H](C[NH3+])c1cccc(-c2ccccn2)c1 +",[N][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N],0.9903,0.811161520298,3.04284586064896 +116742,"O=c1ccc([N-]S(=O)(=O)CC2CCC2)cn1Cc1ccccc1Cl +",[O][=C][C][=C][C][Branch1][S][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][=C][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.6851,0.761968654062,3.16113108183158 +143116,"CC(=O)Nc1ccc(NC(=O)Cn2nc(-c3ccccc3)n(-n3cccc3)c2=S)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][S][=S][C][=C][Ring2][Ring1][O],3.79109,0.440410196944,2.47904544949695 +219968,"COc1ccc(Cl)cc1N(C)C(=O)Cn1cnc2c(cnn2C)c1=O +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O],1.455,0.709228904959,2.44541511577531 +17963,"Cc1n[nH]c(C(=O)Nc2ccccc2S(C)(=O)=O)n1 +",[C][C][=N][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring2][Ring1][C],0.76892,0.877943330806,2.52428000861327 +149025,"C[C@H]1CN(c2ccc(NC(=O)CCCOc3ccccc3)cc2)CCO1 +",[C][C@H1][C][N][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][C][O][Ring2][Ring1][=Branch2],3.7094,0.748754615495,2.34821251989719 +117143,"COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C)cc1C +",[C][O][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][C],2.96204,0.812989468345,2.03593910484827 +195053,"C[NH2+][C@@H](CCc1ccccc1)c1cc(C)cc(F)c1 +",[C][NH2+1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2],3.00122,0.839971698476,3.23095457854644 +197938,"COC(=O)c1n[nH]c2ccc(NC(=O)N3CCC[C@@H]4CCC[C@@H]43)cc12 +",[C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C],3.1459,0.809675301102,3.09675566578848 +207529,"COc1cccc(C[C@@H]2CCCN2C(=O)Cn2cc(C3CC3)nn2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][Branch2][=C][Ring2][Ring1][#Branch1],2.3978,0.810350439446,2.86408507632677 +55197,"COc1cc(C)c(N)cc1S(=O)(=O)N1CCCC(C)(C)C1 +",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2],2.39652,0.870204828911,2.41927246658602 +61160,"C[C@@H]1C[C@@H]1C(=O)NCc1ccccc1Cl +",[C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.6122,0.836334201973,2.44871189175534 +20826,"CC[C@H](C)c1noc([C@H]2C=C[C@@H]([NH3+])C2)n1 +",[C][C][C@H1][Branch1][C][C][C][=N][O][C][Branch1][O][C@H1][C][=C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][=N][Ring1][O],1.2371,0.768821541851,4.8196733265767 +7155,"CC[NH+]1CCN(CC(=O)Nc2ccc(N3CCCCC3)cc2)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1],0.8358,0.853147659482,2.98664093585815 +192209,"Cc1cc([C@@H]([NH3+])c2nnn[n-]2)ccc1Br +",[C][C][=C][C][Branch1][N][C@@H1][Branch1][C][NH3+1][C][=N][N][=N][N-1][Ring1][Branch1][=C][C][=C][Ring1][=N][Br],0.23102,0.865721631825,4.8436087171958 +57455,"N#Cc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring1],3.83758,0.901601234944,1.80966239487806 +155981,"CCc1nn(C)cc1NC(=O)C1C(C)(C)C1(C)C +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C],2.6032,0.892223799915,2.81773950625947 +124292,"O=S(=O)(CCC1CC1)NCc1cccc(CO)c1 +",[O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][N][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2],1.3984,0.794277285706,2.16374773368422 +39468,"CCNC(=O)COC(=O)/C=C/c1ccccc1Cl +",[C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.0325,0.659169754662,1.9336108106073 +122268,"COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2nc3ccccc3[nH]2)oc1C +",[C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][=Ring2][Ring1][Ring2][C],2.29042,0.673518093526,2.99418574522309 +116578,"COc1ccccc1COC1CCN(c2nccc(C)n2)CC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch1][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][=N],2.97922,0.840653467926,2.16823391763514 +128521,"COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S][C][=C][Ring2][Ring1][#Branch2][O][C],3.5263,0.666762665221,2.45149284605469 +80821,"COC(=O)[C@@H]1CC[NH+](CC(=O)N2CCOC2=O)C1 +",[C][O][C][=Branch1][C][=O][C@@H1][C][C][NH1+1][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch1][=O][C][Ring1][=C],-1.957,0.631156356238,4.67199131714222 +212281,"CCC(=O)N[C@H](Cc1ccccc1)c1sccc1C +",[C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][C],3.86652,0.851890757872,2.54868791187977 +73932,"CCC(CC)C(=O)N1Cc2nn(-c3ccc(C)cc3)c(-n3cccc3)c2C1 +",[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][P][C][Ring2][Ring1][Ring2],4.24982,0.653381501576,2.73819369410575 +123892,"COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1ccc(C)cc1F +",[C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F],3.37752,0.649250912786,2.81228338527798 +114907,"CC1(C)CN(C(=O)c2ccc(N3CCOCC3)c(F)c2)CCS1 +",[C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][C][C][S][Ring2][Ring1][=Branch1],2.6299,0.827201071701,2.53466190315135 +178548,"CCNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][P],3.0014,0.93281459921,2.16869523218676 +118635,"Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C],0.76354,0.839544701276,2.51094950502919 +213079,"Cc1nc2cc(C(=O)N3CCC[NH+](Cc4cccs4)CC3)ccc2[nH]1 +",[C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2],1.86382,0.758409073762,3.84601226283889 +14994,"COC(=O)[C@H](C)C[S@](=O)Cc1nc(C)c(C)s1 +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][S@][=Branch1][C][=O][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1],1.81774,0.774459363994,3.65811139606778 +13076,"N#C/C(=C/c1ccc(Br)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl +",[N][#C][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],4.55638,0.333032184949,2.18334049629771 +3759,"Cn1nncc1C[NH+](CC1CCCCC1)C1CC1 +",[C][N][N][=N][C][=C][Ring1][Branch1][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1],0.9427,0.855220138047,4.40031376318346 +246342,"COC(=O)[C@H](CC(C)C)NCc1cc(F)cc(Br)c1 +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2],3.2655,0.799442277845,2.61992396014523 +232126,"CC1CC[NH+]([C@H](C)C(=O)Nc2ccccc2F)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][C],1.4675,0.860761759393,3.77914998251354 +221696,"COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)N2CCCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C@H1][N][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],1.97662,0.908276188989,3.30423451194233 +26577,"O=C(NCCCn1cc[nH+]c1)NNC(=O)c1ccc(-c2ccccc2F)s1 +",[O][=C][Branch1][N][N][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][N],2.2041,0.44771187866,3.21145673106879 +191907,"CCc1nnc([C@@H](C)[NH+]2CCCN(CC(F)(F)F)CC2)o1 +",[C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][NH1+1][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][O][Ring2][Ring1][Ring1],0.8459,0.909703939373,4.62941840813419 +45216,"CS[C@@H](C)C(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1 +",[C][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P],2.432,0.896870334704,2.45417120927781 +148587,"CCOC(=O)C1(C)CCN(C(=O)C2(c3cccc(F)c3)CCC2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][C][Ring2][Ring1][Ring2],3.4392,0.767649025405,2.5290117712937 +171861,"CCn1nccc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1 +",[C][C][N][N][=C][C][=C][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1],3.3028,0.79961197314,3.49652531052494 +123613,"COc1ccc(C(=O)Nc2ccc(Cl)cc2N)cc1O +",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][Ring1][P][O],2.8887,0.75338355475,1.80290992126556 +182111,"CCCN1C(=O)CCc2cc(NC(=O)Cc3cccc(OC)c3)ccc21 +",[C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1],3.5656,0.843671238393,2.02838416721834 +133307,"C[NH+](CCO)C1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1 +",[C][NH1+1][Branch1][Ring2][C][C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][S][C][C][C][S][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2],1.6669,0.821129331107,3.91921199940369 +193369,"C[C@H](C(N)=O)N1CC[NH+](CCCOc2cccc(Cl)c2)CC1 +",[C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][NH1+1][Branch1][S][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][P],0.1832,0.720758012415,3.8610306464684 +6497,"CCCC1=C(C(=O)OCC)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1C +",[C][C][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C],2.9082,0.480081668826,2.87816675053491 +136990,"CCOC(=O)C1CCC([NH+]2CCCC[C@@H]2CN2CCCC2=O)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring2][Ring1][Ring1],1.1681,0.775962473863,4.34978531052494 +123592,"Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],3.93962,0.83763824035,3.72224031789095 +214964,"O=C(NCCC1=CCCCC1)N[C@@H](CO)c1ccccc1 +",[O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.9097,0.698876543583,2.64378654002744 +243692,"C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)c1cccnc1Cl +",[C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl],4.0916,0.764441336199,2.51617321655047 +107061,"O=C(N/N=C/c1ccc(Br)cc1)c1cc(-c2ccc(Cl)s2)n[nH]1 +",[O][=C][Branch1][#C][N][/N][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][NH1][Ring1][O],4.318,0.476891156336,2.44321599675006 +136194,"C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CC[NH+]1Cc1cccc(O)c1 +",[C][C@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][NH1+1][Ring1][=C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],1.8527,0.801302739248,4.32120745327409 +102873,"CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC[C@@H](C)C2)c1=O +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C][=O],2.6871,0.872675273511,2.91757256038302 +152061,"O=[N+]([O-])c1nc(SOCc2ccccc2)[nH]c1-c1ccccc1 +",[O][=N+1][Branch1][C][O-1][C][N][=C][Branch1][N][S][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2088,0.400013640596,2.63417352727923 +129085,"Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][/C][=C][/C][=Branch1][C][=O][N][C][S][C][=C][Branch2][Ring1][=Branch1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][C][Ring1][P][C][=C][Ring2][Ring1][=C],3.50412,0.655811140784,2.95958964165462 +37874,"CCC(=O)Nc1cccnc1-c1ccc(C(=O)Nc2cccc(OC)c2)cc1 +",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring1][P],4.358,0.642614861314,1.91900216004728 +218527,"CC(C)(C)c1csc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1],3.7176,0.7810172521,2.17484466617884 +164485,"CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 +",[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C],1.265,0.64739248804,2.04381672588702 +130691,"CC(C)c1ccc(NC(=O)C(=O)NCCC[NH+]2CCCC[C@@H]2C)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1],1.7121,0.546643051499,3.88371627018409 +107605,"C[C@@H](CN1CCN(c2cccc[nH+]2)CC1)NC(=O)[C@@H](O)c1ccccc1 +",[C][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.861,0.819004828384,3.74965338061396 +53558,"COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)o1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][O],2.871,0.683532670792,2.04530423256145 +91618,"Fc1cc(Cl)ccc1CC[C@H](Cl)C1CC1 +",[F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][C@H1][Branch1][C][Cl][C][C][C][Ring1][Ring1],4.4291,0.66058590929,2.77243356308162 +221733,"CC[C@H](NC(=O)CCc1c(C)nc2[nH]n(C)c(=O)c2c1C)C(=O)OC +",[C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][NH1][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][N][C][C][=Branch1][C][=O][O][C],0.87884,0.76549373847,3.23065442190656 +214449,"Cc1ccc(-c2n[nH]c(=O)n2/N=C/c2ccccc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],2.42902,0.747728703416,2.1361813253502 +20986,"COC(=O)[C@@]1(NC(C)C)CC[C@H](SC)C1 +",[C][O][C][=Branch1][C][=O][C@@][Branch1][#Branch1][N][C][Branch1][C][C][C][C][C][C@H1][Branch1][Ring1][S][C][C][Ring1][O],1.8117,0.754170745947,3.89404831764653 +55188,"O=C(NCc1ccc(F)cc1)C1CCN(c2nnc(-n3cccc3)s2)CC1 +",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][P][C][=N][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring1][S],3.0007,0.725812807032,2.35015556261699 +191332,"Cc1ccc(OC2CC[NH+](Cc3cc[nH]c3)CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][NH1][C][=Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1],1.94942,0.879240210697,3.6437838527578 +126077,"Cc1cccc(C(C)C)c1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O +",[C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][O],3.89822,0.775376446037,2.91407279617362 +1506,"C[C@H]1CCC[C@H](C)N1C(=O)N1CCC[C@H]([NH+](C)C)C1 +",[C][C@H1][C][C][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][=Branch2],0.9782,0.76502065728,4.45394177175377 +187504,"CN(C)c1nc(Nc2ccccc2)c2c([nH+]1)C[C@H]1CC[C@@H]2N1C(=O)CC[NH3+] +",[C][N][Branch1][C][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=NH1+1][Ring1][=N][C][C@H1][C][C][C@@H1][Ring1][Branch2][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][NH3+1],0.9255,0.833554729348,5.26671309278997 +202133,"CC(C)(C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)c1cccc(F)c1 +",[C][C][Branch1][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.87638,0.825371535374,2.57952127397133 +145941,"O=C(COc1ccc(F)c(F)c1)Nc1ccccc1C(F)(F)F +",[O][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],4.0011,0.829804609795,1.85921669605076 +141332,"C=C(C)C(=O)[C@H]1CCOc2ccccc21 +",[C][=C][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.6979,0.686059426382,2.92551750840459 +237299,"CC(C)c1nc(CC[NH3+])cs1 +",[C][C][Branch1][C][C][C][=N][C][Branch1][Ring2][C][C][NH3+1][=C][S][Ring1][Branch2],1.0509,0.73518714114,3.47530956706646 +56971,"Cc1noc(C)c1S(=O)(=O)N1CCCC[C@H]1CCc1ccccc1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.46744,0.811906909869,2.63381981156096 +15981,"CCCc1nc(-c2cc(Cl)cs2)nc(NC)c1Br +",[C][C][C][C][=N][C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][=N][C][Branch1][Ring1][N][C][=C][Ring1][=C][Br],4.6152,0.838979263405,2.89573573368422 +73778,"COc1ccc(NC(=O)c2nnc([C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4C)C3)s2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][#C][C@H1][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][P][S][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],3.98414,0.545717233776,2.83099027016363 +175243,"COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][/C][=Branch1][=C][=N][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring1][P][C][=C][Ring2][Ring1][#Branch2],3.0719,0.728052796316,2.78721776299821 +26088,"C[C@H](C(=O)N(C)CC(=O)NC1CC1)[NH+]1CC(C)(C)C1(C)C +",[C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][NH1+1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C],-0.1848,0.763163726782,4.28291920389016 +99132,"Cc1ccc(N2CCCN(Cc3cnc(-c4cccnc4)s3)CC2)nn1 +",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][C][Ring2][Ring1][Ring1][N][=N][Ring2][Ring1][=Branch2],3.01582,0.699829149936,2.46160091803509 +241078,"Cc1cc(S(=O)(=O)NC[C@@H]2CCC[NH2+]C2)sc1Br +",[C][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][S][C][=Ring1][S][Br],1.07072,0.861206018436,4.31422434306512 +245075,"O=C(N[C@]1(C(F)(F)F)N=C([O-])N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1 +",[O][=C][Branch2][Ring2][Branch2][N][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][C][O-1][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],1.6256,0.776912098951,3.46220191112858 +13282,"COC(=O)c1cc2n(n1)CCN(C(=O)[C@H]1C(C)=NC3=C1C(=O)CCC3)C2 +",[C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@H1][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring2],1.1097,0.749772127668,3.51036206512485 +132010,"C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2c(Cl)cccc2Cl)C1=O +",[C][C@@][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][=Branch1][=O],4.7231,0.688004963056,2.65340230847581 +170370,"Nc1ccc2nc(SCC(=O)c3cccc([N+](=O)[O-])c3)sc2c1 +",[N][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],3.7617,0.24111297941,2.22920509841762 +176106,"COc1ccccc1NC(=S)N1CCN(c2ccc(O)cc2)CC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N],2.9198,0.828694407975,1.91521875716728 +63305,"COc1ccc2nc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)sc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][N][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],3.6835,0.527977052655,2.35244483693399 +129985,"O=C(CNC(=O)c1ccn(-c2cccc(F)c2)n1)Nc1cn[nH]c1 +",[O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][N][N][C][C][=N][NH1][C][=Ring1][Branch1],1.103,0.66069235744,2.38966624880607 +98881,"C[NH+](C)[C@H]1CCN(C(=O)c2ccncc2/C=C/C(=O)[O-])C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O-1][C][Ring2][Ring1][C],-1.7963,0.704772427771,4.35265305739927 +202072,"Cc1ccc([S@](=O)[C@@H](C)c2nc(-c3ccccc3)no2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][S@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Branch1][C],4.22224,0.691260448513,3.21341275288153 +13386,"O=C(Nc1cccc(Cn2cccnc2=O)c1)N1CCN(CCOc2ccccc2)CC1 +",[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][=C][Ring1][=C][N][C][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],2.5201,0.618566179609,2.21779431195404 +40691,"C[C@H](C(=O)Nc1ccc(I)cc1)[C@H]1Sc2ccccc2NC1=O +",[C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O],3.9788,0.688635932607,3.13852636234899 +12596,"C[NH+]1CCN(C(=O)c2ccc(NC(=O)COc3ccc(F)cc3)cc2)CC1 +",[C][NH1+1][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2],0.8137,0.829929891675,2.74301826953033 +222985,"CC(C)CC[NH+](C)C[C@H](CS)c1ccccc1 +",[C][C][Branch1][C][C][C][C][NH1+1][Branch1][C][C][C][C@H1][Branch1][Ring1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2608,0.687775328892,4.16431990670608 +115012,"Cc1ncc(Cl)c(C(=O)N2CCC[C@H](C)CC2)n1 +",[C][C][=N][C][=C][Branch1][C][Cl][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring1][P],2.70062,0.782428889684,2.62137695844974 +172455,"CCCn1nnnc1CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O +",[C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@][Branch1][=C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][#C][=O],0.8129,0.838512982388,3.49902276263074 +192344,"CCn1cc(NC(=O)C(=O)NCc2ccc(OC)c(F)c2)ccc1=O +",[C][C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][C][Ring2][Ring1][=Branch1][=O],1.2708,0.806635711079,2.16628869437062 +103012,"CCCN1C(=O)[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H](O)c2ccccc21 +",[C][C][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],3.3412,0.666748395436,3.1207168300113 +971,"CCC(=O)N1CCC[C@@H]1c1cc(C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1 +",[C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][C],1.7245,0.796272973026,3.14873672506507 +14335,"CC(C)(C)Oc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1],3.3385,0.817345619542,1.99339850948474 +18173,"Cc1ccc(-n2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nc3ccccc3c2=O)nc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][Branch2][Ring1][#Branch1][S][C@H1][Branch1][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][C][Ring2][Ring1][Branch2][=O][N][=C][Ring2][Ring1][#C],4.17892,0.319203897677,2.93802083338218 +129221,"C[C@](NC(=O)c1c(F)cccc1F)(C(=O)[O-])C(F)(F)F +",[C][C@][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F],0.7655,0.851455926528,3.38118266721577 +231094,"CC(C)C(=O)N1CCC[C@@H](C(=O)NC2COC2)C1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Ring2][C][Ring1][=N],0.396,0.809892229949,2.72755774337909 +36295,"CCOC(=O)C[C@@H](C)CNC(=O)N(C)[C@@H]1CCC[C@H](C)C1 +",[C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],2.7958,0.762347569581,3.38159308210894 +45805,"C[C@H](CNC(=O)CN1CCN(c2cccc[nH+]2)CC1)c1ccccc1 +",[C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5426,0.876622848019,3.32659561373457 +207821,"C/C(=N/NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N)c1ccco1 +",[C][/C][=Branch2][Ring1][N][=N][/N][C][=Branch1][C][=O][C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Ring1][N][N][C][=C][C][=C][O][Ring1][Branch1],4.3977,0.512076355063,2.4621389125873 +128175,"CCc1ccc([C@H](CNC(=O)Cn2cnc3ccccc3c2=O)[NH+](C)C)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch2],0.9609,0.651925064022,3.28656144323538 +199100,"Cc1cccc(N2N=C(C(=O)NCc3ccccc3)CCC2=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][=O][=C][Ring2][Ring1][#Branch1],2.79422,0.935210936505,2.06293313843818 +179175,"CC(C)[C@H](Sc1nnc(C2CC2)n1C)C(=O)NC1CCCC1 +",[C][C][Branch1][C][C][C@H1][Branch1][P][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],2.868,0.812005436743,2.96223802961936 +248795,"COc1ccc(C(=O)/C(C#N)=c2/s/c(=C\c3cc(Cl)c4c(c3)OCO4)c(=O)n2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/S][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][Ring2][Ring1][=N],2.22348,0.562845884973,2.8307811571833 +54747,"c1nc(N2CCOCC2)ncc1C[NH+]1CCC[C@]2(CCOC2)C1 +",[C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][NH1+1][C][C][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2],-0.1014,0.869050566228,4.87043481531105 +117137,"CCN[C@]1(C#N)CCC[C@H]([NH+](C)C2CC2)C1 +",[C][C][N][C@][Branch1][Ring1][C][#N][C][C][C][C@H1][Branch1][#Branch2][NH1+1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][=N],0.47798,0.740985333274,5.19726930250173 +194000,"CC(C)OC(=O)c1ccc(Cl)c(NC(=O)c2cn(C)nc2C(C)(C)C)c1 +",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2],4.1885,0.778755122477,2.33394453963088 +100503,"CC(C)(C)OC(=O)CCSc1nnc(N2CCCC2)s1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2],2.9622,0.609028375891,2.37519299319364 +235307,"N#Cc1ccccc1CS(=O)(=O)/N=C(\[O-])CC1CCCCC1 +",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][C][C][C][C][C][C][Ring1][=Branch1],2.11728,0.61578687464,2.99605338200065 +240644,"CCOc1cc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OC +",[C][C][O][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][S][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][O][C],4.3779,0.447296300758,2.03985603541242 +190487,"Cc1cnn([C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1 +",[C][C][C][=N][N][Branch2][Ring1][C][C@H1][C][C][C@@][Branch1][C][NH3+1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][C][=Ring1][=C],-1.35288,0.690113786455,4.80705297993546 +225712,"C[C@H](O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)N2CCC(C(N)=O)CC2)C1 +",[C][C@H1][Branch1][C][O][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1],-1.2255,0.640919636769,4.60956259395971 +180506,"CC(C)n1cc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2Cc2ccc3nsnc3c2)cn1 +",[C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][C][C@@H1][C@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C][N][Ring1][=N][C][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=N][Ring2][Ring1][N],1.349,0.537910834987,4.41432248232666 +47560,"COc1ccc(CNc2ncnc(Nc3ccccc3OC)c2N)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=N][C][=N][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][#C][N][C][=C][Ring2][Ring1][Branch2],3.4317,0.587683071646,2.00743625869443 +166964,"C[C@H](c1ccco1)N(C)C(=O)NCCc1csc(-c2ccccc2)n1 +",[C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O],4.3482,0.685091377507,2.77949276863446 +231696,"CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(I)cc1 +",[C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],3.2661,0.43196728757,2.16948583093335 +226635,"C[C@H](NC(=O)Cn1c(=S)[nH]c2ccccc2c1=O)c1ccccc1 +",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=S][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.93649,0.711865845574,2.41351528667408 +99035,"Cc1cccc([C@@H](C[NH2+][C@H](C)c2cccnc2)N2CCOCC2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][#C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],2.08792,0.887417829982,3.67015805777768 +82235,"O=C(Nc1cccc(C[S@](=O)c2ccccc2)c1)[C@H](O)c1ccccc1 +",[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][C][S@][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6665,0.681599474946,2.84237584215242 +28296,"C[C@@H]1CN(C(=O)c2ccon2)CC[C@H]1[NH3+] +",[C][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][C][C@H1][Ring1][=N][NH3+1],-0.2329,0.718603098196,4.12748013083334 +117586,"C=CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1CCOC +",[C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][O][C],3.4643,0.768702559923,2.80410623017293 +124655,"Cc1ccc2nc(/C(C#N)=C/c3ccc(C)s3)[nH]c2c1 +",[C][C][=C][C][=C][N][=C][Branch1][P][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1],4.30542,0.68136741869,2.60207692899468 +181086,"CCc1noc(-c2ccc(-n3cnc(C(=O)NCc4ccc(C(C)C)cc4)c3)nc2)n1 +",[C][C][C][=N][O][C][Branch2][Ring2][=N][C][=C][C][=C][Branch2][Ring1][P][N][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][=N],3.9331,0.47350586384,2.55949471483835 +205323,"N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2c1CCC2 +",[N][#C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][S][C][=C][Ring2][Ring1][=Branch2][C][C][C][Ring1][Branch1],4.81498,0.548378202698,2.17747186079249 +157301,"Cc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2c1c(=O)[nH]c(=O)n2C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][N][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C],1.94652,0.837643143966,3.08778024116194 +24337,"CC(=O)CNC(=O)[C@H](C)Sc1ccccn1 +",[C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1],1.2674,0.79384384184,2.62034839941455 +230353,"CCOC(=O)[C@H](Cl)NNc1ccccc1[N+](=O)[O-] +",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][Cl][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],1.6393,0.271293226918,3.09925915625193 +112734,"CC[NH2+][C@H](Cc1nc(C(C)(C)C)cs1)c1cccc(C)n1 +",[C][C][NH2+1][C@H1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1],3.01112,0.912652664643,3.92010398578124 +183472,"Cc1cc([C@@H](Cl)[C@@H]2CCOC2)ccc1F +",[C][C][=C][C][Branch1][N][C@@H1][Branch1][C][Cl][C@@H1][C][C][O][C][Ring1][Branch1][=C][C][=C][Ring1][=N][F],3.45052,0.689961082061,3.12679551544872 +162699,"CCOC(=O)C1CCN(c2ccc(N)cc2C(=O)OC)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][P],1.8349,0.679468089141,2.04074857786772 +50865,"O=C(NC1(C(=O)[O-])CCCCC1)c1ccncc1Cl +",[O][=C][Branch1][P][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][C][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl],0.9176,0.906324692993,2.78170990143453 +169680,"CC(C)NC(=O)CC[NH+](C)[C@@H](C)Cc1ccsc1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1],1.1085,0.773690400325,4.22293590740909 +224276,"Cc1nc(NC(=O)c2cc3c([nH]c2=O)CCCC3)sc1-c1ccccc1 +",[C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][S][C][=Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.93792,0.713214690933,2.38641841254058 +143758,"C[C@@H]1CCc2c(sc3ncn4c(SCc5ccc6c(c5)OCO6)nnc4c23)C1 +",[C][C@@H1][C][C][C][=C][Branch2][Ring2][#Branch1][S][C][N][=C][N][C][Branch2][Ring1][C][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][N][=C][Ring1][S][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring2][C][Ring2][Ring1][O],4.4848,0.443890374598,3.11866687137442 +129680,"Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C/C3=NC=CC3)cc2)c(Br)c1 +",[C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][O][O][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][/N][=C][/C][=N][C][=C][C][Ring1][Branch1][C][=C][Ring1][S][C][Branch1][C][Br][=C][Ring2][Ring1][#Branch2],5.17302,0.430772185381,2.77961707072913 +125493,"CCc1onc(C)c1NC(=O)CCCOc1cccc(C)c1 +",[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],3.65154,0.771858705433,2.27019556562348 +146001,"C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O +",[C][C@][C][C][C@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@H1][Ring1][#C][C][C][C@H1][Ring2][Ring1][C][O],3.6092,0.737962100767,3.58534870078094 +247169,"Cc1noc(C)c1C[C@@H](C)NC(=O)N(C)CCc1cccc2ccccc12 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.25974,0.681158573002,2.79189117850637 +167721,"CCc1nn(C)cc1CNC(=O)N1CCC(OC[C@H]2CCCCO2)CC1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C],2.2422,0.842530537153,3.13567902192148 +39882,"N#Cc1ccc(C(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][N][=C][NH1][C][=Ring1][Branch1][C][C@H1][Ring1][=Branch2][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring1][=C][C][=C][Ring2][Ring1][#C],2.99988,0.509173727351,3.35211334708671 +244293,"COC(=O)CN1C(=O)/C(=N\NC(=O)COc2cc(C)c(Cl)c(C)c2)c2ccccc21 +",[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch2][=N][\N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],2.37574,0.561668115128,2.4219709743508 +61772,"O=C1N=C(CSc2nncn2-c2ccccc2F)N=C2C=CS[C@@H]12 +",[O][=C][N][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][C][=C][S][C@@H1][Ring2][Ring1][#Branch1][Ring1][Branch1],2.5073,0.783537214598,3.89366290787641 +182176,"CC1CC[NH+](Cc2c([O-])c(Cl)cc3c4c(c(=O)oc23)CCC4)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][S][C][C][=C][Branch1][C][O-1][C][Branch1][C][Cl][=C][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Ring1][=N][=Ring1][#Branch1][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1],1.8235,0.848834494594,4.1458760166597 +136292,"O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccc(SC(F)F)cc1 +",[O][=C][Branch2][Ring1][Ring2][C][C@@H1][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring1][O][=O][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.6601,0.762412807315,2.98741405726452 +87551,"NC(=S)N/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1 +",[N][C][=Branch1][C][=S][N][/N][=C][Branch1][#C][\C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3429,0.392967555191,2.33485124180214 +98844,"CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O +",[C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][Ring2][Ring1][Branch2][C][Ring2][Ring1][N][=O],2.9311,0.525101426659,4.14042808993253 +214877,"CC(C)c1cc(=O)oc2cc(OCC(=O)NCCc3ccccc3)ccc12 +",[C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1],3.6541,0.63180358459,2.08895293486499 +126721,"CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C@H1][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.8304,0.786740146207,2.95526452137977 +3000,"CCCCN1C(=O)[C@@H]2[C@H](CCC(=O)[O-])N[C@]3(C(=O)Nc4c(CC)cccc43)[C@@H]2C1=O +",[C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][C][C][=C][C][=C][Ring1][Branch2][Ring1][N][C@@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O],0.2996,0.636532135848,4.59293445905886 +147252,"CC1CC[NH+](C[C@@H]2CCCN(C(=O)[C@@H]3CSC(=O)N3)C2)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][#Branch2][C][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Branch1],0.3648,0.805112222137,4.64575938020519 +15268,"C[C@@H](Cc1cccs1)[NH2+][C@H](C)[C@@H](C)C(=O)[O-] +",[C][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][NH2+1][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O-1],0.017,0.784655621318,4.80998359750905 +123636,"Cc1nc(C[C@@]2([NH3+])C[C@@H](C)CC(C)(C)C2)sc1C +",[C][C][N][=C][Branch2][Ring1][=Branch1][C][C@@][Branch1][C][NH3+1][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][S][C][=Ring1][S][C],3.12934,0.866801391992,4.29059774021914 +208345,"C[NH+](CCC1CCCCC1)Cc1nnc(-c2ccc(C#N)cc2)o1 +",[C][NH1+1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring1][=N],2.59338,0.883953292346,3.61850818260168 +139075,"C[C@H](C(N)=O)N1CC[NH+](CCC(=O)N[C@@H]2CCCc3ccccc32)CC1 +",[C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1],-0.3554,0.67278250301,4.09643584215242 +11709,"Cn1nc(C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)ccc1=O +",[C][N][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][C][Ring2][Ring1][Branch2][=O],3.4458,0.603878765038,2.08664548946366 +148234,"COC(=O)c1ccc(CSc2ccc(-c3ccc(Br)cc3)nn2)o1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][S][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=N][Ring1][=N][O][Ring2][Ring1][Ring2],4.578,0.437344153686,2.31195521201677 +247088,"Cc1cc(N2CCOCC2)ccc1NC(=O)c1ccsc1 +",[C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1],3.14542,0.933864572173,2.02119469231111 +122716,"COc1ccc(N2C[C@H](C(=O)NCc3cc(-c4ccccn4)n(C)n3)CC2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][N][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N],2.16,0.681175033427,2.83073094981139 +206384,"Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Br +",[C][C][=C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][Br],3.44302,0.818671566152,2.21421909989691 +67085,"CCn1cc(C(=O)Nc2cccc(-c3nc(C)cs3)c2)cn1 +",[C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][N][C][=N][Ring2][Ring1][Ring2],3.58722,0.780808439887,2.17562225828566 +109369,"CCc1ccc([C@H](CO)NC(=O)[C@H](C)NC(=O)c2ccccc2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],2.2171,0.724998521548,2.5577274789753 +122872,"C[C@@H](OC(=O)c1ccsc1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 +",[C][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring1][#C],3.2975,0.791479951891,3.02954608057443 +206550,"CCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1 +",[C][C][S][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring1][P],2.6311,0.688899817555,2.16448343464873 +66131,"C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1CCNC1=O +",[C][C@H1][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O],-0.1155,0.776219733034,3.38419674284255 +246628,"CC(=O)c1cccc(OC(=O)CCCc2c[nH]c3ccccc23)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],4.2988,0.400976362488,1.98535454312045 +183667,"C=C(C)Cn1c(C[NH2+]C(C)(C)C)cc2ccccc21 +",[C][=C][Branch1][C][C][C][N][C][Branch1][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],3.0793,0.803224694373,3.29620042281446 +142035,"O=C(C1=CN=NC1)N1CCC([C@H]2CC[NH+](Cc3ccc(Cl)cc3)C2)CC1 +",[O][=C][Branch1][Branch2][C][=C][N][=N][C][Ring1][Branch1][N][C][C][C][Branch2][Ring1][=Branch1][C@H1][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Ring1],2.3331,0.865842263362,4.52228705672732 +239924,"COC(=O)[C@H](NC(=O)c1cccc(C)n1)c1ccc(F)cc1F +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.31232,0.879250708982,2.66360548125583 +147428,"N#Cc1ccc(N[C@H](c2ccccc2)c2cccc(F)c2)nc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][Branch1],4.29388,0.74954411048,2.5192155189793 +93791,"COC(=O)CCCNC(=O)N1C[C@@H](C)CC[C@H]1C +",[C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C],1.7696,0.620291410899,2.9231522339397 +22848,"CC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc1C +",[C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][=Ring2][Ring1][=Branch2][C],4.01564,0.555486015859,2.08851857536738 +26625,"CC(=O)c1c(C)[nH]c(C(=O)NC[C@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c1C +",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch2][C],2.77644,0.64188401412,3.99762570049711 +127232,"CCc1n[nH]c(NC(=O)c2[nH]nc3c2C[C@@H](C)CC3)n1 +",[C][C][C][=N][NH1][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C@@H1][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][C],1.4673,0.796524510835,3.62866259100715 +81574,"CC1(C)CN(C(=O)[C@H]2CCCOC2)CC[S@]1=O +",[C][C][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][C][O][C][Ring1][=Branch1][C][C][S@][Ring1][#C][=O],0.7825,0.710528847378,3.95557293452932 +88563,"CC[NH+](CC)C[C@H]1CCN(C(=O)Cn2nc([O-])c3ccccc3c2=O)C1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][Ring2][Ring1][Ring2],-0.7567,0.769470876194,4.03102107460852 +57945,"CCc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1[N+](=O)[O-] +",[C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N+1][=Branch1][C][=O][O-1],2.9142,0.617488408187,2.32043791913613 +176402,"Cc1csc(CNC(=O)c2coc(COc3cccc(C(F)(F)F)c3)n2)n1 +",[C][C][=C][S][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][P][=N][Ring2][Ring1][#Branch2],3.96732,0.657657113085,2.48496604280968 +104826,"CC(C)CNC(=O)NCC[NH+]1CCc2sccc2C1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],0.6443,0.74250405089,4.19900073239259 +132238,"Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(C[C@@H]2COc3ccccc3O2)n1 +",[C][C][N][=C][Branch2][Ring1][C][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring2][Ring1][C][C][C][=C][N][Branch1][S][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][=Ring1][S],5.15722,0.318988817464,3.47413237039508 +225754,"O=C(C[NH2+]C1CCCCC1)N1CCc2sccc2C1 +",[O][=C][Branch1][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],1.5289,0.903320599277,3.44114207539265 +41865,"CC1(C)C(Cn2c(CCl)nc3ccc(Br)cc32)C1(C)C +",[C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][N][C][Branch1][Ring1][C][Cl][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][N][C][Ring1][P][Branch1][C][C][C],5.2198,0.664586114256,2.79429866912148 +74114,"COC(=O)[C@@H](F)CN1CCN(CC[NH+]2[C@H](C)CC[C@H]2C)CC1 +",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][N][C][C][N][Branch1][=C][C][C][NH1+1][C@H1][Branch1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][#C],-0.4292,0.700632539205,4.64881146623859 +127574,"CC1CC[NH+]([C@@H](C)CNC(=O)N(C)C[C@@H]2CCCO2)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring2],0.5101,0.792334576058,4.44909730036996 +239041,"O=C(CCCOc1ccccc1)NC1CCC([NH+]2CCCCC2)CC1 +",[O][=C][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N],2.3418,0.74594445539,3.21380050852591 +208753,"CSCCOC(=O)c1ccc([N+](=O)[O-])cc1 +",[C][S][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.1146,0.342902962578,1.92076770611756 +158976,"COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)[NH2+]CC2 +",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH2+1][C][C][Ring1][P],2.5661,0.943610454934,3.42208822981307 +64327,"N#C[C@@H](C(=O)CCCOc1cccc(Cl)c1Cl)c1ccccn1 +",[N][#C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1],4.42388,0.664434627371,2.84586272555 +37275,"CC(C)[C@H](C)NC(=O)c1cc2c(s1)-c1ccccc1OC2 +",[C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O],4.0818,0.892873995896,2.78318710856144 +162214,"Cc1noc(-c2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)n1 +",[C][C][=N][O][C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2],1.19882,0.8844855387,2.19520771969313 +237437,"C[C@@H]1CC([NH+]2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn34)C2)C[C@@H](C)O1 +",[C][C@@H1][C][C][Branch2][Ring2][Ring2][NH1+1][C][C][C][C@H1][Branch2][Ring1][Branch2][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][Ring1][=N][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2],2.4664,0.866038221339,4.85825912573648 +136070,"CC(C)n1ncc2cc(CN3CC[NH+](C)CC3(C)C)c(Cl)nc21 +",[C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch1][P][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][Branch1][C][Cl][N][=C][Ring1][P][Ring2][Ring1][Ring2],1.7745,0.874573184827,4.26909119554154 +20813,"O=C(NCc1ccnc(OCC2CC2)c1)[C@H]1CCCC[C@@H]1C(F)(F)F +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],3.8553,0.815404417756,3.2407463800742 +161385,"CN(Cc1cnccn1)C(=O)c1c(Cl)cccc1Cl +",[C][N][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],3.0556,0.864064058343,2.232260554555 +129690,"CCn1cc(C(=O)NCc2ccc(C(=O)OC)cc2)c2ccccc21 +",[C][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],3.3778,0.712697744101,1.86760443227632 +32427,"CCc1nc(CN(c2cccc(C#N)c2)S(C)(=O)=O)no1 +",[C][C][C][=N][C][Branch2][Ring1][=Branch2][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=N][O][Ring2][Ring1][Ring1],1.46988,0.837087446712,2.56183592812448 +141966,"CC[C@H](NC(=O)N[C@H](C)c1cccc(-n2ccnc2)c1)c1nc(C)cs1 +",[C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],4.14872,0.659138058796,3.26362523924182 +148100,"[NH3+][C@@]1(CO)CCC[C@H]1CCn1cc(C(F)(F)F)cn1 +",[NH3+1][C@@][Branch1][Ring1][C][O][C][C][C][C@H1][Ring1][#Branch1][C][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][=Branch2],1.0651,0.876425265572,4.26931624295884 +78246,"CCc1nn(C)cc1/C=C(/C#N)C(=O)c1cc(C)cc(C)c1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],3.38922,0.4833279301,2.73099951103291 +275,"CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1C[C@H](C)S[C@H](C)C1 +",[C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][C@H1][Branch1][C][C][S][C@H1][Branch1][C][C][C][Ring1][Branch2],3.10862,0.909867418239,4.52886109830328 +38214,"COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccco3)n[nH]2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][/C][Branch1][C][C][=N][/N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1],2.8323,0.55350204326,2.30771106485958 +150394,"Cc1cc([C@H](C)NC(=O)c2scnc2C2CC2)c(C)o1 +",[C][C][=C][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Branch1][C][C][O][Ring2][Ring1][Ring1],3.72134,0.90685371846,3.19660711805905 +124,"O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1 +",[O][=C][Branch2][Ring1][Ring1][C][N][N][=N][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][=O][O][C][C][C][C][C][C][Ring1][=Branch1],1.3664,0.805600893701,2.65942974905764 +48229,"O=C(NC[C@@H](O)c1cccs1)Nc1ccc(F)cc1 +",[O][=C][Branch1][=C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.7423,0.801924458366,2.38972380931567 +150668,"CCCCC[NH+](C[C@@H]1CSc2ccccc21)C(C)C +",[C][C][C][C][C][NH1+1][Branch1][#C][C][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][C][C],3.3594,0.735296272097,4.2844399115979 +110495,"CC(=O)NCCc1ccccc1 +",[C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3652,0.723669745628,1.32436192339879 +154610,"O=C(OCc1ccccc1F)[C@H]1CCCN1S(=O)(=O)c1ccccc1 +",[O][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7222,0.762801343162,2.38845246527585 +51749,"Cc1cc(C(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)ccc1F +",[C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][=C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][=C][C][=C][Ring1][P][F],0.55852,0.824731626809,3.63214020745588 +62712,"COc1ccc(NC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C],4.2399,0.824809013171,2.17652337273935 +176476,"O=C(NCc1ccccc1Cl)c1ccc(Cn2cnc3ccccc32)o1 +",[O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][Ring1][#C],4.261,0.551147745226,2.12010297124504 +148205,"CS(=O)(=O)[C@H]1CCC[C@@]12CC[NH2+]C[C@@H]2Cc1ccccc1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C][C@@][Ring1][Branch1][C][C][NH2+1][C][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3959,0.92705260888,4.89473514088255 +92641,"CCc1ccc(N/C(=N/c2cccc(OC)c2)[n+]2sc(C)cc2N)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=N][N][/C][=Branch1][=C][=N][/C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N+1][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][N][C][=C][Ring2][Ring1][Branch2],4.14512,0.397768614095,3.10262491565909 +243523,"CCCC[C@@H](Cc1cccc(F)c1F)[NH2+]C(C)C +",[C][C][C][C][C@@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH2+1][C][Branch1][C][C][C],3.0379,0.763347512481,3.64201143254707 +4856,"Cc1cc(F)ccc1CCNC(=O)CCNS(C)(=O)=O +",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O],0.73212,0.792896531364,2.03243118000682 +76155,"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NC(C)(C)CC(=O)[O-])CC2 +",[C][NH1+1][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C],-1.634,0.692036819042,5.89329239248302 +26476,"CCC(CC)NC(=O)[C@@H](C)N1CCO[C@H](C(N)=S)C1 +",[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][N][=S][C][Ring1][=Branch2],0.6666,0.715384453434,3.46078335051192 +87600,"N#Cc1cc(COc2ccc(CC[NH3+])nc2)ccn1 +",[N][#C][C][=C][C][Branch1][S][C][O][C][=C][C][=C][Branch1][Ring2][C][C][NH3+1][N][=C][Ring1][=Branch2][=C][C][=N][Ring1][P],0.71168,0.866892238511,2.96633062184619 +181414,"CC(=O)N[C@@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Oc1ccc([N+](=O)[O-])cc1 +",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch1][C][O][C@H1][O][C][Branch1][C][C][Branch1][C][C][O][C][C@H1][Ring1][Branch2][O][C@@H1][Ring1][=N][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],0.7156,0.585385276305,3.8321210403318 +244923,"Cc1cccc2nc(CS(=O)(=O)Cc3ccc(F)cc3)cc(=O)n12 +",[C][C][=C][C][=C][C][=N][C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1],2.25702,0.72819587172,2.38025140330115 +133397,"[NH3+]C1(CCN2CCO[C@H]3CCCC[C@@H]32)CCC1 +",[NH3+1][C][Branch1][P][C][C][N][C][C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][C][C][C][Ring1][S],1.1845,0.81323722132,4.04732489685271 +90179,"O=C(Nc1ccc(Br)cn1)C1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1],4.6951,0.544526223649,2.4151237036024 +7713,"C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)n1cnc2ccccc2c1=O +",[C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.4948,0.738536688985,2.53553180198815 +202954,"COc1cccc(S[C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][C@H1][C][C][C@@][Branch1][C][NH3+1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=C][Ring1][S],0.0704,0.860192931159,4.25508085560376 +193329,"C[C@@H](CCc1cccn1C)NC(=O)N1CCN(C(=O)c2ccncc2)CC1 +",[C][C@@H1][Branch1][O][C][C][C][=C][C][=C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C],1.9088,0.880473096783,2.81502743435578 +201717,"COc1ccccc1N1CCN(C(=O)Cn2c(C)cc(=O)n3nc(-c4ccccc4)nc23)CC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][O][C][C][Ring2][Ring1][#Branch2],2.22382,0.457241190545,2.43955675961297 +213983,"C[NH2+]CCC(=O)N1CCCCCC1 +",[C][NH2+1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1],-0.0277,0.677878283039,3.05123101820009 +137010,"COc1ccnc(NC(=O)[C@H]2COc3ccccc32)c1 +",[C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][C],2.2049,0.931140517724,2.63513902546199 +190610,"CC1(C)Cc2sc3c(=O)n(Cc4ccccc4)cnc3c2CO1 +",[C][C][Branch1][C][C][C][C][S][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][=C][C][=Ring1][P][C][O][Ring2][Ring1][=Branch1],3.3576,0.711543604574,2.64428103171509 +230704,"CCc1ccc([C@@H](C)Nc2ncc([N+](=O)[O-])cc2Br)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Br][C][=C][Ring2][Ring1][Ring1],4.4878,0.60960845344,2.67669311044967 +143441,"Cc1nnc(C[NH+](C)Cc2cccc(C(F)(F)F)c2)o1 +",[C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring2][Ring1][Ring1],1.61172,0.93648007934,3.84435285232478 +199268,"CN(C)c1cccc(C(=O)N2CCC([NH+]3CCc4ccccc4[C@H]3CC(=O)N3CCOCC3)CC2)c1 +",[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][P],1.7884,0.69808600911,3.99905946806922 +33497,"NC(=O)c1cc(Cl)ccc1O[C@H]1CCC[C@H]([NH3+])C1 +",[N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C@H1][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][#Branch1],1.3708,0.878431969827,3.59466916329606 +173300,"CCn1nccc1C(=O)N[C@@H](C)c1ccc(OC)cc1 +",[C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],2.4026,0.910010451144,2.40911804213497 +190701,"O=C(c1cc2c(cc1O)OCO2)N1CC[C@H]2CCCC[C@H]21 +",[O][=C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][O][Ring1][Branch2][N][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][=Branch2],2.5256,0.861442851378,3.04155400842989 +151609,"Cn1ccnc1[C@@H](Nc1ncnc2c1cnn2C)c1cccc(F)c1 +",[C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][S][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.4374,0.618934980118,2.992729307096 +189380,"CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)c1cc(C2CC2)[nH]n1 +",[C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2],3.4777,0.87173636008,3.52516726890219 +244750,"Cc1nn(C)c(Cn2ccc([C@@H](O)C3CC3)c2)c1Cl +",[C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Ring2][C][N][C][=C][C][Branch1][#Branch2][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][=C][Ring1][#Branch2][=C][Ring1][P][Cl],2.67512,0.93124169139,3.3864762747989 +247106,"O=C([O-])[C@@H](Cc1ccccc1)[P@@](=O)([O-])C[NH+]1CCOCC1 +",[O][=C][Branch1][C][O-1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][P@@][=Branch1][C][=O][Branch1][C][O-1][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],-2.1414,0.642283099856,4.94104645291233 +46800,"COc1cccc2c1OC[C@@H](C(=O)NCCCn1nc(C)nc1C)C2 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],1.66114,0.81323881398,2.95226589972872 +28857,"COCC[NH+](C)Cc1ccnc(N)c1 +",[C][O][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1],-0.6751,0.684678738532,4.2969860234754 +25712,"COc1ccc([C@@H](N[C@H]2CC[NH+]3CCC[C@@H]3C2)c2ccccc2Cl)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C@@H1][Branch1][#C][N][C@H1][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Branch2],3.2373,0.829993112333,4.36780232947548 +218851,"O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1cc(F)ccc1F +",[O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],2.455,0.565274035158,3.15217801151803 +236364,"CC(C)c1nc2cc(NC(=O)CSc3nncs3)ccc2o1 +",[C][C][Branch1][C][C][C][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring1],3.5335,0.70210383778,2.50859588465928 +41286,"Cc1cccc(OC[C@@H](C)[NH2+][C@H](C)c2cccnc2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C@@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],2.48192,0.875585743816,3.59647639909235 +238833,"CC[C@H](Cn1nnn(-c2ccccc2)c1=O)NC(=O)c1cnsc1 +",[C][C][C@H1][Branch2][Ring1][Ring2][C][N][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][=Branch1][C][=O][C][C][=N][S][C][=Ring1][Branch1],1.0941,0.731828931239,3.30238403544449 +179999,"Cc1ccc(-n2nnnc2SCC(=O)NCCc2ccccc2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C],2.73014,0.646974401253,2.00891687407904 +38674,"C[C@@H]([NH2+][C@@H]1CC[C@H]([NH+](C)C)C1)[C@H](C)c1ccccc1 +",[C][C@@H1][Branch1][S][NH2+1][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8076,0.796200350281,5.2403142325471 +21108,"C/[NH+]=C(/NCc1ccnn1C)NCC1([NH+]2CCCCC2)CCCCC1 +",[C][/NH1+1][=C][Branch1][O][/N][C][C][=C][C][=N][N][Ring1][Branch1][C][N][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N],-1.0626,0.426175482354,4.57263395482786 +80033,"Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CC1CC[NH+](C(C)C)CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2],3.40382,0.758936443407,3.96734046152441 +80877,"CN(CC[NH+]1CCCC1)Cc1ccc(C[NH3+])cn1 +",[C][N][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=N][Ring1][Branch2],-1.066,0.71068164857,4.49124412421677 +69758,"CC(=O)Oc1ccc(C(C)c2ccc(OC(C)=O)cc2)cc1 +",[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C],3.689,0.620332608139,1.9604113773633 +127097,"COc1ccc(/C=N/Nc2nnc(SCC(C)C)[nH]2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=N][/N][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][C][C][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],3.0074,0.462157254845,2.78064900504755 +228109,"CCc1ccc(C[C@H](O)C(C)C)nc1 +",[C][C][C][=C][C][=C][Branch1][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][C][N][=C][Ring1][N],2.2034,0.797172708528,2.66472657159125 +1510,"CCc1nc(CN2CC[NH+](Cc3cc(Cl)c(OC)c(OC)c3)CC2)no1 +",[C][C][C][=N][C][Branch2][Ring2][C][C][N][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][Branch2],1.2033,0.786687222817,3.51746504039921 +63570,"O=C(Nc1c(-c2ccc(Cl)cc2)nc2ncccn12)c1cccs1 +",[O][=C][Branch2][Ring1][N][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][N][=C][C][=C][N][Ring1][S][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],4.3635,0.569136638496,2.30495522157244 +68647,"C=C(C)C[NH+](CC)CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 +",[C][=C][Branch1][C][C][C][NH1+1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C@@H1][Branch1][Ring1][C][#N][C][Branch1][C][C][C][C][C][Ring1][N],0.15968,0.69937325221,4.48972723269169 +12703,"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)Nc1ccnn1C(C)C +",[C][C][N][=C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C],4.80712,0.672216948457,2.56885064330982 +67685,"Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1C +",[C][C][=C][Branch1][C][Br][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][C@@H1][C][C@@H1][O][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch2][C],2.74524,0.751257026444,4.50383949652978 +182586,"CNC(=O)COc1ccc(NC(=O)/C=C/C(C)(C)C)cc1 +",[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C],2.3522,0.818785892785,2.16715860018926 +201491,"COc1cccc(C(=O)/N=c2/sc3c(C)ccc(OC)c3n2C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][/N][=C][/S][C][=C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N][Ring1][N][C][=C][Ring2][Ring1][=Branch1],3.30652,0.720837097183,2.30777815416223 +139106,"Cc1noc(NC(=O)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-] +",[C][C][=N][O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],3.16232,0.682919571944,2.35695595171088 +79325,"CCC[C@H](/C([O-])=N/S(=O)(=O)c1ccc(OC)cc1)c1ccccc1 +",[C][C][C][C@H1][Branch2][Ring1][=Branch2][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7266,0.567458873491,2.89735171876701 +162483,"COc1ccc([C@H]2NCC[NH+]=C2NC(C)(C)C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][C][C@H1][N][C][C][NH1+1][=C][Ring1][=Branch1][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P],0.2067,0.731554740605,3.78877175319569 +83498,"O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1COc2ccccc2O1 +",[O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],2.9836,0.786064055662,2.55890337220082 +153097,"C[C@@H]1CCC[C@@H](NC(=O)NCCCCn2cnnc2)[C@@H]1C +",[C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=N][N][=C][Ring1][Branch1][C@@H1][Ring2][Ring1][Ring1][C],2.1822,0.792148596348,3.48732206996319 +76650,"CC(C)N(Cc1cccs1)[C@]1(C[NH3+])CS[C@@H](C)C1 +",[C][C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C@][Branch1][Ring1][C][NH3+1][C][S][C@@H1][Branch1][C][C][C][Ring1][Branch2],2.4646,0.90022489627,4.59970331714222 +243312,"Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+]1CCCC1)C2 +",[C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][C][C@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][O],0.9723,0.890184679238,4.08364796282147 +159260,"CCCCNC(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1 +",[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][C],1.6828,0.741626186397,1.9374417020488 +45090,"O=C(NCCc1cccs1)NC[C@H]1CCC[C@@H](O)C1 +",[O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1],2.1409,0.77741062132,2.97056424726223 +56953,"CC[C@@H](C)Nc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 +",[C][C][C@@H1][Branch1][C][C][N][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],4.2951,0.595562922443,3.02800769189284 +97285,"CC[C@@H](CCO)Nc1cc(Br)cc(F)c1C(N)=O +",[C][C][C@@H1][Branch1][Ring2][C][C][O][N][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][N][=O],2.26,0.75436532277,2.9899627276805 +86934,"Cc1ccc(O)c([C@@H](CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1 +",[C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=C],4.56702,0.614423533577,2.47789754375253 +160479,"CC(C)c1nc2cc(NC(=O)C(=O)NC[C@H]3CCC[C@H](C)C3)ccc2o1 +",[C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1],3.8322,0.789161499394,3.14434111085632 +121470,"CCN(C)C(=O)N1C[C@@H](C)[NH2+]C[C@H]1C +",[C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][NH2+1][C][C@H1][Ring1][#Branch1][C],-0.2859,0.642411112771,4.76579691759088 +189088,"Nc1ccc2nc(NC[C@H]3CCCC[C@@H]3O)oc2c1 +",[N][C][=C][C][=C][N][=C][Branch1][N][N][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][O][C][Ring1][=C][=C][Ring2][Ring1][C],2.373,0.739120248352,3.23159445705244 +127523,"CCCc1ncc(C(=O)Nc2cnc(Cl)c(C)c2)s1 +",[C][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring1][S],3.70472,0.850597838092,2.48770380564353 +155526,"Cc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)c(F)c1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2],4.24602,0.563743493883,2.28726148946366 +74582,"CCOc1ccc(C(=O)N[C@H]2CC[NH+](CCN3CCOCC3)C2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][NH1+1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],-0.1955,0.740425066814,3.80162039181588 +241041,"CC[C@H](NC(=O)c1cc2c(cc1Cl)OCCO2)c1ccccc1 +",[C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],3.9923,0.888692749036,2.44449948724984 +40132,"CC(=O)Nc1ccc(OC(=O)[C@H](C)Oc2ccc(Cl)c(Cl)c2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2],4.3247,0.604286478227,2.35699811267161 +8316,"C[C@@H]1CCCN(c2ncnc3c2[nH]c2ccc(F)cc23)C1 +",[C][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2],3.4865,0.727244002872,2.81736737230991 +236157,"Cc1cccc(NC(=S)N(Cc2ccco2)C[C@H]2CCCO2)c1Cl +",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=S][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][Cl],4.61942,0.74874671163,2.86862416922376 +73654,"Cc1ccsc1CN(C)C(=O)NC[C@H](C)C(=O)OC(C)C +",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],2.78562,0.816829585069,2.98828954849438 +205216,"Cc1cc(NC(=O)C(=O)NCC[NH3+])n(C)n1 +",[C][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][NH3+1][N][Branch1][C][C][N][=Ring1][#C],-1.97488,0.552749309613,3.10461788500844 +174295,"O=C(CCCCl)Nc1nnc(-c2ccc(Cl)cc2Cl)s1 +",[O][=C][Branch1][Branch1][C][C][C][Cl][N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][S][Ring1][=N],4.4694,0.774351876675,2.20497183934748 +65696,"O=C(Nc1cccc(CCc2ccncc2)c1)c1ccco1 +",[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1],3.7121,0.757670567118,1.89467388973113 +95114,"CCOc1cccc(CC(=O)NCCc2ccc[nH]2)c1 +",[C][C][O][C][=C][C][=C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][P],2.3148,0.81358932092,2.10526725427738 +83853,"COc1ccccc1-n1cnnc1SCC(=O)c1ccc(C(C)C)cc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],4.3743,0.438867048016,2.11414237927655 +235871,"O=C(NCc1ccc(Cl)cc1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 +",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],3.6889,0.632117684461,2.15080235441651 +55385,"CCCCOC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O +",[C][C][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O],0.25742,0.583665734342,2.33255755174022 +78553,"CSc1nc2nnc(C(=O)[O-])c([O-])n2n1 +",[C][S][C][N][=C][N][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][O-1][N][Ring1][#Branch2][N][=Ring1][=N],-2.3217,0.553314335875,3.94567120510786 +132538,"Cc1ccc(OCC(=O)N[C@H](C)C(C)C)cc1 +",[C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][S],2.53452,0.849921870291,2.09626329824487 +16199,"COc1cc(NC(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)cc(OC)c1 +",[C][O][C][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#C][C][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],4.3582,0.514954721809,2.86150145120915 +245028,"CCc1ccc(CN(C)C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][=Branch2],3.097,0.84155118498,2.69545033453253 +235251,"CCC(C)(C)NC(=O)c1ccc(Cn2cccn2)o1 +",[C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][O],2.4428,0.898629041642,2.44154125121683 +198769,"CC[C@@H](NC(=O)N(C)Cc1ccc(OC)c(O)c1)c1ccc(C)c(F)c1 +",[C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2],4.14102,0.782538040464,2.66324523643936 +1545,"Nc1ccc2c(c1)CC[C@H]2Nc1ccc(I)cc1 +",[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],3.9728,0.613349525026,2.62610755016571 +101868,"O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1 +",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4289,0.92350326439,1.7061428283406 +123142,"O=C(/C=C/c1ccco1)Oc1ccc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1 +",[O][=C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][N][C][=Branch1][C][=O][C][=C][Branch1][N][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][Ring2],4.6928,0.347408768869,3.22264476100021 +247165,"C[NH+](C)CCNS(=O)(=O)C1=CN=C([C@H]2NN[C@H](c3ccc(F)cc3)O2)C1 +",[C][NH1+1][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch1][C@H1][N][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][C][Ring1][P],-0.9752,0.509228210153,4.99091160611449 +14089,"O=C([O-])[C@@H]1CC2(CCN(C(=O)CCCn3cc[nH+]c3)CC2)C[NH2+]1 +",[O][=C][Branch1][C][O-1][C@@H1][C][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Ring1][S][C][NH2+1][Ring2][Ring1][Ring2],-2.2232,0.705520645928,5.50658227844891 +236928,"CO[C@@H](C)C(=O)Nc1ccc(F)c(NC(C)=O)c1 +",[C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O],1.7575,0.866268561627,2.3087377276805 +234378,"Cc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)[C@H]3CCCCN3S(C)(=O)=O)nc12 +",[C][C][=C][C][=C][Branch1][C][C][C][S][C][Branch2][Ring1][S][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Ring2][Ring1][=N][=Ring2][Ring1][Branch2],3.23924,0.686188003789,3.37301335245992 +79455,"CCNC(=O)c1cc(Cl)ccc1NC(=O)c1scnc1C1CC1 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1],3.6759,0.841133820166,2.43078809028153 +112498,"CCn1cc([C@@H]2Nc3ccccc3C(=O)N2CCc2ccccc2)cn1 +",[C][C][N][C][=C][Branch2][Ring1][N][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch2],3.7122,0.744545431847,2.78113984783241 +202483,"O=C(c1cccnc1)N1CCN(S(=O)(=O)CC2CCC2)CC1 +",[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][=C],0.9693,0.83961538968,2.18993477157882 +92612,"N#CN(Cc1ccc(Cl)cc1)c1nccc(-c2ccccc2)n1 +",[N][#C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N],4.28468,0.509658215738,2.34074666160759 +136934,"CCc1cc2c(C)cc(=O)oc2c(C[NH+](C)Cc2ccc3c(c2)OCCO3)c1O +",[C][C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][Branch2][Ring1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][#Branch2][O],2.35552,0.648609807295,3.79292071289086 +244230,"COC(=O)[C@H](CO)Nc1nc(Br)cs1 +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][C][Br][=C][S][Ring1][=Branch1],0.8514,0.813149801619,3.2027844663281 +107451,"COc1ccc(C[S@](=O)[C@@H](C)C(=O)N(C)c2ccccc2)c(Cl)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][S@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1],3.6488,0.763845757241,3.10119999583962 +99501,"CCc1nc(-c2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c(C)s2)no1 +",[C][C][C][=N][C][Branch2][Ring2][Ring2][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=C][Branch1][C][C][S][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][Branch2],3.80882,0.65736720445,3.07095721791727 +14540,"CCCNC(=S)NC(=O)CCc1ccccc1Cl +",[C][C][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.6733,0.813787531468,1.95630465676115 +83486,"COc1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc3ccn(C)c3c2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2],1.9752,0.604611442104,2.65314907324321 +227152,"CCC[C@H](C)N(C)C(=O)N[C@H](C)c1nncn1C +",[C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C],1.7061,0.875342310126,3.32490062483452 +159189,"N#C[C@@H]1C(=N)C(C#N)(C#N)[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)[C@H]2CCCC=C12 +",[N][#C][C@@H1][C][=Branch1][C][=N][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C@@][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C@H1][C][C][C][C][=C][Ring2][Ring1][S][Ring1][=Branch1],5.05781,0.598352689016,4.60995953595032 +226145,"C=CCNc1ccc(C(=O)Nc2ccccc2)nn1 +",[C][=C][C][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][#C],2.3268,0.804575195628,2.08492474772032 +90626,"Cc1ccc2cc(COC(=O)CNC(=O)C3CCCCC3)c(Cl)nc2c1C +",[C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2][C],4.24474,0.589125707368,2.33332150839673 +112250,"O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1N1CCCCC1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1],3.4179,0.613052656891,1.97329434245156 +182374,"O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1cccc(O)c1 +",[O][=C][Branch1][C][O-1][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],0.887,0.858988631557,3.14432046312184 +49247,"CCc1cccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@][Ring1][=Branch1][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C@H1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C@H1][Ring1][O][Ring1][P],-0.0034,0.63164684534,4.44823252670263 +221964,"O=C(NCCCO)N[C@H](c1ccccc1)C1CCCCC1 +",[O][=C][Branch1][=Branch1][N][C][C][C][O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],2.9896,0.698177624234,2.46294442149024 +35576,"CC[C@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1cncc(C)c1 +",[C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1],2.72642,0.798582140065,2.95845568717691 +182352,"Cc1cccc(C)c1O[C@@H](C)C(=O)Nc1cccc(C(N)=O)c1 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2],2.80834,0.884684827692,2.30780108565143 +64326,"COc1ccc(N2CCN(C(=O)c3ccnnc3C)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1],1.75602,0.870543545973,2.08010690584097 +237960,"Cc1ccc(N2CCN(C(=O)Cn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)C[C@H]2C)cc1 +",[C][C][=C][C][=C][Branch2][Branch1][Ring2][N][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C][C][C@H1][Ring2][Ring1][O][C][C][=C][Ring2][Ring2][C],2.42472,0.536185805533,2.97312063021218 +145037,"COc1ccc2sc(OC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc2c1 +",[C][O][C][=C][C][=C][S][C][Branch2][Ring1][S][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],4.3378,0.505927526386,2.31366766669045 +228330,"CN(C)C(=O)c1ccccc1NC(=O)c1ccc(Cl)o1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1],2.8871,0.938357340418,2.01620111007675 +106323,"C[NH+](C)C[C@H]1COc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C +",[C][NH1+1][Branch1][C][C][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],1.6943,0.727463843765,3.73058183752204 +96187,"Cc1cc(C)c2c(C(=O)N3CCc4nnc(CNC(=O)c5cccc(F)c5)n4CC3)cc(C)nc2c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][S][C][C][Ring2][Ring1][Branch1][=C][C][Branch1][C][C][=N][C][Ring2][Ring1][=C][=C][Ring2][Ring2][Ring1],3.51916,0.465595348053,2.6275127655719 +229183,"Cc1n[nH]c(C)c1CCOC(=O)[C@H](C)c1c(C)noc1C +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],2.52078,0.85476008434,3.20124061847703 +141952,"CNc1cccc(COc2cncc(Cl)c2)[nH+]1 +",[C][N][C][=C][C][=C][C][Branch1][=C][C][O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=NH1+1][Ring1][#C],2.1698,0.907773070741,3.6446182301922 +146073,"CCCC[C@H](NC(=O)N1CCC(C)(C)C1)C(=O)[O-] +",[C][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],0.7366,0.800477167745,3.30988099691127 +28233,"CCC[NH2+]CC(C)(C)COc1cccc(C)c1C +",[C][C][C][NH2+1][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],2.68184,0.736724963258,3.29854572426507 +165506,"CN1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)Cc2ccccc21 +",[C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],2.3926,0.67611999776,2.21708997965018 +9996,"C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC1 +",[C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2],0.61488,0.873353060555,2.83456661138319 +199243,"N#Cc1nc(-c2ccccc2)c(-c2ccccc2)nc1Cl +",[N][#C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][Cl],4.33568,0.676164006806,2.13769759268942 +32639,"[NH3+]Cc1cccc(NC(=O)Cc2c(F)cccc2F)c1 +",[NH3+1][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C],1.8879,0.886114102512,2.43856139978704 +200324,"C=CCN1C(=O)/C(=C\c2ccco2)C(=O)NC1=S +",[C][=C][C][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][Ring1][=C][=S],1.0923,0.388293538376,2.67148065676115 +7676,"Cn1nc([C@H]2CCCN(C(=O)CSc3ncccn3)C2)n(-c2ccccc2)c1=O +",[C][N][N][=C][Branch2][Ring1][=Branch2][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O],1.8593,0.47450619244,2.98279491551751 +173602,"Cc1ccc([C@@H](C)NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch2][F],3.64752,0.835393364621,2.43427080523676 +239236,"Cc1csc(NC(=O)CCSc2ccccn2)n1 +",[C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][P],2.96742,0.846666753883,2.19355477510434 +133993,"CCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C#N)cc1 +",[C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],2.90818,0.844197372684,1.97223281494212 +2224,"C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3ccoc3)CC2)C1 +",[C][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][N][C][Ring2][Ring1][Ring2],1.333,0.922371788627,4.11923042401231 +143555,"CCc1c(C(=O)N[C@@H](C(N)=O)[C@@H](C)CC)[nH]c(C)c1C(C)=O +",[C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][C][C][NH1][C][Branch1][C][C][=C][Ring1][P][C][Branch1][C][C][=O],1.71792,0.672951083249,3.18101108639374 +228198,"CCn1nc(C)c(CN2CCO[C@H](CC(=O)OC)C2)c1C +",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][N][C][C][O][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][Ring1][O][=C][Ring2][Ring1][C][C],1.28374,0.774879876671,2.87749576296956 +12147,"O=S(=O)(/C=C/c1ccccc1)Nc1cccc(-c2cn3ccsc3n2)c1 +",[O][=S][=Branch1][C][=O][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=N][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][Ring1][=C],4.4754,0.530411968071,2.45795823440293 +51818,"Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][O],3.90014,0.701470067027,2.27164415615244 +11996,"O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Cl)c(Cl)c1 +",[O][=C][Branch2][Ring1][=Branch1][C][N+1][C][N][C][N][Branch1][O][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],1.6847,0.628229998381,4.37964901105127 +41406,"COC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OC)c(OC)c1 +",[C][O][C][=Branch1][C][=O][C@H1][O][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C@H1][Ring1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],2.8761,0.502720074586,3.22173882432319 +144045,"CCc1ccc(OCc2nc(C)c(C(=O)Nc3nnc(C4CC4)s3)s2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][S][Ring1][P][C][=C][Ring2][Ring1][=Branch2],4.57412,0.600643466407,2.37094154625361 +136505,"Cc1nn(C)c(C)c1NC(=O)Cn1c(=O)n(C)c2ncccc21 +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.72404,0.784943942891,2.34950021253427 +123173,"O=C([O-])c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])c1 +",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C@H1][C][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],-1.6919,0.703152700105,4.9405750626636 +114627,"CN(Cc1ccc(F)cc1)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 +",[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#C],5.0651,0.62138255086,1.96481523309308 +26962,"COc1ncccc1C(=O)N1CCN(C[C@H](O)c2cccs2)CC1 +",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C],1.6431,0.898258819877,2.70691714581239 +161362,"COc1cccc(-c2n[nH]c(C)c2NC(=O)Nc2ccc(F)cc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1],4.17682,0.640520727467,2.0470544864475 +178040,"C[C@@H]1C[NH+](C[C@@H]2CCCO2)CC[C@@H]1[NH2+]C[C@](C)(O)c1ccc(F)cc1 +",[C][C@@H1][C][NH1+1][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][C@@H1][Ring1][N][NH2+1][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.0689,0.697259527339,5.34147062728206 +235595,"CCOC(=O)C[C@H](C)Sc1snc(Cl)c1C#N +",[C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][S][C][S][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][#N],3.10198,0.607974507922,3.52304323135523 +209584,"CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1cccc2ncccc12 +",[C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][/C][Ring1][P][=C][\N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.92658,0.596039603969,3.22891996080041 +127888,"CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][Ring2],2.4202,0.902373939944,2.69432954006775 +122186,"O=C(CCc1ccccc1)NCc1cc(Cl)c2c(c1)OCCO2 +",[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1],3.3602,0.896286645698,1.96997559386936 +74614,"COCCn1/c(=N\C(=O)COc2cccc(C)c2)sc2cc(S(C)(=O)=O)ccc21 +",[C][O][C][C][N][/C][=Branch2][Ring1][Ring1][=N][\C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][=Branch2],2.56742,0.569158066891,2.45098287023917 +68985,"COc1ccccc1NC(=O)c1cnc([C@H]2CCN(C(=O)c3cc[nH]n3)C2)nc1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch1][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][N][N][=C][Ring2][Ring1][C][C],2.39872,0.672918509267,3.13676476018707 +227743,"CC(C)(C)C[C@@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(F)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.6489,0.850337498404,3.56082746076216 +156247,"CC1(C)[C@@H](NC2CCC(O)CC2)CCC[NH+]1Cc1ccccc1 +",[C][C][Branch1][C][C][C@@H1][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][NH1+1][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9056,0.798125423846,4.16357549629197 +203773,"Cc1ncccc1NC(=O)c1csc([N+](=O)[O-])c1 +",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2],2.61202,0.678920857561,2.36754927214576 +174224,"C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1 +",[C][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1],1.5506,0.665936248919,2.7344134178784 +154761,"Cn1ccnc1Sc1ccc([N-]S(=O)(=O)C[C@H]2CCCCO2)cc1 +",[C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][C][=C][Branch2][Ring1][C][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][P],3.4754,0.765194950112,3.8709111257455 +237533,"C/C(=N/NC(=O)c1ccccc1)c1ccc(/N=C/c2ccccc2O)cc1 +",[C][/C][=Branch1][#C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][#C],4.2968,0.506001937393,2.18067980799187 +9329,"Cc1cc([C@H]2CCCN2C(=O)c2cc3c(s2)CCC3)on1 +",[C][C][C][=C][Branch2][Ring1][#Branch2][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][O][N][=Ring2][Ring1][Ring2],3.51052,0.833135878074,2.97709978088495 +193764,"C[NH+](CCS(C)(=O)=O)C[C@@H]1C[C@@H](C(C)(C)C)CCC1=O +",[C][NH1+1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C@@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][#Branch2][=O],0.5772,0.823531980574,4.6906532981769 +84896,"O=C([O-])CC1CC[NH+](CC[NH+]2CCCCC2)CC1 +",[O][=C][Branch1][C][O-1][C][C][C][C][NH1+1][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C],-2.5099,0.602264094544,5.66312666859547 +155705,"Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][P],4.21794,0.418802623524,2.34216846084407 +61467,"C[C@H]1CN(Cc2cccc(SC(=O)N(C)C)c2)[C@H](C)CO1 +",[C][C@H1][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][O][S][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][C@H1][Branch1][C][C][C][O][Ring2][Ring1][Ring2],3.0695,0.79396857706,3.30747358054799 +106930,"FC(F)(F)COCCCNc1ccc(Cl)c(Br)c1 +",[F][C][Branch1][C][F][Branch1][C][F][C][O][C][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2],4.4834,0.733394233381,2.31069046523838 +113228,"CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)N1CCOCC1)CCCC2 +",[C][C][=Branch1][C][=O][N][C][S][C][=C][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Ring2],3.4019,0.87708317326,3.0154495644316 +143532,"COc1cccc(-n2cnc3cc(C(=O)Nc4ccccc4F)ccc3c2=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][S][C][Ring2][Ring1][Ring2][=O][=C][Ring2][Ring1][O],3.7857,0.559167382048,2.02149624682243 +126114,"Cc1ccc2oc([C@@H](Br)[C@H](C)c3ccncc3)cc2c1 +",[C][C][=C][C][=C][O][C][Branch1][P][C@@H1][Branch1][C][Br][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1],5.37592,0.583391117545,3.24231121690611 +212695,"COC(=O)C1CCN(C(=O)c2nc(-c3ccco3)sc2C)CC1 +",[C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1],2.73672,0.802987865965,2.3951480569975 +190187,"Cc1cc(S[C@@H]2C[NH2+]C[C@H]2O)ccc1N +",[C][C][=C][C][Branch1][#Branch2][S][C@@H1][C][NH2+1][C][C@H1][Ring1][Branch1][O][=C][C][=C][Ring1][=N][N],-0.02418,0.637829599496,4.57013837259158 +229068,"CCCCc1nc2ccccc2n1CCC(N)=O +",[C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Branch1][C][N][=O],2.2543,0.850016112496,1.92466700970232 +67334,"CCCc1cc(=O)oc2cc(OS(=O)(=O)c3cccnc3)ccc12 +",[C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][Ring1][S],2.9082,0.517492908994,2.35022126552848 +72046,"O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc2c(s1)CCOC2 +",[O][=C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][O][C][Ring1][#Branch1],2.6355,0.655678094673,3.01915030288104 +37384,"Cc1cc(N2CC[NH+]3CCC[C@@H]3C2)nc(N)n1 +",[C][C][=C][C][Branch1][=C][N][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][=N][C][Branch1][C][N][=N][Ring1][S],-0.76548,0.700556655333,4.81035535211174 +92560,"CC(C)[C@H](C#N)OC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1 +",[C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][#N][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][#C],3.59608,0.77962700242,3.08842202875553 +164407,"CSCC[C@@H](C)N(C)C(=O)c1cnc([C@H]2CCCO2)s1 +",[C][S][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2],3.2082,0.796206836605,3.70006198324503 +35370,"O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccccc2)o1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=C],4.0181,0.733865471289,1.92098235150133 +243683,"CO[C@@H](C)C(=O)Nc1cccc(NS(=O)(=O)c2cc(C)ccc2F)c1 +",[C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C],2.90832,0.816311402819,2.47308937496931 +92239,"Cc1ccccc1-n1nc([N+](=O)[O-])c(NCCc2ccc(Cl)cc2)[n+]1[O-] +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N+1][Ring2][Ring1][C][O-1],3.03032,0.306194114033,2.82367458956904 +44152,"CCNC(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)CCCN3C)c(C)c1 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],3.77902,0.756540189565,2.24562390298788 +44535,"COC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O +",[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][#C][=O],0.943,0.658515981262,3.1090826175512 +63671,"O=C(Cn1c(C(=O)c2cccc(F)c2)nc2ccccc21)NCc1ccc(Cl)cc1 +",[O][=C][Branch2][Ring1][P][C][N][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.3762,0.44999991843,2.13597152826592 +49016,"CCOCc1ccc(NC(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)cc1 +",[C][C][O][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1],4.681,0.570577923192,2.24893281586699 +57151,"Cc1cc(F)ccc1-n1cc([O-])c(C(=O)NCc2ccccc2)n1 +",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=C][Branch1][C][O-1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S],2.32342,0.801618510951,2.46272737412577 +125129,"O=C([C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1)N1CCCC1 +",[O][=C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][#Branch2][S][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],3.9211,0.571389119183,2.79262201748531 +30876,"Cc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],2.95792,0.92196860278,2.46157223854574 +223130,"Cc1cc(C(=O)N(C)c2ccc(C(C)(C)C)cc2)cc(S(N)(=O)=O)c1C +",[C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2][C],3.52494,0.871685206068,2.24515120892067 +205334,"CC(=O)Nc1ccc(NC(=O)C(=O)NCC2(c3ccccc3)CCC2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],2.8216,0.707434155828,2.07391745981373 +174745,"O=C1CN(Cc2cccc3cccnc23)C[C@H](OCc2ccccn2)CN1C1CCCCC1 +",[O][=C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][N][Ring2][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],4.1921,0.548106971075,3.02244631411968 +43036,"O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCC[NH+]1Cc1ccc(F)cc1 +",[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.888,0.6839365809,4.00928804197394 +132327,"Cc1nc2n(n1)C[C@H](Nc1ncnc3ccccc13)CC2 +",[C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@H1][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C],1.95662,0.781138840073,3.0248839121952 +80150,"Cc1cc(C)n(-c2nc3nonc3nc2Nc2ccccc2F)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][#Branch1],2.69804,0.615784033616,2.6856829712141 +162470,"CC(C)C[C@@H](C[NH+](C)C)NC(=O)N1CCS[C@@H](C(C)C)C1 +",[C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][S][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2],1.3286,0.784175551911,4.57704695114291 +157359,"CCC(=O)N(C[C@@H]1C=c2cccc(C)c2=[NH+]C1=O)c1ccc(OC)cc1 +",[C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C@@H1][C][=C][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=NH1+1][C][Ring1][O][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],0.08392,0.852781095904,3.7852044255042 +20943,"Cc1cc(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)c(C)o1 +",[C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Branch1],2.03484,0.902956831507,2.5648306002052 +150241,"CC(=O)Nc1cc(C(=O)NC[C@](C)(O)c2ccc(F)cc2)ccc1C +",[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][C],2.73002,0.776414824707,2.48542263288786 +242082,"CC(C)Oc1cc(Br)ccc1C(=O)Nc1ccc(-n2cncn2)c(F)c1 +",[C][C][Branch1][C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N],4.2084,0.646342132144,2.27219366227715 +14497,"COC(C)(C)[C@@H](O)CCS(C)(=O)=O +",[C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],0.207,0.721671435592,3.39182455169742 +13194,"Cc1nc(COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cs1 +",[C][C][=N][C][Branch2][Ring2][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][=C][S][Ring2][Ring1][=Branch2],3.99472,0.61394413929,2.10335024815702 +105236,"Fc1cccc([C@@H]2CN(c3cccc(F)n3)CCO2)c1 +",[F][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C@@H1][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][C][O][Ring1][=N][=C][Ring2][Ring1][Ring1],2.9377,0.781433724968,2.75257112095271 +158565,"COc1cc(/C=N/NC(=O)C[N+](C)(C)C)cc(OC)c1OC +",[C][O][C][=C][C][Branch1][P][/C][=N][/N][C][=Branch1][C][=O][C][N+1][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C],0.8687,0.46795413485,2.42734134936407 +117064,"CCc1ccccc1NC(=O)CN[C@H](C(=O)NC(N)=O)c1ccccc1 +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7133,0.610775232358,2.50125247608376 +147838,"Cc1cccc(O[C@H](C)CNC(=O)N(C)Cc2ccncc2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],2.99892,0.882508105441,2.59816355395236 +241853,"O=C(NCc1cccc(F)c1)c1cc(-n2cnnn2)ccc1Br +",[O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][Br],2.4939,0.75882610805,2.16460201073607 +76539,"CC(C)CC1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1 +",[C][C][Branch1][C][C][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][#N][C][C][Ring2][Ring1][=Branch1],2.73298,0.835938711524,3.01440861034278 +131322,"CC(=O)c1cccc(OCC(=O)NCC(C)C)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][#C],2.0402,0.788551906612,1.7206832438883 +94390,"CCCOc1cc(C)ccc1NC(=O)C(=O)NCc1ccc(C)s1 +",[C][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1],3.40864,0.771967799645,2.15458389469036 +104913,"O=c1[nH]c(SCc2ccccn2)nc2c1cnn2Cc1ccccc1 +",[O][=C][NH1][C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8552,0.439535549657,2.36596495759036 +225724,"Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/c1cccnc1 +",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P][/C][=N][/C][=C][C][=C][N][=C][Ring1][=Branch1],4.31662,0.634327874313,2.46853478416896 +215273,"CCN(C(=O)/C=C/c1ccc(F)cc1)[C@H](C)c1cccc(OC)c1 +",[C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],4.4572,0.701618517936,2.55598202875553 +130034,"Cc1sc2nc(CN3CCOCC3)nc(NCc3cccnc3)c2c1C +",[C][C][S][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C],3.14744,0.735191826854,2.43218434776326 +224226,"O=C(COc1ccccc1)N1CCc2cc(F)ccc2C1 +",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O],2.7894,0.862310852505,1.81653264943595 +161609,"CNC(=O)c1ccc(NC(=O)c2n[nH]c(C3CC3)n2)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][P],1.294,0.796768321071,2.27765066084938 +100889,"Cc1ccc(C2=NN=C(C(=O)N/N=C/c3ccccc3Cl)C2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][P][S][Ring2][Ring1][=Branch1],3.40902,0.656489710815,2.82786215059621 +205294,"Cc1cc(NC(=O)N[C@@H](C)CCc2ccc(O)cc2)ccc1-n1cnnn1 +",[C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][N][C][=N][N][=N][Ring1][Branch1],2.81912,0.617947832504,2.72062543635378 +116049,"Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cncc2ccccc12 +",[C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.19902,0.782395719742,2.03626541018979 +62064,"CC[NH+]1CCN([C@H](C)CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring2][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][N][=Ring1][=N][C][C][Ring2][Ring1][=Branch2],1.29714,0.812612046458,3.80538044976143 +99820,"O=S(=O)(c1ccc(F)cc1F)N1CCCCCC1 +",[O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][C][C][C][C][Ring1][#Branch1],2.5295,0.830096281455,1.83157850291499 +152164,"CCc1ccc([C@@H](C)NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],2.0978,0.897558256921,2.38404064609099 +204658,"COc1cc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)cc(OC)c1 +",[C][O][C][=C][C][Branch2][Ring1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][S][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2],3.3533,0.780544913913,2.44380813637864 +154511,"Cc1noc(C)c1CC(=O)N1CCc2nc(NC(=O)c3ccccn3)sc2C1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][=C][C][Ring2][Ring1][C],2.52264,0.724818943674,2.55561023697036 +243509,"O=C(Cc1c(F)cccc1F)N[C@@H]1CCc2ccccc21 +",[O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.311,0.905389678192,2.43166592212076 +110108,"CN1c2ccccc2-c2nc3ccccc3n2[C@@H]1c1cccs1 +",[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@@H1][Ring1][P][C][=C][C][=C][S][Ring1][Branch1],4.7615,0.482185760722,2.84390506108776 +216457,"CC(C)N(C[C@H]1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1)C(=O)OC(C)(C)C +",[C][C][Branch1][C][C][N][Branch2][Ring2][Ring1][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],4.6774,0.53697570291,3.03926173418348 +193219,"Cc1ccc(C(=O)CCC(=O)NCc2nc3ccccc3[nH]2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1],3.15062,0.675466180476,1.94072377388968 +184544,"CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N=C2[O-])cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch2][=C][\C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][C][=Branch1][C][=O][N][=C][Ring2][Ring1][#Branch1][O-1][C][=C][Ring2][Ring1][=C],3.30504,0.436751312656,2.73203502533123 +107028,"C[C@@H](CO)NC(=O)NCc1nccn1Cc1ccccc1 +",[C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.1114,0.754510543674,2.5374597682746 +197920,"Cc1cc(C)n(CCN2CCN(C(=O)c3ccc(Br)cc3)CC2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#C][N][=Ring2][Ring1][#Branch1],2.72044,0.801200059667,2.04107330172758 +146006,"CC(C)N(C[C@H](C)O)C(=O)Nc1cnn(-c2cccc(C(F)(F)F)c2)c1 +",[C][C][Branch1][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Ring1][#C],3.5142,0.826791854687,2.99666574719621 +234597,"Cc1ccc(C)n1-c1sccc1C(=O)NCCc1ccccn1 +",[C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],3.52314,0.761951352569,2.46600550723957 +93541,"CCN1C(=O)C[C@@H](n2nc(-c3cccc(F)c3)n(-c3ccc(Cl)cc3)c2=S)C1=O +",[C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring2][Ring2][N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=S][C][Ring2][Ring1][#Branch2][=O],4.18269,0.441839874617,3.04831158218417 +192036,"CC[NH+](CC)c1ccc(NC(=O)c2ccc(C(N)=O)cn2)cc1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C],0.989,0.753274563767,3.14991837874306 +243508,"COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2cc(OC(=O)c3ccco3)ccc21 +",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][=C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][Branch1],4.48808,0.425769206884,3.01895067831818 +99040,"CN(Cc1ccsc1)C(=O)Cn1cnc([N+](=O)[O-])n1 +",[C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring1][Branch2],0.9064,0.608377316783,2.69585852262466 +25113,"Cc1ccc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)[O-])C2)[nH+]c1 +",[C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Ring1][P][NH1+1][=C][Ring2][Ring1][#Branch1],-0.13368,0.774098583403,4.53679668176239 +170294,"C[C@@H]1CN(CC2CC[NH+](Cc3cc(C#N)cs3)CC2)C[C@@H](C)O1 +",[C][C@@H1][C][N][Branch2][Ring1][Branch2][C][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][C][C][Ring1][=C][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch1],1.52388,0.916241887474,4.61760346831994 +173038,"Cc1cccn2cc(C(=O)Nc3ccc([C@H](O)Cn4cncn4)cc3)nc12 +",[C][C][=C][C][=C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C@H1][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],2.22012,0.568816505376,2.93785921027217 +69391,"CCN1CCN(C(=O)c2cc(C(C)C)n[nH]2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O +",[C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][=C][=O],3.7583,0.608030969732,3.19792464004906 +189137,"C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(N)=O +",[C][C@H1][Branch2][Ring1][#Branch2][S][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=C][C][Branch1][C][N][=O],0.832,0.825357054724,2.70332152365345 +233391,"C[C@@H]1CCCC[C@H]1OC/C([O-])=N/S(=O)(=O)Cc1ccccc1C#N +",[C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],1.74218,0.579115001326,3.83255224508292 +86106,"C[C@@H]1CC(C(=O)Nc2ccc3c(c2)C[NH+](C)C3)C[C@@H](C)O1 +",[C][C@@H1][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring2],1.357,0.87245435849,4.38183281311834 +19235,"CCN(C(=O)C[NH2+][C@](C)(CO)C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 +",[C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][NH2+1][C@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],-0.0833,0.683488599167,4.1999258699655 +219005,"O=C(CSc1ccccc1)Nc1c(Br)cc(Br)cc1[N+](=O)[O-] +",[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1],4.8506,0.387554121495,2.1841062071237 +239849,"Cc1nc(C2CC[NH+](Cc3cc[nH]c3)CC2)n[nH]1 +",[C][C][=N][C][Branch2][Ring1][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][NH1][C][=Ring1][Branch1][C][C][Ring1][N][=N][NH1][Ring1][P],0.40372,0.749945478033,4.36438697896724 +239630,"C[C@@]1(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1(Cl)Cl +",[C][C@@][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][C][C][Ring2][Ring1][Ring1][Branch1][C][Cl][Cl],3.27728,0.648040459496,2.89834260847747 +199073,"CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C@][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O],2.16992,0.80329311447,4.48150589577541 +148799,"O=C(C[C@@H](O)c1cccc(F)c1)NCCc1cccc([N+](=O)[O-])c1 +",[O][=C][Branch1][P][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],2.5163,0.600911628894,2.51994896331351 +1974,"O=C(COc1ccc(I)cc1)NC[C@@H]1COc2ccccc2O1 +",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],2.6262,0.746735161237,2.53471701151662 +6140,"Fc1cc(F)c(N[C@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)cc1F +",[F][C][=C][C][Branch1][C][F][=C][Branch1][P][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][F],2.8004,0.820445951683,4.35637591611704 +68120,"Cc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)N[C@@H](C)c1ccccc1 +",[C][C][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.44392,0.412749527781,2.74438694178392 +223427,"S=C(Nc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +",[S][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C],4.1393,0.663996731158,2.07528004125979 +21605,"COc1c(Br)cc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1 +",[C][O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C@H1][C][C][C][O][Ring1][Branch1],4.9657,0.622936997287,3.31637377306824 +181052,"C[C@H](c1nc(N)nc(N(C)C)n1)N(C)C[C@@H]1CCN(Cc2ccccc2)C1 +",[C][C@H1][Branch2][Ring1][Ring1][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2][N][Branch1][C][C][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],2.0347,0.804095114288,3.21578636310978 +199390,"[NH3+][C@H](c1ccc(Br)o1)c1cc2ccccc2s1 +",[NH3+1][C@H1][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],3.5881,0.752835138968,3.51182993533448 +64807,"Cn1cc(C[NH2+]Cc2ccccc2C[NH+]2CCCCC2)c(C(C)(C)C)n1 +",[C][N][C][=C][Branch2][Ring1][Branch1][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch2],1.55,0.817338072484,4.35170329403747 +31017,"COC(=O)c1ccc2nc(Cl)cc(Cl)c2c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Ring1][Branch2][=C][Ring1][N],3.3282,0.569403273864,2.01719043339029 +127493,"O=C(Cn1ccc(=O)c2cccc(F)c21)Nc1ccccc1F +",[O][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.9184,0.800969822028,2.09376202149454 +112454,"CC(C)c1cc(NC(=O)c2ccccc2SC[C@H]2CCCO2)[nH]n1 +",[C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C@H1][C][C][C][O][Ring1][Branch1][NH1][N][=Ring2][Ring1][Branch1],4.0565,0.746665065356,3.10294323276891 +162908,"O=C1N(CCc2ccccc2)C[C@H]2C[C@@H](c3cnc(-c4ccccc4)s3)[NH+]3CCC[C@]123 +",[O][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C@@H1][Branch2][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][NH1+1][C][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][Ring1][Ring1][Branch1],3.3735,0.661021206534,4.94839952300039 +201063,"O=C(c1ncn(-c2ccccc2)n1)N(CCO)Cc1ccc(Cl)c(Cl)c1 +",[O][=C][Branch2][Ring1][C][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],3.2088,0.690090848041,2.35380620464038 +139888,"Cc1cc(C)cc(O[C@H]2CC[C@]([NH2+]C3CC3)(C(N)=O)C2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][O][C@H1][C][C][C@][Branch1][#Branch1][NH2+1][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][N][=C][Ring2][Ring1][Ring2],1.18464,0.865087841035,4.23564095455329 +141307,"Cc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(C)c(C)s3)c2=O)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][N][Branch1][=C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch2][C],3.3454,0.725383741715,2.52009687841274 +247085,"CC(C)c1ocnc1CSCC(=O)Nc1ccc(F)cc1F +",[C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.9481,0.843418733678,2.62084113776683 +134271,"CCOc1ccc([C@@H]2C(C#N)=C(N)S[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][S][C@@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Ring1][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],3.82118,0.704704338768,3.4312834712802 +73193,"CC(C)N1CC[NH+](CCC(C)(C)C)CC1 +",[C][C][Branch1][C][C][N][C][C][NH1+1][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N],1.0315,0.745877169658,4.1932135034193 +188691,"CNC(=O)CC1CCN(C(=O)NCCOc2ccc(C)cc2)CC1 +",[C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],1.93152,0.786188908613,2.05567081303979 +114166,"Cc1cccc(C)c1NC(=O)C[S@](=O)Cc1ccccc1Cl +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.84424,0.873431410404,2.60396993378077 +77768,"O=[N+]([O-])c1ccc(OCc2cc(Cl)ccn2)cc1F +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][=C][Ring1][#C][F],3.3613,0.624858411961,2.19724807269723 +43103,"COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][N][Ring1][=N][C],2.0705,0.885655474488,2.04655541200082 +87697,"CN1CCCc2cc([C@@H](CNC(=O)COc3ccccc3)N3CCOCC3)ccc21 +",[C][N][C][C][C][C][=C][C][Branch2][Ring1][N][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=N],2.6375,0.759462829252,2.71434143932188 +27197,"CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C +",[C][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],4.5153,0.690829536869,4.07940763957806 +113572,"Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.68322,0.68751423265,2.56472841587474 +24293,"O=C(Nc1ccccc1)c1cc(Br)cn(Cc2cccc(C(F)(F)F)c2)c1=O +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][C][=O],4.9302,0.585818947046,2.09062470442598 +49185,"Cc1c(Cl)cccc1NC(=O)c1ncccc1OCC(F)(F)F +",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F],4.23682,0.866062840317,2.15988482791889 +239192,"COCCOc1ccc(NC(=O)c2c[nH]nc2-c2ccccc2F)cn1 +",[C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring2][Ring1][Branch1],2.8883,0.63048559018,2.54458025869443 +176597,"Cn1cc(CCC(=O)Nc2cc(Br)cc(Cl)c2O)cn1 +",[C][N][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][=N][Ring2][Ring1][Ring1],3.1129,0.814682636302,2.33352222895787 +180570,"Cc1[nH]c2ccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc2c1C +",[C][C][NH1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C],3.62294,0.552900102703,1.99927344692917 +183092,"C#CCCN1CCN(S(=O)(=O)c2ccc(F)cc2Br)CC1 +",[C][#C][C][C][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C][C][Ring1][P],1.9178,0.75999107806,2.35139587507408 +155388,"Cc1ccc(N2C(=O)N=C([O-])/C(=C\c3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][N][=C][Branch1][C][O-1][/C][=Branch2][Ring1][Branch2][=C][\C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N],2.27822,0.447371146162,2.9351274336926 +245218,"COc1ccc(-c2noc(C3CCC3)n2)c(OC)c1OC +",[C][O][C][=C][C][=C][Branch1][S][C][=N][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],3.0299,0.833595147237,2.21641780556906 +133886,"CC(C)c1nn(C)c(Cl)c1[C@@H](O)c1occc1Br +",[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][O][C][=C][C][=Ring1][Branch1][Br],3.6341,0.908541980128,3.58737522768051 +56840,"N#Cc1c[nH]c(=O)c(Cl)c1 +",[N][#C][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][Branch2],0.89998,0.612914185398,2.65159244359859 +199609,"O=C1[C@@H]([NH+]2CCCSCC2)CCN1c1ccccc1F +",[O][=C][C@@H1][Branch1][#Branch2][NH1+1][C][C][C][S][C][C][Ring1][#Branch1][C][C][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],0.9528,0.891494672835,4.43237440272211 +62456,"CCCN(CC(=O)OC)C(=O)c1ccc(I)cc1 +",[C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],2.3164,0.598350656057,2.01389674467323 +31852,"COc1ccc(NC(=O)Cc2nc(Cc3ccccc3)n[nH]2)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][N][C][=C][Ring2][Ring1][=Branch1][Cl],3.2387,0.698929416543,2.15142046694587 +208590,"Cc1ccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3cccc(F)c3)c3cc(F)ccc32)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=C][C][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][=Branch1][S][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C],4.86202,0.547348741504,3.3581847904054 +22521,"Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccccc3N3CCCC3=O)c2n1 +",[C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][=N],4.99432,0.576662824909,2.37254950785131 +54881,"COc1ccccc1[C@@H](O)[C@H]1CCOC2(CCOCC2)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O],2.7044,0.926081226145,3.7938479999041 +206486,"C[NH+](Cc1nc(-c2cccs2)no1)Cc1n[nH]c2c1CCCCC2 +",[C][NH1+1][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1],2.005,0.698166681534,3.96292092366344 +36762,"Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C1)OCC(=O)N2 +",[C][C][=C][C][=C][Branch2][Ring2][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][Ring2][Ring1][#C],1.77172,0.663732329162,3.04294030925831 +205485,"CC[NH2+]Cc1cc(CN2CC[NH+]3CCC[C@@H]3C2)c(C)o1 +",[C][C][NH2+1][C][C][=C][C][Branch1][#C][C][N][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][=C][Branch1][C][C][O][Ring1][S],-0.46578,0.794540286451,5.52614416399532 +84720,"CC(C)Cc1noc(Cn2cncc(Br)c2=O)n1 +",[C][C][Branch1][C][C][C][C][=N][O][C][Branch1][=C][C][N][C][=N][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][=N][Ring1][=C],1.6356,0.864909949253,2.64386311829961 +81836,"Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],0.10652,0.859514228994,2.56688535826184 +182154,"CCOC(=O)N1CCN([C@H](c2ccc(CC)cc2)c2sc3nc(CC)nn3c2O)CC1 +",[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][S][C][=N][C][Branch1][Ring1][C][C][=N][N][Ring1][#Branch1][C][=Ring1][#Branch2][O][C][C][Ring2][Ring1][#Branch2],3.4847,0.614136406319,3.04496376752875 +131914,"C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)[C@H](C)CO1 +",[C][C@@H1][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@H1][Branch1][C][C][C][O][Ring2][Ring1][Ring1],-0.152,0.798819418248,3.40331958397764 +15982,"CCn1c(COc2cccc3cccnc23)nnc1SCC(N)=O +",[C][C][N][C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][N][=C][Ring1][P][S][C][C][Branch1][C][N][=O],2.0026,0.66263317803,2.25891842271912 +43417,"C[C@@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccc(Cl)s1 +",[C][C@@H1][Branch2][Ring1][C][NH2+1][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.4129,0.853405926826,3.94218548489253 +157027,"Cc1cc(OC[C@@H]2CN(C(=O)Cc3c(F)ccc(C)c3F)CCO2)ccc1Cl +",[C][C][=C][C][Branch2][Ring2][Ring1][O][C][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][F][C][C][O][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][#Branch2][Cl],4.08394,0.718669403251,2.87669818954652 +14682,"CCCO[C@@H]1CCC[NH+](Cc2c(C)nn(Cc3ccccc3)c2C)CC1 +",[C][C][C][O][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][C][C][Ring2][Ring1][=Branch1],2.91224,0.820026324136,3.97778076522935 +193350,"COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2ccc(F)cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],3.6248,0.64593925043,1.93986233769651 +172307,"CCCCc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2O)cc1 +",[C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Branch1],2.8236,0.426374113966,2.03777171288304 +95887,"CCC1(CC)[C@@H](NS(C)(=O)=O)[C@@H](C)[C@@H]1OC +",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C@@H1][Branch1][C][C][C@@H1][Ring1][N][O][C],1.3753,0.809079015192,4.2292806959863 +242237,"O=C1CCC(=O)N1CC(=O)N(CC(F)(F)F)C1CCOCC1 +",[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][O][C][C][Ring1][=Branch1],0.7053,0.727409305355,2.66164412641753 +160990,"CCN(Cc1ccccc1)C1(C[NH3+])CCCC1 +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][NH3+1][C][C][C][C][Ring1][#Branch1],2.0632,0.832676355922,2.8507532380415 +22193,"CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CC[NH+](CCC(N)=O)C2 +",[C][C][Branch1][C][C][C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][C][NH1+1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][Ring1][O],0.0279,0.656583760233,3.99757597450315 +194182,"Cc1nn(C)c(C)c1[C@H]1CCC[NH+]1Cc1nc2ccccc2n1C +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],1.84364,0.803862505468,4.23887218835299 +245003,"COc1cccc(-c2cc(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)no2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=Ring1][=N][=N][O][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O],4.15572,0.515651466254,2.20947041602672 +160694,"O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccc(F)cc2)cs1 +",[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N],4.2695,0.74446237078,1.78469921353327 +89770,"Clc1nccc(N2CC[C@H](N3CCOCC3)C2)n1 +",[Cl][C][=N][C][=C][C][Branch2][Ring1][C][N][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][=N][Ring1][P],1.0409,0.760323440434,2.88917568123638 +181234,"C[C@@H]1CC[C@@H]([NH+]2CCN(C3CCCCC3)CC2)C1 +",[C][C@@H1][C][C][C@@H1][Branch2][Ring1][Ring1][NH1+1][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Ring1][P],1.7082,0.79111649677,4.45654819377502 +62596,"CC[C@H](C)NC(=O)c1cccc(CNC(=O)C(=O)Nc2ccc(F)cc2)c1 +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][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][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],2.6089,0.68037587472,2.31691210968046 +46339,"CC(C)(CNC(=O)Nc1cnn(-c2ccccc2F)c1)N1CCOCC1 +",[C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][N][C][C][O][C][C][Ring1][=Branch1],2.2437,0.858891069527,2.4976752275094 +35120,"O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S +",[O][=C][Branch1][C][O-1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Branch2][=C][/C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C][S][C][Ring2][Ring1][Branch1][=S],4.2487,0.301051144535,3.25524374308118 +73509,"O=C([O-])c1cc(OCc2ccc(F)cc2)cs1 +",[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][=C],1.8297,0.838191395115,2.51144446645594 +79183,"CN(C)c1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2-c2ccccc2)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],4.0829,0.585324403165,2.2171332975896 +74039,"O=C(Nc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1 +",[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P],4.1594,0.640457103002,2.49871467074163 +149044,"COc1ccc(-n2nnnc2SC[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][N][N][=N][N][=C][Ring1][Branch1][S][C][C@H1][C][=C][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=NH1+1][C][Ring1][O][=O][C][=C][Ring2][Ring1][=Branch2],-0.59128,0.620669699254,3.79817045287572 +54823,"Cc1nonc1C[C@@]1(C(=O)[O-])CCOc2ccccc21 +",[C][C][=N][O][N][=C][Ring1][Branch1][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],0.39092,0.821006405552,3.69740267197881 +42920,"O=C(CCCc1ccccc1)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1 +",[O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch2][Ring1][Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][O][Ring1][P],3.5515,0.650552172249,2.67334192909217 +36448,"O=C(C1=C([O-])C(=O)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1 +",[O][=C][Branch2][Ring2][Branch2][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1],2.7686,0.352855370575,3.03832063306931 +28348,"C[NH2+][C@H](CSC[C@@H](O)CO)C12CC3CC(CC(C3)C1)C2 +",[C][NH2+1][C@H1][Branch1][#Branch2][C][S][C][C@@H1][Branch1][C][O][C][O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],0.851,0.663522458248,5.48482919861833 +204068,"COc1ccc([C@@H](O)[C@@H](C)NC(=O)CCn2ccccc2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=Branch1],1.4853,0.81369215567,2.84604684898647 +28150,"C[C@@](O)(CNC(=O)NCc1ccc(-n2cncn2)cc1)c1ccsc1 +",[C][C@@][Branch1][C][O][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][S][C][=Ring1][Branch1],2.0357,0.632389588361,3.04446007632677 +13292,"COCC[NH2+]Cc1cn(C)nc1-c1ccc(C)c(F)c1 +",[C][O][C][C][NH2+1][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2],1.24442,0.817681604262,3.29842980638045 +183419,"COc1ccc(-n2ccnc2C[NH+]2Cc3[nH]cnc3C[C@H]2C(=O)[O-])cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=C][N][=C][Ring1][Branch1][C][NH1+1][C][C][NH1][C][=N][C][=Ring1][Branch1][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch2],-1.1363,0.636365483536,4.4968989190755 +203145,"CCC[NH+]1CCC(NC(=O)N[C@H]2CCCC[C@@H]2O)CC1 +",[C][C][C][NH1+1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][Ring1][P],0.0464,0.605550387023,4.42015979990206 +236888,"O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O +",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],3.0129,0.834867569063,1.81120424105717 +51582,"CC[NH+](CC)CCNc1cc(OC)cc2nccnc12 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][C][=C][N][=C][Ring1][N][Ring1][=Branch1],0.975,0.801960350251,3.49618624073557 +124162,"CCN(Cc1ccccn1)C(=O)c1cc(C)nc2ccc(OC)cc12 +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2],3.60912,0.696485524186,2.12797257962193 +107147,"C=CCNC(=O)CN1CCN(Cc2cccc(Cl)c2Cl)CC1 +",[C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C],2.4132,0.806917255822,2.11401095023887 +247504,"N#Cc1nc(-c2ccco2)oc1N1CC[NH+](CCOc2c(Cl)cccc2Cl)CC1 +",[N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][NH1+1][Branch1][S][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P],2.89698,0.637735774172,3.67579788855419 +5330,"C[n+]1noc([O-])c1SCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F +",[C][N+1][=N][O][C][Branch1][C][O-1][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][=N][F],1.8787,0.365991213943,3.54517677453153 +143497,"CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)NC1=S +",[C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][S][=C][\C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][N][C][Ring2][Ring1][#Branch2][=S],2.7902,0.535533899135,2.22811689150246 +3746,"O=C(NCc1ccccc1)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)[C@@H]1C=C(c2ccccc2O)N=N1 +",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][C][C][C@@H1][Ring1][=Branch1][S][C@@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=N][Ring1][N],4.3122,0.55630825921,4.26605156992607 +116766,"O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@@H]1CCCc2ccccc21 +",[O][=C][Branch2][Ring1][P][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][N][=N][Ring2][Ring1][C][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.1899,0.628119505217,3.57743265634888 +72902,"CC(=O)N(Cc1ccccc1)[C@H](C(N)=O)C(C)C +",[C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C],1.545,0.866780067979,2.56138388152666 +115685,"CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Branch1],2.7187,0.810052072112,1.81470675457129 +2588,"Cc1ccccc1C[NH+](C)CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][\C][C][C][N][Ring1][Branch1][=C][Ring1][#C],1.11902,0.640156905083,3.92339369600531 +13158,"CCC[NH2+][C@@H]1CCC[C@H]([NH+](C)CC(C)(C)C)C1 +",[C][C][C][NH2+1][C@@H1][C][C][C][C@H1][Branch1][=C][NH1+1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N],0.8318,0.723992397286,5.91181419525118 +69454,"COc1ccc(Br)c(C[NH+]2CC[C@@]3(CCOC3)C2)c1 +",[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][P][C][NH1+1][C][C][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][P],1.653,0.920027895427,4.91309277272705 +199760,"CN(CCOc1ccccc1)C(=O)Nc1cccnc1-n1cncn1 +",[C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1],2.205,0.74676118831,2.26433975040214 +126319,"O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)Nc2nccs2)cc1 +",[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C],4.7298,0.497001369648,1.91865651276773 +9732,"O=Cc1cc(F)c(OCC(=O)N2CCCCCC2)c(F)c1 +",[O][=C][C][=C][C][Branch1][C][F][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring1],2.5587,0.80077881594,2.2284944678898 +85701,"C[C@H]1CCN(C)C(=O)C1(C)C +",[C][C@H1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C],1.5108,0.523963500395,3.31611274787593 +12824,"CCCn1nc(C(=O)NCC2CCCCC2)c2ccccc2c1=O +",[C][C][C][N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O],3.1166,0.905597210512,2.07773648291978 +156504,"Cc1oc(C(=O)NCC2(O)CCCCCC2)cc1S(=O)(=O)N(C)C +",[C][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][=C][C][=Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],1.65342,0.786331923287,2.57250049629771 +195387,"Cc1cc2cc(C(=O)NC[C@@H](c3ccc(F)cc3)[NH+](C)C)ccc2o1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2],2.49592,0.748178434967,3.40027606533776 +203953,"C[C@@H]1CN(C(=O)c2ccccc2)c2ccccc2N(CC(=O)N2CCOCC2)C1=O +",[C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][N][=O],2.1749,0.784570024535,2.73134132548224 +10407,"Cc1ccc(C(N)=O)cc1NC(=O)NC1[C@@H](C)CCC[C@@H]1C +",[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C],3.04012,0.79252317657,2.94605047910629 +175542,"Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cccc(C)n3)c2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][Ring1][P][=C][Ring2][Ring1][O],4.27244,0.598049866778,1.93292966004728 +9212,"O=C(Oc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN1C(=O)c1ccco1 +",[O][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1],3.7966,0.602693647814,2.6138501811713 +2613,"O=S(=O)(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch2][N][C][C][#C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.2052,0.623792157761,2.3506910279252 +141704,"O=c1[nH]c([O-])nc(C=Cc2c[nH]c3ccccc23)c1[N+](=O)[O-] +",[O][=C][NH1][C][Branch1][C][O-1][=N][C][Branch1][S][C][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],1.4034,0.563373926105,3.15336578894854 +130940,"C[C@H]1CCN(C(=O)Nc2ncnn2C)CC[NH+]1Cc1ccccc1 +",[C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=N][N][Ring1][Branch1][C][C][C][NH1+1][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5263,0.880054958105,4.2330762804246 +111401,"COc1ccc(OC)c(C[NH+]2CCN(Cc3noc(C4CC4)n3)CC2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][C][NH1+1][C][C][N][Branch1][S][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2],0.8649,0.803572512746,3.41499564330981 +168706,"Cc1c([C@H](C)[NH2+][C@@H](C)C(=O)N2CCOCC2)oc2ccccc12 +",[C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],1.61292,0.940023185026,3.7658061256626 +134233,"CC[C@@](C)([NH3+])CN(C)Cc1ccoc1 +",[C][C][C@@][Branch1][C][C][Branch1][C][NH3+1][C][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1],1.122,0.778444879514,3.9377820371783 +28096,"C[C@H](NC(=O)C[C@H]1C=CCC1)c1c(F)cccc1Cl +",[C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],4.0126,0.800652567832,3.16470304657612 +234385,"COc1ccc(-c2noc(Cn3nc(C)c4ccccc4c3=O)n2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][N][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][O][C],2.82042,0.523600714595,2.17201119850882 +94405,"CC(C)C[C@@H](OC(=O)c1cnns1)c1ccccn1 +",[C][C][Branch1][C][C][C][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],2.8773,0.780036813082,3.25538534777721 +120818,"C[NH+](C)C1CCN(C(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)CC1 +",[C][NH1+1][Branch1][C][C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Branch2],2.4505,0.781506996943,2.74117636669632 +93941,"S=C(Nc1cccc(Cl)c1)N(Cc1ccc(Cl)cc1)Cc1ccco1 +",[S][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][=C][O][Ring1][Branch1],5.9856,0.536089738689,2.04654162079203 +100977,"CCCn1c(C)nnc1S[C@H](C)C(=O)N[C@H](C)c1ccc(F)cc1 +",[C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.49362,0.75933159951,2.86715593989556 +78667,"Cc1cccc(NC(=O)C(=O)NCCC[NH+]2CCCCC2)c1Cl +",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][Cl],1.16202,0.56412291235,3.45554403332886 +37530,"COc1cccc(/N=C(\Nc2cccc(OC)c2)C2=C([O-])c3ccccc3C(=O)C2=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][/N][=C][Branch1][=C][\N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O][=C][Ring2][Ring1][=C],3.3829,0.373264806407,2.80017323859205 +212801,"O=Cc1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1 +",[O][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1],2.5728,0.677386756235,1.9336376095123 +104052,"O=C(NCC1CCN(c2nsc3ccccc23)CC1)c1cc([N+](=O)[O-])ccc1Cl +",[O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],4.5043,0.454314140558,2.39247808185487 +2570,"CCc1cccc2c(/C=N/n3c(C)nnc3C)c[nH]c12 +",[C][C][C][=C][C][=C][C][C][Branch1][=C][/C][=N][/N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],2.82084,0.736767281628,2.76367126097848 +226900,"C[C@@H](NC(=O)CC1=c2ccccc2=[NH+]C1)C(=O)NCc1ccccc1 +",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.2377,0.651673704627,3.41348315324985 +141693,"CCc1cccc(NC(=O)[C@H](C)n2c3ccccc3c3nc(=O)cc(C)n32)c1 +",[C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Ring1][Branch2][Ring1][#C][=C][Ring2][Ring1][#Branch2],3.71972,0.575154934752,3.05041090769497 +199770,"CCc1ccc(C2=CCN(C(=O)C3CCN(C(=O)C(C)(C)C)CC3)CC2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],4.1494,0.757531963822,2.36064068075734 +123542,"CC[C@H]1CCC[C@H](O[C@@H]2CC[C@]([NH2+]C(C)C)(C(=O)[O-])C2)C1 +",[C][C][C@H1][C][C][C][C@H1][Branch2][Ring1][Branch2][O][C@@H1][C][C][C@][Branch1][#Branch1][NH2+1][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N][C][Ring2][Ring1][Ring1],0.9848,0.806062017223,4.89202569540141 +173320,"C[C@H]1COC2(CC[NH+](Cc3c[nH]nc3-c3cccc(Cl)c3)CC2)O1 +",[C][C@H1][C][O][C][Branch2][Ring1][#C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1],2.0404,0.89635698215,4.93753433044412 +219758,"O=C(c1cc(C2CC[NH+](Cc3ccc(Cl)cc3)CC2)no1)N1CCC[C@H](O)C1 +",[O][=C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=N][O][Ring2][Ring1][Ring1][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1],1.8874,0.821009378044,3.95466275233416 +141296,"O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCSCC1 +",[O][=C][Branch2][Ring2][Ring1][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][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][S][N][C][C][S][C][C][Ring1][=Branch1],3.3254,0.842492902367,4.07304706876365 +230212,"CN[C@]1(C(=O)OC)CCC[C@H]1CC[NH+]1CCCCCCC1 +",[C][N][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C@H1][Ring1][=Branch2][C][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2],1.1568,0.757880283002,4.76033458850555 +233900,"CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)N(C)C)[C@@H]2NC(=S)N1c1ccc(Cl)cc1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@][Branch1][C][C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Ring1][N][N][C][=Branch1][C][=S][N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.9875,0.692935828818,4.37345863106549 +37501,"Cc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1],4.98766,0.707109044531,1.77326616350638 +148495,"O=C(c1c(F)cccc1F)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1 +",[O][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch2][Ring2][Ring2][C][N][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2],4.0507,0.392559921147,2.64912804880331 +122512,"CCCCOCCNC(=O)[C@@H]1CCO[C@H]1C +",[C][C][C][C][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Ring1][Branch1][C],1.3443,0.677573996997,3.18678098188325 +113475,"CCN(C(=O)CCCn1cc[nH+]c1C)[C@@H](C)c1ccc(C#N)cc1 +",[C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],2.8722,0.779495610478,3.71680016882442 +49349,"CCCc1cc(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)n(C)n1 +",[C][C][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1],2.8548,0.831180634011,2.82325249714125 +100694,"S=C(NCc1cccs1)NC1CCC(c2ccccc2)CC1 +",[S][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],4.4386,0.77570727335,2.10865661162463 +209187,"CC1CC(NC(=O)CSCc2cccc(Cl)c2)C1 +",[C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][P],3.4879,0.876335869146,2.08232127214576 +224816,"Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],0.89222,0.72006237498,2.95455377248891 +102838,"COc1ccc(CC(=O)N[C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][O],4.23404,0.681784145401,2.7405635438771 +102844,"CN(c1cc(C(N)=O)ccn1)C1CCOCC1 +",[C][N][Branch1][S][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=N][Ring1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1],0.7957,0.854597454915,2.43527619722517 +147642,"CC(C)(C)[C@H]1[C@H]2[NH+]=c3ccccc3=C2CCN1C(=O)c1nc2ncccn2n1 +",[C][C][Branch1][C][C][Branch1][C][C][C@H1][C@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2],-0.6818,0.63801798618,4.4654171665822 +147170,"C=CCNC(=O)C(=O)NC[C@H](c1cccn1C)[NH+]1CCc2ccccc2C1 +",[C][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],0.1258,0.514978891419,4.28348626058073 +60652,"Cn1cc(C[NH2+]CCCN2CC[NH+](C)CC2)c(-c2ccccc2)n1 +",[C][N][C][=C][Branch1][P][C][NH2+1][C][C][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],-0.6291,0.692686983272,4.08292796882518 +132206,"Cc1cc(N)n(Cc2ccccn2)[nH+]1 +",[C][C][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1+1][=Ring1][=N],0.63612,0.76691586748,3.61224020107675 +130116,"C[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCCCC1)C[C@@H](C)O +",[C][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N][C][C@@H1][Branch1][C][C][O],4.0651,0.791603766214,3.10867328912413 +113224,"CS(=O)(=O)N1CCC([NH2+]Cc2cc(F)c([O-])c(F)c2)CC1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][NH2+1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][O-1][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][Ring1][P],-0.4742,0.846062798749,3.99604847873176 +205354,"O=C(C[C@H]1COCCN1Cc1ccsc1)N1CCC(F)(F)CC1 +",[O][=C][Branch2][Ring1][C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2],2.5967,0.839417694484,3.22955333340368 +219487,"O=C(CN(CCO)c1ccccc1)N1CCc2[nH]c3ccccc3c2C1 +",[O][=C][Branch1][S][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N],2.5515,0.74274255112,2.31688050160941 +32622,"Cc1cc(C(=O)NNC(=O)c2cnn(C(C)C)c2C)c(C)o1 +",[C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][=C][Branch1][C][C][O][Ring2][Ring1][Branch1],2.05706,0.853219721236,2.49995621246707 +6516,"Cc1nnc2ccc(C(=O)NC[C@@H]3CC(=O)N(Cc4ccccc4)C3)cn12 +",[C][C][=N][N][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][N][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1],1.81622,0.755014455926,2.81617459488756 +79778,"CCO[C@H](CCNC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1)C(C)C +",[C][C][O][C@H1][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][#C][C][Branch1][C][C][C],4.168,0.760148777495,3.31125429254876 +4302,"CCCc1cc(NC(=O)C(=O)NCc2ccccc2Cl)n(C)n1 +",[C][C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][N][=Ring2][Ring1][Ring2],2.2809,0.825139732252,2.27308039797383 +85310,"COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][O][O][C],3.3225,0.568631593927,2.16119531985132 +203056,"C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(CC2=NC(=O)C3=C(c4cccs4)CSC3=N2)CC1 +",[C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][S][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][=Branch1],3.4916,0.713040592347,4.00020258639984 +83982,"COC(=O)COc1ccc(OC)c(N)c1 +",[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][N][=C][Ring1][=Branch2],0.8292,0.599015464044,1.80417777171198 +82326,"Cc1ccc(C(N)=[NH2+])c(N2C[C@@H](C)[C@@H](C)C2)n1 +",[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][Branch1][=C][N][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][S],-0.05338,0.572167512584,3.91319166362631 +101696,"O=C(Nc1ccc(Cl)cn1)c1sccc1OC(F)F +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][S][C][=C][C][=Ring1][Branch1][O][C][Branch1][C][F][F],3.6502,0.91293384006,2.36646636007024 +20671,"Nc1nc(N2CCC[C@H]2[C@@H]2CCC[NH2+]2)ccc1[N+](=O)[O-] +",[N][C][=N][C][Branch1][#C][N][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][NH2+1][Ring1][Branch1][=C][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],0.2666,0.624514438878,4.38786668249316 +9831,"O=C(OCc1nnsc1Cl)c1cccc(N2CCCS2(=O)=O)c1 +",[O][=C][Branch1][O][O][C][C][N][=N][S][C][=Ring1][Branch1][Cl][C][=C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=N],2.0884,0.765318115328,2.69032249486732 +82144,"CC(C)OCC[S@](=O)Cc1ccc(I)cc1 +",[C][C][Branch1][C][C][O][C][C][S@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],2.9649,0.729127046389,3.03339804976419 +249376,"CC(C)C[NH+](C1CC1)[C@H]1CCC(C)(C)[C@@H]1O +",[C][C][Branch1][C][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][O],1.2392,0.749332666273,5.18999197982441 +138391,"CC1CCC(OCCCn2cnc3c(N)ncnc32)CC1 +",[C][C][C][C][C][Branch2][Ring1][Branch1][O][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],2.3939,0.855309841778,2.51573391047 +234789,"Cc1cc(C(=O)N2C[C@H](C)OCC2(C)C)c(C)n1-c1nccs1 +",[C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][P][C][=N][C][=C][S][Ring1][Branch1],3.19014,0.835372637832,3.39768899773935 +38343,"Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccc(F)cc1 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.11582,0.727944571588,2.14763887231451 +102994,"CCc1ccsc1CNC(=O)NNC(=O)COc1ccc(F)cc1 +",[C][C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.359,0.69980542151,2.34941085828866 +211023,"CN1C(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)=N[C@H]2C=CC=C[C@H]21 +",[C][N][C][Branch2][Ring1][P][/C][=N][/N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][=N][C@H1][C][=C][C][=C][C@H1][Ring1][=Branch1][Ring2][Ring1][=C],4.4154,0.481780222094,3.59975637736139 +169111,"COc1ccc(CCNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][#Branch2][O][C],4.44912,0.452658712522,2.30095328139651 +67629,"CCN(C(=O)/C=C/c1ccc(F)cc1)[C@H](C)Cc1ccc(OC)cc1 +",[C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],4.3272,0.672544729113,2.5292798016015 +115812,"COc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cn(C(C)C)cn4)C3)sc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][Ring1][Branch2][C][Ring1][P][S][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],3.1217,0.594116991917,3.06996168168356 +203576,"CC(=O)N[C@@H](CC(=O)NC[C@@H](O)c1ccc(F)cc1)c1ccccc1 +",[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2428,0.722465389635,2.66968945699727 +188553,"CC1(C)C(=O)O[C@H](c2ccc(F)cc2Cl)C2(CCCCC2)C1=O +",[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O],4.6228,0.52938161161,3.60896569503233 +36749,"N#C[C@@H]1CNCCN1CCOc1ccc(F)cc1 +",[N][#C][C@@H1][C][N][C][C][N][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.00188,0.876802724732,2.84978151466275 +25743,"Cc1ccc2c(c1)-c1c(c(C(=O)Nc3ccc(F)cc3F)nn1C)CS2 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][N][Ring1][S][C][C][S][Ring2][Ring1][=Branch1],4.53172,0.688286721391,2.4792733250801 +86205,"Cc1nn2c(C)nnc2c2nn(-c3cccc(Cl)c3)c(C)c12 +",[C][C][=N][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Ring1][=N],3.04186,0.535683996105,2.58380201723638 +106480,"CCN(Cc1ccccn1)C(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],3.512,0.826234431331,3.00799334459751 +102347,"COc1ccc(-n2cc(CN3CCNC(=O)C3)c(-c3cccc(F)c3)n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=C][Branch1][=N][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],2.6188,0.737070469137,2.29834942500454 +179156,"O=C([O-])c1ccc(CN2CCCCC2=O)cc1 +",[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=C],0.5626,0.779529433514,2.31552715876363 +174637,"C#CCNC(=O)N(CC)Cc1cc(Br)ccc1O +",[C][#C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O],2.3194,0.839782094577,2.53408826743618 +185101,"CNC(=O)c1cccc(CNc2ccccc2Cc2ccccc2)c1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],4.2491,0.68063266958,1.77110560920088 +235586,"C[NH+](C/C=C/c1ccco1)CCC(F)(F)F +",[C][NH1+1][Branch1][O][C][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F],1.7599,0.827508095622,4.40267252528867 +235004,"O=C(CCl)Nc1nc(-c2ccc(Cl)cc2)cs1 +",[O][=C][Branch1][Ring1][C][Cl][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N],3.6408,0.852659498231,1.8981204279944 +98339,"CCN[C@]1(C(=O)OC)CC[C@@H](OC)C1 +",[C][C][N][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][O],0.7066,0.692185945827,3.47647438777361 +209835,"COC(=O)ON1C(=O)c2ccccc2N[C@H]1c1ccccc1[N+](=O)[O-] +",[C][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],2.8593,0.514107344993,3.14131342797512 +204428,"CCOC(=O)[C@H]1CCCN(CN2CCCCC2=O)C1 +",[C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][=C],1.2315,0.728258245067,2.69608021957208 +69565,"CCC[C@@H]1CN(C(=O)c2cc(OC)c(OC)cc2C)CCO1 +",[C][C][C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][C][O][Ring2][Ring1][Ring1],2.65332,0.835835161317,2.57153588586148 +177888,"C[C@H]1CC[C@@H](C)N(C(=O)[C@@H]2CCC(=O)N(C)[C@@H]2c2cnn(C)c2)C1 +",[C][C@H1][C][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][#Branch1],1.9766,0.836372010183,3.87581294985388 +179860,"CCc1ccc(C[C@@H](O)c2ccc(OC)c(Br)c2)nc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2][N][=C][Ring2][Ring1][C],3.6912,0.880542120205,2.58668013004706 +91625,"O=C(N[C@@H](c1ccccc1)c1cccc(F)c1)N1CCC2(C1)OCCO2 +",[O][=C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1],3.0735,0.908543174124,3.34283239243598 +103358,"Cc1cc2c(cc1C)O[C@H](C(=O)N1CCc3c(sc(N)c3C#N)C1)C2 +",[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][O][S][C][Branch1][C][N][=C][Ring1][=Branch1][C][#N][C][Ring1][N][C][Ring2][Ring1][=Branch1],2.70722,0.850868241897,3.22720309830479 +226299,"O=C(N1CCc2ccc([N+](=O)[O-])cc21)C1(c2ccc(Cl)cc2)CCOCC1 +",[O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Ring1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N],3.8857,0.573003428884,2.52406921858128 +198087,"CCNC(=O)c1cccc(NC(=S)NC(=O)CC2CCCC2)c1 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][C],2.8296,0.719844420312,2.04938190315135 +7716,"Cc1ccc(C(=O)N(C)CCOc2ccccc2F)cn1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring2][Ring1][Ring2],2.68012,0.845733466613,1.96489186032787 +115501,"CC[C@@H]1C(=O)NCCN1S(=O)(=O)C[C@@H](C)CCl +",[C][C][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Cl],0.4015,0.758649539026,3.67106524222163 +22960,"CC(C)C[NH+]1CC[C@H](N2CCOCC2)C[C@H]1C +",[C][C][Branch1][C][C][C][NH1+1][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C@H1][Ring1][N][C],0.4104,0.787282167112,4.75222176214081 +87182,"NC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1 +",[N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][/C][=Branch1][=N][=N][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][#Branch1],3.4862,0.847136787538,2.84570684910799 +97408,"Cc1sc(C(=O)NCCS(N)(=O)=O)cc1-c1ccc(F)cc1 +",[C][C][S][C][Branch1][S][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.88092,0.874756918879,2.25774258795599 +24029,"CC(C)S(=O)(=O)CC(=O)NC[C@@H](C)c1nc(-c2ccccc2)no1 +",[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],1.7795,0.821498600158,2.89543097980448 +53538,"CN1C[C@@H](NC(=O)CCCOc2cccnc2)CC1=O +",[C][N][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O],0.5875,0.787050624063,2.68435975699906 +64068,"COC(=O)[C@H]1C[NH+](CCCc2ccccc2)C[C@H]1C +",[C][O][C][=Branch1][C][=O][C@H1][C][NH1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=C][C],0.943,0.812589041423,4.21636790587605 +235037,"CCCC(=O)N1CSC[C@H]1C(=O)NCCC[NH+]1C[C@@H](C)C[C@@H](C)C1 +",[C][C][C][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2],0.7551,0.673398354963,4.7804406400741 +206573,"CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cc(OC)c(OC)c(OC)c1)N2 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C][=C][C][C@@H1][Ring1][Branch1][C@@H1][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N][Ring2][Ring1][=Branch1],4.7156,0.525958333979,3.36836976733709 +233658,"Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1cccc2ccccc12 +",[C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.20742,0.618285457847,2.0038090387611 +97026,"O=C(N/N=C/c1cccc(O)c1)[C@H]1C=C(C23CC4CC(CC(C4)C2)C3)N=N1 +",[O][=C][Branch1][#C][N][/N][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@H1][C][=C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=N][Ring1][#C],3.777,0.610408577378,4.80487007089352 +14289,"CC[C@@H]1CN(C(=O)N[C@@H](C)c2noc(Cc3ccccc3)n2)C[C@H](C)O1 +",[C][C][C@@H1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2],2.9303,0.8808487271,3.49854893691568 +125044,"CC(=O)NC(C(=O)OCC(=O)c1ccc(Br)cc1)=C(C)C +",[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][C][C][C],2.605,0.499845373382,2.41941834570689 +134062,"COC(=O)c1ccc(C)c(NC(=O)c2ccc(C[NH+]3CCc4ccccc4C3)cc2)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][P][=C][Ring2][Ring1][O],3.17512,0.620548543353,3.31166399146212 +47992,"CC/C=C(/C)C(=O)N1CSC[C@H]1C(=O)NCCc1ncc(CC)s1 +",[C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1],2.622,0.750384479543,3.47718524345128 +105076,"C[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCC1)C[C@@H](C)O +",[C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][C@@H1][Branch1][C][C][O],3.2849,0.832550695992,3.08289005409259 +17807,"CNS(=O)(=O)c1cc(C(=O)NCCOc2cccc(C)c2)c(C)o1 +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring1],1.61334,0.744433839177,2.33182790888512 +79555,"CCCc1ccc(NC(=O)CONC(=O)C2CCCC2)cc1 +",[C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],2.8156,0.756169888315,2.02971896158236 +68638,"O=C(CCCn1ccnn1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 +",[O][=C][Branch1][O][C][C][C][N][C][=C][N][=N][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P],2.821,0.702085976157,2.58999910188593 +131033,"O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)n2c(nc3ccccc32)N1 +",[O][=C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Ring2][Ring1][#Branch1],3.3208,0.698071796815,2.78957266420704 +214569,"C[C@H](NC(=O)N1CCC[C@@H](O)C1)c1ccc(OC(F)(F)F)cc1 +",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],2.8125,0.888823369154,2.87390986192633 +155297,"Cc1ccc(F)cc1NC(=O)N[C@H](C)C(C)C +",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][C][C],3.30012,0.818608369732,2.27869272968299 +32806,"Cc1ccc(CNC(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)c(N(C)C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][Branch2],2.21602,0.838621182551,3.24002184225907 +169099,"CCOC(=O)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 +",[C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][S][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][C][C][C][Ring1][Branch1],3.55474,0.585492534412,2.49380226953033 +65449,"COc1cccc(CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C][=C][Ring2][Ring1][Branch1],1.2397,0.817158557361,3.12353349478077 +116481,"CN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc[n+]([O-])c1 +",[C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1],1.6582,0.639158933524,2.35078234722262 +244706,"Cc1ccnc(NNC(=O)CCc2nc(-c3ccoc3)no2)c1 +",[C][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1],2.10892,0.673785292199,2.62207777527004 +42860,"CCc1c(C)sc(NC(=S)NC(=O)c2ccccc2)c1C(=O)OC +",[C][C][C][=C][Branch1][C][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C],3.53232,0.628236417429,2.13676706972428 +61113,"[NH3+]CCCc1ccc(C2CC2)cc1 +",[NH3+1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2],1.7385,0.728963337708,2.57797696414604 +136157,"CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC +",[C][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=C][\C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][C][C][C][Ring1][=Branch2][=O][C][=C][Ring1][P][O][C],2.129,0.503405374805,2.87546179206914 +37521,"N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1 +",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C],2.40788,0.875040641062,2.63015709260755 +150947,"Cn1cnc(CNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1 +",[C][N][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1],1.3067,0.683950670298,2.5179756555313 +71321,"Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)no1 +",[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][O][Ring2][Ring1][Ring1],3.69582,0.908378998519,2.45953858659052 +236677,"CCCC[C@H](Br)C(=O)NC1=c2ccccc2=[NH+][C@@H]1C(=O)OC +",[C][C][C][C][C@H1][Branch1][C][Br][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O][C],-0.8799,0.530632798852,4.35958885237237 +69999,"CC(C)[C@H](C)[C@H](O)Cc1nc2ccccc2s1 +",[C][C][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],3.4918,0.87938093794,3.02049797544585 +179044,"O=C(N[C@H]1CCCc2ccccc21)C(Cl)(Cl)Cl +",[O][=C][Branch1][S][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl],3.5504,0.769300772604,2.69308094572227 +218285,"Cc1cc2c(cc1C)O[C@H](C(=O)Nc1ccccc1N1C(=O)CCC1=O)C2 +",[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][Ring2][Ring1][Branch2],2.89904,0.842977241335,2.85543773721082 +47904,"O=C(CNc1cccc(F)c1)Nc1ccc(SC(F)F)cc1 +",[O][=C][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],4.191,0.75138851871,1.99869258795599 +11083,"C[C@@H](NC(=O)CN1C(=O)NC(=O)C1(C)C)c1ccc(F)cc1Cl +",[C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],1.9867,0.826293598313,2.89234473544427 +142443,"NC(=S)c1c(F)cccc1Nc1ccc(S(N)(=O)=O)cc1 +",[N][C][=Branch1][C][=S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],1.8509,0.750202319691,2.09941932893419 +5164,"CC1=CN2N=C(C(=O)N3CCC[C@H](c4cc(=O)[nH]cn4)C3)[C@@H](Cl)[C@@H]2N=C1 +",[C][C][=C][N][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][N][C][=C][C][=Branch1][C][=O][NH1][C][=N][Ring1][#Branch1][C][Ring1][=N][C@@H1][Branch1][C][Cl][C@@H1][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][=Branch2],1.0692,0.793807271416,4.80279488286163 +221749,"C[C@@H]1CC(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)C[C@@H](C)O1 +",[C][C@@H1][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch2],4.2603,0.834659698138,3.75278181363092 +17602,"CN(C)C(=O)[C@@H]1CC[C@H](CNc2ncc(Cl)cn2)O1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][=C][C][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][O][Ring1][=C],1.1777,0.910304766814,3.45085079693897 +23138,"COc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C)cc2OCc2ccccc2)c1 +",[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O],4.74312,0.442594305848,1.92941651626794 +102673,"NC(=O)c1cnc(NCc2ccc(N3CCCCC3)[nH+]c2)c(Cl)c1 +",[N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][NH1+1][=C][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1],2.2504,0.871070336886,3.22920872372246 +216007,"CC(C)(CNC(=O)C(=O)Nc1ccc(C(N)=O)c(F)c1)c1ccncc1 +",[C][C][Branch1][C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][F][=C][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1],1.3521,0.707692727777,2.377214321533 +96930,"C[C@@H](NC(=O)Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1 +",[C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.7787,0.814140134059,2.29812855817891 +165108,"Nc1cc[n+](Cc2ccccc2)cc1 +",[N][C][=C][C][=N+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],1.6046,0.71381512843,2.20159278081409 +165803,"COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(CC(=O)NC2CC2)CC1 +",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N],0.66858,0.767726861273,2.73404236017227 +111103,"CCOCCN(C)S(=O)(=O)/C=C/c1ccccc1Cl +",[C][C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.6088,0.725384216333,2.49375989027008 +128052,"CC(=O)N[C@@H](C(=O)NCc1csc(-c2ccccc2)n1)C(C)C +",[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Branch1][C][C][C],2.587,0.85234603703,2.46436111312396 +235537,"N#CCSCCC[NH+]1CCC(NC(=O)c2ccccc2F)CC1 +",[N][#C][C][S][C][C][C][NH1+1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S],1.24968,0.745711986816,3.61573347926754 +222573,"CCC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1c[nH]c3ccccc13)N2 +",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][C][=C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring2][Ring1][Ring1],5.3429,0.535410461976,3.41108361292698 +41928,"O=C(N[C@H]1CCN(c2c(F)cccc2F)C1=O)N1CCC[C@H](CCO)C1 +",[O][=C][Branch2][Ring1][Branch2][N][C@H1][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O][N][C][C][C][C@H1][Branch1][Ring2][C][C][O][C][Ring1][=Branch2],1.8741,0.858884054637,3.26529010980258 +106467,"OCCOc1ccccc1C[NH+]1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1 +",[O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],2.3832,0.624691527636,4.02421829310517 +203582,"CC1CC[NH+](C[C@H](O)COC[C@@H](C)c2ccccc2)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][O][C][O][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],1.4824,0.805947180648,4.25494535773632 +38922,"Cc1cc(C)c(C[NH2+]Cc2ccc(NC(=O)c3ccco3)cc2)cc1C +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][NH2+1][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][C],3.72076,0.692270051274,2.84432491565909 +70467,"C[C@H]1[C@H](c2ccccc2)CC[NH+]1CC(C)(C)S(C)(=O)=O +",[C][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],1.2705,0.919163347836,4.4713398859481 +219555,"CCn1c([S-])nnc1CC[NH+]1CCN(c2cccc(C)c2C)CC1 +",[C][C][N][C][Branch1][C][S-1][=N][N][=C][Ring1][=Branch1][C][C][NH1+1][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C],0.76824,0.826182189825,4.06219230625246 +137555,"Cc1cc(C)n([C@@H]2CCC[C@@](C#N)(NC(C)C)C2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C@@H1][C][C][C][C@@][Branch1][Ring1][C][#N][Branch1][#Branch1][N][C][Branch1][C][C][C][C][Ring1][N][N][=Ring2][Ring1][C],2.87542,0.901794840079,3.73917097668665 +99218,"CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CC[C@@H]4CC[C@H](C3)[NH+]4C)c12 +",[C][C][Branch1][C][C][C][=N][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],2.1152,0.903621286692,5.32136841587967 +240329,"COc1ccc(-c2nc(C)cc(=O)n2CC(=O)Nc2cc(C)ccc2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][#Branch2],3.48286,0.722465950656,2.04132352099402 +166166,"CCOc1cccc2sc(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)nc12 +",[C][C][O][C][=C][C][=C][C][S][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][=N][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1],4.35752,0.682024135813,2.10236139081651 +201803,"CCOc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],2.7943,0.647016438406,1.77106181872522 +74489,"Cn1c(COc2ccccc2Cl)nn(C[NH+]2CCc3ccccc3C2)c1=S +",[C][N][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Branch1][S][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][=Branch2][=S],2.78219,0.663763452278,3.80629708009466 +143885,"O=C(NCCCC1CCCC1)C(=O)Nc1ccc2[nH]ccc2c1 +",[O][=C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],3.193,0.576975497742,2.21060314840437 +48068,"COc1ccc(C[NH+]=[N+]=[N-])cc1[N+](=O)[O-] +",[C][O][C][=C][C][=C][Branch1][Branch1][C][NH1+1][=N+1][=N-1][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1],0.4943,0.26160196484,3.44911097996714 +106227,"CCC[C@H]1C(=O)NCC[NH+]1Cc1cc(Cl)ccc1O +",[C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][NH1+1][Ring1][#Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],0.729,0.776099968374,4.44801944715668 +50714,"Cc1cccc(C(C)(C)[NH2+]Cc2ccc(-n3ccnc3)nc2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][O][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][=C][Ring2][Ring1][=Branch1],2.57442,0.785501895006,3.15313557716964 +240195,"O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CC2 +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],5.1869,0.620763840629,1.89642463867976 +74158,"Cc1cc2c(c(=O)n1CCc1ccccc1)[C@H](c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2 +",[C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][Ring2][Ring1][N],3.1188,0.48970674094,3.219875740039 +149602,"C#CCN1CCN(C(=O)N[C@H](Cc2ccccc2OC)C(C)C)CC1 +",[C][#C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch1],2.2227,0.807921176149,2.83926353786523 +94148,"COc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3c(Cl)cccc3s2)cc(OC)c1OC +",[C][O][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],4.8013,0.479868877379,2.86511166962665 +160294,"CC(C)OCCNC(=O)c1cc(N2CCSCC2)nc2ccccc12 +",[C][C][Branch1][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],2.9428,0.796551031406,2.36610508233049 +203194,"O=C(c1cnoc1-c1ccccc1)N1CCN(c2ccccc2)C(=O)C1 +",[O][=C][Branch1][S][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N],2.8306,0.725617001222,2.21694042063775 +108,"CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][O][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],2.4354,0.772831169205,3.42121600995422 +239960,"Cc1cc2nc(C(C)C)[nH]c2cc1C +",[C][C][=C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][C][=Ring1][Branch2][C][=C][Ring1][N][C],3.30314,0.717681617855,2.15709961403222 +146575,"O=C(NC1(c2ccc(Br)cc2)CC1)N1CCOCC1 +",[O][=C][Branch2][Ring1][Ring2][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1],2.48,0.906839914344,2.29058484096041 +33162,"CN(CCOCC1CC1)C(=O)C(=O)Nc1cccc(F)c1 +",[C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.6492,0.646260558087,2.24834468144013 +226539,"CCc1nc2c(s1)[C@H]([NH2+][C@@H]1CCCCC[C@@H]1CO)CCC2 +",[C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C@H1][Branch1][=N][NH2+1][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][O][C][C][C][Ring1][P],2.5875,0.837879237705,4.58321117462902 +182651,"O=C(NNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1 +",[O][=C][Branch2][Ring1][#Branch2][N][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1],2.3377,0.55986369746,2.0601330422046 +58205,"C=CCCC[C@H](O)[C@](C)(CC)[NH+]1CCCCC1 +",[C][=C][C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],1.9411,0.5187421788,4.95127637151786 +193557,"Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)Cc2cccnc2)C1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C],3.33712,0.853708047951,2.93378355602937 +72806,"Cc1ccc([C@H](C)NS(=O)(=O)CCC2CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][P],2.77552,0.85614505677,2.50235994118129 +149052,"Cc1ccccc1OCC(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],4.19382,0.762498906063,1.9753924172046 +73028,"Cc1cc(C)c(/C=N/NC(=O)c2ccc(Cl)cc2)c(C)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2],4.02916,0.650380360405,1.9478903047823 +91613,"C[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3c2C1 +",[C][C@@H1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C][Ring2][Ring1][#Branch2],4.2666,0.51113612451,2.87406810158329 +124241,"CC(C)[C@H](O)CNS(=O)(=O)CC1CCC1 +",[C][C][Branch1][C][C][C@H1][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2],0.7228,0.72501948981,3.00519831990079 +173961,"CCN(C[C@H](C)C#N)C(=O)Nc1cccc(C(=O)Nc2ccccc2)c1C +",[C][C][N][Branch1][Branch2][C][C@H1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C],4.2608,0.770295512268,2.54713672506507 +70028,"O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1cccnc1 +",[O][=C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C@H1][Ring1][S][C][=C][C][=C][O][Ring1][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],3.9713,0.617303925597,3.05897348761971 +18295,"O=C(Cc1ccc(F)cc1F)Nc1cccc(OCC(F)(F)F)c1 +",[O][=C][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N],4.0871,0.798426215689,2.01459574105295 +177360,"CNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C],2.01234,0.863278857609,2.0374546613113 +153473,"COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C@@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N],4.28172,0.511284638487,3.10742862423 +237730,"CC(C)c1cccc2sc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)nc12 +",[C][C][Branch1][C][C][C][=C][C][=C][C][S][C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][C][=N][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1],2.8824,0.710484010477,2.94246281794326 +219387,"CCOc1cc(/C=C2\SC(=S)N(CCN3CCOCC3)C2=O)ccc1O +",[C][C][O][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][=O][=C][C][=C][Ring2][Ring1][=Branch1][O],2.3243,0.5876148139,2.38008957262374 +247287,"Cc1cnc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)s1 +",[C][C][=C][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#C][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][O][Ring1][#C][S][Ring2][Ring1][=Branch2],3.76116,0.596254454114,2.4572014229356 +33264,"CSc1ccc(CN(C)C(=O)C(=O)Nc2ccccc2F)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch1],3.1447,0.681698900309,2.06879121528153 +94142,"CCC[NH2+][C@@]1(C(N)=O)CCC[C@@H](Sc2cccc(C)c2)C1 +",[C][C][C][NH2+1][C@@][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C@@H1][Branch1][=N][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][P],2.22722,0.848621566875,4.3345661400049 +153744,"BrC/C=C/c1c[nH]c2ncccc12 +",[Br][C][/C][=C][/C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],2.971,0.791116946742,2.72931060021125 +138775,"CC(C)(C)OC(=O)N1CC[C@@H](C(=O)Nc2ccc(Oc3ncccn3)cc2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][Branch1],3.4644,0.848827958714,2.63211334196956 +209283,"Cc1cccc([C@H](C)Sc2nnc(N(C)C)s2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][Ring1][Branch2][=C][Ring1][P],3.76582,0.773289008133,2.82834649691127 +50206,"Cc1ccc2c(CC(=O)Nc3ccc(C(=O)NC4CCCC4)cc3)coc2c1C +",[C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][=C][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C],4.90324,0.622608938529,2.14901265090028 +160923,"Cc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C +",[C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring1][N][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2][C],3.60404,0.750629573879,2.22812495837831 +133024,"Cn1cc(I)c(=O)n(CC(=O)NC[C@H]2CCCO2)c1=O +",[C][N][C][=C][Branch1][C][I][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][C][=O],-0.5532,0.724728348435,3.02174026491219 +170654,"Cc1c(COC(C)C)cccc1NC(=O)C1C[C@H](C)O[C@@H](C)C1 +",[C][C][=C][Branch1][Branch2][C][O][C][Branch1][C][C][C][C][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2],4.06212,0.857311794375,3.16097579599227 +152792,"O=C(N[C@@H]1CCCOC1)c1ccc(OCc2ccccn2)cc1 +",[O][=C][Branch1][#Branch2][N][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C],2.5694,0.919523799213,2.41456637330496 +93845,"O=C([O-])c1c(S(=O)(=O)N2CCCCC2)sc2c1CC[NH2+]C2 +",[O][=C][Branch1][C][O-1][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][C][=C][Ring1][=C][C][C][NH2+1][C][Ring1][=Branch1],-1.0943,0.801448824947,3.90053253829397 +86102,"CCCc1ccc(Nc2ccc(C(=O)[O-])cn2)cc1 +",[C][C][C][C][=C][C][=C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2][C][=C][Ring1][S],2.1412,0.891770152851,2.29363868711426 +108568,"Cn1ncc2c1CCC[C@H]2[NH2+][C@H]1CCc2ccccc2C1 +",[C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C@H1][Ring1][=Branch1][NH2+1][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],1.9184,0.902332890221,4.12156089123508 +46040,"CC(C)c1nnnn1CC(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1 +",[C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N],1.7904,0.893253838785,2.26122617677108 +99142,"CN1CCO[C@@H]2C[NH+](Cc3ccc(OC(F)F)c(F)c3)C[C@@H]21 +",[C][N][C][C][O][C@@H1][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O][C][C@@H1][Ring1][P][Ring2][Ring1][Branch1],0.5248,0.894508638504,4.62140021862845 +18587,"CC(C)[C@@H](NC(=O)CN1CCS(=O)(=O)CC1)c1nc2ccccc2[nH]1 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1.1066,0.83939287695,2.93282199940369 +145666,"Fc1cccc(-c2noc(CCc3cnccn3)n2)c1 +",[F][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][=C][Ring2][Ring1][Ring1],2.4509,0.727904047878,2.23807303137579 +214559,"O=c1c2ccccc2nc2sc3ccc(Cl)cc3n12 +",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][Ring1][#Branch2],3.7158,0.479770200709,2.12866097149654 +99016,"CC[NH2+][C@]1(CO)CCC[C@H]([NH+](C)[C@@H]2CCC[C@H](C)C2)C1 +",[C][C][NH2+1][C@][Branch1][Ring1][C][O][C][C][C][C@H1][Branch1][S][NH1+1][Branch1][C][C][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][P],0.3368,0.684525325041,5.93800296625231 +104489,"C[C@@H]1CC(/C([O-])=N/S(=O)(=O)N2CCCCC2)C[C@@H](C)O1 +",[C][C@@H1][C][C][Branch2][Ring1][Branch1][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring1],0.6795,0.576925736071,4.02238718304523 +89353,"N#C[C@H]1OCCc2cc(F)ccc21 +",[N][#C][C@H1][O][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O],1.96308,0.609820995882,3.17606007664544 +105240,"O=C(CNc1nc(Cl)nc2[nH]cnc12)Nc1ccc2c(c1)OCCCO2 +",[O][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][Branch1][C][Cl][=N][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],2.2182,0.6012782072,2.69067382144746 +31287,"Fc1cccc(OC[C@@H]2CO2)c1 +",[F][C][=C][C][=C][C][Branch1][Branch2][O][C][C@@H1][C][O][Ring1][Ring1][=C][Ring1][O],1.6033,0.644892571197,2.27785368210095 +235192,"Cc1n[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)N(c1ccc(Br)cc1)C2=O +",[C][C][=N][NH1][C][=C][Ring1][Branch1][C@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O],4.13862,0.496401770698,2.93299641707427 +29978,"Cc1ccc(Cc2c(C)nc3nc(CNc4cccc(C(F)(F)F)c4)nn3c2[O-])cc1 +",[C][C][=C][C][=C][Branch2][Ring2][O][C][C][C][Branch1][C][C][=N][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][N][Ring1][P][C][=Ring2][Ring1][=Branch1][O-1][C][=C][Ring2][Ring1][=C],4.03644,0.502451245942,2.83901404842998 +134616,"COC(=O)c1c[nH]c(C2([NH3+])CCC2)n1 +",[C][O][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][#Branch2][C][Branch1][C][NH3+1][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2],-0.1826,0.664302083163,3.84209273144113 +32314,"Cc1cc(C(=O)Nc2ccccc2)ccc1-n1cnnn1 +",[C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][=N][N][=N][Ring1][Branch1],2.22302,0.799636493827,1.86843983733003 +121435,"Cc1ccc(N([C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C +",[C][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][#Branch2][C],4.11544,0.770322485454,2.6766230895945 +194488,"Cc1nc2ccc(NC(=O)NC[C@H]3CCCN(c4ncccn4)C3)cc2o1 +",[C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][#Branch2],2.96432,0.729810996369,2.8685042031566 +129075,"C[C@@H](Cc1c(F)cccc1F)NC(=O)NCCc1cnn(C)c1 +",[C][C@@H1][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],2.1712,0.858980822173,2.76194308427781 +61157,"CCO[C@@H]1C[C@@H](NC(=O)N[C@H]2c3ccccc3C[C@H]2O)C12CCC2 +",[C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O][C][Ring2][Ring1][C][C][C][C][Ring1][Ring2],2.2916,0.794555700008,4.25071787186332 +140584,"Cc1n[nH]c(C)c1NC(=O)N[C@@H](C)c1ccc(-c2ccc(F)cc2)cc1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N],4.71534,0.607832305103,2.53434288704266 +2894,"O=C(CNC(=O)c1ccc[nH]c1=O)Nc1ccon1 +",[O][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][C][=C][O][N][=Ring1][Branch1],-0.2686,0.724886011456,2.38794381531939 +125341,"O=C(CN1C(=O)C2(CCOCC2)c2ccccc21)NCc1ccc(CC(=O)NC2CC2)cc1 +",[O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][N][C][C][=C][C][=C][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N],2.2189,0.683264018348,2.8904650879774 +155663,"CC(C)c1cccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1 +",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring1][#Branch1],4.8172,0.692609916672,2.08538141254058 +98027,"COc1ccccc1/C=C/C(=O)OCC(=O)c1ccc2c(c1)OCCO2 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.9057,0.447470126303,2.1317710279252 +169743,"CCN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1ccc(C#N)cc1 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C@@H1][Ring1][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],3.79808,0.889679681283,2.81141402115822 +213154,"CCc1onc(C)c1NC(=O)N[C@H]1CCCC[C@H]1CO +",[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O],2.21802,0.791470607564,3.39804769753075 +11948,"CCN(C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)[C@H]1CCS(=O)(=O)C1 +",[C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.2604,0.749768252035,3.80104276926389 +186176,"CSc1ccc(CNC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],1.7603,0.760830677012,2.06024728013268 +120252,"CC1=C2[C@@H](N=N1)OC(N)=C(C#N)[C@@H]2c1ccc(-c2ccccc2)cc1 +",[C][C][=C][C@@H1][Branch1][Branch1][N][=N][Ring1][Branch1][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@@H1][Ring1][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],4.22718,0.85931964934,3.52857874271156 +206915,"CCc1ccc(NC(=O)C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1],3.6799,0.800727950059,2.67990425292482 +191730,"Cc1ccc(-n2nc(C(=O)Oc3cccc(S(C)(=O)=O)c3)c3c2CCC3)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch2][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][O],3.29212,0.490899644972,2.30747589909304 +202073,"COCC[NH2+]C/C=C/c1cc(Cl)ccc1Br +",[C][O][C][C][NH2+1][C][/C][=C][/C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br],2.3255,0.803166694481,3.58991462919449 +184051,"O=C([O-])c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1Cl +",[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Cl],2.4642,0.620542498723,2.40467550029956 +171832,"COc1ccc([C@H](CNC(=O)N2CCC[C@@H](C)CC2)[NH+](C)C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][C][Ring1][Branch2][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],1.7124,0.867852169546,3.60314420834354 +138294,"O=C(COc1ccc2ccccc2c1)NOCc1ccccc1 +",[O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4666,0.694069589013,1.84064248790596 +146433,"Cc1ccc(CNC(=O)CSc2ccccc2C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1],3.71194,0.824666631584,1.6541498034886 +181303,"COC(=O)c1c(C2CC2)csc1NC(=O)[C@@H]1CC(=O)N(C(C)C)C1 +",[C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][C][=Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2],2.6075,0.826045198966,2.96406439561944 +13690,"Cc1ccc(C(C)(C)CN(C)C(=O)CSc2nc(C)n[nH]2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],2.94984,0.818606495834,2.83001010264416 +96942,"Cc1ccsc1[C@@H]([NH3+])[C@@H]1CSCCS1 +",[C][C][C][=C][S][C][=Ring1][Branch1][C@@H1][Branch1][C][NH3+1][C@@H1][C][S][C][C][S][Ring1][=Branch1],2.18812,0.868699020743,4.69061501530398 +169289,"O=C(CC[NH2+][C@H]1CCC[C@@H](C(F)(F)F)C1)NC1CC1 +",[O][=C][Branch2][Ring1][=Branch1][C][C][NH2+1][C@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][N][C][C][C][Ring1][Ring1],1.3396,0.79219612399,4.2560798524263 +102550,"C[C@H](C1CC1)[NH+](C)CC(=O)NCCc1c(F)cccc1F +",[C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],0.9367,0.782790074913,3.92322041846506 +84224,"CN(Cc1ccccc1)c1ncnc(Sc2ccccc2)c1N +",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][N],3.8464,0.700389708606,2.18483483611964 +117970,"Nc1c(N2CCCC2)ncnc1N1CCC(C(=O)[O-])CC1 +",[N][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],-0.3747,0.839900569796,2.72433900504755 +177546,"CC[NH+]1CCC[C@H]1CN(C)S(=O)(=O)c1ccc(CO)s1 +",[C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][S][Ring1][#Branch1],-0.0719,0.794719229462,4.63236312710118 +174672,"COc1ccc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1],4.2828,0.771482380878,1.85860131143537 +150776,"CN(C)C(=O)CNC(=O)N(CCC(F)(F)F)C1CCCCC1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][C][Ring1][=Branch1],2.3713,0.84496864942,2.51801488261049 +113744,"COC[C@H](Nc1nc(Cl)c(C(=O)OC)s1)c1ccco1 +",[C][O][C][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][C][Cl][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1],2.9757,0.817759722038,3.17878370147563 +56689,"COCCc1noc(-c2sc(Cc3ccccc3)nc2C)n1 +",[C][O][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][N][C][=N][Ring2][Ring1][C],3.28122,0.68654975787,2.40043874180214 +107633,"CCN(Cc1ccc(Cl)s1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 +",[C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N],3.2428,0.648641238851,2.37498796423731 +151864,"CC(=O)N1CCCC[C@@H]1C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1 +",[C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N],1.79732,0.893252214865,2.71056470796274 +180945,"O=C1CSc2ccccc2N1C(=S)Nc1ccc(Oc2ccccc2)cc1 +",[O][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],5.3146,0.590514635479,2.23438769504153 +154045,"C[NH+](CCN1CCN(c2ccccc2)CC1)Cc1ccc([S@@](C)=O)cc1 +",[C][NH1+1][Branch2][Ring1][Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2],1.2609,0.802433411745,3.73402568830627 +98643,"O=C(NC1CC1)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 +",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C@@H1][C@@H1][C][=C][C@@][Branch2][Ring1][=C][C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][Branch1][Ring1][P][O][Ring2][Ring1][Branch1],1.771,0.785935683975,4.86619423923177 +130612,"CN(CC[NH+](C)C)C(=O)C(C)(C)c1ccc(F)cc1 +",[C][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.7062,0.84919970233,3.30464955890913 +52704,"CO[C@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 +",[C][O][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring1],3.3481,0.893099824387,2.53744854811545 +208211,"NC(=O)c1ccc2c(c1)Cc1ccccc1-2 +",[N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.3567,0.657069394438,1.80928660243863 +26938,"Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2 +",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch1][N][=C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][=C][Ring1][#Branch2][O][Ring2][Ring1][Branch2],5.02782,0.350521945645,3.37029863402021 +50262,"NC(N)=[NH+]Cc1ccc2c(c1)OCCO2 +",[N][C][Branch1][C][N][=NH1+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],-1.6882,0.424257654878,3.24018893275741 +38212,"C[C@H]1CCC[NH+]1[C@@H]1CCCC(=O)C1 +",[C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C@@H1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1],0.5653,0.640778812453,5.37675691055856 +196257,"Cc1ccc(CCC(=O)Nc2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][N],3.34132,0.751222784451,2.54377466528581 +186274,"CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][/C][=C][\S][C][=Branch1][C][=S][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][N],3.539,0.206986944358,2.34818223669721 +85531,"NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)c1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][O],3.4554,0.65459839311,2.80508950184759 +174697,"O=C(/C=C/SCc1ccco1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 +",[O][=C][Branch1][N][/C][=C][/S][C][C][=C][C][=C][O][Ring1][Branch1][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1],1.4041,0.770827671133,3.75260069514032 +11892,"CCCNC(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1 +",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][=N],1.53062,0.899779319497,2.04408463583221 +210703,"C[C@H]([NH2+][C@H](C)C1CCOCC1)c1c(F)cccc1Cl +",[C][C@H1][Branch1][=C][NH2+1][C@H1][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],2.9186,0.896957815991,3.95274513656161 +132078,"Cc1noc(CNC(=O)CCc2ccc(Br)c(C)c2)n1 +",[C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring1],2.69794,0.906171366747,2.20303090528155 +155453,"CCCCNC(=O)[C@H](C)Nc1cc(Br)ccc1OC +",[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C],3.1744,0.744837832314,2.36258248781666 +206904,"CCOc1cccc([C@@H](C)NC(=O)N2c3ccccc3C[C@@H]2C)c1 +",[C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],4.3071,0.872798899439,2.7589423240996 +98944,"Cc1ccc2c(c1)c1c(n2CCc2ccc(C)[n+](C)c2)CC[N+](C)(C)C1 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring2][N][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][C][N+1][Branch1][C][C][=C][Ring1][Branch2][C][C][N+1][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1],3.45784,0.49495728982,3.23248512697683 +191005,"O=C(C[NH+]1CCC[C@H]1C1CCCC1)NC(=O)NCc1ccco1 +",[O][=C][Branch1][S][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],0.8429,0.764391237977,4.20310651601851 +214824,"O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc(I)c1 +",[O][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1],3.9893,0.550518670459,3.46465013440845 +150535,"Nc1ccc2c(c1)N(C[C@@H]1C[C@H]3CC[C@@H]1C3)C(=O)CO2 +",[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][C][O][Ring1][S],2.4304,0.841122688195,4.13386515994544 +213654,"O=C(c1ccc(-n2cccc2)nc1)N1CCCN(CC(F)(F)F)CC1 +",[O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][N][=C][Ring1][O][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N],2.5825,0.850567106873,2.39498493065118 +36328,"COc1ccc(NC(=O)C2CC2)cc1-n1cnnn1 +",[C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][=N][N][=N][Ring1][Branch1],1.0194,0.898350151362,2.08280278967836 +144278,"CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1],3.7743,0.685848817155,2.4163341718816 +91918,"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)C(=O)Nc1cccnc1C +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C],0.74792,0.710555699507,2.91968133960173 +169020,"C[C@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 +",[C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S],2.7727,0.881773197279,2.51047998423576 +28917,"O=C(NCC1([O-])CCC1)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F +",[O][=C][Branch1][N][N][C][C][Branch1][C][O-1][C][C][C][Ring1][Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F],2.0879,0.903968267945,3.63260656522304 +103430,"CCCC(=O)Nc1cccc(CNC(=O)c2cccc(F)c2Cl)c1 +",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C],4.1477,0.791855219832,1.90161466392113 +241168,"C[C@@H](CCOc1ccccc1)C(=O)N[C@H](C)[C@@H]1CCCO1 +",[C][C@@H1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1],2.7753,0.835168531897,3.06416976227089 +16282,"Cc1ccc(O[C@H](C)CNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2],3.2177,0.828367112302,2.73010220425002 +202564,"COC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2][C][=C][Ring1][=C],2.40688,0.753655102671,1.87521723594667 +107095,"C[NH+]1CCN(Cc2ccc(F)cc2Cl)CC1 +",[C][NH1+1][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C],0.8094,0.821073396378,3.4333792445791 +144614,"O=C(Nc1ccccc1)N[C@@H]1CCCc2ccccc21 +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.8857,0.822756050732,2.13992890542423 +101573,"CCC[NH+]1CCC[C@](O)(C2(C[NH3+])CCOCC2)CC1 +",[C][C][C][NH1+1][C][C][C][C@][Branch1][C][O][Branch1][=N][C][Branch1][Ring1][C][NH3+1][C][C][O][C][C][Ring1][Branch2][C][C][Ring1][S],-0.765,0.658228117928,5.65327837313636 +55711,"COc1cccc(NC(=O)CSc2nccn2Cc2ccccc2Cl)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][Branch2],4.3242,0.587571394512,2.01018333561751 +152564,"Cn1cccc1C[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1 +",[C][N][C][=C][C][=C][Ring1][Branch1][C][NH2+1][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1],2.3589,0.880574211913,4.16924196555087 +4238,"Cc1ncsc1CNC(=O)[C@H](C)CC1CCCC1 +",[C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1],3.28412,0.873235611593,2.94264519374385 +243044,"CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][=C][Ring2][Ring1][#Branch2],3.24304,0.602260052929,1.99575645032061 +21508,"Cc1cc(C(=O)N(C)C2CCCCC2)c2cnn(-c3ccccc3F)c2n1 +",[C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=N][Ring2][Ring1][#Branch2],4.27272,0.667035728533,2.35012736043942 +65750,"O=C(NCCn1cccn1)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 +",[O][=C][Branch1][O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][S][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][N][Ring2][Ring1][C][Ring1][#C],3.7081,0.535243665045,2.60966042927805 +66946,"O=C(CN1CCOC[C@H]1C1CC1)c1c[nH]c2ccccc12 +",[O][=C][Branch1][#C][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],2.4614,0.876753049628,2.84660318567687 +165022,"CC(C)n1cnc2nc(COc3ccccc3NC(=O)c3ccccc3Cl)cc(=O)n21 +",[C][C][Branch1][C][C][N][C][=N][C][=N][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][Ring2][Ring1][N],3.9566,0.475887556686,2.55092293437163 +109776,"O=C(NC1CC1)c1ccc(NC(=O)c2cc3cc(Br)ccc3[nH]2)cc1 +",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],4.0749,0.596969335115,1.99442740085703 +150519,"Nn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1Br +",[N][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][N][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],3.7619,0.336800945776,2.26492832870193 +163701,"C[C@@H](C1CC1)N(C)C(=O)c1sc2ccccc2c1Cl +",[C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl],4.4252,0.784688066753,2.72588692568648 +188974,"O=C(CCn1cnc2ccccc21)N1CCO[C@H](c2nc(-c3ccncc3)no2)C1 +",[O][=C][Branch1][S][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][O][C@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][P],2.4715,0.503374911033,3.03536465767656 +59233,"N#CCCN(C(=O)CC1(O)CCCCC1)c1ccc2c(c1)OCCO2 +",[N][#C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.78978,0.882514175168,2.73611662079203 +10755,"C[C@@H](NC(=O)CCC(=O)N1CCOCC1(C)C)C(=O)c1ccccc1 +",[C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7916,0.802713411063,2.8518051432164 +4853,"Cc1sc2nc(SCC(=O)N3CCc4ccccc43)n(-c3ccccc3)c(=O)c2c1C +",[C][C][S][C][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][#Branch2][C][=Ring2][Ring1][=N][C],4.74544,0.319992188621,2.3129849482005 +147774,"Cc1cc(C(=O)NCC[C@@H](O)c2ccccc2)[nH]n1 +",[C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][C],1.57162,0.769270605746,2.73299560418747 +245647,"Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=S][N][C@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=C][Ring2][Ring1][=Branch2],3.32794,0.376007836432,2.94833169364412 +190780,"Cc1cc(F)c(N)cc1S(=O)(=O)N[C@H](CO)CC(C)C +",[C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][C],1.40162,0.699956336247,2.87784401423979 +207103,"COc1cccc(C(=O)N2CCc3nc(-c4ccccn4)nc(N4CCCC4)c3C2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][P][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N],3.3459,0.638806082789,2.37126414316284 +161903,"O=C(Cn1cccc1C(=O)[O-])Nc1cccc(Br)c1 +",[O][=C][Branch1][=C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O-1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],1.2528,0.931451205476,2.4739673760354 +32216,"CN(C)c1ccc(CNC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][Ring2][Ring1][#Branch1],2.9462,0.622461157691,2.20386518177135 +84430,"CCN(C(=O)/C=C/c1ccc(OC)c(F)c1)[C@H](C)C(C)C +",[C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C@H1][Branch1][C][C][C][Branch1][C][C][C],3.7405,0.726206808524,2.77225493310977 +2411,"C[C@H]1CCCN(C(=O)C2C(C)(C)C2(C)C)[C@@H]1C[NH3+] +",[C][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][C@@H1][Ring1][#C][C][NH3+1],1.5376,0.804493233936,4.05312880209205 +121085,"CCNC(=O)c1cc(Cl)ccc1NC(=O)C[NH+]1CCC[C@H]1C +",[C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C],1.0954,0.7691855455,3.9856791424102 +130341,"CC1(C)[C@@H](c2nc3ccc(F)cc3s2)[C@H]1C(=O)[O-] +",[C][C][Branch1][C][C][C@@H1][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C@H1][Ring1][=C][C][=Branch1][C][=O][O-1],1.9249,0.83729573863,3.6668998006587 +156372,"CCN(Cc1ccccc1)C(=O)CN1C[C@@H]([NH3+])C[C@@H](C)C1 +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][C][NH3+1][C][C@@H1][Branch1][C][C][C][Ring1][Branch2],0.9874,0.89147531552,3.38914606177804 +241666,"Cc1ccc2c(COC(=O)Cn3cnc4c(cnn4C)c3=O)cc(=O)oc2c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],1.28822,0.391946581697,2.50789459432187 +58751,"CCCOc1ccc([C@H]2c3c(nc(N4C[C@@H](C)C[C@@H](C)C4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 +",[C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@H1][C][=C][Branch2][Ring1][Branch2][N][=C][Branch1][#C][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][NH1][C][Ring1][=C][=O][N][C][=Branch1][C][=O][C@H1][Ring2][Ring1][Ring2][C][#N][C][=C][Ring2][Ring1][N],3.26478,0.733386350153,4.05187867147658 +52145,"CN(C)C(=O)Cc1nc(CSc2ccncc2N)cs1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][C][Branch1][N][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][S][Ring1][=C],2.0433,0.859870936157,2.63766414703979 +67043,"CCC(=O)CC1C[C@@H](C)C[C@H](C)C1 +",[C][C][C][=Branch1][C][=O][C][C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2],3.4279,0.639776773279,3.27099313566462 +223742,"O=C(NNC(=O)c1sccc1C1CC1)c1cc(Br)c[nH]1 +",[O][=C][Branch2][Ring1][Ring1][N][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1],2.7909,0.737336322603,2.59345288330352 +150496,"Cc1nc(C(C)C)sc1[C@@H](C)[NH2+]C[C@@H](O)C1CCOCC1 +",[C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C@@H1][Branch1][C][C][NH2+1][C][C@@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1],1.98682,0.848632734922,4.38014944261695 +119408,"CCNC(=O)[C@H](C)NC(=O)c1n[nH]c2ccccc12 +",[C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],0.8173,0.772393183364,2.48498655725955 +82367,"Cc1cc(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)on1 +",[C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][O][N][=Ring1][P],-0.98968,0.775504561654,3.72383993252683 +98950,"Cn1cnnc1CC[NH2+][C@H]1CCCCC1(C)C +",[C][N][C][=N][N][=C][Ring1][Branch1][C][C][NH2+1][C@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C],0.8898,0.858089124181,4.26543888352915 +181687,"CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccc([N+](=O)[O-])cc1 +",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][N][=C][\N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.3133,0.521781361369,2.19900904833391 +6387,"CCC[C@](C)(CO)NC(=O)N[C@H](C)c1cc(C)ccc1OC +",[C][C][C][C@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C],2.91492,0.718888350193,3.07390402539051 +18029,"C[NH2+]C1CCC([NH+](C)C2[C@@H](C)CCC[C@@H]2C)CC1 +",[C][NH2+1][C][C][C][C][Branch1][P][NH1+1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][C][C][Ring1][S],0.8302,0.756298991124,5.73118156783063 +43292,"CCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C(C)C)no1 +",[C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2],4.4678,0.83299247529,2.28496700517345 +73731,"CC[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N1C[C@@H](C)COC +",[C][C][C@@H1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C@@H1][Branch1][C][C][C][O][C],1.2708,0.771674446175,3.55948585331407 +248876,"CC[C@H](O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1 +",[C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],3.91,0.790145759224,2.20069144051306 +203635,"Cn1c(C(=O)Oc2cccc(C(N)=O)c2)c(Cl)c2ccccc21 +",[C][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],3.1498,0.584413873678,2.20883857105076 +162572,"NC(=S)c1cc2cc([N+](=O)[O-])ccc2o/c1=[NH+]\c1ccc(F)cc1 +",[N][C][=Branch1][C][=S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][/C][Ring1][=N][=NH1+1][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.4273,0.42996399677,3.32881213808876 +176847,"CCOc1cc(C)ccc1OCC(=O)N1CCC[C@H]1c1n[nH]cc1-c1ccncc1C +",[C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C],4.22974,0.593908059504,3.19090530520456 +101959,"C[C@H](NC(=O)CC1CCCCC1)c1ccc(-n2cncn2)cc1 +",[C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O],3.4149,0.901379204632,2.5799753352824 +149029,"Cn1c(=O)nc2n(-c3ccc(N4CCOCC4)cc3)c3ccc([N+](=O)[O-])cc3cc-2c1=O +",[C][N][C][=Branch1][C][=O][N][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=C][=O],1.934,0.277218107708,2.60713046598005 +148009,"O=c1ccc(-c2ccco2)nn1CN1CCSCC1 +",[O][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][O][C][N][C][C][S][C][C][Ring1][=Branch1],1.5096,0.859071425005,2.57848960286518 +80781,"CC[NH2+][C@H]1CCC[C@@H](COC)C1 +",[C][C][NH2+1][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][O][C][C][Ring1][=Branch2],0.7749,0.676921785172,4.60739587789751 +54121,"COC(=O)c1cn(CC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(C)n1 +",[C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Ring1][S][C][C][Branch1][C][C][=N][Ring2][Ring1][#Branch2],4.28736,0.438485464169,2.56467916094332 +104556,"C[C@H]1C[NH+](C)CC[C@@H]1NCCOc1ccc(Cl)cn1 +",[C][C@H1][C][NH1+1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],0.6265,0.793513493322,4.4775217520299 +35204,"O=C(NNC(=O)c1ccccn1)c1ccc(C(F)(F)F)cc1 +",[O][=C][Branch1][#C][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.1752,0.837984498433,1.89095816172648 +60125,"Cc1cc(C)n(C[C@H](C)NC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2F)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][=Ring2][Ring1][#Branch1],3.08654,0.902698269227,3.32748300177279 +243669,"O=C(NC(=S)Nc1ccc(F)cc1)C1CCCC1 +",[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],2.8289,0.80321516789,1.8298751544987 +238635,"O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccc(Cl)cc1)n1ncnc1N2 +",[O][=C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][Ring1][=N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring1][S],4.4863,0.66523120891,3.40673611957365 +176785,"CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)Cc2cccc3ccccc23)o1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring2][Ring1][Ring1],3.4745,0.531552534018,2.24066751651659 +138273,"CC[NH2+][C@@H](Cc1ccccc1C)c1cscc1C +",[C][C][NH2+1][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][S][C][=C][Ring1][Branch1][C],3.23204,0.836451395473,3.82745514849498 +246470,"Cc1c(C(=O)Nc2ccc(Br)nc2)cnn1C(C)C +",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][C][=N][N][Ring1][#C][C][Branch1][C][C][C],3.18222,0.869903469511,2.41587261216357 +68936,"CC(C)CCN(C)C(=O)c1cc(N2CCCC2=O)ccc1Cl +",[C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl],3.5849,0.810392014826,2.18738566487906 +183801,"CCCSc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]1 +",[C][C][C][S][C][=N][N][=C][Branch2][Ring1][Ring1][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][NH1][Ring1][P],2.661,0.350763230473,2.86419669735525 +177739,"Cc1oc(-c2ccccc2)nc1Cn1nnc(C(=O)Nc2ccc(F)cc2)c1N +",[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][N][N][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][#C][N],3.26342,0.530246835589,2.27890959251288 +74159,"CON(C)S(=O)(=O)c1ccccc1N +",[C][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],0.4507,0.600148468648,2.15380657321813 +44049,"C[C@H](NC(=O)C1=Cc2ccccc2OC1)C(N)=O +",[C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][Branch1][C][N][=O],0.4524,0.829125159829,2.76626865075743 +168488,"O=C(CSc1nnc(NC[C@H]2CCCO2)s1)c1c[nH]c2ccccc12 +",[O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][S][Ring1][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.5853,0.47393496954,2.86875472289642 +63498,"C[C@@H]1CCCN(C(=O)c2csc(C#CCCO)c2)C1 +",[C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][#C][C][C][O][=C][Ring1][#Branch2][C][Ring2][Ring1][C],2.3541,0.843857482517,3.12181355290542 +66757,"CCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 +",[C][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][Ring1][S],2.8121,0.838710446145,2.2424714199882 +229509,"Cc1cccc(C)c1OCC(=O)N/N=C\c1ccc(O)c(Br)c1 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2],3.30064,0.609798893819,2.18839818643537 +103157,"CCc1c(C(=O)Nc2ccc(F)cc2F)nnn1-c1ccc(OC(F)F)cc1 +",[C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][=N][N][Ring1][S][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],3.9616,0.620765880686,2.32299689377509 +2851,"Cc1ccsc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1 +",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][C][N][Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C],2.18502,0.853005352194,2.6560396149193 +157914,"O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(CSCc2ccccc2)s1 +",[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=N][N][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C],4.3521,0.558341159432,2.41973655300372 +246984,"CCOC(=O)c1[nH]ncc1C[NH+]1CCC(NC(=O)Nc2ccc(F)cc2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][NH1+1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P],1.0945,0.562347374062,3.35062696773958 +214539,"C[NH+](C)[C@H](CNc1nc2ccccc2o1)c1ccccc1Cl +",[C][NH1+1][Branch1][C][C][C@H1][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.7789,0.755928438468,3.53941324129293 +73639,"CCOc1ccc(/N=C2/C(=O)N(CN3CCOCC3)c3ccccc32)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=N][/N][=C][/C][=Branch1][C][=O][N][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C][=C][Ring2][Ring1][Branch2],2.8424,0.811819909472,2.30956705239304 +206197,"Cc1cccc(OCCSc2nc(C)cc(C)c2C#N)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][=C][Ring2][Ring1][Ring2],4.04964,0.594411907668,2.20844805328745 +104552,"Cc1cc(CCCC(=O)Nc2ncn(CC(=O)N(C)C)n2)c(C)s1 +",[C][C][=C][C][Branch2][Ring1][N][C][C][C][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1],2.00604,0.833230207567,2.6359544823117 +203771,"C[NH+](C)[C@H](CNC(=O)c1n[nH]c2ccccc12)c1cccs1 +",[C][NH1+1][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],1.24,0.671136493544,3.58955170283139 +192793,"O=C(Cc1cccc(OCc2cccnc2)c1)N1C[C@H]2CCC[C@H]2C1 +",[O][=C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Ring1][Branch2],3.4616,0.821558671855,2.85337526038308 +115652,"Cc1ccc(F)cc1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O +",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.39342,0.839167618503,2.50845498725192 +23509,"COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1=O +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2][=O],2.66842,0.658576369266,2.91824080168444 +22168,"N#CCN1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 +",[N][#C][C][N][C][C][C][C@@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C],2.57868,0.809331362444,2.81307506461761 +239985,"CCOC(=O)COc1c(C)cc(Br)cc1[N+](=O)[O-] +",[C][C][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1],2.60762,0.472213688505,2.19477407983807 +234759,"C[C@H]1Cc2c(NC(=O)Cc3ccc(-c4ccccc4)cc3)nn(C)c2NC1=O +",[C][C@H1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=N][N][Branch1][C][C][C][=Ring2][Ring1][=Branch1][N][C][Ring2][Ring1][#Branch2][=O],3.399,0.720249634167,2.98934446173587 +113017,"Cc1nc([C@@]2(C)CCCO2)nc(C)c1C[NH2+]C(C)C +",[C][C][=N][C][Branch1][O][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Ring1][=N][C][NH2+1][C][Branch1][C][C][C],1.59084,0.906248709519,4.38604609728411 +91371,"Cc1c(F)cccc1NC(=O)C(=O)NCc1ccccc1F +",[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.52812,0.854799536229,1.881740255043 +179053,"O=C(Cc1ccc(-n2cnnn2)cc1)OC[C@H]1CC=CCC1 +",[O][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1],2.1043,0.626808514995,2.93870903165641 +175528,"CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CC[C@H](Oc3ccncc3)C2)CC1 +",[C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][#N][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][NH1+1][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Branch1],-0.19002,0.773802785293,4.53705218359682 +240577,"CC(C)N(CC(C)(C)O)C(=O)N[C@H]1CCCC[C@H]1OC1CCCC1 +",[C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1],3.4477,0.761910910396,3.52835803779766 +40748,"CCCNC(=O)Nc1ccc(-c2noc(-c3sccc3C)n2)cc1 +",[C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C][=N][Ring1][O][C][=C][Ring1][P],4.30502,0.694146840289,2.20666022873918 +225466,"COc1ccc(-c2noc([C@@H]3CCCN(C(=O)CC(C)C)C3)n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1],3.4973,0.812351686109,2.59479526050879 +166576,"O=C(Nc1nccs1)c1nnn[n-]1 +",[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=N][N][=N][N-1][Ring1][Branch1],-0.4624,0.722995940108,3.98133448685093 +31519,"COc1ccc(OC)c(-c2csc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)n2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][=Branch1][C][=C][S][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N],3.6806,0.540055681885,2.8215655157805 +167194,"Cc1ccc(-c2noc(CCC(=O)N[C@H]3CCOc4ccccc43)n2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],3.61762,0.729939696873,2.61472348261132 +44967,"C[C@H]1CCCN1C(=O)CCN1C(=O)N[C@@](C)(c2ccccc2)C1=O +",[C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O],1.8546,0.862892689013,2.89230126919313 +133202,"N#Cc1c(F)cccc1NCCC(=O)Nc1ccc(Br)cc1 +",[N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.90058,0.820107665377,1.98652583857634 +219670,"C[C@H](NC(=O)c1c(Cl)cccc1Cl)c1cccc(Cl)c1 +",[C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],5.1378,0.797930851836,2.22346669847863 +130461,"COc1ccc(C(=O)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][=C][Ring2][Ring1][#Branch1],3.7792,0.54132064337,1.94778926434566 +41513,"C[C@H]1CCC[C@H](C(=O)N[C@@H](CO)c2ccco2)C1 +",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P],2.2555,0.864335188416,3.29500075335099 +205783,"CC(C)c1cccc(N(C)C(=O)[C@@H](C)NS(=O)(=O)c2cnn(C)c2)c1 +",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],1.8733,0.853432625265,2.94086062167694 +127690,"CC(C)[C@H](C(=O)NCc1ccccn1)c1ccc(Cl)cc1 +",[C][C][Branch1][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.791,0.885249124199,2.42968306684045 +23434,"C[C@H](CCc1ccc(O)cc1)NC(=O)N(C)CCc1ccccn1 +",[C][C@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.9924,0.813077700916,2.59601573916277 +195282,"CC(C)c1cc(NC(=O)CN(C)CC(C)(C)C[NH3+])on1 +",[C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][NH3+1][O][N][=Ring1][P],0.9364,0.790918695379,3.34241826273541 +205594,"Cc1cc(OC(F)F)c(C(=O)NCC2CCN(CC#N)CC2)s1 +",[C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][=Branch2][S][Ring2][Ring1][=Branch1],2.6233,0.804095569239,2.68576501335845 +53893,"COc1ncccc1C(=O)N1CCC(C(=O)NCc2nc(C)no2)CC1 +",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][S],0.95022,0.858329040244,2.32248770152187 +119345,"COc1cccc(OC(=O)c2cc3ccccc3oc2=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring2],3.0208,0.417504457761,1.88223764290104 +61876,"CCCN1CCO[C@@H](c2nc(C)c(I)c(=O)[nH]2)C1 +",[C][C][C][N][C][C][O][C@@H1][Branch2][Ring1][C][C][=N][C][Branch1][C][C][=C][Branch1][C][I][C][=Branch1][C][=O][NH1][Ring1][=Branch2][C][Ring1][#C],1.46622,0.835013403066,3.4341794199882 +60448,"CCN[C@@H](c1cncnc1)[C@@H]1CSCCS1 +",[C][C][N][C@@H1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C@@H1][C][S][C][C][S][Ring1][=Branch1],1.9758,0.895036575374,4.06176088368358 +182640,"CN(CCS(C)(=O)=O)C(=O)N1CCC(C(=O)[O-])CC1 +",[C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],-1.4553,0.667479451487,2.90796555890913 +60332,"C[C@@]1(C[NH2+][C@@H]2CC[C@@H]3CCCC[C@@H]3C2)CCCO1 +",[C][C@@][Branch1][P][C][NH2+1][C@@H1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][O][Ring1][P],2.4778,0.819551383917,4.75984907495645 +192769,"C[C@@H]1Cc2ccccc2N1C(=O)Cn1cnc2ccc(Cl)cc2c1=O +",[C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][=O],3.0277,0.703445713255,2.6310858347233 +79075,"COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(N)=O)CC1 +",[C][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2],2.39612,0.74506904477,2.36919016204528 +153090,"CC1(C)Oc2ccc(NC(=O)N3CCc4c([nH]c5ccccc45)C3)cc2O1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][#Branch2],4.2654,0.651016901689,2.48667270740015 +74077,"COc1ccc(CN2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)NC2CCC(C)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C@@][Ring1][=N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#C],4.3525,0.601838144182,3.20015475461535 +2146,"O=C(c1ccc(Cl)cc1)N1CCC(Cn2cnc3ccccc32)CC1 +",[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][S],4.2421,0.67745682514,1.99430181573407 +23821,"C[C@@H]1C[C@H](Nc2cccc3cccnc23)CS1 +",[C][C@@H1][C][C@H1][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][S][Ring1][S],3.5407,0.853716632556,3.33660278068317 +64711,"N#Cc1ccc(N(C(=O)c2cc(=O)c3ccccc3o2)C2CC2)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][#C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1],3.47388,0.720667831491,2.32703736835432 +151410,"O=[N+]([O-])c1cccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)c1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][S][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][=C][Ring1][#C],0.1646,0.614421652795,3.16004862326467 +197461,"COc1cc(C)c(CSc2ccccc2N)cc1OC +",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][O][C],3.88672,0.64796858234,1.97964546572111 +217954,"NC(=O)Cc1csc(NC(=O)Cc2cc(F)ccc2F)n1 +",[N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][P],1.6303,0.887368916654,2.18573141884066 +90417,"C[C@@H](Cn1cccn1)NC(=O)N[C@@H](C)c1cccnc1 +",[C][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1],1.727,0.877795495459,3.00071526548911 +14689,"Cn1cc[nH+]c1CC[C@@H]1CCCCN1C(=O)CCCS(N)(=O)=O +",[C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O],0.2216,0.785229017085,3.98312409389319 +44404,"CCC[C@H]1[C@@H](C)CCCN1C(=O)c1n[nH]c(=O)c2ccccc12 +",[C][C][C][C@H1][C@@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],2.9639,0.938016346106,3.12692328542591 +220194,"NC(=O)[C@@]1([NH3+])CCC[C@H]1CCSc1ccc(F)cc1 +",[N][C][=Branch1][C][=O][C@@][Branch1][C][NH3+1][C][C][C][C@H1][Ring1][=Branch1][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.574,0.81259787974,3.86504412059644 +54769,"COC(=O)c1cccc(COC(=O)c2cccc([N+](=O)[O-])c2)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1],2.7384,0.475552659103,1.80767006143537 +190759,"CN(C)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],1.2262,0.612625586665,2.55273167764009 +233185,"NC1=C(Br)[C@H](C(F)(F)F)N=N1 +",[N][C][=C][Branch1][C][Br][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring1][#Branch2],1.9058,0.682361937978,4.44160230831549 +52322,"c1csc([C@@H]([NH2+]CCc2nc3c(s2)CCCC3)C2CC2)c1 +",[C][=C][S][C][Branch2][Ring1][N][C@@H1][Branch2][Ring1][Ring1][NH2+1][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1],3.3406,0.853248087425,3.96420252261704 +8160,"CCCN1C(=O)CCc2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)ccc21 +",[C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][Branch2],1.38848,0.889423019497,2.63685382046588 +119022,"O=c1[nH]c2ccccc2cc1C[NH+]1CCC(OCc2ccc(F)cc2)CC1 +",[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][NH1+1][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C],2.4313,0.727549928403,3.18693647790423 +40891,"Cc1ccc(C(C)(C)C(=O)O[C@H](C)c2ccccn2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],3.97202,0.76929775004,2.68251088233296 +64278,"Cn1nc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 +",[C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2],1.0878,0.791873868617,3.3580175910641 +51300,"CC[C@@H]1CCCC[C@H]1[NH2+][C@@H](C)c1sc(CCOC)nc1C +",[C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][S][C][Branch1][Branch1][C][C][O][C][=N][C][=Ring1][=Branch2][C],3.23362,0.826193754912,4.4435491103804 +110986,"O=C(NNC(=O)C(c1ccccc1)c1ccccc1)C1CCCCC1 +",[O][=C][Branch2][Ring1][#Branch2][N][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],3.5462,0.819181924472,1.93213258496484 +135750,"Cc1ccsc1CNS(=O)(=O)c1c(Cl)cc(N)cc1Cl +",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][Cl],3.42402,0.812298662551,2.51364400051964 +238341,"CCC(CC)(CC)CNC(=O)Nc1cnccc1C +",[C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C],3.72792,0.797943693526,2.49215160624641 +170406,"CN1C(=O)C[C@H](NC(=O)CCCc2ccccn2)[C@@H]1c1ccc(Cl)cc1 +",[C][N][C][=Branch1][C][=O][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.1459,0.83643990981,3.12098553030211 +169035,"CC[C@H](NC(=O)CSc1cccc(OC)c1)c1nc(C)n[nH]1 +",[C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1],2.48132,0.765532900755,3.043721217188 +16553,"CN(CC(F)(F)F)C(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-] +",[C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1],0.8889,0.797907845873,3.63976902761576 +133958,"O=C(c1ccco1)N1CCCSC[C@@H]1CN1CCOCC1 +",[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][S][C][C@@H1][Ring1][#Branch1][C][N][C][C][O][C][C][Ring1][=Branch1],1.5595,0.855451607706,3.00668961939123 +207078,"COc1ccc(/C=C/C(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][N][/C][=C][/C][=Branch1][C][=O][N][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][O][C],3.2193,0.696118743244,2.26575753026959 +195441,"CCc1nn(C)c(Cl)c1C[NH+]1C[C@H]2CC=CC[C@@H]2C1 +",[C][C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][NH1+1][C][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2],1.6168,0.842679503528,4.87481427057225 +111380,"CCS(=O)(=O)N[C@@H](C)c1ccc(OC(F)F)cc1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.2883,0.870459480666,2.56229253537281 +117481,"CC[C@@H]([NH3+])[C@@H](c1cnn(C)c1)n1ccnc1C#N +",[C][C][C@@H1][Branch1][C][NH3+1][C@@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][#N],0.09818,0.85047386985,4.51400116329606 +200018,"CN(Cc1cnc(N(C)C)nc1)Cc1cc(-c2ccncc2)no1 +",[C][N][Branch1][P][C][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O],2.2246,0.690017852083,2.60240337255189 +96237,"COc1cc(C[NH+]2CCC(n3cccn3)CC2)ccc1OCc1ccncc1 +",[C][O][C][=C][C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][O][=C][C][=C][Ring2][Ring1][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.2857,0.685648135367,3.35637714614552 +23321,"COc1ccc(F)cc1NC(=O)c1cccc(Nc2cnn(C)c2)c1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring1][=N],3.5637,0.727057211836,2.00703910183211 +173230,"CC[C@H]([NH2+]CC[C@H](C)[S@](C)=O)c1c(F)cccc1Cl +",[C][C][C@H1][Branch1][=N][NH2+1][C][C][C@H1][Branch1][C][C][S@][Branch1][C][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],2.6507,0.82239452236,4.70807680482025 +102766,"CN(Cc1cccc(O)c1)C(=O)c1cccc(-c2noc(C3CC3)n2)c1 +",[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring1][=C],3.5918,0.742337619535,2.19865069528487 +82430,"C[NH+]1CCC(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1 +",[C][NH1+1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1],-0.8821,0.506680010609,3.13602030181999 +17200,"CC(C)c1nc(N2C[C@H](C)OC(C)(C)C2)sc1C(=O)[O-] +",[C][C][Branch1][C][C][C][N][=C][Branch2][Ring1][C][N][C][C@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][S][C][=Ring1][=C][C][=Branch1][C][=O][O-1],1.6337,0.855432666984,3.75615152233402 +247114,"CC(C)CCOc1cccc(NC(=O)c2cnccn2)c1 +",[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C],3.1538,0.872903454322,1.95011746658602 +199952,"[NH3+]CC(=O)N1CCCC(=O)C1 +",[NH3+1][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1],-1.5802,0.52891276718,3.41844802860492 +224920,"O=C(Nc1ccccc1)[C@H]1CCc2ccccc2N1C(=O)CCN1CCCC1=O +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][N][C][C][C][C][Ring1][Branch1][=O],2.9856,0.843349690256,2.66689491551751 +83043,"C[C@@H](O)C[C@@H](C)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 +",[C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1],2.7219,0.579936504099,2.9989575888654 +228799,"O=C1c2ccccc2C(=O)N1CCC[NH+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 +",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][NH1+1][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][P],1.8817,0.736733013512,3.69798142487141 +116972,"Cn1c([C@@H]2CCCN2C(=O)c2ccc3ncsc3c2)nc2ccccc21 +",[C][N][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],4.1603,0.517085096981,2.81996009074739 +34391,"COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NC4CCCCC4)CC3)[nH]c2c1 +",[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P][NH1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],4.1137,0.748002747687,2.86655706787937 +196104,"CCCN(C(=O)[C@H](C)[NH+](C)Cc1cc(C)on1)[C@@H]1CCS(=O)(=O)C1 +",[C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],-0.18808,0.754201497786,4.47020533636128 +91933,"C=CCc1cc(C(=O)Nc2ccccc2-n2ccnc2)cc(OC)c1OC +",[C][=C][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C],3.8703,0.626523109733,2.32993355424561 +128769,"CC(C)Nc1ncc(C(=O)N2CCC3=C(C2)[C@H](C2CCC2)N=N3)cn1 +",[C][C][Branch1][C][C][N][C][=N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=N][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1],3.0314,0.902951784771,3.65091162020543 +181145,"O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCCCCC1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][N][C][C][C][C][C][C][Ring1][#Branch1],3.5399,0.574411829541,2.0727910279252 +99522,"CCCc1cc(NC(=O)NCc2ccc(OC)c(O)c2)n(C)n1 +",[C][C][C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring2],2.4085,0.76306480106,2.28801477297383 +49920,"CN(C)c1ncccc1C(=O)N1CC=C(c2ccccc2Cl)CC1 +",[C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N],3.7305,0.828746965221,2.36818461394477 +148474,"CCOC(Cn1c(C)nc2ccccc21)OCC +",[C][C][O][C][Branch2][Ring1][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][C],2.74382,0.733584509596,2.29383262056205 +148395,"COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(Cc1cccc(O)c1)CC2 +",[C][O][C][=C][C][=Branch1][C][=O][N][C][=Branch2][Ring1][#Branch1][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring2][Ring1][O],3.047,0.612813292447,3.13924287562269 +49230,"COc1ccc(NC(=O)c2ccncc2Cl)cc1-n1nnnc1C +",[C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][N][N][=N][N][=C][Ring1][Branch1][C],2.28002,0.78129713585,2.25080588091309 +70796,"O=C(CNc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)Nc1ccc(F)c(Cl)c1 +",[O][=C][Branch2][Ring1][P][C][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],5.3938,0.420983983658,2.25382391827145 +20253,"CC[C@H](C)n1ncc(C(=O)NCc2sccc2C)c1C1CC1 +",[C][C][C@H1][Branch1][C][C][N][N][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][=C][Ring1][#C][C][C][C][Ring1][Ring1],4.03142,0.842573269699,3.10775202709729 +229750,"O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(N2CCCC2)cc1 +",[O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O],2.8785,0.460002465288,1.99688276657175 +175340,"Cc1ccc([C@](C)(O)CNC(=O)NCC2(c3ccc(F)cc3)CCC2)o1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][O][Ring2][Ring1][=Branch2],3.35572,0.725580227915,3.19967486807533 +94841,"CC(C)N(C[C@H]1C[C@@H]1C)C(=O)NC[C@@H]1COc2ccccc2O1 +",[C][C][Branch1][C][C][N][Branch1][Branch2][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],2.9024,0.900457063926,3.37898004942794 +235706,"COc1ccc(C[NH+]2CC[C@H]3[C@H](CCC(=O)N3CC3CCCCC3)C2)c(O)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][C][NH1+1][C][C][C@H1][C@H1][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch2],2.3769,0.816176630951,4.34198291727061 +50622,"C[C@H]1[C@H](c2ccccc2)OC[C@@H](C)N1C1CCSCC1 +",[C][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][C][C][N][Ring1][=N][C][C][C][S][C][C][Ring1][=Branch1],3.7325,0.799987417549,3.73878347569169 +1775,"O=C(NC[C@H]1CC[C@@H](C(=O)[O-])O1)c1ccc(Br)c(F)c1 +",[O][=C][Branch1][P][N][C][C@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2],0.6155,0.883814190954,3.42878242780048 +198314,"CN(C)C(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)cc1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],3.0944,0.827152358774,2.54402044134879 +207299,"CCOc1ccccc1CNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Ring1][#C],3.4246,0.795720368323,2.23489227194857 +172351,"CC(C)(C)NC(=S)N/N=C/c1cccnc1 +",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=S][N][/N][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1],1.6781,0.469618349111,2.4236348389847 +187274,"O=C(CN1C(=O)CCC1=O)NC[C@@H](O)c1ccc(C(F)(F)F)cc1 +",[O][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],1.004,0.791609948671,2.66457208792713 +114483,"CCCCOc1cccc(C(=O)Nc2nnc(-c3cccc(F)c3)o2)c1 +",[C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][N][=C][Ring2][Ring1][Branch1],4.3069,0.612816137941,2.04099933561751 +44298,"CN(C)C(=O)CNC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=C],2.2227,0.881608515663,2.07597700605661 +18114,"COC(=O)c1ccccc1NC(=O)N1CCC[C@H](C(=O)c2sccc2C)C1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][=C],3.96992,0.615158861813,2.6782124335671 +213094,"CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)CC1=O +",[C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][=O],3.0344,0.452096631183,2.92059664409341 +67517,"Cc1cccc(C[NH+]2CCC(c3nnc(Cn4ccnc4)n3C)CC2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][S][C][NH1+1][C][C][C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][Ring1][O][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2],1.33082,0.762900645459,3.61246876071872 +12095,"CCN(C(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O)C1CC1 +",[C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O][C][C][C][Ring1][Ring1],2.264,0.925930911328,3.0002318548822 +120984,"Cc1cc(NC(=O)CS(=O)(=O)C2CCCC2)ccc1C(=O)NC(C)C +",[C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C],2.42912,0.808544471906,2.31059580631239 +35927,"CCOC(=O)C1=NN(c2cc(F)cc(F)c2)[C@@H](C(=O)[O-])C1 +",[C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][S],0.2125,0.760528561046,3.34574831078473 +38509,"Cc1ccc(C)c(OCCCSc2ncccn2)c1C +",[C][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][O][C][C][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C][C],3.96306,0.44187489251,2.22112065369103 +65700,"O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1Cc2ccccc2S1 +",[O][=C][Branch1][#C][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],1.0067,0.89705840373,3.2283399115979 +18122,"CC(C)[NH+](CC(=O)NC[C@H]1CCS(=O)(=O)C1)CC(F)(F)F +",[C][C][Branch1][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Branch1][C][F][Branch1][C][F][F],-0.6071,0.711141796001,4.46711500808597 +230823,"CC(C)(CCO)CNc1cc(C#N)c2ccccc2n1 +",[C][C][Branch1][C][C][Branch1][Ring2][C][C][O][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][N],2.92698,0.86758583006,2.54769134484199 +25655,"Cc1cccc(NC(=O)/C=C/c2cc(F)cc3c2OCOC3)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],3.65252,0.85658435468,2.4112754373095 +24567,"CCc1c(C(=O)NCC(=O)[O-])nnn1-c1ccc(Cl)cc1Cl +",[C][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][N][=N][N][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],0.6162,0.874389158732,2.76817412641752 +173115,"C[C@@H]1CCCN(C(=O)[C@@H]2CSc3ccccc32)[C@H]1C[NH3+] +",[C][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@H1][Ring1][P][C][NH3+1],1.7449,0.908952170479,4.12798428540829 +244408,"CCC[C@@H]([NH2+][C@@H]1COc2ccccc21)C1CC1 +",[C][C][C][C@@H1][Branch1][#C][NH2+1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][Ring1][Ring1],2.2622,0.829438429824,4.14648313861095 +87836,"C=CCC[C@H](C)[NH+](C)Cc1ccoc1C +",[C][=C][C][C][C@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C],1.95742,0.711352958202,4.69292014691482 +31033,"O=C(C[C@H]1CCC[NH+]1Cc1cccc2cn[nH]c12)c1cccs1 +",[O][=C][Branch2][Ring1][#Branch1][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],2.4447,0.707472649745,4.40688956457662 +159310,"Cc1c(C(=O)NNC(=O)NC[C@H]2CCCO2)sc2ccc(F)cc12 +",[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1],2.47182,0.742913298869,2.84723791110847 +166124,"Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(Cl)cc1C)C2 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P],4.61234,0.837102589052,2.61362335367226 +136623,"Cc1cc(C)cc(-n2c(SCC(=O)Nc3nnc(C(C)C)o3)nc3ccccc3c2=O)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][=C][Ring2][Ring1][#C],4.23974,0.332867820137,2.49091558854978 +191479,"CCCN(CC1CC[NH2+]CC1)C(=O)c1ccc(O)c(Cl)c1 +",[C][C][C][N][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2],1.8712,0.877567206932,3.28862171691196 +147248,"O=C([O-])[C@@H]1CCCN(C(=O)c2cc(Br)c[nH]2)C1 +",[O][=C][Branch1][C][O-1][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][Ring1][=C],0.3793,0.876446520609,3.28842137125419 +170974,"Cc1ccncc1NC(=O)N1CCN(C(=O)OCC(C)C)CC1 +",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Ring1][=N],2.33212,0.928460745745,2.18718015758922 +59566,"C[NH+]1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[NH+](Cc2ccccn2)C3)C1 +",[C][NH1+1][C][C][C][C@H1][Branch2][Ring2][#Branch2][C][O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][P],2.683,0.568455968344,4.89521061887712 +220683,"Cc1cccc(OCC(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)c1 +",[C][C][=C][C][=C][C][Branch2][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][C][=N][C][Branch1][C][O][=C][N][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring2][C],3.72202,0.42444725659,2.6379232021648 +297,"CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +",[C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][C][C@@H1][C@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C],3.202,0.783169696408,4.24759567954087 +234498,"COC(=O)c1sc2[nH]c(C[NH+]3CCN(c4ccc(C(C)=O)cc4)CC3)nc(=O)c2c1C +",[C][O][C][=Branch1][C][=O][C][S][C][NH1][C][Branch2][Ring1][O][C][NH1+1][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][Ring1][#C][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C],1.18732,0.461738869562,3.59676630307189 +65664,"O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)SCC(=O)N2Cc1ccco1 +",[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][O][Ring1][Branch1],3.6574,0.821028253349,3.14805426942817 +138364,"O=C1c2ccccc2C[C@H]1CC(F)F +",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][C][Branch1][C][F][F],2.6968,0.707176786914,2.95750910039848 +157552,"CC[NH+](C)C[C@H]1CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1 +",[C][C][NH1+1][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F][C][Ring2][Ring1][C],1.8412,0.841475989712,3.93410567901247 +24297,"C[NH+]1CCN([C@H](CNC(=O)Nc2ccccc2)c2ccsc2)CC1 +",[C][NH1+1][C][C][N][Branch2][Ring1][#Branch2][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring2][Ring1][#Branch1],1.4412,0.77582915103,3.59496180897531 +222484,"N#CCOc1ccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)cc1 +",[N][#C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],2.95878,0.80670610374,2.492051405625 +79349,"Cn1nc(C(=O)[O-])cc1C1CC1 +",[C][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1],-0.339,0.623652520578,3.27301031140784 +229490,"Cc1ncccc1Oc1ccc(C[NH3+])cc1 +",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2],1.92422,0.855015021319,2.53171870946204 +100134,"CCCC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2c(C)noc2C)c1 +",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],3.91274,0.715356886247,2.68984728368463 +208251,"CCc1cc(CNC(=O)[C@H](C)NS(=O)(=O)c2cnn(C)c2)on1 +",[C][C][C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][N][=Ring2][Ring1][Branch1],-0.0463,0.750446033966,3.02988240433275 +198720,"O=C(CO/N=C/c1cccs1)NCc1cccc(Cl)c1 +",[O][=C][Branch1][N][C][O][/N][=C][/C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.0684,0.650598694111,2.2309592967177 +226985,"CC[C@@H]1CN(C(=O)CN(C)C(=O)c2cccs2)CC[C@H]1c1ccccc1 +",[C][C][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8624,0.776124220103,3.02932960514619 +40921,"CC1CC[NH+](C2CCC([NH2+]Cc3cn(C)nc3-c3ccccc3)CC2)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][P][C][C][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2],1.7765,0.835629923498,4.30235108355175 +42179,"Cc1ccc(C(=O)NCc2ccc(CN3CCc4ccccc43)cc2)c(=O)[nH]1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][S][C][=Branch1][C][=O][NH1][Ring2][Ring1][O],3.17602,0.71159133431,2.15638190363702 +146635,"Cc1ccc([C@H](C)NC(=O)c2csc(C#CCN)c2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch1][C][#C][C][N][=C][Ring1][=Branch2][S][Ring2][Ring1][Ring1],2.91922,0.849298787152,3.24502023993717 +205841,"CCc1ccc([NH+]2CC[NH2+]C[C@@H]2CC)cc1 +",[C][C][C][=C][C][=C][Branch1][O][NH1+1][C][C][NH2+1][C][C@@H1][Ring1][=Branch1][C][C][C][=C][Ring1][=C],0.121,0.741118546999,5.43820934308726 +240981,"COc1cccc(NC(=O)CCN2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][N][Ring1][=C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=C],2.4301,0.665776573274,2.8273448133153 +139467,"Cc1cnn(Cc2ccc(Br)cc2F)c1 +",[C][C][C][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=Ring1][=C],3.14142,0.807419660681,2.11862103089183 +109450,"COc1ccc2oc(C(=O)N[C@@H]3CCCCNC3=O)c(C)c2c1 +",[C][O][C][=C][C][=C][O][C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][=C][Branch1][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1],2.14832,0.91216945324,2.73423290306479 +21812,"Cc1ccc([C@H]2CCC[NH+]2Cc2cnc3ncccn23)s1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring2],2.01922,0.806735911952,4.71641845947329 +182906,"CCc1noc(CC)c1CNC(=O)CCc1nc(C)no1 +",[C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1],1.73982,0.841328821323,2.74236513281809 +244058,"CC/C(=N\NC(=O)Cn1nc(C)cc1C)c1ccccc1 +",[C][C][/C][=Branch2][Ring1][Ring1][=N][\N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.43044,0.676805173104,2.2082462279941 +79321,"Fc1ccc(COc2ccccc2C[NH2+]C2CC2)cc1 +",[F][C][=C][C][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1],2.6305,0.856408298777,2.71946115348162 +863,"C[C@H](NC(=O)N1CCCC[C@@H]1C1OCCO1)c1cccc(-n2ccnc2)c1 +",[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O],2.8703,0.891679138401,3.33852520644499 +124797,"COc1cc(Cl)c(C)cc1NC(=O)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1 +",[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],0.87512,0.792444718912,4.01271716423886 +62889,"CN(C)C(=O)CCC[NH+](C)C1CCC(=O)CC1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1],-0.1188,0.751776346755,4.30653085677329 +119864,"C[C@@H](NC(=O)c1ccc(-n2ccnn2)cc1)c1nc(C(C)(C)C)no1 +",[C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2],2.4388,0.782813393091,2.99463518621688 +163897,"Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n1N +",[C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][N],3.05742,0.490783894858,3.11358739144986 +53234,"CC1(C)C[C@H](C[NH+]2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)CCO1 +",[C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][Ring1][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring1][C][C][O][Ring2][Ring1][O],2.0743,0.865567721382,4.65012479761249 +28667,"O=S(=O)([N-]c1cn[nH]c1-c1ccccn1)c1ccc2ccccc2c1 +",[O][=S][=Branch1][C][=O][Branch1][P][N-1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.019,0.580846439904,3.03566535630309 +12001,"COCC(=O)N[C@H]1CCCc2nc(C)ncc21 +",[C][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][Ring1][O],0.92502,0.858566825599,2.89941484506761 +98367,"CCOC(=O)C1CCN(S(=O)(=O)[C@@H]2CON(C)[C@@H]2c2ccc(Cl)cc2Cl)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][O][N][Branch1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][#Branch1],2.885,0.636236528167,3.45002878246631 +58962,"CNC(=O)c1cc(NC(=O)C(=O)NCCC[NH+]2CCCC[C@H]2C)ccc1F +",[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][F],0.0874,0.428260781029,3.97798800683448 +193956,"CCO[C@@H]1C[C@@H](NC(=O)N(C)Cc2nc(CC)no2)C12CCC2 +",[C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][Branch1][Ring1][C][C][=N][O][Ring1][#Branch1][C][Ring1][P][C][C][C][Ring1][Ring2],2.1211,0.870788109191,4.10666770619734 +163611,"CN1C(=O)[C@H](CC(=O)[O-])S/C1=N\N=C\c1ccc(O)cc1O +",[C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][S][/C][Ring1][#Branch2][=N][\N][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],-0.4985,0.590881125781,3.81135258195227 +110011,"COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)nn3C(C)C)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O],2.82042,0.770411308435,2.27076165229046 +47013,"COc1ccccc1NC(=O)c1ccc(Cn2cnc3ccccc3c2=O)o1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][Ring1][P],3.2987,0.568342828341,2.05466395491907 +242143,"O=C1CCCN1C[C@H]1CCCCN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12 +",[O][=C][C][C][C][N][Ring1][Branch1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][#Branch1],2.3819,0.859582297064,3.2640714377219 +15186,"C[C@H](O)[C@H]1CCC[NH+](CC(=O)NNC(=O)c2ccccc2)C1 +",[C][C@H1][Branch1][C][O][C@H1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],-0.8767,0.571639437978,4.18184066527858 +65213,"C[C@H](Cn1cccn1)[NH2+]Cc1cc(-c2ccccc2Cl)on1 +",[C][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][NH2+1][C][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][N][=Ring1][N],2.3436,0.759680636937,3.66761969733689 +45657,"C[C@@H]([NH2+]C[C@@H]1CCCO1)c1cc(F)ccc1O +",[C][C@@H1][Branch1][#Branch2][NH2+1][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O],1.3347,0.843042391914,3.98430370376009 +31652,"Cc1n[nH]c(C)c1NC(=O)N[C@H](CO)c1ccc(Cl)cc1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.53504,0.698208243165,2.71462202291651 +221641,"Cc1cc(I)ccc1NC(=O)[C@]1(C)CC1(Cl)Cl +",[C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl],4.12202,0.580613565769,2.90837210031236 +225397,"CCCOC(=O)c1ccc(NC(=O)c2snnc2CC)cc1 +",[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][C][C][=C][Ring1][S],2.9196,0.82078380794,2.1115231090478 +78223,"C[C@H]1COCCN1C(=O)NCc1cc2ccccc2o1 +",[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],2.3631,0.915064785339,2.73116687692088 +132509,"N#CCNC(=O)C[NH+]1CCC[C@H]1C1CCCCC1 +",[N][#C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],0.25378,0.719886747441,4.62346970767476 +154793,"CC[C@@H](C)[NH+](CC)Cc1nc2cc(N)ccc2o1 +",[C][C][C@@H1][Branch1][C][C][NH1+1][Branch1][Ring1][C][C][C][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],1.6133,0.797331776538,4.34968331714222 +17035,"CC(C)(C)NC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 +",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],2.0903,0.770476581001,3.38461209648839 +216800,"O=C(COc1ccc2c(c1)CCC2)NCCNC(=O)c1ccccc1 +",[O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1003,0.763004996499,1.85072289054967 +37846,"CC(C)(C)[C@@H](CS)CN1CC[NH+](C(C)(C)C)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][S][C][N][C][C][NH1+1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2],1.5775,0.748216782062,4.74658658201766 +120291,"Cc1ccc(CN2C(=O)/C(=C/c3c(NCc4ccco4)nc4ccccn4c3=O)SC2=S)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][N][=C][/C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][P][=O][S][C][Ring2][Ring1][=Branch2][=S][C][=C][Ring2][Ring1][P],4.60942,0.299745953071,2.62352834517027 +30544,"COc1cccc(-c2noc([C@@H](C)NC(=O)NCC3([O-])CCC3)n2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O-1][C][C][C][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][#Branch1],1.3884,0.826618645915,3.25508134006303 +13056,"Clc1ccnc(C[NH+]2CCC(C[NH+]3CCCC3)CC2)c1 +",[Cl][C][=C][C][=N][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1],0.2086,0.834584245505,5.08243678626497 +88312,"CCO[C@H](CC)C(=O)N(C)C1CCN(c2cccc(F)c2)CC1 +",[C][C][O][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=N],3.068,0.79722415133,2.80460654581627 +175674,"COC(=O)Cn1c(=O)oc(=O)c2cc(Cl)ccc21 +",[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N],0.7811,0.765433488996,2.2042728828208 +109198,"Cc1c(NCC(=O)N[C@H](C)c2ccccc2)cccc1C(N)=O +",[C][C][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][N][=O],2.38322,0.765973961976,2.26790798812396 +47017,"CCOC(=O)N[C@H](C(=O)N1CCN([C@H](C#N)C(C)C)CC1)C(C)C +",[C][C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C@H1][Branch1][Ring1][C][#N][C][Branch1][C][C][C][C][C][Ring1][N][C][Branch1][C][C][C],1.44948,0.800058055776,3.17590550283263 +137586,"Cc1ccc(C)c(OCC(=O)N/N=C/c2ccsc2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][/N][=C][/C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][Ring1],2.89404,0.673605897685,2.17728178729427 +94436,"Oc1cc(Br)c(O)cc1Br +",[O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][=C][Ring1][Branch2][Br],2.6228,0.707589022003,2.53610486963409 +180391,"CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@]1(C)CC1(Cl)Cl +",[C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl],3.0001,0.791710693715,2.97432159013695 +200737,"COc1cccc([C@@H]2CN(Cc3c(Cl)nc4ccccn34)CCO2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C@@H1][C][N][Branch2][Ring1][C][C][C][=C][Branch1][C][Cl][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][C][O][Ring1][P][=C][Ring2][Ring1][#Branch1],3.5698,0.697833789217,2.8838126843352 +225991,"Cc1ccccc1[C@H]([NH2+][C@H](C)c1nccs1)C(C)C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=N][NH2+1][C@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C],3.47322,0.86988599281,3.94949782161241 +223451,"CCc1noc(Cn2cnc3c4cc(OC)ccc4n(CC(=O)Nc4cc(C)cc(C)c4)c3c2=O)n1 +",[C][C][C][=N][O][C][Branch2][Branch1][Ring1][C][N][C][=N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O][=N][Ring2][Ring2][C],3.60904,0.363955952554,2.69546751670312 +204164,"O=C(CN1C(=O)c2ccccc2C1=O)OCc1csc(-c2ccccc2)n1 +",[O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O],3.1495,0.496596663402,2.06844608018122 +71012,"CC[C@H](Sc1nc2ccccc2[nH]1)C(N)=O +",[C][C][C@H1][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][N][=O],1.9189,0.79987426499,2.70418077703692 +6449,"CC(C)C1C[NH+](C[C@H]([NH3+])[C@H](C)O)C1 +",[C][C][Branch1][C][C][C][C][NH1+1][Branch1][O][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][C][O][C][Ring1][#Branch2],-1.8516,0.506009402655,5.78078666213815 +12197,"COc1ccc([C@H](CC(=O)N(C)[C@H]2CCC[C@H](C)C2)NC(C)=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][#Branch1],3.2996,0.844743080157,3.13621256196185 +242632,"Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)Nc1nccs1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],3.63224,0.864294787025,3.09914950502919 +180723,"CCN(Cc1ccc(Cl)s1)C(=O)CCc1cccs1 +",[C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][S][Ring1][Branch1],4.4443,0.738279176813,2.28282586660144 +115875,"Cc1cc(C(=O)N(CC2CC[NH2+]CC2)C2CC2)no1 +",[C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring2][Ring1][C],0.56102,0.880770974147,3.64414381531939 +169539,"C[NH+](CCNC(=O)CCC(F)(F)F)C1CCCCC1 +",[C][NH1+1][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][C][Ring1][=Branch1],1.2925,0.764268301186,4.02565467716577 +175223,"COC(=O)[C@H](C)Oc1ccc(C[C@@H](C)[NH3+])nc1 +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][NH3+1][N][=C][Ring1][#Branch2],0.1948,0.76307233707,3.61640838603434 +99413,"CC[C@@H](NC(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccc(OC)cc1 +",[C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.2262,0.774432711121,2.57604281897117 +229226,"CC1(C)CN(C(=O)c2cc[nH]n2)CCO1 +",[C][C][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][O][Ring1][=C],0.6607,0.752119627194,3.09316938254018 +34552,"Cc1ccc(NC(=O)[C@@H]2CCC[NH+](Cc3cc[nH]n3)C2)nc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][N][N][=C][Ring2][Ring1][Branch1],0.54672,0.786648746056,4.57123788295244 +92586,"C=CCn1c([S-])nc2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O +",[C][=C][C][N][C][Branch1][C][S-1][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=O],2.7578,0.389806687124,2.58970044407095 +25696,"CC1(C)CCCC[C@H]1NC(=O)[C@H]1Cc2ccccc2CN1 +",[C][C][Branch1][C][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2],2.7859,0.872238939074,3.28295458850555 +123763,"N#Cc1ccc(N(C(=O)c2cnc(C3CC3)s2)C2CC2)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][N][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2],3.70138,0.84089970742,2.62926653336542 +41397,"CCC1CCC([NH3+])(c2nnc3ccncn23)CC1 +",[C][C][C][C][C][C][Branch1][C][NH3+1][Branch1][=C][C][=N][N][=C][C][=C][N][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S],1.1617,0.874939020045,3.5402583254002 +207785,"Cc1cc(/C([O-])=C(\C#N)C(=O)c2nccn2C)c(C)cc1Br +",[C][C][=C][C][Branch2][Ring1][=Branch1][/C][Branch1][C][O-1][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][=C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][Br],2.27732,0.36512001112,3.30329832459223 +168642,"Cn1cccc1C[NH+]1CCC[C@H]1C(=O)Nc1nccs1 +",[C][N][C][=C][C][=C][Ring1][Branch1][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],0.6676,0.885237199364,4.52577148495023 +241209,"O=C(C=C1CCSCC1)NCCC(=O)Nc1ccccc1 +",[O][=C][Branch1][#Branch2][C][=C][C][C][S][C][C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5848,0.820063379672,2.48135686128967 +110643,"O=C(Cc1cccc(F)c1F)NCCOCC1CC1 +",[O][=C][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][C][O][C][C][C][C][Ring1][Ring1],2.0501,0.772883075585,2.1098109173997 +16005,"Cc1cc(N2CCN(c3ccc(F)cc3)CC2)n2ncnc2n1 +",[C][C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][=Branch1],1.89842,0.727638104113,2.27857123106798 +99651,"Cc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][#C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][O],3.65374,0.778638491894,3.12774972987333 +191193,"CC[C@H]1C[NH2+]CC[C@H]1c1cccc2c1OC(C)(C)C2 +",[C][C][C@H1][C][NH2+1][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1],2.477,0.867613462369,4.39128862954661 +76133,"CNC(=O)CC1CCN(c2ccc(S(=O)(=O)NC)cn2)CC1 +",[C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][Ring1][O][C][C][Ring1][P],0.3422,0.83255808395,2.31489334457642 +61538,"CC(C)c1[nH+]ccn1CCC(=O)Nc1ccc(Cl)c(C[S@](C)=O)c1 +",[C][C][Branch1][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][C][S@][Branch1][C][C][=O][=C][Ring1][O],2.9863,0.807756885377,3.91343797281147 +154330,"COc1cc(C[NH2+]C(C)C)cc(I)c1OCC#N +",[C][O][C][=C][C][Branch1][Branch2][C][NH2+1][C][Branch1][C][C][C][=C][C][Branch1][C][I][=C][Ring1][N][O][C][C][#N],1.67398,0.791144148049,3.48666974310338 +6133,"Cc1ccc(=O)n(CC(=O)N2Cc3nc4c(C)c(-c5cccs5)nn4c(O)c3C2)n1 +",[C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][O][C][Branch1][C][O][=C][Ring1][S][C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=N],1.87934,0.54385373591,3.06399222278344 +70390,"CC[C@@H](C)C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 +",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P],3.6437,0.795192149579,2.06774831834829 +164397,"CCOc1nnc(CSc2cc3c(cc2Cl)OCCO3)s1 +",[C][C][O][C][=N][N][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2][S][Ring2][Ring1][C],3.6537,0.751065198209,2.74660377175626 +74942,"O=C1C[C@H](c2cc(=O)[nH]c(NCCc3cnccn3)n2)CN1c1ccc(F)cc1 +",[O][=C][C][C@H1][Branch2][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][N][N][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][S][C][N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.8741,0.665797771378,3.25263997046256 +74389,"COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][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],2.7267,0.491784245949,3.21631141272312 +180796,"Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1ccc(N(C)C)c(Cl)c1 +",[C][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch2],3.34752,0.860951907727,2.58405123617664 +238043,"O[C@H](Cc1ccc(F)c(F)c1)c1cccc(C(F)(F)F)c1 +",[O][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],4.2597,0.805894497891,2.43260418123007 +199450,"CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(C)cc(C)c2)cn3C2CC2)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring2][P][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][N][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][S],3.06944,0.604326865528,3.36454659849589 +141106,"Cc1cc(C(=O)N2CCN(Cc3ccncc3Cl)CC2)c(C)o1 +",[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1],2.90284,0.859070384667,2.22339610433478 +101621,"CCOC(=O)c1c(C(=O)c2ccsc2)cnn1C +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=N][N][Ring1][N][C],1.8893,0.628560010648,2.50333296445345 +176299,"O=C(CSC1=NC(=O)/C(=C\c2ccccc2)S1)Nc1ccccc1Br +",[O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],4.7913,0.673815175573,2.28345892848433 +191211,"Cc1n[nH]c(C)c1CCC(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],2.74274,0.883360240105,3.12027196210865 +239629,"O=[N+]([O-])c1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1],3.889,0.520983771171,1.94076951103291 +5536,"C[C@H]1CN(CC(=O)Nc2nccs2)C[C@@H](C)S1 +",[C][C@H1][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C@@H1][Branch1][C][C][S][Ring1][S],1.9074,0.917424600625,3.28705466529855 +216103,"CC1=NN(c2ccccc2)C(=O)[C@]12C[C@H]2c1ccccc1 +",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@][Ring1][N][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.583,0.8044346123,3.44391483470864 +13935,"CCn1c(SC)nnc1[C@H]1CCCN(Cc2ccccc2)C1 +",[C][C][N][C][Branch1][Ring1][S][C][=N][N][=C][Ring1][#Branch1][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],3.3995,0.77609447471,2.58047811079842 +101931,"Cc1c(C[NH2+]CC2(CC(C)C)CCCC2)cnn1C +",[C][C][=C][Branch2][Ring1][Ring1][C][NH2+1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=Branch2][C][=N][N][Ring1][P][C],2.39842,0.841242205515,3.6697055472981 +28065,"CCc1nn(C)cc1C[NH2+]C/C=C/c1ccccc1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][NH2+1][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],1.7593,0.791071456837,3.35675188058745 +97450,"COCCCCS(=O)(=O)Cc1cccc(Br)c1C +",[C][O][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C],3.09892,0.710346677841,2.33695294561515 +72353,"Cc1nc([C@@H](NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c2ccccc2)n[nH]1 +",[C][C][=N][C][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring2][Ring1][#Branch2],2.39764,0.493289160665,2.97978287891123 +67291,"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=N][N][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][Ring2][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],3.4267,0.527621272787,2.77659522103468 +39430,"Cc1nc(-c2cccs2)sc1C(=O)N1CCN(c2ccc(-c3cccnc3)nn2)CC1 +",[C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N][C][C][Ring2][Ring1][C],3.99442,0.45335062604,2.49550066049166 +213693,"CCOC(=O)CCn1c([C@H](C)Cl)nc2cccnc21 +",[C][C][O][C][=Branch1][C][=O][C][C][N][C][Branch1][=Branch1][C@H1][Branch1][C][C][Cl][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][N],2.6843,0.621854166877,2.76827886495186 +214608,"CC(C)c1cc(N[C@H](C)c2nc(-c3ccccn3)no2)n2nccc2n1 +",[C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][N][N][=C][C][=C][Ring1][Branch1][N][=Ring2][Ring1][#Branch1],3.4708,0.576485952568,3.24407779115225 +176368,"O=c1c2cc(F)ccc2ncn1C[C@@H]1C[NH2+]CCO1 +",[O][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][=C][N][Ring1][O][C][C@@H1][C][NH2+1][C][C][O][Ring1][=Branch1],-0.5022,0.82651232754,3.82207956689143 +158724,"CCC[NH+]1CCN(C(=O)C[NH+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)CC1 +",[C][C][C][NH1+1][C][C][N][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][NH1+1][C][C][=C][Branch2][Ring1][Branch2][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][=N][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N],0.29824,0.71853581997,4.83417151090896 +13765,"CCCN[C@]1(C#N)CCC[C@H](Sc2ccccc2C)C1 +",[C][C][C][N][C@][Branch1][Ring1][C][#N][C][C][C][C@H1][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S],4.2917,0.841497548997,3.48588692540814 +134963,"Cc1cc2nc(CSc3nncn3-c3ccccc3)c(=O)[nH]c2cc1C +",[C][C][=C][C][N][=C][Branch2][Ring1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][C],3.41294,0.551002577978,2.43676118177135 +98073,"C=CC[C@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1 +",[C][=C][C][C@H1][Branch2][Ring1][Ring2][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.7252,0.458499479736,2.77706190244658 +211306,"O=C(CN[C@H](C1CCCC1)C(F)(F)F)N1CCC[C@H](C(F)(F)F)C1 +",[O][=C][Branch2][Ring1][Branch1][C][N][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],3.498,0.761169558248,3.52697513301014 +48742,"CCOc1ccc2c(c1)[C@@H]([NH2+]CCN1C(=O)CCC1=O)CCO2 +",[C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][#C][NH2+1][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][O][Ring1][P],0.6213,0.794838108126,3.6979393473897 +28779,"CCC(C)(C)NC(=O)[C@@H](C)N1CCN(Cc2nccn2C(F)F)CC1 +",[C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][C][Ring1][#C],2.0891,0.815291477987,3.05619774601003 +162616,"CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl],2.6001,0.802324771991,2.73196884194234 +117177,"CC(=O)N1CCc2nc([C@H]3CCN(C(=O)c4cc(C(C)(C)C)n[nH]4)C3)ncc2C1 +",[C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch2][Ring1][S][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][Ring1][S][=N][C][=C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][#Branch2],2.0315,0.842086878396,3.37380559927819 +65870,"CC(C)[C@@H](NCC(=O)NC1CC1)c1ccccc1 +",[C][C][Branch1][C][C][C@@H1][Branch1][=N][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2519,0.809883758699,2.30601695844973 +239016,"C[C@H]1[C@@H](C)SCCN1C(=O)c1cn(Cc2cccnc2)nn1 +",[C][C@H1][C@@H1][Branch1][C][C][S][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N],1.6874,0.868706246969,3.45370883075464 +179243,"C[C@@H]1C[C@@H](C)CN(c2nnc(SCc3ccccn3)n2Cc2ccco2)C1 +",[C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][#Branch2],4.089,0.575397815322,3.24941381403993 +27342,"Cc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1ccc([C@H]2C[C@@H]2C)o1 +",[C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][=Branch2],2.63102,0.881693483289,3.08696264053016 +30637,"O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1F +",[O][=C][Branch2][Ring1][Branch2][N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.3969,0.499449044488,1.95792807245961 +194838,"CC(C)[C@@H](CNC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1)C(=O)[O-] +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][#Branch2][C][=Branch1][C][=O][O-1],-0.5907,0.74034712527,4.97720102696639 +134314,"CSc1ccccc1C(=O)N1C[C@@H]([NH3+])Cc2ccccc21 +",[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],2.2219,0.866759170934,3.16129361442845 +157698,"O=C(NC[C@@H]1CCC[NH+]2CCCC[C@H]12)C(=O)Nc1ccc(C(F)(F)F)nc1 +",[O][=C][Branch1][P][N][C][C@@H1][C][C][C][NH1+1][C][C][C][C][C@H1][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2],1.0025,0.689550925331,4.48145680003301 +149911,"Cc1sc(C(=O)[O-])cc1Br +",[C][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Ring1][Branch2][Br],1.18252,0.721273416306,3.37961256194179 +216714,"CC(=O)Nc1cccc(NC(=O)C(=O)c2cnn(-c3ccccc3)c2)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=C][Ring2][Ring1][=Branch1],2.6521,0.545510717081,2.0903831277173 +74355,"COc1ccc([C@H](C#N)N2CCO[C@H](C)C2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch1][P][C@H1][Branch1][Ring1][C][#N][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C],1.98918,0.845871355101,3.19866060961866 +28159,"Cc1nc(C2(NC(=O)[C@@H](C)Oc3ccccc3)CCCCCC2)no1 +",[C][C][=N][C][Branch2][Ring1][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][Branch2],3.51122,0.821562142437,2.87524276863446 +238695,"C/C=C(\C)C(=O)N1CCSC[C@@H]1CC(=O)OC +",[C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][S][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C],1.4597,0.572735361883,3.34372650894721 +242222,"C[C@H]1C[NH2+]CC[C@@H]1NC(=O)CC(F)(F)F +",[C][C@H1][C][NH2+1][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F],0.0268,0.703136579482,4.60970062533883 +164869,"CC(C)=CCC/C(C)=C/C[NH+]1CCc2nc[nH]c2[C@@H]1C(=O)[O-] +",[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][NH1+1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O-1],0.3344,0.761056829524,5.18714168969898 +144755,"C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O +",[C][C@][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][S][=O],1.9027,0.557384897984,3.07388800949622 +223378,"C[C@H](C(=O)N1CCOCC1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 +",[C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][C][Ring1][#Branch1][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C],1.6504,0.779044060177,3.77689985288617 +184105,"Cc1ccc(CNC(=O)Nc2ccc(N3CCNC(=O)C3)[nH+]c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][NH1+1][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch2],1.06702,0.788308258058,3.0614396977151 +69940,"O=S(=O)(CC1CCC1)N1CCN(S(=O)(=O)CC2CCC2)CC1 +",[O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][=C],0.8638,0.723184095014,2.48516796174722 +160116,"O=C(Nc1cccc(-c2n[nH]c3c2CCC3)c1)c1ccc2ccccc2n1 +",[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring1][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],4.3659,0.549736151443,2.25448269260725 +45625,"C#CCN(CC#C)CCCS(=O)(=O)CC +",[C][#C][C][N][Branch1][Ring2][C][C][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C],0.3796,0.603075766777,3.21285388803469 +166832,"CC[NH+](CC)C[C@H]1CCN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C@H1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1],0.40908,0.773892056463,3.80616634722978 +95440,"C[C@@H]1CN(C(=O)Cn2cc(SCc3cccc(C(F)(F)F)c3)c3ccccc32)C[C@@H](C)O1 +",[C][C@@H1][C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#C],5.5882,0.452262495029,3.19975424893085 +133660,"C[C@H](O)[C@@H]1CCCC[NH+]1Cc1ccc(OC(F)F)c(Cl)c1 +",[C][C@H1][Branch1][C][O][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][O],2.2596,0.874302111836,4.52391899304012 +127292,"Cc1ccc([C@H](C)NC(=O)C2CCN(C(=O)c3cnoc3C)CC2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][F],3.16014,0.88076255059,2.75783826352661 +49061,"COc1cccc([C@H](CO)Nc2ccc(-n3ccc(C)n3)nn2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C@H1][Branch1][Ring1][C][O][N][C][=C][C][=C][Branch1][O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][N][=N][Ring1][N][=C][Ring2][Ring1][=Branch1],2.12482,0.724724145725,2.93550510567861 +169105,"Cc1cc(OC(C)(C)C)ccc1N +",[C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][O][N],2.75452,0.668999651965,1.97771350566493 +2053,"CCOc1cc(CN2CC[NH+]3CCCC[C@@H]3C2)ccc1OC +",[C][C][O][C][=C][C][Branch1][S][C][N][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][Ring1][P][O][C],1.3469,0.898932285827,4.00447802718321 +68580,"CCc1ccccc1[N-]S(=O)(=O)CC +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][C],2.6039,0.7676554243,3.44117370310104 +157563,"CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c1 +",[C][C][C][=C][C][=C][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1],3.4825,0.853796421948,2.72880476124692 +53249,"O=C(Nc1ccccc1N1CCOCC1)c1c[nH]c2ccccc2c1=O +",[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.617,0.759930712348,2.02036329513168 +97870,"CCC(CC)[S@@](=O)[C@@H](C)CC(=O)OC +",[C][C][C][Branch1][Ring1][C][C][S@@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][O][C],1.8753,0.645917676999,3.82046770761167 +8999,"COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1nccs1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],2.6006,0.852140440318,1.95549290335264 +146419,"Cc1ccc(-c2nnc([C@H](C)Sc3nnc(N)s3)o2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][S][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2],3.33202,0.723974033102,2.87847207596691 +243721,"C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)/N=c2/sccn2C)cc1 +",[C][C@@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][/N][=C][/S][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][#C],2.996,0.801797532302,3.21390437930411 +147547,"CC[C@H](C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccccc1 +",[C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.361,0.599628339577,2.78713131298177 +85874,"Clc1ccc(N2CCN(c3nc(-c4ccncc4)nc4c3CCC4)CC2)nc1 +",[Cl][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][N][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][O],3.4023,0.666884920057,2.40973228979705 +223968,"O=c1[nH]c(Cn2ncc(Cl)c(Cl)c2=O)nc2c1oc1ccccc12 +",[O][=C][NH1][C][Branch1][P][C][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O][=N][C][=C][Ring1][S][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.5811,0.589432712606,2.72172782661445 +246178,"Cn1c(C(=O)N2CCCCC2)cc2c(F)cccc21 +",[C][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C],2.9435,0.766490131682,2.05712330249888 +231851,"CC(C)C[C@H](CNC(=O)c1cc2c([nH]c1=O)CCCC2)N1CCOCC1 +",[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1],1.7304,0.815441721064,3.05276977452023 +120998,"O=C(NCc1cccc(Cl)c1)C1=NO[C@H](Cc2noc(-c3cccc(Cl)c3)n2)C1 +",[O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][O][C@H1][Branch2][Ring1][=Branch1][C][C][=N][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][N][C][Ring2][Ring1][C],4.0472,0.613188851657,3.01868282760542 +93168,"COc1ccc(NC(=O)N[C@H](C)Cc2ccco2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2],3.0495,0.850202462338,2.43339392190264 +215747,"C[C@H]1C[C@@H](C)CCN(C(=O)C(=O)Nc2cccnc2Cl)C1 +",[C][C@H1][C][C@@H1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][Ring2],2.5681,0.638975548185,2.97900938956656 +131769,"COc1ccc(/C=C2\SC(=O)N(CC(N)=O)C2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][\S][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C],1.2168,0.85278021621,2.03529873245437 +294,"C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1COCCO1 +",[C][C@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1],1.1913,0.683511548261,3.54538538641782 +123154,"CC(C)OC(=O)COc1ccc(F)cc1F +",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.2952,0.745595931633,1.83188264350576 +70124,"O=C(NC1CCCCC1)NC1C[C@@H]2CCC[C@H](C1)[NH2+]2 +",[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH2+1][Ring1][#Branch1],1.2652,0.700435743396,4.9949636358542 +7005,"N#CCCN(Cc1cc(Cl)ccc1N)c1ccccc1 +",[N][#C][C][C][N][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.84248,0.822546690758,2.17666235409589 +72990,"CC(=O)Nc1cc(N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][/N][=N][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.5508,0.378235240053,2.39335563965838 +159186,"COC(=O)c1ccc(C(=O)N[C@H]2CC[C@@H]3CCCC[C@@H]3C2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],3.5619,0.846797294093,2.82057108963773 +218553,"Cc1ccc(NC(=O)C(=O)Nc2ccc(C[NH+]3CCCC[C@@H]3C)cc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch2],2.52952,0.727219657468,3.63434979704427 +55454,"O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@H](c2nc3ccccc3s2)C1 +",[O][=C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][Ring1][=C][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C],5.3259,0.334177297648,3.02221036435515 +134624,"CCn1cc(NC(=O)NC[C@@H](C)[NH+]2CCCC2)cn1 +",[C][C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=N][Ring1][P],0.0917,0.72628411602,4.20548534777721 +147591,"Cc1cccc2cc([C@@H]3NC(=O)[C@H]4CCCCN43)c(Cl)nc12 +",[C][C][=C][C][=C][C][=C][C][Branch1][P][C@@H1][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][Ring1][#Branch2][=C][Branch1][C][Cl][N][=C][Ring2][Ring1][Branch1][Ring1][P],3.17952,0.810241566864,3.37616377580958 +108096,"COc1ccc2oc(C[NH2+][C@H](CC(F)(F)F)c3ccc(F)cc3)cc2c1 +",[C][O][C][=C][C][=C][O][C][Branch2][Ring1][#Branch2][C][NH2+1][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],4.3376,0.63025372899,3.56744425690567 +221419,"CCOc1ccc(C(=O)/N=c2\sc3cccc(F)c3n2C)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][/N][=C][\S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2],3.5187,0.720411420633,2.19961693273715 +37721,"CC[NH+]1CCC(N(C)CC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)CC1 +",[C][C][NH1+1][C][C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring2],0.9263,0.804227895128,4.53424475753745 +198542,"CN(CCc1ccccn1)C(=O)c1ccccc1Br +",[C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],3.1588,0.855104542749,1.93510278967836 +31803,"COc1ccc(Cl)cc1Cn1c(CS(C)(=O)=O)nc2ccccc21 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],3.2912,0.684632311071,2.10213177069495 +125802,"CCCO[C@H]1CCC[NH+](CC2(CS)CCOCC2)C1 +",[C][C][C][O][C@H1][C][C][C][NH1+1][Branch1][=C][C][C][Branch1][Ring1][C][S][C][C][O][C][C][Ring1][Branch2][C][Ring1][#C],1.1869,0.725983464052,4.87357963187762 +51917,"NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(C(F)(F)F)cn2)CC1 +",[N][C][=Branch1][C][=O][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1],0.9935,0.860244075326,3.73126442298983 +97095,"O=C(Cc1ccon1)N[C@H]1C[C@@H]1c1cccc(Cl)c1 +",[O][=C][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][N][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.5428,0.931894547492,3.16606942208741 +184612,"Cc1cccc(NCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][Ring2][Ring1][C],3.19642,0.891441372013,2.7704429594934 +246791,"CCc1ccc(NC(=O)[C@H]2CC(=O)NC3=NC(SCc4ccc(F)cc4)=NC(=O)[C@H]32)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=Branch1][C][=O][C@H1][Ring1][S][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C],3.307,0.714240794926,3.62698390235435 +56277,"O=c1c(Cl)c(Cl)cnn1-c1cccc(Cl)c1 +",[O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=N][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.1927,0.789100321587,2.02961106276092 +208503,"C=CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1OC +",[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][C][O][C],4.43756,0.764521072342,1.96073210468932 +200045,"CCC[NH+]1CCN(c2ccccc2CN2CCN(CC(F)F)CC2)CC1 +",[C][C][C][NH1+1][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1],1.1842,0.788365417978,3.41481287407905 +147766,"Cc1cc2ccccc2n1CC(=O)Nc1ccccc1C[NH+](C)C +",[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C],2.23292,0.74460301393,2.76675836960088 +55224,"Cc1ccsc1CNC(=O)[C@@H]1CCC[NH2+]1 +",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH2+1][Ring1][Branch1],0.39852,0.784896322055,4.22276320224564 +84447,"CC(=O)Nc1ccc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)c2ccco2)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1],3.61432,0.662084893826,2.59416810158329 +197611,"CC(=O)Nc1c(C)cc(N[C@H](C)C(=O)NCCc2ccccc2C)cc1C +",[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1][C],3.72956,0.678351545346,2.57472986435821 +73755,"COc1ccc([C@@H](N)c2ncc(Cl)cc2Cl)cc1OC +",[C][O][C][=C][C][=C][Branch1][P][C@@H1][Branch1][C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S][O][C],3.4537,0.919026346172,2.66758082435275 +38302,"C[C@H](c1ccccc1Cl)[NH+](CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1 +",[C][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][C][Ring1][Ring1],2.9952,0.57150516686,3.76727622676781 +239509,"COc1ccc(C)cc1[C@@](C)(O)C1(C)CC1 +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][C][Ring1][Ring2],3.01122,0.839133548526,3.04416253527868 +245895,"Nc1ccc(N2CC[NH+]=C2c2ccc(Cl)cc2)cc1 +",[N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][NH1+1][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],1.2696,0.81831072586,3.03636698548256 +35270,"COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(F)c(Cl)c2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][S][/C][Ring1][=Branch1][=N][\C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1][O][C],4.3019,0.685101063202,2.43420531406474 +245290,"COc1ccc(-c2nc(CNC(=O)COc3ccccc3)n[nH]2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][P][C][=C][Ring2][Ring1][#Branch1],2.1755,0.691307720336,2.06877136262554 +248557,"COc1ccc(C[C@@H](O)c2cnn(C)c2)cn1 +",[C][O][C][=C][C][=C][Branch1][S][C][C@@H1][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=N][Ring1][#C],1.0998,0.869970734165,2.81418311429838 +130286,"COc1ccc(Cl)c(NC(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1],3.2149,0.880489035058,1.96302783422648 +93991,"Fc1ccccc1[C@@H]1C[NH2+]CC[C@@H]1c1cccc(Br)c1 +",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][NH2+1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.4227,0.848349782681,3.79084867327914 +17513,"CC[C@@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccc(C(C)C)cc3)c(C)cc2NC1=O +",[C][C][C@@H1][O][C][=C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2][N][C][Ring2][Ring1][=N][=O],3.48712,0.644921079729,3.03220009182988 +145150,"O=C(Oc1ccc(Br)cc1)c1cc(-c2ccccc2)on1 +",[O][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O],4.3233,0.502601802084,1.91458611727959 +105205,"CN(C)C(C)(C)[C@H]([NH3+])[C@H]1CCOC2(CCC2)C1 +",[C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][NH3+1][C@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2],1.2864,0.817815795708,4.88073446698714 +144346,"CC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1 +",[C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],3.0378,0.581289824608,3.37198935330256 +105447,"CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1ccc(Br)cc1F +",[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F],4.0226,0.813193822114,2.01345838339567 +214967,"COC(=O)[C@@H](C)CN(C)C(=O)c1nccnc1N +",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N],-0.0601,0.776211665523,2.90718868921897 +173232,"CCc1ccc(C[NH+](C)C[C@@H]2CCOC2)o1 +",[C][C][C][=C][C][=C][Branch1][=C][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1][O][Ring1][=C],0.8932,0.816242466632,4.47631402536151 +14101,"O=C(NCc1cccnc1Oc1cccc(F)c1)c1cnn(-c2ccccc2)n1 +",[O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O],3.5237,0.533010993456,2.32533677672484 +248292,"C[C@@H]1[C@@H]([NH3+])CCN(C[C@@H]2CCCC[NH+]2C)[C@@H]1C +",[C][C@@H1][C@@H1][Branch1][C][NH3+1][C][C][N][Branch1][O][C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C@@H1][Ring1][#C][C],-0.6056,0.692791944241,6.00767338679074 +16723,"C[C@H]1Cc2ccccc2N1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 +",[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],4.025,0.605526018028,2.66255318765918 +225290,"Cc1nonc1CSCC(=O)[O-] +",[C][C][=N][O][N][=C][Ring1][Branch1][C][S][C][C][=Branch1][C][=O][O-1],-0.63888,0.650081838092,3.5122772257435 +182829,"COc1sc(C[NH+]2CCC2(C)C)cc1Br +",[C][O][C][S][C][Branch1][N][C][NH1+1][C][C][C][Ring1][Ring2][Branch1][C][C][C][=C][C][=Ring1][N][Br],2.0864,0.903838391256,5.0185566400047 +62400,"Cc1nc(C2CC[NH+](Cc3ccnn3C)CC2)nc2c1CCC(=O)N2CC1CCCCC1 +",[C][C][=N][C][Branch2][Ring1][Ring2][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][C][C][C][Ring1][=Branch1],2.34052,0.78057751744,3.79179151907087 +158920,"O=c1ccnc(-c2cc(F)cc(Br)c2)[nH]1 +",[O][=C][C][=C][N][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][NH1][Ring1][=C],2.3385,0.864150575294,2.3747550968259 +191265,"CC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1C +",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][C],2.66382,0.842803706831,2.22605088491495 +90244,"C[C@H](NC(=O)NCc1cccs1)c1cccc(OC(F)F)c1 +",[C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2],3.9099,0.817413512084,2.57345000130711 +141312,"Cc1ccc(NC(=O)c2sc3ncn(Cc4ccncc4)c(=O)c3c2C)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=Ring1][P][C][C][=C][Ring2][Ring1][O],3.77044,0.558382270688,2.19242216004728 +53003,"COc1ccc2c(CNc3ccccc3C)cc(=O)oc2c1 +",[C][O][C][=C][C][=C][C][Branch1][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2],3.72212,0.724132998693,1.91888599454939 +126906,"OC[C@]1([NH2+]C2CC2)CCC[C@H](SCC2CCCC2)C1 +",[O][C][C@][Branch1][#Branch1][NH2+1][C][C][C][Ring1][Ring1][C][C][C][C@H1][Branch1][#Branch2][S][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][P],2.3093,0.786376154016,4.6306778136958 +150283,"CN(C)S(=O)(=O)c1ccc(C[S@](=O)CC(=O)NC2CCCCC2)o1 +",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][S@][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][C],1.2275,0.781137445027,3.1389093014828 +66853,"O=C(C[C@@H](O)c1ccccc1)N[C@@H]1CCSc2c(F)cccc21 +",[O][=C][Branch1][=C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O],3.6025,0.877140790622,3.05291046132693 +41588,"C[C@@H](Nc1nc(-c2ccncc2)nc2ccccc12)[C@H](O)c1ccc(Br)cc1 +",[C][C@@H1][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.9883,0.443048807978,3.0073446665822 +23140,"CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)o1 +",[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][O][Ring2][Ring1][=Branch1],3.488,0.680390453936,2.71079840715895 +188290,"N#C[C@]1([C@@H](O)c2ccccc2Cl)CCc2ccccc21 +",[N][#C][C@][Branch1][=C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],3.78118,0.884132390383,3.41447477965915 +138028,"Cc1cc(NC(=O)CN2C(=O)CCOc3ccccc32)n(C)n1 +",[C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1],1.48272,0.939979890173,2.26908202149454 +86018,"Cc1cnc(S[C@H]2CC[C@@]([NH2+]C(C)C)(C(=O)[O-])C2)nc1 +",[C][C][=C][N][=C][Branch2][Ring1][Branch2][S][C@H1][C][C][C@@][Branch1][#Branch1][NH2+1][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N][N][=C][Ring2][Ring1][Ring1],-0.10988,0.790241612028,4.86296956066761 +34698,"CCOc1cccc([C@@H]2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nnnn32)c1 +",[C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C@@H1][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Branch1][C][C][N][C][=N][N][=N][N][Ring1][Branch1][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],3.3981,0.59175814989,3.03793330866177 +115927,"CCc1cc(=O)[nH]c(SCC(=O)OC)n1 +",[C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][O][C][=N][Ring1][=N],0.5974,0.47258460213,2.59046370041742 +227412,"Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2F)n1-c1ccccc1 +",[C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][Ring2][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],5.09412,0.420573264446,2.65433577986506 +42057,"COc1cccc([C@H]2CCCN2C(=O)c2cccc(CCC(C)(C)O)c2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][=C][Ring1][N][=C][Ring2][Ring1][=Branch2],4.376,0.789518415605,2.57618814206912 +38425,"O=C(C[C@@]1(O)C(=O)N(C[NH+]2CCOCC2)c2ccccc21)c1ccc(Cl)s1 +",[O][=C][Branch2][Ring1][P][C][C@@][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],1.0813,0.737260147953,4.02957608570443 +101014,"C[C@H]([NH2+][C@@H]1COc2ccccc21)c1ccc(F)cn1 +",[C][C@H1][Branch1][#C][NH2+1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],1.9788,0.919924974288,3.99442186963985 +153296,"CC(C)Cc1nc(CS(=O)(=O)Cc2cccc(Cl)c2)no1 +",[C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][P],3.0365,0.805411634033,2.42650171061784 +184474,"CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(F)c(N3CCS(=O)(=O)CC3)c1)C2=O +",[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Ring1][#C][C][Ring2][Ring1][O][=O],1.4997,0.656325115881,3.14378927312515 +180784,"O=C(NCc1cc(F)ccc1F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 +",[O][=C][Branch1][#C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C],3.4032,0.641085852061,2.04694519020128 +101418,"CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(C)=O +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][=Branch1][C][=S][N][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][=O],2.4671,0.833801712169,2.74564040477233 +109290,"O=C([O-])c1cn2ccccc2n1 +",[O][=C][Branch1][C][O-1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],-0.3022,0.596657442485,2.89939043018612 +220371,"CCOP(=O)(Cc1ccccc1Cl)OCC +",[C][C][O][P][=Branch1][C][=O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][C],4.1061,0.696773503999,2.2952306431805 +12755,"COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1O +",[C][O][C][=C][C][=C][Branch2][Ring1][S][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1][O],0.46728,0.697083126778,2.56075124770542 +99418,"CC(=O)N1CC[C@H](C(=O)NNC(=S)NCCc2cccs2)C1 +",[C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Ring1],0.6543,0.564534167949,2.79428052239892 +100942,"CCOC(=O)CCc1c[nH]c2ccc(C)cc12 +",[C][C][O][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1],2.97202,0.813823659695,1.90502908184056 +240531,"COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)cc(Br)c1O +",[C][O][C][=C][C][Branch2][Ring2][C][/C][=C][\C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][=O][=C][C][Branch1][C][Br][=C][Ring2][Ring1][O][O],3.9829,0.433308894656,2.37301963713379 +188561,"Cn1c(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)c(Br)c2ccccc21 +",[C][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],4.7509,0.608922911352,2.65042725760945 +178800,"CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl +",[C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl],3.618,0.803231353939,2.01938641254058 +108489,"Cc1ccsc1[C@H](C)[NH2+]Cc1cccc(-c2nc[nH]n2)c1 +",[C][C][C][=C][S][C][=Ring1][Branch1][C@H1][Branch1][C][C][NH2+1][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O],2.66622,0.757801262179,4.18624126890512 +14581,"CCCCc1ncc(C[NH+]2C[C@@H]3[C@@H](CC[C@]3(O)c3ccc(C)cn3)C2)cn1 +",[C][C][C][C][C][=N][C][=C][Branch2][Ring1][#C][C][NH1+1][C][C@@H1][C@@H1][Branch2][Ring1][Ring2][C][C][C@][Ring1][Branch1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][Ring1][S][C][=N][Ring2][Ring1][#Branch1],1.83512,0.823241345943,4.85554655955772 +37659,"Cc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCC(C)CC4)nc32)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=S][S][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=Ring2][Ring1][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],4.16381,0.355733313381,2.68212552189646 +60103,"C[C@@H](CNC(=O)N(C)Cc1ccncc1)N1CCc2ccccc21 +",[C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.6742,0.916070798387,2.75834457056155 +172064,"COc1ccccc1N[C@@H](C)C(=O)NCC(C)C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C],2.2678,0.815671652448,2.2394921232849 +52542,"COc1ccc(COCCNC(=O)[C@]2(C)CCCO2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],1.8971,0.784925378681,2.73280130673614 +125824,"Cc1cccc(C(=O)[O-])c1NC(=O)N[C@H]1CCCC1(C)C +",[C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C],2.05872,0.897318451845,3.26684223791023 +220756,"O=C([O-])c1cn(-c2ccnc3ccc(Cl)cc23)cn1 +",[O][=C][Branch1][C][O-1][C][=C][N][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][=N][Ring1][S],1.4374,0.714805886012,2.80131817429375 +110207,"COc1cccc(C(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)c1OC +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2][O][C],3.9127,0.61245559685,2.24570873756825 +62971,"O=C(C[NH+]1CCCC[C@H]1C(=O)[O-])NC1CCCCC1 +",[O][=C][Branch1][#C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][C][C][C][C][C][C][Ring1][=Branch1],-1.3774,0.697916197363,4.53647580903379 +112451,"CCn1nccc1[C@@H]([NH2+]C)[C@H]1C[NH+](C)CCN1C +",[C][C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][Ring1][NH2+1][C][C@H1][C][NH1+1][Branch1][C][C][C][C][N][Ring1][#Branch1][C],-2.034,0.689881615447,5.70676802936909 +158337,"C1CCC([NH2+]CC[C@H]2C[NH2+]CCO2)CC1 +",[C][C][C][C][Branch1][N][NH2+1][C][C][C@H1][C][NH2+1][C][C][O][Ring1][=Branch1][C][C][Ring1][#C],-0.7652,0.663107226838,5.4385131128002 +98336,"O=C(Nc1cccnc1)N1CCN(Cc2cccc(O)c2)CC1 +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=C],2.1369,0.914211370442,1.94943162142389 +138647,"CCN1C(=O)[C@]2(SCCN2C(=O)c2ccccc2)c2cc(Cl)ccc21 +",[C][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][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1],3.7485,0.782307478141,3.30699128917462 +74222,"CC(C)(C(=O)NCCc1c[nH]c2cc(F)ccc12)S(=O)(=O)c1ccc(Br)cc1 +",[C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.9807,0.555823917667,2.43149066154578 +140709,"COc1cccc(Cl)c1C[NH+]1CCC(C(=O)N(C)C(C)C)CC1 +",[C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][NH1+1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][=N],2.0103,0.894553078933,3.53113977297383 +50399,"CNC(=O)[C@@H](C)CN(C)C(=O)c1sc2cccc(F)c2c1C +",[C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C],2.80292,0.934863651099,2.92176567191315 +149303,"COc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccco3)C[C@H]21 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C@H1][Ring2][Ring1][Branch1][Ring1][#Branch2],5.1839,0.603602250961,3.25419687148881 +26586,"CC(C)(C)c1ccc(=O)n(C[C@H](O)COc2cccc([N+](=O)[O-])c2)n1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][=Ring2][Ring1][Branch1],1.8889,0.63533632194,2.84657104917745 +60898,"CC[NH+]1CCC[C@@H]1CNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12 +",[C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring1][Ring1][=C],2.50084,0.689144413095,4.17112235888989 +237983,"O=c1[nH]c(N2CCN(c3ncnc4ccsc34)CC2)nc2ccccc12 +",[O][=C][NH1][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1],2.2544,0.589120850226,2.54344067827485 +145627,"CC[C@H]1CCC[C@H](OCc2ccc(C(=O)OC)cn2)C1 +",[C][C][C@H1][C][C][C][C@H1][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][Ring1][#Branch2][C][Ring2][Ring1][C],3.3536,0.759846328768,2.95369178370773 +105471,"CCSC[C@@H](C)N(C)C(=O)NC[C@H](C)N1CCOC[C@@H]1C +",[C][C][S][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C],1.8786,0.783502369005,3.95146190801987 +150670,"Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccn2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=N][N][C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][N][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][S],5.38732,0.371314322599,2.24667590628191 +207937,"Nc1c(Cl)cc(Cl)cc1C(F)(F)F +",[N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F],3.5944,0.659801104644,2.15022436539344 +120602,"CCCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2 +",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][C][C][O][Ring1][O],2.1046,0.66796017914,2.13147100448243 +225093,"C[NH2+][C@H](c1ccc(OC)c(Br)c1)c1cscc1C +",[C][NH2+1][C@H1][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][S][C][=C][Ring1][Branch1][C],3.11022,0.905610083013,3.84606095844974 +177432,"C[C@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)CCSc2ccccn2)C1 +",[C][C@H1][C][C@@H1][Branch1][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1],1.6293,0.75053106652,4.58939386181779 +184821,"O=C(NNc1ccccc1[N+](=O)[O-])c1cccc2c1OCO2 +",[O][=C][Branch1][S][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1],2.0804,0.664580186676,2.22601786268126 +79760,"Cc1ccc(-c2n[nH]cc2CN2CCN([C@H](C)C(F)(F)F)CC2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][N][Branch1][=N][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][O][Ring2][Ring1][#Branch1],3.04652,0.917232709317,3.49722910108619 +141173,"O=C(NC[C@@H](O)c1ccccc1F)Nc1nccs1 +",[O][=C][Branch1][S][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=N][C][=C][S][Ring1][Branch1],2.1373,0.806380405594,2.60067765546952 +25284,"C[C@H]1CCCC[NH+]1CC(=O)N(C)c1nc2ccccc2s1 +",[C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],1.7164,0.94467191211,4.19043612696709 +222054,"COCCOC[C@@H]1CCN(C(=O)N[C@H](C)c2ccc(Cl)s2)C1 +",[C][O][C][C][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][S],3.157,0.760733168214,3.15036246421795 +119051,"Cc1c(C)c(C)c(S(=O)(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)c(C)c1C +",[C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2][C],3.6809,0.781170870572,2.39119922865435 +3392,"CC[C@@H](Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1 +",[C][C][C@@H1][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2],2.2994,0.821222838864,3.10967427755842 +124321,"CCC[C@@H](C(=O)NNC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1 +",[C][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5577,0.807652107493,2.93907368830627 +120513,"CSCC[C@H](NC(N)=O)C(=O)Nc1cc(C(F)(F)F)ccc1C +",[C][S][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C],2.74232,0.73440507563,2.62216541640265 +223723,"CC[NH2+][C@@H](Cc1ccsc1)C1(C)CCCC1 +",[C][C][NH2+1][C@@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1],2.8228,0.80672009063,4.15229000780615 +73137,"CN1C(=O)[C@H]2[C@H](OC(=O)C[C@H]2[C@@H]2C=NN=C2c2cccc(O)c2)c2ccccc21 +",[C][N][C][=Branch1][C][=O][C@H1][C@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C@@H1][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],2.6939,0.79623029165,4.23253200815516 +244407,"O=C(NCCCSc1ccccc1)N[C@@H]1CCCC[C@H]1CO +",[O][=C][Branch1][=C][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O],3.0191,0.528283325442,2.8928027867986 +31208,"CC[C@@H](C)C(=O)N(C)[C@@H]1CC[NH+](CC)C[C@@H]1C +",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][NH1+1][Branch1][Ring1][C][C][C][C@@H1][Ring1][Branch2][C],0.8041,0.78627099694,5.1364435109212 +197527,"COc1ccc(NC(=O)COc2cc(C)nc(N3CCCCCC3)n2)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][Cl],3.84492,0.762832771889,2.19145985235497 +150867,"c1ccc(-c2ccc(C[NH+]3CCC[C@@H](N4CCCC4)C3)cc2)cc1 +",[C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][C@@H1][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],2.9967,0.900162001169,3.67235838744801 +84758,"CCn1c(N/N=C/c2ccc(N(C)C)cc2)nc2ccccc21 +",[C][C][N][C][Branch2][Ring1][Ring1][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],3.5682,0.56473725511,2.18742508765915 +104042,"Cc1ccccc1[C@@H]1SCC(=O)N1CCN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][S][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],4.75172,0.702041230002,2.88169647344439 +141270,"COc1cc(C(=O)N(C)Cc2nc3ccccc3s2)cc(OC)c1Br +",[C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][Br],4.3482,0.589165353602,2.23304530211071 +92208,"C=CCN(CC(=O)[O-])C(=O)C1C[NH2+]C1 +",[C][=C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][C][NH2+1][C][Ring1][Ring2],-3.0559,0.49499117974,4.45659784140939 +245252,"COc1ccc(C2(CNC(=O)c3ccc(Br)o3)CCOCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][C][O][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1],3.5289,0.823578658184,2.37095788760206 +241177,"O=C(C[NH2+]CC1CCCC1)N1CCCCCC1 +",[O][=C][Branch1][O][C][NH2+1][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][#Branch1],1.1426,0.794677194217,3.07192627414825 +182886,"CCO[C@H](C)c1nc(C[NH+]2CCC(c3nc(C)cs3)CC2)cs1 +",[C][C][O][C@H1][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][N][=C][S][Ring2][Ring1][C],2.96802,0.860291459002,4.41559389284424 +166165,"Cc1ccc(F)cc1NC(=O)[C@@H]1CCC[NH+]1Cc1ccc(F)cc1 +",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.45922,0.886056427346,3.8321923240996 +54391,"COc1ccccc1OCC[C@H](CO)c1ccccc1F +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.3793,0.832868013847,2.42372515288999 +191575,"CC1CCN(C(=O)N2CCN(C[C@@H](C)C[NH3+])CC2)CC1 +",[C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][C@@H1][Branch1][C][C][C][NH3+1][C][C][Ring1][O][C][C][Ring2][Ring1][Ring1],0.3339,0.830044290908,3.22811804213497 +216642,"COc1ccccc1/C=C/C(=O)NNC(=S)Nc1ccc(F)cc1F +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.0044,0.438228423678,2.1646729944184 +192408,"O=C(Cc1cccc2ccccc12)N1CC(c2nc(-c3ncccn3)no2)C1 +",[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C],2.8483,0.544396926627,2.3895456309666 +44158,"O=C([C@H]1CCCS1)N1CCCc2cc(F)cc(F)c21 +",[O][=C][Branch1][Branch2][C@H1][C][C][C][S][Ring1][Branch1][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N],3.1396,0.778274139966,3.1869648349567 +138503,"Cn1cnnc1CSCc1noc(-c2ccccc2Cl)n1 +",[C][N][C][=N][N][=C][Ring1][Branch1][C][S][C][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N],2.9519,0.712573735846,2.61930541110052 +61998,"Cc1ccc(NC(=O)[C@H]2CC(=O)N(C3CCOCC3)C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1],1.96102,0.933457614674,2.51481763689732 +27782,"Cc1cc(OCc2ccc(Cl)nc2)cc(C)c1Cl +",[C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][=C][C][Branch1][C][C][=C][Ring1][S][Cl],4.58424,0.734444684301,2.05637357983807 +9967,"CCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)c2)cc1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#C][C][=C][Ring2][Ring1][Branch2],3.4647,0.635751594115,1.97012927424167 +138999,"Cc1cc(I)ccc1NC(=S)NC(=O)c1cccnc1 +",[C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],3.12142,0.596361193079,2.07719409209474 +151860,"O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cn3cccn3)cc2)s1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][S][Ring2][Ring1][Branch1],3.2952,0.484374177072,3.4222352926778 +145407,"CC1(C)CCC[NH+]([C@H](C[NH3+])CC(=O)N2CCCCC2)CC1 +",[C][C][Branch1][C][C][C][C][C][NH1+1][Branch2][Ring1][Ring1][C@H1][Branch1][Ring1][C][NH3+1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],0.0945,0.779832816774,4.76887539684975 +10788,"CCS(=O)(=O)CCN(C)C(=O)Cc1csc(-c2ccc(C)o2)n1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring1][O],2.14712,0.761884389175,2.65840790484196 +149566,"N#C/C(=C\[C@H]1C(=O)N2C=CC=CC2=N[C@@H]1N1CCOCC1)C1[NH+]=c2ccccc2=[NH+]1 +",[N][#C][/C][=Branch2][Ring1][O][=C][\C@H1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C@@H1][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1][C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2],-3.52462,0.519885953978,5.3505835322801 +214769,"CC[NH2+]CCOc1ccc(Cl)cc1 +",[C][C][NH2+1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.3021,0.721055923045,3.01399234876142 +132161,"Cc1ccc2c(c1)=C(CCNC(=S)Nc1ccccc1Cl)[C@H](C)[NH+]=2 +",[C][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@H1][Branch1][C][C][NH1+1][=Ring2][Ring1][Ring2],1.27812,0.729111057156,3.66357252649309 +8878,"C[C@H](C(=O)NC[C@H]1CCCO1)n1cc(Br)cn1 +",[C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1],1.5018,0.925681935373,3.13297293452932 +189897,"Cn1c(CS(=O)(=O)CCc2cccs2)nnc1C1CC1 +",[C][N][C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][S][C][C][C][Ring1][Ring1],1.9115,0.822143407424,2.68302019099583 +34449,"CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C1=S +",[C][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=S],3.1721,0.765308745289,2.56600210968046 +81586,"COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Ring2],3.6085,0.588167275341,1.78888315867559 +18200,"O=C(COC(=O)c1cccc(Br)c1)c1ccc2c(c1)OCCCO2 +",[O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],3.6501,0.57278111748,2.04033782071243 +210893,"C=CCOc1ccc(OC(=O)c2ncccc2C(F)(F)F)cc1 +",[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1],3.8844,0.460343120695,2.26796164797383 +92760,"C[NH+]1CCC[C@@H](Cc2cccc(Br)n2)CC1 +",[C][NH1+1][C][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C][C][Ring1][#C],1.7014,0.82472585276,4.56140767084646 +26113,"NC(=O)c1ccsc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1 +",[N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],0.0113,0.822490514923,2.62556102933905 +84325,"Cc1cc(C)n(-c2ccc(NC(=O)N[C@@H]3C[C@H]3C)cn2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][=N][Ring1][=C][N][=Ring2][Ring1][Ring2],2.41404,0.909443165145,2.99587543731191 +61464,"COc1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2][Cl],4.09224,0.789459889901,1.87443208066614 +107191,"C/C(=C\c1ccc2ncccc2c1)C[NH3+] +",[C][/C][=Branch1][S][=C][\C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][NH3+1],1.88,0.79282098735,2.8356912583388 +35163,"Cc1noc(C)c1CCCNC(=O)Cc1c(F)cccc1Cl +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],3.37544,0.812795485794,2.17522423991059 +88866,"CC[C@H](C)N(CCOC)c1nc(Cl)ncc1F +",[C][C][C@H1][Branch1][C][C][N][Branch1][Branch1][C][C][O][C][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][F],2.5204,0.736770161979,3.1587358734957 +35884,"C[NH+](C)[C@@H]1CCCN(Cc2cc(C(N)=O)cs2)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C][N][Branch1][S][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][Ring1][#C],-0.0441,0.828550772456,4.02902957383435 +84208,"C[C@@H](OC(=O)c1cnn2cc(Br)cnc12)c1cccnc1 +",[C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][=N][N][C][=C][Branch1][C][Br][C][=N][C][=Ring1][#Branch2][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],2.8048,0.677372594009,3.01317438365922 +69551,"Oc1ccc(-c2n[nH]cc2Oc2ccccc2)c(O)c1O +",[O][C][=C][C][=C][Branch1][P][C][=N][NH1][C][=C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][O],2.9858,0.54854382321,2.68475515889371 +131919,"C[C@H](c1nc2ccccc2s1)N1CC[NH+](Cn2ncn(C)c2=S)CC1 +",[C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][NH1+1][Branch1][=N][C][N][N][=C][N][Branch1][C][C][C][Ring1][=Branch1][=S][C][C][Ring1][=C],1.47999,0.708686591425,4.24322738401908 +19569,"NC(=O)c1ccccc1NC(=O)C[NH+](CCO)C1CC1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1],-1.2364,0.529946310715,3.76784907610101 +54579,"C[C@H]1CCC[C@H](CCNC(=O)C(=O)Nc2cccn(C)c2=O)C1 +",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][Ring2][Ring1][=Branch1],1.6564,0.835192897441,3.07248939489337 +201358,"Cc1ccc(CCNC(=O)c2cccc(Cl)c2)cn1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C],3.01592,0.921197169573,1.74458227685785 +48196,"Cc1cc(C(F)(F)F)n2nc([C@H]3CCC[NH+]3Cc3cn[nH]c3C(C)(C)C)cc2n1 +",[C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch2][Ring1][Branch2][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][N],2.99712,0.694509226257,4.71515646651768 +115705,"COc1ccc(OC)c(CN2CC[NH+]([C@@H](C)c3ccccc3)CC2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][N][C][C][NH1+1][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1],2.1655,0.87496597811,3.42969469171139 +8388,"Cc1csc(/C(C#N)=C\c2cc(Br)cs2)n1 +",[C][C][=C][S][C][Branch1][P][/C][Branch1][Ring1][C][#N][=C][\C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][=N][Ring1][#C],4.3397,0.741264372086,2.94803155227141 +202993,"O=C(NCc1ccc(-c2ccn[nH]2)cc1)N1CCC[C@H]1C1CCCCC1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],4.331,0.824272834718,2.77650039255085 +11024,"Cn1c(CNC(=O)c2ccccc2C(=O)c2ccc(F)cc2)nc2ccccc21 +",[C][N][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],3.8734,0.511833779801,1.99296482884282 +244726,"C[C@H]1OCC[C@@H]1C(=O)NNC(=O)c1cccc(C#N)c1 +",[C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],0.74428,0.790745746508,3.16808038983844 +24880,"Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)cc4F)c(=O)c23)s1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][S][C][N][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][Ring1][S][Ring2][Ring1][O],4.41182,0.512076995673,2.42001182898593 +57313,"CC(C)n1ncc2cc(NC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)cnc21 +",[C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2],1.8673,0.874894052324,2.98130850019741 +220613,"C[C@](O)(CNC(=O)CCc1ccsc1)c1cccs1 +",[C][C@][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],2.7661,0.855834007649,3.04268021957208 +111036,"Cc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c1C +",[C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#C][C],5.01514,0.430518760789,2.2321788591633 +119250,"O=[S@](C[C@H]1CCCC[NH2+]1)c1ccccn1 +",[O][=S@][Branch1][#Branch2][C][C@H1][C][C][C][C][NH2+1][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],0.3051,0.822958511841,4.81130345750667 +128580,"O=C(CCCCCN1C(=O)N=C2C=CC=C[C@H]2C1=O)NC1=CC2=CC=N[C@H]2C=C1 +",[O][=C][Branch2][Ring1][Branch2][C][C][C][C][C][N][C][=Branch1][C][=O][N][=C][C][=C][C][=C][C@H1][Ring1][=Branch1][C][Ring1][O][=O][N][C][=C][C][=C][C][=N][C@H1][Ring1][Branch1][C][=C][Ring1][=Branch2],2.6415,0.675317999345,4.45390369179241 +72662,"C[C@H]([NH3+])Cc1ccc(OCCc2ccncc2)cn1 +",[C][C@H1][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][#C],1.271,0.858276785849,3.14707453192639 +193268,"C[S@@](=O)c1ccc(C[NH+]2CCCCC[C@@H]2C[C@H](O)c2ccccc2)cc1 +",[C][S@@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1+1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],2.8752,0.812352426598,4.44790672623661 +13740,"Brc1cnc(C2CCCCC2)s1 +",[Br][C][=C][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O],3.9533,0.705586428424,2.51342551745179 +138372,"C[C@H](CCOc1ccccc1)C(=O)N1CCCN(CC(F)(F)F)CC1 +",[C][C@H1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N],3.1882,0.77153348049,2.63403782357952 +128632,"CCNC(=O)[C@H]1[C@@H](c2cccc(NC(=O)c3ccc(F)cc3)c2)OC(=O)N1Cc1cccc(Cl)c1 +",[C][C][N][C][=Branch1][C][=O][C@H1][C@@H1][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][S][O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.9296,0.46549849346,3.06745258331026 +87491,"Cc1ccccc1-c1cnc(NC(=O)CSCC(F)(F)F)s1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][#C],4.35252,0.838194314053,2.47193369766595 +178243,"Cc1[nH]c2ccccc2c1C1=CCN(C(=O)Nc2cccc([N+](=O)[O-])c2C)CC1 +",[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1],5.01414,0.465954941359,2.50713377705594 +51546,"CSc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C@][Ring1][O][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=C],2.7408,0.593618269161,3.0056564217069 +146785,"CC(C)N[C@]1(C#N)CCC[C@@H](O[C@@H]2CC[C@@H](C)[C@@H](C)C2)C1 +",[C][C][Branch1][C][C][N][C@][Branch1][Ring1][C][#N][C][C][C][C@@H1][Branch1][S][O][C@@H1][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring1][P],4.03068,0.819919696381,4.27900662494215 +208364,"Cc1cc(C(=O)CCC(=O)N2CCN(c3cnccn3)CC2)c(C)s1 +",[C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Branch1][C][C][S][Ring2][Ring1][Branch2],2.46664,0.767844674502,2.39868438893937 +99433,"CS[C@@H]1CCC[C@H](NC(=O)NCCc2cccc(C(=O)N(C)C)c2)C1 +",[C][S][C@@H1][C][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][Ring2][Ring1][#Branch1],2.9043,0.810057232924,3.082364182272 +210210,"C=CCn1c(CC)nnc1SCC(=O)Nc1ccc(Cl)cn1 +",[C][=C][C][N][C][Branch1][Ring1][C][C][=N][N][=C][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],2.8057,0.616988024639,2.35245065247212 +230106,"C[C@H]1CCCN(C(=O)NCC(N)=[NH2+])C1 +",[C][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=NH2+1][C][Ring1][=N],-1.4558,0.397085657791,3.43330470924307 +145200,"COc1ccc2c(CC(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)coc2c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][=C][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],3.5277,0.436435878822,3.04419032319225 +15093,"O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S +",[O][=C][Branch1][C][O-1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch1][=C][\C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][S][C][Ring2][Ring1][Ring1][=S],3.7781,0.432681009142,3.09432588193809 +12643,"COc1cc(F)cc(CNC(=O)CCc2nc[nH]n2)c1 +",[C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring2][Ring1][C],1.2014,0.841956348777,2.7103514229218 +114476,"Cc1ccc(F)c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1 +",[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],4.19352,0.883103151215,2.18698090885816 +218204,"[O-]C1(c2cccc(Cl)c2)CCC1 +",[O-1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][O],2.0795,0.65357213877,2.79101009287637 +239428,"CCOc1cccc(NCc2ccc(Cl)cc2Cl)c1 +",[C][C][O][C][=C][C][=C][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring1][S],5.0042,0.802697327493,1.71515663583221 +23152,"CCc1ccc(N2C[C@@H](C(=O)Nc3c(F)cc(F)cc3F)CC2=O)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][S][N][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],3.6579,0.878437317471,2.56454602192148 +192039,"C[NH+](C)[C@H]1CC[C@@H](NC(=O)/C=C/c2ccc(Br)s2)C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][Ring1][S],1.7056,0.807729341383,4.34901422219296 +37280,"N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N],4.80808,0.428027713421,2.12691148044094 +149741,"COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)nc3ccccc23)C[NH+]1Cc1cccc(C(F)(F)F)c1 +",[C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][NH1+1][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.69082,0.558127533626,4.09925411685283 +67527,"COc1cccc2cc(C(=O)N3CCC[C@H]3C[NH+]3CCCCC3)oc12 +",[C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][O][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1],2.1148,0.928546317388,3.85065546621086 +187776,"O=C(NCc1ccc(-n2cccn2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.6902,0.700344925317,2.79110916934467 +94372,"Cc1cccc(C(=O)NCc2cc(-c3ccccc3F)on2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N][=C][Ring2][Ring1][=Branch1],3.71912,0.776223557544,1.95572858416264 +143628,"C[C@H](CS(C)(=O)=O)C(=O)N[C@@H](C)c1ccc2c(c1)CCC2 +",[C][C@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],2.0332,0.90932817946,2.9825856006513 +88305,"CC[C@H]1CC[C@](C[NH3+])([C@H](O)c2cc(C)sc2C)C1 +",[C][C][C@H1][C][C][C@][Branch1][Ring1][C][NH3+1][Branch1][S][C@H1][Branch1][C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][Ring1][S],2.83674,0.860403485753,4.52974966830159 +235688,"COCCNC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1 +",[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S],2.7762,0.602284995615,2.01364326947733 +22243,"Cc1cc(NC(=O)CSCC(=O)O[C@H]2C[C@@H](C)CC(C)(C)C2)no1 +",[C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=N][O][Ring2][Ring1][#Branch1],3.41272,0.772561426656,3.39748041542004 +140338,"Cc1cc(C(F)(F)F)c2c(=O)[nH]c(C3CCN(C(=O)[C@H](C)Cn4cc(Cl)cn4)CC3)cc2n1 +",[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][C][Ring1][P][=C][C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][S],4.14252,0.583373323095,3.46667429383227 +167879,"C[C@H]1CC(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)C[C@H](C)O1 +",[C][C@H1][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2],2.3177,0.866570418159,3.22386174081674 +111668,"CCc1ccc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cc1[N+](=O)[O-] +",[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1],0.9526,0.637200189975,3.86049432526014 +2737,"Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)c(C)s1 +",[C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][C][S][Ring2][Ring1][#C],2.12654,0.694628676837,3.20196943470363 +171050,"CCc1ccc(OC(=O)CCn2cc([N+](=O)[O-])nc2C)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring2],2.65782,0.352847408265,2.32740935970882 +87184,"CCN(CC)c1ccc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1 +",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][\C][=Branch1][C][=N][N][N][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][C][Ring1][#Branch2][=N][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch1],2.54417,0.733976984288,2.93047907313419 +92820,"CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccccc3)s2)CC1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][C][C][Ring2][Ring1][Ring2],3.62552,0.520469892678,2.45041474626917 +139388,"C[C@H]1CC(C(=O)NCc2ccnc(OC3CCCCC3)c2)C[C@H](C)O1 +",[C][C@H1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2],3.6129,0.862058621039,3.22374797348079 +239311,"COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2cn(C)nc2C)no1 +",[C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=N][O][Ring1][P],3.22972,0.591467342605,2.48348624288752 +5810,"CCOCCN(C)S(=O)(=O)c1cc(Cl)ccc1C#N +",[C][C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N],1.86868,0.757010407414,2.33331319691818 +139025,"O=C(c1scnc1C1CC1)N1CCC[NH+](Cc2ccc(F)cc2)CC1 +",[O][=C][Branch1][=N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C],2.0906,0.910432174544,4.02655238401908 +97291,"CCc1nn(C)cc1C(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][S][Ring1][=N],3.60468,0.606961120499,3.09911612202685 +25017,"CC[C@@H](C)Oc1c(Cl)cc(-c2ncc[nH]2)cc1OC +",[C][C][C@@H1][Branch1][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][N][O][C],3.916,0.872905684337,2.88999439470513 +119172,"CCOc1ccccc1NC(=O)[C@H]1CCCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)C1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][Ring2][Ring1][Branch2],4.0936,0.40997396643,2.76340259796508 +162868,"CC(C)NC(=O)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],5.0492,0.396796145747,2.19685927836471 +26058,"C[C@H](NC(=O)[C@@H]1CC[NH2+][C@@H]1C)c1ccsc1 +",[C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][NH2+1][C@@H1][Ring1][Branch1][C][C][C][=C][S][C][=Ring1][Branch1],0.8971,0.820800361459,4.5042684633409 +176200,"CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2OC(F)F)NC(=O)N1 +",[C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][=C],4.5734,0.568759025007,2.89309600529099 +16257,"CC[C@@H](C)CNC(=O)c1cccc(C(F)(F)F)c1NC +",[C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C],3.523,0.849942582268,2.72446414932966 +159322,"CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 +",[C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.7014,0.756349218988,2.56609516662351 +237692,"CC(C)c1csc(NC(=O)[C@@H]2Cc3ccccc3S2)n1 +",[C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring1][P],3.922,0.902927023127,2.88405773270756 +49571,"CS(=O)(=O)c1ccc(CN2CCCC[C@H]2c2ccc(F)cc2)cc1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],3.9564,0.811338218747,2.3394200378053 +70566,"CS[C@H](C)CC(=O)N1CCOC[C@@H]1C1CC1 +",[C][S][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1],1.7654,0.758947007565,3.60144958328185 +86787,"CC(C)(C)c1ccc(CS(=O)(=O)CCS(C)(=O)=O)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][S],1.9435,0.836587208899,2.19347230426718 +201696,"Cc1cc(NC(=O)N[C@H]2CCCC[C@@H]2CO)ccc1F +",[C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][=C][C][=C][Ring2][Ring1][C][F],2.80672,0.791876621245,2.80037599423405 +116200,"O=C(NCCc1cc2ccccc2o1)N[C@H](CO)c1ccc(Cl)cc1 +",[O][=C][Branch1][P][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.6615,0.612308356336,2.62192738401908 +150889,"CCOc1ccccc1NC(=O)/C(=C/c1ccc(F)cc1)n1nnnc1C +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][C],3.15612,0.667585149825,2.41187041738248 +177420,"COc1ccsc1CN(Cc1ccccc1)C(=O)/C=C/C(=O)[O-] +",[C][O][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O-1],1.5916,0.729485849284,2.80710947711585 +61100,"COc1ccc(CN(C)C(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],3.2633,0.775448460094,2.77570458173326 +211966,"CCNC(=O)N1CCC[C@@H](c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C1 +",[C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][Ring2][Ring1][#Branch1],4.0865,0.791414956813,2.74704370504373 +171668,"Cc1cc(C[NH2+]Cc2c(C)nc3sccn23)cc(C)c1F +",[C][C][=C][C][Branch2][Ring1][Ring1][C][NH2+1][C][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][F],2.72376,0.786036442489,3.57597399852865 +74265,"COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc([N+](=O)[O-])o1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],4.7858,0.281984089342,2.26174758155678 +187816,"CN(CCc1cccs1)C(=O)c1cccc2ncccc12 +",[C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.611,0.717883577758,2.06065396091136 +53084,"Cc1ccc([C@H]2OCC[C@@H]2CCl)s1 +",[C][C][=C][C][=C][Branch1][#Branch2][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][Cl][S][Ring1][N],3.37292,0.675995122591,3.78737063492212 +147810,"C[NH+]1CCN(c2ccc(C[NH2+]Cc3c(F)cccc3Cl)cn2)CC1 +",[C][NH1+1][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][NH2+1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][Ring1][P][C][C][Ring2][Ring1][#Branch1],0.4724,0.839379912606,4.06015052974253 +241960,"O=C([O-])[C@@]1([NH2+]C2CC2)CCC[C@@H](n2cncn2)C1 +",[O][=C][Branch1][C][O-1][C@@][Branch1][#Branch1][NH2+1][C][C][C][Ring1][Ring1][C][C][C][C@@H1][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][#C],-1.3923,0.753280332232,5.00905481035489 +242993,"Cc1cc(C)n(CCN2CCN(C(=O)c3ccc4ccccc4n3)CC2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch2],2.50614,0.713810595878,2.19220229319897 +20909,"CS[C@@H](CO)[C@H](C)NC(=O)c1cn(C)nc1-c1ccccc1 +",[C][S][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9293,0.858603317275,3.28010411088435 +205574,"O=C([O-])c1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 +",[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][P][C][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=C][Ring1][S],-0.3982,0.857759576324,2.59536669500381 +132472,"CC(C)CC(=O)Nc1cccc(-c2nc3cnccc3o2)c1 +",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][#C],3.8744,0.767310879888,2.16200687367027 +214466,"CCCCc1nnc(NC(=O)C(=O)NCc2cn3ccsc3n2)s1 +",[C][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][S][Ring2][Ring1][Ring2],1.8448,0.654407362715,2.68216323877263 +199439,"CCOCc1ccccc1NC(=O)c1cc2ccccc2c(Cl)n1 +",[C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=N][Ring1][O],4.677,0.655718221155,2.0929371518161 +129557,"CC(=O)N1c2ccccc2C[C@H]1C(=O)NCC1(O)CCC(C(C)(C)C)CC1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O],3.0478,0.846967814583,3.0677427541711 +203432,"C[S@@](=O)c1ccc(CNC(=O)c2csc(S(N)(=O)=O)c2)cc1 +",[C][S@@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],1.0629,0.844570185403,2.90334488964458 +75356,"O=C(Cn1ccccc1=O)NCC1(Sc2ccccc2)CC1 +",[O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2],2.2894,0.891453007303,2.5320837967472 +73285,"CCCc1cc(NC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)n(C)n1 +",[C][C][C][C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][Branch2],3.6038,0.67903077542,2.69787518660353 +89562,"CCc1ccc(C[C@@H]([NH3+])CC(C)(C)C)nc1 +",[C][C][C][=C][C][=C][Branch1][#C][C][C@@H1][Branch1][C][NH3+1][C][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=C],2.2332,0.834022106141,3.5303384872337 +228477,"CN(CC[C@H]1CCCC[NH+]1C)Cc1cnc2cnccn12 +",[C][N][Branch1][N][C][C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][C][=C][N][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],0.6184,0.892537067756,4.60233105761022 +204768,"CC1(C)CCCN1C(=O)c1ccc(Cl)cc1Cl +",[C][C][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],4.008,0.729212971856,2.19252477582049 +128513,"COc1cc(-c2cccc(C(N)=O)c2)ccc1C(=O)[O-] +",[C][O][C][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][O-1],0.8246,0.904132941909,2.22818824294388 +190614,"COc1cc(C)cc(C(=O)Nc2ccccc2-c2nncn2C(C)C)c1O +",[C][O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][O],3.80092,0.69502479001,2.41345765414571 +18077,"CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(Cl)ccc2Cl)c1 +",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C],4.58462,0.717807794463,1.9898110279252 +50212,"C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)[C@H]2CC(=O)N(C)C2)CC1 +",[C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][#C],-0.724,0.774064925543,2.96899997181644 +154535,"COc1cc(C)ccc1N/C=C1\C(=O)N(c2ccccc2)N=C1C +",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][/C][=C][\C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C],3.72212,0.848490158753,2.1879687768407 +34393,"Clc1ccc(Cl)c(-c2ocnc2C[NH2+]C2CC2)c1 +",[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][C][O][C][=N][C][=Ring1][Branch1][C][NH2+1][C][C][C][Ring1][Ring1][=C][Ring1][P],2.8742,0.930429286157,3.69112945314124 +155138,"CCCSC[C@@H]([NH3+])[C@@H](C)CC +",[C][C][C][S][C][C@@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][C][C][C],1.7862,0.618303427449,4.33389713991437 +145557,"CCc1cnc(CCNC(=O)Cn2cc(C)c3ccccc32)s1 +",[C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][Ring2][Ring1][Branch1],3.32752,0.741102348864,2.37783487786894 +117736,"CCn1c([C@@H](C)[NH2+][C@@H](C)c2ccc(OC)c(F)c2)nc2ccccc21 +",[C][C][N][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],3.5895,0.725389898035,3.58447912732694 +93709,"CCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1 +",[C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],2.6011,0.843893839897,2.70168552525903 +220704,"C=CCOc1ccc(NC(=O)c2ccco2)cc1 +",[C][=C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C],3.0967,0.810523551954,1.82656513013393 +63117,"CC(=O)N1CCC[C@@H](c2cccc(-c3cccnc3)n2)C1 +",[C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][C][Ring2][Ring1][C],2.8695,0.843518395766,2.65965514027965 +3962,"Cc1cc(C)c(NC(=O)CSCCN2CCOCC2)c(C)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],2.61576,0.815175996772,2.16573973435797 +73650,"O=C([O-])[C@@H](c1ccc(NC(=O)N2CCCC2)cc1)[NH+]1CCCCCCC1 +",[O][=C][Branch1][C][O-1][C@@H1][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2],0.9543,0.852727374813,3.83052517576763 +168107,"CC[NH+](CC)[C@@H]1CCN(C(=O)c2cccc(SCC#N)c2)C1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch1][S][C][C][#N][=C][Ring1][#Branch2][C][Ring1][P],1.44148,0.815830314989,3.95175421966939 +142129,"Cn1nc(C(=O)N[C@@H]2CCCc3ccc(F)cc32)ccc1=O +",[C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=O],1.7268,0.925556663804,2.71383213530214 +201886,"COc1ccccc1[C@@H](CNC(=O)N1CCC[C@H](CO)C1)[NH+]1CCCC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1],0.8289,0.713468338091,4.09955676522935 +167380,"Cc1csc([C@H]2Cc3ccsc3[C@@H]([C@@H]3CCOC3)[NH2+]2)n1 +",[C][C][=C][S][C][Branch2][Ring1][#Branch1][C@H1][C][C][C][=C][S][C][=Ring1][Branch1][C@@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][NH2+1][Ring1][=C][=N][Ring2][Ring1][Ring1],2.45142,0.92500606527,4.7951276738664 +82755,"C[C@H]1CCC[C@@H](C)C1NC(=O)Nc1ccc(CNS(C)(=O)=O)cc1 +",[C][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N],2.682,0.757260733941,3.18220747729727 +84930,"Cc1ccc(NC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1S(=O)(=O)N(C)C +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],3.04172,0.884867432758,2.9511763179624 +1366,"O=C(N[C@H]1C[NH+](C(CO)CO)C[C@@H]1C1CC1)c1ccsc1 +",[O][=C][Branch2][Ring1][#Branch1][N][C@H1][C][NH1+1][Branch1][Branch2][C][Branch1][Ring1][C][O][C][O][C][C@@H1][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][C][=C][S][C][=Ring1][Branch1],-0.8756,0.577863526051,4.77207375184064 +177412,"COC[C@H](O)CNc1ncnc(OC)c1N +",[C][O][C][C@H1][Branch1][C][O][C][N][C][=N][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N],-0.5134,0.62594781001,2.96232951829566 +124665,"CCOc1ccccc1NC(=O)c1nnn(-c2cccc(Cl)c2)c1CC +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][C][C],4.1341,0.68070575781,2.1235989281331 +150265,"C[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(Br)cc1 +",[C][C@@H1][Branch2][Ring1][#Branch2][S][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.7479,0.632187908936,2.60178166433633 +125383,"O=C([O-])CN(CC(F)(F)F)c1nc(-c2ccccc2)cs1 +",[O][=C][Branch1][C][O-1][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O],1.9287,0.850783195859,2.78871232069742 +677,"Cc1ccc(-n2nc3c(c2NC(=O)C(C)C)C[S@@](=O)C3)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][=Branch1][=C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][S@@][=Branch1][C][=O][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1],2.53752,0.944291701836,3.08668317463827 +153910,"CCOC(=O)C1CCC([NH+](C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Branch1][NH1+1][Branch1][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][C],0.9788,0.764675150118,4.45066679393343 +161408,"COc1cccc2cc(C[NH+](C)[C@@H](C)c3ccc([S@@](C)=O)cc3)oc12 +",[C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1],2.9547,0.729836077613,4.23180682856481 +29833,"CC[C@H](C)N/C(NCc1cccc([N+]2=CCCC2)c1)=[NH+]\C +",[C][C][C@H1][Branch1][C][C][N][/C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][N+1][=C][C][C][C][Ring1][Branch1][=C][Ring1][O][=NH1+1][\C],0.7393,0.432092373975,4.37493438365922 +223651,"CCN(C(=O)c1ccc(C)c(NS(C)(=O)=O)c1)c1ccccc1 +",[C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.03322,0.904850495572,1.93765625649032 +149499,"CS(=O)(=O)N1CC(C(=O)NCCC(c2ccccc2)c2ccccc2)C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1],2.2162,0.812565403418,2.075278593784 +37403,"COc1ccc(C[C@H]([NH3+])c2cncc(Br)c2)cc1F +",[C][O][C][=C][C][=C][Branch1][P][C][C@H1][Branch1][C][NH3+1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S][F],2.5175,0.937219581713,3.24403793606942 +126131,"CC[C@H](CC1CC1)[NH2+][C@@H]1CSCC(C)(C)C1 +",[C][C][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][NH2+1][C@@H1][C][S][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2],2.6602,0.781026542692,5.03984154132381 +225851,"C[C@H](C/C(N)=N/O)NC(=O)N(C)C +",[C][C@H1][Branch1][Branch2][C][/C][Branch1][C][N][=N][/O][N][C][=Branch1][C][=O][N][Branch1][C][C][C],-0.2174,0.255611188821,3.12627708666245 +113092,"c1ccc(N2CCN(Cc3cccnc3)CC2)cc1 +",[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],2.4038,0.837302216859,1.62163760749213 +224026,"C[C@H]1CN(C(=O)c2ccc(Cl)cc2F)C(C)(C)CO1 +",[C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][C],3.1186,0.783016394662,3.04377916376514 +226729,"CCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 +",[C][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][O][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2],5.5628,0.424350314698,2.98501656987287 +8376,"Cc1nc(CNc2cc(N3CCCC3=O)ccc2Cl)sc1C +",[C][C][N][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl][S][C][=Ring2][Ring1][Ring2][C],4.15224,0.877177585528,2.38995809664085 +140061,"Cc1cc(/C=C(/C(=O)c2ccccc2)[N+](=O)[O-])n(C)n1 +",[C][C][C][=C][Branch2][Ring1][=Branch1][/C][=C][Branch1][=N][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1],2.22902,0.370455965204,2.74618292825857 +149621,"CCc1ccc(O)c(NC(=O)[C@H](C)NC(=O)c2ccoc2)c1 +",[C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][Ring2][Ring1][Ring2],2.3046,0.740209239114,2.62927434739994 +3338,"C[C@@H](c1ccco1)N(C)C(=O)c1cn(CC2CCCCC2)nn1 +",[C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][N],3.2846,0.834441002404,2.98886731941767 +31915,"Cc1cccc(Oc2ccc(N[C@H](C)C(=O)N(C)CCC#N)cc2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=C][Ring1][P][=C][Ring2][Ring1][Branch2],3.9598,0.801831903843,2.60540002138172 +70423,"CCC[C@H]1C[C@@]1(O)c1ccc(OC)c(Br)c1 +",[C][C][C][C@H1][C][C@@][Ring1][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2],3.4653,0.897754812191,3.30130902384129 +58476,"C[C@@H](Oc1ccccc1F)C(=O)Nc1c(F)cccc1F +",[C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],3.5099,0.91573937767,2.26822679745233 +190986,"CCCCN(C)C(=O)C(=O)Nc1ccc(C)cc1F +",[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F],2.33112,0.851334260938,2.07891862678244 +120194,"Cc1nc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)o2)cs1 +",[C][C][=N][C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][P][=C][S][Ring2][Ring1][=Branch1],3.88572,0.667375795438,2.36955445828852 +155965,"CN[C@H](c1cc(Br)ccc1F)[C@]1([NH+](C)C)CCC[C@@H](C)C1 +",[C][N][C@H1][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C@][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch2],2.9421,0.838487308476,4.55430158413324 +30726,"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)[C@H]1C[C@H]1c1ccccc1 +",[O][=C][Branch2][Ring1][Branch1][N][C][C][=N][N][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][=N][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6941,0.848250706191,4.07158794229576 +230195,"CC[NH+](CC)C[C@@H]1CCN(S(=O)(=O)c2cc(C)c(C)s2)C1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][Ring1][#C],1.30024,0.863349968563,4.08955154965112 +4258,"CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H](O)[C@@]3(C)CC[C@]12C3 +",[C][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C@@][Branch1][C][C][C][C][C@][Ring1][=Branch2][Ring1][=C][C][Ring1][=Branch1],5.1702,0.627270772409,5.79255316422198 +100274,"Cc1cc(=O)n(CC(=O)N2CCCC[C@H]([NH+](C)C)C2)nc1C +",[C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring2][C],-0.61426,0.844126471753,3.79094335118304 +108722,"O=C(Nc1ccc(OC(F)(F)F)cc1)C1(c2ccccc2)CCC1 +",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2],4.6456,0.844287071019,2.02128263177418 +220672,"C[NH+]1[C@H]2CC[C@@H]1CN(c1[nH+]c3c(cc1C(=O)[O-])CCC3)CC2 +",[C][NH1+1][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][Branch2][Ring1][Branch1][C][=NH1+1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],-1.3913,0.773660895339,6.58101826929666 +198167,"CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccccc2)C1=O +",[C][C][C@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O],2.8657,0.667129388685,2.52841144995314 +222797,"COc1ccc(C2(NC(=O)CCC(C)C)CCCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],4.0169,0.828118949186,2.19493749266164 +63788,"Cc1cc(NC(=O)CCN(C)[C@H](c2ccccc2)c2ccc(F)cc2)no1 +",[C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][#Branch2],4.17212,0.654272700651,2.68062443735278 +161879,"Cn1cnc(CNC(=O)Nc2cc3c(cc2Cl)OCCCO3)n1 +",[C][N][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][C][O][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1],1.9515,0.898053043626,2.65701529744936 +84037,"O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc2ccccc2c1 +",[O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.6429,0.842372149358,2.50451007632677 +241636,"Cc1occc1C(=O)Nc1ccnc2ccc(F)cc12 +",[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1],3.52762,0.756653385451,2.07322672656553 +219355,"CN(C)C(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cccc3cccnc23)C1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C@H1][C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S],5.1408,0.444933428875,2.92450760763633 +150034,"CCOC(=O)CN(CC)C(=O)Cc1cccc(O)c1 +",[C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],1.3463,0.796945792627,2.017486813347 +53981,"C/C(=C\c1cccc(Br)c1)C[NH2+]C(C)C +",[C][/C][=Branch1][=N][=C][\C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][NH2+1][C][Branch1][C][C][C],2.8242,0.859392470636,3.36252186176827 +84791,"Cc1ccc(C(=O)Nc2cccc(NC(=O)[C@H](C)[NH3+])c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1],1.81622,0.809422761797,2.54149654159918 +86347,"C[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccco1 +",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][O][Ring1][Branch1],1.408,0.680429986157,3.35604041713962 +92718,"COC[C@H](Nc1cc(C)[nH+]c(C)n1)c1ccc(C)o1 +",[C][O][C][C@H1][Branch1][S][N][C][=C][C][Branch1][C][C][=NH1+1][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1],2.21356,0.899551818978,4.11106841502443 +36958,"C[NH2+][C@H](C)c1c(C)nn(C[C@H]2C[C@H]3CC[C@@H]2C3)c1C +",[C][NH2+1][C@H1][Branch1][C][C][C][C][Branch1][C][C][=N][N][Branch1][=N][C][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=Ring1][=C][C],2.19034,0.889275936321,5.23678284938681 +162692,"O=C(NCCn1cc[nH+]c1)c1nn2ccccc2c1Cl +",[O][=C][Branch1][O][N][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl],1.0333,0.790666862176,3.55530094128003 +103795,"CCCCc1noc([C@H](C)N2CCN(C(=O)COC)CC2)n1 +",[C][C][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][C][C][C][Ring1][O][=N][Ring2][Ring1][C],1.2638,0.763729340375,2.83332890949569 +105695,"CN(Cc1ccccc1)C[C@H](O)C[NH+]1CCCN(c2nccs2)CC1 +",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N],0.731,0.776280464822,4.10271733596762 +133973,"CC(C)(C)c1ccccc1NC(=O)CCNc1ccccc1[N+](=O)[O-] +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],4.333,0.579487359602,1.99366327631042 +45050,"C#CCN1CC[NH+]2CCCC[C@@H]2C1 +",[C][#C][C][N][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2],-0.6274,0.549153482292,5.44218780310245 +161004,"NC(=O)c1cc(NC(=O)NC[C@@H](CCO)c2ccccc2)ccc1F +",[N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][F],2.2123,0.619921061381,2.56233057083227 +192767,"Cc1ccncc1C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1 +",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][=C][NH1][C][=Ring1][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],2.03932,0.869755138964,3.39623965404356 +179003,"O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2nccnc2c1 +",[O][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.4959,0.435175175897,2.08386095640579 +210931,"Clc1csc(CNc2ccc3cn[nH]c3c2)c1 +",[Cl][C][=C][S][C][Branch1][S][C][N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring1][S],3.8899,0.728089826669,2.5554564279944 +77387,"Cc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)C2=O)c(NC(=O)C2CC2)c1 +",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring1][P][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=C],5.19462,0.681353298906,2.29558939233227 +7732,"Cc1ccccc1OCCCC(=O)N[C@@H]1CCS(=O)(=O)C1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.45732,0.815407463847,2.49609532238152 +234574,"COc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@@H]4C=C[C@H]3C4)cc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=C][C@H1][Ring1][=Branch2][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N],2.0742,0.718812207982,4.15732944120443 +177154,"CC1=C(C(N)=O)[C@H](c2cccnc2)N2NC(c3ccncc3)=NC2=[NH+]1 +",[C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=NH1+1][Ring2][Ring1][Branch2],-1.0058,0.700135294734,3.86858699940369 +132385,"O=C1NC[C@]2(CCCN(Cc3cc(=O)c4cccc(F)c4[nH]3)C2)O1 +",[O][=C][N][C][C@][Branch2][Ring1][P][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][Ring1][N][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1],1.7416,0.885682148508,3.84540750770165 +3593,"O=C([O-])C12C[C@@H]3C[C@H](C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2 +",[O][=C][Branch1][C][O-1][C][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][#C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][Branch1][Ring2][C][Ring1][#C][C][Ring2][Ring1][C],0.8367,0.615637372249,5.46360514482552 +71162,"CCc1ccc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1[N+](=O)[O-] +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],2.5936,0.618644477654,2.74939127051962 +104025,"COC[C@H]1CCN(C(=O)c2cn(C3CCCCC3)nn2)C1 +",[C][O][C][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][O][C][Ring2][Ring1][C],1.8918,0.855305042358,2.86614896121281 +34812,"C[C@H](C=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C +",[C][C@H1][Branch1][Ring1][C][=O][C@H1][C][C][C@@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@@][Ring2][Ring1][Ring1][Ring1][S][C],4.9695,0.642416029165,4.18997324522111 +56543,"C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccc(Cl)c1 +",[C][C@@H1][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.6369,0.655940264885,2.59570016818691 +114920,"Cc1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)c(C)o1 +",[C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1],2.24084,0.815278572282,2.78879743446391 +163120,"COc1cc(OC)c(OC)cc1/C=N\NC(=O)c1ccncc1 +",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][/C][=N][\N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],1.8713,0.65401117878,2.0547606013762 +42993,"Cc1nc2ncnn2c(N2CCC[C@H](C)C2)c1Cc1ccccc1 +",[C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][N][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.25982,0.730523614024,2.86356444633795 +197228,"CC(=O)Nc1ccc(C)c(NC(=O)N(C2CC2)[C@@H](C)C2CC2)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1],3.74822,0.843833152025,2.7065669133721 +239130,"CCCCCC[C@@H](C)NC(=O)c1c(F)ccc(N)c1F +",[C][C][C][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][N][=C][Ring1][Branch2][F],3.6357,0.577607046047,2.64575219964413 +241739,"O=C(NC[C@H]1CCCO1)c1ccc(OCc2cn3ccccc3n2)cc1 +",[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][S][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][P],2.8221,0.736666160757,2.62413335958382 +216822,"NC(=O)C1CCN(C(=O)[C@H]2C[NH+]3CC[C@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1 +",[N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C@H1][C][NH1+1][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][N][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=N][C][C][Ring2][Ring1][=C],-0.1257,0.626590774216,5.1243313463983 +246254,"COc1ccc2c(C)c(CCC(=O)Nc3nc(C)cs3)c(=O)oc2c1 +",[C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.44624,0.691736599372,2.2526118955173 +117161,"C[C@@H](c1ccco1)N(C)C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1 +",[C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.8148,0.745326036752,3.23582930832242 +217051,"N/C(=N/OCc1ccc(F)cc1Cl)c1cccs1 +",[N][/C][=Branch1][S][=N][/O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][S][Ring1][Branch1],3.3777,0.521171861234,2.35372130834486 +202581,"C[C@H](CNC(=O)NCc1cc(C#N)ccc1F)Oc1ccc(Cl)cc1 +",[C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.61748,0.803728875916,2.61800199940369 +46557,"CC(C)C[C@](C)(O)C[NH2+][C@H]1CCOC2(CCCC2)C1 +",[C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][NH2+1][C@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],1.8387,0.80590406045,5.01837099412829 +216012,"Cc1nc(S[C@@H](C)c2ccccc2)[nH]c(=O)c1CC(=O)N1CCN(S(C)(=O)=O)CC1 +",[C][C][N][=C][Branch1][=C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2],1.57792,0.534166736257,3.02603678855097 +36573,"CCS(=O)(=O)[C@H](C)C(=O)Nc1ccccc1Cl +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.1017,0.918927230283,2.43062196045222 +8298,"CCOC(=O)C1(C)CCN(C(=O)NCc2cccc([N+]3=CCCC3)c2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][N+1][=C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][=Branch1],3.07,0.630628079086,3.1779475402596 +172898,"O=C1CN(CC(=O)Nc2nc3ccccc3s2)CCN1 +",[O][=C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][N][Ring2][Ring1][Ring1],0.6666,0.886550316155,2.12676221448958 +16925,"CCc1ccc(Nc2ncccc2N)cc1 +",[C][C][C][=C][C][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][=C],2.9698,0.815703732292,1.80958760578311 +101333,"COCc1nc(C)cc(NCc2cccc(CN3CCO[C@H](C)C3)c2)n1 +",[C][O][C][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][C][Branch1][=N][C][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][=C][=N][Ring2][Ring1][#Branch1],2.76422,0.818546925376,2.84820148345994 +3004,"Cc1cccc2ncnc(-n3cc([N+](=O)[O-])cn3)c12 +",[C][C][=C][C][=C][C][=N][C][=N][C][Branch1][#C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][=C][Ring2][Ring1][C][Ring1][=C],2.03212,0.518630369349,2.54152073839631 +166065,"COC(=O)C(=C/C(Br)=C/N(C)C)C(=O)OC +",[C][O][C][=Branch1][C][=O][C][=Branch1][N][=C][/C][Branch1][C][Br][=C][/N][Branch1][C][C][C][C][=Branch1][C][=O][O][C],1.0567,0.258298922438,3.20109706821887 +49249,"C[C@@H](NC(=O)N[C@@H]1CCOC1)c1nc2ccccc2[nH]1 +",[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1.712,0.803167705928,3.01357334171415 +191319,"Cc1cccc(CN2CC[C@H](c3nnc(-c4cnc(C)cn4)o3)C2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][C][C@H1][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][O][Ring1][N][C][Ring1][P][=C][Ring2][Ring1][Branch2],3.13294,0.719791982176,2.86317622490422 +113773,"CC1(C)C[C@H](NC(=O)Cc2ccccc2)C[C@](C)(CNC(=O)Cc2ccccc2)C1 +",[C][C][Branch1][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N],4.2892,0.691050291257,2.98299070216904 +165849,"O=C([O-])C1(n2cnc3ccccc32)CC[NH+](Cc2cccc3nonc23)CC1 +",[O][=C][Branch1][C][O-1][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][NH1+1][Branch1][#C][C][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][=Branch2],-0.1034,0.549274866393,4.02115613753321 +173417,"C[C@H](SCc1ccccc1)C(=O)N[C@H](C)Cn1cccn1 +",[C][C@H1][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1],2.7097,0.851322921955,2.90395997312093 +97981,"Cc1nc([C@H]2CCCN2C(=O)COc2ccccc2F)ncc1C(=O)NCc1ccccc1 +",[C][C][=N][C][Branch2][Ring1][#Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.59662,0.582211490425,2.78767998676282 +235716,"Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cncc(Br)c2)CC1 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][#C],2.85744,0.802968679659,2.09653952459106 +70695,"O=C(c1csc(C#CCO)c1)N1CC[C@@H]2CCCC[C@@H]2C1 +",[O][=C][Branch1][=C][C][=C][S][C][Branch1][Branch1][C][#C][C][O][=C][Ring1][=Branch2][N][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2],2.7442,0.806246009483,3.4081411458826 +136225,"CC(C)(C)OC(=O)Nc1ccc2ccccc2c1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.1868,0.783234997539,1.62458957983807 +170784,"Cc1cc(Cl)cc(C)c1Oc1cccc([C@H](C)[NH3+])c1 +",[C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=C][C][=C][C][Branch1][=Branch1][C@H1][Branch1][C][C][NH3+1][=C][Ring1][=Branch2],4.05204,0.869098491811,3.01432094935512 +83313,"CCN(c1cc[nH+]c(C(=O)[O-])c1)S(=O)(=O)c1ccccc1 +",[C][C][N][Branch1][S][C][=C][C][=NH1+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.0794,0.803087033898,3.41631311645339 +19134,"COCCCC(=O)N[C@H](C(N)=S)C1CCCCC1 +",[C][O][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=S][C][C][C][C][C][C][Ring1][=Branch1],1.7642,0.551451694291,2.74295726614204 +98964,"CN(C)c1ccc([C@@H]2Nc3ccc(C(=O)NC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@@H]32)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C@@H1][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C][C@H1][C][=C][C][C@@H1][Ring1][Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],4.4879,0.673572312169,3.61568832499073 +5831,"CC(C)Cc1ccc([C@H](O)[C@@H]([NH3+])c2ccccc2)cc1 +",[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][P][C@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],2.9017,0.854842494115,3.11916143379449 +75683,"COc1ccc([C@H](C)[NH+]2CC[C@H](C(=O)[O-])[C@@H]2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][NH1+1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][Branch2][C][C][=C][Ring1][P],-0.2006,0.845191349519,4.7648097779306 +15435,"CCC[NH+]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)OC)C1 +",[C][C][C][NH1+1][C][C][C][=C][Branch2][Ring1][O][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch1],0.8715,0.785070338795,4.05405188951358 +71163,"CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1 +",[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],3.8641,0.728493916043,2.08047873862054 +37593,"COc1cc(C)c(C(=O)N2C[C@@H](C)OC[C@H]2c2ccccc2)cc1OC +",[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][O][C],3.61442,0.819074438631,2.94047072097223 +122155,"O=C(CCc1ccccc1)N1CCN(c2ccccc2)CC1 +",[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],2.968,0.8569342439,1.55720264712758 +48244,"Cc1ocnc1CNC(=O)N1C[C@H](C)O[C@@H](c2ccc(F)cc2)C1 +",[C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C],2.79372,0.931973204415,3.42865024265163 +43112,"CCc1c(C(=O)N(C)CCc2cccs2)cnn1-c1ccccc1 +",[C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8109,0.663789728135,2.27653715181611 +245292,"COc1ccc(Cl)cc1N(C)C(=O)[C@@H]1CCS(=O)(=O)C1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.7461,0.85809883146,2.85926245605439 +15903,"C[C@H]1CO[C@@H](c2ccccc2)[C@H](C)N1Cc1ccn(C)c1 +",[C][C@H1][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][Ring1][=N][C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1],3.3756,0.842920897678,3.56232899304012 +174378,"Cc1cc(C)c(C#N)c(SCC#N)n1 +",[C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][Branch1][S][C][C][#N][=N][Ring1][=N],2.1858,0.69320535743,2.65024131443708 +224181,"CN(C)C(=O)C[NH+](C)Cc1nc(-c2cccs2)no1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2],-0.099,0.856745046426,3.95500136132341 +39516,"CC(C)(C)C(=O)N1CCC[C@H](C(=O)N[C@H]2CC[NH+](CC3CC3)C2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][Ring2][Ring1][C],0.4545,0.799731468847,4.44132426051405 +14803,"C[C@H]1CCN(C(=O)c2cc(=O)[nH]c3c(Br)cccc23)C[C@@H]1O +",[C][C@H1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][Ring2][O],2.1335,0.816356553141,3.19667989903063 +71449,"NC(=O)c1ccc(/C=C/C(=O)NNc2cccc(Cl)c2)cc1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][=Branch1][C][=O][N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],2.5954,0.583908470787,2.06091988324135 +27850,"CCN(Cc1ccccn1)C(=O)c1ccc(NC(=O)c2ccco2)s1 +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][=N],3.6507,0.712827034436,2.40764162079203 +139361,"C[C@@H](O)C[C@H]1CCCCCN1C(=O)CC1CCCC1 +",[C][C@@H1][Branch1][C][O][C][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1],3.1088,0.839088180169,3.00031939877738 +238313,"C[NH+](C)C1(C(=O)Cc2cccc(F)c2)CCCCC1 +",[C][NH1+1][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][S],1.7847,0.885718690635,3.27218769533874 +16077,"Cc1cc(Br)cc(C)c1NC(=O)c1ccc2cc[nH]c2c1 +",[C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],4.79954,0.659451804152,2.11598390726398 +139585,"Cc1cccc(NC(=O)[C@H]2CCC[NH+](Cc3c(C)nc4sccn34)C2)n1 +",[C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Branch1][P][C][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1][C][Ring1][S][=N][Ring2][Ring1][=Branch2],1.84124,0.741540228431,4.28364414984473 +102256,"C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1cc(Cl)ccc1Cl +",[C][C@H1][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],4.989,0.613091704456,2.44097136460325 +76720,"O=C(NCCN1CCCCC1=O)c1cc(COc2ccc3ncccc3c2)on1 +",[O][=C][Branch1][=N][N][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][=C][Branch1][P][C][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][N][=Ring1][P],2.5441,0.660165631727,2.39974926541263 +85584,"CS[C@H]1CC[C@@H](NC(=O)CCCc2ccc(C)cc2)C1 +",[C][S][C@H1][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C],3.71802,0.840830174715,2.89173145982109 +104578,"Cc1nc(N2CCOCC2)ncc1C(=O)Nc1ccc(O)cc1 +",[C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],1.57952,0.843960463077,2.09520340933747 +216061,"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1N1CCCCC1 +",[C][C][S@@][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],3.8782,0.792065642701,3.38563809284084 +196846,"Cc1cnc([C@H](C)NC(=O)NCCc2nc3ccccc3s2)s1 +",[C][C][=C][N][=C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][S][Ring2][Ring1][=Branch1],3.66412,0.720808811028,2.87984773899809 +249304,"COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCc1ccc(Cl)cc1 +",[C][O][C][=N][C][=C][Branch1][P][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.94834,0.415630699515,2.32936292582789 +39846,"O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1Cc1ccccc1 +",[O][=C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.6148,0.395525463645,2.37226383915058 +178138,"CC1(C)[C@H]([N+](=O)[O-])C[NH+](Cc2ccccc2)C[C@@H]1[N+](=O)[O-] +",[C][C][Branch1][C][C][C@H1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][P][N+1][=Branch1][C][=O][O-1],0.4019,0.656560079337,4.82431615903202 +106905,"CC(C)c1nnc([N-]S(=O)(=O)c2cccnc2)s1 +",[C][C][Branch1][C][C][C][=N][N][=C][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][#C],2.4506,0.859333330399,3.54392127214576 +92690,"O=S(=O)(NC[C@H](c1c[nH]c2ccccc12)[C@@H]1CC=CS1)c1ccc2c(c1)OCCCO2 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][N][C][C@H1][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],4.4105,0.549779333225,3.70659230481187 +204342,"CC(=O)c1cc(C(=O)NC[C@H]2CC[C@H](C(=O)[O-])O2)n(C)c1 +",[C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][Branch1][C][C][C][=Ring2][Ring1][C],-0.745,0.752690350993,3.68014997312093 +65433,"CCCC/[NH+]=C(\[S-])Nc1ccc(Cl)cc1 +",[C][C][C][C][/NH1+1][=C][Branch1][C][\S-1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.5355,0.366025149159,3.43876938254018 +75203,"COc1ccc(SCC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][Ring2][Ring1][#Branch1],3.43,0.756010666353,2.35767021858178 +217017,"Cc1nnc(CN(C(=O)c2nc(C3CC3)n3ccccc23)C(C)(C)C)o1 +",[C][C][=N][N][=C][Branch2][Ring2][=Branch1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=Ring1][N][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][=Branch2],3.34402,0.705527747421,2.92469872023289 +171735,"CC[NH2+][C@H](c1ccc(Cl)cc1F)[C@@H]1CCCO1 +",[C][C][NH2+1][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C@@H1][C][C][C][O][Ring1][Branch1],2.2825,0.882737896396,4.05055466529855 +138076,"O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2c(s1)CCc1ccccc1-2 +",[O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],3.1434,0.688715004647,2.23587763013275 +199411,"CCCCOc1ccc(-c2cc(C(=O)NN)c3ccccc3n2)cc1 +",[C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2],3.6842,0.303150525152,1.9076396977151 +196017,"COC(=O)CC(=O)Nc1ccccc1C(=O)N1CCCC1 +",[C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],1.4242,0.678892673555,1.8302462279941 +94730,"CC(C)(C#N)c1ccccc1CO/N=C(/N)Cc1cccnc1 +",[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][/N][=C][Branch1][C][/N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],2.91428,0.500642907075,2.69451894457147 +27554,"COc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][=N][C][C][=C][Ring2][Ring1][Branch2][O][C],3.13976,0.701177616132,2.09272115413012 +154253,"Cc1ccc(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][F],3.09834,0.932764125174,1.83443965444882 +209083,"c1sc(CCN[C@H]2CC[NH+](C3CC3)C2)nc1C1CCCCC1 +",[C][S][C][Branch2][Ring1][C][C][C][N][C@H1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=N][C][=Ring1][S][C][C][C][C][C][C][Ring1][=Branch1],2.1425,0.84387657495,4.45158734301162 +162188,"O=c1c2cc3c(=O)n(-c4ccccc4Cl)ccc3nc2ccn1Cc1ccccn1 +",[O][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=Ring1][=C][N][=C][Ring2][Ring1][C][C][=C][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1],3.7973,0.408219843151,2.44003689745968 +215853,"CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][N],2.8531,0.782076295876,1.85789872781544 +11310,"C[NH+]1CCC(CCNC(=O)NC2(c3cccc(Cl)c3)CC2)CC1 +",[C][NH1+1][C][C][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1],1.9431,0.760102914888,3.52239113392058 +73909,"CC(C)(Cc1cccc(Cl)c1)C(=O)OCc1cccnc1 +",[C][C][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1],4.0471,0.753894433221,2.1169202827529 +212066,"CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)C2 +",[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch2][Ring2][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][C][=Branch1][C][=O][C][Ring2][Ring1][O],3.5526,0.69580504428,4.04692857676487 +177350,"CC[NH2+][C@@H](Cc1cc(Br)ccc1F)c1ccc(F)cn1 +",[C][C][NH2+1][C@@H1][Branch1][=C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],2.9894,0.880501913307,3.69433287729981 +86029,"COC(=O)COc1nc2n(c(=O)c1Cc1ccc(Cl)cc1)CCS2 +",[C][O][C][=Branch1][C][=O][C][O][C][N][=C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][S][Ring1][S],2.145,0.598284856191,2.62617918408052 +225209,"COC[C@@](C)(C#N)NC(=O)CC1CCC(C)(C)CC1 +",[C][O][C][C@@][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2],2.63778,0.828939903627,3.30044884702306 +208925,"O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1 +",[O][=C][Branch2][Ring1][Branch1][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N],4.403,0.723078835742,2.90011849550697 +134158,"CC(C)CC[NH2+]C1CCN(C(=O)C(C)(C)C)CC1 +",[C][C][Branch1][C][C][C][C][NH2+1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N],1.633,0.821301962702,3.54322215676114 +112524,"CN(CC(C)(C)O)C(=O)c1nn(-c2ccccc2)c2c1CCCCC2 +",[C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][C][C][Ring1][#Branch1],2.9841,0.861226766817,2.46746068672609 +14309,"CC(C)c1cccc(OCC(=O)N(C)Cc2ccccc2O)c1 +",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring2][Ring1][Ring2],3.553,0.865792061155,1.95286212874306 +46047,"CCOc1ccc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1Cl +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][C][=C][Ring2][Ring1][Ring2][Cl],3.6205,0.472170483633,2.16206641345747 +82062,"CC[C@H](O)C[NH+]1CCC(NC(=O)c2cn(Cc3cccs3)nn2)CC1 +",[C][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][O][C][C][Ring2][Ring1][Ring2],-0.0641,0.661763552731,4.10866199940369 +148607,"NC(=O)NCc1ccc(NC(=O)[C@H](Oc2ccccc2)c2ccccc2)cc1 +",[N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],3.6137,0.573752105463,2.32231745318886 +144924,"CCC([NH3+])(CC)C(=O)NCC12CC3CC(CC(C3)C1)C2 +",[C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.1197,0.79857061891,4.47867646073582 +53846,"CN(Cc1nccs1)C(=O)Cn1c(C2CCCCC2)nc2ccccc21 +",[C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],4.1991,0.651324099796,2.41771876071872 +63998,"O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(Cl)c1Cl)N2)N1CCOCC1 +",[O][=C][Branch2][Ring2][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][C][=C][C][C@H1][Ring1][Branch1][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][Ring2][Ring1][C][N][C][C][O][C][C][Ring1][=Branch1],5.2923,0.636699874383,3.44811996445884 +246809,"CC(C)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],4.1137,0.859893068375,2.9493888395177 +48712,"COCCN1C[C@H](C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)CC1=O +",[C][O][C][C][N][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][=O],2.2024,0.802803888035,4.41302049844442 +69251,"Brc1ccc(-c2ccc(CN[C@@H]3C[NH+]4CCC3CC4)o2)c(Br)c1 +",[Br][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][#C][C][N][C@@H1][C][NH1+1][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][O][Ring1][#C][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch1],3.2383,0.751587039476,4.80407525857966 +15267,"CCN(c1cc(C(N)=S)ccn1)C(C)C +",[C][C][N][Branch1][S][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=S][=C][C][=N][Ring1][=Branch2][C][Branch1][C][C][C],1.9505,0.79670647833,2.55824234957314 +27820,"CC[C@@H]1NN=C(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)S1 +",[C][C][C@@H1][N][N][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Ring1][N][C][S][Ring2][Ring1][Branch1],2.27004,0.733558386224,3.47696021362024 +130689,"CC(C)(CNC(=O)C1CC=CC1)[NH+]1CCc2ccccc2C1 +",[C][C][Branch1][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],1.4886,0.819508567017,4.0297429116226 +79199,"C#CCCN1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1 +",[C][#C][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2],1.5945,0.796908757478,2.20489434245156 +232211,"Cc1nc2ccccc2n1[C@H]1CCN(C)C1=O +",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O],1.74792,0.752438921838,2.78069272968299 +179902,"C=CCNC(=O)C(=O)NCCC[NH+](C)C +",[C][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C],-2.0606,0.287140126507,3.63645273418853 +167176,"CCOC(=O)N1CCN(S(=O)(=O)c2cc(OC)c(Br)cc2C)CC1 +",[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1],2.22892,0.747460301001,2.16851659097227 +120620,"C/C(=N\NC(=O)COc1ccccc1C)c1ccco1 +",[C][/C][=Branch2][Ring1][C][=N][\N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1],2.50722,0.670723795942,2.0497587103712 +101442,"O=C(NCc1ccccc1)C1CCN(C(=O)C2CCOCC2)CC1 +",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C],1.968,0.923107502363,1.92934665014386 +207294,"C[C@H]1C[C@@H]([NH2+][C@@H]2CCOC2)c2ccccc2S1 +",[C][C@H1][C][C@@H1][Branch1][=Branch2][NH2+1][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S],1.9643,0.872880895622,4.65356687752543 +149449,"Cn1cnnc1C1CC[NH+](Cc2ccnn2C)CC1 +",[C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][=N],-0.4889,0.842937779348,4.12266824422382 +140428,"CSCC[NH+](C)[C@@H](C)C(=O)Nc1c(C)cccc1C +",[C][S][C][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],1.50814,0.836488294458,3.95686660843047 +82521,"Cc1ccc(NC(=O)CN(C)Cc2cncs2)nc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][N][=C][S][Ring1][Branch1][N][=C][Ring2][Ring1][C],1.91702,0.911511149812,2.43045407172964 +54162,"NC(=O)[C@H](NNC(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1 +",[N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.5935,0.718451350931,2.57922965708001 +181627,"COc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O],4.9161,0.608024484701,2.52686909134168 +13964,"Cc1ccc(-n2c(C)nnc2SCc2cc(F)cc3c2OCOC3)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],4.18204,0.618829154011,2.50657718177135 +127900,"CCc1nn(C)cc1/C=C/C(=O)c1ccc(F)c(Cl)c1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],3.6711,0.61923212864,2.5293370541327 +184093,"CCC[NH2+][C@@H]1CCC[C@H](COC(C)C)C1 +",[C][C][C][NH2+1][C@@H1][C][C][C][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][C][C][Ring1][O],1.9436,0.722349194454,4.55607793303114 +224976,"COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2F)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring2],4.0079,0.820000341701,2.67627027034124 +213167,"CC[NH2+][C@@H](C)c1csc(NC(=O)[C@@]2(C)CCCO2)n1 +",[C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=N][Ring1][=C],1.295,0.865789166247,4.43122902625682 +180513,"Cc1cccc(CN[C@@H]2CCCN(Cc3ccccc3)C2=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring1][=Branch1],3.27582,0.903759242312,2.32860357868079 +153030,"CC[C@@H](C)C[C@@H](C)NC(=O)C(=O)Nc1cccc(C(=O)N2CCCC2)c1 +",[C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N],2.802,0.761930180989,2.83159545753704 +112226,"O=C([O-])C=CC(=O)NNC(=O)CSc1ccc2ccccc2n1 +",[O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],-0.2196,0.46016813672,2.70401101557738 +234162,"CCC(CC)NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 +",[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][S],3.1218,0.884939298136,2.05954329350051 +47236,"CC(C)(C)[C@H](NCc1cccc(Cl)c1)C(N)=O +",[C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][N][=O],2.3296,0.86768308159,2.54172657583684 +65441,"Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccco3)CC2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1],0.98584,0.919323054977,3.37358758362472 +30075,"O=S(=O)(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)c1ccc2c(c1)OCCO2 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][=N][N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.3099,0.620762032803,2.64568273995066 +153741,"C[C@@H](NC(=O)CCn1cc(Cl)cn1)C12CC3CC(CC(C3)C1)C2 +",[C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],3.6477,0.868878333539,4.18389571702978 +214753,"Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c12 +",[C][C][=N][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][N][Ring2][Ring1][=Branch2],2.61682,0.62685463846,2.58263584084581 +45913,"CCOC(=O)CSc1nc(C2CC2)ns1 +",[C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][S][Ring1][Branch2],2.0707,0.588565200298,2.65399905286985 +205173,"O=C(CNc1ccccc1OC[C@@H]1CCCCO1)N1CCCCCCC1 +",[O][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][Branch2],3.8391,0.811106222796,2.55888920373966 +162966,"Cc1c(OCc2nnn[n-]2)ccc2c3c(c(=O)oc12)CCC3 +",[C][C][=C][Branch1][#Branch2][O][C][C][=N][N][=N][N-1][Ring1][Branch1][C][=C][C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=Ring1][#Branch1][C][C][C][Ring1][=Branch2],1.31132,0.680390461047,3.51345749180214 +39170,"CC(=O)Nc1ccc(C[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][NH2+1][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1],1.415,0.842487110757,3.37995262111075 +23143,"Cc1ccnc(Nc2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)cs2)c1 +",[C][C][=C][C][=N][C][Branch2][Ring2][=Branch1][N][C][=N][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][S][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O],2.09642,0.542392436271,2.29598183872303 +16,"Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][S],4.22504,0.577048775827,2.42903740600651 +6879,"CN(C)S(=O)(=O)c1ccc(N=[N+]=[N-])c([N+](=O)[O-])c1 +",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][N][=N+1][=N-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N],1.7869,0.273339417237,2.67191100700664 +82520,"[NH3+][C@@H](Cc1ccncc1)Cc1nccs1 +",[NH3+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=N][C][=C][S][Ring1][Branch1],0.9338,0.845530400259,3.56954213377922 +114545,"O=C(CCSc1ccccc1)Nc1nc2c(F)cccc2s1 +",[O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],4.5563,0.666040400146,2.04164811680214 +150503,"CC(C)C[C@H]1C[NH2+]CC[C@@H]1c1cccc2c1OC(C)(C)C2 +",[C][C][Branch1][C][C][C][C@H1][C][NH2+1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1],3.1131,0.896682327791,4.34927591836213 +240534,"CCc1nnc([O-])c(C(=O)NC[C@](C)(O)c2ccc(F)cc2)c1CC +",[C][C][C][=N][N][=C][Branch1][C][O-1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C][C],1.4516,0.833191577102,3.46945453334034 +153312,"O=C(Cc1c(F)cccc1Cl)N(Cc1cccs1)c1ccc2c(c1)OCCO2 +",[O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],5.0877,0.556915741959,2.39952549338061 +238968,"O=C(CSc1nc2cc(Cl)ccc2s1)N[C@@H]1CCCc2ccccc21 +",[O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],5.2356,0.598755957905,2.64587885925617 +86634,"c1ccc2c(c1)nnn2C[NH2+]C1CCCCC1 +",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1],1.2849,0.874758543944,3.24722857279078 +81510,"Cc1ccc(C)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][N][=N][C@@H1][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring2][Ring1][C][=C][Ring2][Ring1][=N],3.02784,0.747350828618,3.28158464863363 +142767,"COc1ccc(NC(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)cn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][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][C][=N][Ring2][Ring1][=Branch2],2.82492,0.863327848066,2.0205493384614 +71060,"Cc1cc(Br)c(C)c([C@@H]2N[C@H](C(=O)[O-])CS2)c1O +",[C][C][=C][C][Branch1][C][Br][=C][Branch1][C][C][C][Branch1][#C][C@@H1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][S][Ring1][Branch2][=C][Ring1][S][O],1.22504,0.862965093543,4.20256216329606 +43343,"Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)NC(=O)CCC2=O +",[C][C][=N][N][C][=Branch2][Ring1][#C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][Branch2][=O],2.66892,0.815642140252,2.72668505945556 +23648,"CCOc1cccc(/C=N/c2ccc3c(c2)CCC3)c1O +",[C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][/C][=N][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][P][O],4.0302,0.828686733958,2.33974929508539 +76113,"O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)[C@H]1COc2ccccc2O1 +",[O][=C][Branch2][Ring1][=Branch1][N][/N][=C][/C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],2.9129,0.467663631452,3.14746112028281 +53298,"CN(C)S(=O)(=O)c1cc(C(=O)N2CCC(C)(C)C2)ccc1Cl +",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][Cl],2.4624,0.845434401528,2.258642190078 +79014,"CCCn1cc[nH+]c1CN1C[C@@H](C[NH+]2CCCCC2)[C@@H](CO)C1 +",[C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][N][C][C@@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][C][Ring1][=C],-0.1787,0.755377189005,5.43563740005984 +122429,"O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 +",[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Ring2],4.2236,0.713329446523,2.52609173955672 +156877,"COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccccc12 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C@@H1][N][Ring1][#Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@H1][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@][Ring1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],4.9108,0.494943556105,4.21393584249498 +9907,"COC(=O)C1(OC)CCOCC1 +",[C][O][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][C][C][O][C][C][Ring1][Branch2],0.355,0.579388420712,2.82984226070854 +116404,"COc1cccc(NC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2],3.3665,0.812210645121,2.34059669906124 +208315,"O=S(=O)(Nc1ccc(Br)cc1Cl)c1ccc(F)cc1 +",[O][=S][=Branch1][C][=O][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.0424,0.860741371539,1.74709539322866 +220464,"Cc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2C#N)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][=Branch2],4.2622,0.653452263337,2.02629227532645 +8,"Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N +",[C][C][C][Branch1][=C][/C][=N][/C][=C][C][Branch1][C][Br][=C][C][=N][Ring1][#Branch1][=C][Branch1][C][O][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][#Branch1][C][#N],4.2813,0.483078613889,3.07393531066948 +227579,"CC1CCC(N2C[C@H](C(=O)NCCCn3nc4ccccn4c3=O)CC2=O)CC1 +",[C][C][C][C][C][Branch2][Ring2][Ring1][N][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][Branch1][=O][C][C][Ring2][Ring1][N],1.4295,0.75214151015,3.01940840022557 +246089,"CCOC(=O)c1cccc(NC(=O)Cn2ccc3c(=O)n(C)ccc32)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=Ring1][Branch2][Ring1][O][=C][Ring2][Ring1][Branch1],2.1554,0.715192730568,2.16725688672393 +84876,"COc1ccc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C(=O)[O-])cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2],-0.4254,0.734163060309,3.25303149792459 +68799,"CN(C)c1ccc(NC(=O)c2ccoc2)cn1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=C],1.9929,0.881769439205,2.23518196645594 +220668,"Fc1ccc2c(c1)[C@H](Nc1ncccn1)CCS2 +",[F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][S][Ring1][=C],3.2647,0.885215415735,2.89342357673711 +108342,"N#Cc1ccccc1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O +",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=O],2.55548,0.822379542885,2.0483239635767 +226071,"CCCn1cnc2ccc(Br)cc2c1=O +",[C][C][C][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=O],2.569,0.835848922764,1.97370784407864 +159415,"CC[C@H](NC(=O)[C@@H](CC)Oc1cccc(C)c1)c1ccccc1 +",[C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.41992,0.786524726469,2.63201062270402 +236665,"C[C@]1(C(=O)[O-])[C@H]2CC[C@H](C2)[C@H]1C(=O)[O-] +",[C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O-1],-1.4614,0.571826304862,5.72414873232641 +55002,"O=[N+]([O-])c1cc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)ccc1Cl +",[O][=N+1][Branch1][C][O-1][C][=C][C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][=N][O][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][Cl],4.7559,0.366770018911,2.28593410484828 +127256,"CCC[C@@H](C)[C@@H](CC)[NH2+][C@@H]1CCO[C@]2(CCSC2)C1 +",[C][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][C][NH2+1][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2],2.8193,0.80690468901,5.69424637942195 +172947,"CNS(=O)(=O)CC(=O)NCCc1ccc(-n2cccn2)cc1 +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],0.0802,0.775386354287,2.29782980879966 +143664,"C[C@@H]([NH2+][C@H]1CCCS(=O)(=O)C1)c1cc(F)ccc1O +",[C][C@@H1][Branch1][S][NH2+1][C@H1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O],0.7329,0.875977322013,4.25327068082867 +14454,"CC[C@](C)([C@@H](O)C1CCCC1)[NH+]1CCCC1 +",[C][C][C@][Branch1][C][C][Branch1][N][C@@H1][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1],1.3849,0.751603404755,4.87662405880633 +82982,"CCc1ccc(CCNC(=O)N[C@@H]2CCC[C@@]2(C)CO)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][O][C][=C][Ring2][Ring1][Ring2],2.6418,0.753803090288,3.12325973468942 +114478,"CCS(=O)(=O)CCn1cc(NC(=O)c2ccc(C)c(F)c2)cn1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring1][S],2.01762,0.877186866891,2.27768043231449 +248470,"COc1ccc(NC(=O)N(C)Cc2ccc(C#N)cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2],3.23078,0.926639385209,1.7916501561942 +31058,"C[C@H]1CCCC[C@@H]1Oc1nc(C(F)(F)F)ccc1C(N)=[NH2+] +",[C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][N][=NH2+1],1.5223,0.662790270953,3.8341799326351 +228422,"CC(C)[NH+]1CC(=O)N(/N=C/c2ccccc2)[C@H]1c1ccccc1 +",[C][C][Branch1][C][C][NH1+1][C][C][=Branch1][C][=O][N][Branch1][O][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.8548,0.865778031284,3.9054412305577 +120839,"C[NH+](C)[C@H]1CCN(c2cc(-c3ccc(F)cc3)nc3ccnn23)C[C@@H]1O +",[C][NH1+1][Branch1][C][C][C@H1][C][C][N][Branch2][Ring1][O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=N][N][Ring1][S][Ring1][Branch1][C][C@@H1][Ring2][Ring1][=Branch1][O],0.6195,0.735816510386,4.01073750535409 +142798,"Cc1ccc(COc2ccc(CBr)nc2)cc1 +",[C][C][=C][C][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][C][Br][N][=C][Ring1][Branch2][C][=C][Ring1][S],3.86392,0.772646052203,1.99837553003522 +92943,"O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCN1CCOCC1 +",[O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Ring2][Ring1][#Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],2.5786,0.446805066968,2.84568956247917 +131976,"Cn1ncnc1NC(=O)N1CCCN(c2nccs2)CC1 +",[C][N][N][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N],1.0158,0.908251956105,2.68419847541325 +40087,"C[C@@H](C(=O)N1CCCc2ccccc21)S(=O)(=O)c1nc2ccccc2[n-]1 +",[C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][Ring1][=Branch2],2.3336,0.709531891198,3.64856229011275 +242946,"COc1cc(N)c(C)c(Br)c1 +",[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][=Branch2],2.34832,0.73169188558,2.1947085591089 +53681,"O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCCCC1 +",[O][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][S][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C][N][C][C][C][C][C][C][Ring1][=Branch1],2.2964,0.800580754384,2.33217139081651 +239193,"O=C(Cn1ccc2occc2c1=O)C1CCOCC1 +",[O][=C][Branch1][S][C][N][C][=C][C][O][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][O][C][C][Ring1][=Branch1],1.5902,0.848888209271,2.67861509737067 +100872,"CCn1cc(S(=O)(=O)[N-]c2cc(F)cc(F)c2)cn1 +",[C][C][N][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring1][P],2.5753,0.865185918392,3.50535989027008 +27522,"COc1ccc(C[NH2+]C[C@@H](C(C)C)N(C)C)cc1F +",[C][O][C][=C][C][=C][Branch1][P][C][NH2+1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][Ring1][S][F],1.4839,0.820209900803,3.68893391489636 +59595,"CC[NH+]1CC[C@H]([NH2+]C2CCC(C[NH+](C)C)CC2)[C@H](C)C1 +",[C][C][NH1+1][C][C][C@H1][Branch2][Ring1][C][NH2+1][C][C][C][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][C][Ring1][#Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][C],-1.4337,0.583823363626,6.53266781635104 +7634,"Cn1cc([C@H](O)CNC(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)cn1 +",[C][N][C][=C][Branch2][Ring1][=C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch2],2.3176,0.800192790947,3.66665737801536 +137598,"C[C@H](C#N)Oc1ccc([C@H]2NC(=O)c3ccc(Cl)cc3N2)cc1 +",[C][C@H1][Branch1][Ring1][C][#N][O][C][=C][C][=C][Branch2][Ring1][Branch1][C@H1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][=C][Ring2][Ring1][C],3.48498,0.884674309989,3.25122340376911 +226435,"CCC[C@@H](C)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 +",[C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1],2.9701,0.804077575561,2.70393393631348 +129767,"O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 +",[O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][S][Ring1][=N],3.5921,0.732776055984,3.03505457627378 +126510,"OCC[C@@H](O)c1ccc2c(c1)OCO2 +",[O][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],0.8311,0.763348944757,2.59375173353457 +224948,"O=C(Nc1nnc(C2CC2)s1)C1(n2cnnn2)CCCCC1 +",[O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][C][C][C][Ring1][O],1.7001,0.927981864662,3.01168585718676 +56516,"CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 +",[C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],4.176,0.763472984167,2.16900485654655 +36192,"Cc1cccnc1[C@@H](NC(=O)NC[C@@H](C)CCO)C(C)C +",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][O][C][Branch1][C][C][C],2.40482,0.722626829486,3.21122203789826 +2368,"CCn1c(=O)n(-c2cc(Cl)ccc2C)c(=O)c2c3c(sc21)CN(C(C)=O)CC3 +",[C][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][S][C][=Ring1][Branch1][Ring2][Ring1][Ring1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][O],3.10022,0.635082538601,2.60812262957775 +43099,"O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)NCCN1CCOCC1 +",[O][=C][Branch2][Ring1][S][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][P][Ring1][#Branch1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1],3.4941,0.609576047377,2.27941992133235 +7521,"CCOC(=O)c1cccc(N[C@H]2CS[C@@H](C)C2)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C@H1][C][S][C@@H1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][=N],3.1692,0.836614170291,3.16882223116937 +139968,"O=C(Cc1c(Cl)cccc1Cl)Nc1nc(C[NH+]2CCCCC2)cs1 +",[O][=C][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][N],3.1999,0.818176174479,3.40689099796995 +175312,"COc1ccc(N2C[C@H](C(=O)Nc3cccc(-n4c(C)c[nH]c4=O)c3)CC2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][N][C][Branch1][C][C][=C][NH1][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N],2.47422,0.679838269357,2.7491054294494 +2668,"Cc1cnc(C(C)(C)NC(=O)N[C@H]2C[C@H]2C2CCCCC2)s1 +",[C][C][=C][N][=C][Branch2][Ring1][O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Branch1],3.95462,0.851669599645,3.67318430044624 +130650,"CCc1n[nH]c(SCc2ccc(NC(C)=O)cc2)n1 +",[C][C][C][=N][NH1][C][Branch2][Ring1][Ring1][S][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=N][Ring1][P],2.6178,0.821022150033,2.31284125121683 +4291,"COc1cc(/C=C/C(=O)Nc2nnc(Cc3ccccc3)s2)cc2c1OCCO2 +",[C][O][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][/C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][=C][C][=C][Ring2][Ring1][#Branch1][O][C][C][O][Ring1][=Branch1],3.5606,0.611986793216,2.43502112061625 +115430,"Fc1cccc(F)c1N[C@@H]1CCOC2(CCCC2)C1 +",[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C@@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],3.8685,0.849760756711,3.43553900144715 +187380,"C[C@@H]([C@H](C)S(C)(=O)=O)N(C)C(=O)CCCc1c[nH]c2ccccc12 +",[C][C@@H1][Branch1][=N][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],2.7706,0.829793570462,3.2118537128918 +120768,"CC(C)(C)Oc1cc(C(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)ccn1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][=Branch1],4.17088,0.785690936869,3.40833535096403 +154006,"C=C(OC)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C +",[C][=C][Branch1][Ring1][O][C][C@@][Branch1][C][O][C][C][C@@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][=C][C][C@][Ring1][S][Ring2][Ring1][Ring2][C],4.3296,0.575024496909,4.53938975677473 +142189,"C#Cc1cc(F)c(NC(=O)NCC2(CC)CC2)c(F)c1 +",[C][#C][C][=C][C][Branch1][C][F][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][C],3.2578,0.802162148729,2.76820810308374 +6167,"CSc1ccc(N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)[nH+]n1 +",[C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C@@H1][C][C@@H1][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][NH1+1][=N][Ring2][Ring1][Ring1],2.6969,0.877931542027,4.1932384977111 +231381,"CC(C)[NH+]1CCCN(C(=O)CCNC(=O)/C=C/c2ccco2)CC1 +",[C][C][Branch1][C][C][NH1+1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Branch1],0.3247,0.753605656404,3.87687456269218 +197211,"C=C(C)c1cccc(C(C)(C)NC(=O)N/N=C/c2ccc(N(C)C)cc2)c1 +",[C][=C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch2],4.3541,0.566325148427,2.55472367493573 +244619,"O=C([O-])c1cn(-c2ccccc2)c2c1N=C(O)C[C@@H]2c1cccs1 +",[O][=C][Branch1][C][O-1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][N][=C][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1],3.0259,0.789096524453,3.68045025618028 +124351,"O=C(NCCNc1cnc2ccccc2n1)c1c(F)cccc1F +",[O][=C][Branch2][Ring1][Ring1][N][C][C][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],2.7499,0.703124804916,2.12462678392313 +239523,"CC(C)CCNC(=O)Nc1ccccc1OC(C)C +",[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C],3.6414,0.802180007557,1.83539657666061 +233378,"Cc1cccc([C@H]2CCCN2C(=O)C(=O)Nc2cccnc2N2CCOCC2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][P][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][N],2.52882,0.808778814991,2.82488447595707 +182044,"CCC(=O)Nc1c(C)cc(N)cc1C +",[C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][C],2.23414,0.70762511271,1.95585522186678 +227489,"COc1ccc2sc(OC3CCN(C(=O)c4cc(-c5ccco5)n[nH]4)CC3)nc2c1 +",[C][O][C][=C][C][=C][S][C][Branch2][Ring2][C][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],3.9716,0.502978401559,2.68087088588504 +118772,"Cc1cc(C)cc(CN2C(=O)N[C@](C)(c3cccc(C(N)=O)c3)C2=O)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][S][=O][=C][Ring2][Ring1][=Branch2],2.36954,0.82900207428,2.66755899591931 +182198,"O=c1c2ccccc2nnn1Cc1nc(CCc2ccccc2)no1 +",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][#Branch2][C][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][=N],2.008,0.557911277913,2.17973231725772 +73512,"CC(=O)N1CCC(C(=O)Nc2ccc(C)c(Cl)c2)(c2ccccc2)CC1 +",[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],4.16722,0.846859288095,2.13516415753532 +35347,"O=C(c1ccsc1)N1CCC[C@H]1c1nnc2ccccn12 +",[O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],2.7681,0.726579932548,2.87604222485029 +157544,"COC(C)(C)C[C@H](C)NC(=O)N1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1 +",[C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][S],2.95372,0.791989495774,3.21674707544155 +134041,"CC(C)C[NH+](CC(N)=O)[C@@H]1CCC[C@H](C2CC2)C1 +",[C][C][Branch1][C][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C@@H1][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2],0.9814,0.738648355468,4.77997792575842 +19534,"C[C@@H]1CN([C@@H](C[NH3+])c2ccccc2C2CC2)CCO1 +",[C][C@@H1][C][N][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][O][Ring2][Ring1][C],1.5677,0.901554945358,3.70782196287995 +198612,"CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCC(c3nnc4ccccn34)CC2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch2][NH1+1][C][C][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Ring2],1.501,0.876172392945,4.06157868310703 +151926,"CO[C@@]1(C)C[C@H](Nc2cc(C(F)(F)F)nc3ncnn23)C1(C)C +",[C][O][C@@][Branch1][C][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=N][C][=N][N][Ring1][=N][Ring1][Branch1][C][Ring2][Ring1][Ring1][Branch1][C][C][C],2.7586,0.932770455575,4.07367937628294 +229318,"O=C1N/C(=N\N=C\c2cccc(Cl)c2)S[C@H]1Cc1ccccc1 +",[O][=C][N][/C][=Branch1][#C][=N][\N][=C][\C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][C@H1][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.5042,0.666553458881,3.15959600118366 +198452,"CC1(C)CN(C(=O)[C@@H]2Cc3ccccc3O2)CCO1 +",[C][C][Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][O][Ring2][Ring1][C],1.6275,0.777570299675,2.86674175803362 +227553,"O=C(C1CC1)N1CCC[C@@H](CNc2ccnc(C(F)(F)F)n2)C1 +",[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][Ring2][Ring1][C],2.5559,0.92089895491,2.97066087273935 +137861,"COc1ccc2c(c1)OC[C@@H](CNC(=O)N1CCOCC1)C2 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][P],1.2881,0.924421499962,2.73811008195227 +59869,"CCn1c(=O)oc2cc(NS(=O)(=O)c3ccc(CC(C)C)cc3)ccc21 +",[C][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2],3.6137,0.696281385316,2.18532179715597 +52110,"COc1ccc(-c2noc(Cn3c(=O)n(Cc4ccco4)c(=O)c4ccccc43)n2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring2][N][C][=N][O][C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],2.92,0.3610460427,2.44821908300386 +207030,"CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)nnc12 +",[C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][=C][=N][N][=C][Ring2][Ring1][#C][Ring2][Ring1][#Branch1],2.8057,0.401882875401,2.58775157907922 +158700,"COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[C@H](O)c2ccccc2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],3.491,0.842487692629,2.77108012489671 +170997,"COc1ccc2nc(CC(=O)C(F)(F)F)sc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch1][=C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring1][N][=C][Ring1][S],2.9788,0.85552935142,2.3235023961646 +68359,"Cc1ccc2cccc(Oc3ncnc(NNC(=O)c4ccc(Cl)cc4)c3[N+](=O)[O-])c2n1 +",[C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][=N][C][=N][C][Branch2][Ring1][C][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][P][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][O][=N][Ring2][Ring1][#C],4.44402,0.311062496316,2.48715278212544 +75390,"CCn1c(C)nc2cc(C(=O)N3CCC(c4cc5nccnc5[nH]4)CC3)ccc21 +",[C][C][N][C][Branch1][C][C][=N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=C][C][=N][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][O],3.65572,0.565413215208,2.66804184459815 +165086,"Cn1cc(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccccc21 +",[C][N][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],2.3735,0.702969071902,2.59606658113911 +167812,"O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ccc2c(c1)OCCO2 +",[O][=C][Branch2][Ring2][Branch1][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.8116,0.620328545355,2.09925381969574 +60238,"C[C@H]1CC(C(=O)NCCc2n[nH]c(=S)n2C2CC2)C[C@@H](C)O1 +",[C][C@H1][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch1],2.13789,0.817057036062,3.67403769574679 +113096,"COc1ccc(OC)c2sc(NC(=O)c3ccccc3Br)nc12 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][C][Ring2][Ring1][Branch1][=Ring1][#C],4.3283,0.687189385288,2.03733574930519 +48619,"Cc1noc(-c2ccccc2C(=O)NC[C@](C)(O)c2ccc(F)cc2)n1 +",[C][C][=N][O][C][Branch2][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2],2.82162,0.729761766972,2.74269715469282 +84234,"OCC[C@@H](O)C1CC[NH+](Cc2ccccc2)CC1 +",[O][C][C][C@@H1][Branch1][C][O][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],0.2248,0.717308200806,4.1158977868521 +34933,"CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(Br)cc2)Oc2ccccc21 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],3.0049,0.812119929383,2.66189628511798 +48874,"O=C(NCc1ccccc1CN1CCCC1=O)N[C@@H]1CCCC[C@H]1CO +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O],2.1593,0.73039020877,3.03260907292166 +38803,"C[NH+](C)[C@H]1CC[C@@H]([NH2+][C@@H]2CCc3ccccc32)C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@@H1][Branch1][#C][NH2+1][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][#C],0.3029,0.783392236715,5.32185411220933 +158445,"O=C(CCn1cc([N+](=O)[O-])ccc1=O)N[C@@H]1CCCc2ccccc21 +",[O][=C][Branch2][Ring1][Ring1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=O][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.3404,0.667698633895,2.71075387372655 +153058,"Cc1cc(C)c(C[NH3+])c(N2C[C@H]3CCC[NH+]3C[C@@H]2C)[nH+]1 +",[C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][NH3+1][C][Branch1][#C][N][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][=NH1+1][Ring2][Ring1][Ring1],-0.88476,0.759102424605,6.40629693723016 +881,"COc1c(C)cnc(CNC(=O)Nc2ccc(N(C)C)cc2)c1C +",[C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][C],3.09474,0.873943398336,2.185746790004 +194642,"COc1ccc(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1][Cl],2.5382,0.793295991191,2.78050612545794 +142667,"O=C(NCc1cccc(OCC(F)F)n1)[C@@H]1COCCO1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C@@H1][C][O][C][C][O][Ring1][=Branch1],0.7571,0.853930901563,3.15440515288999 +6693,"C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1cccnc1 +",[C][=Branch2][Ring1][=C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1],5.8899,0.391446863769,2.47190996283644 +223445,"CC(C)CN1C(=O)N[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C1=O +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@@][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O],2.0219,0.639361598368,2.94081584555754 +7004,"CN(CCOCC1CC1)C(=O)c1cnn2c(-c3ccccc3)ccnc12 +",[C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][C][=Ring1][#C][Ring1][N],2.8949,0.609897714662,2.41398333561751 +55625,"CC(C)Oc1cccc([C@@H]2CCC[C@H]2O)c1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][=C][Ring1][N],3.1022,0.83707488125,2.74406098188325 +5288,"COCCn1cc(NC(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)cn1 +",[C][O][C][C][N][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][C][=N][Ring2][Ring1][#Branch1],2.4557,0.774946918665,2.83542263915099 +185189,"Cc1ccc2c(Cn3ccnc3S(C)(=O)=O)cc(=O)oc2c1C +",[C][C][=C][C][=C][C][Branch1][P][C][N][C][=C][N][=C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1][C],2.05814,0.688804627286,2.64958153121559 +64541,"CCc1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][S][Ring1][Branch1][S][C][Ring1][N][=S][C][=C][Ring2][Ring1][Ring1],4.7163,0.57306382623,2.23823054350909 +60964,"CCC[NH+](CC(C)(C)C[NH3+])[C@H]1CCCOC1 +",[C][C][C][NH1+1][Branch1][O][C][C][Branch1][C][C][Branch1][C][C][C][NH3+1][C@H1][C][C][C][O][C][Ring1][=Branch1],-0.2716,0.670128094905,5.5163506322329 +46170,"O=C(CCCOc1cccnc1)N1CCC[C@H](CN2CCOCC2)C1 +",[O][=C][Branch1][=N][C][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N],1.8114,0.709230240559,2.6785254089671 +75403,"CC1CCN(C(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)CC1 +",[C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][=C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][Ring1][P],0.1225,0.727309839117,3.8770947017576 +182823,"COc1cc(F)cc(CNC(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c1 +",[C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],2.707,0.763419746178,2.5972524959239 +15118,"CC[C@H]1CCCC[C@@H]1Oc1ccc(S(C)(=O)=O)cc1N +",[C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N],3.0199,0.857937448292,3.00209683339489 +163688,"C[NH+](CCCN1C(=O)NC(C)(C)C1=O)[C@@H]1CCCN(c2ccccc2)C1 +",[C][NH1+1][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],0.8906,0.753326637639,3.96252361875938 +104088,"C[C@H]1Cc2ccccc2N1CC(=O)NCc1ccco1 +",[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],2.347,0.928204499069,2.52253398567419 +109559,"Cc1cscc1C(=O)Nc1cc2c(cc1N)OCO2 +",[C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][O][C][O][Ring1][Branch2],2.61972,0.824340707356,2.54250278967836 +166236,"O=C(CSc1nnc2n1CCCCC2)NCc1cccc(C(=O)NC2CC2)c1 +",[O][=C][Branch1][P][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N],2.3052,0.698786014216,2.25967933953446 +54897,"Cc1nn(C)cc1C[NH+]1CCN(c2c(N)cccc2Cl)CC1 +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][N][Branch1][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C],0.86922,0.837981922364,3.74252856810487 +13299,"CC(C)(C)N1C[C@@H]([NH2+]Cc2c(F)cccc2F)CC1=O +",[C][C][Branch1][C][C][Branch1][C][C][N][C][C@@H1][Branch1][#C][NH2+1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C][=O],1.4276,0.904114822297,3.93470348169541 +167662,"O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3F)cnc2c1 +",[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][Ring1][=C][=C][Ring2][Ring1][C],3.0478,0.597663417077,2.16367744112796 +103409,"[NH3+]C[C@H]1CCCC[C@H]1N1C(=O)CCCC1=O +",[NH3+1][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O],0.3262,0.703793514295,3.76986405880633 +44628,"CCC[NH+]1CC[C@@H](CNC(=O)CSc2nnnn2C)C1 +",[C][C][C][NH1+1][C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Ring1][P],-1.2668,0.648416050613,4.46526425334336 +216279,"CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S@@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][Ring2][Ring1][=N],3.772,0.643649115867,2.84885659969658 +78733,"CC(C)C[NH+]1CCC(NC(=O)Nc2cccc(CC[NH+]3CCCC3)c2)CC1 +",[C][C][Branch1][C][C][C][NH1+1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][#Branch1],0.7326,0.568461348618,4.34052181982619 +37992,"Cc1nc(C(C)C)sc1[C@H](C)[NH2+]CCCC(=O)N1Cc2ccccc2C1 +",[C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C@H1][Branch1][C][C][NH2+1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],3.52192,0.738708393719,3.73482149610483 +211048,"CC(C)[C@@H](C(=O)NC1CCN(C(=O)c2ccco2)CC1)c1ccccc1 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4402,0.875825561282,2.60033921318967 +212191,"CC(C)(CNC(=O)N(Cc1ccccc1)Cc1ccco1)c1ccncc1 +",[C][C][Branch1][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],4.3642,0.649649976605,2.32868454171968 +232603,"C[C@H]1CCCC[C@@H]1NC(=O)C[NH+](C)Cc1ccc(F)c(F)c1 +",[C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],1.6744,0.859070239261,4.03065333256898 +81660,"O=C(Cn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O)N1CCCc2ccccc21 +",[O][=C][Branch2][Ring1][=N][C][N][C][=N][C][=C][Branch1][P][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.61,0.506742511738,2.4193313271679 +116337,"COC(=O)c1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1],0.9387,0.724501322621,2.59163978091333 +83867,"C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2OC)n(C)c1=O +",[C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O],2.0232,0.649832512377,2.59412943815379 +50323,"COc1ccc2c(c1)[C@@]1(CC2)NC(=O)N(Cc2ncoc2C(C)C)C1=O +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][P][=O],2.7001,0.848803823781,3.78755428251418 +143275,"O[C@@H](CN[C@H]1CC[NH+](Cc2ccccc2)C1)Cc1ccccc1 +",[O][C@@H1][Branch2][Ring1][Branch1][C][N][C@H1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.037,0.724332187839,3.97872238540079 +175765,"O=C(Cn1ccc(=O)c2ccccc21)N[C@@H]1c2ccccc2C[C@@H]1O +",[O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][O],1.776,0.772427696319,2.96301720425002 +63581,"NC(=O)C[C@@H](NC(=O)Cn1cnc2ccccc21)C(=O)[O-] +",[N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][O-1],-1.8536,0.684028380592,2.98753926429583 +131118,"COC[C@@H](C)NC(=O)C[C@@H](O)c1ccccc1 +",[C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.2612,0.79196012772,2.64874936660788 +87455,"Cn1c(C[C@@](C)(O)c2cccc(Cl)c2)nc2ccccc21 +",[C][N][C][Branch2][Ring1][Ring2][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],3.6769,0.779362914633,2.66182674350277 +159972,"C=C[C@@H](C)[NH+]1CCCC[C@@H]1[C@@H]1CCCCC1=O +",[C][=C][C@@H1][Branch1][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][C][C][C][Ring1][=Branch1][=O],1.7576,0.746406393029,5.06182985707505 +167263,"Cc1nc(C)c(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1 +",[C][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][#Branch1][S][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][=N][Ring2][Ring1][#Branch1],3.96082,0.497587304414,2.46930226100359 +220389,"COc1cc(C[NH2+]Cc2c[nH]nc2C)cc(OC)c1O +",[C][O][C][=C][C][Branch1][N][C][NH2+1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O],0.70452,0.738829893095,3.65349216901781 +53211,"COCc1nc(C)cc(Oc2ccc(OCc3nc(C)no3)cc2)n1 +",[C][O][C][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring1][=C][=N][Ring2][Ring1][=Branch1],2.99414,0.640195649883,2.44057431309972 +144738,"Cc1ccc(-n2c(SCc3nc(N)nc(N)n3)nnc2-c2ccccc2)cc1C +",[C][C][=C][C][=C][Branch2][Ring2][C][N][C][Branch1][P][S][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2][=N][N][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][C],3.19284,0.479246701816,2.34812367963059 +102607,"CCC[C@H]([NH3+])c1ccn(CCO)c1 +",[C][C][C][C@H1][Branch1][C][NH3+1][C][C][=C][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2],0.5635,0.701682676441,4.1351774363128 +66244,"CCOCCn1cc([N+](=O)[O-])cn1 +",[C][C][O][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2],0.8278,0.392854207084,2.34592821154729 +117818,"CCC[C@H](C)NC(=O)[C@@H](C)Sc1nc(-c2cccs2)n[nH]1 +",[C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2],3.3186,0.752875436103,3.32485297181715 +105651,"COc1cc2ncn(Cc3cnn(-c4ccccc4OC)c3)c(=O)c2cc1OC +",[C][O][C][=C][C][N][=C][N][Branch2][Ring1][Branch1][C][C][C][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][O][C],2.6563,0.500041985404,2.2879629752747 +118344,"COC(=O)N[C@@H](C)C1=N[C@H](c2ccccc2)c2ccccc2NC1=O +",[C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O],2.9136,0.895878862987,3.31283104498675 +209817,"C=CCN(CC=C)C(=O)c1ccccc1C(=O)c1ccccc1 +",[C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.7318,0.560648513103,2.08809361912768 +129628,"CC(C)c1nc(COc2c(F)cc(C(=O)[O-])cc2F)no1 +",[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][O][C][=C][Branch1][C][F][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][F][=N][O][Ring2][Ring1][C],1.4137,0.837426605691,2.9573173046427 +83819,"C[NH+]1CCC(C[NH+](C)CCOc2cccc(Br)c2)CC1 +",[C][NH1+1][C][C][C][Branch2][Ring1][Ring2][C][NH1+1][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],0.2673,0.776956627867,4.91245368412456 +127296,"Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring1][C][N][N][=C][Branch1][Ring2][C][C][#N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2][N][C][=C][Ring1][P][Cl],2.35408,0.908247783062,2.65198415062511 +99069,"Cc1nccn1-c1cc(NCCNC(=O)Nc2ccc3ccccc3c2)ncn1 +",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch2][Ring1][Branch2][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][C][=N][Ring2][Ring1][#Branch1],3.35752,0.432657549468,2.39899994414566 +44627,"COc1ccccc1NC(=O)/C(C#N)=C/c1sccc1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][S][C][=C][C][=Ring1][Branch1][C],3.6108,0.674922344005,2.24250255133178 +7671,"COc1cc([C@H](C)CC(C)=O)ccc1Cl +",[C][O][C][=C][C][Branch1][O][C@H1][Branch1][C][C][C][C][Branch1][C][C][=O][=C][C][=C][Ring1][N][Cl],3.4312,0.770145239181,2.41855195895405 +177948,"CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1 +",[C][C][Branch1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],2.7284,0.771581435802,2.59330453334034 +183828,"C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc[n+]1Cc1ccccc1 +",[C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3859,0.880977276209,3.48814629641398 +117080,"CCN1C(=O)c2cc(NC(=O)c3cccc(OC)c3OC)ccc2Oc2ccccc21 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][C][=C][Ring2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N],4.7285,0.61962355671,2.18883499730869 +96271,"CS(=O)(=O)[N-]c1ccc(OCC/[NH+]=C/c2ccccc2O)cc1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][#C][O][C][C][/NH1+1][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][C],0.9355,0.59068820549,3.89334237652413 +73893,"CNC(=O)CCc1ccc(NC(=O)COc2ccc(C)cc2C)cc1 +",[C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1],2.99954,0.80566553128,1.80047958782499 +84239,"CCCNc1cccc(Cn2cc[nH+]c2C(C)C)n1 +",[C][C][C][N][C][=C][C][=C][C][Branch1][=C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Branch1][C][C][C][=N][Ring1][#C],2.6908,0.862789290354,3.48716689224246 +187843,"Cc1cccc(CCNC(=O)c2cn(C)nc2C(C)(C)C)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1],2.99852,0.933379582679,2.18794412641753 +141341,"CCC1(CC)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O +",[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][=O],1.3848,0.654355029307,2.6068225555525 +135384,"CC[NH2+]CCSCc1cc(C)cc(C)c1 +",[C][C][NH2+1][C][C][S][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],2.11994,0.735134271931,3.36995729462809 +241489,"C[C@H]1C[C@H](C)CN(C(=O)NCc2nccn2Cc2ccccc2)C1 +",[C][C@H1][C][C@H1][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1],3.1189,0.926110317059,2.89951306972226 +48172,"Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=N],4.60572,0.470388647351,2.03694576797969 +95799,"O=C(NC[C@@H]1CC[NH+](Cc2nc3ccccc3[nH]2)C1)c1ccncn1 +",[O][=C][Branch2][Ring1][#Branch2][N][C][C@@H1][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C][C][=C][C][=N][C][=N][Ring1][=Branch1],0.1877,0.635694635712,4.13848918969701 +88654,"O=C(NC1CC[NH+](Cc2ccccn2)CC1)c1cn(Cc2ccccc2)nc1-c1cccs1 +",[O][=C][Branch2][Ring1][Branch1][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1],3.0322,0.442570771805,3.24740195591617 +169335,"O=C(CCc1nc(-c2cccnc2)no1)N1CCCCc2ccccc21 +",[O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],3.4337,0.707131474321,2.21657794101211 +216726,"C[C@H](CO)N(C)C(=O)NC[C@H]1CCCN(c2ncccn2)C1 +",[C][C@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N],0.7152,0.851802499223,3.26420018133954 +143710,"Cn1ncnc1/N=C(\[O-])N(CCO)Cc1ccsc1 +",[C][N][N][=C][N][=C][Ring1][Branch1][/N][=C][Branch1][C][\O-1][N][Branch1][Ring2][C][C][O][C][C][C][=C][S][C][=Ring1][Branch1],-0.2811,0.621499372603,3.54515407172965 +132622,"O=C(CC[NH+]1CCC(C[NH+]2CCCC2)CC1)NC1CCCCC1 +",[O][=C][Branch2][Ring1][Branch1][C][C][NH1+1][C][C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][N][N][C][C][C][C][C][C][Ring1][=Branch1],-0.201,0.642691363144,4.64538456935392 +169014,"Cc1cnc(CCNC(=O)N2c3ccccc3C[C@@H]2C)s1 +",[C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C][S][Ring2][Ring1][Ring2],3.15482,0.933146955524,2.88992976827461 +228991,"CCN(CC)C(=O)Oc1cccc(Br)c1 +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.2897,0.830099545312,1.97103405689022 +88229,"O=C(CNC(=O)c1cnc2nccn2c1[O-])Nc1ccc2c(c1)CCC2 +",[O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=N][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][O-1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],0.6601,0.730810464414,2.76827687407905 +196779,"COc1cccc(S(=O)(=O)NC[C@@](C)(O)c2ccc3c(c2)OCO3)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],1.6099,0.814791051228,2.74545386753556 +248104,"CC(C)C[C@@H](C[NH3+])C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12 +",[C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch2][Ring1][=Branch1],-0.7835,0.629788507824,5.59512323109572 +248594,"CN(Cc1ccccc1F)C(=O)C[NH+]1CCCN(CC(F)F)CC1 +",[C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][NH1+1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][O],0.6398,0.835332997698,3.9414137164708 +185865,"CC(C)(C)c1cc(NC(=O)NCc2cccnc2)n(C(C)(C)C)n1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring2][Ring1][Ring2],3.6523,0.878650130824,2.40461268564682 +24944,"CN1CC(=O)N2CCN(Cc3nc4ccc(F)cc4[nH]3)C[C@H]2C1=O +",[C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C@H1][Ring1][P][C][Ring2][Ring1][=Branch1][=O],0.1868,0.873998276016,3.02438723237544 +215024,"C[C@@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)Nc1ccccc1C(N)=O +",[C][C@@H1][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],4.5174,0.583024971313,2.43560457618502 +67643,"O=C([O-])[C@@H]1[NH2+]CCc2[nH]c(-c3ccc(N4CC[NH2+]CC4)cc3)nc21 +",[O][=C][Branch1][C][O-1][C@@H1][NH2+1][C][C][C][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][=Ring1][P][Ring2][Ring1][Branch1],-2.6294,0.603873969705,4.91867785293136 +43658,"Cc1ccc([C@@H]2CSCCN2Cc2nc(-c3ccsc3)no2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][O][Ring2][Ring1][=Branch1],3.98962,0.686244554979,3.32429533258098 +199168,"O=C(C[C@@H]1CCCO1)N1CCC[C@@H](n2cncn2)C1 +",[O][=C][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][C@@H1][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O],1.0107,0.828680142369,3.25542040610339 +29741,"CC[C@H](C)C(=O)Nc1cccc(CNC(=O)c2cc(C#N)cn2C)c1 +",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][=C][Ring2][Ring1][C],2.81138,0.843340723877,2.76053490910269 +167407,"CC(=O)c1cc2cc(C(=O)Nc3ccc4c(c3)OCCO4)cnc2[nH]1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][N][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1],2.789,0.712574440341,2.4167723900228 +82677,"CCOC(=O)c1ccc(C(=O)c2cccnc2Cl)s1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][S][Ring1][=C],3.2042,0.486206454666,2.22372296384382 +244955,"CC(C)(O)CC[NH2+]Cc1cccc2c1OCO2 +",[C][C][Branch1][C][C][Branch1][C][O][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1],0.6397,0.753669909823,3.53766658184056 +173654,"Cc1ccccc1CCn1c(CCl)nc2c(C)nn(C)c21 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Branch1][Ring1][C][Cl][=N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Ring1][N],3.36814,0.679539043041,2.62526891378288 +61032,"CN(CCC#N)C(=O)CC[NH+]1CCC(c2nc(C(F)(F)F)c[nH]2)CC1 +",[C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][NH1+1][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][Ring1][=Branch2][C][C][Ring1][#C],0.95298,0.806621963283,4.27699839336728 +55077,"CCC[NH2+][C@H](C)c1ccc(O[C@H]2CCC[C@H](C)C2)cc1 +",[C][C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=N][O][C@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C],3.6785,0.819530794126,3.99294056071194 +102590,"CCCCN(C)c1ncnc(Oc2cccc3cccnc23)c1N +",[C][C][C][C][N][Branch1][C][C][C][=N][C][=N][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P][N],3.6356,0.726646226838,2.44941139930774 +46419,"CN(C(=O)c1ccncc1Cl)c1cccc(N)c1 +",[C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],2.5938,0.843376627209,2.1844228106073 +14860,"C[NH2+][C@H](c1cc(OC)cc(OC)c1)[C@@H](C)c1ccccn1 +",[C][NH2+1][C@H1][Branch1][P][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.1368,0.888447445093,3.64426731340776 +15561,"c1ccc(C[NH+]2CCN(CCOc3ccc4ccccc4c3)CC2)cc1 +",[C][=C][C][=C][Branch2][Ring1][#C][C][NH1+1][C][C][N][Branch2][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],2.6193,0.735949314774,2.91284428236307 +116674,"C[C@H](CNC(=O)[C@@H]1CCCN1C(=O)c1ccco1)N1CCc2ccccc21 +",[C][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.4516,0.881226701646,3.07027136778122 +236169,"CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][=Branch2],3.32624,0.680378346662,2.44125738115448 +47567,"C[C@H](NC(=O)[C@H](C)[NH+]1CCC[C@H](c2ncc[nH]2)C1)c1ccccc1 +",[C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C][C][C@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.4379,0.785967443118,4.45906284343855 +22567,"N#Cc1ccc(COC(=O)c2nn(-c3ccccc3F)cc2Br)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][N][Br][C][=C][Ring2][Ring1][#Branch1],4.00258,0.599282234391,2.29946402057534 +245143,"C[C@@H]1CN(S(=O)(=O)N2CCC(OCc3ccc(F)cc3)CC2)CCO1 +",[C][C@@H1][C][N][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][C][O][Ring2][Ring1][Branch2],1.7722,0.79627314771,2.80225744902449 +189384,"COc1ccc([C@H]2O[C@@H]2C(=O)[O-])cc1Oc1ccccc1 +",[C][O][C][=C][C][=C][Branch1][O][C@H1][O][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O-1][C][=C][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6773,0.787887020429,3.09489612696709 +48343,"O=C(N/N=C/[C@@H]1C=NN=C1c1ccccc1)c1ccc2ccccc2c1 +",[O][=C][Branch2][Ring1][Ring1][N][/N][=C][/C@@H1][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],3.6603,0.556237104678,3.07687381912428 +41833,"C[C@H](NC(=O)N[C@H]1CCC[C@@H]1CO)c1noc(Cc2ccccc2)n1 +",[C][C@H1][Branch1][S][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][O][C][=N][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N],2.1816,0.747961908626,3.38186122416921 +24987,"C[C@H](C(=O)N1CCCC[C@H]1CCc1ccccc1)C1CCOCC1 +",[C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1],4.063,0.785080992474,2.99218311272274 +228373,"Cn1nc(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c2ccccc2c1=O +",[C][N][N][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][N][=O],2.6109,0.667827719005,2.84876755458593 +82511,"O=[S@@](c1cc(Cl)cc(Cl)c1)C1CC[NH2+]CC1 +",[O][=S@@][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1],1.8268,0.886047301621,4.53971616165231 +59629,"COc1cccc(N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C@@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=C][Ring1][P],2.4629,0.921426625812,2.91181219026263 +95722,"C[C@@H]1CN(C(=O)c2ccn(-c3ccc(Cl)c(Cl)c3)n2)C[C@@H](c2ccccc2)O1 +",[C][C@@H1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring1][=N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][O],4.7813,0.5903274156,3.06634985888989 +217482,"Cc1ccccc1C[C@H]1CN2CCC[C@H]2C[NH2+]1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][N][C][C][C][C@H1][Ring1][Branch1][C][NH2+1][Ring1][=Branch2],0.94752,0.814855784363,4.00996062683701 +49949,"NC(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1 +",[N][C][=Branch1][C][=O][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5194,0.853065595937,2.23682528424159 +16304,"COc1ccc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch2],2.7387,0.696244678661,2.36146339839174 +93620,"COC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(N)=O)o2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][N][/C][=C][Branch1][Ring1][/C][#N][C][Branch1][C][N][=O][O][Ring1][N][C][=C][Ring2][Ring1][C],2.12548,0.530094379868,2.22772386160038 +44315,"CCc1ccc(N2C(=O)C[NH+]([C@@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],1.4073,0.85459321646,4.30082832963425 +205206,"Cc1nc2cc(NC(=O)C(=O)NCC3(C)CCC3)ccc2o1 +",[C][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1],2.38112,0.85297149065,2.46712613146166 +139830,"CC[NH+](C)CC(=O)NCc1ccccc1Cn1cccn1 +",[C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1],0.0822,0.77835007604,3.51698515288999 +142326,"[NH3+][C@@H]1CC[C@@H](Nc2cc(Cl)ccc2-n2cncn2)C1 +",[NH3+1][C@@H1][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][C][Ring2][Ring1][C],1.4956,0.902389497803,3.78464005145804 +208506,"O=C1C[C@@H](C(=O)N2CCCc3ccccc32)CN1CCc1ccc(F)cc1 +",[O][=C][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][N][Ring1][P][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.1961,0.821435821583,2.58696394399998 +245831,"NS(=O)(=O)NC[C@H]1CCCN(c2ccc([N+](=O)[O-])c3cccnc23)C1 +",[N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][N][=C][Ring1][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring1],1.1525,0.611048706841,2.97549782357952 +149834,"C[C@H](CCC(C)(C)C)NC(=O)C(=O)Nc1cccc(Cl)c1F +",[C][C@H1][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F],3.7486,0.802940535226,2.75181210449869 +5610,"Cc1[nH+]ccn1CCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-n2cccn2)cc1 +",[C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],1.81612,0.697827484999,3.48757623419883 +202866,"Cc1cnc(CNC(=O)N2C[C@H]3[C@@H](C2)C3(C)C)s1 +",[C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][C][C][S][Ring1][P],2.24892,0.893182884572,3.68615624021914 +78562,"COCc1c(C(=O)N(C)C[C@@H]2CCC[NH+](C)C2)cnn1-c1ncc(C)c(-c2cccs2)n1 +",[C][O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][C][=N][N][Ring1][P][C][=N][C][=C][Branch1][C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][N],1.84232,0.592273234992,4.32796902492409 +184248,"CCCCCN1C[C@@H](C(=O)NC2CCCCC2)CC1=O +",[C][C][C][C][C][N][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][=O],2.474,0.759303814324,2.49653789465088 +119428,"CCn1c([O-])c2ccc(C(=O)Nc3ccccc3-n3cncn3)cc2nc1=S +",[C][C][N][C][Branch1][C][O-1][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][=C][C][Ring2][Ring1][Ring2][=N][C][Ring2][Ring1][=Branch2][=S],2.69229,0.534640721754,2.79681196773959 +101882,"Cc1ccc(F)c(-c2ccc(C(=O)[O-])cc2C)c1 +",[C][C][=C][C][=C][Branch1][C][F][C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P],2.47304,0.811896288838,2.31211181531688 +174418,"CC(C)CNC(=O)C1([NH2+]Cc2nnnn2C2CC2)CCCC1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][NH2+1][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][#C],0.1564,0.769929238198,3.6547930842339 +237433,"COc1ccc(OCc2ccccn2)c(/C=C/C(=O)N2CCC([NH+](C)C)CC2)c1 +",[C][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][O],1.8179,0.730697661805,3.05497650632197 +92138,"Cc1ccc(OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c(S(=O)(=O)N(C)C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C@@H1][Ring1][=N][C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][=C],1.24932,0.689192586539,2.90376822030489 +141994,"CCC(=O)N1CCCC[C@@H]1C(=O)Nc1cccc(F)c1F +",[C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F],2.6944,0.927974353747,2.45084801761147 +235707,"CS[C@H]1CC[C@@H](NC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)C1 +",[C][S][C@H1][C][C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],3.53396,0.663742574825,3.50204352995375 +59345,"COc1ccc2c(c1)[C@@H]([NH3+])[C@@H](Sc1nnc(C)n1C)CC2 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][C][NH3+1][C@@H1][Branch1][=N][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][Ring1][S],1.52222,0.94226882345,3.78861933426826 +111977,"CC[C@H]1CN(C(=O)c2cccc(-c3nnc(C)o3)c2)C[C@H](C)O1 +",[C][C][C@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1],2.68452,0.867167582,3.1244011552484 +237233,"O=C(/C=C/c1c(Cl)cccc1Cl)N1CCC[C@H](c2[nH]cc[nH+]2)C1 +",[O][=C][Branch1][#C][/C][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O],3.555,0.824796690661,3.84377920752956 +112486,"CNS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)o1 +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][C],2.3783,0.860226425198,3.50384541853463 +167366,"NC(=O)[C@@H](NC(=O)NC[C@H]1C[C@@]12CCc1ccccc12)c1ccccc1 +",[N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C@H1][C][C@@][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4163,0.774459707582,3.83066731760635 +44914,"CC(=O)NCC(=O)N1CCC[C@H]1c1cccc(Br)c1 +",[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],2.2487,0.928749820483,2.49836507685317 +5878,"O=C(NCc1nnc2n1CCCCC2)c1cncn1-c1ccc(F)cc1 +",[O][=C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.2593,0.781249987525,2.4766942667916 +201616,"CC(C)CC1(C[NH2+]C[C@H]2C[C@H]3CC[C@@H]2C3)CCCC1 +",[C][C][Branch1][C][C][C][C][Branch1][#C][C][NH2+1][C][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][C][C][Ring1][#C],3.5925,0.735998060596,5.19957094854151 +137518,"CCOc1cc2c(cc1/C=C/C(=O)NCC(C)(C)[NH+](C)C)O[C@@H](C)C2 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][NH1+1][Branch1][C][C][C][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring2],1.4612,0.74184216929,3.79503258763899 +184134,"C[C@H](c1ccccn1)N(C)C(=O)N[C@H]1CCCc2ccccc21 +",[C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.8616,0.905537607199,2.98194892286539 +60591,"CC(C)C[NH+]1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 +",[C][C][Branch1][C][C][C][NH1+1][C][C][N][Branch2][Ring1][Ring1][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],0.4219,0.782762992594,3.77950136607138 +115448,"CC[C@@H](NC(=O)N1CCC[C@@H](CO)C1)c1c(C)nn(C)c1C +",[C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C],1.90194,0.897736352636,3.25948817141398 +199553,"C/C(=N\NC(=O)CNc1cccc(Br)c1)c1ccc(Br)cc1 +",[C][/C][=Branch2][Ring1][Ring2][=N][\N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.1639,0.537007726281,2.05193104949445 +185312,"O=C(CCOc1ccccc1)N1CCC[C@H](C(=O)N2CCC(O)CC2)C1 +",[O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring1][#C],1.6774,0.874366138786,2.52212825269071 +142663,"N#C/C(=C/c1ccco1)C(=O)OC/C=C/c1ccccc1 +",[N][#C][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],3.44318,0.467493708959,2.40984942118879 +88281,"CN(C)C(=O)c1cccc(NC(=O)N(CCO)Cc2ccsc2)c1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][Ring1],2.4763,0.842396362911,2.22739193142974 +180522,"CC(C)c1ccccc1NC(=O)CSC(=S)N(C)C +",[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=Branch1][C][=S][N][Branch1][C][C][C],3.3282,0.848303732703,2.22164260868289 +224986,"CCc1ncc(S(=O)(=O)N2CCCCC[C@H]2CC(C)=O)[nH]1 +",[C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C][Branch1][C][C][=O][NH1][Ring2][Ring1][Ring1],1.8845,0.905087189757,3.12506021920299 +175199,"O=C(CCn1ccnc1)NC[C@H]1Cc2ccccc2O1 +",[O][=C][Branch1][#Branch2][C][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],1.3931,0.903284463378,2.69252186500701 +36604,"NC(=S)S/C=C/C(=O)[O-] +",[N][C][=Branch1][C][=S][S][/C][=C][/C][=Branch1][C][=O][O-1],-0.7732,0.445721746548,4.62326613431586 +185899,"Cc1cccc(CN(C(=O)c2cn(Cc3ccccc3)nn2)C2CC2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][P][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],3.43962,0.672542927475,2.1249550279252 +236495,"Cc1noc(C)c1C[C@H](C)N[C@H](C)c1nc2ccc(Cl)cc2n1C +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C],4.11334,0.726294083608,3.28777272311235 +182040,"CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C +",[C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][C@H1][C][C][C][=C][/C][=Branch2][Ring1][Ring2][=N][/O][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C],4.1342,0.4129655692,4.52939863310734 +148155,"CCOc1cccc(/C=N/NC(=O)C[C@H](C)O)c1O +",[C][C][O][C][=C][C][=C][C][Branch1][=C][/C][=N][/N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][O][=C][Ring1][#C][O],1.0119,0.536559262426,2.78346828663322 +89966,"CN(c1nc2ccc([N+](=O)[O-])cc2o1)[C@@H]1CC[NH2+]C1 +",[C][N][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][N][C@@H1][C][C][NH2+1][C][Ring1][Branch1],0.5079,0.656290561747,4.16006227085413 +213949,"CCC[C@@H]1SCC(=O)N1c1nncs1 +",[C][C][C][C@@H1][S][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=N][N][=C][S][Ring1][Branch1],1.7441,0.797790234422,3.66863557968842 +93679,"Cc1cnn(-c2ccc(C(=O)NCc3ccccc3)o2)c1 +",[C][C][C][=N][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][C][=Ring2][Ring1][Ring2],2.70372,0.795912355988,2.26941310340821 +205039,"O=C(Cc1cccs1)Nc1cnoc1 +",[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=N][O][C][=Ring1][Branch1],1.9173,0.842869338426,2.47393987274655 +68545,"Cc1cc(S(C)(=O)=O)ccc1NC(=O)Cc1c(C)[nH]c2ccccc12 +",[C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.36944,0.737743686393,2.0458371893539 +243432,"CC(C)C[C@@H](C(=O)Nc1cccc([S@@](C)=O)c1)N1CCCCC1=O +",[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][S@@][Branch1][C][C][=O][=C][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O],2.7897,0.85254041772,3.23170209374172 +134332,"CCSc1nc2n(n1)[C@@H](c1ccc(C)cc1)[C@@H]1C(=O)CCCC1=N2 +",[C][C][S][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],3.74322,0.775573888188,3.55660939079249 +140288,"Cc1ncc2c(n1)[C@]1(CCCN(S(C)(=O)=O)C1)OCC2 +",[C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C@][Branch2][Ring1][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][O][C][C][Ring1][S],0.60842,0.773311433926,4.05294776140598 +9161,"CCC[NH2+][C@@H](CC)c1nnc(-c2sccc2CC)o1 +",[C][C][C][NH2+1][C@@H1][Branch1][Ring1][C][C][C][=N][N][=C][Branch1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][C][C][O][Ring1][N],2.785,0.843094613951,4.30008534777721 +244457,"C[C@H]1CC[C@H]([NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)C1 +",[C][C@H1][C][C][C@H1][Branch2][Ring1][#Branch1][NH1+1][C][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring1],0.937,0.876632373171,5.1809818991615 +14490,"CC(=O)NC[C@@H]1CCC[NH+](CN2C(=O)N[C@](C)(c3ccccc3F)C2=O)C1 +",[C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][=O][C][Ring2][Ring1][=Branch1],-0.0188,0.649445119741,4.33634871906135 +105859,"Cc1cc2c(=O)n(CC(=O)c3ccc(F)cc3F)cnc2s1 +",[C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1],2.92752,0.691161757277,2.32676017938096 +99555,"C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)c2cn(Cc3cccnc3)nn2)CC1 +",[C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N][C][C][Ring2][Ring1][Ring2],0.6618,0.819840757169,3.06859654901313 +121152,"Cc1ccccc1CC(C)(C)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.34392,0.592940787027,2.317423181878 +178502,"CC[C@@H](NC(=O)N1CCC([NH+]2CCCC2)CC1)c1ccc2c(c1)OCCO2 +",[C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],1.7616,0.850739795199,3.94307791299107 +192805,"Cc1ccc([C@@H](O)c2cc(C)c(F)cc2F)o1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][O][Ring1][S],3.25634,0.856528856367,2.82766831496727 +238087,"O=C(Cc1cccs1)N1CCC[C@H](OCc2cccnc2)C1 +",[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C@H1][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C],2.8934,0.844702560015,2.66650003757357 +76250,"CC(=O)NCc1nc(-c2ccc(=O)[nH]c2)no1 +",[C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][=N][O][Ring1][N],0.061,0.803152255305,2.42554638953286 +168988,"O=C1N[C@H]2C[C@@](O)(N1)[C@@H]1OC[C@H]2O1 +",[O][=C][N][C@H1][C][C@@][Branch1][C][O][Branch1][Ring2][N][Ring1][#Branch1][C@@H1][O][C][C@H1][Ring1][=Branch2][O][Ring1][Branch1],-1.4984,0.455359997042,5.88241323394974 +222833,"Cc1cccc(SC[C@H]2COc3ccccc32)c1N +",[C][C][=C][C][=C][C][Branch1][S][S][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][P][N],3.84552,0.658665835905,2.9436040424159 +47783,"Cc1ccc([C@@H](C)NC(=O)[C@H]2CCO[C@@H]2C)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1],2.50542,0.681719796248,3.39189996470004 +122892,"CCOc1ccc([C@@H]2C/C(=C3/C(=O)N(Cc4ccccc4)C(=O)N=C3[O-])NN2C(C)=O)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][O][C@@H1][C][/C][=Branch2][Ring1][O][=C][/C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][Ring1][#C][O-1][N][N][Ring2][Ring1][Branch1][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][=C],2.0585,0.705202856056,3.43593915353832 +10133,"Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][C],4.72582,0.62704003301,1.9134791422958 +37258,"O=C(c1oc2ccccc2c1COc1ccccc1)N1CC[NH+](C[C@H]2CCCO2)CC1 +",[O][=C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N],2.5315,0.663608228726,3.63369005211373 +215299,"COc1ccccc1C(=O)NCCC(=O)NCc1ccc(Cl)cc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.7849,0.804855747782,1.64877918408052 +222030,"OC1(Cc2nc(-c3ccccc3)cs2)C[C@@H]2CC[C@H](C1)[NH2+]2 +",[O][C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C@@H1][C][C][C@H1][Branch1][Branch1][C][Ring2][Ring1][Ring1][NH2+1][Ring1][=Branch1],1.9719,0.915408406344,5.13068241768918 +87424,"CC(C)N1CCO[C@@H]([C@H]([NH3+])c2cccc(Cl)c2Cl)C1 +",[C][C][Branch1][C][C][N][C][C][O][C@@H1][Branch1][P][C@H1][Branch1][C][NH3+1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Ring1][S],2.3856,0.931671933347,3.75879523704168 +113184,"CC[C@@H]1CCCC[NH+]1CC(CC)(CC)CS +",[C][C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][S],2.57,0.660610153702,5.21020902384129 +90826,"CCOc1cc(/C=C2/N=C(C)OC2=O)cc(Br)c1OC +",[C][C][O][C][=C][C][Branch1][=N][/C][=C][/N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=O][=C][C][Branch1][C][Br][=C][Ring1][#C][O][C],3.1725,0.615129993966,2.53174376741941 +81486,"CC[C@@H](NC(=O)[C@H]1CCO[C@@H]1C)c1ccc(OC(F)F)cc1 +",[C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],3.2803,0.861738943232,3.38500490886154 +243307,"CCC[C@@H](C)C(=O)Nc1cccc(C)n1 +",[C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1],2.76472,0.818014363763,2.43592474507037 +56705,"CCc1nc2n(n1)CCC[C@H]2NC(=O)N1CCN(C(=O)N(C)C)CC1 +",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O],0.6842,0.865805760674,3.21376243896413 +196633,"CC[NH2+]CC(=O)Nc1cc(OC)c(OC)c(OC)c1 +",[C][C][NH2+1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N],0.2342,0.761307580503,2.8741217245896 +238091,"COc1ccc(Cc2ccccc2)cc1C=O +",[C][O][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=O],3.0985,0.739296170892,1.70476925060037 +132524,"CC(=O)Nc1cccc([C@H](C)NC(=O)c2nnn[n-]2)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][=N][N-1][Ring1][Branch1][=C][Ring1][S],0.2782,0.846757858003,3.59035567949761 +44176,"O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCCS1(=O)=O +",[O][=C][Branch2][Ring1][#Branch1][C][N][C][Branch1][#Branch1][S][C][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O],1.9131,0.782842084598,2.9224282345123 +150480,"CCC[C@@H]1CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CCO1 +",[C][C][C][C@@H1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][O][Ring2][Ring1][Ring2],2.5632,0.840230559501,3.03741762629311 +211861,"CCN[C@H](Cc1c[nH+]ccc1N)C[NH+](C)C +",[C][C][N][C@H1][Branch1][O][C][C][=C][NH1+1][=C][C][=C][Ring1][=Branch1][N][C][NH1+1][Branch1][C][C][C],-1.252,0.596606071269,5.40337497284112 +156283,"C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(N)=O +",[C][C@@H1][Branch2][Ring1][#Branch2][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Branch1][C][N][=O],2.1515,0.818942157376,3.15312641317222 +106953,"COC(=O)c1ccc(CN2C[C@H](C)OC[C@H]2C)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][C@H1][Branch1][C][C][O][C][C@H1][Ring1][#Branch1][C][C][=C][Ring1][#C],2.0824,0.78602902244,2.73770333685189 +246893,"O=C(NNC(=O)C1(c2ccccc2)CCOCC1)c1ccncc1 +",[O][=C][Branch2][Ring1][=Branch2][N][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1],1.591,0.84746855346,2.28184994684716 +40020,"Cc1c([C@H](O)C2(C[NH3+])CCC(C(C)(C)C)CC2)cnn1C +",[C][C][=C][Branch2][Ring1][O][C@H1][Branch1][C][O][C][Branch1][Ring1][C][NH3+1][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][=N][N][Ring2][Ring1][Ring1][C],2.22652,0.899824034919,4.02455053750538 +207389,"CCc1ccc(NC(=O)N2CCOc3ccccc32)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],3.6799,0.887705417961,1.88388851324428 +191019,"Cc1n[nH]c(C(=O)N2CCN(S(C)(=O)=O)CC2)n1 +",[C][C][=N][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][Ring1][P],-1.16948,0.771131887579,2.70323740401389 +223405,"CCC[C@H]1C[C@@H]1N/C(=[NH+]/CC)N1CCN(C2CC2)C(=O)C1 +",[C][C][C][C@H1][C][C@@H1][Ring1][Ring1][N][/C][=Branch1][Ring2][=NH1+1][/C][C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][#Branch2],-0.4723,0.552746770698,4.30636926907921 +122172,"Cc1nn(C)c(C)c1CCCNC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],3.38984,0.775485367271,3.22922591465726 +168272,"Cc1cc(CN[C@H](C(=O)N2CCCC2)C(C)C)ccc1Oc1cccnc1 +",[C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1],3.91892,0.778967749185,2.66079926252761 +175401,"Cc1ccc(-n2nnnc2SCC(=O)Nc2ccnn2C2CCCC2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2][C],3.32154,0.630339681685,2.44806566432078 +28868,"O=C(Nc1cccc2ncccc12)c1cc(-c2ccco2)n([C@H]2CCS(=O)(=O)C2)n1 +",[O][=C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][=Ring1][P],3.3032,0.531280065257,3.02741954397585 +94257,"O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1cccnc1 +",[O][=C][Branch1][P][C][C@@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],1.8099,0.906170089613,2.63406018441584 +42538,"CCS(=O)(=O)NCc1cc(-c2ccccn2)n(C)n1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][N],0.9214,0.896474971643,2.53453515542582 +19958,"COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(c2ccc(-c3cccs3)nn2)C1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][O][C][Ring1][P],4.7222,0.608116591846,2.70090205837465 +227946,"Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCSC4)ccc1F +",[C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][S][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][F],3.88842,0.711267743662,2.70996951103291 +106293,"CC(C)CC[C@H](C)NC(=O)[C@@H]1CSCN1C(=O)/C=C/c1ccco1 +",[C][C][Branch1][C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1],3.1352,0.757285448745,3.40280069514032 +189388,"CC[NH+]1CCC(N(C)CC(=O)Nc2ccccc2Br)CC1 +",[C][C][NH1+1][C][C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring2][Ring1][Ring1],1.3866,0.84654894466,3.39444153438263 +3368,"C[C@@H]1Oc2ccc(N[C@H](C(=O)NC3CC3)c3ccccc3)cc2NC1=O +",[C][C@@H1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][C][Ring2][Ring1][Branch2][=O],2.8378,0.768442708945,2.99890923092581 +181521,"COCCN(CC(C)C)S(=O)(=O)c1ccc(C)cc1Br +",[C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br],3.05062,0.738639931362,2.23152305228549 +194429,"CNC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)cc(Br)c1O +",[C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O],2.35362,0.757779872939,2.66392990813474 +75651,"CO[C@@H]1CCCN(C(=O)N[C@@H](C)c2nc(C(C)(C)C)no2)C1 +",[C][O][C@@H1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][C][Ring2][Ring1][Ring2],2.2485,0.927972790606,3.31118740218321 +32276,"CCc1ccc(N)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 +",[C][C][C][=C][C][=C][Branch1][C][N][C][=C][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],2.4978,0.870696837656,2.97724522500328 +156767,"C[C@H]1COCCN1CC(=O)Nc1ccccc1C(=O)NC1CCCC1 +",[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],2.0182,0.860698490192,2.53149469171139 +112992,"N#CCCN(CCC(F)(F)F)C(=O)c1cnc2ccccn2c1=O +",[N][#C][C][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.00278,0.839527164245,2.66913909769631 +182092,"C[C@H]([NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1)c1cccnc1 +",[C][C@H1][Branch2][Ring1][=Branch2][NH2+1][C@@H1][C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1],2.38578,0.939361328977,3.86374317005671 +129431,"CNc1cc[nH+]c(N(C)Cc2ccc(C[NH+](C)C)cc2)n1 +",[C][N][C][=C][C][=NH1+1][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1],0.2183,0.818528158475,4.22072132577767 +222152,"Cc1ccc(CCCC(=O)N2CC[C@@H]2c2ccc(Cl)cc2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Branch1],5.00622,0.72174621662,2.62919785667754 +163830,"Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C)CC2)c(C)s1 +",[C][C][=C][C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][#C],2.97916,0.575540377248,2.6775224067316 +59843,"O=C(OCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2cc(Br)ccc2o1 +",[O][=C][Branch2][Ring1][=Branch2][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],4.2786,0.246238109848,2.34731857656646 +31012,"Cc1c(C[NH+](C)[C@@H](C)Cc2cccs2)c(=O)n(-c2ccccc2)n1C +",[C][C][=C][Branch2][Ring1][C][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C],2.19182,0.723427060729,3.9144408855687 +141633,"O=C1CCCN1C[C@H](O)C[NH2+][C@@H](c1ccc(F)cc1)C1CCCC1 +",[O][=C][C][C][C][N][Ring1][Branch1][C][C@H1][Branch1][C][O][C][NH2+1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],1.6037,0.802199035022,3.88090236738112 +223930,"CC(C)N1C[C@@H](C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)CC1=O +",[C][C][Branch1][C][C][N][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1][=O],2.056,0.852584483276,2.61795980198815 +211688,"O[C@@]1([C@H]2CCCc3cccnc32)CCc2ccccc21 +",[O][C@@][Branch1][#C][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],3.3355,0.841922952277,3.26494731105282 +107,"Cc1ccccc1N1C(=O)C[C@H]([NH+](C2CCCCC2)C2CCCCC2)C1=O +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring2][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O],3.17722,0.816593085275,3.83193376648519 +105806,"COc1ccc2nc(N3CCC[C@@H](Cn4cncn4)C3)c(C)cc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][C][C][C@@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N][C][Branch1][C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.05992,0.723684021492,2.9018145810686 +13648,"CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 +",[C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][N][=N][N][=C][Ring1][Branch1][N][Ring2][Ring1][N],4.52434,0.611525541323,3.13021414628674 +195556,"C[C@H](Sc1nnnn1-c1ccccc1)C(=O)N(C)Cc1cccc(F)c1 +",[C][C@H1][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.9406,0.617906928694,2.58241031506077 +164277,"COc1cccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c1OC +",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][/C][=C][\O][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][=N][O][C],4.4474,0.171307704018,2.43934079725916 +71004,"CC(=O)[C@@H](NC(=O)CN1CCN(Cc2cn3ccccc3[nH+]2)CC1)C(C)C +",[C][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][C][Ring1][S][C][Branch1][C][C][C],0.6008,0.787214937498,3.70517437688694 +161220,"Cc1ccc(-c2ncco2)cc1NC(=O)Cc1c(C)[nH]c2ccccc12 +",[C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.62094,0.541673130493,2.2961230279252 +100002,"C=CCNC(=O)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1 +",[C][=C][C][N][C][=Branch1][C][=O][/C][=Branch1][S][=C][\C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.9129,0.502321328532,2.11028986716347 +24492,"COc1cc(Br)c(OC)c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1 +",[C][O][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],0.8208,0.810181465796,3.08068434317339 +242455,"CC(C)(C)[S@@](=O)CCNC(=O)C1CCC(c2ccccc2)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][S@@][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],3.6238,0.870050739245,2.80805294004704 +92789,"O=C1C([O-])=C(O)C(=O)c2ccccc21 +",[O][=C][C][Branch1][C][O-1][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],0.1955,0.647571187713,2.70417208366785 +54411,"Cc1c(C(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c([O-])n(CC(C)C)c(=O)c1C#N +",[C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][#Branch1][Branch1][C][C][C][=C][Branch1][C][O-1][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][#Branch1][C][#N],3.5319,0.696261795147,4.23964743801924 +97851,"COc1ccc(Cl)cc1NC(=O)CC[S@](=O)Cc1ccc(C)cc1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.93452,0.780950288349,2.55072462347425 +248568,"CC(C)(CN1CCCCCCC1=O)C(=O)NN +",[C][C][Branch1][C][C][Branch1][=N][C][N][C][C][C][C][C][C][C][Ring1][Branch2][=O][C][=Branch1][C][=O][N][N],0.7952,0.442802392481,2.61042276913153 +225315,"C#CCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2OC)cc1 +",[C][#C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Branch1],3.64298,0.350072801665,2.26048686992104 +221773,"COc1cc(F)cc(CNC(=O)N2C[C@H](c3ccccc3)O[C@H](C)C2)c1 +",[C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][Ring1][=N][=C][Ring2][Ring1][Branch2],3.5059,0.88939458169,2.92326432448091 +213407,"O=Cc1cc(F)c(O[C@H]2CS(=O)(=O)C[C@H]2O)c(F)c1 +",[O][=C][C][=C][C][Branch1][C][F][=C][Branch1][S][O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][C][Branch1][C][F][=C][Ring1][P],0.314,0.82989823632,3.61908289802324 +230830,"COC[C@H](C)[NH+]1CCN(Cc2cc(C#N)n(C)c2C)CC1 +",[C][O][C][C@H1][Branch1][C][C][NH1+1][C][C][N][Branch1][P][C][C][C][=C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][=Ring1][Branch2][C][C][C][Ring1][S],-0.0594,0.851402539651,4.42970929082103 +175116,"C[C@]12C[C@@H](O)[C@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] +",[C][C@][C][C@@H1][Branch1][C][O][C@H1][C@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1],0.8626,0.563717903436,4.65783795046389 +36494,"CCOc1ccc(NC(=O)c2cnn3cc(Br)cnc23)cc1F +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][Branch1][C][Br][C][=N][C][=Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][F],3.2819,0.742861740971,2.26712651853596 +14153,"CCN(C)c1cccc(NC(=O)C(=O)NC[C@H](C)N2CCOC[C@@H]2C)c1 +",[C][C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],1.3066,0.755059050873,3.27327814984473 +197645,"Cc1nsc(N[C@H](C)c2cccc(Br)c2)c1C(=O)[O-] +",[C][C][=N][S][C][Branch1][P][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][#C][C][=Branch1][C][=O][O-1],2.75062,0.924543133748,3.3882389966924 +192873,"C[C@@H](Cn1ccnc1)[NH2+]Cc1cc(Br)c2c(c1)OCO2 +",[C][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][NH2+1][C][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1],1.5264,0.907365075931,3.97237907851239 +88030,"COc1ccccc1N1CCC[C@@H](NC(=O)NC[C@@H]2CCC[C@@H]2O)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][Ring1][P],2.1242,0.765670686674,3.10962853186151 +9864,"CC(C)Sc1ccccc1C(=O)NCc1ccccn1 +",[C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1],3.5121,0.835712125146,1.97477571441978 +170306,"COC(=O)c1cccc(C(=O)Nc2cccc(OCc3cn4ccccc4n3)c2)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][P][=C][Ring2][Ring1][#Branch2],3.9522,0.477956896495,2.13255042531114 +136147,"Cc1cc(F)cc(N[C@@H](C(N)=O)C2CCC(C)CC2)c1 +",[C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],3.22622,0.874294075499,2.85418669847863 +95543,"COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][/N][=C][\O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N],4.0968,0.48190091189,2.59552215438399 +131773,"C[NH+](CC(=O)Nc1nncs1)Cc1cccc2ccccc12 +",[C][NH1+1][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.3447,0.755494344803,3.57918171656765 +216120,"COc1ccc([C@@H](NC(=O)[C@H](C)NC(N)=O)C(C)C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],1.5653,0.74954459631,2.68717057751654 +60882,"CCC1(CC)CCN(C(=O)c2ccc(N)nn2)C1 +",[C][C][C][Branch1][Ring1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=N][Ring1][#Branch1][C][Ring1][S],1.7111,0.890440654577,2.73603973368422 +44483,"O=C(Cc1cccc(O)c1)N1CCO[C@H](c2ccc(Cl)cc2)C1 +",[O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N],3.1882,0.925604672378,2.51254494179529 +198787,"CCN[C@@H]1CC[C@H](C)C[C@@H]1[NH+](C)C1CCC(C)(C)CC1 +",[C][C][N][C@@H1][C][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][NH1+1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2],2.6366,0.807000269952,4.88426195524131 +223460,"O=C(OC[C@H]1CCCCO1)c1cc2c(nc3sccn32)s1 +",[O][=C][Branch1][O][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][O][N][=C][S][C][=C][N][Ring1][Branch1][Ring1][Branch2][S][Ring1][O],3.3364,0.681403718833,3.15827373849793 +134604,"CNS(=O)(=O)[C@H]1CCN(c2cnccc2C#N)C1 +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch1][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][=N],0.08118,0.859821070253,3.3558157276805 +23157,"Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C][S][Ring2][Ring1][=Branch2],3.67352,0.773687736603,2.13140833561751 +133123,"CC[NH+](CC)[C@H](C)CNc1nc(-c2ccncc2)nc2c1CCC2 +",[C][C][NH1+1][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][C][Ring1][Branch1],1.7524,0.819983934996,3.82098671102978 +171836,"Cc1cccc(OC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C +",[C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1][C],2.77254,0.4830451635,3.19123265212244 +56125,"Cc1ncsc1CCC(=O)N1CCC2(CC[NH2+]CC2)CC1 +",[C][C][N][=C][S][C][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Ring1][O],1.35012,0.926220535584,4.04230936474371 +168616,"COc1ccccc1[C@H](CNc1ncnc2c1cnn2C)[NH+]1CCCC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][P][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1],1.2038,0.705513540818,3.9435044227312 +131513,"CCc1ccc(CNC(=O)[C@@H]2c3ccccc3CCN2C(C)=O)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][#Branch1],3.0111,0.923052943878,2.52368258445245 +72599,"CC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 +",[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1],2.3047,0.917820513308,1.87843173455151 +15172,"C[NH+]1[C@H]2CC[C@@H]1CN(Cc1c[nH]c[nH+]1)CC2 +",[C][NH1+1][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=C][NH1][C][=NH1+1][Ring1][Branch1][C][C][Ring1][=C],-0.9198,0.699763529291,6.92481907134881 +80374,"CC(=O)Nc1cc(NC(=O)C(=O)NC(C)C)ccc1Cl +",[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][#C][Cl],1.7615,0.748478256362,1.90771898842482 +165047,"O=C(CN1C(=O)CSc2sc(S(=O)(=O)N3CCCC3)cc21)NC1CCCCC1 +",[O][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][S][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=Ring1][=N][Ring2][Ring1][C][N][C][C][C][C][C][C][Ring1][=Branch1],2.4202,0.755275168877,2.69859254466266 +111713,"Cc1ccsc1C(=O)N[C@@H](C)c1ccc(F)c(F)c1 +",[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],3.82572,0.881728033495,2.46711828663323 +201,"CCC(CC)C(=O)Nc1cnn(-c2ccccc2F)c1 +",[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N],3.3861,0.891085647384,2.18311716901781 +26494,"COc1cccc(C(=O)NCC2([O-])CCC2)n1 +",[C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][Branch1][C][O-1][C][C][C][Ring1][Branch1][=N][Ring1][#C],0.103,0.824521758758,2.87677787480291 +89333,"CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(C#N)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=S][N][C@@H1][Ring1][Branch2][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],1.91418,0.660021844455,2.83899629347355 +134539,"COc1ccc(NC(=O)[C@H](C)Sc2c([O-])on[n+]2-c2ccccc2)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=C][Branch1][C][O-1][O][N][=N+1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][Cl],2.8062,0.497337668604,3.31364340522702 +76812,"O=C(NCc1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 +",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P],3.0951,0.653109607096,1.67721235237057 +104908,"CC(C)C(=O)Nc1ccc(C(=O)NCc2ncc(-c3ccccc3)o2)cc1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Branch1],3.8661,0.67397158786,1.98146002777209 +176342,"CNc1cc(C)ccc1C(=O)NCC[NH+]1CCCC1 +",[C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1],0.44522,0.736264871458,3.57118996916554 +8362,"N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 +",[N][#C][C][C][=Branch1][C][=O][/N][=C][\S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],1.96418,0.739182190872,3.59498266412414 +15777,"COc1ccc(OCc2ccccn2)c([C@H]2NC(=O)[C@@H]3CCCCN32)c1 +",[C][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][P][C@H1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch2],2.6521,0.892049820608,3.14874495146416 +64159,"CSc1ncc(CN2CC[NH+](CC3CCCCC3)[C@H](CCO)C2)cn1 +",[C][S][C][=N][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][C][O][C][Ring1][S][C][=N][Ring2][Ring1][#Branch1],1.2303,0.569003695911,4.35790195135223 +236461,"CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OCc1ccccc1F +",[C][C][O][C][=C][C][Branch2][Ring1][Ring1][/C][=C][\C][=Branch1][C][=N][N][N][=C][S][C][Ring1][Branch1][=N][C][Ring1][#Branch2][=O][=C][C][=C][Ring2][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.05237,0.681324283833,2.80118744955393 +9968,"[NH3+]C1C[C@@H]2CC[C@H](C1)N2c1ccc2nccnc2n1 +",[NH3+1][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],0.7665,0.831421779401,4.87754577871134 +142239,"NC(=O)c1cccc(CNC(=O)c2cc(F)c(Cl)cc2Cl)c1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][=C][Ring2][Ring1][Ring1],3.1614,0.827033777788,1.89194797257137 +235620,"Cc1nc(-c2cnn(C)c2)sc1C(=O)N[C@H](C)c1cccc(C#N)c1 +",[C][C][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],3.2147,0.770170956557,2.86180507632677 +198334,"C=C(C)CC(C)(C)[C@@H]1CC[C@H](C)CC1=O +",[C][=C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][=O],3.9841,0.618616769223,3.7516039685341 +78555,"COCC[NH2+]C[C@H](C)c1ccccc1Cl +",[C][O][C][C][NH2+1][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1.6533,0.742864627466,3.75825816774525 +76746,"C[C@@H](NC(=O)c1ccc(N2CCCC2)nc1)c1ccc(-n2cccn2)cc1 +",[C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],3.3585,0.742605394415,2.58099495291317 +136592,"Cc1ccccc1-c1nnc(NC(=O)/C=C\c2ccc3c(c2)OCO3)s1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring2][Ring1][Ring1],3.89412,0.686902014629,2.29063110889686 +109018,"C[C@@H](O)c1cccc(OCC(=O)NC2(c3ccccc3)CCC2)c1 +",[C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],3.3143,0.841268610898,2.5763256939139 +152561,"O=C([O-])CCN1C(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2C1=O +",[O][=C][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O],1.4211,0.678625352489,2.49108290980385 +192074,"COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccccc3SC)C2)c(C)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][N],4.99662,0.606946330863,2.59778651542226 +175593,"CC[C@@H]1NC(=O)[C@H](C)N(Cc2nc(C)c(C)s2)C1=O +",[C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][#C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][Ring1][S][=O],1.38544,0.919986621647,3.47793357675627 +112262,"CNC(=O)C1CC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 +",[C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2],0.2185,0.85020936015,3.771501761197 +22288,"c1ccc(COc2ccnc(NCc3ccco3)n2)cc1 +",[C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Branch1],3.2607,0.738813268735,2.06309416988272 +162457,"C[C@@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCc1ccco1 +",[C][C@@H1][Branch2][Ring1][=C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][=C][Ring1][P][Cl][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],4.7901,0.430914701632,2.74299141492767 +122987,"CCC(CC)CN1CCO[C@H]2CC[C@@H](OC)C[C@@H]21 +",[C][C][C][Branch1][Ring1][C][C][C][N][C][C][O][C@H1][C][C][C@@H1][Branch1][Ring1][O][C][C][C@@H1][Ring1][Branch2][Ring1][N],2.6909,0.75048054263,3.74062699769488 +102906,"Cc1cccc(C)c1NC(=O)c1ccc2c(c1)ncn2-c1ccccc1 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.89464,0.551429325407,1.94550887407904 +197900,"CC(C)C[C@H]1CN(Cc2nccs2)[C@@H](C)CC[NH2+]1 +",[C][C][Branch1][C][C][C][C@H1][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C@@H1][Branch1][C][C][C][C][NH2+1][Ring1][=C],1.7154,0.908700698064,4.51201318139561 +77317,"CCn1cc[nH+]c1C[C@@](C)([NH3+])c1ccc(F)cc1 +",[C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C@@][Branch1][C][C][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.161,0.855776759654,4.47040065075743 +65843,"O=C(NO[C@H]1CCCCO1)c1cc([N+](=O)[O-])ccc1Cl +",[O][=C][Branch1][O][N][O][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],2.4362,0.680807799154,2.80392875642069 +72060,"CC(C)N(C(=O)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C)C1CCCCC1 +",[C][C][Branch1][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch2][C][C][C][C][C][C][C][Ring1][=Branch1],3.3028,0.7510381767,3.92101896132972 +29852,"CC(C)(C)c1ccc(C[n+]2c(N)n(CC(=O)c3ccco3)c3ccccc32)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][C][N+1][=C][Branch1][C][N][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],4.3327,0.391637725933,2.62628668512348 +37267,"CC(C)N1C[C@H](C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)CC1=O +",[C][C][Branch1][C][C][N][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1][=O],3.1012,0.643446138896,2.48864219065212 +101157,"Cc1csc(=O)n1CC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1 +",[C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2],0.58772,0.896552337922,3.35977916042497 +237519,"Cc1cnc([C@H](NC(=O)N2CC[NH+](C)C[C@@H]2C(C)C)C2CC2)s1 +",[C][C][=C][N][=C][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][S][Ring2][Ring1][=Branch1],1.46712,0.882708377023,4.84057448624112 +169493,"O=C(Nc1ccnc(-c2ccccc2)n1)c1cnn(-c2ccccc2)c1 +",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O],3.5816,0.600476444143,2.04951240654658 +53015,"C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N(C)C +",[C][C@H1][Branch2][Ring1][O][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],4.0044,0.687723142845,2.93255950752937 +168498,"c1ccc(/C(=N\OCc2noc(C3CC3)n2)c2ccco2)cc1 +",[C][=C][C][=C][Branch2][Ring1][=N][/C][=Branch2][Ring1][C][=N][\O][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],3.5092,0.502663290509,2.5821040263675 +87896,"O=S(=O)(CCC1CC1)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 +",[O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][N][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.943,0.867102059719,3.32712400874979 +239097,"COC(=O)c1ccc(C)cc1NC(=O)NCc1cc[nH+]c(N2CCSCC2)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=NH1+1][C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][=C][Ring1][N],2.47062,0.751615798999,3.19991677543189 +246930,"CCc1n[n-]c([S@@](=O)CC(=O)Nc2cccc(C(F)(F)F)c2)n1 +",[C][C][C][=N][N-1][C][Branch2][Ring1][=N][S@@][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1],1.7613,0.898971987899,3.79917251422286 +20360,"CC(C)COC1CCN(Cc2cnc(-c3ccsc3)s2)CC1 +",[C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][C][C][C][=C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring1][P],4.5086,0.74205316648,2.58832888603291 +52657,"C[C@@H]1OCC[C@H]1[NH2+]CCOCc1ccc(Cl)cc1 +",[C][C@@H1][O][C][C][C@H1][Ring1][Branch1][NH2+1][C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.5974,0.80424712924,4.00471970767476 +60229,"COCCN(CC(C)C)C(=O)NCc1cnn(C)c1 +",[C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],1.2341,0.818631786907,2.36840160624641 +154138,"O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1=O +",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C][C][Ring2][Ring1][#Branch2][=O],4.0093,0.407174854956,3.02126622689779 +68001,"Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1C[C@@H](C)c2ccccc21 +",[C][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],4.66572,0.700359305034,2.98872382857429 +171516,"COC[C@@H](C)OC(=O)c1nnn(-c2ccc(C)cc2)c1C +",[C][O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][C],2.07584,0.791751290152,2.67254881336744 +175057,"Cc1noc(C)c1CCC(=O)N1CCC[C@@H](c2ncc3c(n2)CC[NH+](C)C3)C1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][NH1+1][Branch1][C][C][C][Ring1][Branch2][C][Ring1][P],0.99104,0.862904060592,4.22406658965912 +76387,"CC1CC(NC(=O)Cc2csc(NC(=O)c3cccc(O)c3)n2)C1 +",[C][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][#C][C][Ring2][Ring1][#Branch1],2.5582,0.774938802359,2.23194049629771 +224039,"CC(C)COC[C@H](O)CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 +",[C][C][Branch1][C][C][C][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][Ring1][Branch2],2.81,0.718253720686,2.84893848911117 +210797,"C[C@@]1(C(=O)Nc2ccc(F)cc2C#CC[NH3+])CCCO1 +",[C][C@@][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#C][C][NH3+1][C][C][C][O][Ring2][Ring1][Ring1],0.9267,0.801435338513,3.74983122894816 +130485,"CC[C@H](C)[C@@H](c1nc(C(C)C)no1)N1Cc2ccccc2C1=O +",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],3.9362,0.810376867631,3.36783001989337 +88872,"Cn1nc(NC(=O)Cc2cccc3ccccc23)c2c1NC(=O)C[C@@H]2c1ccccc1 +",[C][N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2286,0.507510460858,2.99764369759868 +86118,"CCCC(=O)N1CCCC[C@@H]1C(=O)NCc1n[nH]c(=S)n1C(C)C +",[C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][Branch1][C][C][C],2.31899,0.770076062032,3.05297713365063 +6309,"COc1ccc(NC(=O)Cc2cccc(F)c2)cc1OC1CCCC1 +",[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C][C][C][C][C][Ring1][Branch1],4.3369,0.813310111626,1.90877431309972 +176634,"CCCCC(=O)N1C[C@@H](C)C[C@H](C)C1 +",[C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2],2.6811,0.678099507497,2.6989909869639 +116449,"CC(=O)N1CCC[NH+](C2CCC(C(C)(C)C)CC2)CC1 +",[C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][C][Ring1][P],1.7284,0.783709428055,4.26580963554157 +63308,"O=C([O-])Cn1cccc1C(=O)N1CCC2(CCCC2)CC1 +",[O][=C][Branch1][C][O-1][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][Ring1][#Branch2],1.0344,0.846154180595,3.36478822981307 +127744,"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(OC(C)C)c(Cl)c1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O],4.83614,0.766819064323,2.94939025269071 +109114,"COC(=O)Cn1/c(=N/C(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2cc3c(cc21)OCCO3 +",[C][O][C][=Branch1][C][=O][C][N][/C][=Branch2][Ring1][=Branch1][=N][/C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][S][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][O][C][C][O][Ring1][Branch2],0.8884,0.619967186629,3.25339616444218 +96915,"Cc1nc(Nc2cccc3ccccc23)c2cc(C)sc2n1 +",[C][C][=N][C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1],5.20494,0.531835224493,2.17105773218676 +16768,"CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(c1cc(C(=O)[O-])cc[nH+]1)CC2 +",[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][C][C][N][Branch1][S][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=NH1+1][Ring1][=Branch2][C][C][Ring1][#C],-2.5686,0.633416005845,5.42031866610846 +44591,"C[C@H]1CCC[C@@H]([NH+]2CCC(NC[C@@H]3CCCS3(=O)=O)CC2)C1 +",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][Branch2][NH1+1][C][C][C][Branch1][=C][N][C][C@@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][C][Ring1][#C][C][Ring2][Ring1][Branch1],0.7792,0.814555590456,5.2093031253991 +160704,"CC[C@@H](CSC)[NH+](C)Cc1nc(N)c2c(C)c(C)sc2n1 +",[C][C][C@@H1][Branch1][Ring2][C][S][C][NH1+1][Branch1][C][C][C][C][=N][C][Branch1][C][N][=C][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring1][N],2.04664,0.857284315274,4.52829977069178 +171331,"Brc1ccc(C[NH2+]CCn2cnnc2C2CC2)cc1 +",[Br][C][=C][C][=C][Branch1][P][C][NH2+1][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C],1.6816,0.829500683802,3.42319076170634 +183176,"Cc1ccc2[nH]c(C)c([C@@H](O)C[NH+]3CCc4ccccc4C3)c2c1 +",[C][C][=C][C][=C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],2.45934,0.680957927518,4.09938062825069 +248595,"CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)c2nnc3ccccn23)cc1 +",[C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],1.9005,0.656739369839,2.66975709260755 +38490,"Nc1cc(-c2nc([C@H]3C[NH+]4CCN3CC4)no2)ccc1F +",[N][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][=N][O][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][F],-0.2869,0.769781512023,4.94545758376286 +124870,"O=C(NCc1ncc(-c2ccccc2)o1)Nc1cnn(-c2ncccn2)c1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O],2.639,0.563327148344,2.46998250029956 +30591,"CCC[NH2+][C@H](C)c1ccc(N2CCO[C@H](C#N)C2)c(F)c1 +",[C][C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=N][N][C][C][O][C@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C],1.58888,0.904398789809,4.34715440597621 +51870,"O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)NCc1ccccc1 +",[O][=C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5779,0.392869083198,2.21187876867168 +149407,"CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 +",[C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],3.4183,0.769728962195,2.69153685321032 +103995,"C[NH+](CC(C)(C)C[NH3+])[C@H]1CCCC[C@@H]1C(C)(C)C +",[C][NH1+1][Branch1][O][C][C][Branch1][C][C][Branch1][C][C][C][NH3+1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],1.3741,0.769730997498,5.28993940743783 +166754,"CC(=O)N1CCc2cc(C(=O)O[C@H](c3ccccc3)c3ccncc3)ccc21 +",[C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2],3.937,0.629135222376,2.65504565831706 +72221,"CCNC(=O)CN(CC)C(=O)c1cccn1Cc1ccccc1 +",[C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1346,0.854339178885,2.12935941794425 +197599,"CC(C)CC[C@H]1CCC[C@H]1NC(=O)c1ccc(Cn2ccccc2=O)o1 +",[C][C][Branch1][C][C][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][O][Ring1][=N],3.8243,0.794598486798,3.21239072780731 +39569,"O=C(c1cn[nH]n1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 +",[O][=C][Branch1][Branch2][C][C][=N][NH1][N][=Ring1][Branch1][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][S],0.6976,0.918428633677,2.41186149243085 +236314,"Cc1cc(Br)ccc1NC(=O)[C@@H](C)n1nc(-c2ccc3c(c2)OCO3)ccc1=O +",[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][Ring1][#C][=O],3.90962,0.622744826945,2.73907474666197 +197249,"C[C@@H](NC(=O)CCCc1ccccc1)c1ccc(N2CCCC2=O)cc1 +",[C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N],4.0135,0.790801675622,2.33059902192148 +138487,"C[C@@H]1CCC[NH+](CCC(=O)N(C)Cc2ccccc2-n2cccn2)C1 +",[C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][Ring2][Ring1][Branch2],1.5356,0.874049558593,4.13378258886541 +130852,"CCc1ccc(CN(C)CCc2nccs2)o1 +",[C][C][C][=C][C][=C][Branch1][#C][C][N][Branch1][C][C][C][C][C][=N][C][=C][S][Ring1][Branch1][O][Ring1][#C],2.973,0.781314973289,2.55670614228012 +77603,"O=C(Cn1cnnn1)N[C@H]1CCCN(c2ccccc2F)C1=O +",[O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C@H1][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=O],0.124,0.887192607981,2.83822326347361 +82817,"COC(=O)[C@@H]1C[C@H](O)C[NH+]1Cc1cc(C)c(OC)c(C)c1 +",[C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][O][C][NH1+1][Ring1][=Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][#Branch2],0.00314,0.789807694682,4.54933154364741 +133459,"CCc1ccc([C@@H](C)C(=O)Nc2cc(-c3nnco3)ccc2C)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][C][=C][Ring2][Ring1][#Branch1],4.34962,0.720893855213,2.67342581305483 +60078,"CCOC(=O)c1cnc(C(F)(F)C(F)F)nc1-c1ccccc1C +",[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=N][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],3.98562,0.58775755925,2.60835777440422 +234001,"NS(=O)(=O)c1ccc(N/N=C(\c2ccccc2)c2ccncc2)cc1 +",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][/N][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.5935,0.543193973159,2.13947815925356 +194725,"CCCC[C@@H](C)NC(=O)c1ccc(C)cc1NN +",[C][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][N],2.58912,0.534619240443,2.45839981559259 +176928,"COc1ccc(C)cc1NC(=O)[C@@H]1CCC[NH+]1Cc1cccnc1C +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C],1.89304,0.879364376049,3.9544442627549 +94445,"Cc1ccc(C(=O)[C@H](C)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N],4.18072,0.53323454893,4.12998419817535 +38309,"Fc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1 +",[F][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][C][NH1+1][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],1.9239,0.857408923791,3.76387174914899 +186869,"C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc[nH]2)[C@@H]1C +",[C][C@@H1][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C@@H1][Ring2][Ring1][C][C],2.1124,0.831864014946,3.25488265151587 +45550,"N#C[C@]1([C@H](O)c2ccccc2Br)CCOc2ccccc21 +",[N][#C][C@][Branch1][=C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],3.72658,0.877584974916,3.52791843465939 +159118,"COc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][O][C],4.154,0.359927601181,1.70127860919067 +33719,"C[C@@H]([NH2+]C1CCC(Oc2ccc(C#N)cn2)CC1)c1ccccc1[N+](=O)[O-] +",[C][C@@H1][Branch2][Ring1][=Branch2][NH2+1][C][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],2.87608,0.619228253669,3.75179526652361 +44770,"CN(Cc1ccc(N(C)C)cc1)C(=O)Cn1cc(Br)c(=O)[nH]c1=O +",[C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O],1.0237,0.831834735608,2.363238247777 +125321,"CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCCC2)CC1 +",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1],1.3795,0.805527097759,2.13085843223663 +2401,"COc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2cc(C)c(C)cc2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][N][N][=N][N][=C][Ring1][Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch2],3.95966,0.458399413203,2.67412441737276 +92928,"C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCOCC1 +",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1],2.7398,0.907167341256,2.66435566456206 +122345,"COc1ccc(-c2nc(Cc3ccc(OC)c(OC)c3)no2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1],3.3532,0.678916441054,1.91037661669905 +182266,"Cc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccc(N5CCCC5)cc43)CC2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][O][C][N][C][C][N][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][Ring1][S][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=C],2.89982,0.693328520459,2.30842062667932 +69890,"CC[NH+](CC)CCNC(=O)N[C@H]1CCCC[C@@H]1C +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C],0.789,0.656893832579,4.14942639406529 +55414,"CC[C@](C)([C@@H](O)Cc1csc(C)n1)[NH+](C)C +",[C][C][C@][Branch1][C][C][Branch1][S][C@@H1][Branch1][C][O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][NH1+1][Branch1][C][C][C],0.66812,0.811706591518,4.53807131155358 +239823,"Cc1ccc2c(c1)N(C)C(=O)[C@@](C)(C(=O)N1CCc3ccccc3C1)O2 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][Ring2][Ring1][=Branch1],2.69382,0.740027642173,2.87976459410272 +228562,"CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)c2ccc(C(N)=O)cc2F)C1 +",[C][C][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][F][C][Ring2][Ring1][=C],3.2201,0.664154153622,3.07518024932282 +51421,"CCCc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)s1 +",[C][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][Ring1][=N][S][Ring2][Ring1][C],2.9503,0.903387731381,3.39838580478047 +135634,"CCn1cc[nH+]c1[C@@H](O)[C@]1(C)CCCO1 +",[C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1],0.9246,0.820070661631,5.16445815281136 +41491,"O[C@H](c1cc(Cl)ccc1Br)[C@@H]1CCOC2(CCC2)C1 +",[O][C@H1][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][C@@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2],4.4852,0.818550999468,3.87998724957096 +74108,"O=C(CCC1CCCC1)N1CCN(S(=O)(=O)CCC2CC2)CC1 +",[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][=C],2.2309,0.71457172981,2.29484225818093 +92316,"COc1ccccc1CNC(=O)c1ccc(C2CCN(C(=O)[C@@H]3CCCO3)CC2)nc1N +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1][N],2.4874,0.716991322278,2.9170062848872 +86021,"O=C1CN(C(=O)C[NH+](Cc2ccco2)Cc2ccco2)c2ccccc2N1 +",[O][=C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch2],1.443,0.698941422384,3.38588818189644 +150957,"CC(C)Oc1cccc(CNC(=O)CCc2nc3ccccc3s2)c1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][Branch1],4.3325,0.658185793852,2.02733777463818 +175453,"COc1ccc(OC)c(/C=C/C(=O)Nn2cnc3ccccc32)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1],2.837,0.728228924518,2.30322210164888 +136865,"Cc1noc(CNC(=O)NCC2(C)Cc3ccccc3C2)n1 +",[C][C][=N][O][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1],1.98232,0.909353814494,2.67994753301093 +65074,"COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nc(C)nc2sc3c(c12)CCC3 +",[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1],4.52452,0.246331802182,2.93640512563557 +29170,"CC(C)Cn1c(C[NH+]2CCC([C@@H](C)N3CCOCC3)CC2)cnc1S(C)(=O)=O +",[C][C][Branch1][C][C][C][N][C][Branch2][Ring1][Branch2][C][NH1+1][C][C][C][Branch1][=N][C@@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][=C][N][=C][Ring2][Ring1][Ring2][S][Branch1][C][C][=Branch1][C][=O][=O],0.4582,0.717964196577,4.27458280493113 +96954,"CC[C@@H]1CCC[C@@H](NC(=O)/C=C/C2CC2)C1 +",[C][C][C@@H1][C][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][/C][=C][/C][C][C][Ring1][Ring1][C][Ring1][=C],3.0376,0.718215075428,3.22004559726786 +65276,"Nn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1cccc2ccccc12 +",[N][N][C][Branch1][N][N][/N][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][=C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.7169,0.181576098346,2.44407962714378 +75280,"COc1ccc(C)cc1Nc1ncnc(Nc2cccnc2)c1N +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N],3.25802,0.65206527487,2.19815788760206 +142655,"CCC[C@@H](C)C[C@H](C)[C@@H](C)[NH2+]C1CC1 +",[C][C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][NH2+1][C][C][C][Ring1][Ring1],2.5631,0.645933606712,4.65308672753086 +46400,"c1ccc(-c2cnc(SC3CCCC3)n2Cc2ccco2)cc1 +",[C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][N][=C][Branch1][=Branch2][S][C][C][C][C][C][Ring1][Branch1][N][Ring1][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],5.2261,0.620209361796,2.36865482314106 +211105,"CC(C)(C)N1C[C@@H](NC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CC1=O +",[C][C][Branch1][C][C][Branch1][C][C][N][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1][=O],3.5178,0.756671769892,3.37602269914217 +143678,"CC(C)n1c(S[C@H]2CCN(C)C2=O)nc2ccccc2c1=O +",[C][C][Branch1][C][C][N][C][Branch1][=N][S][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],2.3002,0.816579307447,2.92428367905189 +184261,"Cc1cc(C)n(-c2ccc(CNC(=O)C#Cc3ccccc3)cn2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2],2.55204,0.749469104607,2.43748200540741 +211541,"CC[C@H](C)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1445,0.90543103213,2.60454345514664 +54768,"O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccccc1Cl +",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.8459,0.831972359048,1.81640687367027 +140951,"c1ccc(-c2[nH+]cn(CCc3n[nH]c4c3CCCC4)c2[C@@H]2CCOC2)cc1 +",[C][=C][C][=C][Branch2][Ring1][S][C][NH1+1][=C][N][Branch1][S][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=Ring1][S][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][O],3.3177,0.742491532618,3.95110424643259 +84291,"Cc1ccncc1NC(=O)N1CCC(CN2CCc3ccccc32)CC1 +",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][S],3.69662,0.892790395536,2.28827179715597 +158653,"COC(=O)[C@H]1C[C@H]1C(=O)N[C@@H](CN1CC[NH+](C)CC1)c1ccccc1 +",[C][O][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.5167,0.708080660548,4.19185022741948 +176945,"Cc1ccccc1C[NH+](C)CC[C@H]1CCC[C@@H]1[NH3+] +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][NH3+1],0.81042,0.785412160609,4.91054283479896 +192517,"CN(C)C1=N/C(=N\c2ccc([N+](=O)[O-])cc2)c2ccccc21 +",[C][N][Branch1][C][C][C][=N][/C][=Branch1][P][=N][\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][Ring2][Ring1][Ring1],2.9949,0.624657818853,2.61140946140512 +181106,"CC(C)Oc1ccccc1Cn1nc(C(C)(C)C)ccc1=O +",[C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Ring1][#Branch2][=O],3.3763,0.852446447814,2.19527566487906 +117462,"O=C1CCC2(CC[NH2+]CC2)CN1CCNc1cccnc1 +",[O][=C][C][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][N][Ring1][O][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1],0.4595,0.86391476718,3.98436877571877 +211208,"NC(=O)NCCc1c[nH]c2ccccc12 +",[N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],1.3787,0.699881601032,1.87655852130839 +180733,"CC(C)N[C@@]1(C#N)CC[C@H](N2CC[NH+]3CCCC[C@@H]3C2)C1 +",[C][C][Branch1][C][C][N][C@@][Branch1][Ring1][C][#N][C][C][C@H1][Branch1][#C][N][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][P],0.55228,0.813616987544,5.39794362643589 +110806,"Cc1cc(C)n(CC(=O)N[C@H](c2ccccc2)C2CC2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][=Ring2][Ring1][Ring2],2.76744,0.911676542396,2.51719075914814 +101159,"CCC1(CNC(=O)C(=O)Nc2cccc3cnccc23)CC1 +",[C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],2.4797,0.850959424334,2.38000003212472 +118564,"NC(=O)CCn1c(C2CC2)nnc1[S@](=O)Cc1ccc(F)c(F)c1 +",[N][C][=Branch1][C][=O][C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][Branch2][S@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],1.6169,0.82494361795,3.25610021057371 +77822,"O=C(Nc1nc2c(s1)CN(C/C=C/c1ccccc1)CC2)[C@@H]1CCCO1 +",[O][=C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C@@H1][C][C][C][O][Ring1][Branch1],3.3321,0.86236081591,2.96917771522817 +186844,"COc1ccc(Cl)cc1NC1=NC(=O)C[C@@H](C(=O)Nc2ccc(C)cc2)S1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=Branch1][C][=O][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][P],4.09572,0.772970653758,2.73524401251446 +143590,"COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2cc3cc(C)ccc3n2C)CC1 +",[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1],3.10212,0.641274598782,2.2662161704459 +161653,"CN(C(=O)CSc1nncs1)c1ccc(Br)cn1 +",[C][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1],2.4507,0.79664263874,2.72800999612766 +156878,"Cc1nc2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2o1 +",[C][C][=N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2],3.51532,0.77630495423,2.14745892848433 +53924,"Cc1ccc(C(=O)N[C@@H]2[C@H]3CCC[C@H]3[C@H]2c2ccccc2)cn1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1],3.70212,0.913033175955,3.32372418770315 +183870,"CCc1ccc([C@@H]([NH2+]Cc2noc(C3CC3)n2)C(C)C)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][P][NH2+1][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2],2.9701,0.846701313866,3.67048523703912 +70769,"Cc1nn(CC(=O)N2CCCCCCC2)c(=O)c2ccccc12 +",[C][C][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],2.49762,0.854792318498,1.95623208066614 +53288,"CN(C)[C@H](C[NH2+]Cc1cccn1C)c1ccco1 +",[C][N][Branch1][C][C][C@H1][Branch1][N][C][NH2+1][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1],0.9844,0.839272467159,3.96835198107417 +174693,"C[C@@H](C(=O)N1CC[C@@H](Nc2ccccc2)C1)c1ccc2c(c1)OCCO2 +",[C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.2743,0.902148402566,2.91429677332651 +238425,"C[C@H]1CC(C(=O)Nc2ccccc2N2CCC(C(N)=O)CC2)C[C@@H](C)O1 +",[C][C@H1][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch2],2.5304,0.863669437937,3.20568009916329 +53318,"CCc1ccc([C@H](C)NC(=O)NC[C@@H](C)C[C@@H](C)O)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][=C][Ring2][Ring1][Ring1],3.0162,0.715437503828,3.03476150316157 +51192,"Cn1ccnc(N[C@H]2C=C[C@H](C(=O)[O-])C2)c1=O +",[C][N][C][=C][N][=C][Branch1][S][N][C@H1][C][=C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][Ring1][#C][=O],-1.1132,0.705123679025,4.20767015220526 +115066,"Cc1ccc2c(c1)=[NH+][C@H](SCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])[NH+]=2 +",[C][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=NH1+1][C@H1][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][NH1+1][=Ring2][Ring1][Branch1],-1.37388,0.466361100852,4.08660221918391 +60697,"COC(=O)/C(=C(/F)SCC(=O)c1ccccc1)C(F)(F)F +",[C][O][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring1][=C][Branch1][C][/F][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],3.5189,0.351728244728,2.80034829076184 +174535,"Cc1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1C)C(=O)CO2 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][O][Ring2][Ring1][Ring2],3.32094,0.912182527998,2.01401030111975 +247280,"O=C(c1sccc1-n1cccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 +",[O][=C][Branch1][#C][C][S][C][=C][C][=Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C],2.5937,0.441250505606,2.433322720521 +34247,"Cc1ccc(N)c(SCCOc2ccccc2C(=O)[O-])c1 +",[C][C][=C][C][=C][Branch1][C][N][C][Branch2][Ring1][C][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2],2.11182,0.504291808942,2.51771480687285 +183843,"Cc1ccc(C(=O)CCC(=O)N[C@H](CO)c2ccco2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C],2.70914,0.766421882808,2.65956592081627 +194613,"Cc1nc(CNC(=O)N(CC[NH+](C)C)Cc2ccccc2)no1 +",[C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][=Branch1],0.23432,0.785144876685,3.13610261321052 +30953,"Cc1noc(C)c1COc1cccc([C@H](C)O)c1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C@H1][Branch1][C][C][O][=C][Ring1][=Branch2],2.92374,0.894206007577,2.49260495844973 +157955,"CCN(CC)C(=O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(=O)n(C)c1 +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][Ring2],2.0278,0.618319540106,2.27519276900346 +50487,"CC[C@@](C)(C(=O)[O-])n1nnnc1[C@@H]1[C@H](C)[C@H](C)O[C@@H]1C +",[C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][N][=N][N][=C][Ring1][Branch1][C@@H1][C@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C],0.0751,0.796509792622,4.83530315804165 +235054,"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Cc1n[nH]c2ccccc12 +",[C][C][S@@][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],2.3014,0.88292488334,3.67476129942794 +168867,"CSCc1cccc(NC(=O)C2CCN(C(=O)N(C)C)CC2)c1 +",[C][S][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring2],2.8817,0.913114149601,2.12578111912768 +135403,"CCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 +",[C][C][C][Branch1][C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][=C],2.3213,0.635384332673,3.74283322223135 +94999,"COc1ccc2ccc(OCc3nc(C(=O)N(C)[C@H](C)c4cccnc4)co3)cc2c1 +",[C][O][C][=C][C][=C][C][=C][C][Branch2][Ring1][P][O][C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][O][Ring1][P][=C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],4.6436,0.416505525104,2.91816407789254 +223910,"COc1ccc(-c2nc(SCC(C)C)nc([O-])c2C#N)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][Branch2][S][C][C][Branch1][C][C][C][=N][C][Branch1][C][O-1][=C][Ring1][N][C][#N][C][=C][Ring2][Ring1][Ring2],2.84558,0.618758527658,2.79126232313884 +178907,"Cc1sc2nc(S[C@H](C)C(=O)NCc3ccccc3)n(C3CCCC3)c(=O)c2c1C +",[C][C][S][C][N][=C][Branch2][Ring1][Ring2][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][C],4.98694,0.414340026093,2.7666102258295 +210015,"Cn1c(=S)n(CCSc2nc3ccccc3n2-c2ccccc2)c2ccccc21 +",[C][N][C][=Branch1][C][=S][N][Branch2][Ring1][=Branch2][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],5.84049,0.261921988025,2.34867324731308 +230797,"CCOc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cn1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=N][Ring2][Ring1][C],2.84199,0.750144648001,2.22519438966294 +216693,"CC(C)c1ccc(CCC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],3.6992,0.700400488903,2.43135425237199 +165226,"C[C@@H]1N=C(c2ccc(I)cc2)[C@@H]2[C@@H](c3ccc(F)cc3)N12 +",[C][C@@H1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C@@H1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][Ring1][#Branch2],4.0045,0.53757276959,3.57196822380935 +33837,"Cc1cc(C(=O)N2CCN(Cc3ccccn3)CC2)c2c(=O)[nH]n(C)c2n1 +",[C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=Branch1][C][=O][NH1][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2],0.92302,0.756036499993,2.4879487390608 +156113,"CC(C)C[C@@H](O)C1CC[NH+](Cc2cc(F)cc(Cl)c2)CC1 +",[C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][C][NH1+1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C],2.681,0.85440706938,4.22271645262474 +139959,"Cc1nn(C)c(Cl)c1/C=C/C(=O)N(CCC(F)(F)F)C1CCCC1 +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][Ring1][Branch1],4.11872,0.71000551582,2.76859611759948 +219372,"CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C +",[C][C][C][C][C][=Branch1][C][=O][/N][=C][/S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],3.09504,0.792898261302,3.46515758886541 +188,"CC#CCC(=O)C1([NH+](CC)CC)CCCC1 +",[C][C][#C][C][C][=Branch1][C][=O][C][Branch1][Branch2][NH1+1][Branch1][Ring1][C][C][C][C][C][C][C][C][Ring1][#Branch2],1.2064,0.702172051834,4.45266910471896 +150359,"CC(C)(C)Oc1cc(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])ccn1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][N+1][=Branch1][C][=O][O-1][=C][C][=N][Ring1][S],1.5403,0.662215385595,3.40841313101567 +44361,"C[C@@H]1C[C@@H](C)CN(C(=O)NCc2cccnc2Oc2cccc(F)c2)C1 +",[C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch2],4.2005,0.856866615632,2.97007180888839 +198976,"COc1cccc(-c2cc(C(=O)NCC[NH+]3CCC[C@H](C(N)=O)C3)n[nH]2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=N][NH1][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],-0.4047,0.54890891499,4.08855399284846 +207451,"CC(C)c1nn(C)cc1CN(C)C(=O)c1cnc(Oc2ccccc2)cn1 +",[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N],3.398,0.656034844706,2.56591685252628 +225154,"CC(C)C[C@H](C(=O)Nc1nccs1)N1C(=O)c2ccccc2C1=O +",[C][C][Branch1][C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.7925,0.84158053945,2.6922922468956 +84691,"Cc1ncccc1C[NH+]1CCC([C@H](O)C(F)(F)F)CC1 +",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][=N][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N],1.10812,0.885950885743,4.44430921596115 +195490,"C[C@@H](c1nc2ccccc2n1C(F)F)[NH+](C)Cc1nnc(C2CC2)n1C +",[C][C@@H1][Branch2][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][F][F][NH1+1][Branch1][C][C][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C],2.2132,0.734467598219,4.14219545753704 +54447,"CC(C)CNC(=O)[C@@H](C)[NH+]1CCC[C@H](c2nnc3n2CCCCC3)C1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][C@H1][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S],0.9275,0.844298671475,4.47057915483009 +114867,"Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc(Cl)cc4Cl)C3=O)c2C)no1 +",[C][C][=C][C][Branch2][Ring2][P][N][C][Branch1][C][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch2][C][=N][O][Ring2][Ring1][#C],4.34726,0.419022863936,3.11079372578214 +156057,"N#Cc1ccc(CSCc2ccc(C(N)=O)cc2)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][S][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C],3.09058,0.904632196549,1.91501862939954 +110774,"CCc1nn(C)cc1C(=O)N[C@@H](CC)c1ccccc1O +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],2.5692,0.885852206991,2.87188329612606 +3794,"COc1ccnc(NNC(=O)NC[C@H](c2ccccc2)[NH+](C)C)n1 +",[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1],-0.0029,0.551470489216,3.66608315997725 +159106,"CC(C)[C@@H](C)[NH2+][C@@H](c1nc(-c2nc[nH]n2)no1)C(C)C +",[C][C][Branch1][C][C][C@@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][P][C][=N][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][Branch1][C][C][C],1.1597,0.837059869688,4.90488312710118 +95285,"O=C(Nc1ccc(Cl)cc1)c1ccc(Cn2cccn2)o1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][O],3.4301,0.786258322943,2.00847665952423 +22932,"C[C@H](c1nc(=O)c2ccccc2[nH]1)[NH+]1CCN(c2ncccn2)CC1 +",[C][C@H1][Branch2][Ring1][C][C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0.1792,0.730820202308,3.81992459160601 +167929,"Cc1nn(C)cc1-c1cc(C(=O)[O-])n2nc(C)c(Br)c2n1 +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=Ring1][=C],0.87264,0.695752804,3.18313349897468 +108477,"CC[C@H](Cc1ccc(C)cc1)[NH2+][C@@H]1CCc2nc(COC)nn2C1 +",[C][C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH2+1][C@@H1][C][C][C][=N][C][Branch1][Ring2][C][O][C][=N][N][Ring1][Branch2][C][Ring1][N],1.63242,0.847090745293,4.21261808644467 +37309,"C[C@@H](N[C@H]1CCN(C)C1=O)c1ccc(SCC(F)(F)F)cc1 +",[C][C@@H1][Branch1][=N][N][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][O][S][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N],3.2223,0.827496815017,3.29752355602936 +150790,"O=C(Nc1ccc(F)c(F)c1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 +",[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][C@H1][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S],3.6942,0.846636857029,2.83447637003549 +217573,"C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1 +",[C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],2.0269,0.838408812436,2.30763465530758 +239035,"CC(C)Cn1c(S[C@@H](C)C(=O)N(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3 +",[C][C][Branch1][C][C][C][N][C][Branch1][#C][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][P][=O][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch2],3.8076,0.541574879331,3.30403695098621 +47524,"CC(C)(C)n1cc(C(=O)Nc2cnn(-c3ccccc3F)c2)cn1 +",[C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][=N][Ring2][Ring1][Ring2],3.2152,0.790872892778,2.46188791306005 +73993,"CC[C@@H]1CC[C@H]([C@]2([NH3+])C[C@@H]2C)C1 +",[C][C][C@@H1][C][C][C@H1][Branch1][#Branch2][C@][Branch1][C][NH3+1][C][C@@H1][Ring1][Ring2][C][C][Ring1][#Branch2],1.8332,0.655730548972,4.52782406741155 +41786,"Cn1ccnc1[C@@H](NC(=O)[C@H]1COc2ccccc2C1)c1ccccc1 +",[C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.877,0.783340545158,2.92958766401477 +205583,"CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl +",[C][C][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],4.4983,0.598029518105,2.59750359938404 +109772,"CCS(=O)(=O)c1cccc(NCc2ncc(-c3cccs3)o2)c1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][C],3.8088,0.710802248881,2.40669361912768 +34129,"CCc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)s1 +",[C][C][C][=N][N][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][Ring2][Ring1][N],2.6943,0.566716027512,3.14358886836343 +64024,"Cc1cc(C)n(CC[C@@H]2CCC[C@@]2(CO)[NH2+]C2CC2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][O][NH2+1][C][C][C][Ring1][Ring1][N][=Ring2][Ring1][Ring1],1.14704,0.830322977962,4.51680951071756 +204109,"Cc1cccc(OCCCC(=O)Nc2ccccc2F)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring2],3.93182,0.789893307295,1.61477515889371 +184335,"CCn1cc[nH+]c1CC(=O)CCCCl +",[C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][=Branch1][C][=O][C][C][C][Cl],1.4527,0.668816281113,4.08658236084007 +127684,"C[NH2+][C@H](Cc1nc(C)c(C)s1)c1cccc(C)c1 +",[C][NH2+1][C@H1][Branch1][#C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],2.54536,0.898599053804,3.65253603537281 +58787,"Cn1cc(C[C@H]2CCN(C(=O)c3c[nH]c4nccc(Cl)c34)C2)cn1 +",[C][N][C][=C][Branch2][Ring1][S][C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring1][P][C][=N][Ring2][Ring1][#Branch1],2.6546,0.791734963376,3.1780034334378 +128077,"CCCn1nc(C)c(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C +",[C][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Branch1][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2][C],2.49224,0.774583086813,3.60215236344893 +13547,"CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cccc(F)c1 +",[C][N][C][=Branch1][C][=O][C@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][/C][Ring1][P][=N][\C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.5549,0.867674708632,2.80211991549366 +154911,"C[NH+]1CCC(N(CC(=O)[O-])C(C)(C)C)CC1 +",[C][NH1+1][C][C][C][Branch2][Ring1][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C],-1.4861,0.678109191551,4.8865825412824 +215456,"Cc1ccccc1-c1nnn(C[C@H](O)COc2ccc(C#N)cc2)n1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch2][Ring1][Ring2][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][=Ring2][Ring1][C],1.9601,0.743541771138,2.72571584555754 +95248,"Cn1ccnc1COC(=O)[C@@]1(C)CCCO1 +",[C][N][C][=C][N][=C][Ring1][Branch1][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1],1.0324,0.729488166377,3.31914385396 +121676,"CCc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc1C +",[C][C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][S][C][=Ring2][Ring1][C][C],3.82782,0.662234664856,2.20287924796253 +78427,"COc1cc(C#N)cc(Cl)c1OC(=O)CCc1ccsc1 +",[C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1],3.81998,0.601041661137,2.3771833857516 +173177,"CC(C)[NH+]1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccccc2)CC1 +",[C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],0.8331,0.765016837081,3.44549524773935 +99547,"Cn1cc(C(=O)N2CCC(C[NH+]3CCCC3)CC2)c(C(C)(C)C)n1 +",[C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1],1.2485,0.915223685969,3.74594922190047 +92243,"CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)Cc1ccc2c(c1)CCO2 +",[C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1],0.0172,0.809763295564,2.72557315866697 +2559,"O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2 +",[O][=C][Branch2][Ring1][#Branch1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.9509,0.718911025512,3.47413743725532 +32013,"COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Cl)cc3n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][N][N][=C][C][=C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][Ring1][P][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],4.64322,0.524487544993,2.07288312158574 +77265,"O=C1CC[C@H]2C[NH+](Cc3cc(F)cc(Cl)c3)CC[C@H]2N1CCCO +",[O][=C][C][C][C@H1][C][NH1+1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C@H1][Ring1][#C][N][Ring2][Ring1][Ring1][C][C][C][O],1.2573,0.844665788317,4.53087197750294 +105201,"O=C(OCc1csc(Br)c1)c1cccc2c1OCCO2 +",[O][=C][Branch1][=N][O][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1],3.6388,0.768360719041,2.40056274499356 +15857,"C=Cc1cccc(C[NH+]2CC[C@@](O)(C3CC3)[C@H](C)C2)c1 +",[C][=C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][Ring1][O][=C][Ring2][Ring1][C],1.8954,0.864801234799,4.79685215701038 +137047,"CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC(=O)c1ccncc1)[C@@H]2Br +",[C][C][Branch1][C][C][C@][Branch1][C][C][C][C][C@@][Ring1][#Branch1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][Br],2.4324,0.623865231411,4.36111123632962 +171039,"CC[C@H](NC(=O)NC[C@H]1CN(CC(C)C)CCO1)c1ccncc1 +",[C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1],2.1887,0.804496622428,3.1365717358643 +116167,"CC(C)(C)OC(=O)N[C@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)[O-] +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][C][=C][Branch1][Ring2][N][=N+1][=N-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1],1.8141,0.508611316445,3.26551404218695 +4613,"Cc1nc(C)c(C[NH2+]C[C@H](C(C)C)N2CCOCC2)s1 +",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][NH2+1][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring1],1.18014,0.868031912166,3.93970155861849 +197447,"CC(C)c1ocnc1C[S@@](=O)[C@@H](C)c1ccc(F)c(F)c1 +",[C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][S@@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],4.0861,0.803809148513,3.91965442656223 +239050,"NC(=O)C[C@H](NS(=O)(=O)c1cccc2nsnc12)C1CCCCC1 +",[N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],1.7939,0.812201911129,3.10222705137996 +181043,"COC(=O)Nc1ccc(NC(=O)N2CCC[C@H]2c2ccc(C)c(C)c2)cc1 +",[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1],4.85074,0.778996685982,2.46393227162378 +15779,"COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][/C][=N][/N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2],1.89232,0.589945359169,1.97949355690307 +218704,"CC[C@@H]1CCCC[C@H]1[C@H](O)C(C)(C)N1CCOCC1 +",[C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],2.6745,0.848077743234,3.77228150045757 +35487,"C[C@H](CCCO)NC(=O)c1cc(C2CC2)on1 +",[C][C@H1][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2],1.4428,0.793980675202,2.88391040562407 +224676,"COc1ccc2c(c1)CN(C(=O)c1cccc3cc[nH]c13)CC2 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][C],3.375,0.773507368772,2.20024953187165 +119970,"CCOC(=O)N[C@@H]1CCCN(Cn2nc(C3CC3)sc2=S)C1 +",[C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][P][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][C][Ring1][Branch2][=S][C][Ring1][S],2.71949,0.829918212373,3.22676290453291 +57054,"CS(=O)(=O)CCC(=O)N1CCCc2cc(Cl)cc(F)c21 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N],2.193,0.860458641294,2.47795938513503 +9215,"C[C@H]1CC(C(=O)NCc2ccc(C(F)(F)F)cc2)C[C@H](C)O1 +",[C][C@H1][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1],3.5252,0.9050950075,2.92840586372167 +163158,"CCC[C@@H]1CN(C(=O)Nc2cc(OC)ccc2OC)C[C@H]1[NH+](C)C +",[C][C][C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][C@H1][Ring2][Ring1][C][NH1+1][Branch1][C][C][C],1.4807,0.835454171652,3.75769440143403 +195918,"COc1ccc(-c2n[nH]cc2C[NH+](C)[C@H](C)c2ccc3c(c2)OCCO3)c(F)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=N][NH1][C][=C][Ring1][Branch1][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][O],2.7715,0.666596289187,4.09623670516458 +85742,"Cc1cc(CN2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)on1 +",[C][C][C][=C][Branch2][Ring2][Branch2][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C][Ring2][Ring1][Ring2][O][N][=Ring2][Ring1][#Branch2],4.00492,0.812589937961,2.30991057722264 +136116,"O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NC1CCCCC1 +",[O][=C][Branch2][Ring1][=Branch2][C][C@@H1][C][S][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][C][C][C][Ring1][Branch2][N][C][C][C][C][C][C][Ring1][=Branch1],2.2178,0.863952878556,3.11254801036851 +20655,"CC[C@H](C[NH3+])C(=O)N[C@@H](C)c1c(C)noc1C +",[C][C][C@H1][Branch1][Ring1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],0.73674,0.809377953228,3.98123754991393 +150332,"NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S +",[N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][/C][=Branch1][=C][=C][/C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][S][C][Ring1][#C][=S],0.0843,0.416835286632,3.338604307096 +153878,"CC(C)[C@H](C)N(C(=O)c1ccc2c(c1)NC(=O)CCS2)C1CC1 +",[C][C][Branch1][C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][Ring1][=Branch2][C][C][C][Ring1][Ring1],3.77,0.885881764895,3.0970384482888 +32285,"Cc1ccc(Nc2[nH+]c3ccccc3c(=O)s2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][S][Ring1][O][C][=C][Ring2][Ring1][C],3.12762,0.766149085496,3.15166013233571 +33060,"COc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][N][C][=C][Ring2][Ring1][=Branch1][Cl],3.9709,0.792235472221,2.13852476558841 +12379,"COCCNC(=O)c1cccc([N-]S(=O)(=O)c2cccc3cccnc23)c1 +",[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],3.0051,0.624776433579,2.9206464413585 +219540,"CO[C@@H](C)c1nc(C)c(Br)c(N)n1 +",[C][O][C@@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][Br][C][Branch1][C][N][=N][Ring1][=Branch2],1.83712,0.870090789209,3.37468942726303 +111513,"Cn1c(CCNC(=O)Cc2ccc3c(c2)OCC3)nc2ccccc21 +",[C][N][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],2.4096,0.779060995675,2.2081983383895 +24294,"CC(=O)CC(=O)N[C@H](C)CCCO +",[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][O],0.2427,0.599579056034,2.67551159920873 +107601,"Cc1cc(C)c(NC(=O)CN(C)c2cncc(-n3ccnc3C)n2)c(C)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][N][=C][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2],2.97088,0.745848140413,2.65391180799187 +105060,"Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(C)cc(C)c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][O],4.66496,0.631249504208,1.84870576951473 +206119,"Cc1ccc([O-])c(CN2CCN(Cc3cnn(-c4ccccc4)c3)CC2)[nH+]1 +",[C][C][=C][C][=C][Branch1][C][O-1][C][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][Ring2][Ring1][C][=NH1+1][Ring2][Ring1][#Branch2],1.38622,0.694525477197,3.28804144382439 +245780,"COc1ccccc1[C@H](CC[NH2+][C@H]1C[C@@H](C)N(C)C[C@H]1C)c1ccco1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring1][C][C][NH2+1][C@H1][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C@H1][Ring1][Branch2][C][C][=C][C][=C][O][Ring1][Branch1],3.1023,0.817427800448,4.3985684143863 +249169,"CCc1ccc(CC(CO)(CO)c2ccccc2Cl)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Ring1],3.3675,0.842458650839,2.32105483294847 +117053,"COc1ccc(C(=O)NC[C@@H](O)c2c(F)cccc2F)nn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=N][Ring2][Ring1][Ring2],1.2268,0.87793352099,2.80006098043903 +220914,"CN(CCc1ccccn1)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCC(O)CC1 +",[C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],2.5153,0.694671417461,2.5070942078975 +13931,"CC(=O)Nc1cn(-c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cn1 +",[C][C][=Branch1][C][=O][N][C][=C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=N][Ring2][Ring1][#Branch1],2.8117,0.737496436475,2.24814608018122 +83438,"COc1ccc(-c2nn(C)c3sc(C(=O)NCCc4cccc(C)c4)cc23)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][Branch1][=Ring1][P][C][=C][Ring2][Ring1][O][O][C],4.59992,0.440414865622,2.32180999730869 +29896,"C[C@@H](C[C@H]1CCCCC[NH2+]1)Nc1ccccc1N(C)C +",[C][C@@H1][Branch1][O][C][C@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],2.4491,0.865202246246,4.05922943552959 +106816,"CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][=N],3.105,0.541466279242,2.35804576606458 +210193,"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2ccccc2)cc1Cl +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Cl],5.9097,0.567005791599,2.72539552941783 +74948,"N#Cc1ccc(Cl)cc1NC(=O)c1ccc(Br)s1 +",[N][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],4.28798,0.849339354683,2.13062496445345 +163401,"O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 +",[O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],1.9403,0.46991104318,2.94873078473071 +4897,"Cc1cc([C@H](O)Cc2ccc(Br)s2)c2ccccc2n1 +",[C][C][=C][C][Branch1][S][C@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],4.64332,0.714691873746,2.7387144128695 +129715,"NC(=O)Cn1nc(-n2cncn2)ccc1=O +",[N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][Ring1][O][=O],-1.6907,0.703828932529,2.56373309073295 +163285,"Cc1c(CS(=O)(=O)[C@H](C)c2ccccc2)cccc1[N+](=O)[O-] +",[C][C][=C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],3.57922,0.607846188682,2.70516950502919 +63970,"CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)C[NH3+] +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][NH3+1],-0.256,0.756144633769,3.30747234306512 +82880,"CC[C@](C)(C[NH3+])[C@H](O)CCc1ccccc1 +",[C][C][C@][Branch1][C][C][Branch1][Ring1][C][NH3+1][C@H1][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6383,0.761392665534,3.5822978350301 +20494,"NC(=O)c1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][=C][Ring2][Ring1][Ring2],3.2528,0.63704593849,1.88798766379269 +226277,"O=c1c2ccccc2ncn1CC(O)Cn1cnc2ccccc2c1=O +",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][Branch1][C][O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],1.1675,0.605300432591,2.2157710279252 +225682,"COc1ccc2nc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)OC(C)C)sc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][S][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],3.7774,0.617587730003,3.17378410348014 +104497,"C[C@]1(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)Sc2ccccc2NC1=O +",[C][C@][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][#Branch2][=O],4.0264,0.611471064586,2.99539350019741 +185276,"COc1ccccc1CN(CCO)C(=O)N[C@H](C)c1ccc(C)cc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.26872,0.798234994248,2.41567013127182 +38254,"C[C@@]([NH3+])(Cc1cccc(O)c1)c1cccc(Cl)c1 +",[C][C@@][Branch1][C][NH3+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.7454,0.873355322501,3.1079834199882 +154362,"Cc1cccc(OCCCC(=O)Nc2ccc([N+](=O)[O-])cc2C)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1],4.00934,0.456048204994,1.8526509440589 +80022,"C[C@H]1CCC[C@@H](NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1 +",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][Ring2][Ring1][Branch2],3.1869,0.849798166938,2.82752105040387 +197678,"CCc1nc2n(n1)CCC[C@@H]2Nc1ccc(Br)cn1 +",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1],2.945,0.935203802917,3.26264460185646 +35744,"CNC(=O)c1ccccc1NS(=O)(=O)c1cccc2ccccc12 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.0002,0.7585626289,1.81930067729319 +59904,"CCc1ccccc1NC(=O)C(=O)N(C)Cc1csc(Br)c1 +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1],3.6701,0.799871874368,2.36483710245788 +86882,"O=C(Cc1c[nH]c2ccccc12)NCCN1C(=O)CNC1=O +",[O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O],0.3784,0.712028301271,2.28164863191203 +87127,"CCn1cc(C[NH+]2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)c2ccccc21 +",[C][C][N][C][=C][Branch2][Ring1][N][C][NH1+1][C][C][C][C@@][Branch1][Ring1][C][O][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],3.2004,0.664664164028,3.99910193153946 +31815,"COc1cc(CC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)ccc1C +",[C][O][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][C],2.09452,0.943100180266,3.59580927745963 +224769,"CC(C)c1nc(NC(=O)NCCc2cn3c([nH+]2)CCCC3)n(C)n1 +",[C][C][Branch1][C][C][C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=Branch1][Ring2][=NH1+1][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Branch1],1.2546,0.873376929642,3.80907646914839 +33756,"CC(C)C[NH+](C)[C@H](C)C(=O)Nc1ccc(F)cc1N +",[C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N],0.9056,0.705599848878,3.96463375775174 +118063,"O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1 +",[O][=C][Branch2][Ring2][Ring1][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.7051,0.671036143191,3.07056348962633 +210304,"Cc1ccc(Cl)c(O[C@@H](C)C(=O)NC[C@@H]2CCOC2)c1 +",[C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1],2.56842,0.906468718546,2.84161527994833 +241986,"COc1cccc(F)c1[C@H](C)NC(=O)N(CCO)Cc1ccccc1 +",[C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0994,0.799590843046,2.56117144995314 +160197,"O=C(NCc1cccc(Cn2ccnc2)c1)N[C@@H]1CCCC[C@H]1CO +",[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O],2.2817,0.754864801079,3.04514620846498 +140000,"CC(C)CCC(=O)NCc1nc2ccccc2s1 +",[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],3.3487,0.880831291853,1.97497741694214 +59591,"C[C@@H]1CCC[C@H]([NH+]2CCC(=O)C2)C1 +",[C][C@@H1][C][C][C][C@H1][Branch1][O][NH1+1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][Ring1][N],0.4228,0.636787359038,5.31267167147332 +169062,"COc1ccc2[nH]cc([C@H](C)[NH2+][C@H](c3cccc(C)c3)c3ccccn3)c2c1 +",[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][N][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],4.29392,0.508496168503,3.65674637598391 +53927,"O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)OCc1nc2ccccc2s1 +",[O][=C][Branch2][Ring1][#Branch1][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.9955,0.485953659674,2.34370051805104 +39426,"CC(C)NC(=O)c1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],3.8643,0.811961524343,1.7222244803238 +68226,"CCC(CC)(CNC(=O)N1CCc2ccc(F)cc2[C@H]1C)S(C)(=O)=O +",[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][S][Branch1][C][C][=Branch1][C][=O][=O],3.0578,0.856123174559,3.45209162052884 +186251,"CCC(=O)N1CCc2cc(C(=O)N[C@H](C#N)c3ccccc3C)ccc21 +",[C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1],3.2888,0.906438694895,2.76479409884456 +97855,"COc1ccc(Cc2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][=N][N][=C][S][C][Branch1][S][C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][NH1][N][=Ring1][=Branch2][=N][N][Ring1][P][Ring1][=C][C][=C][Ring2][Ring1][Branch2],3.3738,0.553368363823,2.66093410484828 +139732,"Cc1ccc(F)cc1C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C +",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][C][C],4.13752,0.728292099112,2.54941440533418 +179936,"CC[C@H](O)[C@H](CC)c1ccc(F)cc1 +",[C][C][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.0902,0.774483591166,2.82112135133637 +243631,"CCCCCc1ccc(OS(=O)(=O)c2cn(C)cn2)cc1 +",[C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],2.9205,0.577588419633,2.36591637141001 +90632,"CN1Cc2ccccc2C[C@H]1C(=O)N1CCCOCC1 +",[C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][#Branch1],1.292,0.782315584525,2.70019446312777 +31691,"C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@H](Oc2ccc(F)c(F)c2)c2ccccc2)C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][Branch1][S][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],2.2667,0.815212694112,3.87570578788727 +126885,"O=C(NCCCn1cc[nH+]c1)N1C[C@@H]2CCCC[C@@]21c1ccccc1 +",[O][=C][Branch1][N][N][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][N][C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8032,0.831593269565,4.30072681963464 +22560,"O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1 +",[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9549,0.59625928723,1.75598942332348 +222999,"COC[C@H](C)NC(=O)c1cn(C)nc1-c1ccc(F)cc1F +",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.13,0.923755286342,2.70697873579842 +26257,"Cc1cc(CC(=O)N[C@@H](CO)c2cc(F)c(F)c(F)c2)no1 +",[C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][=N][O][Ring2][Ring1][Branch1],1.79262,0.831096997116,2.92984873579842 +217421,"CC(C)C(=O)N1CCC[C@@H](C(=O)N2CCNC(=O)C2)C1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][#C],-0.1606,0.78888873496,2.78057550966744 +27282,"O=C(C[C@@H](O)c1cccc(F)c1)N1CCCC[C@@H]1C1OCCO1 +",[O][=C][Branch1][P][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1],2.0032,0.925347576113,3.20296710468358 +66858,"CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)N2CCOCC2)CC1 +",[C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][S][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C],2.8537,0.709627380002,2.62108036142733 +226918,"CCNC(=O)NNC(=O)CSc1cccc2cccc(Cl)c12 +",[C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][O][Ring1][#Branch1],2.9356,0.587819381788,2.21756008175251 +227322,"C[C@@H]1[NH2+]CC[C@H]1C(=O)N[C@@H]1CCCc2c1cnn2CCO +",[C][C@@H1][NH2+1][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][O],-0.6592,0.71870825313,4.51134899304012 +193301,"O=C(c1ccc(C(F)(F)F)cc1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F +",[O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F],4.5011,0.449783475163,2.37389900136543 +204616,"O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)Nc1ccncc1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1][N][C][=C][C][=N][C][=C][Ring1][=Branch1],1.6846,0.792132211485,3.97145104349073 +27922,"COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](C)C(=O)c1ccc(C)cc1 +",[C][O][C][=Branch1][C][=O][C@H1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][Ring1][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],4.06832,0.304442009213,3.43647368371832 +229713,"CCCNC(=O)c1ccc(N[C@@H]2CCC(=O)N(C)C2)nc1 +",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][N][=C][Ring1][#C],1.2541,0.865824844492,2.72121266266835 +22942,"CC(C)[C@H]([NH3+])C(=O)N1CCCC[C@@H]1C[NH+](C)C1CC1 +",[C][C][Branch1][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C][C][Ring1][Ring1],-0.6889,0.711852125058,5.08157001748993 +211529,"CC(C)[C@@H](NCC(=O)Nc1ccc(Cl)cc1)c1cccnc1 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],3.6604,0.831728241503,2.40413387227485 +149087,"O=C(Nc1ccc(F)cc1I)OCCO +",[O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][I][O][C][C][O],1.9711,0.840222936884,2.19889784675889 +83732,"OCC[C@@H]1CCC[NH+](Cc2ccc(N3CCOCC3)c(F)c2)C1 +",[O][C][C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][C][Ring2][Ring1][Ring2],0.8396,0.856518267387,4.13419193507706 +183600,"C[C@H](Oc1cccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1)C(=O)[O-] +",[C][C@H1][Branch2][Ring2][#Branch2][O][C][=C][C][=C][C][Branch2][Ring1][=N][/C][=C][/S][C][=Branch1][C][=S][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],3.9164,0.488388520767,3.10722629989771 +217880,"CC(=O)Nc1nc(CSc2nc3ccccc3[nH]2)cs1 +",[C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][S][Ring1][S],3.2701,0.713670279623,2.21736858053733 +199379,"CCOC[C@H]1CCCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C1 +",[C][C][O][C][C@H1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C][C][Ring2][Ring1][=Branch1],4.84552,0.692665742074,2.86875215996152 +208527,"O=C(Nc1ccc(F)cc1OCC(F)F)c1cccnc1N1CCCC1 +",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][F][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],3.7171,0.823915147694,2.27317855391273 +200600,"CCC(CC)(NC(=O)Cc1c(F)cccc1F)/C(N)=N/O +",[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][/C][Branch1][C][N][=N][/O],1.9287,0.326358392326,2.72667191713547 +221445,"CCOc1ccc2c(C(=O)NCC3CC3)cc(=O)oc2c1 +",[C][C][O][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=C][Ring2][Ring1][C],2.3315,0.858004611213,2.06596643659905 +107885,"C[C@H](Oc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1OC(F)F +",[C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][Branch1][C][F][F],3.6022,0.591912196426,2.44337370508931 +50650,"COC(=O)COc1cccc(NC(=O)[C@H]2CCO[C@H]2C)c1 +",[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][Ring1][#C],1.6019,0.842085848436,2.95750512305574 +245229,"C=CCCC[C@H]([NH2+]C)[C@@H]1CN2CCC[C@@H]2CO1 +",[C][=C][C][C][C][C@H1][Branch1][Ring1][NH2+1][C][C@@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2],0.7677,0.556898766598,4.72229658553171 +81126,"O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1 +",[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][NH1][C][=Branch1][C][=S][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2],1.12959,0.573627337666,3.11764374358688 +158909,"COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])C(C)C +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][Branch1][C][C][C],-0.0432,0.662990624326,3.58329493810714 +221151,"CC(C)NC(=O)Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],2.8376,0.77857477257,2.06740694778764 +165705,"Cc1cccc(-c2nnc([C@@H](C)N3CCn4c(C)nnc4C3)o2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][Ring1][P][=C][Ring2][Ring1][#Branch1],2.52174,0.735842493266,3.05814791504316 +106504,"Cc1cc(C)c(CCNC(=O)CSCC(N)=O)c(C)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][S][C][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1],1.48906,0.8078354296,2.20139271846836 +180837,"CCn1c(N2CC[NH+](C)CC2)c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O +",[C][C][N][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch2][Ring1][#Branch1][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=O][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][=C][=O],1.9169,0.520966689409,3.66445459054862 +162781,"O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 +",[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1],3.5304,0.622861812856,2.31351137802347 +5234,"C[NH2+][C@@H](c1ccnn1C)C1(N(C)C)CCC(C)CC1 +",[C][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch2],1.1649,0.898221394241,4.3472262747989 +187736,"CCc1ccc(C[C@@]2(c3ccc(Br)cc3)NC(N)=NC2=O)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C@@][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1],2.894,0.860381797304,3.07135692673343 +108139,"CC[NH+](CC(=O)NCc1ccc2c(c1)OCO2)[C@H](C)c1cccc(O)c1 +",[C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],1.4031,0.707872094968,3.78029821221479 +200172,"Cc1ccc(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1O +",[C][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][O],4.06822,0.697686918887,2.14874376055367 +187607,"C=C(C)[C@H]([NH2+]CCC)[C@@]1(C)CCCO1 +",[C][=C][Branch1][C][C][C@H1][Branch1][Branch1][NH2+1][C][C][C][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1],1.4736,0.671768715416,5.15872378048617 +196985,"c1cnc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)nc1 +",[C][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C][N][=C][Ring2][Ring1][Branch1],2.7369,0.779336496555,2.65136647157131 +106399,"COc1cccc(NC(=O)CCn2cnc3c(cnn3C)c2=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1],1.1674,0.76886604582,2.12466334697644 +66177,"CC(=O)c1cc(C(=O)N2c3ccccc3C[C@@H]2C)n(C)c1 +",[C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C][N][Branch1][C][C][C][=Ring2][Ring1][C],2.8191,0.789557055441,2.76875332265126 +82032,"CCC[C@@H]1[C@H]2C[C@@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N +",[C][C][C][C@@H1][C@H1][C][C@@H1][Branch1][C][C][C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][Ring1][=C][Branch1][Ring1][C][#N][C][#N],3.15874,0.827831769215,4.36557850721016 +38143,"Cc1cnc(CN2C[C@]3(CCC[NH+](Cc4cc(C#N)n(C)c4)C3)CCC2=O)cn1 +",[C][C][=C][N][=C][Branch2][Ring2][#Branch1][C][N][C][C@][Branch2][Ring1][=Branch2][C][C][C][NH1+1][Branch1][S][C][C][C][=C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][=Ring1][Branch2][C][Ring1][#C][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][N],0.9829,0.852005177663,5.17677870101443 +243858,"CSC[C@@H](C)NC(=O)Nc1cc([N+](=O)[O-])ccc1C +",[C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C],2.77622,0.638781539639,2.67716830403664 +141029,"CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(Cl)c2)[C@@H]2CS(=O)(=O)C[C@H]21 +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring1],3.10472,0.593657981278,3.34598080035696 +171227,"Cc1ccc(NC(=O)N[C@H]2[C@@H]3CCO[C@@H]3C23CCC3)cc1S(C)(=O)=O +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][Ring2][S][Branch1][C][C][=Branch1][C][=O][=O],2.47762,0.862185220833,4.18782131849994 +51492,"Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)n2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][S][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][P][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][=C][N][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],4.43532,0.540691737786,2.71773404408453 +9947,"COc1cc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O +",[C][O][C][=C][C][Branch2][Ring1][O][C@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1][O],3.3009,0.843625434765,3.09045847845967 +121135,"CCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2C[NH+](Cc2ccccn2)C3)c1 +",[C][C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][Branch2],1.7998,0.884020799344,4.74553173776765 +244190,"CN[C@@H](Cc1[nH+]cc(C)c(OC)c1C)[C@H]1CN(C)CCO1 +",[C][N][C@@H1][Branch2][Ring1][C][C][C][=NH1+1][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],0.58724,0.87959222752,4.59107411105197 +245918,"CN(C)C(=O)Nc1cccc(CNC(=O)N(CC2CCCCC2)C2CC2)c1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1],4.0344,0.763024186523,2.30668041527932 +223047,"CC(C)Oc1ccccc1NC(=O)C(=O)N[C@@H]1CCCc2ccc(F)cc21 +",[C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O],3.7452,0.782504708737,2.65203773721082 +136763,"O=C(CCn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccccc1F +",[O][=C][Branch2][Ring1][O][C][C][N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Ring1][#C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.2929,0.527433082302,2.10680070705583 +126880,"Clc1cccc(CSc2nnc(C3CC3)s2)c1 +",[Cl][C][=C][C][=C][C][Branch1][P][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=C][Ring1][S],4.3612,0.746512410077,2.20420284557682 +214222,"C[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 +",[C][C@H1][C][C][C][C][N][Ring1][=Branch1][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][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P],4.558,0.779447137953,3.85505244015279 +28126,"COC(=O)c1ccc2c(=O)n(CCCN3CC[NH+](C)CC3)c([S-])nc2c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][S-1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],-0.6907,0.441824047079,3.72401410484828 +212885,"C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)c1 +",[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1],3.1991,0.598916698095,3.02671879470507 +203644,"C[C@@H](NC(=O)CCc1cnn(-c2ccccc2)c1)c1ccncc1 +",[C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1],3.0773,0.749938878402,2.51934906172256 +81931,"Cc1nnc2n1C[C@@H](CNc1nc3ccccc3o1)CC2 +",[C][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][P],2.40222,0.799270723396,3.1010109593416 +52798,"CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cn3cc(Cl)ccc3n1)C2 +",[C][N][Branch1][C][C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][Branch1],1.3355,0.741210292782,3.03052095416334 +212847,"CCOC(=O)C(=O)CSc1nc(N)c(C#N)cc1C#N +",[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][#N],0.63146,0.483145613083,2.75482348769913 +249359,"C[C@H](C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1)n1cccn1 +",[C][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][#C][N][C][=C][C][=N][Ring1][Branch1],3.6847,0.77048523792,2.65377116694848 +73306,"CC[C@@H](C(=O)N(C)Cc1nccn1Cc1ccccc1)N1CCCC1=O +",[C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O],2.2908,0.767841773123,2.90669659364705 +134976,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2cc(F)c(Br)cc2F)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][C][Ring2][Ring1][Ring2],0.8476,0.537003122942,4.0534461256626 +71663,"CC(C)(C)OC(=O)N1CC(=O)O[C@@H](Cc2ccccc2)[C@H]1Cc1ccccc1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.0029,0.724770315109,3.13913337154811 +179855,"C[C@@H]1C[NH2+]CCN1CCC(C)(C)O +",[C][C@@H1][C][NH2+1][C][C][N][Ring1][=Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O],-0.5851,0.645816571326,4.66938370004906 +143622,"C[C@H]1COCCN1C(=O)CCCc1cc(F)ccc1F +",[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],2.5348,0.848134638262,2.66460183334376 +198679,"C[C@@H]1CC[C@@]2(CC(=O)NC(=O)[C@@H]2c2ccc(Cl)cc2)C1 +",[C][C@@H1][C][C][C@@][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1],3.2765,0.793709452151,3.94996401913852 +119029,"CCOC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2C)c1 +",[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P],3.95482,0.866341905955,1.71796212874306 +88894,"CC[C@H](C)N(C)C(=O)c1sc2cccc(F)c2c1N +",[C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N],3.4931,0.914209103837,2.92439273842578 +114028,"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)Nc1cccc(OCc2cscn2)c1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][=N],3.87934,0.639941574084,3.02158786183832 +205495,"C[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H]1CCS(=O)(=O)C1 +",[C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.2847,0.797773254988,2.86638074104721 +111247,"NC(=O)c1sc2ncccc2c1[C@@H]1CCN(Cc2ccc3ccccc3n2)C1 +",[N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C@@H1][C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][S],3.9329,0.55548565169,2.98469316717677 +239059,"Cc1ccsc1[C@@H]1C[C@@H]1C(=O)NCc1cccc(OCC(F)F)n1 +",[C][C][C][=C][S][C][=Ring1][Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O],3.51532,0.810530080392,3.48314707523082 +195407,"C[C@@H](OCc1ccccc1)C(=O)NC[C@@H]1Cc2ccccc2O1 +",[C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],2.7116,0.887949571736,2.71651524162126 +77592,"C[NH+](C)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@H1][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2],1.1884,0.807345788339,4.04781006008883 +28929,"Cc1nnc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc12 +",[C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1],4.54752,0.511506762293,2.48351896314787 +138674,"Cc1ccc(-n2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)n2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][Ring2][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2],3.21606,0.760194236485,2.31302865914072 +202392,"CC[C@@](C)(NC(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1)c1nccs1 +",[C][C][C@@][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][Ring1][O][C][=N][C][=C][S][Ring1][Branch1],-0.1225,0.750422935927,4.46631425753073 +177804,"Cn1c(C(=O)N2CCC[C@@H](C(=O)[O-])C2)cc2sccc21 +",[C][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=C][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][Ring1],0.8419,0.836386901541,3.25532573444266 +68220,"COc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1CCCC1(C)C +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C],2.4677,0.842424384813,2.79852950502919 +102690,"COCCN1CCN(C(=O)NCC(C)(C)[NH+](C)C)CC1=O +",[C][O][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][NH1+1][Branch1][C][C][C][C][C][Ring1][S][=O],-1.5903,0.658955897381,3.38405515889371 +192585,"Cn1nccc1C(=O)N1CCCC[C@@H]1c1cc[nH]n1 +",[C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1],1.5106,0.897093044075,3.40529523122709 +142114,"O=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc(COc4ccc(F)cc4)no3)CC2)cc1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][=N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][=C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],1.601,0.467196008406,3.23461514679655 +16544,"CN(c1ccccc1)c1ccccc1NC(=O)N1CCOC[C@H]1C[C@H](O)c1ccccc1 +",[C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.8109,0.562071183209,3.14067504297552 +8248,"O=C(NNC(=O)c1cnc([C@H]2CCCO2)s1)c1ccc(F)cc1 +",[O][=C][Branch2][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.2085,0.845309770689,2.82555193480228 +143846,"Cc1cccn2c(C[NH+](C[C@H]3CCCO3)C3CCCC3)cnc12 +",[C][C][=C][C][=C][N][C][Branch2][Ring1][Ring2][C][NH1+1][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C],2.14922,0.919863749144,4.34452689489337 +200421,"O=C1CCCN1CCCN1C[C@@H](C(=O)N2CCC(c3ccncc3)CC2)CCC1=O +",[O][=C][C][C][C][N][Ring1][Branch1][C][C][C][N][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring2][=O],2.0387,0.720108963731,2.98994262089893 +112317,"O=C(NC1CCCCC1)c1cccnc1Nc1cccc(Br)c1 +",[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],4.6502,0.782916646863,1.99406170179129 +46858,"CC(=O)c1ccccc1NC(=O)C[NH+](C)[C@H](C)Cc1cccs1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1],2.0351,0.766599861512,3.70873314489337 +89702,"O=C([C@@H]1COCCO1)N1CCC[C@H]1[C@@H]1CCC[C@@H]1O +",[O][=C][Branch1][=Branch2][C@@H1][C][O][C][C][O][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O],0.5538,0.810731269612,3.76066055791984 +47015,"COc1ccc(C(=O)c2ccc(OC(C)=O)cc2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][O][C],2.8601,0.478920697934,1.69643558921702 +227671,"COc1cc(C2(C(=O)N3CC[C@H]4CC[C@@H](C3)[NH+]4C)CC2)ccc1C +",[C][O][C][=C][C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][=Branch1][C][C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][C],1.31322,0.91749495827,5.07337882320177 +136452,"COC(=O)c1sccc1CN1CCN(c2cccc(F)c2C#N)CC1 +",[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][N][C][C][N][Branch1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][C][C][Ring1][#C],2.86768,0.779967794845,2.36745058612247 +89392,"O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1cccc(-c2nccs2)c1 +",[O][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O],3.7123,0.688241272608,2.28036393652156 +176595,"CC(C)(C)[C@@H]1OCC[C@@H]1CNC(=O)NC[C@@H]1CCC[C@H](O)C1 +",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1],2.2879,0.747051145998,3.87711789030271 +111021,"CCc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)[C@H]3COc4ccccc4O3)nc12 +",[C][C][C][=C][C][=C][C][S][C][Branch2][Ring1][=C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][C][Ring2][Ring1][N][=Ring2][Ring1][Branch2],4.2107,0.589652968452,3.29370748332905 +123170,"Ic1ccc(OC[C@H]2CCC[NH2+]C2)cc1 +",[I][C][=C][C][=C][Branch1][O][O][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][=C][Ring1][=C],1.6434,0.849848473107,3.84568793797502 +14796,"C[S@@](=O)c1ccc(CN2CCc3cc(Cl)cc(Cl)c3C2)cc1 +",[C][S@@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][N][C][=C][Ring2][Ring1][Ring1],4.2891,0.786001904069,2.85263759435922 +148715,"CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O],1.962,0.91288323829,4.13796923721706 +104697,"COCCn1c(C)cc(C[NH+](C)Cc2ccoc2C)c1C +",[C][O][C][C][N][C][Branch1][C][C][=C][C][Branch1][#C][C][NH1+1][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][S][C],1.86766,0.849720697024,4.01035703617911 +195051,"CC(=O)Nc1ccc(Cl)c(C(=O)N(C)[C@@H](C)c2ccon2)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=C][O][N][=Ring1][Branch1][=C][Ring2][Ring1][C],3.1196,0.926148020253,2.83538796656765 +35582,"C#CCOC(=O)Cn1cc(C2CC2)nn1 +",[C][#C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][Branch2],0.3319,0.536751628766,2.886545206716 +157002,"Cc1cccc(NC2CCN(C(=O)[C@@H]3CSC(=O)N3)CC2)[nH+]1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C][=NH1+1][Ring2][Ring1][Branch1],1.03702,0.884011028525,4.02883521931491 +114774,"C[C@H](c1ccc(-n2cncn2)cc1)[NH+](C)CC(=O)N(C)Cc1ccsc1 +",[C][C@H1][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1],1.5631,0.693040577403,3.96964997936656 +109068,"CC[C@@H](COC)NC(=O)NC[C@H]1CCC[NH+]1CC +",[C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C],-0.2222,0.610844148971,4.80191910629217 +61963,"CCc1ccccc1OCC(=O)NCC(N)=O +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],0.2293,0.759595781158,1.79444465058033 +38947,"Cc1cccc(C)c1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=N],2.71234,0.802369575755,1.98520240387319 +104366,"COc1ccc(NC(=O)[C@H]2C[C@H]2C)cc1N1CCCCC1=O +",[C][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][=C][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1][=O],2.8066,0.924161592067,2.75014597721474 +166837,"C[NH+](CCn1cc(Br)cn1)C1CCS(=O)CC1 +",[C][NH1+1][Branch1][=N][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1],0.0714,0.875930371493,4.79933215275991 +31649,"O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)NCc1ccco1 +",[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],3.1158,0.719825909758,2.82787801626355 +194800,"CC[C@@H]1CN(C(=O)[C@@H](C[NH3+])CC(C)C)CCO1 +",[C][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][NH3+1][C][C][Branch1][C][C][C][C][C][O][Ring1][#C],0.528,0.780594515355,3.81403213185373 +1826,"CC(C)(C)CS(=O)(=O)N1Cc2nc[nH]c2C[C@H]1C(=O)[O-] +",[C][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][NH1][C][=Ring1][Branch1][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][O-1],-0.7378,0.826704663671,4.0533814207375 +135060,"C[C@H](c1ccncc1)[NH+](C)CC(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1 +",[C][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],2.8441,0.781685681894,3.97111312265776 +114926,"C[C@]1(CNC(=O)N2CCOC[C@H]2C(=O)[O-])CCCO1 +",[C][C@][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][O][Ring2][Ring1][C],-1.2842,0.728395977463,4.05010449795494 +240079,"CCC[NH+]1CCCC[C@@H]1C(=O)N[C@@H](C)c1cccc(C#N)c1 +",[C][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],1.58288,0.875058114487,4.39145133525376 +171935,"Cc1cc(OCc2ncccc2C)ccc1[N+](=O)[O-] +",[C][C][=C][C][Branch1][N][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],3.18564,0.614558927971,2.0616681017248 +152283,"CCN(C(=O)[C@H](C)N1CC[NH2+]CC1)C1CC1 +",[C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1],-0.7352,0.716815894087,4.13335853927468 +43421,"O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1 +",[O][=C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][S][Ring1][Branch1],5.434,0.449458210488,2.02537716491583 +196169,"CC(C)CCNc1cc(C(=O)N(C)C)ccc1Cl +",[C][C][Branch1][C][C][C][C][N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][O][Cl],3.4998,0.86653958586,1.94260388753038 +215133,"O=S(=O)(Cc1c(F)cccc1Cl)N1CCc2[nH]cnc2C1 +",[O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2],2.0903,0.941236420348,2.7763351458559 +194917,"COc1ccc2c(CC(=O)Oc3ccccc3C(F)(F)F)coc2c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],4.6083,0.48679509443,2.24072398342939 +186702,"CC(C)n1cnnc1S(=O)(=O)CCC(=O)Nc1ccc(F)cc1 +",[C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.8006,0.871304588156,2.43625625649032 +132448,"CCc1ccc([C@@H](Cc2cccc3ccccc23)[NH2+]C)o1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH2+1][C][O][Ring2][Ring1][Ring1],3.4722,0.745100066979,3.34338956650916 +234124,"O=C(NCCC1=CCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12 +",[O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][S],3.7131,0.627889956778,2.51207160861667 +185066,"COC(=O)[C@]1([NH2+]C2CC2)CCC[C@@H](OCC(F)(F)F)C1 +",[C][O][C][=Branch1][C][=O][C@][Branch1][#Branch1][NH2+1][C][C][C][Ring1][Ring1][C][C][C][C@@H1][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S],1.1455,0.784135793972,4.5570221480802 +144499,"Cc1csc(C[NH+]2CCCC[C@H]2[C@@H]2CCCC2=O)n1 +",[C][C][=C][S][C][Branch2][Ring1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][C][C][Ring1][Branch1][=O][=N][Ring2][Ring1][C],1.75812,0.921473108955,4.79408081962897 +218893,"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)N1CCc2ccccc21 +",[C][C@@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],0.6294,0.767447367056,3.59894797225602 +184883,"CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ncn(C)n1 +",[C][C][Branch1][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1],1.5818,0.788264446806,2.7564653438853 +145151,"O=C(c1ccc2[nH]cnc2c1)N1CCn2c1nc1ccccc12 +",[O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.573,0.586129039223,2.49532122093763 +106794,"CN1CCO[C@@H](CNS(=O)(=O)N2CCC(C(=O)[O-])CC2)C1 +",[C][N][C][C][O][C@@H1][Branch2][Ring1][=Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][C][Ring2][Ring1][Ring2],-2.3867,0.642143273162,3.46235968869901 +156943,"Cc1c(C[S@](C)=O)cccc1NC(=O)c1ccc(F)cc1O +",[C][C][=C][Branch1][#Branch1][C][S@][Branch1][C][C][=O][C][=C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O],2.97052,0.900775778569,2.74998258195227 +227475,"O=C(NCc1cc[nH+]c(N2CCCCC2)c1)NC[C@@H]1CCS(=O)(=O)C1 +",[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=NH1+1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][N][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.7249,0.81596096396,3.77539469171139 +78438,"COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc4ccccc4s3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O],3.3443,0.65694478067,2.47906474869638 +228727,"C[C@@H]1CC(C(=O)NCc2ccccc2Cn2cccn2)C[C@@H](C)O1 +",[C][C@@H1][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1],2.7512,0.913605914523,3.11410838744801 +62382,"O=C(Nc1cccc(-c2cn3ccsc3n2)c1)[C@H]1COc2ccccc2O1 +",[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][Ring1][=C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],3.8413,0.570625147873,2.84002960968046 +156236,"CN(C)C(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc23)CC1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch2][Ring1][=Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],-1.099,0.727921661021,4.20509602192148 +175245,"CCc1nc2sc([C@@H](c3ccccc3Cl)[NH+]3CCCCC3)c([O-])n2n1 +",[C][C][C][N][=C][S][C][Branch2][Ring1][Branch1][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][O-1][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1],2.2384,0.761144335014,4.45782353786523 +247578,"CCc1ccc(C(C)(C)CNC(=O)c2cn(CC(N)=O)nn2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],1.0334,0.802588606812,2.38957685993407 +204371,"CC(C)C[C@H](CNC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C)C(=O)[O-] +",[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][O-1],1.5225,0.787082424795,3.85424631874358 +227504,"Cc1cccn2c(=O)c(C(=O)NC[C@@H](C)CN3CCOCC3)cnc12 +",[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2],0.70102,0.879227439955,2.83565788239394 +114185,"CC(C)(C)[C@H](O)CCNC(=O)Cc1ccc(-c2ccccc2)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],3.8094,0.822339699638,2.36823644896219 +248208,"Cc1cccnc1C[NH+]1CCCC[C@@H]1CCOC(C)C +",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][O][C][Branch1][C][C][C],2.14252,0.865259731208,4.42886830192636 +77545,"Cc1nn(-c2ccc(C(=O)[O-])cc2)c(=O)c2ccccc12 +",[C][C][=N][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1],1.05762,0.712101823962,2.27749342486502 +2685,"CCCn1/c(=N/C(C)=O)sc2cc3c(cc21)OCO3 +",[C][C][C][N][/C][=Branch1][#Branch1][=N][/C][Branch1][C][C][=O][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=N][O][C][O][Ring1][#Branch1],2.2887,0.848111787756,2.547228430704 +143858,"Cc1noc(C)c1[C@@H](C)NC(=O)NCCCC[NH+]1C[C@@H](C)C[C@H](C)C1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2],1.99264,0.66147336383,4.64060520410232 +150221,"CCOC(=O)C1(C)CCN(C(=O)N[C@H](C)c2ccco2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][P],2.7154,0.864028222896,2.91957371688291 +221949,"C[S@](=O)c1ccc(NC(=O)NCc2ccnc(OC(C)(C)C)c2)cc1F +",[C][S@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1][F],3.4571,0.815922346653,3.06513277706774 +236777,"CC[NH2+][C@H](C)c1ccc(OC(C)C)c(OC)c1 +",[C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][N],2.1267,0.826764883999,3.42939206078667 +212011,"C[C@@H]1OCC[C@H]1[C@H](Cl)c1ccc2c(c1)CCC(=O)N2 +",[C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C@H1][Branch1][C][Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2],3.2762,0.829811232625,3.80314739305554 +14186,"Cc1ccc(C(=O)c2ccccc2C(=O)NCC(=O)NC(C)(C)C)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2][C],3.17894,0.786751906103,2.00493860672738 +78869,"O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccccc1F +",[O][=C][Branch2][Ring2][Ring1][C][S][C][=N][N][=C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][Ring1][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.1546,0.439516274589,3.02501600529099 +221805,"CS(=O)(=O)c1ncc(C[NH+]2CCC(Oc3ccccc3F)CC2)n1C[C@H]1CCCO1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][N][Ring2][Ring1][Ring2][C][C@H1][C][C][C][O][Ring1][Branch1],1.231,0.712411298032,4.02183667431945 +37762,"CC[C@@H]1CC[C@@H](O)[C@H](CCc2ccc(OC)cc2)C1 +",[C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][#C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][P],3.815,0.847048303888,2.95765252126067 +173891,"Cc1ccccc1/C=C1/Oc2c(ccc(O)c2C[NH+]2CCC[C@H](C)C2)C1=O +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/O][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][NH1+1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C][=O],3.13162,0.81205564352,4.22030823860271 +83153,"O=C(COc1ccccc1F)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12 +",[O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],4.9808,0.439975248487,2.08627829305789 +109218,"Cc1ocnc1CNC(=O)N[C@H](C)c1cn(-c2ccccc2)nn1 +",[C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O],2.12412,0.751058354424,3.21200677791941 +125750,"CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2F)cc1C +",[C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=Ring1][S][C],3.76372,0.845217916389,2.1387372033406 +220675,"CCc1cc(OC)n2c(nc3ccccc32)c1C#N +",[C][C][C][C][=C][Branch1][Ring1][O][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring1][#C][C][#N],2.93018,0.697005782038,2.53759766147323 +4978,"CCc1nnc2n1CCN(C(=O)COCCc1ccccc1)C2 +",[C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],1.442,0.764833549416,2.3144389692999 +233331,"C[C@@H](CC1CCCCC1)C(=O)NCC(=O)N1CCCC1 +",[C][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],2.3315,0.841062577113,2.59794761125007 +239747,"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)N[C@@H](CO)c1ccccc1 +",[C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.62242,0.573662364997,2.87799649678942 +160328,"C[C@@H](Cc1cccs1)N(C)C(=[NH2+])NC(C)(C)C +",[C][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][C][Branch1][C][C][Branch1][C][C][C],1.1141,0.634810578115,3.64439426814453 +241034,"Fc1ccc(-n2ncc3c2ncn2nc(-c4ccncc4)nc32)cc1 +",[F][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][C][=C][Ring2][Ring1][Branch2],2.6643,0.495177525098,2.41304375176916 +85513,"CCCCOC(=O)N[C@H]1C=CS(=O)(=O)C1 +",[C][C][C][C][O][C][=Branch1][C][=O][N][C@H1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.8234,0.741358507019,3.14061292518294 +130270,"CCOC(=O)C1=C(C)N(C)c2sc(-c3ccccc3)c([O-])[n+]2[C@H]1c1cccc(OC)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O-1][N+1][=Ring1][N][C@H1][Ring2][Ring1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],3.6611,0.439082921113,3.46819616444218 +44763,"COC1CCC(CC(=O)Oc2cccc(F)c2F)CC1 +",[C][O][C][C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][C],3.4655,0.613584581437,2.30494848769913 +231037,"O=C(C[C@H](O)c1ccccc1)N1CCOCC12CCCC2 +",[O][=C][Branch1][=C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1],2.2817,0.930245933311,3.54153551258615 +219939,"O=C([O-])c1cncc(Nc2nc3c(s2)CCC3)n1 +",[O][=C][Branch1][C][O-1][C][=C][N][=C][C][Branch1][S][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][#C],0.5289,0.883313803637,3.07662518930552 +96014,"CC[NH2+][C@@H]1CCC[C@H]1SC[C@@H](C)CO +",[C][C][NH2+1][C@@H1][C][C][C][C@H1][Ring1][Branch1][S][C][C@@H1][Branch1][C][C][C][O],0.8524,0.70431948815,5.04686779261961 +173930,"C#CCN(Cc1ccc(F)cc1)Cc1ccccc1N1CCN(C(C)=O)CC1 +",[C][#C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2],3.1296,0.712236153173,2.29516581389343 +208594,"N#C[C@@]1(NC2CC2)CC[C@@H](SCCCO)C1 +",[N][#C][C@@][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C@@H1][Branch1][=Branch1][S][C][C][C][O][C][Ring1][=C],1.66888,0.699148873725,4.0385471357294 +191481,"CC[C@@H](Cc1ccccc1)NC(=O)N1CCC[C@H](NC(C)=O)C1 +",[C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][#Branch2],2.3178,0.876548512793,2.78578813749692 +198059,"COc1ccc([C@H](CNC(=O)[C@@H](C)OC)[NH+]2CCCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],0.5661,0.788999627785,4.17410018133954 +1133,"C=CCN(C(=O)c1cccc(NC(C)=O)c1)c1nc(-c2ccccc2)cs1 +",[C][=C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O],4.6013,0.610434082071,2.18002286493492 +56463,"Cc1oc(-c2cc(F)ccc2F)nc1C[NH+](C)Cc1ccccc1 +",[C][C][O][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][C][=Ring1][=N][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.14312,0.768832413026,3.47368677988675 +97850,"CCC[C@H]1C[C@]1(O)Cc1c(F)cccc1Cl +",[C][C][C][C@H1][C][C@][Ring1][Ring1][Branch1][C][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],3.5727,0.835026889089,3.42957790496017 +161675,"Cc1cc(OCC(=O)Nc2ccccn2)ccc1Cl +",[C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][P][Cl],3.06092,0.922720058612,1.7688361230117 +6278,"C/C=C/C(=O)NCCc1nc2ccccc2n1CC(=O)N(C)c1ccccc1 +",[C][/C][=C][/C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.9341,0.639123729723,2.32856966004728 +210494,"O=C(NC[C@@H](c1ccccc1)[NH+]1CCCCC1)c1ccc(Br)cc1 +",[O][=C][Branch2][Ring1][=Branch1][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.989,0.803310311111,3.51783081996432 +122622,"CCn1c(CC2CCN(C(=O)C/C=C/c3ccccc3)CC2)nn(C)c1=O +",[C][C][N][C][Branch2][Ring1][O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O],2.4863,0.786268359665,2.61962566213772 +229631,"[NH3+]C[C@H]1CCC[C@@H]1n1cnc2ccccc21 +",[NH3+1][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],1.6194,0.821322809231,3.62161522083579 +117282,"CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCc3ccccc32)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=C],3.7504,0.549911723905,2.76949812613745 +20145,"CCN(CC)c1ccc(N/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1 +",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][#C][N][/C][=C][\C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][Branch2],3.4156,0.423717745659,2.41647688733319 +76176,"C[C@H]1CN(c2ccccc2NC(=O)CC2CCC2)C[C@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1],3.4289,0.90710365878,2.80708504486311 +211851,"CCCn1ccc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)ccc21 +",[C][C][C][N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2],4.2778,0.500203884928,2.27355242337648 +162475,"CC(C)OC(=O)c1ccc(C[C@@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc1 +",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][C@@H1][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],3.496,0.546289235983,3.35105608295041 +164367,"CC[C@](C)(C[NH3+])[C@]1(O)CCCOC1 +",[C][C][C@][Branch1][C][C][Branch1][Ring1][C][NH3+1][C@][Branch1][C][O][C][C][C][O][C][Ring1][#Branch1],0.1861,0.680611921259,4.83025994885144 +194879,"O=C(/C=C/c1cnn(-c2ccccc2)c1)NC1CCCCC1 +",[O][=C][Branch2][Ring1][Ring2][/C][=C][/C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][C][C][C][C][Ring1][=Branch1],3.3344,0.863405065055,2.14107791339977 +138062,"O=C(Cc1ccccc1Cl)OCc1ccc(-n2cccn2)cc1 +",[O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],3.8116,0.649061293457,1.95231864783032 +11844,"CN(C)S(=O)(=O)c1ccc(N(CC(=O)[O-])C(C)(C)C)cc1 +",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C],0.2917,0.798676791436,2.85709233838089 +149768,"CC(C)COc1nc2ccccc2nc1[C@@H](C#N)C(=O)NC1CCCCC1 +",[C][C][Branch1][C][C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],3.72068,0.817785604647,2.96933832346667 +195562,"CCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(OC)cc3s2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring1][O][C][=C][Ring2][Ring1][O],4.9456,0.406220151791,2.1479912741175 +2172,"C[C@H]1CCCN(C(=O)CNc2c(F)cccc2F)C1 +",[C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C],2.6352,0.910622849383,2.52162922779656 +157637,"O=C1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CCN1 +",[O][=C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C][C][N][Ring2][Ring1][#Branch2],1.3376,0.825750192895,2.16077273106879 +194780,"O=C(NCc1csc2ccccc12)Nc1cccnc1 +",[O][=C][Branch1][S][N][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1],3.618,0.751330111343,2.02300706005897 +205924,"COCCNC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 +",[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S],2.9685,0.791366461767,1.5568806013762 +33165,"COc1cccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][/N][=C][/C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][N][=S][N][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch2],1.8614,0.448528122847,2.64861937898219 +160345,"C[C@@H](O)c1ccn(CCc2cccs2)c1 +",[C][C@@H1][Branch1][C][O][C][C][=C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][N],2.8456,0.837427664428,3.1116222362349 +216391,"C[C@H]1CCN(C(=O)c2cccc(NC(=O)c3ccco3)c2)C[C@H]1O +",[C][C@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C][C@H1][Ring2][Ring1][=Branch1][O],2.3748,0.906617735806,2.82336562726702 +154474,"C[C@H]([NH2+]Cc1cc(F)c([O-])c(F)c1)c1ccc(Br)cc1 +",[C][C@H1][Branch2][Ring1][Ring2][NH2+1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][O-1][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.6255,0.908859586426,4.09585439078632 +52046,"Cc1ccc(CN(C)S(=O)(=O)c2cn(C)c(C)n2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch1][S][Ring2][Ring1][C],1.91914,0.871587083169,2.63523808379601 +190817,"CCCCOc1c(C=O)c(C)nn1-c1ccccc1 +",[C][C][C][C][O][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][C][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],3.17212,0.581763047017,2.20489766147324 +68385,"C/[NH+]=C(/NCCS(=O)(=O)C(C)(C)C)N1CC2(CCCC2)c2ccccc21 +",[C][/NH1+1][=C][Branch2][Ring1][Ring1][/N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],1.1877,0.620162957141,3.86186332961379 +71115,"CCOC(=O)[C@H](C)c1nc([C@H]2CN(C)CCO2)no1 +",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=N][C][Branch1][N][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][=N][O][Ring1][N],0.7393,0.75848575322,3.62208592030617 +17175,"O=C([O-])c1cc(N2Cc3ccccc3CC2=O)ccn1 +",[O][=C][Branch1][C][O-1][C][=C][C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][=O][=C][C][=N][Ring1][P],0.5344,0.811082547038,2.72612146340763 +198757,"CC[NH2+]Cc1cc(N2C[C@H]3CCC[NH+]3C[C@@H]2C)cc[nH+]1 +",[C][C][NH2+1][C][C][=C][C][Branch1][#C][N][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][=C][C][=NH1+1][Ring1][S],-1.1602,0.754307985872,6.62690734837074 +249243,"Cc1ccc2nccc(C(=O)N3CCC[C@H](C(=O)c4cccc5ccccc45)C3)c2c1 +",[C][C][=C][C][=C][N][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],5.43152,0.411687855429,2.61450369759868 +17802,"CN[C@@H](C)c1cc[nH+]c(N2CCCC[C@@H]2CO)c1 +",[C][N][C@@H1][Branch1][C][C][C][=C][C][=NH1+1][C][Branch1][O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][=C][Ring1][=C],1.1323,0.85289601867,4.27020775153136 +160962,"C[C@@H]1CC[C@@H](C)N(C(=O)CC[C@H]2NC(=O)NC2=O)C1 +",[C][C@@H1][C][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][Ring2][Ring1][C],0.6216,0.749411164302,3.47788112086619 +172951,"O=C(/C=C/c1nc2ccccc2s1)Nc1ccc(Cl)cc1 +",[O][=C][Branch1][S][/C][=C][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.6016,0.685999994924,1.98731247289119 +129638,"CSC[C@@H]1CC[NH+](Cc2cnc3ncccn23)C1 +",[C][S][C][C@@H1][C][C][NH1+1][Branch1][#C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C],0.4971,0.889700600346,4.98385936939186 +5029,"COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N(C)C2CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2],1.8339,0.821220768853,2.55257104349073 +244019,"CC[NH+]1CCN(C(=O)Cc2ccc(Cl)cc2F)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][Ring1][P],0.7686,0.886273662324,3.45371599722553 +196644,"Cc1c(C(=O)N2CCCC[C@H]2C)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2 +",[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][O][C][=C][Ring1][=C][/C][=Branch2][Ring1][C][=N][/N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][P],3.62152,0.732267382304,3.09987085931366 +74244,"Cc1nnc([C@H](C)N2CCC[C@@H]2c2c(C)nn(C)c2Cl)o1 +",[C][C][=N][N][=C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring2],2.97144,0.863550829484,3.68752185641006 +156479,"CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C +",[C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@@H1][C@H1][C][C][C][=C][/C][=Branch2][Ring1][C][=N][\O][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=NH1+1][Ring1][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@@][Ring2][Ring1][N][Ring2][Ring1][S][C],3.143,0.494856964894,5.14093312866856 +71119,"CC[NH+](CCOc1c(Cl)cccc1Cl)C1CCC([NH3+])CC1 +",[C][C][NH1+1][Branch1][S][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1],1.8301,0.824951714431,4.6281847617557 +218789,"O=Cc1cccc(OCC(=O)Nc2ccc(OC(F)F)cc2)c1 +",[O][=C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],3.118,0.785564927413,1.9272481753407 +95685,"C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C)C2=O +",[C][C@@H1][C][C][C][C][C@][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][=Branch1][=O],0.6282,0.618529338699,4.51349586504853 +143896,"O=C(NC1CC1)C1CCN(C(=O)c2ccc(I)cc2)CC1 +",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][C][Ring1][#C],2.422,0.795735531695,1.92118025667728 +39562,"C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(F)cc1Cl +",[C][C@@H1][Branch2][Ring1][Ring1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],4.3835,0.620480765656,2.66408258445245 +43574,"COc1ccc(O)c(C(=O)N[C@H](C)CCc2ccc(O)cc2)c1 +",[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1],2.8575,0.760017469024,2.33894308427781 +166238,"O=C(Nn1cnnc1)c1cccc(I)c1 +",[O][=C][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1],1.2666,0.85923497389,2.57363508660356 +8194,"Cc1cccc(NC(=O)CN(C)C(=O)Cc2ccccc2[N+](=O)[O-])c1C +",[C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch2][C],2.85124,0.632221402172,2.04901562164134 +194542,"COC(=O)[C@H](c1cc(F)c(F)c(F)c1)N(C)Cc1cnc2ccsc2c1 +",[C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][N][Branch1][C][C][C][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2],4.0597,0.47644824691,3.12872486807533 +190603,"C[C@H](CC(=O)NC[C@](C)(O)c1cccs1)Cc1ccc(Cl)cc1 +",[C][C@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.9941,0.764015218639,3.15446295258567 +163993,"O=C(NCc1ccc(Cl)nc1)N1CCC[C@@H]1C1CCCC1 +",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1],3.5992,0.845469626217,2.68198149589125 +14142,"COc1cccc(CNC(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2ccc(Cl)cc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=C],5.32062,0.36093422473,2.1324462732497 +151540,"CC(=O)N[C@@H](CC(=O)N1CCC[C@H]1c1cnn(C)c1)c1ccccc1 +",[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3511,0.909295869533,3.00605293014385 +47199,"O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCc1ccco1 +",[O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],1.2893,0.830676733496,3.19234199339998 +205552,"COc1cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)ccc1O +",[C][O][C][=C][C][Branch2][Ring1][Branch2][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Branch1][O],3.56332,0.649710379004,2.10812860818582 +55522,"COc1ccc(C(=O)NNc2ncnc(Oc3cccc4cccnc34)c2N)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][N][C][=N][C][=N][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P][N][C][=C][Ring2][Ring1][N],3.1648,0.414274946098,2.33135573035092 +147518,"Cc1ccn2/c(=N/C(=O)c3ccc(OCC4CC4)cc3)[nH]nc2c1 +",[C][C][C][=C][N][/C][=Branch2][Ring1][#Branch1][=N][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][NH1][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1],2.50072,0.801046129914,2.77176591435791 +10539,"Cc1cc(F)cc(NC(=O)[C@]2(C(F)(F)F)CC[NH2+]C2)c1 +",[C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][NH2+1][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1],1.58842,0.805765491177,3.97965476374669 +56460,"COc1c(C)cccc1C(=O)N[C@@H](C)c1cc(=O)n2nc(C3CCOCC3)cc2[nH]1 +",[C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][O][NH1][Ring1][S],2.72462,0.670750744731,3.4489861534313 +199932,"COC[C@H](C)N1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1=O +",[C][O][C][C@H1][Branch1][C][C][N][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][=O],1.1268,0.540493812395,3.04386419320941 +173312,"CC[C@H](CNC(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1)c1ccccc1 +",[C][C][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4418,0.846099425439,2.95692599599858 +243534,"CN(Cc1ccc(Cl)cc1)C(=O)N[C@@H](c1nccs1)C1CC1 +",[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1],4.0892,0.860728757858,2.80268201123267 +193559,"C[C@@H]1CCC[NH+]1CC(=O)NCCc1nc2ccccc2n1C +",[C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],0.2992,0.853881745726,4.05553300657882 +82258,"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)Cc1cccs1 +",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1],3.6094,0.829168538283,2.89356013569976 +138560,"Cc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2],3.02442,0.666143737663,2.1622715239682 +52457,"Cc1ccc(CN(C)C(=O)NCC(=O)Nc2ccc(Cl)cc2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][=Branch1],3.49002,0.846502061517,2.06630107105076 +182121,"CCCCNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O +",[C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][C][Ring1][=N][=O],1.59912,0.8001712759,2.34157472195102 +243434,"CCSCCC(=O)N[C@@H]1c2ccccc2C[C@H]1O +",[C][C][S][C][C][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O],1.9041,0.804405005756,3.02871544383905 +27445,"CC(C)N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N(C)C)C([O-])=NC1=S +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch1][=C][\C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][C][Branch1][C][O-1][=N][C][Ring2][Ring1][Branch1][=S],1.3385,0.350829490003,3.30492186554727 +135255,"O=C(CSc1nncs1)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 +",[O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],2.4733,0.721960750219,2.83768033449326 +92808,"CC(C)Cn1cc[nH+]c1CNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N +",[C][C][Branch1][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][#N],1.03628,0.772547332352,3.93515314835014 +227026,"COc1cc(C(=O)NCc2ccoc2C)cc(OC)c1OC +",[C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C],2.54382,0.886221113944,2.09917026765334 +155493,"COc1ccc(CC(=O)Nc2ccc(Nc3ccc(C)nn3)cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2],3.71842,0.689893887572,1.92542641254058 +58220,"O=C1[C@H](/N=C/c2cc(Cl)ccc2O)CCN1c1c(F)cccc1F +",[O][=C][C@H1][Branch1][#C][/N][=C][/C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][N][Ring1][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],3.5482,0.840198837728,3.2444210643468 +130332,"CC(C)(C)OC(=O)c1cccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2O)c1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O][=C][Ring2][Ring1][Ring1],3.03,0.822743557013,2.84096853446012 +60986,"CCn1c(C(=O)NC[C@H]2CCCO2)c(N2CCCC2=O)c2cc(C)ccc21 +",[C][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch2],3.00522,0.871956315478,2.96688737441572 +202085,"COc1cc(C[NH+]2CCC([C@H](C)O)CC2)c([N+](=O)[O-])cc1OC +",[C][O][C][=C][C][Branch1][P][C][NH1+1][C][C][C][Branch1][=Branch1][C@H1][Branch1][C][C][O][C][C][Ring1][=Branch2][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1][O][C],0.7877,0.606174170789,4.03360767905803 +167276,"C[C@H](CC(=O)[O-])CC(=O)NC(=O)N(C)C[C@@H]1CCC[NH+]1C +",[C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C],-2.0023,0.629729275784,5.1654854765566 +82290,"COc1ccc([C@H](O)[C@@H](C)NC(=O)c2ccc(C)c(C)c2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1],3.16394,0.878663791848,2.54965491687139 +199497,"C[C@H]1CCC[NH+]1CC(=O)NCC1(c2cccc(C(F)(F)F)c2)CC1 +",[C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][=N],1.9204,0.847955365887,4.26305803779766 +135211,"Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2c2ccccc2F)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][=Branch1],3.96834,0.822753766711,2.47399068043165 +151909,"C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1 +",[C][C@@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0414,0.653143913281,2.47994179115225 +95934,"CC[C@H](NC(=O)C(C)(C)C)c1nc(C(F)(F)F)cs1 +",[C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2],3.7753,0.894183591674,3.09674887472645 +110640,"Nc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)[nH]1)C(=O)CCC3 +",[N][C][=N][C][=N][C][=C][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][C][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][Ring1],2.7397,0.705133519989,2.63380678589047 +56450,"C[C@H](CC(N)=O)[NH2+][C@H](C)[C@@H]1CN(C)CCO1 +",[C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][NH2+1][C@H1][Branch1][C][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],-1.4672,0.641242716673,4.70895819500458 +178742,"CN(C(=O)CCc1c[nH]c2ccccc12)C1CCCCC1 +",[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],3.8916,0.878399851226,2.0582864955898 +32099,"Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cs1 +",[C][C][=N][C][Branch2][Ring2][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=C][S][Ring2][Ring1][O],2.37252,0.650566963967,2.7016465979171 +84603,"O=C(COc1ccccc1)Nc1nc(-c2ccccn2)cs1 +",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O],3.2226,0.773374869061,1.85930442227552 +34771,"COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][\S][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2],3.5093,0.778096840858,1.98788183228337 +229322,"O=C(NC[C@@H](O)c1ccsc1)C(=O)Nc1cnc(-c2ccccc2)s1 +",[O][=C][Branch1][=C][N][C][C@@H1][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],2.6599,0.597540280466,3.00613315324985 +158651,"[NH3+]C[C@@]1(C[C@H]2Cc3ccccc3S2)CCc2ccccc21 +",[NH3+1][C][C@@][Branch1][#C][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],3.2196,0.91082466983,3.92369265302168 +112639,"COc1ccc(OC)c(CN2C(=O)CC[C@]2(C)C(=O)NC2CCCCCC2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch2],3.4239,0.742875666069,2.83197819104453 +45552,"Cc1cccn2cc(C)[n+](CC(=O)c3ccc(I)c([N+](=O)[O-])c3)c12 +",[C][C][=C][C][=C][N][C][=C][Branch1][C][C][N+1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1],3.23934,0.204152709538,3.23482161517883 +237784,"N/C(=N/O)[C@H]1CN(c2nccc(C(F)(F)F)n2)CCO1 +",[N][/C][=Branch1][Ring1][=N][/O][C@H1][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C][O][Ring1][S],0.447,0.362649935396,3.41802474043667 +246849,"C[C@@H]1CCCC[C@H]1N(C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O +",[C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][=O],2.6298,0.82011477618,3.35407222841686 +136678,"Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccccn2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],2.51972,0.942336258688,2.47898480193515 +132870,"CC1CCC([NH+](Cc2ccc3c(c2)OCO3)Cc2ccc(C(=O)N(C)C)[nH]2)CC1 +",[C][C][C][C][C][Branch2][Ring2][#Branch1][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][N],2.609,0.784202008353,4.06309644471121 +59523,"CN(C[C@H](O)C(F)(F)F)c1nc(-c2ccncc2)nc2c1CCC2 +",[C][N][Branch1][=C][C][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][C][Ring1][Branch1],2.3867,0.927878196541,3.21374460051213 +83010,"CC(C)c1ccc(C(=O)N[C@@H]2CC(=O)N(CCc3ccccc3)C2)c(=O)[nH]1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2],2.0717,0.823554527174,2.82867457931608 +65857,"COC(=O)[C@]1(F)CCN(C(=O)Nc2cnccc2C)C1 +",[C][O][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S],1.50892,0.842027943595,3.13999145372338 +203891,"O=C(c1cccnc1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1 +",[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][C][Ring2][Ring1][Ring1],2.5386,0.759899561217,2.00637448254808 +203211,"Cc1ccc(C2=NO[C@H](CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C3CC3)C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=N][C][=N][O][C@H1][Branch2][Ring2][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],4.94562,0.640605663493,2.83707051025095 +145000,"CN(C)C(=O)[C@H]1CCC[NH+](Cc2cc(F)cc(F)c2)C1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C],0.8479,0.887495562363,4.32149683339489 +59313,"CCNC(=O)c1ccc(C)c(NC(=O)C(=O)NC2CCCCC2)c1 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],2.13212,0.741443967949,1.96575128849059 +133574,"Cc1c(Cl)cccc1-c1ccc(/C=N\n2cnnc2)o1 +",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][/C][=N][\N][C][=N][N][=C][Ring1][Branch1][O][Ring1][N],3.38212,0.680114963158,2.67505319592194 +227763,"CCNS(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1 +",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P],1.3523,0.809216797729,1.89188935877265 +130975,"C[C@@H](NC(=O)[C@@H](C)n1c([S-])nnc1-c1cccs1)c1cccs1 +",[C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Branch1][C][S-1][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],3.4123,0.691592829064,3.74447665820698 +8636,"O=C(N[C@H](c1ccccc1)c1cccs1)c1ccc2ncsc2c1 +",[O][=C][Branch2][Ring1][Ring2][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2],4.8772,0.545297205721,2.57925916851718 +79089,"Cc1c(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)cnn1C(C)C +",[C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=N][N][Ring2][Ring1][Ring2][C][Branch1][C][C][C],2.24702,0.869148457014,2.26049126552848 +175257,"Cc1ccc(C(=O)Nc2ccc(Br)c(C)n2)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring1][P][Cl],4.36664,0.845415459859,1.987011961276 +122809,"C[C@@H](C(=O)NC1CCCC1)S(=O)(=O)Cc1ccc(Cl)s1 +",[C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],2.7636,0.894466261735,2.91638362155555 +226777,"CCC[C@@H]1C[C@]1(O)c1ccc2ccccc2n1 +",[C][C][C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],3.2424,0.858870588877,3.30887560328913 +12774,"Cc1ccccc1CC1([NH3+])CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][NH3+1][C][C][Ring1][Ring2],1.31202,0.686495640266,2.9454828201491 +204310,"CC(C)CC(C)(C)C(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 +",[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N],3.7727,0.836385623024,2.71582328749679 +146517,"CCS(=O)(=O)NCC1(N2CCSCC2)CCCCC1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N],1.6774,0.846246204019,2.89064125121682 +119737,"O=C1CN(c2ccc(NC(=O)c3csc(Br)c3)cc2)CCN1 +",[O][=C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][N][Ring2][Ring1][Branch1],2.6991,0.857197207862,2.28393214839555 +170305,"CC(C)Oc1c(F)cc(N)cc1F +",[C][C][Branch1][C][C][O][C][=C][Branch1][C][F][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][F],2.3342,0.721853830574,2.23400581335724 +16721,"COCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl +",[C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],4.5378,0.674420146544,2.00704823581678 +125002,"CC[NH+](Cc1ccccc1)[C@@H](C)c1ccc(C(=O)OC)o1 +",[C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][Ring1][=Branch2],2.2322,0.831137351449,3.87215153765809 +42231,"CCCC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 +",[C][C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.4518,0.641906794641,2.19673294352452 +201333,"Cc1nccn1-c1cccc([C@H]2CCC[NH+](C)C2)n1 +",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][N][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][=N],0.96782,0.882369349315,4.40030298852097 +109307,"COCC[NH2+][C@H](C)[C@H](C)Cc1nccs1 +",[C][O][C][C][NH2+1][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1],0.92,0.716756305911,4.56497573522894 +13293,"O=C1O[C@H](/C=N/c2ccc(C(F)(F)F)cc2)c2ccccc21 +",[O][=C][O][C@H1][Branch2][Ring1][Branch1][/C][=N][/C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],4.3194,0.586589829863,3.0834529789746 +55582,"COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2],3.8914,0.733619564427,1.79945090061107 +135397,"CC(C)N(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)C(C)C +",[C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][C][C],1.82418,0.798178277715,2.33378669605076 +131271,"CCC(C)(C)N(C)C(=O)c1ccc(Br)nc1 +",[C][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1],3.1047,0.78930107391,2.54671770611756 +164895,"CCS[C@@H]1CC[C@H]([NH+](C)Cc2ccc(OC)cc2O)C1 +",[C][C][S][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][Ring1][P],2.0897,0.846836679259,4.56494638777961 +105117,"COc1ccc(-c2noc([C@@H]3CCCN3C(=O)NCc3ccc(C)cc3)n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][O][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],4.10032,0.680479065409,2.55835920123179 +45388,"CCCCC[C@H](Br)CC +",[C][C][C][C][C][C@H1][Branch1][C][Br][C][C],3.7402,0.44721288971,2.70466569352953 +26859,"COc1ccc2c(c1)=C(CCNC(=O)CCc1c(C)c3cc4c(C)coc4c(C)c3oc1=O)C[NH+]=2 +",[C][O][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=C][Branch2][Ring2][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C][=C][C][C][Branch1][C][C][=C][O][C][=Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][O][C][Ring1][S][=O][C][NH1+1][=Ring2][Ring1][=C],1.47666,0.400554587774,3.58421336348863 +76727,"COC[C@@H](O)C[NH+]1CCC(NC(=O)N2C[C@H](C)[C@H]2c2ccccc2)CC1 +",[C][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],0.4436,0.702641570458,4.53806577683252 +199241,"Cc1cccc(C2(O)CCN(C(=O)c3nn4c(C)cc(C)nc4c3Cl)CC2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][Branch1][C][O][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=N][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=C][Ring1][O][Cl][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O],3.43176,0.702601856055,2.63139689377509 +14198,"CCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1=O +",[C][C][C][C][N][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Ring1][=O],2.742,0.898519080662,3.60379996718437 +55844,"C[C@@H](N[C@@H]1CC[C@H]([NH+](C)C)C1)c1nc2ccccc2n1C +",[C][C@@H1][Branch1][S][N][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],1.2895,0.898638826603,4.20474050542604 +183085,"Cc1cccc(C)c1OCC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],2.15424,0.895144531102,3.02576260917908 +27295,"COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1cccc(F)c1 +",[C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.559,0.910248495271,1.83942907366324 +190871,"C[C@]12CC[C@@]3(C)OCC(CO)(CO1)[NH+]23 +",[C][C@][C][C][C@@][Branch1][C][C][O][C][C][Branch1][Ring1][C][O][Branch1][Branch1][C][O][Ring1][N][NH1+1][Ring1][=N][Ring1][#Branch2],-1.111,0.593587324246,5.81901770761167 +51819,"CC1CCN(C(=O)[C@H](C)Sc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)CC1 +",[C][C][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=C],2.6343,0.667851962652,3.69744369759868 +202930,"CC[NH+]1CCC(CCNC(=O)N2CCN(c3ccccc3OC)CC2)CC1 +",[C][C][NH1+1][C][C][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch2],1.2317,0.795796312838,3.13914252988536 +75345,"CCOCCC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1 +",[C][C][O][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][S][Ring1][=C],3.1101,0.820802838654,2.23484955910983 +242426,"O=[N+]([O-])c1ccc(NCC2CCC2)c([N+](=O)[O-])c1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C],2.715,0.637306748574,2.09807570856648 +180909,"CCOC(=O)c1ccc(CNC(=O)Nc2ccc(CC#N)cc2)o1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][O][Ring2][Ring1][Ring1],2.84408,0.78818511459,2.15415769086785 +234980,"COc1ccc(C)cc1CN1C(=O)N[C@](C)(c2ccccn2)C1=O +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=O],2.36582,0.876826774813,2.68911383128136 +46447,"C[C@@H]1CN(c2ncnc3c2cnn3CCNC(=O)c2cccnc2)C[C@@H](C)O1 +",[C][C@@H1][C][N][Branch2][Ring1][=N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][O],1.2649,0.718733334928,3.24303013666767 +162226,"CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1I)C(=O)[O-] +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][O-1],1.4769,0.798328768939,3.04740086921355 +105489,"Cc1nonc1CNc1cccc([C@H]2CCC[NH2+]C2)[nH+]1 +",[C][C][=N][O][N][=C][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=NH1+1][Ring1][N],0.24502,0.857801688075,5.11296097843596 +216406,"CC(C)[C@H]([NH2+]C[C@@H](C)[S@](C)=O)c1c(Cl)cccc1Cl +",[C][C][Branch1][C][C][C@H1][Branch1][N][NH2+1][C][C@@H1][Branch1][C][C][S@][Branch1][C][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],3.0209,0.848448840405,4.57935139305554 +37939,"CCc1nn(C)c2c1nc(CCl)n2Cc1ccc(C)s1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][Cl][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1],3.48922,0.676304238325,2.99873227890792 +28328,"CC(C)[C@@H](NC(=O)Cn1c(C2CCCCC2)nc2ccccc21)C(N)=O +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Branch1][C][N][=O],2.7101,0.829817797843,2.66961222318597 +97175,"N#CCCN(Cc1cccnc1)C(=O)COc1ccc(F)cc1 +",[N][#C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.54198,0.786226946476,2.08130900374306 +214338,"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1 +",[C][C@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],3.3517,0.808494138832,2.38701836753362 +171131,"Cc1cnc(CC[NH2+][C@H]2CCN([C@@H](C)c3ccccc3)C2)s1 +",[C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][C][NH2+1][C@H1][C][C][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][S][Ring2][Ring1][Branch1],2.39292,0.887829608023,4.05411432526014 +61936,"COC[C@@H]1CCCN(C(=O)Cc2cccc(OCC#N)c2)C1 +",[C][O][C][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1],2.01648,0.810245840455,2.65563302151271 +42953,"O=C(Nc1ccc(F)cc1OCC(F)F)c1n[nH]cc1[N+](=O)[O-] +",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][F][C][=N][NH1][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],2.3532,0.624430689384,2.83433098176504 +135242,"Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cs1 +",[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=C][S][Ring2][Ring1][Branch1],4.298,0.721464352341,1.76611236817577 +233120,"COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1 +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.91724,0.530430493649,2.27040176549994 +68692,"C[C@H](O)[C@@H](C)SCC(=O)Nc1nc2ccccc2s1 +",[C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.7373,0.885777725391,3.02859796675029 +31122,"O=C(COc1ccc(N2CCCC2=O)cc1)NNc1ccc(F)cc1 +",[O][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.4746,0.790146139212,2.00873008233049 +49515,"Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][N][=Ring2][Ring1][#Branch1],3.98014,0.76290490951,2.22588361246594 +66738,"C[N+]1=CCN[C@@H]1c1cccc([C@@H]2C=CN=[NH+]2)c1 +",[C][N+1][=C][C][N][C@@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][C@@H1][C][=C][N][=NH1+1][Ring1][Branch1][=C][Ring1][O],0.1027,0.711329778963,5.47229447299086 +226569,"Cc1c(C(=O)Nc2ccccc2Cl)nnn1CC(=O)Nc1ccc2c(c1)OCO2 +",[C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][N][Ring1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.85962,0.66063008325,2.2093551902886 +102423,"CS(=O)(=O)/N=C(\[O-])CCn1ncc(=O)c2ccccc21 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],-0.495,0.580434735018,3.00030264853829 +227527,"CN(C(=O)C[NH+]1CCSC(C)(C)C1)C1CC1 +",[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][NH1+1][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][Ring1],0.0175,0.777097042796,4.78321576809238 +65369,"COc1cc(NC(=O)/C=C/c2cccs2)cc(OC)c1OC +",[C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C],3.4258,0.811863975726,2.12137621078477 +123534,"CC(C)COC[C@@H](NC(=O)N1CCS(=O)(=O)CC1)c1ccco1 +",[C][C][Branch1][C][C][C][O][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][O][Ring1][Branch1],1.4333,0.85185597683,3.21710510350858 +111237,"Cc1nnc2ccc(N(C)[C@@H](C)c3cccnc3)nn12 +",[C][C][=N][N][=C][C][=C][C][Branch1][P][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring1][Ring1][S],2.02512,0.730598455194,3.08753060720148 +237676,"COc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)ccc1OC(F)F +",[C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O][C][Branch1][C][F][F],3.9267,0.838381392435,2.29320090987441 +217209,"C[S@](=O)c1ccc(CNC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1 +",[C][S@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][C][=C][Ring2][Ring1][Branch1],1.9835,0.487988763791,2.90583173289754 +226848,"COc1cc([C@H]2Sc3ccccc3N=C3c4ccccc4C(=O)[C@H]32)cc(OC)c1OC +",[C][O][C][=C][C][Branch2][Ring1][#C][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][#Branch2][Ring2][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],5.4927,0.530865719274,3.33345413580715 +21126,"NC1=NC(=O)[C@](Cc2cccs2)(c2cccs2)N1 +",[N][C][=N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][P],1.6921,0.904079831716,3.74405666259175 +187176,"COc1cc(C[NH+]2CCC[C@H](CNC(=O)c3cccs3)C2)c(Cl)cc1O +",[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][#Branch1][O],2.3406,0.70389143508,4.10547700639359 +43705,"CC[C@H]1CCc2c(sc3ncn4nc(-c5cc(C(F)(F)F)nn5C)nc4c23)C1 +",[C][C][C@H1][C][C][C][=C][Branch2][Ring2][Branch2][S][C][N][=C][N][N][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][N][=C][Ring1][#C][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch2],4.2732,0.478401865859,3.45052444226167 +248082,"CN(C[C@H]1CCCO1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +",[C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1],3.1847,0.849762540172,2.81811506514604 +168716,"N#Cc1ccccc1N1CCCN(C(=O)c2ccc(=O)[nH]c2)CC1 +",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C][Ring1][S],1.59908,0.91853136182,2.2036321350937 +173612,"C[C@H](NC(=O)CCCNC(=O)c1ccc(Cl)cc1)C1CC1 +",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1],2.7647,0.756715367908,2.27976685050272 +59583,"Cc1c(C(=O)NCc2ccccc2Cl)oc2c1/C(=N/NC(=O)c1ccc(O)cc1)CCC2 +",[C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][=C][Ring1][S][/C][=Branch2][Ring1][C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][P],4.34742,0.480456611643,2.50848955304683 +77940,"CCCC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCCCC3)c2)nc1 +",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][Ring2],3.0221,0.884203182283,2.33139379715597 +85427,"O=C(NCCOc1ccccc1)c1cc(Cl)c2c(c1)OCCCO2 +",[O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2],3.3101,0.828146477842,2.04577302377024 +40922,"COc1ccc(C)cc1NC(=O)CNC(=O)COc1ccc(Cl)cc1Cl +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.44412,0.734854269906,1.85527372023289 +75365,"CC(C)c1ccc(NC(=O)c2nnn3c2nc([O-])c2ccccc23)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][=N][N][C][=Ring1][Branch1][N][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1],2.7268,0.612226126518,2.68468250401668 +176302,"CC(C)(O)[C@@H]1CCC[NH+]1Cc1ccccc1 +",[C][C][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0048,0.791388115073,4.38748559726786 +28518,"COc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch2],1.9953,0.776795302597,2.24702179715597 +58674,"Cc1ccc(CNC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][=N][S][Ring2][Ring1][#Branch1],1.64352,0.749412096047,3.58967654025376 +36159,"COc1ccc(OCC(=O)NN2CCCCC2)cc1 +",[C][O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P],1.5911,0.884984725837,1.89082936310494 +147335,"O=C(NCc1cccs1)N1CCN(Cc2nnnn2-c2ccccc2)CC1 +",[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][P][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],1.7512,0.731626156131,2.24957423106879 +23266,"C[NH+](C)C[C@H](O)CNC(=O)CCc1ccco1 +",[C][NH1+1][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1],-1.1662,0.593928778967,3.75865443181065 +247558,"COc1ccc(C2(CNS(=O)(=O)/C=C/c3ccccc3)CCCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],4.0973,0.767355583294,2.38254518177135 +109233,"C[NH+](C)C1([C@H](N)Cc2ccc(F)cc2Cl)CCCC1 +",[C][NH1+1][Branch1][C][C][C][Branch2][Ring1][C][C@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][C][C][Ring1][S],1.8062,0.874431917139,3.97382479550896 +100372,"Fc1cccc([C@@H](Cl)Cc2nc3ccccc3s2)c1 +",[F][C][=C][C][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][Cl][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][C],4.958,0.595378056886,2.60686558087744 +139385,"CC[C@@H](c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CCO +",[C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][O],4.5893,0.699976550867,2.73488331808501 +104896,"C[C@H](CNS(=O)(=O)c1cc(C(=O)N2CCCC2)cs1)c1ccccc1 +",[C][C@H1][Branch2][Ring1][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][S][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0661,0.830091131496,2.66138160937119 +17293,"COc1ccc(/C=C2\SC(NC3CCCCC3)=NC2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][\S][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring2],3.5878,0.844460943614,2.20494835718676 +130753,"COc1cccc(CC(=O)NCc2ccc[nH+]c2N(C)C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][NH1+1][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][Ring2],1.4342,0.886908437314,2.97863849366318 +22281,"C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)Nc1ccccc1F +",[C][C@@H1][C][NH2+1][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],0.919,0.730749280594,3.82712539859018 +201660,"C[NH+](C)[C@H]1CC[C@H](NC(=O)C(=O)Nc2cc(Cl)ccc2Br)C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][C][Ring2][Ring1][Ring1],1.2228,0.689071828755,3.93501894064475 +82640,"NC(=O)c1nnn(Cc2cccnc2)c1N +",[N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][N][N],-0.5975,0.743692376014,2.30048385996372 +192908,"Cc1cccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)[O-])c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],-1.34268,0.679761394382,2.90723599258075 +56970,"Cc1ccccc1[C@@H](C)NS(=O)(=O)CC(=O)[O-] +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1],-0.27468,0.812113437705,3.07921888352915 +246048,"Cc1ccccc1COC1CCN(C(=O)Cn2c(C)c(C)sc2=O)CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][C][C][Ring1][P],3.04286,0.799138278211,2.4407335990527 +235901,"Cc1cc(F)c(C(=O)[O-])cc1F +",[C][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][F],0.63672,0.632867734114,2.75294305024159 +184002,"COCC[C@H](NC(=O)c1ccc(Br)nc1)C(=O)[O-] +",[C][O][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],-0.2711,0.754644529573,3.18630060052195 +161523,"CC(C)(C)[C@@H]1OCC[C@H]1CNC(=O)[C@@H]1CCC(=O)O1 +",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],1.2594,0.792560454557,3.88811869483069 +86876,"CCc1cc(NC(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)n(C)n1 +",[C][C][C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1],3.6233,0.870170872079,3.24258969588882 +247659,"O=C([O-])CC1CN(C(=O)C[C@H]2CCCCO2)C1 +",[O][=C][Branch1][C][O-1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=N],-0.456,0.69238453167,3.30481286061589 +115636,"O=C(c1ccccc1)N1CCN([C@H]2CCc3ccc(F)cc32)CC1 +",[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C@H1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][S],3.271,0.832252939899,2.42512598479949 +50282,"O=C(CSc1nnnn1C1CC1)N1CCC(Cc2ccccc2)CC1 +",[O][=C][Branch1][#C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],2.5814,0.741886574472,2.22598211078149 +9287,"NC(=O)c1cccc(NC(=O)NCc2ccnc(OCC(F)F)c2)c1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O][=C][Ring2][Ring1][=Branch1],2.1461,0.713625752908,2.29126837903379 +192162,"O=C(NCCOCC1CC1)N1CCO[C@H](c2ccc(F)cc2)C1 +",[O][=C][Branch1][O][N][C][C][O][C][C][C][C][Ring1][Ring1][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N],2.3352,0.818984889645,2.72671976697011 +33010,"CC(C)C[C@H](NC(N)=O)C(=O)NCC1(c2ccc(F)cc2)CCCC1 +",[C][C][Branch1][C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N],2.8367,0.702121893271,2.78573089572476 +63098,"O=C(Nc1cccc(C(=O)NC2CC2)c1)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1 +",[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],-0.2031,0.662260244292,3.79668737441572 +171035,"COCCn1nc(C)c(NC(=O)c2cc3c([nH]c2=O)CCCC3)c1C +",[C][O][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C],1.96574,0.872447399568,2.54344837903379 +144458,"CCCc1noc(CS(=O)(=O)[C@H](C)C(=O)Nc2ccccc2F)n1 +",[C][C][C][C][=N][O][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Branch1],2.1032,0.819172789125,2.81973657421008 +192110,"C[C@H]([NH3+])C[C@H](C)N(C)CCS(C)(=O)=O +",[C][C@H1][Branch1][C][NH3+1][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],-0.6282,0.67963376467,4.1725636416776 +236140,"O=C(COc1ccccc1F)Nc1nnc(C2CCCCC2)s1 +",[O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O],3.7424,0.87773312167,2.10121853301976 +111651,"CCOc1ccccc1C(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C],1.854,0.81047756348,2.40785147930194 +196875,"COc1ccc(C)cc1N(CC(=O)Nc1cccc(Cl)c1)S(C)(=O)=O +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],3.06172,0.822839819447,1.9969417339142 +163731,"CC[NH+](C1CCC([NH3+])CC1)[C@@H]1CCC[C@H](C)CC1 +",[C][C][NH1+1][Branch1][N][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][C@@H1][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2],1.4131,0.721490559207,5.47729577597543 +52686,"c1nn(C[C@@H]2CCCO2)cc1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3 +",[C][=N][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][S][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1],3.5214,0.596498082585,3.24826817869991 +81452,"C[C@@H]1CC(C(=O)N[C@@H](C#N)c2ccc(C(C)(C)C)cc2)C[C@@H](C)O1 +",[C][C@@H1][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1],3.86858,0.886547607701,3.48045030677548 +232865,"C[C@@H]1CCN(C(=O)COc2ccc(Oc3ccccn3)cc2)C[C@H]1O +",[C][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][C@H1][Ring2][Ring1][#Branch1][O],2.482,0.902930031362,2.89169989655771 +14332,"C#CCOc1ccccc1CNC(=O)c1ccncc1Cl +",[C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl],2.677,0.860335803908,2.17209669735525 +32710,"C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccccc3OC)cc21 +",[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][C][Ring2][Ring1][N],4.9226,0.539868856081,2.30151130947967 +161885,"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NCCC1CC1 +",[C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring1],3.04996,0.655670615813,2.41090128160334 +124545,"C[C@H](NC(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)C1CC1 +",[C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][C][C][C][Ring1][Ring1],2.8888,0.867973145113,2.98174732758567 +242545,"CC(C)C[C@@H](C)n1nccc1NS(=O)(=O)c1cccnc1 +",[C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],2.686,0.886032590356,2.94885836243906 +222655,"CNc1nc2ccccc2nc1N(C)C[C@@H]1CCC[NH2+]C1 +",[C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Branch1][C][C][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1],1.0811,0.89470751684,3.90853962956086 +96172,"CC(C)N(C)c1ccc(NCc2cc(Cl)cs2)cc1F +",[C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=N][N][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][=C][Ring1][=C][F],4.9973,0.800814602529,2.58613397720962 +199059,"CCCCN(C(=O)N[C@H](C)Cc1cc(C)cc(C)c1)[C@H]1CCS(=O)(=O)C1 +",[C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],3.23324,0.777207452622,3.18737246187073 +137355,"C[C@@H](Cc1ccsc1)N(C)C(=O)N[C@H]1CCS(=O)(=O)C1 +",[C][C@@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.5076,0.924167325991,3.41056592430398 +150667,"CO[C@H](CNc1ncccc1C#N)c1ccccc1 +",[C][O][C@H1][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.75288,0.884929701461,2.66921355290541 +21460,"C[NH2+]CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1 +",[C][NH2+1][C][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1],0.6498,0.717289084422,3.91450466658219 +115164,"N#C[C@@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N12 +",[N][#C][C@@H1][C][C][C][C@H1][O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][Ring1][O],2.46208,0.740034660165,3.63755826214081 +187146,"C[S@@](=O)Cc1cccc(C(=O)NCc2ccc(C#N)cc2)c1 +",[C][S@@][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C],2.36678,0.921869272738,2.53331625440885 +239093,"CC[NH2+][C@@H](Cc1ccccn1)c1ccc(SC)cc1 +",[C][C][NH2+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2],2.6706,0.816814910784,3.51570697947884 +247018,"C[C@H]1COC(=O)N(c2cccc(-c3ccc(C=O)cc3)c2)C1 +",[C][C@H1][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][Branch1],3.7588,0.786235596385,2.69470115338084 +193479,"CC(=O)Nc1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],1.0075,0.849743948918,2.12863381763885 +160980,"CC(=O)C1=C(C)C(C(=O)NC2CCN(S(C)(=O)=O)CC2)=N[C@H]1C +",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][C@H1][Ring2][Ring1][Ring1][C],0.2752,0.812822107048,3.35432960303569 +247554,"O=c1[nH]/c(=C(/Br)c2ccccc2)c(=O)[nH]/c1=C(\Br)c1ccccc1 +",[O][=C][NH1][/C][=Branch1][=N][=C][Branch1][C][/Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][/C][Ring1][#C][=C][Branch1][C][\Br][C][=C][C][=C][C][=C][Ring1][=Branch1],2.166,0.633855310001,2.94127433789918 +135439,"CC(C)(C)C[NH+]1[C@H]2CCCC[C@@H]2CC[C@@H]1C(=O)[O-] +",[C][C][Branch1][C][C][Branch1][C][C][C][NH1+1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][O-1],0.3885,0.790415021403,5.26113150734885 +193276,"COc1ccccc1[C@H](C[NH2+]C1CCCCC1)N(C)C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C],2.194,0.866012355911,3.55104153837557 +139771,"COc1ccc(F)c(NC(=O)CSc2nnnn2C2CC2)c1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2],1.8865,0.82269295395,2.14254072691381 +55218,"Cc1csc([C@H](C#N)C(=O)[C@@H](C)c2ccc(Cl)c(Cl)c2)n1 +",[C][C][=C][S][C][Branch2][Ring1][N][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring2],4.7383,0.772711420922,3.35557426461891 +198247,"CC[C@H]1CS/C(=N\c2ccccc2Oc2ccccc2)N1 +",[C][C][C@H1][C][S][/C][=Branch2][Ring1][Ring1][=N][\C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1],4.5814,0.857025111428,3.19727076083044 +103458,"Cc1noc(C)c1[C@H](C)NC(=O)c1cccc(O)c1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],2.48804,0.887732426862,2.66845733988766 +205345,"O=C(Cc1ccccc1)Nc1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1 +",[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],4.3942,0.42561501437,1.87660583526095 +231012,"C[C@@H]1CCCC[NH+]1CCNC(=O)CCc1cn(C)nc1-c1ccccc1 +",[C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5932,0.799557560312,3.99350076522935 +19149,"C[C@H](NCC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1 +",[C][C@H1][Branch2][Ring1][O][N][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][C][=C][C][=C][C][=C][Ring1][=Branch1],4.243,0.645765906461,2.20595422030205 +45161,"O=C(c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1)N1CCCCCC1 +",[O][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][N][C][C][C][C][C][C][Ring1][#Branch1],2.7241,0.844158142642,3.07763898234412 +193006,"CCSCCC(=O)N1CCN(C(=O)Nc2cccc(C)c2)CC1 +",[C][C][S][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S],2.81432,0.83647732192,2.07156770196792 +150943,"COc1ccc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c2ccccc12 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1],2.4585,0.905983800197,2.44131123017292 +169460,"Cc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)sc2nc(C(F)(F)F)ccc12 +",[C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch2],4.46172,0.499437288407,2.34273157514363 +67245,"COc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(SC)cc2)cc1F +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][F],2.5981,0.741379192116,3.6252813346848 +29512,"CC[C@H]1CC(=O)N(C[C@@H]([NH3+])c2ccc(OC(C)C)cc2)C1 +",[C][C][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1],2.0153,0.875766469591,3.6419107158265 +148545,"COCCCn1ccc(Nc2ncc([N+](=O)[O-])cc2C)n1 +",[C][O][C][C][C][N][C][=C][C][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=N][Ring1][S],2.27482,0.478377066359,2.55659199070596 +214622,"C[C@H]([NH2+]CCC[C@H]1CCCC[C@@H]1O)c1ccc(N2CCC(O)CC2)cc1 +",[C][C@H1][Branch1][=C][NH2+1][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=N],2.6034,0.652580031536,4.01105409284084 +227227,"O=C(Nc1cccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1)c1ccco1 +",[O][=C][Branch2][Ring2][Branch2][N][C][=C][C][=C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][=C][O][Ring1][Branch1],1.8353,0.650524509322,2.41282115413012 +179637,"COc1cccc(C(=O)N2[C@@H](C(=O)[O-])CS[C@@H]2c2ccccc2Cl)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][S][C@@H1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][#Branch1],2.3549,0.819594315367,3.25774154490936 +82252,"COc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(Cl)cc2Cl)C(C)C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2],4.362,0.557648189088,2.34730330794532 +14013,"CCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)nnn1-c1ccc(OC(F)F)cc1 +",[C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],4.7022,0.554678410002,2.34767051095876 +18968,"COCc1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)NCc2ccccc2)nn1 +",[C][O][C][C][=C][N][Branch2][Ring1][N][C][C@H1][C][C@@H1][C][C][NH1+1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][Branch2],0.0342,0.741824153235,5.16201687749253 +201094,"CCN(CCNC(=O)C(=O)Nc1ccc(F)cc1F)c1ccccc1C +",[C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C],2.85442,0.772358995457,2.1527410279252 +72738,"N#Cc1cccnc1NCC(=O)Nc1ccc(Br)cc1 +",[N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.76638,0.897920797701,2.01863401401492 +152057,"O=C(NCc1ccc(C(=O)[O-])cc1)Nc1ccccc1Br +",[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],2.1343,0.89154802262,2.16545926580375 +7074,"CC1(C)Oc2ccc(NC(=O)NCCc3cn4ccccc4n3)cc2O1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][=Branch2],3.2058,0.744482021225,2.5101310279252 +56001,"CCc1oc2ccccc2c1CN(C)C(=O)c1ccnc(Cl)c1 +",[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.3158,0.642327940247,2.34991586764839 +150544,"COC(=O)c1ccc2c(c1)C[C@@H](CNC(=O)[C@@H](C)Oc1ccccc1)O2 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1],2.3604,0.806180834635,2.76357326418985 +194263,"COc1ccc(Br)cc1NC1=[NH+]CCCC1 +",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=NH1+1][C][C][C][C][Ring1][=Branch1],1.5326,0.871765857567,3.41765282317442 +90097,"Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)c(C)n2C)n1 +",[C][C][=C][S][C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][P][C][=N][Ring2][Ring1][#Branch1],4.29864,0.664587857139,3.44780273405995 +241813,"CCCCC(=O)N[C@@H](C#N)c1ccc(Cl)cc1 +",[C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.21108,0.859215059099,2.4758230079154 +189135,"COCc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](CCC(N)=O)C1 +",[C][O][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][Ring1][O],2.2231,0.614640077992,2.7825976515855 +112357,"Nc1c(Nc2cccc(Cl)c2)ncnc1N1CCCCCC1 +",[N][C][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][N][=C][Ring1][=C][N][C][C][C][C][C][C][Ring1][#Branch1],3.8362,0.871868311361,2.09650917449445 +6020,"Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],4.41862,0.537014898348,1.99090443643537 +57742,"CC(C)c1cc(C(F)(F)F)n2nc(C3CCN(C(=O)C4CC4)CC3)cc2n1 +",[C][C][Branch1][C][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][Ring1][S][N][=Ring2][Ring1][Branch2],3.9875,0.780823427495,2.76346192857399 +237524,"C[C@@H](NC(=O)N(C)Cc1nccs1)[C@@H](C)N1CCOCC1 +",[C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],1.3937,0.902023097897,3.42455936034388 +97000,"C[C@H](Cc1ccsc1)[NH2+][C@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1 +",[C][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][NH2+1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][C][NH2+1][Ring1][Branch1],1.5271,0.833459462363,5.48378117297273 +115655,"CSc1ccccc1[C@@H](O)Cc1cccc(F)c1F +",[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F],3.9628,0.825910813956,2.68584199993009 +60264,"CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C(C)C)c1C +",[C][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][N][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][C],5.49244,0.528996360849,2.45769835382959 +140907,"CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCCCCC1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2],2.4261,0.77915224018,2.43683754762948 +171410,"COc1cccc(N2CCC[C@H](N[C@H](C)c3cnc(C)s3)C2=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][C][C@H1][Branch1][S][N][C@H1][Branch1][C][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1],3.30632,0.887402660535,3.1864423240996 +39833,"CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 +",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][Ring2],2.2461,0.8069404731,1.92598066003222 +128886,"Cc1cccc(-c2cc(C(=O)[O-])ccn2)c1 +",[C][C][=C][C][=C][C][Branch1][S][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=N][Ring1][=Branch2][=C][Ring1][#C],1.42052,0.763863544282,2.36880385996372 +196320,"Cc1c([C@@H](C)NC(=O)Cc2cccc(OCC#N)c2)oc2ccccc12 +",[C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1],4.0635,0.701883539753,2.74537580362626 +168463,"O=C(NNS(=O)(=O)c1cccc(F)c1)c1ccc2c(c1)OCCO2 +",[O][=C][Branch2][Ring1][Branch1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],1.2202,0.816982130505,2.10992941032486 +29886,"CC(=O)Nc1cccc(-n2cc3c(c2-c2ccccc2Cl)c(=O)n(C)c(=O)n3C)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=C][C][=Branch1][=N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][P][C][=C][Ring2][Ring1][#Branch2],3.3067,0.540224049396,2.43918524682531 +233025,"CCC[NH+]1CCC(CNC(=O)c2cccc3[nH]ccc23)CC1 +",[C][C][C][NH1+1][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][Ring1],1.6026,0.778510918395,3.47407167449445 +32358,"Cc1nc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n(C[C@@H]2CCCO2)c1C +",[C][C][N][=C][Branch2][Ring1][Branch2][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C],3.21402,0.725805352985,3.61822749943425 +107483,"Cc1ccsc1CNC(=O)C1C[C@@H](C)O[C@H](C)C1 +",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2],2.87632,0.907107966096,3.25354977868068 +144120,"NC(=O)C[C@@H](NC(=O)c1ccc(CO)cc1)C(=O)[O-] +",[N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1],-2.0974,0.575216017632,2.77292667507736 +140564,"CC[C@@H](C)NC(=O)[C@H]1CCC[NH+]1Cc1ccc(F)cc1 +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.2877,0.846035056658,4.31737715701038 +133040,"CCNC(=O)C[NH2+]Cc1csc(C(C)(C)C)n1 +",[C][C][N][C][=Branch1][C][=O][C][NH2+1][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2],0.6401,0.826873228838,3.69756858852952 +38957,"COC(=O)[C@@H](C)[C@@H](C)[S@@](=O)c1cccc(OC)c1 +",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][S@@][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],2.0004,0.771847680673,3.48670041398448 +165781,"CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc([N+](=O)[O-])o1 +",[C][C][C][N][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],2.8832,0.467737595396,2.66839381472485 +45072,"Cc1ccc(C[NH+](C[C@@H](O)Cn2cccn2)C2CC2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][NH1+1][Branch1][=C][C][C@@H1][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2][C],1.10834,0.814745315659,4.19806072724525 +171968,"CCC[C@@H](C)NC(=O)[C@@H]1CCC[NH+](Cc2ccc(NC(C)=O)cc2)C1 +",[C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring1][P],1.7447,0.709550619014,4.06721759779558 +98726,"Cc1ccc(C)c(/C=C2\CCC[C@@H]([NH3+])C2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch1][=N][/C][=C][\C][C][C][C@@H1][Branch1][C][NH3+1][C][Ring1][#Branch1][=C][Ring1][#C],2.87134,0.741636113141,3.64639000780615 +196153,"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N(CC1CCC1)[C@H](C)c1ccccc1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.59504,0.756012634394,3.32636084215242 +165972,"C[C@H]1CN(C(=O)C2CC[NH+](Cc3cccc(-c4ccccc4)c3)CC2)C[C@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][N],2.7843,0.8615781534,3.85791742805614 +222024,"C[NH2+]C[C@@H](C)Cc1c(C)nn(-c2ccncc2)c1C +",[C][NH2+1][C][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][N][C],1.25594,0.888702641021,3.65911689107668 +225330,"C[C@H]1CCC[C@@H]([NH+]2CCC[C@@H]2C(=O)Nc2nccs2)C1 +",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Ring1],1.7076,0.898326357164,4.88705171651452 +138133,"Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][/C][=Branch2][Ring1][#Branch2][=C][\C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C],4.45872,0.310312728257,2.36644333271573 +138135,"Cc1nn(C)c(C)c1C(=O)C(=O)N1C[C@@H](C)CC[C@H]1C +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C],1.86664,0.616228709721,3.26166191585959 +41700,"Cc1ccc(C(=O)N[C@H](C(=O)N2CCc3ccccc3C2)C(C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2],3.33432,0.902622829311,2.35469567945573 +60836,"C[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccco1 +",[C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][N][=O][C][=C][C][=C][O][Ring1][Branch1],0.68698,0.883209861431,3.01465685393036 +9684,"CCN(C(=O)[C@@H]1CCCN(C(=O)OC)C1)[C@H](C)C(C)C +",[C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C@H1][Branch1][C][C][C][Branch1][C][C][C],2.3578,0.796724877673,3.08454609583056 +224251,"Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2 +",[C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.19552,0.733505562873,2.52496004466266 +230524,"COCCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1 +",[C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1],1.77632,0.50824550491,3.37556407198334 +61534,"CCC(CC)N(CCOC)C(=O)c1ccc2c(c1)CCN2 +",[C][C][C][Branch1][Ring1][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1],2.9318,0.831754579643,2.48293045224442 +148536,"C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1C)C(=O)N(C)C +",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C],0.7601,0.795489596004,2.82208460213495 +178545,"CC[C@@H](CS)CSc1ccc(C)c(C)c1 +",[C][C][C@@H1][Branch1][Ring1][C][S][C][S][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],4.35154,0.56474341127,2.90974012968575 +64547,"O=C(CN1C[C@@H](CCN2CCCC2=O)c2ccccc21)NCc1ccco1 +",[O][=C][Branch2][Ring1][O][C][N][C][C@@H1][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][N][C][C][=C][C][=C][O][Ring1][Branch1],2.5121,0.815547583604,2.92169797141366 +42783,"C[C@@H](CCc1ccccc1)NC(=O)Cn1ncc2c(=O)oc3ccccc3c21 +",[C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][Ring1][=C],3.2802,0.515959828557,2.69478411985553 +22102,"CCc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)cc2)[NH+](C)C)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2],1.49792,0.695289651092,3.19531909884456 +87107,"Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](C)[NH2+][C@@H]2C)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch1][C][C][NH2+1][C@@H1][Ring1][#Branch1][C][=C][Ring2][Ring1][C],0.77612,0.874999557834,4.05665567707921 +94244,"CS(=O)(=O)Cc1noc(CN2CCO[C@H](c3ccc(F)cc3)C2)n1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring1],1.3268,0.808465576975,2.90461596540711 +187312,"CC(=O)c1c(C)[nH]c(C(=O)CSCc2cccc(F)c2F)c1C +",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1][C],4.22844,0.770571273989,2.43730925188202 +199926,"COc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c(c2=O)S[C@H](C)C3)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=N][C][=C][Branch1][Branch1][C][Ring1][P][=O][S][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][N],3.16852,0.435206522855,3.07841583668922 +14923,"Cc1cc(=O)n(CC(=O)Nc2cc(F)ccc2C)c(N)n1 +",[C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring2],1.22014,0.899718530189,2.13747196051314 +74247,"CCCNC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1 +",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S],3.5398,0.782416479914,1.95307060993401 +188344,"CCC[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 +",[C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C],1.8639,0.566280625192,2.63507308537654 +85918,"CC(=O)N1CCC(CCC(=O)NCC(C)(C)c2cccc(Cl)c2)CC1 +",[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1],3.7725,0.809994837382,2.25796227296594 +118154,"Cc1ccc([C@H](C)[NH2+][C@H](C)c2cnn(C)c2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][P][F],2.25322,0.902792803596,3.958262396805 +155923,"CN(C)C(=O)c1cccc(NC(=O)N2CC[C@H](c3ccccc3)C2)c1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring2],3.4098,0.914213939975,2.35094303949037 +78001,"C[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H]1CCC[C@@H]1S(C)(=O)=O +",[C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],2.2893,0.836732761374,3.3808964221024 +188759,"Cn1cc(NC(=O)c2ncoc2-c2cccs2)c(-c2ccccc2)n1 +",[C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],4.0559,0.580348258471,2.5127700981366 +1047,"Cc1ccoc1C[NH+]1CC[C@@H](C)[C@H](C)C1 +",[C][C][C][=C][O][C][=Ring1][Branch1][C][NH1+1][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2],1.64882,0.788613459534,5.15904585404923 +135859,"Cc1ccc(-c2cc(C(=O)NC(C)C)on2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][N][=Ring1][O][C][=C][Ring1][P],2.78822,0.897325114616,1.93565450291499 +117261,"C[C@@H](Sc1ncnc2nc[nH]c12)C(=O)NCc1ccccc1 +",[C][C@@H1][Branch1][#C][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1499,0.558781159116,2.7161011877215 +193232,"Cc1ccc(NC(=O)CSC(N)=[NH2+])cc1 +",[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][S][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=C],-0.25948,0.505296155404,2.51127045463881 +10128,"CC[NH2+][C@@H]1[C@H](CN2CCn3cc[nH+]c3C2)CCC1(C)C +",[C][C][NH2+1][C@@H1][C@H1][Branch1][#C][C][N][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][Ring1][#C][Branch1][C][C][C],0.5059,0.87323982212,5.4903193140721 +78556,"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NC[C@H](O)c1ccco1 +",[C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1],2.21542,0.582013137509,3.074405550976 +52644,"COc1ccc(NC(=O)C[C@H]2SC(N)=NC2=O)c([N+](=O)[O-])c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@H1][S][C][Branch1][C][N][=N][C][Ring1][=Branch1][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2],0.8887,0.614924275311,2.82735488964458 +183394,"COC(=O)c1cccc(NC(=S)Nc2ccccc2)c1C +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C],3.59052,0.653265006793,1.70458182121444 +41367,"O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCCCO3)n1ncnc1N2 +",[O][=C][C][C][C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Ring2],2.4614,0.859981783854,3.40160524264694 +129701,"O=C(OC[C@@H]1CC1(Cl)Cl)c1ccc2c(c1)OCO2 +",[O][=C][Branch1][N][O][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.7659,0.630156120205,2.82138465075743 +58849,"Cc1nccn1-c1cc(N2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)ncn1 +",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][=N][Ring2][Ring1][#Branch1],3.06452,0.7160570767,2.7914015089241 +228071,"COc1ccc(OC)c(-c2csc(NC(=O)C3CCOCC3)n2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C][=C][Ring2][Ring1][=Branch1],3.1924,0.885266719974,2.13937394111376 +7513,"CCCn1nnnc1CSCc1ccc(F)cc1 +",[C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.6556,0.802977380314,2.24265536682032 +249236,"O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)CCN1 +",[O][=C][C][N][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][P][C][C][N][Ring2][Ring1][#Branch2],1.3376,0.825750192895,2.23416288491494 +54919,"COc1ccc2[nH]cc(CCNC(=O)CN3C(=O)/C(=C/c4ccc(F)cc4)SC3=S)c2c1 +",[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][Ring1][=C][=S][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],3.8757,0.392818636312,2.39135565617446 +14172,"C#CCNCC(=O)NCCNC(=O)C(C)C +",[C][#C][C][N][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C],-0.9024,0.407042554519,2.45993130182418 +89328,"O=C(NC1CC[NH+](C[C@@H]2CCOC2)CC1)N[C@H]1CCCC[C@H]1CO +",[O][=C][Branch2][Ring1][Ring2][N][C][C][C][NH1+1][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][N][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O],-0.0795,0.582725092534,4.58428334143313 +63565,"CC[C@@H](C)NC(=O)[C@@H](C)n1c2ccccc2c2cnn(C)c(=O)c21 +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring1][#C],2.3639,0.800705696758,3.1644202755599 +81445,"Cc1sc2nc(CN(Cc3ccccc3)CC(F)F)[nH]c(=O)c2c1C +",[C][C][S][C][N][=C][Branch2][Ring1][Ring2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][F][F][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch1][C],3.86874,0.700035997793,2.47924376364917 +59788,"Cc1cccc([C@H](C)NC(=O)c2ccc(NC=O)cc2)c1C +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][N][C][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C],3.36274,0.815418655839,2.46375152268367 +19599,"O=C(c1ccccc1)C1CCN(C(=O)COc2ccc(Br)cc2F)CC1 +",[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][C],4.0885,0.659613132259,1.96871659965077 +78965,"O=C(NC[C@H](O)c1ccc2ccccc2c1)[C@@H]1C[C@@H]1c1ccco1 +",[O][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1],3.3861,0.742231513485,3.15755586890566 +174193,"Cc1ccc(OCc2nc(CC(=O)N3C[C@@H](C)CC[C@@H]3C)cs2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][S][Ring1][S][C][=C][Ring2][Ring1][Branch2],4.22002,0.771492303296,2.97944101248404 +139194,"COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][N][C@@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][#C],3.2565,0.408890122512,2.8708686820743 +11070,"CCc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1 +",[C][C][C][=C][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=C][Ring1][#C],-0.7564,0.646615266051,4.66394965876363 +228414,"O=C(NCc1ccc(Cl)c(Cl)c1)c1c[nH]c2cccnc12 +",[O][=C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][NH1][C][=C][C][=C][N][=C][Ring1][=Branch2][Ring1][=Branch1],3.7997,0.747633072214,2.0562828512014 +114789,"COc1ccccc1N[C@H](C)C(=O)N/N=C\c1cc(Br)c(O)c(OC)c1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],3.1226,0.465062755041,2.70374602192148 +167847,"COc1ccccc1COC(=O)[C@@H]1C[C@H]1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C],2.3944,0.731059114829,2.52552475810702 +2718,"O[C@@H]1C[C@H](CNCc2cnn(-c3ccccc3)c2)[NH+](Cc2ccccc2)C1 +",[O][C@@H1][C][C@H1][Branch2][Ring1][Branch1][C][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2],1.1802,0.598241751705,4.0907855652152 +68542,"COC(=O)[C@@](C)(NCC(=O)N[C@@H]1CCCC[C@H]1C)C1CC1 +",[C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][P][N][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][C][Ring1][Ring1],1.6126,0.737225175326,3.46899146267574 +225815,"C#CCN1CCC(C(=O)N[C@H](CC(=O)OC)c2cccc(Cl)c2)CC1 +",[C][#C][C][N][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1],2.4056,0.623481060419,2.74337694445864 +220808,"COc1ccc(N)cc1NC(=O)c1ccccc1OCCC(C)C +",[C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][C][C],3.9546,0.728872753775,1.86252717827245 +18052,"CN(CC(=O)NCC1CC1)[C@H](C(N)=O)c1cccc(Br)c1 +",[C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],1.4335,0.785965557718,2.70126086139201 +75471,"CCC[NH2+][C@H](c1ccc(C2CC2)cc1)[C@@H]1CCS(=O)(=O)C1 +",[C][C][C][NH2+1][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.0132,0.878189145263,4.07206183752771 +11708,"CNc1ccc(CN2C[C@H](O)C[C@H]2C(=O)OC)cc1[N+](=O)[O-] +",[C][N][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1],0.7447,0.477347094646,3.11870970987552 +169314,"COc1ccc([C@H]2CCCN2C(=O)COc2ccccc2-c2nc(C)no2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N],3.80472,0.553685498339,2.76938637694181 +123939,"O=C(C[C@H]1CCCO1)NCCc1nnc2n1CCC2 +",[O][=C][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1],0.4521,0.855692208797,2.88653388257574 +4045,"Cc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][#Branch2],3.55502,0.646230482681,2.03130797982004 +50430,"CC[C@H](C)NC(=O)[C@H](C)Nc1cc(C#N)c2cc(Cl)ccc2n1 +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][=N],3.47498,0.860255740765,3.10878238939886 +217073,"CCCN(C(=O)[C@@H]1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1)c1ccc(OCC)cc1 +",[C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C@@H1][C][=C][C][=Branch1][C][=O][NH1+1][=C][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=C][Ring1][N][S][Ring1][#C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2],1.22732,0.771422420609,4.0609454294494 +65269,"Cc1noc(C)c1[C@@H](C)NC(=O)NCc1cccc(OCC(F)F)c1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O],3.49574,0.780885598852,2.94913758468798 +10835,"N#CCSC1[NH+]=c2ccccc2=[NH+]1 +",[N][#C][C][S][C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2],-3.35902,0.525088606303,5.05648104555538 +227201,"COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][Cl],3.76118,0.895282217819,2.22688337780902 +150172,"O=C(Nc1nc2c(s1)CCC2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 +",[O][=C][Branch1][S][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P],4.3383,0.599894073458,2.08200254466266 +92782,"COc1ccc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][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],3.03512,0.474582567115,3.27273445195708 +49346,"O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccccc1Br +",[O][=C][Branch2][Ring1][N][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],4.8775,0.334249154439,2.40216610484828 +97691,"O=C(NCc1nc2ccccc2s1)NC[C@H](CCO)c1ccccc1 +",[O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2617,0.598903045735,2.66259477074194 +13919,"COc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][O],4.138,0.410231064449,2.04049910955541 +74301,"COc1ccc(C)cc1NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][Cl],4.46984,0.738614748798,2.30011548957031 +90866,"Cc1ccsc1C[NH2+][C@H]1CCCC1(C)C +",[C][C][C][=C][S][C][=Ring1][Branch1][C][NH2+1][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C],2.69862,0.809191654027,4.28173509082218 +47551,"CC(C)(NC(=O)[C@]1(C)CCCO1)C(C)(C)C(=O)[O-] +",[C][C][Branch1][C][C][Branch1][S][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1],0.2264,0.799645091934,3.94885227617549 +178126,"C[C@H]1CCC[C@H](NC(=O)c2ccc(C#N)cc2)C1 +",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][P],2.86678,0.859989854211,2.59659327189335 +194069,"CC[C@H]1CCCCN1C(=O)NCC[NH+](C)[C@@H](C)CC +",[C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][C],1.2737,0.757931751835,4.33168822145791 +33321,"Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)Cc3nc4ccccc4n3C)c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][P],2.68622,0.367170222484,2.23576186165379 +13840,"O=C(CCS(=O)(=O)c1ccccn1)Nc1ccc(Cl)cc1F +",[O][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F],2.6766,0.902295383563,2.12798615668234 +17298,"Cc1noc(C)c1CC(=O)O[C@H]1C[C@H]2CC[C@@H]1C2 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1],2.56574,0.770783227892,4.16176954947867 +94238,"CN(Cc1ccccc1)c1ccccc1NC(=O)c1cccc[n+]1[O-] +",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1],3.2087,0.567321014662,2.30246662079203 +124372,"COc1ccc([C@@H](NC(=O)c2cnc(C(C)(C)C)nc2)c2ccncc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],3.6971,0.714345392421,2.75349854158007 +133974,"Cc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3ccncc3)c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2],3.96402,0.621640940065,1.81002359497412 +155665,"COc1ccccc1COC[C@@H](O)CN1CCn2c(nn(C)c2=O)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O],-0.0163,0.779612416574,3.08479699398658 +195772,"CC(C)NC(=O)C[NH+](C)C1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1],-0.1296,0.669119927017,3.75297988400973 +97486,"CCC([NH3+])(CC)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F +",[C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][F][C][=C][Ring1][#Branch2][F],1.6122,0.641054690681,3.19420839894173 +236646,"O=C1/C(=C2\CCc3ccccc32)Cc2ccccc21 +",[O][=C][/C][=Branch1][=C][=C][\C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],3.8254,0.625627138176,2.19836075671133 +117173,"COc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],3.51422,0.699741753773,1.86452773698595 +52926,"C[C@H]1OCC[C@H]1C(=O)Nc1ccccc1C#CCCO +",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][C][O],1.784,0.83134699884,3.32987235050935 +79209,"O=C(NCc1ccc(F)cc1)NCC1CCN(c2cnccn2)CC1 +",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],2.3315,0.875238211612,2.16399686315241 +109516,"COC(=O)CCCN(C)C(=O)c1ccc(Br)o1 +",[C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1],2.0673,0.784823778152,2.25909768551949 +164001,"O=C(NCc1nnc2n1CCC2)C1c2ccccc2Oc2ccccc21 +",[O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],2.7783,0.787049603791,2.45767544350962 +29248,"COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1cc(Cl)cc(Cl)c1 +",[C][O][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],3.9393,0.686033544598,2.18366319260725 +25206,"Cc1noc([C@@H]2CCCC[NH+]2Cc2ccccc2)n1 +",[C][C][=N][O][C][Branch2][Ring1][C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C],1.68812,0.918108711609,4.24028496654295 +215942,"COc1cccc2cc(C(=O)NC[C@H](O)C3CCCCC3)c(=O)oc12 +",[C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1],2.4726,0.812247328842,2.73417337535169 +177919,"C[NH+](C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1 +",[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][C][C][Ring2][Ring1][Ring2],0.5146,0.881963732862,2.82729735036988 +214976,"CCN(CC)C(=O)[C@@H](C)Sc1nc(C)c(C)n1CC(C)C +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][Branch1][C][C][C],3.50494,0.706977317483,2.87242529275013 +33091,"Cc1[nH+]c[nH]c1CSCCNC(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2)C1 +",[C][C][NH1+1][=C][NH1][C][=Ring1][Branch1][C][S][C][C][N][C][=Branch1][C][=O][C@H1][C][NH2+1][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N],-0.69148,0.569500378474,4.85481645753704 +44189,"CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Cl)c1O +",[C][C][O][C][=C][C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][=C][Ring1][#C][C][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2][O],2.6139,0.776059990902,2.82969345874858 +227613,"O=C(NCc1ccco1)[C@H]1CSc2nccc(=O)n2C1 +",[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O],0.8746,0.862396783293,3.24523876021 +46650,"O=C(OCc1nc(C2CC2)cs1)[C@H]1CN(Cc2ccccc2)CCO1 +",[O][=C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N],2.9647,0.73616862486,2.90476020804437 +116568,"Cc1c(C(=O)N2CCC[C@H](CN3CCOCC3)C2)cnn1C(C)C +",[C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][C][=N][N][Ring2][Ring1][Ring2][C][Branch1][C][C][C],1.95682,0.849204585713,2.89491754911752 +232101,"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@@H]2C[C@@H]2c2ccccc2F)c(F)c1 +",[C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1],2.52442,0.627448692896,3.52095873709836 +95128,"Cc1c(C[S@@](C)=O)cccc1NCc1ccccc1-n1cccn1 +",[C][C][=C][Branch1][#Branch1][C][S@@][Branch1][C][C][=O][C][=C][C][=C][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1],3.67132,0.725091570896,2.93820410233413 +144688,"CCc1cccc(C(=O)NCc2nccn2Cc2ccccc2)c1O +",[C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][O],3.1294,0.71750199521,2.09880508233049 +222350,"O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@H]1CCn2cc[nH+]c2C1 +",[O][=C][Branch2][Ring1][=N][N][C][C][=C][C][=C][Branch1][P][N][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][=C][Ring1][S][C@H1][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Ring1][=Branch2],0.2959,0.756379389003,4.55349324130936 +12814,"C[C@@H](NC[C@@H](O)c1ccccc1)c1ccncc1 +",[C][C@@H1][Branch1][#C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],2.4658,0.84572508287,2.60084751832565 +8495,"CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O +",[C][C][O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][O],1.4478,0.612806843541,3.77787680139989 +54339,"Cc1cc(SCCCSCC#N)nc2ccccc12 +",[C][C][=C][C][Branch1][=Branch2][S][C][C][C][S][C][C][#N][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],4.2822,0.562902424338,2.54094404841962 +189852,"CS[C@H]1CC[C@@H](NC(=O)CN(CCc2ccccc2)C(C)=O)C1 +",[C][S][C@H1][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][C][Ring2][Ring1][Branch1],2.4779,0.832598413907,3.08552541560342 +227996,"CCc1nn(C)cc1NC(=O)N[C@H](Cc1ccccc1)c1cccs1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],4.1495,0.671591349439,2.88969469171138 +27296,"COc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc(OC)c1 +",[C][O][C][=C][C][Branch2][Ring1][#C][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N],3.6711,0.551177170821,2.3102713802183 +9502,"Cc1cccc(NC(=O)NCc2ccc(F)cc2)c1Cl +",[C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][Cl],4.10922,0.84493149988,1.75333502616067 +10339,"CC(C)(C)OC(=O)C1CCC(NS(=O)(=O)CC#N)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][#N][C][C][Ring1][=N],1.32988,0.799002240534,2.60857210888926 +218546,"CNc1cccc(CO[C@@H]2CCCC[C@H]2C)n1 +",[C][N][C][=C][C][=C][C][Branch1][N][C][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][Ring1][#C],3.2186,0.854877239273,3.03234813076166 +2984,"CCc1nn(C)cc1NC(=O)NCc1ccccc1OCCO +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O],1.6753,0.730382794017,2.37985977297383 +39146,"CCS[C@H]1CC[C@@H](NC(=O)c2ncccc2C(F)(F)F)C1 +",[C][C][S][C@H1][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C],3.5044,0.902742784981,3.38974599434109 +168878,"N[C@H](c1ccc(Cl)cc1)c1nc(-c2ccc(I)cc2)n[nH]1 +",[N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N],3.7778,0.62662711292,2.82756207596691 +246504,"O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)N1CCc2cc(F)ccc2C1 +",[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O],3.765,0.712557915296,2.24595741457035 +31080,"CCC[NH+]1CCC(NC(=O)N[C@H]2CCC[C@@H](S(C)(=O)=O)C2)CC1 +",[C][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],0.0987,0.678196232822,4.53252088527798 +44707,"O=C(NCCC1=CCCCC1)N1CCN(C(=O)c2ccncc2)CC1 +",[O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C],2.4395,0.854671414747,2.28691087790478 +132755,"Cc1ccccc1OC(=O)[C@@H]1CCCN1S(C)(=O)=O +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],1.32442,0.626729632668,2.5174463931421 +189131,"Cn1c(SCC(=O)N/N=C/c2ccc3c(c2)OCO3)nnc1-c1ccccc1 +",[C][N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4532,0.391515931208,2.26878352965328 +191136,"CCN(CC)C(=O)CSc1nc2ccc(C)cc2cc1C +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C],3.81214,0.763267509272,2.24304733396002 +151995,"CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccn4)nc3c2[C@@H]1c1ccco1 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][O][C][=Ring1][#C][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][O][Ring1][Branch1],3.1407,0.472259494156,3.36926357580609 +2212,"CCOc1cc(C[NH+]2CCN(C3CC3)C(=O)C2)cc(Cl)c1OC +",[C][C][O][C][=C][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][C][O][C],1.1368,0.855689276581,3.9079914015855 +133316,"COC[C@H](O)C[NH2+][C@H](c1ccccc1Cl)C(C)C +",[C][O][C][C@H1][Branch1][C][O][C][NH2+1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][C],1.6078,0.799116032633,3.99114564053311 +210598,"O=C(NCC(F)(F)F)[C@H]1CCCN(C(=O)c2ccon2)C1 +",[O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][=N],1.2053,0.921492084578,2.92945703617911 +38729,"CN1/C(=C\C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)C(C)(C)c2ccccc21 +",[C][N][/C][=Branch2][Ring1][=C][=C][\C][=C][\C][=Branch1][C][=N][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring1][=Branch2][=N][C][Ring1][=C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],4.02237,0.673191404026,3.2595550870519 +62536,"O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)[C@H]1CCCN1S(=O)(=O)c1cccs1 +",[O][=C][Branch2][Ring1][=N][N][C][=N][N][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring1][S][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],2.2849,0.57578065089,3.09549955276939 +20942,"CC1=CC[C@]2(CO)CO[C@@H](C(C)(C)CO)[C@H]1C2 +",[C][C][=C][C][C@][Branch1][Ring1][C][O][C][O][C@@H1][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C@H1][Ring1][#C][C][Ring1][=N],1.7387,0.744382501435,5.31985131717071 +210783,"COc1ccc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][Ring1][#C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N],4.0515,0.690718716264,2.95939195776896 +171155,"CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)s1 +",[C][C][C][=N][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=N][S][Ring2][Ring1][Branch1],2.0226,0.849122074669,2.55434498389195 +96399,"CCS[C@H]1CCCCN(C(=O)N[C@@H]2CCCn3nc(CC)nc32)C1 +",[C][C][S][C@H1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][N][=C][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][Ring1][O][C][Ring2][Ring1][Branch1],2.9926,0.896430594125,3.71632778544132 +242105,"COc1ccccc1[C@H](NC(=O)NCc1nc(C)c(C)o1)C(C)(C)C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],3.88664,0.833802573509,2.95266109442632 +246130,"COCc1ccc(CN2CCN(C(=O)CC3CCCCC3)CC2)cc1 +",[C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],3.4476,0.77557674715,1.95811403912712 +1939,"CCc1nc2n(n1)CCC[C@@H]2N[C@H]1CCN(C2CC2)C1=O +",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C@H1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=O],1.0283,0.911422811415,3.71478612696709 +89927,"O=C(N[C@H]1CC2(CCOCC2)Oc2ccccc21)C1CC[NH2+]CC1 +",[O][=C][Branch2][Ring1][=Branch2][N][C@H1][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][C][NH2+1][C][C][Ring1][=Branch1],1.149,0.865240374994,4.31041511050913 +43587,"CN(CC1CC[NH+](C)CC1)[C@]1(C[NH3+])CSCC(C)(C)C1 +",[C][N][Branch1][=N][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C@][Branch1][Ring1][C][NH3+1][C][S][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2],-0.0133,0.788093392599,5.47962390127583 +246401,"COc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#C],2.4187,0.698173263974,2.82397691428874 +20267,"Cc1ccc(C)c(S(=O)(=O)NCc2nc(-c3cccs3)no2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1],2.89344,0.759164540133,2.26448296824011 +128231,"O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 +",[O][=C][Branch1][S][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][N][C][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],-0.4455,0.737552789295,2.94068891630307 +92934,"CC(C)[C@@H]1C(=O)NCCN1C(=O)c1ccc(Br)cc1O +",[C][C][Branch1][C][C][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O],1.7513,0.867611769333,2.93986245605439 +163235,"N#Cc1ccc(OC2CCC(NC(=O)NC(C3CC3)C3CC3)CC2)nc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][S][O][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][Ring1][P][N][=C][Ring2][Ring1][Branch2],3.13108,0.810580028579,2.70297439590857 +195626,"COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)Nc1ccc(Cl)cc1 +",[C][O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][C][=C][Ring2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],5.4221,0.424798015741,2.17356803926673 +42010,"C/[NH+]=C(/NCCc1c[nH]c2ccc(OC)cc12)N1C[C@@H]2CC=CC[C@H]2C1 +",[C][/NH1+1][=C][Branch2][Ring1][Branch1][/N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][N][C][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2],1.273,0.445955852962,3.99112673284068 +196253,"CC(C)[C@@H](O)CCNC(=O)NCc1cccc2ccccc12 +",[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.046,0.758895696676,2.45347977798205 +66890,"N#Cc1csc(C(=O)OCc2ccnc(Cl)c2)c1 +",[N][#C][C][=C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][S],3.02518,0.632416180869,2.55946972463445 +103164,"O=C(CCc1ccsc1)N1CCC(OCc2cccnc2)CC1 +",[O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C],3.2835,0.802280649936,2.27203366437655 +95859,"CCN(CC)c1ccc([C@H]2[NH2+]CCc3[nH]cnc32)c(O)c1 +",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=C][C@H1][NH2+1][C][C][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][=Branch2][C][Branch1][C][O][=C][Ring1][S],1.1704,0.800369907711,4.09431899904384 +30417,"CCCc1nc(N2CCC([NH+]3CCCCC3)CC2)c2cnn(C)c2n1 +",[C][C][C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],1.3534,0.92047908312,3.74787357548117 +186125,"N#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H]2c2ccncc2)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],2.56408,0.833635489624,2.77473921939098 +153823,"COc1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1OC +",[C][O][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch2][O][C],3.9483,0.544890210662,3.57535646984847 +128763,"CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)Cc2ccccc2[N+](=O)[O-])CC1 +",[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][O],2.6903,0.542035182544,2.12822789624209 +73665,"NC(=O)CN1CCC=C(C[NH+]2CCC[C@@H](NC(=O)N3CCCC3)C2)C1 +",[N][C][=Branch1][C][=O][C][N][C][C][C][=C][Branch2][Ring1][Branch2][C][NH1+1][C][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=C][C][Ring2][Ring1][Branch1],-1.0435,0.582347990339,4.39795951194233 +230161,"Cc1ccc(OC[C@H]2CC[NH2+]C2)c(C(C)(C)C)c1 +",[C][C][=C][C][=C][Branch1][#Branch2][O][C][C@H1][C][C][NH2+1][C][Ring1][Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P],2.25462,0.874046049778,3.75189880460358 +66676,"O=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12 +",[O][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],4.2646,0.635071644646,1.90877397848955 +233104,"O=C(/C=N/OCc1ccccc1)Nc1ccc(F)cc1F +",[O][=C][Branch1][=N][/C][=N][/O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.1059,0.670581055502,2.10471208197063 +130093,"CCN[C@@]1(C(=O)OC)CC[C@H](Oc2ccc(CC)cc2)C1 +",[C][C][N][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][C],2.7016,0.815038733848,3.1448881739032 +8125,"O=C(C[C@@H]1CCCO1)NCCCO +",[O][=C][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][O],0.0541,0.614589847593,2.53069833028369 +16953,"[NH3+]Cc1ccc(C(F)(F)F)nc1N1CCO[C@@H]2CCC[C@@H]21 +",[NH3+1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][N][C][C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2],1.6,0.910585955586,3.97382924300359 +188139,"CN(C)c1[nH+]c(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)o1 +",[C][N][Branch1][C][C][C][=NH1+1][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1],0.71818,0.841162666243,3.19825135602622 +204728,"Cc1ccc(Nc2cccc(C(=O)O[C@H](C)[C@@H]3CCOC3)c2)nn1 +",[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][S][N][=N][Ring2][Ring1][#Branch1],3.11042,0.839838419165,3.20699400617711 +236546,"COc1cc(OC)c(C(=S)NCc2ccccc2)cc1OC +",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#C][C][=Branch1][C][=S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C],3.1777,0.816767572353,1.94833278646716 +6617,"Cc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)o1 +",[C][C][=C][C][=C][Branch2][Ring1][N][/C][=C][\N][=C][Branch1][P][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][O][C][Ring1][#C][=O][O][Ring2][Ring1][=Branch1],3.49412,0.362544031887,2.52749698451229 +181112,"C[NH+](C)CCN(Cc1cccnc1)C(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1 +",[C][NH1+1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2],-1.1967,0.618433332238,4.79086315208636 +178216,"C[C@@H](CNC(=O)Cc1cnn(-c2ccccc2)c1)c1ccccc1 +",[C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.3347,0.74351028933,2.40319961117311 +196060,"CC[NH2+][C@@H]1CCC[C@@H]1c1cscc1Br +",[C][C][NH2+1][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=C][S][C][=C][Ring1][Branch1][Br],2.73,0.868854318095,4.94909847684244 +178559,"CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(C(C)C)c3ccccc32)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][C][C@@][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],3.3009,0.795295046563,2.66789025269071 +233680,"CCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)cc1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C],2.3526,0.816474322785,2.2904955551164 +59450,"NS(=O)(=O)Nc1cccc(NC(=O)N[C@@H]2CCOC2)c1 +",[N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][#C],0.2124,0.650275170867,2.70018397620091 +108402,"COc1ccccc1S(=O)(=O)NC[C@H]1C[NH+]2CCN1CC2 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1],-1.4438,0.739532611563,4.65994996711721 +216390,"N#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCCC2 +",[N][#C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][S][C][=C][Ring2][Ring1][Ring1][C][C][C][C][C][Ring1][#Branch1],2.05638,0.623712860884,2.50580890734308 +77891,"COc1ccc(F)cc1C(=O)OCC(=O)NC1CCCCC1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],2.44,0.848333824624,1.85023278646715 +249193,"COC(=O)C[C@@H](NC(=O)c1ccco1)c1cccs1 +",[C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],2.3753,0.853676118421,2.61246739905926 +104856,"COc1cc(F)c([C@H](C)[NH2+]Cc2ccc(-n3ccnc3)nc2)cc1OC +",[C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][NH2+1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C],2.2482,0.705964126014,3.58372112587159 +16638,"CCC(=O)c1ccc(F)c(F)c1 +",[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.5575,0.621885882006,1.71598867679245 +133345,"CN1CCCc2cc(/C=C/C(=O)OCC(=O)N3CCCC3=O)ccc21 +",[C][N][C][C][C][C][=C][C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2],1.7744,0.620736548272,2.4670161332514 +204149,"C[C@H]1C[C@@H](C)CN(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)C1 +",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][N][Ring1][Branch2][C][Ring2][Ring1][#Branch1],3.8199,0.801111944465,3.18458944370519 +132914,"COc1ccc(NC(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],3.2162,0.864542394991,2.41218574522309 +2680,"OC[C@H]1C[NH+](Cc2ccccc2)CCC12OCCO2 +",[O][C][C@H1][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][O][C][C][O][Ring1][Branch1],-0.1732,0.821983481723,4.91204050998978 +33074,"Cc1cc(C)c(NC(=O)C(=O)NC[C@H]2CCC[C@@H]2O)c(C)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],1.82756,0.750547582594,2.93787201756783 +43385,"C[C@H]1[NH2+]CC[C@@H]1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1 +",[C][C@H1][NH2+1][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],-1.9745,0.656607500917,5.45664254606523 +49966,"CO[C@H](C)c1nc(C[S@](=O)CCc2scnc2C)cs1 +",[C][O][C@H1][Branch1][C][C][C][=N][C][Branch1][S][C][S@][=Branch1][C][=O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][=C][S][Ring1][S],3.10682,0.772615213537,3.99960126895932 +135793,"O=C(NCC1CCN(c2ncnc3ccccc23)CC1)c1cccc(Cl)c1 +",[O][=C][Branch2][Ring1][O][N][C][C][C][C][N][Branch1][#C][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.9296,0.719593090434,2.07087338150696 +8332,"COC(=O)CN(C(=O)[C@@H]1CC[C@@H](C[NH3+])O1)C(C)C +",[C][O][C][=Branch1][C][=O][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1][C][Branch1][C][C][C],-0.8141,0.684697187273,4.0381737017576 +227712,"Cc1ccc(OCc2cccc(C(=O)Nc3cccnc3C)c2)cn1 +",[C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=N][Ring2][Ring1][Branch2],3.92474,0.742597573384,2.03694162079203 +109327,"CO[C@]1(C)C[C@@H](NC(=O)Nc2c(F)cc(F)cc2F)C1(C)C +",[C][O][C@][Branch1][C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Ring2][Ring1][C][Branch1][C][C][C],3.429,0.878898700828,3.60248143401345 +244492,"CC1(C)[C@@H]([NH2+]C2CCC(O)CC2)[C@H]2CCO[C@@H]21 +",[C][C][Branch1][C][C][C@@H1][Branch1][=N][NH2+1][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C@H1][C][C][O][C@@H1][Ring1][Branch1][Ring1][S],0.6668,0.758259262804,4.9492121467562 +188462,"CCOC(=O)C1CCC([NH+]2CCCC[C@H]2c2ncon2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][S][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][=C][O][N][=Ring1][Branch1][C][C][Ring1][P],1.3014,0.858811492102,4.6792184117986 +4606,"O=C(CS)Nc1ccccn1 +",[O][=C][Branch1][Ring1][C][S][N][C][=C][C][=C][C][=N][Ring1][=Branch1],0.9499,0.654937703395,2.1125834628481 +162180,"CCN(CC)C(=O)c1ccc(NC(=O)N(C)CC[C@@H](C)O)cc1Cl +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C@@H1][Branch1][C][C][O][C][=C][Ring1][S][Cl],3.0566,0.779923953238,2.71153707683245 +201219,"Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(N2CCCC2)cc1 +",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O],3.76962,0.807293174317,1.93534137702171 +95549,"CNC(=S)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O +",[C][N][C][=Branch1][C][=S][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][Ring1][=N][=O],2.9721,0.390804259918,2.89093125947803 +94884,"Cc1cnccc1CCN[C@H](C)c1ccc(C)c([N+](=O)[O-])c1 +",[C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],3.49994,0.639788531323,2.71611697035076 +218086,"Cc1cccn2cc(C[S@](=O)[C@H](C)C(=O)NCc3ccccc3)nc12 +",[C][C][=C][C][=C][N][C][=C][Branch2][Ring1][Branch2][C][S@][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2],2.59632,0.737190615414,3.25552551952629 +30987,"C[NH2+]C[C@@H](Cc1cnc(C)s1)c1ccc(F)cc1 +",[C][NH2+1][C][C@@H1][Branch1][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.11012,0.88478560037,3.67241894939996 +67274,"Cc1ccc(C)c(-c2csc(NC(=O)c3ccnn3C)c2C#N)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][=C][Ring1][=C][C][#N][=C][Ring2][Ring1][#Branch1],3.88942,0.762839375599,2.57216116219897 +110286,"CCc1ccc([C@@H]2OCC[C@H]2CO)o1 +",[C][C][C][=C][C][=C][Branch1][#Branch2][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][O][O][Ring1][N],1.9119,0.807415873692,3.61928616915013 +195718,"CC(=O)[C@H](C)SCc1nc2ccccc2c(=O)[nH]1 +",[C][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],2.1338,0.919892833433,2.80201111229589 +64500,"C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 +",[C][C@@H1][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Ring2][Ring1][C][C][Ring1][S][=Ring1][#Branch2],0.5966,0.780863201792,3.61295732784926 +116296,"C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc1nc2c(s1)C(=O)CCC2 +",[C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2],3.0757,0.831235182383,2.88445094848279 +102936,"CN(CCc1ccccn1)C(=O)c1ccc2ccccc2c1 +",[C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],3.5495,0.718439548733,1.86360388603291