diff --git "a/benchmarks/open_generation/MolOpt/MR/test_raw.csv" "b/benchmarks/open_generation/MolOpt/MR/test_raw.csv"
new file mode 100644--- /dev/null
+++ "b/benchmarks/open_generation/MolOpt/MR/test_raw.csv"
@@ -0,0 +1,10001 @@
+index,smiles,selfies,logP,qed,SAS
+81623,"O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccccc1OCc1ccccc1
+",[O][=C][N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][/C][Ring1][=N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.3804,0.48532782682,2.16047316327947
+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
+218124,"CN(CC[NH+](C)C)Cc1ccc([N+](=O)[O-])c(NN)c1
+",[C][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][Ring1][N][N][=C][Ring1][O],-0.5433,0.365098579337,3.43847247293628
+97332,"O[C@H](COc1ccc2ccccc2c1)CN1CC[NH2+]CC1
+",[O][C@H1][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][C][C][NH2+1][C][C][Ring1][=Branch1],0.4585,0.857233597573,3.40165785760463
+78292,"COC[C@@H](C)Cn1c(N)nc2cc(C)cnc21
+",[C][O][C][C@@H1][Branch1][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][Ring1][O],1.60442,0.879963549702,3.08990582297268
+153626,"CCc1nc(=O)n([C@H]2CCCOC2)c(CC)c1CC(=O)[O-]
+",[C][C][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][C][Branch1][Ring1][C][C][=C][Ring1][#C][C][C][=Branch1][C][=O][O-1],0.012,0.785181247447,3.80954722185551
+79721,"Cc1ccc(/C=C/C(=O)N2CCC[C@@H]2C[C@@H](C)O)o1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][O][Ring2][Ring1][C],2.36312,0.849111596307,3.29560145005943
+58635,"C[C@@H](Sc1nnc(-c2cccc(F)c2)n1C)C(=O)Nc1nccs1
+",[C][C@@H1][Branch2][Ring1][#Branch1][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],3.197,0.694471993387,2.71438406495463
+247392,"Cc1ccc(O)c(CN2CCN(C(=O)Cc3ccccc3C)CC2)c1
+",[C][C][=C][C][=C][Branch1][C][O][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][C][Ring1][S][=C][Ring2][Ring1][Branch2],2.89594,0.924528042096,1.95141851678336
+242687,"CC(C)NC(=O)c1ccc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][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],2.2612,0.803185607736,2.5609410001974
+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
+27457,"COc1ccccc1NC1CC[NH+](Cc2csc(NC(C)=O)n2)CC1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][NH1+1][Branch1][P][C][C][=C][S][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=N][Ring1][=Branch2][C][C][Ring1][S],1.7695,0.738952797467,3.34821854386895
+156145,"CC/C=C(\C)[C@@H](O)[C@H](C)C(N)=O
+",[C][C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][Branch1][C][N][=O],0.825,0.62495499749,3.74454483717352
+172830,"CN(CCS(C)(=O)=O)C(=O)Nc1cccc(C(=O)[O-])c1
+",[C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],-0.4416,0.82307464275,2.63981739190813
+227396,"COC(=O)c1cc(-c2ncccc2C(=O)[O-])cs1
+",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][S][Ring1][=C],0.9602,0.780807813085,2.82314865676114
+47232,"COC(=O)c1ccc(F)c(F)c1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],1.7514,0.607516142876,1.51544011910014
+60488,"COc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)(=O)C3)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][S][C][=C][Ring2][Ring1][#Branch2],2.87002,0.725486180955,2.40271991077756
+230044,"C[NH2+][C@@H](Cc1cccc(F)c1F)c1ccc(OC)cc1Br
+",[C][NH2+1][C@@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Br],3.2129,0.860563893344,3.43317056403057
+166406,"O=C(CNc1ccc(Cl)c(Br)c1)Nc1ccc(F)cc1
+",[O][=C][Branch1][P][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.2922,0.821513007291,1.82764189429254
+208558,"Cc1cc([C@H]([NH3+])[C@@H]2COc3ccccc32)ccc1F
+",[C][C][=C][C][Branch2][Ring1][C][C@H1][Branch1][C][NH3+1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Ring1][P][F],2.59332,0.880541343445,3.53164503980302
+167661,"O=C([O-])[C@H]1SC=C[C@@H]1S(=O)(=O)NCCC1=c2ccccc2=[NH+]C1
+",[O][=C][Branch1][C][O-1][C@H1][S][C][=C][C@@H1][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2],-3.3918,0.56839306867,5.25479168779278
+85190,"Cc1cccc(CC(=O)N2CCC3(CCC(=O)N([C@H](C)C(=O)[O-])C3)CC2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Ring1][N][C][C][Ring1][P][=C][Ring2][Ring1][#Branch2],0.90712,0.799672979295,3.70691364213828
+238258,"CC[C@H]1CN(C(=O)NCCNC(=O)CC2CCCC2)C[C@H](C)O1
+",[C][C][C@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1],1.8918,0.737297268469,3.17116281205313
+81940,"C=C(Cl)Cc1ccc(CC)cc1
+",[C][=C][Branch1][C][Cl][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2],3.544,0.651915567731,1.95990519777147
+83052,"COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)Cc1cccc(Cl)c1
+",[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.7305,0.865774347081,2.7287291126255
+13621,"CC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccccc4F)c(C)c(C)n23)n(C)c1=O
+",[C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][P][Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O],2.04454,0.532184245082,3.22761355457076
+215315,"C[C@@H](C(=O)N1CCC(NC(N)=O)CC1)c1ccc2ccccc2c1
+",[C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.6026,0.907415668745,2.59158089753381
+3601,"Cc1ccc(CC(=O)N2CCC[C@H](C(=O)NCC(F)(F)F)C2)s1
+",[C][C][=C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C][S][Ring2][Ring1][=Branch1],2.51612,0.907697962706,2.80290877795913
+57157,"CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring2],5.231,0.652110346912,3.44686928844369
+36305,"O=S(=O)(/N=C(\[O-])c1scnc1C1CC1)c1ccc2ccccc2c1
+",[O][=S][=Branch1][C][=O][Branch2][Ring1][C][/N][=C][Branch1][C][\O-1][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.6695,0.528746824546,2.96991402570947
+184131,"CCOC(=O)[C@]1(C)CCN(c2cncc(-n3ccnc3C)n2)C1
+",[C][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][Ring1][N][C][Ring2][Ring1][C],1.75022,0.806426412359,3.31416095040207
+224408,"COc1ccccc1N1/C(=N/C(=O)Cc2cccs2)S[C@H]2CS(=O)(=O)C[C@H]21
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/C][=Branch1][=C][=N][/C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring1],2.6008,0.751852088122,3.41050963720411
+240045,"Cc1nc(-c2cccc(Cl)c2)nc(NC2CC[NH2+]CC2)c1C
+",[C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C],2.55154,0.912682135303,3.26644203850544
+21226,"O=C(Nc1cccc(F)c1)N(Cc1ccncc1)Cc1cccnc1
+",[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1],3.85,0.745416621137,2.04478527200383
+115175,"CC(=O)N(C)Cc1cccc(NC(=O)c2ccc(-n3cccc3)nc2)c1
+",[C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][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][Ring2][Ring1][Ring2],3.1029,0.760568513493,2.21674799258216
+31816,"CCS(=O)(=O)C[C@@H](C)N(C)Cc1cccs1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1],2.0031,0.789826442408,3.01243759277932
+136141,"Nc1ccc(OC[C@H]2CSc3ccccc32)c(Cl)c1
+",[N][C][=C][C][=C][Branch1][S][O][C][C@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][C],4.1905,0.82743940725,2.85621718926905
+23846,"CC(=O)c1c[nH]c(C(=O)NCc2csc3ccccc23)c1
+",[C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C],3.362,0.711732257688,2.28448362043217
+189650,"CC1(C)[C@@H]2CC[C@@]1(C)[C@@](C#N)(Nc1ccccc1)C2
+",[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@@][Branch1][Ring1][C][#N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S],4.20708,0.823884486493,4.58622965285606
+172272,"CS[C@@H]1CCC[C@@H]1NC(=O)c1cc(NC(=O)C(C)(C)C)ccc1F
+",[C][S][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][F],3.8242,0.83904343582,3.18383335786221
+79876,"Cc1ccc([C@H]2CSCC[NH+]2C2CCN(C(N)=O)CC2)o1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][C][S][C][C][NH1+1][Ring1][=Branch1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][O][Ring2][Ring1][Ring2],0.80392,0.863096476209,4.72146612696709
+224183,"COC(=O)c1sccc1N/C=C(\C#N)S(=O)(=O)C(C)(C)C
+",[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][/C][=C][Branch1][Ring1][\C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],2.52488,0.672653827069,2.96224278127133
+133583,"Ic1ccccc1OCc1nnc(-c2cccs2)o1
+",[I][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2],3.9817,0.616593763387,2.25346350396408
+33389,"CCS[C@@H]1CC[C@H](NC(=O)Nc2ccccc2-n2nc(C)nc2C)C1
+",[C][C][S][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1],3.67984,0.830861644296,3.3573493548459
+216520,"C[C@@H](C(=O)Nc1ccnn1C1CCCC1)n1c(=O)oc2ccccc21
+",[C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.1058,0.780938581917,2.89403315324985
+98246,"CC(C)C1CCC([NH+]2CCN(CC(=O)N3CCNC3=O)CC2)CC1
+",[C][C][Branch1][C][C][C][C][C][C][Branch2][Ring1][Branch2][NH1+1][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1],-0.0465,0.778943543591,3.82370452344703
+142332,"COc1ccccc1[C@H](C)NC(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.8739,0.793030624839,2.73503428569798
+119516,"C[C@H]1C[C@H]1C(=O)N1CCC[C@H](c2nn(C)cc2-c2ccnc(N3CCCC3)n2)C1
+",[C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][N][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][Ring2][Ring1][#Branch1],2.8393,0.792092193459,3.64803028486133
+9173,"Cc1ccc(-n2nnnc2SCC(=O)N[C@H](C)c2cccc3ccccc23)c(C)c1
+",[C][C][=C][C][=C][Branch2][Ring1][P][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=N],4.40184,0.450757565687,2.63125778344288
+103048,"COCCn1ccc2ccc(NC(=O)N3C[C@H]4CCC[NH+]4C[C@H]3C)cc21
+",[C][O][C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C@H1][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1],1.571,0.880671731518,4.45963440053315
+239265,"CC(C)CN(C)C(=O)Nc1cccc(Cl)c1Oc1cccnc1
+",[C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1],4.647,0.827889688837,2.2996174172046
+202950,"COc1ccc2c(-c3ccccc3)cc(SCC(=O)NCc3ccco3)nc2c1
+",[C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],4.9119,0.424387077223,2.21275940115924
+183054,"Cc1cc(N)n(-c2cc(NC[C@@H]3CC[C@H](C(=O)N(C)C)O3)ncn2)[nH+]1
+",[C][C][C][=C][Branch1][C][N][N][Branch2][Ring1][P][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][=N][Ring2][Ring1][C][NH1+1][=Ring2][Ring1][Branch2],0.01972,0.811527917953,4.47955385260167
+199159,"C[C@@H](CCCO)NC(=O)NCc1ccc(Cl)cc1Cl
+",[C][C@@H1][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],2.9536,0.749389423047,2.47579876000601
+143732,"O=C([O-])[C@@H]1[C@H]2C[C@H](c3ccccc3)[C@H](O2)[C@@H]1C(=O)[O-]
+",[O][=C][Branch1][C][O-1][C@@H1][C@H1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring2][O][Ring1][O][C@@H1][Ring1][=N][C][=Branch1][C][=O][O-1],-1.3265,0.709668134446,5.23912379093896
+192744,"O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)nc1
+",[O][=C][Branch2][Ring1][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],2.963,0.55648279779,1.88370340933747
+27147,"CC[C@H](CO)NC(=O)C(=O)Nc1cccc(C#N)c1
+",[C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],0.38388,0.696777202182,2.59515793160364
+130420,"C[C@H](NC(=O)[C@@H]1CCCO1)c1nc2ccccc2[nH]1
+",[C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1.9191,0.889804649673,2.91521739411538
+164543,"N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)COc2ccccc2F)CC1
+",[N][#C][C][N][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][C][=Ring1][S][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][P],3.49158,0.365616121204,2.69082898586625
+91080,"COC[C@H](C)NC(=O)Nc1ccc2nc(C)oc2c1
+",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.29262,0.888489087232,2.65884199993009
+170547,"Cc1ccc2nc(CCl)n([C@H]3CCC(=O)N(C)C3)c2c1
+",[C][C][=C][C][=C][N][=C][Branch1][Ring1][C][Cl][N][Branch1][#C][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][C][Ring1][#C][=C][Ring2][Ring1][Ring1],2.87682,0.791902018263,3.00028452565146
+143937,"Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
+",[C][C][=C][C][=C][Branch1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],3.91686,0.608050781384,2.27026139537555
+204776,"C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O
+",[C][C@][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C][C][Ring2][Ring1][=C][=O],4.1786,0.57515297305,2.98523742531868
+151756,"C#CCNCC(=O)N1CCN(Cc2ccsc2)CC1
+",[C][#C][C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N],0.6151,0.644540597437,2.47605845401403
+196903,"CCc1ccc(N2C[C@H](C(=O)Nc3c(C)cc(C)nc3Cl)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][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][Cl][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],3.90584,0.801344880369,2.68690756038302
+149650,"Cc1ccncc1NC(=O)N1CC=C(c2ccccc2Cl)CC1
+",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N],4.36462,0.852553743123,2.30330690584097
+58733,"Cc1ccc(C(F)(F)F)cc1NC(=O)C[C@H]1OC(=O)c2ccccc21
+",[C][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@H1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],4.25412,0.808770578706,2.63286735057426
+187015,"Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C],2.45852,0.610662348005,2.09768036738805
+179194,"CC(=O)c1ccnc(Oc2ccc(C#N)cc2)c1
+",[C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring1][#C],2.94818,0.763867289958,2.00859642146703
+87021,"O=C(NCCCn1cc[nH+]c1)c1cc(C2CC2)[nH]n1
+",[O][=C][Branch1][N][N][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2],0.7228,0.763772308567,3.58957369876927
+206317,"CCOc1ccc(C2=CCN(Cc3nncn3C)CC2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][N][Branch1][#Branch2][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],2.5031,0.849431690074,2.3988615783406
+24229,"CC(C)OC(=O)C[NH+]1CCC[C@@H]1c1cccc(N(C)C)c1
+",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2],1.424,0.841913084027,4.33948233386364
+213499,"C[C@@H]1CN([C@@H]([C@@H](C)[NH3+])C(F)(F)F)C[C@@H]1C
+",[C][C@@H1][C][N][Branch1][P][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][NH3+1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][=N][C],1.1355,0.759850655662,4.78487660658901
+97781,"CC(=O)N1CCc2c(O)nc([C@@H]3CCCCN3C(=O)Cc3ccc(F)cc3)nc2C1
+",[C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][O][N][=C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O],2.5222,0.835996359175,3.10903538420054
+208374,"C[C@H]1CN(C(C)(C)CNC(=O)CS(=O)(=O)C2CCCC2)C[C@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1],1.3478,0.78217607015,3.55541513301014
+202307,"C[C@@H]([NH2+]C[C@@H]1CCCN(c2ncccn2)C1)c1ccc(F)cc1N(C)C
+",[C][C@@H1][Branch2][Ring1][Branch1][NH2+1][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C],2.2227,0.862525539531,3.92599530161188
+79858,"COc1ccc2[nH]cc(C(C)=O)c(=O)c2c1
+",[C][O][C][=C][C][=C][NH1][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][Ring1][=C],1.7393,0.785184432925,1.94743099283085
+59674,"Cc1ccc(-n2nnc(C(=O)N3CCC[NH+](C(C)C)CC3)c2C)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][S][N][N][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2][=C][Ring1][P][C][C][=C][Ring2][Ring1][Branch2],1.02334,0.91879317618,3.69373342797512
+42863,"CC[C@@H](C)[NH2+][C@H]1C=C[C@@H](C(=O)[O-])C1
+",[C][C][C@@H1][Branch1][C][C][NH2+1][C@H1][C][=C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2],-0.9571,0.59918182393,5.81528940833106
+105090,"C[C@H](CNC(=O)Nc1ccccc1N1CC[NH+](C)CC1)N(C)c1ccccc1
+",[C][C@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6677,0.718275081715,3.54791907712048
+114462,"COc1ccccc1C(=O)N1CC[NH+](Cc2c[nH]c3ccccc23)CC1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S],1.7174,0.758612762631,3.06126977286447
+147504,"Cc1nc(CCNC(=O)C(=O)Nc2ccnn2C(C)(C)C)sc1C
+",[C][C][N][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring2][Ring1][=Branch1][C],2.00884,0.830676125962,2.79745363239238
+156815,"Cc1ccn2c(CN3CCOC4(CCOCC4)C3)cnc2c1
+",[C][C][C][=C][N][C][Branch2][Ring1][Ring1][C][N][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][=C][N][=C][Ring1][P][C][=Ring2][Ring1][Branch1],2.02412,0.854743768045,3.37700370621262
+649,"O=C(NCc1ccnc(OCC(F)F)c1)NCc1cscn1
+",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O][N][C][C][=C][S][C][=N][Ring1][Branch1],2.1814,0.819256581018,2.66099808246148
+203153,"COc1ccc(-c2nc(-c3ccc(CCNS(C)(=O)=O)s3)cs2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][S][Ring1][N][=C][S][Ring1][P][C][=C][Ring2][Ring1][#Branch1],3.6389,0.64689565616,2.30570454061868
+146690,"CS(=O)(=O)Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][=C][Ring1][#C],2.5741,0.880788822267,2.22104111007675
+37155,"COc1ccc2cc(CNC(=O)/C=C/c3cnc4ccccc4n3)ccc2c1
+",[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],4.1212,0.517186080171,2.2041490080773
+10231,"CC(C)(NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc([N+](=O)[O-])cc1
+",[C][C][Branch1][C][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.5136,0.683315090767,4.27022576344186
+119306,"C[C@H](C[NH+]1CCCCC1)NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1
+",[C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],0.04658,0.734890973065,3.97117672467842
+4536,"COC(=O)CCOc1ccc(NC(=O)N2C[C@@H](C)CC[C@H]2C)cc1
+",[C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][C][=C][Ring1][P],3.2808,0.825030597779,2.80367761821724
+19784,"NC(=O)c1ccc(C[NH+]2CCCC[C@H]2C2OCCO2)cc1
+",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C],0.0958,0.848720236356,4.27682159985485
+179229,"N#Cc1ccc(CS(=O)(=O)/N=C(\[O-])C2CC=CC2)cc1
+",[N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C],1.11308,0.477373873499,3.20024574044638
+200570,"CCCc1nc(C(=O)N2CCC[NH+]3CCC[C@@H]3C2)n[nH]1
+",[C][C][C][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][#Branch2][=N][NH1][Ring1][P],-0.3496,0.822803719186,4.80044336823935
+229257,"CCCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(CCO)CC1
+",[C][C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],1.39084,0.807924884547,2.16808245433967
+248081,"CCOCCC(=O)N(C)[C@@H](C)c1ccncc1
+",[C][C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.0276,0.713097009448,2.64540893262898
+176734,"CCn1ccnc(N[C@H](C)CCC[NH3+])c1=O
+",[C][C][N][C][=C][N][=C][Branch1][#Branch2][N][C@H1][Branch1][C][C][C][C][C][NH3+1][C][Ring1][=N][=O],0.0857,0.739536270955,3.65737182598797
+43020,"O=C([O-])/C=C\C(F)(C(F)(F)F)C(F)(F)F
+",[O][=C][Branch1][C][O-1][/C][=C][\C][Branch1][C][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],1.1254,0.541734066306,3.7796985034193
+208245,"COc1ccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c(C(=O)[O-])c1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][#C][/C][=C][/S][C][=Branch1][C][=S][N][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][O][O][C],1.162,0.465722388211,2.89505809274267
+214260,"Cc1nnc([C@H](C)N(C)OCc2ccccc2)o1
+",[C][C][=N][N][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][N][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P],2.50262,0.758809350332,3.0530804878615
+176652,"O=C1C[C@@H]([C@H]2CCCCC2=[N+]2CCCCC2)C(=O)N1c1ccc(N2CCOCC2)cc1
+",[O][=C][C][C@@H1][Branch1][P][C@H1][C][C][C][C][C][Ring1][=Branch1][=N+1][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N],3.2303,0.543627716304,3.56866178917366
+202759,"O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1ccc(Cl)cc1
+",[O][=C][C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][=C][N][Ring1][=C][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.1759,0.492272662132,2.48674183409035
+110773,"COc1ccc(CS[C@@H](C)C(C)=O)c(Cl)c1
+",[C][O][C][=C][C][=C][Branch1][N][C][S][C@@H1][Branch1][C][C][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][=C],3.5593,0.788452431396,2.56509090226054
+158548,"Cc1noc(C)c1CN1C[C@@H]2CC[C@H](C1)N(Cc1[nH+]ccn1C)C2
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][Ring1][=C],1.54044,0.861193517481,5.04112912140768
+87394,"N#Cc1c([O-])n(Cc2ccccc2)c2ccccc2c1=O
+",[N][#C][C][=C][Branch1][C][O-1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],1.99508,0.721596970722,2.3913828512014
+143492,"Cc1cnc(C[NH+]2CCC[C@H](NC(=O)C(C)C)C2)o1
+",[C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][N][O][Ring2][Ring1][C],0.30252,0.843159030016,4.64282960680835
+22144,"CC(C)c1cc(C(=O)NC[C@](C)(O)CN2CCOCC2)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][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],2.1712,0.816689722803,2.87288206919463
+156515,"O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCC[C@H]1CN1CCOCC1
+",[O][=C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1],2.2087,0.763740056349,2.91494076352661
+151823,"CS(=O)(=O)CCSCc1cc(F)cc(/C=C/C(=O)[O-])c1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][=C][Ring1][N],0.8666,0.559393492404,3.00611066718631
+34555,"CC[C@H](C)NC(=O)c1cc2ccc(OC(=O)c3ccccc3F)cc2oc1=O
+",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S][O][C][Ring2][Ring1][Ring2][=O],3.6796,0.401434066466,2.60908576351102
+192976,"Cc1cnc2c(c1)nc(N)n2CCc1cc(F)cc(F)c1
+",[C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Ring1][#Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],2.84282,0.800210629527,2.46541389422617
+198725,"CCc1cccc(Oc2ccc(NC(=O)C(=O)N[C@@H]3CC[C@@H]([NH+](C)C)C3)cn2)c1
+",[C][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O],1.5566,0.652016352044,3.76377765319686
+57154,"CCc1nc2c(N3CCC[C@]4(CCC(=O)N(C(C)C)C4)C3)ncnc2o1
+",[C][C][C][=N][C][=C][Branch2][Ring1][=N][N][C][C][C][C@][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2],2.7976,0.835476180417,4.01794249200924
+105700,"Cc1ccc(N2C[C@@H](C(=O)N3CCCC[C@H]3CC(N)=O)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][C@H1][Ring1][=Branch1][C][C][Branch1][C][N][=O][C][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2][C],2.30294,0.882794547481,3.04143785298832
+191104,"CC(C)[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)c1ccc2c(c1)OCCO2
+",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=N][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][NH1][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.6975,0.72632487637,2.96561040682497
+27115,"C[NH2+][C@]1(CO)CC[C@@H](Oc2cc(C(C)C)ccc2C)C1
+",[C][NH2+1][C@][Branch1][Ring1][C][O][C][C][C@@H1][Branch2][Ring1][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C],1.97402,0.86950087027,4.07415165856971
+197881,"CO[C@H]1CCC[C@H](OCCC2OCCCO2)C1
+",[C][O][C@H1][C][C][C][C@H1][Branch1][N][O][C][C][C][O][C][C][C][O][Ring1][=Branch1][C][Ring1][#C],2.1137,0.744895230664,3.42524308837547
+113364,"Cc1nc(C)c(S(=O)(=O)/N=C(\[O-])Cn2ccc3ccccc32)s1
+",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][Ring2][Ring1][=Branch1],1.86234,0.535200029161,3.10183544605076
+67242,"CC[C@@H](C)N(C)C(=O)N[C@H](C[NH+]1CCCC1)c1ccccc1
+",[C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.8463,0.832137513062,4.2322339282378
+55572,"C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1
+",[C][=C][C][N][C][=Branch1][C][=S][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][C][Ring1][O][C][C][Ring2][Ring1][Branch1],2.0563,0.628268798109,2.74980827952034
+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
+241706,"Cn1cc(C(=O)[C@H]2CCO[C@@]3(CCOC3)C2)cn1
+",[C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][O][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C][=N][Ring1][P],1.1885,0.748909880834,4.22098490877163
+12992,"CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccccc1
+",[C][C][O][C][=C][C][Branch1][Ring2][/C][=N][/O][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.1258,0.476993171083,2.03808669735525
+147129,"CC(C)(C)[C@H]1CCc2c(sc3nnn(CC(=O)NCCc4ccccc4)c(=O)c23)C1
+",[C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][=C][Branch2][Ring2][Ring1][S][C][N][=N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch2],3.3629,0.668412859737,2.91928443397429
+157381,"C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1csc(COc2ccc(F)cc2)n1
+",[C][C@@H1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C],4.2289,0.632750995527,3.19818183954826
+14112,"Cc1cc([C@H]([NH3+])C(=O)[O-])ccc1F
+",[C][C][=C][C][Branch1][#Branch2][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][O][F],-0.83298,0.680154015923,3.86305956300963
+185792,"CC1CCC(N(C)C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)CC1
+",[C][C][C][C][C][Branch2][Ring1][P][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][O][Ring1][Branch1][C][Ring1][N][=O][C][C][Ring2][Ring1][Branch2],2.0837,0.849121597099,3.04453156462108
+228287,"CCOC(=O)[C@@H](C)CNC(=O)C(=O)Nc1cccc(C)c1C
+",[C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],1.55734,0.644286844023,2.49674037856244
+197529,"C[NH2+]CCCc1n[nH]c(NC(=O)[C@H]2C[C@@H]2c2cccc(F)c2)c1C#N
+",[C][NH2+1][C][C][C][C][=N][NH1][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][#N],1.28848,0.668896989067,4.24016647293908
+220259,"CC[C@H](C(=O)[O-])/C(=N\N=c1\[nH]c2ccccc2s1)C(F)(F)F
+",[C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][/C][=Branch1][S][=N][\N][=C][\NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F],1.8245,0.689980031757,4.11310642810612
+199696,"CCONC(=O)c1sc(C(C)(C)c2ccccc2)nc1C
+",[C][C][O][N][C][=Branch1][C][=O][C][S][C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][=C][C],3.45872,0.842259448978,2.52655688303164
+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
+40094,"CCCN1CCN(C(=O)c2cncn2CC)C[C@H](Cc2ccccc2-c2ccccc2)C1=O
+",[C][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C@H1][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N][=O],4.1233,0.529824170767,3.0962626588276
+68023,"CNC(=O)c1cccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)n1
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1],1.4122,0.907970753607,1.96777356430774
+46874,"O=c1c(-c2cccc(Cl)c2)[n+]([O-])c2ccccc2n1OCc1cccc(F)c1
+",[O][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.7232,0.378898906629,2.64205696773959
+90365,"CC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)Nc1ccccc1Cl
+",[C][C][Branch1][C][C][C][C@][Branch1][=Branch1][C][C][O][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.1694,0.829848049491,3.78319775427426
+143992,"Cc1cccc(NC(=O)CSCC(=O)N2C[C@@H](C)S[C@H](C)C2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][S][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1],3.01912,0.875367312327,3.09198001989337
+54419,"O=C(C[C@H]1CCCO1)NCc1cccc(C(=O)Nc2ccccc2)c1
+",[O][=C][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C],3.1242,0.839070584456,2.25843123017292
+81681,"CCC[C@@H](C)C(=O)N[C@H]1CCN(c2ccccc2)C1=O
+",[C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],2.3443,0.89662841087,2.7962493458824
+177856,"O=C(COc1ccccc1[N+](=O)[O-])NC[C@H](O)c1c(F)cccc1F
+",[O][=C][Branch1][S][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],2.1016,0.589265433154,2.62228808636022
+35025,"CCC[NH+](C[C@H](N)c1ccc(OC)cc1)C1CC1
+",[C][C][C][NH1+1][Branch2][Ring1][C][C][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1],1.1523,0.770485077917,4.12276424021914
+28574,"CC(C)(C)C(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
+",[C][C][Branch1][C][C][Branch1][C][C][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],3.315,0.858016087734,2.65213443581046
+51353,"Cn1c(C(=O)Nc2ccccc2Br)cc2c(F)cccc21
+",[C][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],4.3322,0.704879002282,2.03818964390023
+187029,"CCCOc1ccc(CNc2ccc[nH+]c2N2CCC(O)CC2)cc1
+",[C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][NH1+1][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],2.8627,0.806162436975,3.01062468190899
+134337,"COC(=O)C[C@@H](NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)c(C)c2)C1)C1CC1
+",[C][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][#C][C][C][C][Ring1][Ring1],2.50434,0.777782794474,3.08832025631473
+174256,"CC[NH+]1CCN(c2ncnc(Nc3ccc(F)c(Cl)c3)c2N)CC1
+",[C][C][NH1+1][C][C][N][Branch2][Ring1][O][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][N][C][C][Ring2][Ring1][=Branch1],1.3197,0.783318364162,3.44860814335653
+87888,"O=C(Nc1ccc2nc(C3CC3)oc2c1)c1ccccc1Cl
+",[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.6109,0.733993649488,1.97492555498896
+172181,"CSCC[C@@H](CO)n1cc[nH+]c1-c1ccccc1C(=O)[O-]
+",[C][S][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=C][NH1+1][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0.6192,0.828090674091,4.36716129369833
+13525,"COC(=O)c1nccc(N2CC[C@H](C(=O)OC)C2)n1
+",[C][O][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][S][N][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=N][Ring1][#C],0.2625,0.742313264744,2.79340571545984
+24354,"CC[C@H](C)C(=O)OC1CCN(C(=O)OC(C)(C)C)CC1
+",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N],2.9752,0.740676107179,2.64049114497553
+8582,"CC[NH+]1CC[C@@H](N(C)CC(=O)Nc2sc(C)c(C)c2C#N)[C@H](C)C1
+",[C][C][NH1+1][C][C][C@@H1][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][#N][C@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1],1.42012,0.853883860439,4.62689906417193
+10346,"Cc1ccc(NC(=O)N2CCN(C(=O)CCC(C)C)CC2)c(C)c1
+",[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],3.41574,0.900303925744,1.95476357322079
+45424,"C[C@@H]1c2ccsc2CCN1C(=O)CC[C@@H]1NC(=O)NC1=O
+",[C][C@@H1][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O],1.182,0.833399854854,3.39181203309486
+4311,"CC(C)[NH2+]CC1CC[NH+](CCSc2ccccc2)CC1
+",[C][C][Branch1][C][C][NH2+1][C][C][C][C][NH1+1][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],1.0454,0.730513936238,4.41401791740735
+173544,"CCn1c(CNC(=O)[C@H]2CCCO2)nnc1SC
+",[C][C][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][=C][S][C],0.8151,0.814985349406,2.89766148333661
+37186,"C[C@@H](NC(=O)C1C(C)(C)C1(C)C)[C@@H](C)N1CCOCC1
+",[C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],1.894,0.861289342545,3.40731149719263
+241452,"CN(CC(F)(F)F)C(=O)CNC(=O)NCc1csc(N(C)C)n1
+",[C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2],1.029,0.811899377816,2.71615969731179
+248543,"COc1cccc(-c2noc(NC[C@H](O)c3ccccc3Cl)n2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][S][=C][Ring2][Ring1][=Branch1],3.5441,0.694049800858,2.69751380133078
+130605,"CCC[NH+]1Cc2cccc(NC(=O)COc3cccc(C(C)=O)c3)c2C1
+",[C][C][C][NH1+1][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1],2.2152,0.752633630152,3.53300678075724
+61449,"CC(C)(CCc1ccc(Cl)c2ccccc12)C(=O)[O-]
+",[C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1],3.2019,0.846726744623,2.54418385476712
+220292,"CCc1cc2oc(=O)cc(CN(C)C3CC[NH+](CC)CC3)c2cc1Cl
+",[C][C][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][C][NH1+1][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Cl],2.5078,0.828300900736,3.61611585156126
+57761,"CN(CC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])C(=O)c1cccs1
+",[C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],-1.4682,0.774495912249,3.56856211886992
+179648,"Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)[O-])c1)C2=O
+",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring1][#C][=O],1.70732,0.67206456509,2.57524903837444
+39054,"CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N=c1[nH]c2ccccc2[nH]1
+",[C][C][=Branch1][C][=O][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][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],2.152,0.448624518496,3.13397045287572
+79780,"NC(=O)CN(Cc1ccccc1)C(=O)c1ccc(-n2ccnn2)cc1
+",[N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O],1.395,0.744211552732,2.19331662079203
+196042,"CC(C)(C)N(CC(=O)[O-])C(=O)C1C[NH2+]C1
+",[C][C][Branch1][C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][C][NH2+1][C][Ring1][Ring2],-2.4434,0.599359926654,4.41239830099015
+39474,"C=CCN1C(=O)N=C(N)[C@]12CCS(=O)(=O)C2
+",[C][=C][C][N][C][=Branch1][C][=O][N][=C][Branch1][C][N][C@][Ring1][#Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],-0.4775,0.688809491101,4.6625832397273
+46839,"O=C(C1CCC1)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)c[nH+]2)CC1
+",[O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=NH1+1][Ring1][#C][C][C][Ring2][Ring1][Branch1],2.0182,0.81584475391,3.33828810758701
+3286,"C[NH2+][C@@H](C)c1cc(F)c(C)cc1Sc1nccs1
+",[C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][=C][Ring1][Branch2][S][C][=N][C][=C][S][Ring1][Branch1],2.99602,0.924878866582,3.98424834306512
+10470,"COc1cc(/C=N\NC(=O)C(=O)Nc2cccc3ccccc23)cc(OC)c1OC
+",[C][O][C][=C][C][Branch2][Ring1][O][/C][=N][\N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],2.9544,0.368441152353,2.13421484721783
+248582,"C=C[C@@H](CC(=O)Nc1ccccc1-n1cnnn1)c1ccccc1
+",[C][=C][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.9607,0.702256816028,2.83502554523905
+155429,"CCc1nn(C)cc1Nc1ccc(Cl)c(C#N)n1
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][#N][=N][Ring1][=Branch2],2.64618,0.919136847864,2.88231604137653
+123722,"O=C(NOC1CCCC1)Nc1nc(-c2cccnc2)cs1
+",[O][=C][Branch1][#Branch2][N][O][C][C][C][C][C][Ring1][Branch1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O],3.2008,0.837754418746,2.49383791323614
+79398,"C[C@H]1CCC[C@H](NC(=O)[C@@H](C)S(=O)(=O)Cc2ccc(Cl)cc2)[C@@H]1C
+",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][=Branch1][C],3.5842,0.838571412008,3.3257536383961
+196477,"O=C(c1ccccc1Cl)N(Cc1ccccc1F)C[C@H]1CCCO1
+",[O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@H1][C][C][C][O][Ring1][Branch1],4.3005,0.773375957829,2.42593855049466
+128545,"Cc1cnc(C[NH+](C)[C@H](C)c2ccc(F)c(F)c2)o1
+",[C][C][=C][N][=C][Branch2][Ring1][Branch2][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][O][Ring2][Ring1][C],2.03712,0.922912008233,4.23483399443813
+121983,"CCc1ccc(N2C[C@@H](C(=O)N(CC)c3cccnc3)CC2=O)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1],3.05,0.832848822898,2.67090815324985
+137999,"O=C(NCCC(=O)N1CCCCCC1)c1ncccc1C(F)(F)F
+",[O][=C][Branch1][P][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2.6229,0.911246930125,2.20805484761803
+206551,"O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
+",[O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][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],2.84,0.568377309057,2.90877058446233
+195792,"C[NH+](Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)Cn2ccc(=O)[nH]c2=O)CC1
+",[C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][C][Ring1][P],0.2613,0.738890600421,3.74771834554819
+115816,"O=C(NN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S)c1ccccc1
+",[O][=C][Branch2][Ring1][=C][N][N][C][=Branch1][C][=O][/C][=Branch1][S][=C][\C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][Ring1][P][=S][C][=C][C][=C][C][=C][Ring1][=Branch1],4.386,0.509824895695,2.16376797367234
+158066,"Cc1cnn(C[C@@H]2CCCCN2C(=O)c2cnc3[nH]nc(C)c3c2)c1
+",[C][C][C][=N][N][Branch2][Ring1][=C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Ring2][Ring1][Branch2],2.46614,0.794919059113,3.189404307096
+155233,"CONC[C@H]1COc2ccccc21
+",[C][O][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],1.3136,0.71758150878,3.15803634319539
+228923,"Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3c(C)c(C)ccc3s2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][S][Ring1][O][C][=C][Ring2][Ring1][#Branch2],4.41416,0.6340113423,2.20704288491494
+248380,"CCn1ncc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])c1C(=O)Nc1cnn(C)c1C
+",[C][C][N][N][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C],0.69202,0.744278909945,3.65890781267153
+72217,"COc1ccc(OC(=O)c2cccnc2OCC(F)F)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2],2.9533,0.600668033147,2.1374913472612
+89688,"CN(C)c1ccc(/C=N\NC(=O)CSc2ccccn2)cc1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][/C][=N][\N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],2.39,0.505417314458,2.16035412641753
+45867,"COc1cccc([C@H]2CCCN2C(=O)c2ccc3c(c2)OCO3)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],3.4012,0.85034358916,2.42854400677751
+170588,"C[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(C(F)(F)F)c2)C[C@H]1O
+",[C][C@@H1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C@H1][Ring2][Ring1][Branch1][O],3.0382,0.896776824473,3.47904329546107
+240463,"C[C@H](NC(=O)N[C@@H](C)[C@@H](C)c1ccccc1)c1cccc(C#N)c1
+",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],4.11068,0.837242624783,3.06247247051301
+106538,"Cc1ccc(N2C[C@H](C(=O)NCCCN3CCCC3=O)CC2=O)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][O][N][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],1.47662,0.803389948466,2.55536492464746
+202545,"O=C(NCC1(c2ccccc2)CC1)N1CCN(Cc2cn3ccccc3[nH+]2)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][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][C][Ring1][S],2.3124,0.728011839916,3.24229424278819
+85617,"O=C(CCCCO)N(Cc1ccccc1)C1CC1
+",[O][=C][Branch1][=Branch1][C][C][C][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],2.3402,0.752121250007,1.82798284680639
+50585,"Cc1cccc(N2CCN(C(=O)c3ccc(-n4ccc(C)n4)nc3)CC2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2],2.84654,0.714654817935,2.21194726361317
+226166,"C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)NCCc2cccc([N+](=O)[O-])c2)cc1
+",[C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2],3.1618,0.57145879149,2.64941077606525
+65781,"O=C(Nc1nc2c(s1)CN(C(=O)COc1ccccc1F)CC2)c1ccco1
+",[O][=C][Branch2][Ring2][Ring1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][C][C][=C][C][=C][O][Ring1][Branch1],3.0912,0.701454435814,2.36455284380796
+12642,"Cc1ccc([C@@H]2C[C@H](C)CC[NH+]2Cc2ccc(C(=O)N(C)C)[nH]2)o1
+",[C][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][C][C@H1][Branch1][C][C][C][C][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][NH1][Ring1][#Branch2][O][Ring2][Ring1][#Branch1],2.17402,0.905555872566,4.79024927877937
+146626,"NC(=O)c1ccccc1O[C@H](NC(=O)c1cccc(Cl)c1)C(Cl)(Cl)Cl
+",[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],3.944,0.546831432024,2.74520702202813
+220951,"[NH3+][C@H]1CCC[C@@H]([NH2+]CCOCC(F)(F)F)C1
+",[NH3+1][C@H1][C][C][C][C@@H1][Branch1][=C][NH2+1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C],-0.3182,0.660570648759,5.33492196090423
+201923,"CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cccs2)SC1=S
+",[C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][S][Ring1][Branch1][S][C][Ring1][N][=S],1.4778,0.628498933748,3.47624728071606
+1135,"Cc1ccc(Oc2cccc(C(=O)Nc3nccs3)c2)nn1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C][N][=N][Ring2][Ring1][Branch1],3.28612,0.786028892474,2.19895556872522
+178581,"O=C1CCCN1CC[C@H]1CCCCN1C(=O)NCCc1ccccc1F
+",[O][=C][C][C][C][N][Ring1][Branch1][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.9448,0.839169502544,2.73806732961379
+105101,"C[C@@H](CO)[C@@H](C)NC(=O)NCCNC(=O)C1CC1
+",[C][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],-0.1713,0.492623395432,3.00286793252683
+42766,"C[NH+](C)CC(=O)NNC(=O)c1occc1-c1ccccc1
+",[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.1479,0.706825607612,3.03879720582982
+110437,"Cc1ccc(-c2nnco2)cc1NC(=O)COc1ccc(I)cc1
+",[C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],3.66712,0.602792050652,2.22303681736794
+127497,"COc1cc(CNC(=O)Nc2ccc(C(C)=O)c(C)c2)ccn1
+",[C][O][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Branch1],2.92292,0.82448466695,2.06685275374307
+166693,"COC(=O)[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1
+",[C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.006,0.768251800327,2.54812053073309
+120812,"O=C(c1cccc(-c2nc3ccccc3o2)c1)N1CCCC1
+",[O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][#C][N][C][C][C][C][Ring1][Branch1],3.7308,0.702047052421,1.83172501399149
+117642,"CO/C([O-])=C1/C(C)=NC(=S)N[C@H]1c1cnc(-c2ccccn2)s1
+",[C][O][/C][Branch1][C][O-1][=C][/C][Branch1][C][C][=N][C][=Branch1][C][=S][N][C@H1][Ring1][Branch2][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O],1.8135,0.67947017743,4.05602296223639
+118435,"COc1ccc(C2(CNS(=O)(=O)c3cnn(C)c3)CCCCC2)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][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],2.6091,0.853667186207,2.43018926434566
+126256,"COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cc(C2CC2)on1
+",[C][O][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2],2.2921,0.810721560971,2.90435940432114
+191036,"CCn1/c(=N/C(=O)[C@@H](C)COC)[nH]c2cc(Cl)ccc21
+",[C][C][N][/C][=Branch1][=N][=N][/C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C],2.3525,0.941966129112,3.49014557959751
+191755,"COc1ccc(C2=C[C@@H](C(=O)N3CCC[C@@H](C)C3)N=N2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][N][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2],3.129,0.849303992294,3.44139234723816
+229338,"CCS(=O)(=O)CCN(C)C(=O)c1ccc(C)c(C)c1O
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O],1.51574,0.902672235839,2.4113441977583
+197867,"CNC(=O)c1cc(OC)cs1
+",[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][S][Ring1][#Branch1],1.1163,0.733065313666,2.35564495168184
+244813,"CC(C)[C@H](C)SCC(=O)Nc1cccc(F)c1
+",[C][C][Branch1][C][C][C@H1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.5419,0.850990806505,2.58294055576995
+123652,"C[C@@H](CC[NH+](C)C)NC(=O)CCN1c2ccccc2CC[C@H]1C
+",[C][C@@H1][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][C],1.2571,0.803317366811,3.81236078912414
+122534,"C[C@@H]1CN(C(=O)c2cc(Br)ccc2O)C[C@@H](C)O1
+",[C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][C][O][Ring1][P],2.4041,0.866075441954,2.84982695921443
+244052,"O=C(c1ccc([N+](=O)[O-])o1)N(C[C@@H]1CCCO1)c1nc2ccc(Br)cc2s1
+",[O][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],4.3858,0.403000187639,3.07597888290723
+88624,"COc1ccc(CNC(=O)CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C],3.8003,0.555181484402,2.39648322902095
+79019,"Cc1ccc([C@@H](C)N(C)C(=O)N[C@H](C)Cc2cccs2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],4.39012,0.834452522169,2.88627863799658
+179326,"CCc1ccc([C@@]2(O)CCSC2)cc1
+",[C][C][C][=C][C][=C][Branch1][O][C@@][Branch1][C][O][C][C][S][C][Ring1][=Branch1][C][=C][Ring1][N],2.5735,0.803949584546,3.02656519507304
+129555,"Cc1ccc(C2=CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1],2.04542,0.842014911089,2.84611203604656
+131548,"COC(=O)c1c(NC(=O)c2cc(C)n(C)n2)sc2c1CC(C)(C)[NH2+]C2(C)C
+",[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][S][C][=C][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][Ring1][Branch2][Branch1][C][C][C],1.96212,0.787264874871,3.46681250029956
+6319,"N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1ccccc1Cl
+",[N][#C][C][=C][Branch1][C][N][O][C][=C][Branch1][S][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C@@H1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.13308,0.675182672308,2.99721324534086
+154691,"COc1ccc(OCCCN2C(=O)C3(OCCCO3)c3ccc(Cl)c(Cl)c32)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][P][C][=C][Ring2][Ring1][O],4.4074,0.599246766331,3.06512739929879
+52610,"[NH3+][C@@H](CC1=C[C@H](S)c2ccccc2C1)C(=O)[O-]
+",[NH3+1][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C@H1][Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=Branch1][C][=O][O-1],-0.1095,0.597555868683,4.78732023403832
+30783,"Cc1ccc(N2CC[C@H](Nc3cccc(-c4nnnn4C)c3)C2=O)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][N][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2],2.40292,0.783675545475,2.79122917576763
+191754,"CC(C)[C@@H](CO)NC(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
+",[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],2.6252,0.766224843252,3.57717009063673
+185341,"CC(C)N(C)C(=O)C1CCN(C(=O)Nc2ccc(OC(F)F)cc2)CC1
+",[C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1],3.3987,0.848131271459,2.21489839520581
+192717,"CSc1ccccc1[C@H]([NH3+])Cc1ccc2ccccc2c1
+",[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.0874,0.694305031133,2.98702134456716
+113390,"Cc1cccc(C)c1OCCNC(=O)Nc1ccc([S@](C)=O)cc1
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2],3.24134,0.776638367561,2.61769660969698
+84264,"C[NH2+][C@@H](Cc1ncccc1C)c1cccc(Br)c1C
+",[C][NH2+1][C@@H1][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C],2.93794,0.913759720499,3.59175927133793
+132542,"O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCC2)Nc1ccccc1Cl
+",[O][=C][Branch2][Ring1][=N][C][S][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.2952,0.564212571223,2.88407300874442
+117497,"CS(=O)(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(C(F)(F)F)CC3)ccc21
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1],1.2894,0.799923596323,4.12141073753909
+167098,"C[C@@H](NC(=O)CCC1CCCCC1)c1ccc(S(N)(=O)=O)cc1
+",[C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],2.8717,0.829113434317,2.41358034389319
+103449,"c1ccc(-c2nnn3c2nc(N2CCN(c4ncccn4)CC2)c2ccccc23)cc1
+",[C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][=N][N][C][=Ring1][Branch1][N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],3.0611,0.448801257818,2.42808633387535
+67695,"CC1(C)C(=O)N(C[C@@H]2CO2)C(=O)N1C[C@H]1CO1
+",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C@@H1][C][O][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][N][C][C@H1][C][O][Ring1][Ring1],-0.1732,0.521430654524,3.7013883191447
+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
+157641,"CC1=C(C(=O)Nc2cc(C(=O)NCCC(C)C)ccc2C)SCCO1
+",[C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][C][S][C][C][O][Ring2][Ring1][Branch2],3.70432,0.78698878645,2.46850608567497
+95661,"CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)cc2)NC(=O)N1
+",[C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2],3.57004,0.782828201497,2.44038155984325
+101732,"C[C@H]1Cc2cc([C@@H](Cl)C3(C)CCCC3)ccc2O1
+",[C][C@H1][C][C][=C][C][Branch1][#C][C@@H1][Branch1][C][Cl][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][Ring1][P],4.8702,0.662625979051,3.55253173343181
+244774,"Cc1cc(C)n(CC(=O)Nc2ccc(F)cc2)c(=O)c1S(=O)(=O)c1ccc(Br)cc1
+",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.83824,0.56732047863,2.22205808527102
+69149,"CC[C@]1(c2ccccc2)NC(=O)N(CN2CCSCC2)C1=O
+",[C][C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][N][C][C][S][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O],1.85,0.86640195579,2.92358686766656
+14496,"C[C@@H](CNC(=O)c1ccc(N2CCCC2)nc1)Sc1ccccc1
+",[C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1],3.5924,0.795378506924,2.5714738968874
+34037,"C[C@@H]1CN(C2CCC(C(C)(C)C)CC2)C[C@H](C(N)=O)O1
+",[C][C@@H1][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring2][Ring1][Ring1],2.1659,0.847003154152,3.47977855833661
+87473,"Cc1cc(C)cc(N(C)CC2(CO)COC2)c1
+",[C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][N][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][=Branch1][=C][Ring1][S],1.74854,0.86919399391,2.68109835441581
+238053,"C[NH2+][C@H](c1ccc(Br)o1)[C@@H]1CCCCO1
+",[C][NH2+1][C@H1][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C@@H1][C][C][C][C][O][Ring1][=Branch1],1.8455,0.919966838083,4.34886702068767
+216948,"O=C(N[C@@H](CO)c1ccco1)[C@H]1CCCN(C(=O)COc2ccccc2)C1
+",[O][=C][Branch1][=C][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S],1.7468,0.778333080846,2.93695065772205
+212537,"Fc1c([C@@H](Br)Cc2ccccn2)cccc1C(F)(F)F
+",[F][C][=C][Branch1][=C][C@@H1][Branch1][C][Br][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F],4.9182,0.542622155618,2.89100488029681
+132810,"C[C@@H](CCN1CCOCC1)N[C@@H]1CC(C)(C)Oc2ccccc21
+",[C][C@@H1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],2.9892,0.895635730775,3.18251046132693
+193444,"CN(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)COc2ccccc21
+",[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],3.1141,0.814127704163,2.07857496315389
+216897,"CCn1ncc(C(=O)N2CCC[C@H](c3cc4nc(C)c(C)c(O)n4n3)C2)c1C
+",[C][C][N][N][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][O][N][Ring1][=Branch2][N][=Ring1][N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][C],2.59636,0.750117468957,3.34216505345185
+36521,"Cc1ccc(C[C@H]([NH3+])C2(CC(C)C)CCCC2)nc1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][NH3+1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=Branch2][N][=C][Ring2][Ring1][C],3.14952,0.856868212199,3.6923319854163
+219067,"CCn1nnc2cc(C(=O)N[C@H](CC(=O)OC)C3CC3)ccc21
+",[C][C][N][N][=N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1],1.5227,0.824413445438,2.83262769966242
+169156,"N#Cc1cccc(OC2CC[NH+](Cc3c[nH]nc3-c3ccccc3)CC2)c1
+",[N][#C][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][C][C][NH1+1][Branch1][P][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2],2.57468,0.734092206436,3.57039346183802
+4367,"O=C(NCCCO[C@@H]1CCOC1)N[C@H]1C[C@@H]2CCCc3cccc1c32
+",[O][=C][Branch1][=N][N][C][C][C][O][C@@H1][C][C][O][C][Ring1][Branch1][N][C@H1][C][C@@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2],3.0461,0.771106047623,3.61823242999041
+168205,"C[C@H]1CCc2c(sc(NC(=O)c3ccc(C(F)(F)F)cc3)c2C#N)C1
+",[C][C@H1][C][C][C][=C][Branch2][Ring2][Ring1][S][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][C][#N][C][Ring2][Ring1][Branch2],5.01568,0.780058211826,2.68665464154416
+207040,"Cc1ccccc1Nc1c(-c2ccncc2)nc2ccc(Cl)cn12
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][S][Ring1][#Branch1],5.10172,0.54377264205,2.23578181497903
+149836,"CC1=CC(C)=NC(=O)[C@H]1CNC(=O)c1oc2ccccc2c1CS[C@H]1N=C(C)CS1
+",[C][C][=C][C][Branch1][C][C][=N][C][=Branch1][C][=O][C@H1][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][S][C@H1][N][=C][Branch1][C][C][C][S][Ring1][=Branch1],4.4507,0.685001592615,4.34115504606044
+106358,"COc1ccc(Cl)cc1C(=O)N1C[C@H]2CC[C@@H]1C[NH+](Cc1ccncc1)C2
+",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C],2.0631,0.878450474966,4.84488283506373
+58629,"COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c([N+](=O)[O-])cc1OC(F)F
+",[C][O][C][=C][C][Branch2][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][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2][O][C][Branch1][C][F][F],3.9503,0.487082967648,3.4199880950847
+239617,"COc1ccc([C@H](Nc2snc(Cl)c2C#N)c2ccc(F)cc2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch1][=C][N][C][S][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],5.01738,0.653725159102,2.93360869496166
+28014,"CC/C(=C\c1c[nH]c2ncccc12)C[NH2+]C(C)C
+",[C][C][/C][=Branch1][#C][=C][\C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][NH2+1][C][Branch1][C][C][C],2.3281,0.83385532469,3.55955026762087
+162165,"C[C@@H]1C[C@@H]([NH+](CCO)CCCO)CC(C)(C)C1
+",[C][C@@H1][C][C@@H1][Branch1][O][NH1+1][Branch1][Ring2][C][C][O][C][C][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S],0.4608,0.648721218253,5.10993827551874
+49529,"O=C(C[C@H]1CSc2nccc(=O)n21)NCc1cc(-c2ccc(Cl)cc2)on1
+",[O][=C][Branch2][Ring1][C][C][C@H1][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][N][=Ring1][N],2.905,0.654253914278,3.12713435820117
+31130,"COc1ccc(CCNC(=O)[C@H]2CCC(=O)N2)c(Cl)c1
+",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C],1.2859,0.87000696441,2.57681721795915
+154307,"Cc1nc(C)n(Cc2cccc(NC(=O)Nc3nc(C(C)C)nn3C)c2)n1
+",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring2][Ring1][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][#Branch2],2.83914,0.715695977763,2.68515611568417
+114194,"Cc1ccc(C(=O)N2CCO[C@H](COc3ccccc3F)C2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],3.05412,0.855296879234,2.37494457056155
+112205,"COc1ccccc1Cn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][N][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][#Branch1],4.0564,0.422802249564,2.32157863202804
+924,"O=C(COc1ccc(Br)cc1)NOCc1ccccc1
+",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0759,0.815089448613,1.81591606064343
+36083,"CNc1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-]
+",[C][N][C][=N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],2.34702,0.641943924488,2.15651030088594
+224229,"Cc1ccc(/C=C/CC(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][#C][/C][=C][/C][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][#Branch2],4.17672,0.68631494196,2.76456090088925
+63447,"O=C1CCN(C(=O)c2cc(F)cc(F)c2)CCN1
+",[O][=C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][N][Ring1][P],0.9269,0.822099622734,2.13018742599192
+16325,"C[C@@H]1Cc2ccccc2N1CCC(=O)N(C)CCC(N)=S
+",[C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][N][=S],1.9623,0.82090085863,2.86405305739927
+102562,"CCc1ccc(-c2nc(CS(=O)(=O)c3nc(C)cs3)cs2)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1],4.11132,0.657598713154,2.50325669605076
+37181,"C#Cc1cccc(N[C@H](C)c2ccc(C)c(F)c2)c1
+",[C][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][P],4.28852,0.771564461637,2.55065912620004
+94537,"Cc1cn(CC(=O)N2CCC[C@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)nn1
+",[C][C][=C][N][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][Ring2][Ring1][C][N][=N][Ring2][Ring1][#Branch2],0.84722,0.851348084827,3.57647238940074
+169463,"Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCCC(c1ccccc1)c1ccccc1
+",[C][C][O][C][Branch1][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=Ring1][#Branch2][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],3.49584,0.606008499995,2.323842699299
+92937,"CC(C)(C)OC(=O)c1ccc(C(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1
+",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=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][Ring2][Ring1][C],3.4255,0.754951153171,2.90269846798629
+140672,"Cc1nn(C)c(Oc2cccnc2)c1CN1CCCC[C@H]([NH+]2CCCC2)C1
+",[C][C][=N][N][Branch1][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][N][C][C][C][C][C@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][N],1.94902,0.87890684382,4.07079027910597
+173234,"CC(=O)N[C@H](CC(=O)NCc1nc(C)sc1C)c1ccc(Cl)cc1
+",[C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.29704,0.810355086702,2.80239111966462
+88582,"CCOc1cccc(/C=C2/NC(=O)N(CC)C2=O)c1O
+",[C][C][O][C][=C][C][=C][C][Branch1][P][/C][=C][/N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring1][Branch2][=O][=C][Ring1][S][O],1.7035,0.652938253863,2.39103663455228
+191911,"O=c1c(Cl)c(Cl)c([O-])nn1-c1ccccc1
+",[O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][O-1][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6129,0.785102296811,2.66711945436931
+76887,"Nc1cccc(Br)c1CO
+",[N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][O],1.5236,0.684297493703,2.24934116154731
+23216,"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2ccc(F)cc2OC(F)F)C1
+",[C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch1][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C][Ring2][Ring1][Ring1],1.8553,0.831413899602,4.0360167790564
+70117,"Cc1[nH]nc(Cl)c1Br
+",[C][C][NH1][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][Br],2.13402,0.677452710476,3.10818964899624
+166892,"C#CC[C@H](OC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccccn1
+",[C][#C][C][C@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1],0.8891,0.341838024516,3.46943015019048
+39399,"C[NH+](CCn1cc([N+](=O)[O-])ccc1=O)Cc1ccc(F)cc1
+",[C][NH1+1][Branch2][Ring1][Ring1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.6105,0.639536225845,3.64802441045164
+142065,"Cc1noc(C)c1CSc1ccccc1C(=O)N1CCO[C@H](c2ccc(F)cc2)C1
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N],4.93654,0.518222211848,2.84697281027651
+41235,"COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3Cl)c2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][Branch1][#C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N],4.4934,0.410756715127,2.34821939082838
+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
+99107,"CN(C(=O)COc1ccc(-c2ccccc2)cc1)c1ccccc1
+",[C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.3954,0.668315883838,1.66288730948452
+195954,"CC[C@H](NC(=O)C1CCCC1)c1ccc(OC)cc1
+",[C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.4527,0.86250512764,2.16603406572593
+115634,"COc1ccc(OC)c(CN(C)C(=O)Cc2nc3nc(C)cc(C)n3n2)c1
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][=C][Ring2][Ring1][=Branch2],1.95944,0.664271936199,2.45256657722264
+109823,"Cc1cccc(NC(=O)N2CCC(C(=O)NCC(=O)NCC(C)C)CC2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Ring1][P][=C][Ring2][Ring1][#Branch2],2.12732,0.715034878515,2.01057519260725
+119235,"CCCCNC(=O)[C@H]1CC[C@H](C)N(c2ncnc3sc(C)cc23)C1
+",[C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][C][N][Branch1][P][C][=N][C][=N][C][S][C][Branch1][C][C][=C][C][Ring1][#Branch2][=Ring1][=Branch1][C][Ring1][P],3.52092,0.822314847744,3.22560861369236
+206653,"[NH3+]Cc1nnc(SC[C@@H]2Cc3ccccc3S2)n1C1CC1
+",[NH3+1][C][C][=N][N][=C][Branch1][S][S][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][Ring1][S][C][C][C][Ring1][Ring1],2.164,0.861034529823,3.74171844418886
+157469,"Cc1nn(C)c(C)c1[C@@H](C)[NH2+]CCOc1ccccc1C(F)(F)F
+",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][NH2+1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2.75914,0.816086008471,3.62521611159577
+217560,"COCCn1c(Sc2nc(C(F)(F)F)nc3ccccc23)nc2ccccc21
+",[C][O][C][C][N][C][Branch2][Ring1][#Branch2][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],4.7959,0.427923755917,2.42531446773959
+78742,"CCCOc1ccc(NC(=O)CCC(=O)[O-])cc1
+",[C][C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C],0.944,0.792353101661,2.13388711829961
+88257,"COc1ccc(CNC(=O)C2(c3cccs3)CCOCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][O][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1],3.1213,0.903619850157,2.29481049628038
+158873,"CCN(c1nc2ccccc2cc1C[NH2+]C(C)C)C(C)C
+",[C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][NH2+1][C][Branch1][C][C][C][C][Branch1][C][C][C],2.9413,0.877299856032,3.19660568939769
+238800,"COc1cccc(C(=O)Nc2cc(C(N)=O)ccc2C)c1F
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][F],2.49392,0.909111193069,1.85247258795599
+106946,"CCOC(=O)C(F)(F)Oc1cc(C)ccc1C
+",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],2.83814,0.758480894229,2.23250658184056
+6288,"C=C(c1ccccc1)[C@@H](C(=O)[O-])S(C)(=O)=O
+",[C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Branch1][C][C][=Branch1][C][=O][=O],-0.1371,0.755907057375,3.40091528253143
+149653,"Cc1ncc([C@H](C)N[C@@H]2CCc3c(Br)cccc32)s1
+",[C][C][=N][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C@@H1][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][S][Ring2][Ring1][C],4.55212,0.849523127815,3.41405786031584
+6109,"COc1cc([C@@H]2S[C@@H](C)C(=O)Nc3[nH]nc(C)c32)cc(OC)c1OC
+",[C][O][C][=C][C][Branch2][Ring1][Branch2][C@@H1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C],2.90712,0.861423678073,3.74758100023664
+114512,"COc1ccc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1S(=O)(=O)N1CCCC1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],2.5978,0.803066479731,2.8196839190755
+17793,"CNC(=O)NC(=O)CC[NH+](C)[C@H]1CCCN(c2ccccc2)C1
+",[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][C][C][C@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],0.0158,0.736963107638,3.86177275288153
+208049,"CCOC(=O)CCN(C)[C@@H](C)c1cc(F)ccc1F
+",[C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],2.9108,0.738720113357,2.61942712756605
+185354,"CCOC(=O)[C@@H]1C[C@H](O)[C@H](C(=O)OCC)C[C@@H]1O
+",[C][C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C@@H1][Ring1][N][O],-0.1394,0.704987661969,3.73328543199563
+68168,"Cc1cccc(CN(C)c2cccc(C[NH3+])c2)n1
+",[C][C][=C][C][=C][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2][=N][Ring1][P],1.76832,0.894186791249,2.76216655721363
+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
+123544,"O=C(CN1CCN(C(=O)/C=C/c2ccc(Br)s2)CC1)NC1CC1
+",[O][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C][Ring1][S][N][C][C][C][Ring1][Ring1],1.9466,0.776309890709,2.34603468421644
+200041,"O=C(CSc1ccc(Cl)nn1)Nc1cccc2nsnc12
+",[O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][N][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1],2.8655,0.731627017008,2.49109683606899
+47562,"CN1CC[NH+](Cc2ccc(C(N)=S)cc2)C(C)(C)C1=O
+",[C][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=S][C][=C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C][=O],-0.0437,0.791366862976,4.04266245605439
+77183,"C[C@H](NC(=O)N[C@@](C)(CO)C1CCCCC1)c1ccc(C#N)cc1
+",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],3.24978,0.762438229075,3.28772262395777
+21931,"CCOCCN(C)C(=O)N[C@@H](CC)c1cccs1
+",[C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][S][Ring1][Branch1],2.8771,0.768029263009,2.81786218921897
+149634,"Cc1onc(C(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccccc3)C2)c1C[NH+](C)C
+",[C][C][O][N][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][N][C][NH1+1][Branch1][C][C][C],2.17032,0.623443104452,3.71962004683857
+6643,"C[C@]1(NC(=O)c2nn(-c3ccccc3)cc2[O-])CCS(=O)(=O)C1
+",[C][C@][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][O-1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][=Branch1],0.2529,0.887317736148,3.45955558427781
+95040,"C[C@H](C(=O)NN)[C@H](C)n1c(CC#N)nc2ccccc21
+",[C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][N][C@H1][Branch1][C][C][N][C][Branch1][Ring2][C][C][#N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],1.28938,0.502876317315,3.49582046975852
+226665,"CC[NH+](CC)C[C@H]1CCN(C(=O)c2sc3ncn(C)c(=O)c3c2C)C1
+",[C][C][NH1+1][Branch1][Ring1][C][C][C][C@H1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][C][C][Ring2][Ring1][Ring1],0.69022,0.86530737097,3.90609945759767
+213350,"NC(=O)[C@@H]1CN(C(=O)[C@@H]2CCC[NH+]2Cc2ccc(F)cc2)CCO1
+",[N][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][Branch2][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][C][C][O][Ring2][Ring1][Branch1],-0.9143,0.783436606504,4.42612989605498
+104498,"CC[C@@H](C)[C@@H]([NH3+])C(=O)N1CCC(CC(=O)[O-])CC1
+",[C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch2],-0.9784,0.719916390001,4.13720254791145
+218879,"CCc1c(N2C[C@@H](C)[C@@](C)(O)C2)nc(C)[nH+]c1C
+",[C][C][C][=C][Branch1][P][N][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][N][=C][Branch1][C][C][NH1+1][=C][Ring1][#C][C],1.28204,0.869934060818,4.72219389406529
+124494,"Cc1cc(CNC(=O)c2csc(C#CCCO)c2)sc1C
+",[C][C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][#C][C][C][O][=C][Ring1][#Branch2][S][C][=Ring2][Ring1][Ring1][C],3.09034,0.840411484578,2.86538938314403
+74873,"Cc1ccc(-c2nnc([S-])n2CC(=O)N[C@@H](C)CN2CCC=N2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][N][=C][Branch1][C][S-1][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2],1.35552,0.798803898301,3.80090641977206
+179806,"c1cnn(CCNc2nc[nH+]c3c2CCN(Cc2ccsc2)CC3)c1
+",[C][C][=N][N][Branch2][Ring1][=N][C][C][N][C][=N][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N][C][=Ring2][Ring1][=Branch2],1.8666,0.737982369195,3.50120754386895
+166739,"COCCN(C)C(=O)Nc1ccccc1C(=O)N1C[C@@H](C)C[C@H](C)C1
+",[C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2],2.9148,0.883106802259,2.87815089990219
+101792,"COc1ccc(CN2CCN(CC#N)CC2)cc1
+",[C][O][C][=C][C][=C][Branch1][#C][C][N][C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][=Branch2][C][=C][Ring1][S],1.33638,0.758695458423,1.83143258575523
+36105,"CC(C)c1nnc(SCC(=O)Nc2ccc(F)cc2F)o1
+",[C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][Ring2][Ring1][C],3.202,0.845708026749,2.18991868674517
+211061,"c1ccc(-c2cc3c(SCCn4cccn4)ncnc3s2)cc1
+",[C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][O][S][C][C][N][C][=C][C][=N][Ring1][Branch1][N][=C][N][=C][Ring1][=C][S][Ring1][P][C][=C][Ring2][Ring1][#Branch1],4.3471,0.383983682801,2.46066953886012
+138977,"CCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2ccc(F)cc2)c1O
+",[C][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch2][Ring1][Ring1][/C][=N][\N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][O],2.6021,0.472182137596,2.21652815925357
+47886,"NC(=O)c1cnc(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)c(Cl)c1
+",[N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1],0.9831,0.8025935651,3.41878196604333
+71743,"O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccccc1N1CCCCC1
+",[O][=C][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],3.7041,0.733080976865,2.22271162481793
+12349,"CC(C)c1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCSC2)cc1
+",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@H1][C][C][S][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],3.9367,0.789720126652,3.10712654524302
+208963,"C=CCOc1ccc(NCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
+",[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],4.6088,0.684884955827,1.89845243569573
+60937,"C[C@H](CCC[NH3+])NC(=O)c1cccc(F)c1F
+",[C][C@H1][Branch1][Branch1][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F],1.1052,0.809688027918,3.17011078988366
+66600,"Cn1cc(Br)c(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)n1
+",[C][N][C][=C][Branch1][C][Br][C][Branch2][Ring1][=N][C][=Branch1][C][=O][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][=N][Ring2][Ring1][=Branch1],2.4355,0.794258312357,3.94606250283381
+1224,"CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](Oc2cccc(OC)c2)C1
+",[C][C][NH2+1][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@@H1][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][P],-0.3015,0.802639008787,4.2335765436846
+42581,"C[C@]1(CNc2ncccc2Br)CCCO1
+",[C][C@][Branch1][N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][O][Ring1][=C],2.8251,0.911250110574,3.27665228990217
+150202,"Cc1ccc(CNC(=O)NCC(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][O],2.75852,0.608595113834,2.27623266637639
+98594,"Cc1cc(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c2ccccc2n1
+",[C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][O][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][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][N],4.00132,0.441443396533,2.19863744899375
+154790,"CC(C)Cc1nnc(NC(=O)[C@H]2CSCN2C(=O)CC(C)(C)C)s1
+",[C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][Ring2],3.0128,0.853009552712,3.19196569739458
+1761,"CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cccs1
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][N][C][=Branch1][C][=O][N][C@H1][Ring2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],3.35824,0.642767751092,2.97481933571597
+186458,"O=C(NCCc1nnc2ccccn12)c1ccc2[nH]cnc2c1
+",[O][=C][Branch1][P][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],1.5781,0.604342195081,2.39186805351682
+125579,"C[NH+](Cc1cccc2c1OCO2)[C@H]1CCCC[C@@H]1S(C)(=O)=O
+",[C][NH1+1][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],0.7858,0.903189794808,4.41400270001803
+182506,"COC(=O)c1cccc(-c2cccc(C#N)n2)n1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][=N][Ring1][=C],1.80188,0.751955302383,2.29890411377472
+232120,"C[C@@]1(C(=O)[O-])[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@H]13)O2
+",[C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=C][C@@][Branch2][Ring1][#Branch1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][Ring1][Ring1][N][O][Ring1][S],0.113,0.742192637965,5.45500160284714
+94429,"Cc1occc1CN(C)Cc1ccc([N+](=O)[O-])c(N)c1
+",[C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][N][=C][Ring1][#Branch2],2.71042,0.512454132884,2.42771131986696
+246742,"CC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1c1cccc(Cl)c1Cl
+",[C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],3.1096,0.826653418263,3.1691457290891
+149371,"Cc1ccc(N(Cc2ccon2)Cc2ccco2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],3.78282,0.684726462999,2.40314500008505
+117500,"N#Cc1ccc(F)c(CNC(=O)/C=C/c2ccc(C(N)=O)cc2)c1
+",[N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1],2.12588,0.828081967963,2.14646219549404
+3541,"CC[C@@H]1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)C1
+",[C][C][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][Ring2],3.0634,0.859403500648,2.53718291849073
+54117,"N#Cc1cc(N)ncc1-c1ccc(Cl)cc1Cl
+",[N][#C][C][=C][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.50928,0.837196647621,2.3176878584363
+78113,"CCN(Cc1ccccn1)C(=O)NC[C@H]1CN2CCC[C@@H]2CO1
+",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2],1.4763,0.902037817757,3.25637471349268
+186761,"CC(C)c1cccc(N(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
+",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],3.0386,0.805111780954,2.04484434245156
+167717,"CS(=O)(=O)NCCC/[NH+]=C/c1c(O)ccc2ccccc12
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][/NH1+1][=C][/C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],-0.0158,0.533428532784,3.17021363346998
+5230,"C[C@H](NC(=O)CCc1ccco1)c1ccc(-n2ccnc2)cc1
+",[C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O],3.2753,0.747198436704,2.61562814814118
+179813,"CC(C)CNC(=O)[C@@H]1COC2(CCCCC2)N1C(=O)c1cccc(Cl)c1
+",[C][C][Branch1][C][C][C][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][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.6136,0.847937801241,3.3777498568029
+145393,"CC(C)Nc1n[nH]c2nc([C@H]3CCCN3C(=O)C3CCCCC3)cc(C(F)(F)F)c12
+",[C][C][Branch1][C][C][N][C][=N][NH1][C][=N][C][Branch2][Ring1][Ring2][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1],5.0408,0.692890001353,3.37787820255865
+26813,"C[C@H]1CCc2c(sc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2C(N)=O)C1
+",[C][C@H1][C][C][C][=C][Branch2][Ring2][#Branch1][S][C][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][Ring2][Ring1][Ring1][C][Branch1][C][N][=O][C][Ring2][Ring1][#Branch2],4.1718,0.78240493195,2.73513568556403
+178900,"Cc1c(C)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2[nH]c1=O
+",[C][C][=C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][P][NH1][C][Ring2][Ring1][=Branch1][=O],3.26892,0.747708690622,2.07559262029312
+23479,"C[C@H](C(=O)NC(C)(C)C)S(=O)(=O)C[C@H]1CCCO1
+",[C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1],0.8834,0.840525009292,3.26524223694582
+131085,"Cc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccco2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C@@H1][Ring1][S][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=N],3.95102,0.649579218785,2.77063864211909
+87816,"COc1cc(C)ccc1NC(=O)c1cccnc1N1CCOCC1
+",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],2.48752,0.933667449829,1.97602544613049
+112372,"CCCCn1c(N)c(N(C)C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c(=O)[nH]c1=O
+",[C][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring2][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][Cl][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][N][=O],2.88172,0.50614270154,2.76627027616735
+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
+88421,"CN(Cc1cnn(C)c1)C(=O)CS[C@@H]1CCS(=O)(=O)C1
+",[C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][S][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.2988,0.799032909747,3.2066518733038
+208646,"Cc1nn(Cc2ccccc2)c(C)c1Nc1c(C#N)nnc2ccccc12
+",[C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][N][C][=C][Branch1][Ring1][C][#N][N][=N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1],4.10672,0.574082305861,2.41669637603921
+80155,"COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)C(C)(C)C)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][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N],1.96268,0.788892743094,2.81842670528605
+149175,"CN1C(=O)[C@@H](CC(=O)Nc2ccccc2)N(CCCc2ccccc2)C1=S
+",[C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=S],3.0755,0.74017067768,2.56444261917097
+213554,"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc2ccc(N3CCOCC3)cc2s1
+",[C][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][S][Ring1][#C],4.8457,0.573949206396,2.68466178298739
+61272,"COC(=O)Cc1n[nH]c(/N=C(\[O-])C/C=C/c2ccc(C)cc2)n1
+",[C][O][C][=Branch1][C][=O][C][C][=N][NH1][C][Branch2][Ring1][Ring2][/N][=C][Branch1][C][\O-1][C][/C][=C][/C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C],1.32242,0.497451053502,3.28260131143537
+105288,"Cc1cc(C)c([C@@H](C)[NH2+]C2CCC(NS(C)(=O)=O)CC2)c(C)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][NH2+1][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1],2.09666,0.866304867253,3.78052820369468
+94938,"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)O[C@@H](C)Cn1cccn1
+",[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][O][C@@H1][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1],2.3508,0.784050232221,3.2958314783562
+126847,"O=C(c1cnc([C@@H]2CCCO2)s1)N1CC[C@H](COCc2ccccc2)C1
+",[O][=C][Branch1][P][C][=C][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][C@H1][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],3.6735,0.75525062701,3.21070367432026
+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
+210032,"Cc1ccoc1C(=O)N1C[C@@H](n2cccn2)Cc2ccccc21
+",[C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],3.22872,0.71874244082,3.12122975548906
+225494,"CC(C)[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@@H]1CCCS1(=O)=O
+",[C][C][Branch1][C][C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O],2.4368,0.846076726815,3.55836260917908
+141232,"O=C1CN(C(=O)Nc2cnc(-c3ccccc3)s2)[C@H]2CCCC[C@@H]2N1
+",[O][=C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Ring2][Ring1][Branch2],3.085,0.857650429525,3.39995484913938
+34374,"CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+](C)C)cc1
+",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],0.1455,0.749415958769,3.41030294962994
+26171,"CCn1c(S[C@@H](C)C#N)nc2cc(S(N)(=O)=O)ccc21
+",[C][C][N][C][Branch1][Branch2][S][C@@H1][Branch1][C][C][C][#N][=N][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][C],1.70778,0.872880300257,2.90965732784926
+129061,"COCCCn1c(=[NH2+])c(C(=O)N2CC[NH+](C)CC2)cc2c(=O)n3cccc(C)c3nc21
+",[C][O][C][C][C][N][C][=Branch1][C][=NH2+1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=Ring1][N][Ring2][Ring1][#Branch2],-2.37558,0.372548311088,3.83403845161301
+202256,"O=C(Cc1cccc(OC(F)F)c1)N[C@H]1C[C@@H]1c1cccc(Cl)c1
+",[O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][N][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.1562,0.815617012892,2.87694413405435
+248347,"O=C(COC1CCCCC1)Nc1ccccc1OC1CCCC1
+",[O][=C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1],4.2958,0.815844595221,2.0693911304399
+136155,"CC1(C)[C@@H]2CC[C@@]1(CS)[C@H](O)C2
+",[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][S][C@H1][Branch1][C][O][C][Ring1][=Branch2],2.1034,0.603351580573,4.95701415208916
+3899,"CC(C)N(C[C@H](C)O)C(=O)Nc1cccc(Cl)c1SC(F)F
+",[C][C][Branch1][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][C][Branch1][C][F][F],4.2778,0.72057562445,3.15673571192574
+30997,"Cn1nc(C(=O)N2CCOCC2)c(Cl)c1C(F)(F)F
+",[C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F],1.5647,0.797483033723,2.48640550461049
+179893,"C=CC[NH+](CC(=O)[O-])C1CCCCC1
+",[C][=C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][Ring1][=Branch1],-0.8601,0.610622354208,5.05058247317954
+38079,"COc1ccc(CNC(=O)C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch2],1.3699,0.353920739794,2.07779555901055
+22096,"CCC(CC)[C@H](CNC(=O)c1ccc2[nH]cnc2c1)N1CCOCC1
+",[C][C][C][Branch1][Ring1][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1],2.4297,0.809156332751,3.01086969171139
+230093,"C[C@H](C[NH2+]C(C)(C)C)[C@@H](C)N(C)Cc1ccsc1
+",[C][C@H1][Branch1][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1],2.5664,0.839362649445,4.26849004791145
+6232,"CC1=C(C)C[C@H](C(=O)NNC(=O)c2cccc(C)c2)[C@@H](C(=O)[O-])C1
+",[C][C][=C][Branch1][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][#Branch1],0.86852,0.644637407056,3.41507051762553
+164036,"COc1ccccc1/C=C/C1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=N][/C][=Branch1][P][=C][\C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring1][S],3.613,0.346398992448,2.47338084081501
+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
+11575,"CC(C)[C@@H](NC(=O)N(Cc1cccnc1)C(C)C)c1ccccn1
+",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],3.7939,0.851774329535,2.84923116767631
+28480,"C#CC[C@@H](NC(=O)CCc1ccc(C)o1)C(N)=O
+",[C][#C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][N][=O],0.51402,0.733694494685,3.02631818293953
+158692,"C[C@@H]([NH2+]CCCNC(=O)C1CCC1)C1CCCC1
+",[C][C@@H1][Branch1][S][NH2+1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][C][C][C][Ring1][Branch1],1.4349,0.669343963457,3.57825424351761
+45490,"CCC(=O)c1ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)cc1
+",[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C],3.1574,0.564849984409,2.75688603741895
+151372,"Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3[n+](C[C@@H]3CCCO3)c2N)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][N+1][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1][N][C][=C][Ring2][Ring1][S],2.13482,0.364025430168,3.26934249688428
+190928,"N#CC1([C@]2(O)CC[NH+](C3CC3)C2)CCC1
+",[N][#C][C][Branch2][Ring1][C][C@][Branch1][C][O][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][C][Ring1][=N],-0.13762,0.682945011868,5.55241170413808
+192849,"[NH3+]CC1(c2ccc(Cl)c(Cl)c2)OCCCO1
+",[NH3+1][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][C][C][O][Ring1][=C],1.825,0.890297427515,3.28007770611756
+113035,"COc1ccc(F)cc1NC(=O)NCCCCn1cnnc1
+",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=N][N][=C][Ring1][Branch1],2.0277,0.770637562211,2.29963544509885
+38793,"CNC(=O)c1cc([N-]S(=O)(=O)c2cc(F)ccc2C)ccc1Cl
+",[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][C][Cl],3.54122,0.889217853146,3.07917897892917
+247628,"COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccco1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][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][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1],3.2495,0.436728778931,2.07618287023917
+234176,"CC(NCCC(C)C)=C1C(=O)N(C)C(=O)N(C)C1=O
+",[C][C][Branch1][=Branch2][N][C][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O],0.9465,0.616781642169,2.58806746785733
+164574,"CCc1cc(C(=O)NC[C@@H](CC(C)C)C(=O)[O-])sc1C
+",[C][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][S][C][=Ring1][P][C],1.76092,0.839473581102,3.28081567327741
+84906,"Cc1ccc([C@H](CCC(F)(F)F)C(=O)[O-])cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O-1][C][=C][Ring1][S],2.17102,0.817814052168,3.1141050373753
+181485,"Cc1ccc(CN2CCOC[C@H]2C#N)c(C)c1
+",[C][C][=C][C][=C][Branch1][N][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][#N][C][Branch1][C][C][=C][Ring1][S],2.02782,0.783393807337,2.94382638352915
+141929,"C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1
+",[C][NH1+1][C][C][N][Branch2][Ring1][#C][C][=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][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],1.1818,0.654489906,2.90610692415064
+178004,"Ic1ccc(N[C@@H]2CCO[C@]3(CCOC3)C2)cc1
+",[I][C][=C][C][=C][Branch2][Ring1][C][N][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C][=C][Ring1][P],3.0412,0.814610924385,3.88516418196578
+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
+30184,"C[NH+]1CCC([NH3+])(c2ccccc2Cl)CC1
+",[C][NH1+1][C][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C],0.0857,0.698959422525,4.40043092100172
+135713,"Cc1csc(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n1
+",[C][C][=C][S][C][Branch2][Ring1][N][S][C@@H1][Branch1][C][C][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][=N][Ring2][Ring1][Ring2],4.21966,0.698050538668,3.14522547119238
+60575,"CCc1c(N)nnn1CCCS(=O)(=O)CC
+",[C][C][C][=C][Branch1][C][N][N][=N][N][Ring1][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C],0.2475,0.795227145177,2.90648264350576
+206260,"Cc1cc(N(C)C)ccc1NC(=O)C#Cc1ccccc1
+",[C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.05122,0.846498917836,2.19617895289632
+2384,"O=C(OCC1CC1)c1cnc(Oc2ccccc2)cn1
+",[O][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N],2.8357,0.776239751799,2.11845213491398
+213495,"CNC(=O)C[C@H](C[NH3+])N1CCC(C[NH+](C)C)CC1
+",[C][N][C][=Branch1][C][=O][C][C@H1][Branch1][Ring1][C][NH3+1][N][C][C][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][C][Ring1][#Branch2],-2.4105,0.525826931857,4.61498914055334
+96046,"CC1=C(C(=O)Nc2cc(C(=O)NCCc3c(C)noc3C)ccc2C)SCCO1
+",[C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][C][C][S][C][C][O][Ring2][Ring1][N],3.50576,0.733006002472,2.65923928049558
+189612,"C#CCNCC(=O)N[C@H](CC)C(=O)[O-]
+",[C][#C][C][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1],-2.1461,0.398810659486,3.65848719091503
+70497,"CCC([NH3+])(CC)C(=O)N(CCC(=O)[O-])C(C)C
+",[C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],-0.8359,0.663124057587,4.01528160867419
+21367,"O=S(=O)(Cc1ccccc1)/N=C(\[O-])CCOc1ccccc1
+",[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=C][Branch1][C][\O-1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7443,0.579609043376,2.50605742312082
+62191,"Cc1cccc(Cc2cnc(NC(=O)N[C@@H](C)c3ccc(C)o3)s2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][S][C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][S][Ring1][P][=C][Ring2][Ring1][Branch2],4.82644,0.658765510747,2.79188258445245
+217654,"Cc1ncsc1CN[C@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
+",[C][C][N][=C][S][C][=Ring1][Branch1][C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][C][NH2+1][Ring1][Branch1],1.43562,0.874452835986,4.73605640092207
+247939,"CC(C)COc1cccc(C(=O)N(C)C)c1
+",[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O],2.4232,0.781102711321,1.73036135549144
+70320,"CC(C)OCCCNC(=O)c1cnc2nc([O-])[nH]c(=O)c2c1
+",[C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Branch1][C][O-1][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N],-0.0634,0.74280210137,2.9672719069976
+118260,"O=C(Cc1cccc2ccccc12)Nc1nnc(-c2ccccc2)s1
+",[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],4.5395,0.564743382026,1.88678325280866
+134814,"COc1ccc(/C=C/C(=O)N2CC[C@H](C(N)=O)c3ccccc32)c(OC)c1
+",[C][O][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][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],2.7228,0.821141586753,2.85173024733228
+173565,"CCCCn1ncc(C(=O)N[C@@H](CO)c2ccco2)c1C
+",[C][C][C][C][N][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][S][C],2.04802,0.821621741207,2.90640849056926
+120093,"CSC[C@](C)(O)CNC(=O)c1cc(C)ccc1-n1ccnc1
+",[C][S][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1],2.02452,0.858897043694,3.12861205231797
+127186,"COCC1CCN(C(=O)Nc2cc(F)c(OC)cc2OC)CC1
+",[C][O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C][C][C][Ring2][Ring1][Ring2],2.7332,0.899148966314,2.13672823451229
+3266,"O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(Br)cc1
+",[O][=C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.7189,0.574262630611,1.64895377248891
+128748,"Cc1cc([C@@H](C)NC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)s1
+",[C][C][=C][C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1],3.90014,0.856882646256,2.91608971889319
+126320,"CCN(C[C@H]1CCCO1)C(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1
+",[C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1],3.4063,0.650577435819,2.78365439147907
+113460,"Cc1cc(CN(C)C(=O)c2cccc(OCC(F)F)n2)no1
+",[C][C][=C][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][=N][O][Ring2][Ring1][Branch1],2.29412,0.819937506335,2.66743458038978
+228224,"Cc1cncc(NC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c1
+",[C][C][=C][N][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch2],2.65812,0.892148301003,2.12098417861013
+44710,"COc1ccccc1[C@@H](CNC(=O)Cc1n[nH]c(=O)c2ccccc12)[NH+]1CCCC1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1],1.0104,0.553156259964,3.75104819119071
+81263,"COCCOC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12
+",[C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][Ring1][#Branch2],2.6259,0.544985624016,2.36545607134148
+81323,"CCC(=O)N[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1
+",[C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S],2.3482,0.899259162155,2.332210837375
+9483,"CC(C)(C)c1ccc(C(=O)N/C(=C/c2ccc(O)cc2)C(=O)[O-])cc1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1],2.2105,0.838894818651,2.4138860778056
+157736,"Cc1noc(C)c1[C@H](C)NS(=O)(=O)C[C@H]1CCC[NH2+]C1
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1],0.24524,0.835285325531,4.57274914108719
+128334,"COc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1N1CCCC1=O
+",[C][O][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][P][N][C][C][C][C][Ring1][Branch1][=O],3.2762,0.848728338097,2.06238552189093
+153091,"NC(=O)c1cncc(-c2ccc(F)cc2)c1
+",[N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N],1.9866,0.838435679681,1.77392078304064
+197242,"CC[NH+](C[C@@H]1CC=CCC1)C[C@@H](C)C(=O)OC
+",[C][C][NH1+1][Branch1][#Branch2][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C],1.0566,0.5632425034,4.79286224904752
+24206,"COC(=O)c1cc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc([N+](=O)[O-])c1
+",[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2],3.8558,0.38524099253,2.36352721045181
+64148,"CCC(=O)N[C@H]1CCC[NH+](Cc2c(C)nn(Cc3ccccc3Cl)c2C)C1
+",[C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][C][Branch1][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=C][C][C][Ring2][Ring1][=Branch1],2.27514,0.797452794423,4.022171788211
+125867,"C[C@H](NC(=O)[C@H](C)[NH+]1CCC(O)(C(F)(F)F)CC1)c1ccc(F)cc1
+",[C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.3635,0.715642128684,4.25008502858986
+35786,"C[C@@H]1SCCC[C@H]1N[C@@H]1CC[NH+]2CCCC[C@H]12
+",[C][C@@H1][S][C][C][C][C@H1][Ring1][=Branch1][N][C@@H1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch2][Ring1][=Branch1],1.0698,0.778246364495,5.71643539006406
+211295,"CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)Nc3ccc(F)cc3C)cc2)C1=O
+",[C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][=C][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][=C][Ring1][P][C][Ring2][Ring1][P][=O],5.10646,0.515463532279,2.48179002432779
+139883,"Cn1ncc2c(NCCc3ccncc3)nc(-c3ccncc3)nc21
+",[C][N][N][=C][C][=C][Branch1][N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2],2.4749,0.60443479535,2.38752566445107
+170867,"Cc1nc(C)c([C@@H](C)[NH+](C)Cc2cn[nH]c2C(C)(C)C)s1
+",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][Ring2],2.55644,0.90983986873,4.52212717092313
+166748,"CCCCNC(=O)[C@@H]1CCCN(C(=O)Nc2cc(C#N)ccc2OC(C)C)C1
+",[C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1],3.50568,0.685410047551,2.70600884043409
+21469,"O=C(c1cnccn1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
+",[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][C][Ring2][Ring1][C],0.6711,0.759322259843,2.31007402387662
+207121,"COC(=O)c1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(C)C)cc3)C2)nc1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][S][N][=C][Ring2][Ring1][Branch2],3.7083,0.777303984983,2.60349562045057
+143075,"CONC(=O)c1ccccc1Nc1ccccc1
+",[C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7214,0.806470702387,1.73355891711617
+234938,"Cc1ccc([C@@H]2CSCCN2C(=O)N[C@@H]2CCC(=O)N(C)C2)o1
+",[C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][O][Ring2][Ring1][=Branch1],2.00832,0.900940405381,3.5960884925265
+146407,"CCC(=O)Nc1nnc(SCC(=O)Nc2cccc(C)c2)s1
+",[C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][Ring1][P],2.92582,0.620259908752,1.99662906438279
+159429,"C[C@@H](OC[C@H]1CCCO1)C(=O)Nc1cc(-n2cccc2)ccc1F
+",[C][C@@H1][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O][F],3.139,0.872140795016,3.06196256805002
+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
+222151,"Cc1nnc2ccc(N3CCC[C@@H](C(=O)NC4CCCC4)C3)nn12
+",[C][C][=N][N][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][=N][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],1.70792,0.935448143363,2.85247367710718
+171445,"CC(C)[NH2+]CCN1C[C@H](C)O[C@H](C)C1
+",[C][C][Branch1][C][C][NH2+1][C][C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2],0.0674,0.716263565932,4.33151446874527
+162100,"O=C([O-])[C@@H]1CCCN(C(=O)/C=C/c2cccc(F)c2)C1
+",[O][=C][Branch1][C][O-1][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P],0.8274,0.780428277888,2.97262188828882
+83425,"CC[C@](C)(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)[O-]
+",[C][C][C@][Branch1][C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1],1.0069,0.860728048506,2.99562419175458
+114588,"COc1ccc(Cl)cc1[C@H](CC(C)C)NC(=O)c1cccc[n+]1[O-]
+",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1],3.4992,0.627081095569,2.99187783295133
+111849,"CC1=c2cc(Cl)ccc2=[NH+][C@@H]1C(=O)NC[C@H]1Cc2cc(-c3nc(C)cnc3C)ccc2O1
+",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=NH1+1][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][Branch1][=N][C][=N][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][=C][O][Ring1][P],0.78674,0.629685402056,4.18036902492409
+43012,"Cc1nc(CN[C@@H]2CCSc3ccc(F)cc32)c(C)s1
+",[C][C][=N][C][Branch2][Ring1][Ring2][C][N][C@@H1][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][Ring1],4.22574,0.881722056075,3.18659619424602
+184209,"C[C@@H](NC(=O)[C@@H](C)NC(=O)C(C)(C)C)C(=O)[O-]
+",[C][C@@H1][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][=O][O-1],-1.2082,0.682367656298,3.40367513233152
+66674,"COc1cccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2F)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=S][N][C@H1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch2],3.2658,0.708455039997,2.62961770263802
+73466,"CCOC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCN(C(=O)OC)C2
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][S][C][=C][Ring1][S][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2],1.1368,0.563574862505,2.52126107536738
+116385,"COc1ccc(-c2nnc(S[C@@H](C)c3nnnn3-c3ccccc3)n2N)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=N][N][=C][Branch2][Ring1][Branch1][S][C@@H1][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][N][C][=C][Ring2][Ring1][#Branch2],2.4965,0.391888281882,2.82005762412903
+147833,"Cc1occc1C(=O)NC1CC[NH+](CN2Cc3ccc(F)cc3C2=O)CC1
+",[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][C],1.11772,0.856258860916,3.51850358421564
+34675,"CCC([NH3+])(CC)c1nc2cc(F)c(F)cc2[nH]1
+",[C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][C][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][NH1][Ring1][O],2.0983,0.851133820016,3.39091541127199
+193418,"CO[C@H](C)c1ncc(C=O)cn1
+",[C][O][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][Ring1][C][=O][C][=N][Ring1][Branch2],0.9965,0.637197981785,3.31360547148804
+81067,"COCCCNC(=O)c1cccc(-c2cnc(N3CCCCC3)nc2)c1
+",[C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N][=C][Ring2][Ring1][C],2.9002,0.768170299782,2.09834082549605
+228800,"O=C(CN1CCOCC1)NC(=O)NC1CCCCC1
+",[O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.4771,0.797482217754,1.97172111135669
+126116,"CC[C@@]1(c2ccc(NC(=O)CCc3ncc(-c4ccc(F)cc4F)o3)cc2)CCC(=O)NC1=O
+",[C][C][C@@][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][Ring1][=N][C][=C][Ring2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][#C][=O],4.2755,0.484826399419,3.11030772103468
+142134,"C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2n[nH]c3ccccc23)[C@@H]1C
+",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring2][Ring1][=Branch1][C],2.6606,0.841556885337,3.13804256573824
+156921,"O=C(NCCCc1ccccn1)c1ccc(N[C@@H]2CCc3cccnc32)nc1
+",[O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][N][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][S],3.3336,0.609825487701,2.8656759538582
+68974,"CC[C@H]1C[NH2+][C@@H](C(C)(C)C)CN1Cc1cscc1C
+",[C][C][C@H1][C][NH2+1][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][#Branch2][C][C][=C][S][C][=C][Ring1][Branch1][C],2.62882,0.899767867581,4.67421772224878
+214391,"C[C@H](C[C@@H]1CCCC[NH2+]1)[NH2+][C@@H]1CCC[C@H](O)C1
+",[C][C@H1][Branch1][#Branch2][C][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1][NH2+1][C@@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1],-0.2522,0.646682129722,5.86754561453187
+206084,"CC1(C)CCC[C@@H]1NC(=O)NCC1CCC1
+",[C][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2],2.6644,0.757092812969,2.94762427354042
+91943,"Cc1ncsc1CCS(=O)(=O)c1nccn1-c1cccc(F)c1
+",[C][C][N][=C][S][C][=Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.79272,0.70458296617,2.75738474338803
+220517,"O=[N+]([O-])c1cnn(-c2nc(C3CC3)ns2)c1
+",[O][=N+1][Branch1][C][O-1][C][C][=N][N][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][S][Ring1][Branch2][C][=Ring1][=N],1.5094,0.601793303381,2.97098847534833
+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
+38877,"Cc1oc(-c2ccccc2)nc1C[S@@](=O)Cc1nc2ccccc2s1
+",[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][S@@][=Branch1][C][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],4.70862,0.4892019926,2.90917580340791
+223864,"O=C([C@H](Cl)S(=O)(=O)c1ccccc1)N1CCOCC1
+",[O][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],0.884,0.789793818731,2.71948292881253
+41232,"O=c1cc(CNc2ccc3c(c2)OCCO3)c2cc3c(cc2o1)CCC3
+",[O][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1][C][C][C][Ring1][Branch2],3.665,0.711695541311,2.38952179715597
+222087,"Cc1coc(-c2ccc(C)c(NC(=O)C(=O)NCC(C)(C)c3ccncc3)c2)n1
+",[C][C][=C][O][C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch1][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][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][N],3.38594,0.63624048938,2.61715381041011
+27740,"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)[C@@H](C#N)C(=O)NC1CCCCC1
+",[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][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],2.68018,0.790900112591,3.35723658479057
+192509,"Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1ccnn1C)n2C
+",[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][/C][=Branch1][=C][=N][/C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][N][Ring1][#C][C],2.33124,0.693239663267,2.69721550372129
+161249,"C#Cc1ccc(OC)c(F)c1
+",[C][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2],1.8156,0.558462276219,2.01618802860492
+167932,"Cc1ccc(CN(C)Cc2ccc(N3CCCC3)[nH+]c2)s1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][NH1+1][=C][Ring1][O][S][Ring2][Ring1][Ring2],3.10282,0.835134887647,3.31624816015474
+224438,"O=C(NCCCn1cccn1)N1CCN(Cc2cccc(Cl)c2Cl)CC1
+",[O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C],3.1074,0.754186276578,2.27658518177135
+28491,"Cc1ccccc1CN1C(=O)CCn2nccc21
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][Ring1][Branch1][Ring1][#Branch2],2.12842,0.810473658131,2.43030004137653
+240843,"COC(=O)[C@@H](C)Sc1nc(-c2cccs2)cc(C(F)(F)F)n1
+",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C],3.8775,0.461370372955,2.94753488964458
+247414,"C/C=C/C=C/C(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1
+",[C][/C][=C][/C][=C][/C][=Branch1][C][=O][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],2.8428,0.632057257565,3.23022171874968
+29905,"NC(=O)C1CC[NH+]([C@@H]2CC(=O)N(CCc3ccccc3F)C2=O)CC1
+",[N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][=Branch2][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C][=O][C][C][Ring2][Ring1][=Branch1],-0.7241,0.719379716802,3.94912771368941
+43563,"CCNc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N
+",[C][C][N][C][O][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=N][C][=Ring2][Ring1][Ring1][C][#N],4.22408,0.706709794985,2.13584621058343
+80184,"CN(CC(C)(C)O)C(=O)Nc1ccc(Br)c2ccccc12
+",[C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],3.8369,0.855305939487,2.31964604958197
+42820,"N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)[O-])CC1
+",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],-0.29112,0.788272610921,2.51498236881801
+115851,"CC(C)COc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1
+",[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],4.0391,0.730920236076,2.07113607436081
+73770,"Cn1cc(CCCOC(=O)c2cc3ccccc3c(=O)[nH]2)cn1
+",[C][N][C][=C][Branch2][Ring1][#Branch2][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=N][Ring2][Ring1][=Branch1],2.0512,0.580369936957,2.31302229045635
+207531,"Clc1ccc2oc(SCc3noc(-c4ccsc4)n3)nc2c1
+",[Cl][C][=C][C][=C][O][C][Branch2][Ring1][Ring1][S][C][C][=N][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1],4.885,0.467697111875,2.57309921517492
+154897,"CS[C@@H]1CCC[C@H]1N(C)C(=O)c1ccnc(OC2CCC2)c1
+",[C][S][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O],3.369,0.818109272756,3.51376817141398
+228513,"C[NH+](C)CCN(Cc1ccco1)C(=O)c1cnc(-c2ccccc2)nc1
+",[C][NH1+1][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N],1.5235,0.707698445182,2.97335872023289
+147050,"CCCCSCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1
+",[C][C][C][C][S][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][=C],2.52528,0.717053234671,2.33729711563118
+9331,"Cc1cc(C)n(C[C@H]2CCCN2c2ccc(C#N)cn2)n1
+",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][C@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][N][=Ring2][Ring1][Ring2],2.43562,0.866558984625,2.9825374605823
+230310,"CC(C)Cn1c(C[NH+]2C[C@@H]3CCC[C@H]2C3)cnc1S(=O)(=O)Cc1ccccc1
+",[C][C][Branch1][C][C][C][N][C][Branch1][=C][C][NH1+1][C][C@@H1][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1][=C][N][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4703,0.773527155134,5.09961600072861
+227586,"Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cc(C3CC3)[nH]n1)C2
+",[C][C][=C][N][C][=Branch1][Ring2][=NH1+1][Ring1][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][Ring2][Ring1][C],0.95592,0.894093234432,4.16734822981307
+38954,"COc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)s3)n2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1],5.2528,0.588048306485,2.44492368905775
+89311,"COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P],2.76322,0.748887681054,1.94289794215912
+229384,"CO[C@@H](C(=O)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1)c1ccccc1
+",[C][O][C@@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][Branch2][Ring1][Ring2][C][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],4.2367,0.728805935974,2.91077490585535
+63290,"Cc1ccccc1[C@H]1C(=O)NC(=O)C[C@@H]1C1CC1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C@@H1][Ring1][Branch2][C][C][C][Ring1][Ring1],2.15132,0.811743320943,3.12771593252683
+24333,"CSc1nc2nc(C)c3c(=O)n(C[C@H]4CCCO4)ccc3n2n1
+",[C][S][C][N][=C][N][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=Ring1][=N][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1],1.64852,0.685196844382,3.27207780892816
+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
+88468,"COC[C@H](O)C[NH+]1CCC(NC(=O)c2ccc3[nH]cnc3c2)CC1
+",[C][O][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C],-0.6527,0.589464546797,4.04962082474215
+98444,"CCCCn1ncc2c1NC(=O)C[C@H]2c1c[nH]nc1C1CCCCC1
+",[C][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],3.9281,0.835964975567,3.66508286347113
+237379,"O=P1(Nc2ccc(F)cc2)COc2ccccc2OC1
+",[O][=P][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring1],3.9021,0.824887103194,2.93577149830921
+184992,"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCN(Cc3ccon3)CC2)C1
+",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][N][C][Ring2][Ring1][Ring2],-0.4326,0.819253169353,4.11383004174651
+10842,"CC[NH2+][C@]1(CO)CC[C@@H](N2CCO[C@H]3CCC[C@@H]32)C1
+",[C][C][NH2+1][C@][Branch1][Ring1][C][O][C][C][C@@H1][Branch1][=C][N][C][C][O][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][C][Ring1][S],0.1066,0.781646549145,4.98187370477299
+10886,"CN1CC[NH+](C)C[C@H]1[C@@H](O)Cc1ccc(C(C)(C)C)cc1
+",[C][N][C][C][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C@@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],0.7162,0.87350142639,4.35777607806036
+32234,"Cc1ccc(/C=c2\s/c(=C(\C#N)C(=O)C(C)(C)C)n(C3CC3)c2=O)o1
+",[C][C][=C][C][=C][Branch2][Ring2][Branch1][/C][=C][\S][/C][=Branch2][Ring1][C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][P][=O][O][Ring2][Ring1][Branch2],2.2644,0.847045991669,3.00643332572888
+155318,"Cn1c(-c2ccc(Cl)c(Cl)c2)c[nH]/c1=N\C(=O)c1cccc([N+](=O)[O-])c1
+",[C][N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][NH1][/C][Ring1][=N][=N][\C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.9763,0.521956832309,2.82122756638674
+185145,"CCN[C@H](c1c(F)cccc1F)C(OC)OC
+",[C][C][N][C@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][Ring1][O][C][O][C],2.2343,0.78150053279,3.11994557249236
+97389,"O[C@@H](c1cccc(Cl)c1F)[C@@H]1CCOC2(CCSCC2)C1
+",[O][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C@@H1][C][C][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][O],4.2049,0.845798956701,4.25561458250183
+11022,"COc1ccc(-c2nc(Cn3cnc4ccsc4c3=O)no2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=N][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1],2.5649,0.566438325365,2.353054782012
+186679,"Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3Cl)CC2)c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][=C][Ring2][Ring1][N],2.97404,0.749426630065,2.09261193006823
+49337,"CC[NH2+][C@@H](Cc1ccccc1)[C@@H]1CN(CC)CCO1
+",[C][C][NH2+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][Ring1][C][C][C][C][O][Ring1][Branch2],0.9017,0.838650855416,3.80723949201748
+195898,"COc1cc(NC(=O)Cn2c(=O)oc3ccccc32)cc(OC)c1OC
+",[C][O][C][=C][C][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][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C],2.259,0.72822669595,2.06520124921076
+216771,"[NH3+][C@@H]1CCC[C@@H]([NH2+]CCCOc2ccccc2)C1
+",[NH3+1][C@@H1][C][C][C][C@@H1][Branch1][=C][NH2+1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],0.572,0.726383088706,4.4149391952264
+16246,"C[C@H](C#N)CN(C)S(=O)(=O)c1ccc(Cl)nc1
+",[C][C@H1][Branch1][Ring1][C][#N][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],1.51518,0.78710513526,2.93976349891376
+101640,"N#Cc1ccnc(SC[C@H](O)c2ccccc2)c1
+",[N][#C][C][=C][C][=N][C][Branch1][#C][S][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S],2.77898,0.849500080891,2.69904749099412
+225780,"Cc1cc(C)n(-c2cc(NC[C@@H](C)c3ccccc3)ncn2)n1
+",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][S][N][=Ring2][Ring1][=Branch1],3.49474,0.766122949983,2.73879319354354
+247561,"C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)C1
+",[C][C@H1][C][C@H1][Branch1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][=Branch2],1.4245,0.864228147558,3.88789966751625
+156546,"O=c1[nH]c(N2CCC[C@H]3CCC[C@@H]32)nc2c1cnn2-c1ccccc1
+",[O][=C][NH1][C][Branch1][=C][N][C][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][=N][C][=C][Ring1][#C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8777,0.775759283462,3.29178939759722
+162641,"CCNC(=O)CNC(=O)Nc1cc(F)c(N2CCCC2)c(F)c1
+",[C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][=N],1.8226,0.77798700172,2.18119169605076
+106834,"O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],2.3038,0.663808273,1.93714412641753
+217069,"C[C@H](C(=O)N(Cc1ccccn1)c1ccc(Cl)cc1)n1cncn1
+",[C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1],3.1209,0.705560492193,2.80855995517694
+159701,"Cc1cc(NC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)nn1C
+",[C][C][=C][C][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][=N][N][Ring2][Ring1][=Branch1][C],3.68282,0.808732964566,2.91731338970228
+32034,"CCCn1cc(NC(=O)N2CCC(C)(C(=O)OCC)CC2)cn1
+",[C][C][C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring2],2.4902,0.84419612804,2.5180361672046
+230079,"CCCC[C@@H](NC(N)=O)C(=O)N[C@@H]1CCCc2c1cnn2C
+",[C][C][C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C],1.1408,0.743452571453,3.18097245892974
+142941,"Cc1ccc(NC(=O)c2ccccc2SCC(=O)NC(C)C)c(Br)c1
+",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring2][Ring1][Branch2],4.62652,0.639659206288,1.99723919604286
+58786,"O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(N2CCCCCC2)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][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N],3.4156,0.742288248796,1.93745182233621
+12006,"CC(C)N(CCCO)C(=O)Cc1c(F)cccc1F
+",[C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],2.1267,0.863946363617,2.22882631909013
+115013,"C[C@@H](NC(=O)CCS(C)(=O)=O)C1CCCCC1
+",[C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][C][C][Ring1][=Branch1],1.5061,0.823408813427,2.63954122466627
+104770,"O=C1C=C(c2ccccc2)O[C@]1(c1ccccc1)[NH+]1CCOCC1
+",[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@][Ring1][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1],1.3949,0.938181252996,3.93401366472519
+142089,"COc1ccccc1C[C@@H]([NH3+])[C@@]1([NH+](C)C)CCC[C@@H](C)C1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][NH3+1][C@@][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch2],0.9416,0.845440089804,4.55583915219131
+161660,"C=CCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1
+",[C][=C][C][S][C][=N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2684,0.262670972913,2.26055192861533
+176691,"CCn1c(SCc2ccc(F)cc2Cl)nnc1-c1cnccn1
+",[C][C][N][C][Branch1][#C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=N][N][=C][Ring1][#C][C][=C][N][=C][C][=N][Ring1][=Branch1],3.8398,0.634358845334,2.3542754373095
+76868,"Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@@H]2CCC[C@H]2O)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][O][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][C][=C][Ring2][Ring1][Branch2],2.58341,0.689919903431,3.08409063328577
+42988,"CC(=O)NCCNC(=O)NCc1ccccc1Oc1ccccc1
+",[C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4142,0.683431360803,1.86553514512714
+140191,"O=C(Nc1cccc(CN2CCn3c(nnc3C(F)(F)F)C2)c1)c1ccc(F)cc1
+",[O][=C][Branch2][Ring2][=Branch1][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.7041,0.63712919967,2.30698715491014
+242640,"O=C1C[C@H](C(=O)OCCCOc2ccccc2Cl)c2ccccc2N1
+",[O][=C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2],3.7781,0.610642734542,2.62287353786523
+221592,"NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C[C@H]1CCCO1
+",[N][C][=Branch1][C][=O][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][C][=C][Ring1][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C@H1][C][C][C][O][Ring1][Branch1],0.7701,0.642741543139,3.0301874460379
+155488,"N#Cc1nccnc1Sc1ccccc1
+",[N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],2.49948,0.767757038326,2.31244920272
+180801,"Cc1ccc(CC(=O)NCc2ccc(O)c(F)c2)cc1O
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O],2.40422,0.809425320311,1.98555423051175
+57599,"O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
+",[O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][S],4.3425,0.38739579017,2.09750875536029
+200190,"CC(C)COC(=O)N1CCN(CCn2cc([N+](=O)[O-])ccc2=O)CC1
+",[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][C],1.1667,0.569950521514,2.3689100990529
+105125,"C[C@@](O)(CNC(=O)c1csnn1)c1ccc(F)cc1F
+",[C][C@@][Branch1][C][O][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],1.4538,0.904879259903,3.11275481036674
+44724,"Cc1sc(C(=O)N2CCN(CCC(C)(C)C)CC2)cc1[N+](=O)[O-]
+",[C][C][S][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=C][C][=Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],3.15872,0.615417010915,2.42339163401602
+234882,"O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCC1
+",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C][C][C][Ring1][Ring2],2.552,0.903638642779,1.77124125121683
+88596,"COc1ccc(C)cc1NC(=O)COC(=O)c1cccnc1Cl
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl],2.84752,0.666854284439,1.87590347489691
+194589,"O=c1c2cc3c(=O)n(O)c(=O)c3cc2c(=O)n1O
+",[O][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring1][N][C][=Branch1][C][=O][N][Ring1][S][O],-1.613,0.489572532482,2.75419857898072
+103793,"COC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=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][O][C][C][Ring1][=Branch1][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],3.08,0.358768652634,2.31130894835764
+103981,"O=C(/C=C/c1nc2ccccc2s1)Nc1ccccc1S(=O)(=O)C(F)F
+",[O][=C][Branch1][S][/C][=C][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F],3.9445,0.642589179583,2.44170662328874
+20213,"N#Cc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1
+",[N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],0.53698,0.892957282095,1.91718669735525
+171780,"C#CCn1cc(CN(C)Cc2ccc(F)c(C(F)(F)F)c2)cn1
+",[C][#C][C][N][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=N][Ring2][Ring1][Ring2],3.3062,0.610270217903,2.66196614660021
+241869,"COCCN1C[C@@H](C(=O)Nc2nccs2)CC1=O
+",[C][O][C][C][N][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=O],0.5765,0.864507175955,2.72477460550856
+73965,"O=C1CCCN1c1ccc(S(=O)(=O)NCCn2ccnc2)cc1
+",[O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][P],0.9884,0.865780781857,2.25235935339341
+112571,"CC[C@@H](NC(=O)N1CC[C@H]([NH+](CC)CC)C1)c1ccc(OC)cc1
+",[C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Branch2][NH1+1][Branch1][Ring1][C][C][C][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],1.8549,0.804621533766,3.87809782487626
+29416,"Cc1cc(NC(=O)c2ccccn2)ccc1S(N)(=O)=O
+",[C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][S][Branch1][C][N][=Branch1][C][=O][=O],1.28972,0.899181356348,1.94065901217465
+21191,"O=C(NCC1(c2ccccc2)CCC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
+",[O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C],4.1686,0.77233491758,2.56264986057245
+242005,"O=[N+]([O-])c1cc(CO)ccc1Sc1cccc(F)c1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.3774,0.674765158678,2.16063675194251
+226766,"COc1ccccc1S(=O)(=O)N(C)c1c(C)noc1C
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],2.12514,0.86708708016,2.33162092359656
+85270,"CCc1cccc(C)c1NC(=O)[C@H]1CCCN(c2nccc(C)n2)C1
+",[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][=N],3.51094,0.905554356465,2.63951248694432
+11803,"CC[NH+](Cc1nc([O-])c2oc3ccccc3c2n1)[C@@H](C)c1cccc(O)c1
+",[C][C][NH1+1][Branch2][Ring1][Branch2][C][C][=N][C][Branch1][C][O-1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring1][=C][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],2.3212,0.569025922757,4.37914879804327
+230757,"CCC[C@@H](C[NH3+])C(O)(CC)CC
+",[C][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][Branch1][C][O][Branch1][Ring1][C][C][C][C],1.1957,0.631876799582,4.29006845366715
+18564,"C[C@@H]1CN(S(=O)(=O)N2CCC(OCc3ccc(F)cc3)CC2)[C@H](C)CO1
+",[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@H1][Branch1][C][C][C][O][Ring2][Ring1][=Branch2],2.1607,0.780811463677,3.22822983582998
+96238,"CCn1ncnc1[C@H](C)NC(=O)c1cn(CC)c2nc(C)ccc2c1=O
+",[C][C][N][N][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=N][=O],1.82722,0.759260285329,3.07046717576763
+114989,"CC(=O)c1c(C)[nH]c(C(=O)N2CC[C@@H](C)Sc3ccc(C(F)(F)F)cc32)c1C
+",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring1][S][=C][Ring2][Ring1][Branch2][C],5.38404,0.654338761011,3.16989092327433
+118350,"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)C(=O)Nc1cccc2ccccc12
+",[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][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.1977,0.730836617912,2.68708200358112
+80038,"CCOCC(=O)NNC(=O)NCc1nc(C)c(C)s1
+",[C][C][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1],0.62684,0.704860846096,2.48325012695647
+225759,"COc1cc2nc(C)sc2cc1NC(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
+",[C][O][C][=C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2],1.80042,0.793998087224,3.97508289950312
+43498,"Cc1cc(Nc2ccn(C)n2)ncc1[N+](=O)[O-]
+",[C][C][=C][C][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],1.77532,0.649277270822,2.57351764567034
+243972,"CCc1ccc([C@@H]2CCCCCN2C(=O)CNC(=O)NC)o1
+",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][O][Ring2][Ring1][Ring2],2.2147,0.897797169458,2.88760806582324
+13055,"O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@@H](c2nnc(-c3ccc4c(c3)OCO4)o2)C1
+",[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C@@H1][Branch2][Ring1][=Branch2][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][Ring2][Ring1][Ring2],3.687,0.584972209625,2.81785402673447
+6817,"Cc1[nH]c2c(F)cc(F)cc2c1CCNC(=O)[C@H]1NCCc2[nH]c[nH+]c21
+",[C][C][NH1][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][C][=Branch1][C][=O][C@H1][N][C][C][C][NH1][C][=NH1+1][C][=Ring1][Branch1][Ring1][=Branch2],1.44242,0.573246978742,4.1537504398009
+30260,"Cc1occc1-c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)o1
+",[C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][=C][S][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][O][Ring2][Ring1][Branch2],3.86502,0.548889701585,3.07239039037084
+223901,"[NH3+]C1CC(OC(=O)Nc2ccccc2C(F)(F)F)C1
+",[NH3+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C],2.0268,0.871071956022,2.79626613809465
+214493,"[NH3+][C@H](CCC[C@@H]1CCCO1)[C@@H]1CSCCO1
+",[NH3+1][C@H1][Branch1][O][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C@@H1][C][S][C][C][O][Ring1][=Branch1],1.0782,0.799891301131,4.54866885613959
+114492,"CC(C)[C@H](NC(=O)c1cccc(CS(C)(=O)=O)c1)c1cccs1
+",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1],3.4198,0.849499442853,2.60727361312396
+169728,"Cc1cccc(N2CCN(C(=O)c3noc4c3COc3ccccc3-4)C[C@H]2C)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C@H1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],3.89332,0.64367683265,2.98603227815487
+248839,"Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][C][=C][Ring2][Ring1][O],3.60512,0.620677397373,2.6922371978605
+64795,"CCCC[C@@H](NC(N)=O)C(=O)NC(C)(C)c1nc(C)c(C)s1
+",[C][C][C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1],2.33834,0.7179448083,3.14727019468436
+234825,"CCc1c(NC(=O)C2C[C@@H](C)O[C@H](C)C2)noc1-c1ccc(Cl)s1
+",[C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=N][O][C][=Ring1][S][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],4.761,0.807115225271,3.70239013256856
+206027,"Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1Cl
+",[N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1][Cl],3.2961,0.353591550251,2.48964724185984
+161297,"O=C(CNC(=O)Nc1ccc(N2CCOCC2)c(F)c1)NC1CC1
+",[O][=C][Branch2][Ring1][=N][C][N][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][N][C][C][C][Ring1][Ring1],1.0624,0.76105541489,2.0737481886054
+176181,"Cc1ccc(NC(=O)[C@H](C)N2CCN(c3ccccc3F)CC2)c(F)c1
+",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2],3.42242,0.889992193711,2.32767291865488
+105084,"CCNC(=O)C1CCN(C(=O)/C=C(/C)c2cccc(C(F)(F)F)c2)CC1
+",[C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1],3.4834,0.809236480653,2.31311833020039
+45277,"Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCCCc3ccccc3)c2=O)c1
+",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][=C][Ring2][Ring1][#C],3.57974,0.429472454459,2.36036005177886
+35781,"Cc1cc(C)c2c(OCC(=O)N[C@H](C)c3ccc(C)c(F)c3)nn(C)c2n1
+",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][#Branch2],3.28886,0.735473420692,2.84187830510665
+158355,"Cc1c(O)c(C[NH+]2CCC(C)CC2)cc2c(-c3ccccc3)cc(=O)oc12
+",[C][C][=C][Branch1][C][O][C][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch2][=Ring1][=N],3.28882,0.689452490442,3.43725363416569
+7325,"CSCc1ccnc(NCc2[nH]c(-c3ccccc3)c[nH+]2)c1
+",[C][S][C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1+1][=Ring1][O][=C][Ring2][Ring1][Ring1],3.3659,0.719718419963,3.28721566487906
+178076,"CN(C(=S)S[C@@H]1CS(=O)(=O)C=C1Cl)[C@@H]1CCS(=O)(=O)C1
+",[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=S][S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][#Branch1][Cl][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.0006,0.675901591614,4.44350952108456
+207130,"COc1ccc2nc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)sc2c1
+",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.58258,0.739019564308,2.48726914999958
+225050,"C[C@H]1S[C@@]2(C(=O)Nc3ccccc32)N(c2ccc(Oc3ccccc3)cc2)C1=O
+",[C][C@H1][S][C@@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][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][O][=O],4.7523,0.656397690512,3.55485511436012
+41851,"COc1cccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(C[C@H]2CCCO2)C4)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C][=C][Branch1][C][C][O][C][=C][C][=Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][O][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][P][=C][Ring2][Ring1][=N],4.23322,0.583676530734,3.15008523606022
+225771,"CCc1nn(C)c(OC)c1CNC(=O)c1cc2cc(Cl)ccc2o1
+",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],3.3207,0.754556493599,2.54911868229082
+25121,"CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
+",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S],1.5576,0.823307466464,2.15074917204986
+199859,"CCOc1ccccc1/C=C/C(=O)Nc1ccc(N2CCCCC2)cc1
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N],4.7275,0.732172265527,1.92386835586042
+135876,"CC(=O)c1ccccc1OCCC1CCCCC1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1],4.2384,0.697132029143,1.80415033723452
+67131,"O=C(CNc1ccccc1C(=O)NC[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2
+",[O][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.4172,0.647460218806,2.63468986589531
+76325,"C[C@@H](c1ccc(F)c(F)c1)N(C)CCc1nc2ccccc2c(=O)[nH]1
+",[C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],3.4368,0.755915209848,2.81023408731578
+120915,"C[C@H](NC(=O)c1cccs1)C(=O)NCc1ccnc(-n2ccnc2)c1
+",[C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O],1.7635,0.710340840832,2.80981392248062
+43908,"C[C@@H](NC(=O)N[C@@H](CCCO)c1ccccc1)[C@H]1CCCO1
+",[C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][O][Ring1][Branch1],2.3669,0.724615553724,3.18414708144306
+233217,"COc1ccc(C2(CNC(=O)CC3CCC3)CCOCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C][O][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1],3.0498,0.866993319754,2.27065515758922
+4137,"CCCCC[NH+]1CCN(C(=O)N(C)C)CC1
+",[C][C][C][C][C][NH1+1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O],0.0587,0.695840068578,3.99113903478889
+74293,"COc1cc(CN(C)C(=O)Cn2c(=O)oc3ccccc32)ccc1SC
+",[C][O][C][=C][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch1][S][C],2.9836,0.616371631986,2.32672095416334
+201867,"CC(=O)NNC(=O)c1ccsc1NC(=O)CCSc1ccccc1
+",[C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6499,0.54190244489,2.25362194426151
+131028,"O=C(O[C@@H]1CC[NH2+]C1)C1CCOCC1
+",[O][=C][Branch1][=Branch2][O][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1],-0.7081,0.625675236637,4.26668346899424
+11414,"Cn1c(CC(=O)NNC(=O)CCS(=O)(=O)c2ccccc2)nc2ccccc21
+",[C][N][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],1.1272,0.610644052201,2.22496859626928
+159958,"N#Cc1cccc(NC(=O)CC[C@@H]2CCCO2)c1
+",[N][#C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][S],2.45598,0.884040991519,2.42654985785802
+12680,"Cc1nc2ccccc2n1CCNC(=O)NNC(=O)Nc1ccccc1
+",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.38062,0.54277151036,2.10675010484828
+89375,"NC(=O)[C@@H]1COCCN1C(=O)[C@@H]1SCCc2sccc21
+",[N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][S][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2],0.7912,0.890556945975,3.81577761366725
+23606,"CC1CC[NH+]([C@@H](C)CNC(=O)Cc2ccccc2Cl)CC1
+",[C][C][C][C][NH1+1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][Ring2],1.702,0.859485770012,3.79505933802689
+147473,"Cc1ccc(-c2csc3ncn(CCC(=O)Nc4ccc(NC(=O)C5CC5)nc4)c(=O)c23)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][P][C][=C][S][C][N][=C][N][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][=C][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][O][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][P],4.20572,0.401772896893,2.43179520820414
+242050,"CCN(CC)C(=O)C[C@@H](C[NH3+])N(C)C(C)C
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C@@H1][Branch1][Ring1][C][NH3+1][N][Branch1][C][C][C][Branch1][C][C][C],0.1956,0.6959285034,3.78539225921328
+138548,"COC(=O)c1ccc(C)c(NC(=O)[C@H](C)[NH2+][C@@H](C)c2ccc(C)cc2)c1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1],2.74164,0.77876013401,3.3627739786638
+62568,"COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)nc1C
+",[C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@H1][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=Ring2][Ring1][=N][C],2.97102,0.389520250573,3.13980183928346
+241584,"C[C@H](NC(=O)NC[C@H](O)c1ccc(F)cc1)c1cccc(-n2cccn2)c1
+",[C][C@H1][Branch2][Ring1][#Branch1][N][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][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O],3.1052,0.617557377919,2.92837397286844
+66007,"Cc1nnc(S[C@@H](C)C(=O)c2ccc(F)cc2F)n1CC(N)=O
+",[C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][Ring2][Ring1][C][C][C][Branch1][C][N][=O],1.71352,0.643484888394,2.87749991585349
+106166,"C[C@H]1CN(c2ccc([N-]S(=O)(=O)/C=C/c3ccccc3)cc2F)C[C@@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][F][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2],4.4452,0.725525783504,3.89098312424338
+68446,"O=C(Nc1ccccc1)[C@@H]1CCC[NH+](C[C@H](O)c2ccc3c(c2)OCO3)C1
+",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][C],1.3823,0.752650295721,3.98584096443623
+177189,"CC[NH2+][C@@H]1CCN([C@@H](C)c2ccc(C)cc2)[C@H](C)[C@@H]1C
+",[C][C][NH2+1][C@@H1][C][C][N][Branch1][S][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][C@@H1][Ring1][S][C],2.73822,0.890858338002,4.41184377342313
+64894,"C[C@@H]1CCCC[C@@H]1[NH+]1CCC(NCCc2nncn2C2CC2)CC1
+",[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH1+1][C][C][C][Branch1][S][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][P],1.3711,0.83600271868,4.54995454129417
+58163,"C[C@@H](C(=O)N1CCCN(C(=O)CCc2ccccc2)CC1)S(C)(=O)=O
+",[C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][S][Branch1][C][C][=Branch1][C][=O][=O],1.1132,0.792632287193,2.52826066161105
+193135,"CC(C)[C@H]1OCC[C@@H]1C[NH2+]Cc1cnc(-c2ccccn2)s1
+",[C][C][Branch1][C][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][NH2+1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O],2.3296,0.890321843736,4.34095254641398
+116567,"COc1ccc(CCC(=O)Nc2ccc(OC(F)F)cc2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],3.8679,0.814964830659,1.69557645936437
+76564,"CN(C)c1ncncc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
+",[C][N][Branch1][C][C][C][=N][C][=N][C][=C][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],2.3565,0.685454719759,2.32945181872522
+92779,"CS(=O)(=O)N1CCC[C@@H](COC(=O)Cn2ccc(N)n2)C1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring1][P],-0.3199,0.772459911083,3.0085949672136
+223830,"CCn1nc(C)c(NC(=O)N[C@@H](c2ccc(F)cc2F)C(C)C)c1C
+",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1][C],4.31684,0.808731648294,2.87341125313504
+227742,"N#Cc1cc(N)c(O)cc1C#N
+",[N][#C][C][=C][C][Branch1][C][N][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][#N],0.71776,0.437786482085,2.7585175229463
+72989,"C[NH+](C)CCCNC(=O)C1=CC=CC2=CC=N[C@H]21
+",[C][NH1+1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][C@H1][Ring1][Branch1][Ring1][=Branch2],-0.4872,0.656797197966,4.83704881365335
+100331,"C#CCNC(=O)COc1c(C=O)cc(Cl)c2ccccc12
+",[C][#C][C][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][Ring1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],2.4339,0.681380784334,2.49182249918054
+153046,"O=C([O-])[C@H]1CCCN(S(=O)(=O)c2cccc(Br)c2)C1
+",[O][=C][Branch1][C][O-1][C@H1][C][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][Ring1][S],0.5997,0.817406553676,2.89543307953263
+134272,"O=C(c1csc(-c2ccccc2)n1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1
+",[O][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][P],3.8796,0.456414521853,2.38361733438037
+28898,"O=C(Nc1ccccc1OC(F)F)N1CCN(C(=O)C2CCCC2)CC1
+",[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N],3.1543,0.876964290206,2.09131493644911
+52329,"CC[NH+]1CCN(C(=O)c2ccc(-n3[nH]c(CC(=O)OC)cc3=O)cc2)CC1
+",[C][C][NH1+1][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][NH1][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][=C][C][Ring1][#Branch2][=O][C][=C][Ring1][P][C][C][Ring2][Ring1][=Branch2],-0.7583,0.705326762952,3.49401179179754
+204592,"CCN1CC2(CCC1=O)CC[NH+](Cc1nc(C(F)(F)F)no1)CC2
+",[C][C][N][C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2],0.8958,0.895762402744,4.49820269465679
+85919,"C[C@@]1(O)CC([O-])=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2C(=O)[O-])[C@@H]1C(=O)Nc1ccccc1
+",[C][C@@][Branch1][C][O][C][C][Branch1][C][O-1][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7964,0.490586016873,3.81003895579555
+156097,"CN(C)C(=O)NCC(=O)N(C)Cc1cccc(-n2cccn2)c1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O],1.1019,0.909878963405,2.34792751335845
+229465,"Fc1ccc2c(c1)[C@@H](SC1=NCCS1)CC2
+",[F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][S][C][=N][C][C][S][Ring1][Branch1][C][C][Ring1][N],3.649,0.737151843574,3.44828820747882
+239557,"CCn1cc(C(=O)N2CCC3(CC2)Nc2cc(OC)ccc2-n2cccc23)c(C)n1
+",[C][C][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][C][=C][C][=C][Ring1][Branch1][Ring1][P][C][Branch1][C][C][=N][Ring2][Ring1][N],3.56772,0.706060451449,3.28020608397955
+116626,"O=C(OCC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
+",[O][=C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][S][Cl],3.7514,0.638653137029,2.31283284442911
+244978,"C[C@H]1[C@@H](c2ccccc2)OC[C@@H](C)N1Cc1cn(C)nc1-c1cccnc1
+",[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][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],3.8326,0.685305839397,3.55225636403177
+206209,"COc1ccc(F)cc1NC(=O)c1cccc(OC[C@H]2CCCO2)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][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=N],3.6444,0.845461558799,2.34127738401908
+228703,"COc1ccc2c(c1)[C@@H]([NH2+]Cc1cc(C)on1)CC2
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][=N][NH2+1][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][=C],1.74252,0.916535690991,3.74495397248583
+115527,"Cc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc1ccc2c(c1)OCCO2
+",[C][C][=C][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],4.66206,0.623325636581,2.33965696773959
+31120,"Cc1cccc(C)c1NC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N],3.06464,0.801006610457,2.49399227238676
+196394,"COc1ccc(-c2cc(=O)n(CC(=O)NCc3ccc(Cl)cc3)cn2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],2.8887,0.70425160204,1.99160008771215
+245705,"Cc1ccccc1CCC[NH+]1CCSCC1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][NH1+1][C][C][S][C][C][Ring1][=Branch1],1.55932,0.838727779124,3.7474591136462
+73952,"CC(C)C[C@H](C)CC(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
+",[C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][=C],3.4416,0.809483955091,2.78338403496019
+133820,"CN1C[C@H](NC(=O)N[C@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)CCC1=O
+",[C][N][C][C@H1][Branch2][Ring1][=C][N][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][C][C][C][Ring2][Ring1][=Branch2][=O],3.2615,0.82790693047,3.46165210367674
+64892,"Cc1cccc(S(=O)(=O)Cc2ncoc2C(C)C)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][C],3.08032,0.852095367863,2.67075101453043
+186915,"CN(C)c1ccc([C@@H]2C[C@@H]2CO)cc1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][C@@H1][C][C@@H1][Ring1][Ring1][C][O][C][=C][Ring1][O],1.8484,0.793011915644,2.81575498571818
+36360,"COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccc(O)c(OC)c1
+",[C][O][C][=Branch1][C][=O][C@H1][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],0.7866,0.602513275852,3.60828695366136
+135071,"C[C@@H]1CCCC[C@H]1[NH2+]C1CCN(S(=O)(=O)C2CC2)CC1
+",[C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][NH2+1][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N],1.0851,0.856013860668,4.32493396126701
+171127,"CCn1nc(-c2ccccc2Cl)nc2c(=O)n(C)c(=O)nc1-2
+",[C][C][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Ring2][Ring1][=Branch2],1.1771,0.717248181175,2.56921768253354
+173950,"C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)CCn1ccccc1=O
+",[C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O],2.0947,0.827778067566,3.20953628171286
+209986,"O=C(COc1ccccc1F)N/N=C/c1ccccc1O
+",[O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O],2.0604,0.656166673886,1.95449746658602
+155755,"CCOc1ccc(N[C@H](c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][P][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][#Branch2],5.4759,0.440481754603,2.52088111461253
+91972,"O=C(Nn1cnc2ccccc2c1=O)[C@@H]1SCCc2ccccc21
+",[O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C@@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.4972,0.77941346338,3.10642202875553
+19547,"c1ccc(N2CC[C@H](C[NH2+]Cc3cc[nH]c3)C2)cc1
+",[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C@H1][Branch1][O][C][NH2+1][C][C][C][=C][NH1][C][=Ring1][Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],1.6046,0.844692073799,3.69189533428193
+74082,"C[C@H]1CC[C@@H](C)CN1C(=O)Nc1cc(C#N)ccc1Cl
+",[C][C@H1][C][C][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Cl],3.86398,0.826525622791,2.96428928094733
+51561,"C[C@@H]1CN(C(=O)c2ccnc(OC(C)(C)C)c2)C[C@H](c2ccc(F)cc2)O1
+",[C][C@@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch2],4.0002,0.788335521287,3.18302677606525
+220009,"C[C@H]1C[C@@H]1c1ccc(CN2CCOC[C@@H]2C[C@H](O)c2cccs2)o1
+",[C][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][O][Ring2][Ring1][Ring2],3.789,0.837525976744,3.91456384678303
+110598,"CC(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
+",[C][C][=Branch1][C][=O][C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=Ring1][#Branch1][C][=C][Ring1][O][Cl][C][C][C][C][Ring1][#Branch2],3.293,0.802463936228,2.40287152134482
+74910,"C[C@H](Sc1ccccn1)C(=O)NNc1cccc(Cl)c1
+",[C][C@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.3589,0.644391391855,2.61002048574399
+225004,"C[NH2+][C@H]1CC(C)(C)Oc2cc(F)ccc21
+",[C][NH2+1][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=N],1.6211,0.755029664082,3.98768684638369
+128506,"COc1cc(-c2nc3n(n2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N3)cc(OC)c1OC
+",[C][O][C][=C][C][Branch2][Ring2][Ring2][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][N][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C],3.9929,0.629231906194,3.21700728823168
+244260,"Cc1cccc(-c2nnc3sc(CN4C(=O)c5ccccc5C4=O)nn23)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=N][N][=C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][N][Ring2][Ring1][Ring2][Ring1][P][=C][Ring2][Ring1][#Branch2],2.95742,0.509575459209,2.36133306242974
+195142,"Cc1csc(NC(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)n1
+",[C][C][=C][S][C][Branch2][Ring1][=N][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][=N][Ring2][Ring1][#Branch1],4.00422,0.736782244709,2.77465235842586
+47117,"Cn1cc(C#N)cc1C(=O)NCC[C@@H]1C[C@H]2CC[C@@H]1C2
+",[C][N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1],2.45288,0.913709861229,4.31332140732783
+35372,"C[NH+](C)Cc1cccc(CNC(=O)NC[C@@]2(O)CCCc3ccccc32)c1
+",[C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][#Branch1],1.3544,0.628770421156,3.55609876302711
+162976,"CC(C)c1nn(C)c2sc(C(=O)Nc3ccnc4ccnn34)cc12
+",[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][=C][C][Ring2][Ring1][Branch1][=Ring1][P],3.0532,0.614523206803,2.86253099403527
+72894,"Cc1nn(C)c(C)c1-c1ccnc(NCCOCc2ccc(Cl)cc2)n1
+",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][P][N][C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C],3.77604,0.621128794912,2.35362096555514
+79266,"C[C@](O)(CNC(=O)c1ccccc1Br)C1CC1
+",[C][C@][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][Ring1][Ring1],2.3399,0.897147676439,2.60031446881343
+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
+208431,"COc1cc(-c2nn(C[NH+](C)[C@H]3CCCc4ccccc43)c(=S)o2)cc(OC)c1OC
+",[C][O][C][=C][C][Branch2][Ring2][C][C][=N][N][Branch2][Ring1][Ring2][C][NH1+1][Branch1][C][C][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=S][O][Ring2][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],3.44819,0.5538281031,3.96248593041703
+40395,"O=C(CC[C@@H]1CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1)N1CCN(Cc2ccccc2)CC1
+",[O][=C][Branch2][Ring1][S][C][C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][Ring1][S][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],3.2639,0.692684172301,2.93951382785594
+240640,"O=C1CCCN1CCC(=O)N1CC[C@@]2(O)CC[NH2+]C[C@H]2C1
+",[O][=C][C][C][C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][C][C][NH2+1][C][C@H1][Ring1][#Branch1][C][Ring1][O],-1.4544,0.70761389976,4.27546535773632
+3825,"CC[NH2+]CCc1c[nH]c2c(Cl)cccc12
+",[C][C][NH2+1][C][C][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],1.9471,0.747485591618,3.42516066799891
+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
+8203,"C=CC[NH+]1CCCN(C(=O)c2ccc(COc3ccc4ccccc4c3)o2)CC1
+",[C][=C][C][NH1+1][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring1][P][C][C][Ring2][Ring1][#Branch2],2.9286,0.651712156599,3.64506663497452
+5665,"Cn1c(=N)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21
+",[C][N][C][=Branch1][C][=N][N][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],4.64277,0.608149296186,2.65264893750524
+44070,"CCC[NH2+][C@@H]1CC[C@H](N2CC[NH+](C)[C@H](CC)C2)C1
+",[C][C][C][NH2+1][C@@H1][C][C][C@H1][Branch1][S][N][C][C][NH1+1][Branch1][C][C][C@H1][Branch1][Ring1][C][C][C][Ring1][=Branch2][C][Ring1][=C],-0.5102,0.706386177385,6.05421371253862
+176835,"C[C@H](NC(=O)N1CCCC1(C)C)c1nc(C2CCCC2)no1
+",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][#Branch2],3.3722,0.911204413853,3.2126465273617
+82168,"Cc1cccc2c(=O)c(NC(=O)N3CCN(c4ccccc4)CC3)c[nH]c12
+",[C][C][=C][C][=C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][NH1][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1],3.19062,0.72480401477,2.20100880207471
+4785,"CSc1ccc(/C=N\NC(=O)Cc2c(O)n[nH]c2C)cc1
+",[C][S][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=N][\N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1],1.83842,0.449444108569,2.65267725798106
+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
+201531,"Cc1ccccc1CNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)C1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][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],3.40652,0.550337318848,2.80145910386577
+141771,"CC1(C)C[C@@H](n2c(=O)c3c4c(sc3n(CC(N)=O)c2=O)CCC4)CCO1
+",[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][S][C][=Ring1][Branch1][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][=C][=O][C][C][C][Ring1][=C][C][C][O][Ring2][Ring1][=Branch2],1.3288,0.882321471185,3.37373448345994
+111539,"Cc1ccccc1Nc1nc(N)nc(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch2][C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=N][Ring2][Ring1][Branch2],4.00422,0.602073997821,2.98219951053297
+145475,"CC(C)c1ccc(CN2CC[NH+](Cn3nc(C[C@H]4CCS(=O)(=O)C4)n(C)c3=S)CC2)cc1
+",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][C][C][NH1+1][Branch2][Ring1][=N][C][N][N][=C][Branch1][#C][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Branch1][C][C][C][Ring1][=C][=S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],1.40989,0.616298177682,4.09619558254606
+156904,"Cc1nn(C(C)(C)C)cc1[C@@H](C)[NH2+][C@@H](CC(F)(F)F)c1ccc(F)cc1
+",[C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][Branch1][C][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],4.40372,0.742618005081,4.21154052442667
+92362,"CCOc1cc2c(cc1NC(=O)C=C1CCSCC1)O[C@@H](C)C2
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][S][C][C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][C],3.8006,0.825667118648,3.3742309557813
+202687,"CSc1cccc2sc(N3CCN(C(=O)Cc4ccccc4Cl)CC3)nc12
+",[C][S][C][=C][C][=C][C][S][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][=N][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1],4.5629,0.557076653065,2.29888868373151
+57274,"C[C@@H]1CCc2c(C(=O)Nc3ccc4c(c3)NC(=O)CS4)csc2C1
+",[C][C@@H1][C][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][=C][S][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1],4.1694,0.814035669853,3.02670911905654
+83013,"CCOC(=O)c1ccc(NC(=S)Nc2ccc3c(c2)CCC3)cc1
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],4.1609,0.621340594636,1.88860002807029
+164529,"Cc1ccc(C(=O)C2CCN(c3ncccc3C#N)CC2)c(C)c1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],3.66942,0.788186878679,2.21138506643346
+165871,"Nc1c(C[NH+]2CCCCCC2)c(=O)oc2ccccc12
+",[N][C][=C][Branch1][O][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],1.3341,0.820630430667,3.58410571581584
+100200,"CCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21
+",[C][C][N][C][Branch2][Ring1][Branch1][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][P],3.8626,0.401828783028,3.02655388179385
+114686,"CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)N[C@H]1CCS(=O)(=O)C1
+",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][N][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][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.4836,0.708103161317,3.20270990951379
+163785,"COc1ccc(NC(=O)N[C@H]2C[C@@](C)(OC)C2(C)C)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],3.0203,0.886816601902,3.20736697716952
+232028,"Cc1cccc(C(C)(C)NC(=O)Nc2cccc(N3CCNC3=O)c2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][S][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][=C][Ring2][Ring1][=Branch2],3.58142,0.767364492095,2.35028596996946
+28147,"O=C1CN(C(=O)COC(=O)c2cccc(Br)c2)c2ccccc2N1
+",[O][=C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1],2.5912,0.817265824336,2.11831244199907
+218399,"Cc1noc(C)c1CCC(=O)Nc1ccc(F)c(F)c1F
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F],3.28004,0.866420281543,2.18476750707184
+67285,"CC[C@H](Cc1ccccc1)NC(=O)c1cnn(CC)c1
+",[C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1],2.6541,0.874470138468,2.4702107691448
+206974,"Cc1ccc(-c2nc(C(C)(C)NC(=O)c3cccc(Cl)c3)no2)cn1
+",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][C][C][=N][Ring2][Ring1][Branch2],3.75852,0.746811321143,2.39755343397884
+161252,"O=C(CCOc1ccccc1)NNS(=O)(=O)c1cc(Cl)ccc1Cl
+",[O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],2.772,0.709552221909,2.02193567425408
+43079,"CC(C)(C)[C@H]1CC[C@@H](O)[C@H]([C@@H]2CCOC3(CCC3)C2)C1
+",[C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][S][C@@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][Ring1][S],4.159,0.751019770386,4.48566516602081
+39442,"C[C@@H]1SCCC[C@@]1(CC(=O)[O-])[NH+]1CCCC1
+",[C][C@@H1][S][C][C][C][C@@][Ring1][=Branch1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][NH1+1][C][C][C][C][Ring1][Branch1],-0.5406,0.75316414109,5.83526405880633
+14161,"C[NH+](C1CCC([NH3+])CC1)[C@@H]1CCCC[C@@H]1O
+",[C][NH1+1][Branch1][N][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O],-0.6423,0.603059521168,5.6505207710332
+182999,"C#CCOc1ccc2ccccc2c1C[NH+]1CCCC[C@H]1c1ncon1
+",[C][#C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][=C][O][N][=Ring1][Branch1],2.5449,0.718857149261,4.43094543256201
+142613,"CCn1cc(N=C=S)cn1
+",[C][C][N][C][=C][Branch1][Ring2][N][=C][=S][C][=N][Ring1][Branch2],1.6373,0.481332673236,3.43192211392826
+176482,"O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCCCCC1
+",[O][=C][Branch2][Ring1][=N][C][N][C][=N][C][=C][Branch1][P][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][S][=O][N][C][C][C][C][C][C][Ring1][#Branch1],2.0332,0.690374116136,2.34969164231139
+200337,"C[NH+]1CCN(C(C)(C)C(=O)NNC(=O)Cc2c[nH]c3ccccc23)CC1
+",[C][NH1+1][C][C][N][Branch2][Ring1][S][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2],-0.5333,0.57702315941,3.47726046944258
+136751,"COc1cc([C@H]2[NH2+]CCc3c2[nH]c2ccccc32)cc(OC)c1OC
+",[C][O][C][=C][C][Branch2][Ring1][Ring2][C@H1][NH2+1][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C],2.4026,0.767508468798,3.46706776863446
+214309,"N#CCN(CN1CCCCC1=O)C1CCCC1
+",[N][#C][C][N][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][C][C][C][Ring1][Branch1],1.72458,0.702474454186,2.67207568702109
+83185,"COc1cc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)ccc1O
+",[C][O][C][=C][C][Branch2][Ring2][=Branch1][C@@H1][C][=C][Branch2][Ring1][Ring1][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][=C][C][=C][Ring2][Ring1][O][O],1.9528,0.606219529775,3.11032270805316
+246868,"N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)sc2c1CCC2
+",[N][#C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][N][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C@H1][Ring1][O][C][Branch1][C][F][Branch1][C][F][F][S][C][=C][Ring2][Ring1][#Branch2][C][C][C][Ring1][Branch1],4.81058,0.574419806798,3.99486704929815
+96565,"Cc1nc(Nc2cnccn2)cc([C@H]2CCC[NH+]2C2CCOCC2)n1
+",[C][C][=N][C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][Branch1][S][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],1.21742,0.881157645068,4.57798295269077
+88420,"COc1ccc(-c2noc(CCC(=O)N(C)Cc3ccccc3F)n2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][O][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],3.4755,0.623860801746,2.06209319460525
+195698,"COc1ccc(N2C(=O)[C@H]3CCCN3[C@H]2c2cccc(Br)c2)cc1Cl
+",[C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1][Cl],4.6209,0.692670548859,3.12094675462922
+131621,"O=C(N/N=C/c1ccccc1Cl)c1cc(C2CC2)nc2ccccc12
+",[O][=C][Branch1][=N][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],4.5295,0.531090140019,2.13393008233049
+14956,"CNC(=O)[C@@H](C)CN(C)C(=O)c1ccc(-n2c(C)ccc2C)cc1
+",[C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N],2.54824,0.915665541089,2.75009658496855
+44320,"CC(C)(C)[C@H](O)CCNC(=O)CCc1ccc2c(c1)OCO2
+",[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][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.2612,0.847555439679,2.69600599935454
+54671,"CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1
+",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C@H1][Branch1][P][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][N][Ring2][Ring1][P],5.19432,0.441834231353,3.2117610864193
+1240,"CCCN[C@@]1(C#N)CC[C@@H](n2cc[nH+]c2CCC)C1
+",[C][C][C][N][C@@][Branch1][Ring1][C][#N][C][C][C@@H1][Branch1][O][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][C][C][Ring1][#C],2.24168,0.855578152021,4.79015786031585
+207437,"N#Cc1c(-c2cccn2-c2ncccn2)cc(-c2ccc(O)cc2)nc1N
+",[N][#C][C][=C][Branch1][S][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][Branch2][N],3.15578,0.575942284187,2.62993602100962
+99724,"O=C(CCSc1ccc(F)cc1)NNC(=O)NCc1ccncc1
+",[O][=C][Branch1][#C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.2335,0.553562381254,2.16373915850507
+170901,"C[C@@H](C(=O)NCCc1cccs1)N1CCN(C(=O)C2CC2)CC1
+",[C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O],1.3495,0.8630583417,2.53828000365651
+12338,"C[NH2+][C@H](c1ccc(C)s1)[C@H]1CN(C)CCO1
+",[C][NH2+1][C@H1][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],0.62142,0.856004184829,4.43043021265248
+235849,"Cc1nc2c(c(=O)[nH]1)CN(C[C@H]1CCOc3ccccc3C1)C2
+",[C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][N][Branch1][P][C][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][Ring2][Ring1][Ring2],2.03532,0.926245712226,3.17573813666013
+32043,"CN(CCOCC1CC1)C(=O)C1=NN(c2ccccc2)C(=O)CC1
+",[C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][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],2.0544,0.72268799797,2.4581337089674
+242720,"CN(Cc1ccsc1)c1ccc(N)c(N)[nH+]1
+",[C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=NH1+1][Ring1][Branch2],1.363,0.852818929045,3.73523462919449
+130403,"CC[NH+](CC)Cc1c([O-])ccc2c1O/C(=C\c1cccc(Cl)c1)C2=O
+",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][O][/C][=Branch1][=N][=C][\C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=O],2.4545,0.835827921427,3.76657211529752
+165405,"COCCCNC(=O)C(=O)c1c[nH]c2ccccc12
+",[C][O][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],1.5033,0.474056815708,2.05284125121682
+116991,"C[C@H]1CN(C[C@H](O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)C[C@@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring1][S][C][C@H1][Branch1][C][O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][N],2.5336,0.720354939765,3.21225178625151
+193944,"C[C@@H]([NH2+]C[C@@H]1CCCCO1)c1nc2ccc(Cl)cc2n1C
+",[C][C@@H1][Branch1][O][NH2+1][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C],2.4202,0.942478545264,3.90215689619786
+178237,"Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)Nc3cncc(C)c3)C2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][C][N][C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],2.42214,0.832225400668,2.63973900528946
+201825,"Cc1cc(C[NH+](CC(=O)[O-])C(C)(C)C)no1
+",[C][C][=C][C][Branch2][Ring1][Ring1][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][#C],-1.08368,0.745411561038,4.68383396385011
+137829,"CCc1cnc(C[NH+](Cc2cccs2)C[C@H]2CCCO2)o1
+",[C][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][O][Ring2][Ring1][Ring1],2.0626,0.854779685767,4.43538173490753
+132594,"C[C@@H]1C[C@H]1NC(=O)NCc1cccc(C(N)=O)c1
+",[C][C@@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2],0.9931,0.751534442882,2.66020812090988
+235220,"CCOCc1ccc(C(=O)N2CCc3nc([C@H]4CC[NH2+]C4)ncc3C2)cc1
+",[C][C][O][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][Branch2][C@H1][C][C][NH2+1][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],1.2623,0.873783522986,3.64231316128708
+74689,"CN(C)/C=N/C(=S)N(C)C
+",[C][N][Branch1][C][C][/C][=N][/C][=Branch1][C][=S][N][Branch1][C][C][C],0.4228,0.320547802836,3.48185213590628
+160075,"Cc1ccc(NC(=O)c2csc(Br)c2)c(C(=O)[O-])c1
+",[C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],2.43482,0.933638574563,2.57692468316949
+5441,"CCNC(=O)c1ccc(Cl)nn1
+",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1],0.8797,0.755868072761,2.13544925371553
+227569,"O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1cccs1
+",[O][=C][Branch2][Ring1][N][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][C][=C][C][=C][S][Ring1][Branch1],2.7144,0.686751013971,3.23902021673175
+236160,"C[C@@H](c1ccccc1)[C@@H](O)[C@]1(C[NH3+])CCOC1
+",[C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@][Branch1][Ring1][C][NH3+1][C][C][O][C][Ring1][#Branch1],0.7996,0.825378638558,4.13085830060235
+71957,"CN1C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2Oc2ccccc21
+",[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],5.3663,0.59455858395,2.06687216004728
+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
+47043,"CC[C@@H](C)c1ccccc1Oc1nc(Cl)ncc1F
+",[C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][F],4.5749,0.735397773349,2.77832385769496
+180906,"CCc1nn(C)c(N2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1[N+](=O)[O-]
+",[C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][=C][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],1.7429,0.588704016849,3.42703460142907
+112948,"COc1ccc(C(=O)N(C)Cc2ccc(Br)o2)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][=C][Ring1][P][O][C],3.3315,0.811602759956,2.01726669735525
+90740,"CCS(=O)(=O)CCC[C@]1(C#N)CCCC(C)(C)C1=O
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C@][Branch1][Ring1][C][#N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][=O],2.49048,0.776617858389,3.64071786059772
+179432,"O=C(NC[C@H]1CCC[NH+](Cc2cc[nH]c2)C1)c1ccccc1
+",[O][=C][Branch2][Ring1][Branch1][N][C][C@H1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][NH1][C][=Ring1][Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.2396,0.77319877977,4.09627799389919
+198644,"Cc1cccc(NC(=O)Nc2cc(C)nn2Cc2ccccc2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],4.19224,0.727134146605,1.90202477723417
+28051,"COc1ccc(CNC(=O)c2coc(-c3ccccc3)n2)c(OC)c1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C],3.2974,0.677051138269,2.14227141638348
+175907,"Cc1c(C)n(-c2cccnc2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12
+",[C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][=C][N][N][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][=C][Ring1][S][C][Ring2][Ring1][=C][=Ring2][Ring1][Ring2],4.98204,0.342755404291,2.81945805694137
+183567,"CC(C)c1ccc(NC(=O)c2ccc(-c3cc(N4CCCC4)ncn3)cc2)cc1
+",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2],5.1195,0.635073456319,2.02990558086188
+20828,"NS(=O)(=O)c1ccccc1NC(=O)CCl
+",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Cl],0.5113,0.779434347832,1.94470196495776
+67730,"CC[C@@H](C)N(CC(=O)[O-])C(=O)c1ccc(F)c(F)c1F
+",[C][C][C@@H1][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F],1.0945,0.772188637329,3.24993809708003
+780,"CC1CCN(C(=O)C[NH+]2CCC[C@@H](c3nc4ccccc4o3)C2)CC1
+",[C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][#C][C][C][Ring2][Ring1][Branch2],1.8486,0.932223038924,4.05268530224791
+248626,"COC[C@H](C)NC(=O)CSC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1
+",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Branch1][C][=O][C][=C][C][C][C][C][C@H1][Ring1][=Branch1][S][C][Ring1][=Branch2][=N][Ring1][=C],2.1514,0.808087965395,4.11578802545706
+154326,"c1ccc([C@H]2CCC[NH+](Cc3csc(-c4ncccn4)n3)CC2)cc1
+",[C][=C][C][=C][Branch2][Ring1][S][C@H1][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],2.9527,0.778484259241,4.05246343501925
+30329,"Cc1ccc(CC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)o1
+",[C][C][=C][C][=C][Branch2][Ring1][N][C][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][O][Ring2][Ring1][Ring2],2.48114,0.94033619291,2.12897479452124
+66306,"CCOc1ccc(NC(=O)c2nn(C)c3c2CSc2ccc(C)cc2-3)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2],4.65222,0.684954341981,2.36643884895091
+164670,"COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][N][S][C][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][O][Ring2][Ring1][=Branch1],4.7386,0.395277522898,2.21667456324217
+169241,"O=C(NCC1CC1)c1cc2sccc2n1Cc1ccccc1F
+",[O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.03,0.726569165466,2.24334047227453
+104134,"CCc1ccc(NC(=O)C(=O)NCCNc2ncc(Cl)cc2Cl)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],3.1176,0.523597885762,2.12464178562719
+240272,"CN(CC[NH2+][C@H]1CC(C)(C)OC1(C)C)S(=O)(=O)c1cccs1
+",[C][N][Branch2][Ring1][Branch1][C][C][NH2+1][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],1.2781,0.852770483678,4.20195758847117
+77586,"Cc1c(C(=O)NCC(C2CC2)C2CC2)nnn1-c1cccc2cnccc12
+",[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][N][=N][N][Ring1][S][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.28992,0.718626721544,2.63992556223762
+34674,"CC[C@H](CCO)C[NH2+]C[C@H]1CCC[NH+](C)C1
+",[C][C][C@H1][Branch1][Ring2][C][C][O][C][NH2+1][C][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1],-1.1169,0.536587852309,5.9395884633409
+28939,"Clc1ncc2c(n1)NCCN2
+",[Cl][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][N][Ring1][#Branch1],0.9674,0.578268581891,3.33037293245108
+153317,"Nc1ccccc1OCCCOc1ccc(Br)cc1
+",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.8792,0.627319332778,1.70873230016787
+224348,"O=S(=O)(Nc1nc2c(Br)cccc2s1)c1ccc(Cl)cc1
+",[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.513,0.668992325447,2.08937347701626
+98008,"CC(C)C/[NH+]=C(\N)SCC(=O)N1[C@H](C)CCC[C@H]1C
+",[C][C][Branch1][C][C][C][/NH1+1][=C][Branch1][C][\N][S][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch1][C],0.5604,0.597655761029,4.29899421024043
+171307,"CC[C@@H]1C[C@H](C)CC[C@@H]1[NH2+]CCc1c(C)nn(C)c1C
+",[C][C][C@@H1][C][C@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][NH2+1][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C],2.35764,0.882118005654,4.45635914002736
+115221,"C[NH+](CC1CCC1)C[C@H]1CCC(C)(C)C1=O
+",[C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][=O],1.3065,0.77230613048,4.77110277079201
+37232,"COC1CCC([NH+](C)C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CC1
+",[C][O][C][C][C][C][Branch2][Ring1][#Branch2][NH1+1][Branch1][C][C][C][C@@H1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][Branch1],2.3053,0.895951719825,4.1827482235647
+146116,"C[C@@H]1CCC[C@@H]1[NH2+][C@@H](c1cccc(F)c1)c1ccccn1
+",[C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][NH2+1][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],3.0621,0.908153212519,4.04365379757984
+14768,"CC(=O)C[C@@H]1CCCN1C(=O)C1CCCCCCC1
+",[C][C][=Branch1][C][=O][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][Branch2],3.317,0.770768950206,2.55071868111054
+57306,"COc1ccc2c(c1)CCCN2C(=O)CNc1cccc(C#N)c1
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],2.95818,0.931161182071,2.16074517857196
+52399,"C=CC[NH+](CC(=O)[O-])[C@@H](C)c1c(F)cccc1F
+",[C][=C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],-0.1534,0.741206515891,4.73941504791145
+207253,"O=C(c1ccc2nonc2c1)N1CCCC[C@@H]1CN1CCOCC1
+",[O][=C][Branch1][=C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1],1.5497,0.85803590664,2.82707802008814
+25753,"O=C1C[C@@H](c2ccco2)CC2=Nc3ccccc3N3C(=O)c4ccccc4[C@@H]3[C@@H]12
+",[O][=C][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C@@H1][Ring2][Ring1][N][Ring2][Ring1][Ring1],4.8301,0.579032966028,3.66567540725135
+217342,"C[C@@H](CCc1ccccc1)NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
+",[C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][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],1.3725,0.738084760391,3.87715381664334
+236673,"CCNC(=O)N1CC[C@H](NC(=O)N2CCOC[C@H]2C2CC2)C1
+",[C][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][P],0.6106,0.816929453754,3.30240439970182
+190215,"Cc1ccc(CCC2CCN(C(=O)C3C[C@H](C)O[C@@H](C)C3)CC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][S][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][Branch2],4.36982,0.77797703735,2.99247979904959
+53169,"C#CCNC(=O)CN1C(=O)N[C@@](C)(CCC)C1=O
+",[C][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][Ring2][C][C][C][C][Ring1][#Branch2][=O],-0.1536,0.543267167911,3.07499253537281
+151177,"CCc1cc(C#N)c(NC(=O)CCC(=O)N(CC)CC)s1
+",[C][C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][S][Ring2][Ring1][Ring1],2.76928,0.836682009094,2.49355131273986
+96128,"Cc1cc(NC(=O)C(=O)NCc2cccnc2Oc2cccc(F)c2)no1
+",[C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=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][=N][O][Ring2][Ring1][#Branch2],2.56432,0.667327642189,2.33788700079906
+215500,"COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)cnc32)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][#C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P],4.594,0.346578632844,2.34605640782294
+111251,"CCc1c(C(=O)N(C)CCCS(C)(=O)=O)[nH]c(C)c1C(C)=O
+",[C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][NH1][C][Branch1][C][C][=C][Ring1][P][C][Branch1][C][C][=O],1.59482,0.776935643411,2.63852092803696
+158895,"O=C(Nc1ccc(-n2cccn2)cc1)c1nc[nH]n1
+",[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][N][=C][NH1][N][=Ring1][Branch1],1.2427,0.744358210853,2.67196597649155
+60949,"CC(C)CS(=O)(=O)[N-]c1cccc(Cn2nc3ccccn3c2=O)c1
+",[C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][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],2.5353,0.675351141397,3.29205651090192
+215075,"CCc1cccc(C)c1NC(=O)NCc1cccc(OC)c1OC
+",[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C],3.89632,0.817656953349,1.95037792454111
+47062,"CCN(CCn1cccn1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(C(C)(C)C)C(=O)[C@@H]13)O2
+",[C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C@@H1][C][=C][C@@][Branch2][Ring1][=Branch1][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Ring1][=C][Ring1][#Branch2][O][Ring1][=C],1.3121,0.73943361323,5.29453939144986
+211000,"CCc1noc(CC)c1CNC(=O)Cc1cn2cccc(C)c2n1
+",[C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][#Branch2],2.61442,0.753342380869,2.79346922932939
+161433,"Cc1cccc(N(Cc2cccc3ccccc23)C2=NC(=O)CS2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][=N][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][C][S][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],4.78422,0.65367027148,2.51522636789424
+151747,"COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1
+",[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][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],2.9082,0.634040210053,2.55842381433455
+64369,"CN(C)c1ccc(C(=O)N2CCCC2)cn1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=N],1.3836,0.761759452688,1.94176078304064
+132788,"C/C(=C/C(=O)NC(C)(C)C)NNC(=O)COc1cc(C)c(Cl)c(C)c1
+",[C][/C][=Branch1][#C][=C][/C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][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],2.77494,0.53016426359,2.58775403337944
+232519,"CSCC[C@H](NC(=O)[C@H]1CC[NH2+][C@H]1C)C(=O)[O-]
+",[C][S][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][NH2+1][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][O-1],-2.054,0.610897050021,5.03764931230804
+66589,"O=C([C@H]1C[C@H]1c1ccco1)N(CCC(F)(F)F)C1CCC1
+",[O][=C][Branch1][=N][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring1][Ring2],3.7166,0.80687711601,3.41891602086629
+184204,"Cc1ccc2c(CC(=O)N(C)C[C@H](O)CN3CCOCC3)coc2c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],1.43522,0.865981754515,2.90421389539503
+144107,"CC(C)(C)c1ccccc1O[C@@H]1O[C@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H](O)[C@@H]1O
+",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][O][C@H1][C][O][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O],2.5168,0.830985585719,4.00096997202418
+121200,"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C[C@@H](C)C[C@@H](C)C1
+",[C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2],2.13402,0.808679045756,2.90415507292166
+86811,"O=C(N[C@@H](CO)c1ccco1)[C@@H]1C[C@H]1c1ccccc1
+",[O][=C][Branch1][=C][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2329,0.878456382037,3.14635668524076
+116214,"C=CCc1cc(C[NH3+])cc(OC)c1OC(C)C
+",[C][=C][C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][Branch1][C][C][C],1.9528,0.771646851586,3.03751039454959
+64084,"CCn1c(CC2CC[NH+](Cc3nc4ccccc4nc3C)CC2)n[nH]c1=O
+",[C][C][N][C][Branch2][Ring1][=N][C][C][C][C][NH1+1][Branch1][P][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][C][=N][NH1][C][Ring2][Ring1][Branch2][=O],0.88052,0.71231039871,3.62928039970784
+40913,"C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)NC[C@@H]2CCCO2)CC1
+",[C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][#C],0.1597,0.774906067993,2.89059713157976
+216729,"COc1ccc(Br)c(NC(=O)NCc2ccccn2)c1
+",[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C],3.1744,0.888517824331,1.91531498567484
+135472,"CCc1nsc(N2CCCN(C(=O)c3cnc4ccc(C)cn34)CC2)n1
+",[C][C][C][=N][S][C][Branch2][Ring2][C][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2],2.40912,0.708394400459,2.69104487407905
+20801,"CC1(C)[C@@H](CNC(=O)CC[C@@H]2Cc3ccccc3NC2=O)[C@H]1c1ccccc1
+",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.1336,0.765790578799,3.49901099419369
+182981,"CCC1CCC(NC(=O)N2CCOCC[C@H]2C)CC1
+",[C][C][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][O][C][C][C@H1][Ring1][#Branch1][C][C][C][Ring1][P],2.7756,0.831556763173,2.77100329649516
+13776,"CCNC(=O)COc1cccc(NC(=O)N(C)[C@@H](C)c2ccccc2F)c1
+",[C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring2],3.5655,0.760634857016,2.55128687891123
+142437,"C[NH2+]C[C@@H](C)OCc1cccnc1OC
+",[C][NH2+1][C][C@@H1][Branch1][C][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C],0.1885,0.748794078358,3.8977153106024
+102287,"N#CCN(C(=O)c1cccc(F)c1Cl)C1CCCC1
+",[N][#C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][C][C][C][C][Ring1][Branch1],3.38748,0.781167428944,2.4029940814055
+164293,"C[C@H]([NH2+][C@@H]1CC(=O)N(C(C)(C)C)C1)c1cnc2ccsc2c1
+",[C][C@H1][Branch2][Ring1][=Branch1][NH2+1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2],2.3201,0.945344727249,4.36125947027905
+136723,"CC(C)[C@@H](CC(=O)[O-])NC(=O)OCc1ccccc1
+",[C][C][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0774,0.844599413177,2.80472745823086
+83007,"C[C@H](NS(=O)(=O)c1ccc(F)c(F)c1)C(=O)N1CCOCC1
+",[C][C@H1][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][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],0.4904,0.887175248319,2.55859642810612
+39617,"O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1
+",[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],1.9616,0.737735012564,2.15719899765411
+73781,"C[C@H](O)c1cccc(OCC(=O)N[C@H](C)c2ccc(F)cc2)c1
+",[C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],3.1352,0.848828556437,2.53662809681644
+159572,"C[C@H]1CCC[C@H](C)N(C(=O)N[C@@H](C)c2noc(Cc3ccccc3)n2)C1
+",[C][C@H1][C][C][C][C@H1][Branch1][C][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][Ring2][Ring1][=Branch2],3.9415,0.869976511899,3.35723583920259
+213470,"CCOC(=O)N1CCC([NH2+][C@H]2C[C@H]3CCCc4cccc2c43)CC1
+",[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][NH2+1][C@H1][C][C@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1],2.7356,0.921974490658,4.03115102481065
+164476,"O=C(CC1(O)CCCCC1)NNc1cccc(C(F)(F)F)n1
+",[O][=C][Branch1][=N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][N][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2],2.6288,0.74402875149,2.72541591708587
+47841,"CCOc1ccc(NC(=O)N2CCC(Cn3cc[nH+]c3CC)CC2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],3.2074,0.849837146619,3.01950148946366
+125602,"O=C(OC[C@@H]1CC=CCC1)[C@H]1CCCN1C(=O)OCC(F)(F)F
+",[O][=C][Branch1][O][O][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F],3.0492,0.578544759791,3.4019305006626
+57312,"N#CCCCC[S@@](=O)Cc1csc(-c2ccc3c(c2)OCO3)n1
+",[N][#C][C][C][C][C][S@@][=Branch1][C][=O][C][C][=C][S][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C],3.48138,0.70060882501,3.21294295870375
+98110,"O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1ccccc1F
+",[O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.8191,0.63287605231,1.92880404144821
+62038,"Cc1ccncc1NC(=O)c1ccccc1[N+](=O)[O-]
+",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],2.55052,0.674612284843,1.88493109156516
+243932,"Cc1cccc(C)c1N1C(=O)N(Cc2ccc(C#N)cc2)c2ccccc2S1(=O)=O
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],4.51062,0.600375915873,2.57188996680413
+115417,"COC(=O)[C@@H](NC(=O)c1cc(OC)cs1)c1ccc(F)c(F)c1
+",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][S][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.679,0.84602140331,2.83106262411297
+213542,"NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)cc1
+",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1],2.0691,0.83452922904,2.33517070579925
+138635,"CN(C)C(=O)CN(C)C(=O)[C@H]1CSC[NH2+]1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][S][C][NH2+1][Ring1][Branch1],-1.8307,0.66110505153,4.47138965126174
+125131,"O=[N+]([O-])c1ccc(-c2nc3sc4ccccc4n3c2C[NH+]2CC[NH2+]CC2)cc1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][N][C][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Ring1][N][C][NH1+1][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],1.0861,0.406207988043,3.94324788237373
+113805,"CCn1ncnc1C[C@@H](C[NH3+])c1cccc(Cl)c1
+",[C][C][N][N][=C][N][=C][Ring1][Branch1][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.5196,0.899606242917,3.45066600822349
+174047,"C#CCN1CCN(C(=O)N[C@@H](C)CCc2ccc(O)cc2)CC1
+",[C][#C][C][N][C][C][N][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][C][Ring2][Ring1][Ring2],1.6737,0.819551274343,2.71424544744349
+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
+174254,"O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)[NH+]1CCCCCC1)OCCO3
+",[O][=C][NH1][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][O][C][C][O][Ring2][Ring1][=N],2.3393,0.614401476024,4.03428065991511
+52742,"O=S(=O)(NCC1CCN(c2cnccn2)CC1)c1cccc(F)c1
+",[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.8106,0.896276940517,2.24742210164888
+18289,"CCOc1cc2[nH+]ccc(Nc3ccc(C(=O)[O-])cc3)c2cc1OCC
+",[C][C][O][C][=C][C][=NH1+1][C][=C][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C][C],2.5584,0.704839118666,3.32857917761335
+214560,"Cc1nn(CCCl)c(C)c1C(=O)N1CCN(C(=O)N(C)C)CC1
+",[C][C][=N][N][Branch1][Ring2][C][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O],1.17814,0.785153050208,2.4725499466711
+215850,"CC(C)COc1ccccc1NC(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C
+",[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][=Branch1][C],2.0047,0.890360374147,4.79588421254465
+113655,"O=C(NCc1ccnc(OCC(F)F)c1)NC1CCCCCC1
+",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1],3.2475,0.775827691657,2.35711389884796
+226781,"CNC(=O)c1cccc(NC[C@@H](O)C[NH+]2CCc3ccccc3C2)n1
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][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][Ring2][Ring1][Branch1],-0.1448,0.608241303268,4.10327105040387
+82720,"C[C@H](N[C@@H]1N=NC(=O)NC1=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl
+",[C][C@H1][Branch1][=C][N][C@@H1][N][=N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],1.4497,0.54058071514,3.77947482101445
+156004,"C[C@H](CO)CS(=O)(=O)Cc1csc(-c2ccoc2)n1
+",[C][C@H1][Branch1][Ring1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2],1.9463,0.886689894253,3.37346028730309
+46108,"CCCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(Br)c(O)c(OC)c1
+",[C][C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],3.4767,0.524605001425,2.94473278016324
+154263,"CCCCC1CCC(C(=O)Oc2cccc(-n3cnnn3)c2)CC1
+",[C][C][C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],3.5643,0.584274114883,2.35717895783617
+113242,"CCCCOc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)cc1
+",[C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Cl][C][=C][Ring1][P],1.9997,0.635173327671,2.92684786876581
+78262,"CCS[C@@H]1CCCC[NH+](Cc2cn(C)nc2-c2ccncc2)C1
+",[C][C][S][C@@H1][C][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2],2.1726,0.914870397273,4.45443900740772
+202992,"COCc1nc(C)cc(N(C)CCc2ccccc2)n1
+",[C][O][C][C][=N][C][Branch1][C][C][=C][C][Branch1][#C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P],2.61032,0.806868219358,2.21417814356957
+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
+97489,"CCNS(=O)(=O)[C@@H]1CC[NH+](CC(=O)Nc2ccccc2C(C)(C)C)C1
+",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1],0.5191,0.698479146347,4.2120503490464
+66101,"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)CC(=O)Nc1ccc(F)cc1
+",[C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][NH2+1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.54122,0.880022986135,3.93979526527607
+222852,"CCN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1
+",[C][C][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1],1.82044,0.855400604156,2.50124632267057
+209389,"Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)CNC(=O)C(C)(C)C
+",[C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],2.04182,0.716478228964,2.24518831936615
+224923,"CCO[C@@H]1C[C@H](N/C(NCc2ncnn2C)=[NH+]\C)C12CCCCC2
+",[C][C][O][C@@H1][C][C@H1][Branch1][P][N][/C][Branch1][O][N][C][C][=N][C][=N][N][Ring1][Branch1][C][=NH1+1][\C][C][Ring1][S][C][C][C][C][C][Ring1][=Branch1],-0.3114,0.526090389567,4.82245426773192
+205085,"CCOCCC[C@]1(O)C[C@@H]1C
+",[C][C][O][C][C][C][C@][Branch1][C][O][C][C@@H1][Ring1][Ring2][C],1.574,0.620935537236,3.37119793567034
+140486,"C[NH2+]Cc1c[nH]nc1-c1ccc(Cl)c(Cl)c1
+",[C][NH2+1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],2.0767,0.872009309163,3.59420078304064
+130664,"CC(C)NC(=O)C[C@@H](C)NC(=O)N(C)[C@H](C)c1ccncc1
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.0872,0.848375724039,3.08783231743745
+61002,"CN(CC[C@H]1CCCC[NH+]1C)Cc1[nH+]ccn1C
+",[C][N][Branch1][N][C][C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C],-0.2717,0.793500571167,5.77621589632774
+191274,"CCN(CC)C(=O)[C@@H]([NH2+]C1CCCC1)c1ccccc1
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][NH2+1][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1021,0.851338970153,3.57318566793023
+97869,"COc1ccc(N2CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N],4.3682,0.593636268339,1.99749447283317
+182836,"Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1[N+](=O)[O-]
+",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],3.44292,0.574993677458,2.00756651853596
+22072,"CC[C@@H](Nc1ncnc2c1cnn2CC(=O)OC)c1nccs1
+",[C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][=N][C][=C][S][Ring1][Branch1],2.019,0.69334194701,3.16137990683026
+79936,"COc1cc(Cl)cc(/C=N/NC(=O)[C@@H]2C=C(c3ccccc3)N=N2)c1O
+",[C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][=Branch2][/C][=N][/N][C][=Branch1][C][=O][C@@H1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][=C][Ring2][Ring1][#Branch1][O],3.3798,0.611320020473,3.37106478491524
+97164,"Cc1ccc(/[N+]([O-])=C/c2ccc(Br)cc2)cc1
+",[C][C][=C][C][=C][Branch1][P][/N+1][Branch1][C][O-1][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][S],4.01842,0.342226542139,2.14425312030209
+179666,"COc1ccc(C(=O)C(=O)OCc2nc3ccccc3s2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],3.231,0.40240757477,2.03888942332348
+220527,"COc1ccc(CN(C)C(=O)c2nnn[n-]2)cc1F
+",[C][O][C][=C][C][=C][Branch1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][=N][N-1][Ring1][Branch1][C][=C][Ring1][S][F],0.2487,0.805814555749,3.28579350085398
+119679,"CN(CC1CC[NH+](Cc2ccc(N3CCCC3)nc2)CC1)C(=O)OC(C)(C)C
+",[C][N][Branch2][Ring1][S][C][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],2.3436,0.840789347643,3.45505038789538
+74089,"C[C@H]1C[C@H]([C@]2(O)CCCCC2(C)C)CC[C@H]1C
+",[C][C@H1][C][C@H1][Branch1][S][C@][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C@H1][Ring1][#C][C],4.39,0.687547104406,3.88367354436601
+102775,"CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)CN2CCOCC2)o1
+",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][P],-0.3618,0.76493557423,2.85631268283499
+196754,"CC(C)[NH2+][C@]1(C(=O)[O-])CC[C@@H](Oc2cc(F)ccc2F)C1
+",[C][C][Branch1][C][C][NH2+1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@@H1][Branch1][=C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring1][P],0.3566,0.872435968435,4.38154025652174
+96241,"O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccccc1O
+",[O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O],3.5922,0.828927948913,1.75323247984862
+240340,"CC1(C)CCN(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)C1
+",[C][C][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1],1.0195,0.800230870085,2.70217733385298
+159799,"CCNC(=O)[C@H]1CCN(C(=O)c2cc(Cn3cnc4ccccc43)[nH]n2)C1
+",[C][C][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][N][=Ring1][#C][C][Ring2][Ring1][=Branch1],1.4059,0.720952660828,2.91923258305324
+198931,"C[C@@H]1CCCC[C@@H]1OCc1cc(F)cc(Br)c1
+",[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2],4.6835,0.752255368972,2.90496428068317
+136915,"C[C@@H](CNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1
+",[C][C@@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6048,0.65641364645,2.47845260918096
+104166,"O=C(NCc1cc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1
+",[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][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],2.384,0.707972389996,2.14242634808147
+64768,"O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1cnc2ccccc2n1
+",[O][=C][Branch1][S][N][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],0.4914,0.778929819503,3.29537053150166
+57222,"Clc1ccc(-c2noc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1
+",[Cl][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][O][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][Ring1][P][C][=C][Ring2][Ring1][#Branch2],4.453,0.537406129555,2.39834769260725
+85284,"Cc1nc(C)c(C[S@](=O)Cc2csc(-c3ccoc3)n2)s1
+",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][S@][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][S][Ring2][Ring1][Ring2],3.92534,0.683525922588,3.59730669135153
+194027,"Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][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][Ring2][Ring1][#Branch1],3.50302,0.794743001773,2.77021170508892
+161589,"CCOc1ccc(C2=CCN(C(=O)[C@@H]3CCCN(C(=O)C(C)(C)C)C3)CC2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],3.9857,0.743706243996,2.83854747962007
+115599,"O=C(C1CCCCC1)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O
+",[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O],3.1088,0.832698684655,3.12945244120893
+218258,"CC(=O)c1c(F)cccc1NCCc1ccccc1[N+](=O)[O-]
+",[C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],3.5911,0.490077652715,2.11157505958272
+139421,"O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccc(F)cc1F
+",[O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],4.2432,0.57613262218,2.26316174538574
+81720,"CCOC(=O)c1[nH]ncc1CN1C[C@H](c2ccccc2Cl)OC[C@@H]1C
+",[C][C][O][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][N][C][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][C@@H1][Ring1][=N][C],3.2018,0.813726499795,3.35301219341579
+79665,"CCCO/C([O-])=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1
+",[C][C][C][O][/C][Branch1][C][O-1][=C][\C][Branch1][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][C][Ring1][N][C@@H1][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],2.601,0.451159405628,4.19040062485833
+63838,"COc1cccc(N2C(=S)S[C@@H]3C(=O)N=C(SCC(=O)Nc4ccc(Cl)cc4)N=C32)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=S][S][C@@H1][C][=Branch1][C][=O][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N],4.2219,0.60287060249,3.39680869759868
+164528,"O=C(CCCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(F)cc1
+",[O][=C][Branch2][Ring1][Branch2][C][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.9762,0.709546441546,1.88907815925356
+201161,"CC(C)Oc1cccc([C@@H](C)NC(=O)NC2CC[NH+](CC(N)=O)CC2)c1
+",[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1],0.3666,0.575713632012,3.80721717576763
+61740,"CNC(=O)COc1ccc(NC(=O)N[C@H](C)c2ncc(C)s2)cc1
+",[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][C],2.45902,0.747166661344,2.70050694264761
+151810,"CC[C@H]1CCC[NH+](C(C)(C)CNC(=O)c2ccc(Br)cc2F)C1
+",[C][C][C@H1][C][C][C][NH1+1][Branch2][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Branch1],2.8015,0.796893846058,4.14130986192633
+208388,"C[C@H]1C[C@H](C)CCN1C(=O)CSCc1ccccn1
+",[C][C@H1][C][C@H1][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.9618,0.840617955064,3.03465786031584
+162948,"CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(C(=O)OC)cc1
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][Branch1][N][O][C][Branch1][Ring1][C][O][=C][C][Ring1][Branch2][=O][C@@H1][Ring1][=C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2],1.1764,0.715842484154,3.14943683859443
+227528,"CN(C(=O)c1ccncc1C#CC[NH3+])C1CC1
+",[C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#C][C][NH3+1][C][C][C][Ring1][Ring1],-0.0906,0.743801468465,3.24830848036756
+5989,"COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1
+",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][C][=C][Branch1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][S][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.17522,0.334432209955,2.99727007427355
+205416,"O=C([O-])c1ccccc1/N=C1\NS(=O)(=O)c2ccccc21
+",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=C][\N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.4203,0.887203012338,3.21306630622096
+166680,"COc1cccc(C(=O)N(C)CC(F)(F)F)c1F
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][F],2.4686,0.7850957749,2.23207172713758
+138205,"CCN(C(=O)c1ccsc1)c1cc(C)cc(C)c1
+",[C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],4.03164,0.78522473325,2.22989634906884
+163522,"CC1CCC2(CC1)[C@@H](C#N)C([O-])=NC(=S)[C@H]2C#N
+",[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][#N][C][Branch1][C][O-1][=N][C][=Branch1][C][=S][C@H1][Ring1][N][C][#N],1.56226,0.624363248627,5.04388764394855
+15069,"CCSC1=NC(=O)[C@@H]2C(=N1)N=C(C)/C(=C(\[O-])OC)[C@@H]2c1ccc(O)cc1
+",[C][C][S][C][=N][C][=Branch1][C][=O][C@@H1][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][=C][Branch1][C][C][/C][=Branch1][#Branch1][=C][Branch1][C][\O-1][O][C][C@@H1][Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],1.8326,0.820338726663,4.47573968830627
+149092,"CCCC(=O)N1CCC[C@H]1C(=O)NCc1coc(-c2ccc(C)cc2)n1
+",[C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][N],3.05732,0.853976475224,2.6834872381377
+72650,"C=CCCCN(C)C(=O)[C@H]1CCO[C@H]1C
+",[C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][O][C@H1][Ring1][Branch1][C],1.836,0.516168589172,3.62420307374409
+240026,"O=C(CCN1CCN(c2cccc[nH+]2)CC1)N[C@@H]1CCC[C@H](C2CC2)C1
+",[O][=C][Branch2][Ring1][Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][N][C@@H1][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2],2.0978,0.851638833634,3.85712329154514
+188993,"CCOc1cccc(C(=O)N[C@H]2CC[NH+](CCN3CCOCC3)C2)c1
+",[C][C][O][C][=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][Ring2][Ring1][=Branch1],-0.1955,0.740425066814,3.85230300509301
+222046,"C[C@H]1CN(CC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)C[C@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2],0.8785,0.841654164976,2.73752362321809
+176535,"CCN(Cc1ccccn1)C(=O)C[C@@H](C)NC(=O)c1ccccc1
+",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6387,0.84817512828,2.43386506042974
+208774,"Cc1cc(NC(=O)CCc2nc(-c3ccncc3)no2)ccc1Br
+",[C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][C][=C][Ring2][Ring1][=Branch1][Br],3.77382,0.699499938346,2.13047226887296
+208087,"Cc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O],3.44662,0.777792986128,1.95857262299454
+112836,"CCS[C@@H]1CC[C@H](N(C)c2nc3ccccn3c(=O)c2[N+](=O)[O-])C1
+",[C][C][S][C@@H1][C][C][C@H1][Branch2][Ring1][O][N][Branch1][C][C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][Branch1],2.7131,0.607503529088,3.75502824967534
+187651,"CSCC[C@@H](NC(=O)c1ccoc1C)c1nnc2ccccn12
+",[C][S][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],2.85492,0.74669795146,3.01743025648061
+197797,"Cc1cc(NC(=O)[C@H](OC2CCCC2)c2ccccc2)no1
+",[C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1],3.62202,0.892058432933,2.66961705310612
+71319,"COC[C@H]1CCC[NH+](Cc2ccc(OCc3c(C)noc3C)cc2)C1
+",[C][O][C][C@H1][C][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][#C][C][Ring2][Ring1][=Branch1],2.31174,0.837855557046,4.04492874271156
+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
+166192,"CCOc1ccc2c(c1)CN(C(=O)Nc1nc(-c3cccnc3)cs1)CC2
+",[C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring2][Ring1][Branch1],4.194,0.707738402936,2.28075828900453
+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
+112918,"Cn1nnc2c(N3CCN(CC(=O)NCc4ccccc4Cl)CC3)ncnc21
+",[C][N][N][=N][C][=C][Branch2][Ring1][N][N][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][C][N][=C][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O],0.8501,0.68895090581,2.3820143822695
+204581,"COc1ccc(OC)c(CNC(=O)[C@@H]2CCCN(C3[NH+]=c4ccccc4=[NH+]3)C2)c1
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=C][C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][Ring1][#C][=C][Ring2][Ring1][O],-2.5702,0.529371793618,3.82812403639663
+207158,"CC(C)(C)C(=O)ON=C(c1cccs1)c1cccs1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],4.1513,0.465519626769,2.7189842120296
+81819,"CN(CC1CC[NH+](C)CC1)C(=O)c1ccc(F)cc1
+",[C][N][Branch1][=N][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.8224,0.873574373602,3.26780133829955
+8908,"Brc1cn2ccnc2c(N[C@@H]2CCc3ccccc3C2)n1
+",[Br][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][S][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2],3.4612,0.758248253679,3.09524693949048
+121653,"Cc1cc(O[C@@H](C)C(=O)OCC(F)(F)F)ccc1Cl
+",[C][C][=C][C][Branch2][Ring1][Ring2][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][P][Cl],3.52122,0.779170221717,2.59365232213618
+180252,"COc1ncccc1NC(=O)c1ccccc1F
+",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.4816,0.903903842303,1.7202271906978
+16819,"CC(C)c1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-]
+",[C][C][Branch1][C][C][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],3.8994,0.649714730008,1.84807821216784
+98800,"COc1cccc(/C=C/C(=O)N[C@@H]2C[C@H]2C)c1
+",[C][O][C][=C][C][=C][C][Branch1][=C][/C][=C][/C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][Ring1][#C],2.233,0.808950800403,2.7314727708632
+205228,"C[C@H]1C[C@H](C)C[NH+](Cc2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)C1
+",[C][C@H1][C][C@H1][Branch1][C][C][C][NH1+1][Branch2][Ring2][N][C][C][=C][S][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S][=N][Ring2][Ring1][Branch2][C][Ring2][Ring1][S],2.3824,0.645063502325,4.00194442041939
+197245,"CC1CCC(C#N)([C@]2(O)CCc3ccccc32)CC1
+",[C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C@][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C],3.54048,0.814136743375,3.44976739905926
+233784,"CCCCOC(=O)N1CCC(c2nnc(C[NH+]3CCCCC3)n2C)CC1
+",[C][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring2][Ring1][Ring1],1.5,0.784707497067,3.54512918177135
+141389,"Cc1cccc(C)c1-n1c(C)cc(/C=C2\C(=N)N3N=C(c4ccc(F)cc4)SC3=NC2=O)c1C
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=C][C][Branch2][Ring1][S][/C][=C][\C][=Branch1][C][=N][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][Ring1][N][=N][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2][C],5.51755,0.497333714074,2.86772765112747
+175701,"CC[C@@H]1CCC[C@H](OC(=O)COCC[NH3+])C1
+",[C][C][C@@H1][C][C][C][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][O][C][C][NH3+1][C][Ring1][=C],0.7569,0.550025232753,3.83712252034479
+103472,"O=C(NCCCC(=O)N1CCCc2cccc(OC(F)F)c21)c1ccccc1
+",[O][=C][Branch2][Ring1][#C][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.7774,0.712867170104,2.26549696773959
+102167,"O=C1CCC[C@H](c2cnc3ccccc3c2)C1
+",[O][=C][C][C][C][C@H1][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][S],3.4615,0.727550635791,2.60486780660607
+60952,"C[C@H](C(=O)[O-])N(C)C(=O)c1cc(C(F)(F)F)ccc1F
+",[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F],1.0549,0.793145263807,3.11815461291713
+45589,"COC(=O)CC1CCN(C(=O)CCc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)CC1
+",[C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][N],3.93932,0.484490961667,2.80052231630113
+57521,"C[C@H](SCc1ccc(C(C)(C)C)cc1)C(=O)NC(C)(C)C
+",[C][C@H1][Branch2][Ring1][Branch1][S][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],4.5205,0.847007510594,2.54511480323964
+209243,"CCOC(=O)c1ccc(N2C(=O)[C@@H](C)S(=O)(=O)[C@H]2c2ccccc2)cc1
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.712,0.766391070667,3.18681084215242
+42148,"CC(=O)N(C)c1cccc(N[C@H](C)C(=O)Nc2ccccc2C(C)C)c1
+",[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1],4.2318,0.784002855473,2.58129940762029
+45478,"COc1ccccc1-c1nnc(SCCC(=O)[O-])o1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][S][C][C][C][=Branch1][C][=O][O-1][O][Ring1][O],0.9773,0.738409197728,2.58474381531939
+4141,"O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2Cl)CC1
+",[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][#C],3.0461,0.916189607022,1.8197465163646
+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
+65252,"CC(C)c1cc(=O)[nH]c(SCC(=O)[O-])n1
+",[C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O-1][=N][Ring1][N],-0.2647,0.584581889551,3.27533811880392
+33236,"C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
+",[C][/C][=Branch2][Ring1][=Branch1][=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][C][=C][C][=C][Ring1][=Branch1][Cl],3.4022,0.521884410901,1.91964012893959
+156553,"COc1ccc(F)c(NCC(=O)NC2CCC(C)CC2)c1
+",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],2.9411,0.869608966791,2.01367725798106
+122726,"CC[C@H](C)CN(C)c1ccccc1C=O
+",[C][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O],2.9814,0.681829756775,2.73136451992965
+89814,"CS(=O)(=O)CCCS(=O)(=O)Oc1cccc(Br)c1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],1.5924,0.729341100493,2.38505773368422
+158892,"C[C@@H]1CCCCN1S(=O)(=O)c1nc(-c2ccccc2)oc1-c1ccccc1
+",[C][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.5717,0.63368696527,2.67593435820117
+171493,"Cc1ccncc1NC(=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(C)C
+",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C],2.85112,0.814293506883,2.66683658134349
+46851,"O=C(NCCOC(=O)N(O)c1ccc(Cl)cc1)Oc1ccc(Cl)cc1Cl
+",[O][=C][Branch2][Ring1][Branch2][N][C][C][O][C][=Branch1][C][=O][N][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],4.7676,0.395749708864,2.44281987407905
+202675,"CNc1ccc(S(=O)(=O)N(C)Cc2nnc(-c3ccc(Cl)cc3)o2)cc1[N+](=O)[O-]
+",[C][N][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Branch2][N+1][=Branch1][C][=O][O-1],3.1606,0.43384038765,2.41180203690584
+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
+140195,"C[C@@H](CCCO)NC(=O)c1ccc(-n2ccnc2)nc1
+",[C][C@@H1][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O],1.1581,0.838453790429,2.74299457481282
+42115,"CN1[C@H]2CC[C@@H]1C[NH+](CCCc1nc(CCl)cs1)CC2
+",[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][NH1+1][Branch1][#C][C][C][C][C][=N][C][Branch1][Ring1][C][Cl][=C][S][Ring1][#Branch1][C][C][Ring2][Ring1][C],1.5659,0.840328658869,5.52846171166958
+222093,"O=C(NCCn1nc(-c2ccco2)ccc1=O)c1ccc2c(c1)ncn2-c1ccccc1
+",[O][=C][Branch2][Ring1][=Branch1][N][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring1][O][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2722,0.443046792291,2.41023375548922
+77691,"CC(=O)O/N=C1/CC(C)(C)Cc2onc(C)c21
+",[C][C][=Branch1][C][=O][O][/N][=C][/C][C][Branch1][C][C][Branch1][C][C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Ring1][N],2.22262,0.555110044577,3.12331139789407
+183,"CC[NH2+][C@@H](CC)c1ccccc1OCc1cccc(F)c1
+",[C][C][NH2+1][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.4391,0.812182521804,3.22423361442845
+32565,"CCCCC(=O)N1CSC[C@@H]1C(=O)NCCc1ccccc1F
+",[C][C][C][C][C][=Branch1][C][=O][N][C][S][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.5761,0.829274184617,2.69978367229556
+243573,"C[C@@H](OC(=O)c1ccccc1-c1ccccc1C#N)[C@H]1CCOC1
+",[C][C@@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C@H1][C][C][O][C][Ring1][Branch1],3.80708,0.779016952164,3.05620939079249
+7338,"O=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][N][/C][=N][/C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][=C][Ring2][Ring1][#Branch1],2.3663,0.453797321452,2.26460703624121
+51713,"CCC(=O)N1CCC[C@@H](C(=O)NCC(C)(C)c2cccc(C)c2)C1
+",[C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2],3.03742,0.891885736594,2.64286664414015
+46562,"C[C@H]1OCC[C@H]1C(=O)N(C)Cc1cc([N+](=O)[O-])ccc1Cl
+",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],2.6316,0.63052067599,3.28346009457842
+171386,"O=C(Cc1ccc(Cl)cc1)NN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O
+",[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O],1.0761,0.850387161564,4.21358116125211
+186545,"Cc1nn(C)c(C)c1CCC/[NH+]=C(/N)Nc1cccc2c1CCCC2
+",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][/NH1+1][=C][Branch1][C][/N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1],1.35574,0.441944795212,3.2126198168917
+115718,"O=C(/C=C/c1c(Cl)nc2ccccn12)O[C@@H]1CCS(=O)(=O)C1
+",[O][=C][Branch2][Ring1][Ring1][/C][=C][/C][=C][Branch1][C][Cl][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.7312,0.632664065061,3.29278449262224
+248820,"NC(=O)NC(=O)CCNc1c(F)cc([N+](=O)[O-])cc1Br
+",[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][F][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Br],1.4933,0.553531782011,2.46334685489797
+226739,"Cc1cc(C)c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][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][C][Branch1][C][C][=C][Ring2][Ring1][O],3.96766,0.797327784521,1.98632056241414
+111674,"CC1CCN(C(=O)NCc2ccccc2Cn2cccn2)CC1
+",[C][C][C][C][N][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][Ring2][Ring1][=Branch1],2.8729,0.936260152081,2.15245343543078
+197237,"CN(Cc1c(F)cccc1Cl)C(=O)c1ccc2c(c1)OCCO2
+",[C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.5225,0.84122930855,2.0765331457549
+11477,"C[NH+](C)CCN(Cc1cccnc1)C(=O)c1cc2cccc(Cl)c2o1
+",[C][NH1+1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][#Branch2],2.2681,0.736600289743,3.1327567616371
+75341,"Cc1cccc([C@H]2CC(c3ccc(Br)s3)=Nc3ncnn32)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C@H1][C][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][#C][=C][Ring2][Ring1][Branch1],4.52442,0.633726651897,3.16649926464458
+137379,"Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
+",[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][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],4.45032,0.685305355267,2.41544134044969
+74789,"Cc1cc(Cl)ccc1NCc1cn(C)nc1-c1cccnc1
+",[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],4.05602,0.760946121679,2.19409478575819
+215631,"Cc1ccc([C@@H](C)n2c(=S)[nH]c3cc(C)cnc32)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=S][NH1][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1],4.32003,0.681050346894,2.89049688828882
+244214,"C[C@H]1CN(c2ccc(NC(=O)CCC3CCCC3)cc2)CCO1
+",[C][C@H1][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S][C][C][O][Ring2][Ring1][=Branch1],3.8206,0.869897982383,2.47754686226288
+6025,"COCc1cc(C[NH2+][C@@H](C)c2cnc(C)s2)ccc1F
+",[C][O][C][C][=C][C][Branch1][P][C][NH2+1][C@@H1][Branch1][C][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][=C][Ring1][S][F],2.56162,0.88742516266,3.86851254762948
+141485,"Cc1cccc(OC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][#Branch1],2.54522,0.510345513984,2.70545125952476
+146940,"Cl[C@H](CCC1CCCCC1)Cc1ccccn1
+",[Cl][C@H1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1],4.592,0.666910683823,2.69865611429838
+118541,"CCc1ccc([C@@H](C)NC(=O)[C@@H](C)Sc2nnc(C)c(=O)n2N)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N][C][=C][Ring2][Ring1][#Branch1],1.58092,0.603438623015,2.99719695538124
+55576,"Cc1nccn1-c1cncc(N[C@@H]2CCCC[C@H]2n2cccn2)n1
+",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][N][=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],2.76302,0.79451797291,3.61598076014574
+9999,"CC1(C)CC(=O)C(C)(CCc2ccccc2)C(=O)C1
+",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C],3.5837,0.757291703684,2.57430989027008
+141493,"CN1CC[NH+](C)C[C@H]1C[NH2+]Cc1ccc(C(=O)[O-])cn1
+",[C][N][C][C][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][NH2+1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2],-3.6628,0.585820836098,5.6174254447835
+115486,"COc1ccc(C)cc1NC(=O)c1ccc(SC)cc1OC
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][O][C],3.98642,0.817612930135,1.85053874180214
+138006,"Cc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)n(C)n1
+",[C][C][C][=C][Branch2][Ring2][=Branch1][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][NH1][C][=NH1+1][Ring1][Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1][N][Branch1][C][C][N][=Ring2][Ring1][O],0.95822,0.862527815231,4.56671214803984
+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
+205887,"C=CCCO[C@@H]1CCC[C@@H]([NH3+])C1
+",[C][=C][C][C][O][C@@H1][C][C][C][C@@H1][Branch1][C][NH3+1][C][Ring1][#Branch1],1.1322,0.504590069952,4.36028275572556
+103817,"O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1c1cccc(F)c1
+",[O][=C][/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][S][C][=Branch1][C][=S][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],5.3997,0.232980129863,2.42100056880078
+29337,"CC[NH2+][C@@H](Cc1ccccn1)[C@@H]1CCOC2(CCC2)C1
+",[C][C][NH2+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2],1.9253,0.896741360276,4.66125466197038
+48314,"N#Cc1ccc(C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)cc1
+",[N][#C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Ring1][=C][C][=C][Ring2][Ring1][#Branch1],2.06588,0.87586748244,2.1333723900228
+194823,"CC(=O)c1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C@H1][Ring1][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],5.5379,0.376257191322,2.75338942869991
+84780,"CCn1ccnc(NCc2ccccc2CN2C[C@H](C)O[C@@H](C)C2)c1=O
+",[C][C][N][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][#Branch1][=O],2.4845,0.860869317236,3.12294270285928
+118409,"CCCCNC(=O)NCCc1ccc(-c2csc(C)n2)s1
+",[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][S][Ring1][O],3.82182,0.737544527765,2.31588208197063
+201727,"CCn1c(SCc2ccc(OC)c([N+](=O)[O-])c2)nc2ccccc2c1=O
+",[C][C][N][C][Branch2][Ring1][=Branch1][S][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O],3.6255,0.277227519874,2.10356837249843
+14971,"CC[C@H](C)Oc1cccc(NC(=O)COc2ccccc2Cl)c1
+",[C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][C],4.5348,0.773612078255,2.24136095040207
+186514,"COc1cc(C)ccc1OCC(=O)NNc1cccc(Cl)c1
+",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.17912,0.791002259737,1.86756281128105
+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
+81612,"Cn1cc[nH+]c1CNC(=O)c1cncc([C@H]2CCC[NH2+]2)n1
+",[C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Branch2][C@H1][C][C][C][NH2+1][Ring1][Branch1][=N][Ring1][O],-1.0425,0.791198133301,5.12211188681181
+176344,"Cc1ccn2c(/N=C(\[O-])c3sc(-c4cnn(C)c4)nc3C)nnc2c1
+",[C][C][C][=C][N][C][Branch2][Ring1][#Branch2][/N][=C][Branch1][C][\O-1][C][S][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][=Ring1][O][C][=N][N][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2],1.64174,0.415912486762,3.42741851678336
+247680,"CCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][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][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N],4.3145,0.497482286825,2.27363421373367
+53904,"C[NH+](C)CCSc1ccc(CO)cc1
+",[C][NH1+1][Branch1][C][C][C][C][S][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],0.4155,0.706159929175,3.3361066211951
+16226,"C#CCN(C(=O)Nc1ccccc1F)[C@H]1CCS(=O)(=O)C1
+",[C][#C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.4799,0.868499421774,2.94340822981307
+118508,"C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)c2c[nH]c3ccccc23)C1=O
+",[C][C@][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O],4.1246,0.477048756325,2.77311475759386
+161183,"CC(C)CN(CCC#N)C(=O)Cc1ccc(F)cc1F
+",[C][C][Branch1][C][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.90558,0.797142889311,2.29919271846836
+9822,"COc1ccc(OC)c2sc(NC(=O)c3cc4cccc(OC)c4o3)nc12
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][Ring1][O][=N][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Ring1],4.3206,0.528792191063,2.29053495284701
+139370,"COc1ccc(CNC(=O)c2cccnc2Cl)c(OC)c1
+",[C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1],2.6822,0.859274233424,1.85833279905016
+88904,"Cc1cccc(CN(Cc2cccc(C)n2)C(=O)N[C@H](C)[C@H]2CCCO2)n1
+",[C][C][=C][C][=C][C][Branch2][Ring1][P][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2],3.37274,0.832498285761,3.30234060623508
+64704,"C#CCNC(=O)CN(Cc1ccc(C)o1)c1ccc(F)cc1
+",[C][#C][C][N][C][=Branch1][C][=O][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.48312,0.832965660307,2.42333849366318
+110719,"CCNC(=O)c1cccc2c1CCN2C(=O)c1ccc(F)cc1
+",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.7783,0.941653587412,2.00097361912768
+152140,"CCOc1cc2c(cc1C[NH2+][C@@H](C)c1ccc(F)cn1)O[C@@H](C)C2
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring1],2.7674,0.880310772587,4.01138191685978
+126236,"COc1ccc2[nH]cc(CCNC(=O)C[C@@H]3C(=O)Oc4c(ccc(O)c4O)[C@@H]3C)c2c1
+",[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][P][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][=Branch1][C][=O][O][C][=C][Branch1][O][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@@H1][Ring1][=N][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],2.9754,0.271579257881,3.51764984408957
+117204,"COC(=O)c1cc(F)c(C)c(NCc2nnc(Cc3ccccc3)o2)c1
+",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][=C][Ring2][Ring1][=Branch1],3.50662,0.666581907977,2.28042158925576
+65623,"O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1ccc2c(c1)OCO2
+",[O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.907,0.749822361802,2.63200121387262
+55427,"C[NH2+][C@H](CCCOC)c1cscc1Br
+",[C][NH2+1][C@H1][Branch1][=Branch1][C][C][C][O][C][C][=C][S][C][=C][Ring1][Branch1][Br],2.1715,0.796036659908,4.46572093471801
+217116,"COCC(=O)N1CCc2[nH]cnc2C12CC[NH+](Cc1ccccc1F)CC2
+",[C][O][C][C][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C],0.6541,0.842480448114,4.31795151796448
+117180,"CCOC(=O)Cc1csc(NC(=O)c2cccc(-n3cccc3)c2)n1
+",[C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][=N][Ring2][Ring1][Ring1],3.2917,0.676945236186,2.20740700540741
+114162,"Cn1cc[nH+]c1-c1ccc(NC[C@@H](c2ccccn2)N2CCOCC2)nn1
+",[C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][=N][Ring2][Ring1][Branch1],1.1766,0.714150339918,3.89342422506507
+217849,"Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CC(=O)NCc1cccs1
+",[C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1],4.38106,0.510505766716,2.40712908662442
+14514,"c1ccc(COCC[NH2+]Cc2cc[nH]c2)cc1
+",[C][=C][C][=C][Branch1][=C][C][O][C][C][NH2+1][C][C][C][=C][NH1][C][=Ring1][Branch1][C][=C][Ring1][P],1.2949,0.700722628365,3.29757155921612
+30782,"CCOc1ccc([C@@H](C)[NH2+][C@H]2CCO[C@]3(CCSC3)C2)cc1[N+](=O)[O-]
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][NH2+1][C@H1][C][C][O][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],2.6726,0.615260579939,5.02849587688705
+211193,"CCCC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1
+",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C],3.0725,0.874884210306,1.70306746658601
+42234,"CCN1CC[NH+](C[C@H](C)CNC(=O)N(C)C[C@@H](C)O)CC1
+",[C][C][N][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][C][Ring2][Ring1][Ring1],-1.1349,0.587019147124,4.60669815125859
+61911,"Cc1nc(COc2ccccc2C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)no1
+",[C][C][=N][C][Branch2][Ring2][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1+1][=C][Ring1][N][=N][O][Ring2][Ring1][=N],1.53772,0.635863219615,3.11971686490602
+206452,"COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(C(C)C)C4)C2=O)c1
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][/C][=C][\O][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][O][C][Ring1][P][=O][=C][Ring2][Ring1][O],4.18872,0.695425396516,2.84774013519644
+174328,"CCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1Br
+",[C][C][C][NH1][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Br],3.1439,0.896565506351,2.50282225157211
+105615,"N#CCCSc1nnc(-c2ccccc2F)n1Cc1ccccc1
+",[N][#C][C][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.13828,0.481434761333,2.11627170508892
+27910,"CCNC(=O)CNC(=O)c1cccc(OC)c1F
+",[C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F],0.7002,0.826647893448,1.90384807905314
+117388,"CC[NH+](CC)[C@@H]1CCN(C(=O)c2ccco2)C1
+",[C][C][NH1+1][Branch1][Ring1][C][C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N],0.4188,0.841494018458,4.01456676814453
+242697,"COC1CCN(C(=O)N[C@@H]2c3cccc(F)c3CC[C@@H]2C)CC1
+",[C][O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C@@H1][Ring1][O][C][C][C][Ring2][Ring1][Branch1],3.2695,0.893407155492,3.34215216116556
+65361,"CC(C)c1noc([C@H](C)NC(=O)c2ccc(CCC(C)(C)O)cc2)n1
+",[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][N][=N][Ring2][Ring1][=Branch1],3.3875,0.787152726062,2.81072987270686
+182401,"CC(=O)N(C)c1nc(/C=C/c2nc3c(ccc4ccccc43)s2)cs1
+",[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][/C][=C][/C][=N][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][Ring1][=N][=C][S][Ring2][Ring1][Ring2],5.0591,0.488991887463,2.75018777463818
+177216,"Cc1ccc(C)c(OCCNC(=O)CCC(=O)[O-])c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][O][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],0.32854,0.736155797807,2.35266758257777
+35105,"Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
+",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2],3.19662,0.415118230373,2.68537004640358
+143728,"COc1ccc(N[C@H]2CCN(C(C)C)C2=O)c(C)c1
+",[C][O][C][=C][C][=C][Branch1][P][N][C@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][Branch1][C][C][=C][Ring1][P],2.42482,0.905732597972,2.66192302036104
+138621,"O=C1N=C2NC3=C(C(=O)c4ccccc43)[C@H](c3ccnc4ccccc34)[C@@H]2C(=O)N1
+",[O][=C][N][=C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][Branch1][#C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@@H1][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=N],2.7937,0.656987986271,3.70356606181953
+23972,"Cc1cc(C(=O)N2CCN(C)[C@]3(CCC(=O)N(CC4CC4)CC3)C2)c(C)o1
+",[C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C@][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][N][C][Ring2][Ring1][C][=C][Branch1][C][C][O][Ring2][Ring1][#Branch2],2.44534,0.816358056662,3.71414318059981
+248574,"O=C(NC[C@@H](O)COc1cccc(F)c1)N[C@H]1CCCCNC1=O
+",[O][=C][Branch2][Ring1][Ring2][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O],0.5333,0.619482518385,3.01873485803625
+120350,"COc1ccnc(COC(=O)/C=C(/C)C(C)(C)C)c1
+",[C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P],3.1258,0.610144882015,2.54012586660144
+121347,"CCc1nn2c(=O)cc(CN3C(=O)C(=O)N(C4CCCC4)C3=O)nc2s1
+",[C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N][=O][N][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2],0.9468,0.590402904648,2.74152516912646
+121821,"O=S(=O)(c1ccccc1)n1ccc2c(Cl)ccnc21
+",[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2],2.9267,0.723129550988,2.14477458455016
+205959,"CC[C@@H](N[C@H](c1cccc(F)c1)c1ccccn1)c1cccs1
+",[C][C][C@@H1][Branch2][Ring1][Branch2][N][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],5.1125,0.653505886707,3.02348033921024
+216275,"Cc1nc2ccc(NC(=O)[C@H](C)Sc3ccccn3)cc2o1
+",[C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1],3.65052,0.724919463989,2.68342862590831
+35109,"C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2
+",[C][C@@H1][Branch1][C][O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][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],2.0339,0.898102572652,2.65716483418539
+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
+186810,"NNC(=O)COc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1
+",[N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1],2.3184,0.423825862616,2.0255973900228
+11784,"CC(C)Oc1ncnc(OCC[NH+](C)C)c1N
+",[C][C][Branch1][C][C][O][C][=N][C][=N][C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][=C][Ring1][N][N],-0.6307,0.722801590847,3.77258163200778
+61553,"C[C@@H](O)c1ccn(Cc2nn(C)c3ccccc23)c1
+",[C][C@@H1][Branch1][C][O][C][C][=C][N][Branch2][Ring1][C][C][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Ring1][S],2.4764,0.780349449956,3.07030073239259
+189907,"Cc1nc(C)c(CNCc2cccc(OC(C)C)c2)s1
+",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring1],3.83694,0.850019086531,2.17245563055627
+62485,"Cn1ncc(/C(N)=N/O)c1NS(=O)(=O)C1CC1
+",[C][N][N][=C][C][Branch1][#Branch1][/C][Branch1][C][N][=N][/O][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1],-0.5813,0.300673005252,2.98458658184056
+77029,"CN(C)S(=O)(=O)[n+]1ccn(C)c1
+",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N+1][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1],-1.0329,0.588260751287,3.97545570532843
+113288,"Cc1cncc(NC(=O)C(=O)N2CCC[C@@H](CC(N)=O)C2)c1
+",[C][C][=C][N][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],0.44252,0.807019942357,2.86749855925366
+41736,"C[NH2+][C@@H](c1cc2c(s1)CCCC2)c1cc(C)c(F)cc1F
+",[C][NH2+1][C@@H1][Branch1][S][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][Branch1][C][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],3.49612,0.873621645102,3.72993782564097
+177210,"O=C(CSCC(F)(F)F)N1CCC[C@@H]1c1ccc2c(c1)OCO2
+",[O][=C][Branch1][N][C][S][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],3.3743,0.820970615585,2.95714958945532
+187196,"COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2cc(Cl)ccc2C)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][C][C@H1][N][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][S][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][O],5.16474,0.57988720963,3.41945757814995
+163776,"Cc1cc(C(=O)NCC[NH+](C(C)C)C(C)C)sc1Br
+",[C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][S][C][=Ring1][P][Br],2.25052,0.814261521886,3.69560125121682
+156012,"O=c1[nH]c(CNCc2ccc(F)cc2)nc2ccccc12
+",[O][=C][NH1][C][Branch1][#C][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1],2.352,0.773227607876,1.98426631904503
+13993,"CCCN(Cc1cccc(F)c1Cl)S(=O)(=O)N1CCCCC1
+",[C][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],3.4218,0.773764119828,2.32901188177692
+97193,"O=c1oc(-c2ccccc2)nn1C[C@@H](O)COc1ccc(Cl)cc1Cl
+",[O][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.25,0.697995195678,2.62960371121301
+189652,"CCN(CC(C)C)C(=O)N[C@](C)(CC)C(=O)[O-]
+",[C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1],0.5925,0.75587418037,3.44084299801931
+55748,"CCC(=O)N1CCCC[C@H]1C(=O)NCc1cccc(OCC(F)F)n1
+",[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][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O],2.1328,0.81637046551,2.93461408731578
+105355,"CCS[C@@H]1CCC[C@@H]1NC(=O)c1ccc(OCC(F)F)nc1
+",[C][C][S][C@@H1][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],3.1295,0.823342850494,3.45597164535939
+110273,"O=S(=O)(c1cccs1)N1CCCSCC1
+",[O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][S][C][C][Ring1][#Branch1],1.8757,0.822512684615,2.36222363758746
+149857,"CCc1[nH+]ccn1CCC(=O)N1CCc2onc(-c3ccccc3F)c2C1
+",[C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][Ring1][S],2.6337,0.692137880557,3.44043838787352
+39422,"Cc1nn(C)c(N2CCOCC2)c1C[NH2+][C@@H](C)c1nnc2n1CCC2
+",[C][C][=N][N][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][NH2+1][C@@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1],-0.07258,0.844632057714,3.91097161478831
+32713,"CCOc1cc(NC(=O)C(=O)NC[C@H](C)c2ccsc2)ccc1C
+",[C][C][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring2][C],3.31362,0.774709735566,2.68183116767631
+111810,"Fc1ccccc1CN1CC[C@H](c2nnc(Cc3c[nH]c4ccccc34)o2)C1
+",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C@H1][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][Ring1][#C][C][Ring2][Ring1][Ring2],4.2703,0.542069715452,2.80913693624931
+68219,"Cc1cc(I)ccc1NCc1cccc(C2CC2)c1
+",[C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2],5.08912,0.716640841563,1.99922843070401
+202540,"O=C(Cc1coc(-c2cccs2)n1)N1CCC[C@H]1c1cccnc1
+",[O][=C][Branch2][Ring1][C][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],3.7043,0.706728751124,2.89823359971978
+1338,"CCOCCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
+",[C][C][O][C][C][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][Ring2][Ring1][=N],1.0204,0.669733155057,2.84672930735919
+6630,"C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1
+",[C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C],2.4451,0.851412127769,2.47452533645368
+243417,"COc1ccc(COC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)cn1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=C][Ring1][=C][C][=N][Ring2][Ring1][Branch2],3.3746,0.617033630776,2.23227748946366
+206779,"O=C([O-])CCC(=O)Nc1cc(Cl)cc(Cl)c1
+",[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],1.462,0.900403194617,2.42816242883671
+124891,"O=C(c1c(O)cccc1O)N1CCC(O)(C(F)(F)F)CC1
+",[O][=C][Branch1][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O],1.6272,0.74271504674,2.69851971933327
+216471,"CSc1ccc2c(c1)CCC[C@@H]2[NH2+]Cc1ncn(C)n1
+",[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][#Branch1][NH2+1][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1],1.678,0.878312900207,4.16337722174846
+222241,"CCCCC[C@H](C)NC(=O)C(=O)Nc1cc(C)cc(C)c1
+",[C][C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],3.32694,0.612187726686,2.43756693426651
+122940,"COc1cc(C=O)cc(CN2CCN(c3ccc(C)cc3)CC2)c1O
+",[C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][O],2.84392,0.842402399503,2.0972243672709
+13430,"Cc1ccc(S(C)(=O)=O)cc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl
+",[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][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],4.09942,0.753811671411,3.07342905418443
+215869,"C=CCSC1=N[C@@H](c2ccccc2)/C(=C(/[O-])OCC)C(C)=N1
+",[C][=C][C][S][C][=N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch1][Branch2][=C][Branch1][C][/O-1][O][C][C][C][Branch1][C][C][=N][Ring2][Ring1][C],3.0858,0.611959538337,3.84551402115822
+193061,"c1ccc(-n2ncc3c(NC4CCCCCC4)ncnc32)cc1
+",[C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][C][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],3.9502,0.718994758884,2.10969161243872
+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
+241743,"Cc1nc(N[C@@H]2CC(=O)N(C3CC3)C2)nc(C)c1CC(C)C
+",[C][C][=N][C][Branch2][Ring1][Ring1][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=N][C][Branch1][C][C][=C][Ring1][P][C][C][Branch1][C][C][C],2.46714,0.906925392413,3.05492796656766
+162791,"C[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1Cl)C(C)(C)C[NH+](C)C
+",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C],1.9218,0.797283717386,3.94530304873952
+137064,"COc1ccc(F)c(C[C@]2(CCC(=O)N(C)[C@H]3CCOC3)CCC(=O)N2)c1
+",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][S][C][C@][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][P][=C][Ring2][Ring1][=Branch2],2.0531,0.792229334656,3.52356632262395
+28461,"C[C@](CO)(NC(=O)c1c[nH]c2cccc(Br)c12)C1CC1
+",[C][C@][Branch1][Ring1][C][O][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1],2.8212,0.797873712891,3.32897383134576
+3525,"Cn1cc(N2CC[C@H](NC(=O)CCSc3ccccn3)C2=O)cn1
+",[C][N][C][=C][Branch2][Ring1][O][N][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][=O][C][=N][Ring2][Ring1][#Branch1],1.219,0.806050746096,3.06497868427392
+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
+23299,"CC(C)C(=O)c1ccccc1NC(=O)CCc1nc(-c2cccnc2)no1
+",[C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O],3.5416,0.628802846315,2.22680668111874
+44887,"CO[C@]1(C)C[C@H]([NH2+]CCC2=CCOCC2)C1(C)C
+",[C][O][C@][Branch1][C][C][C][C@H1][Branch1][N][NH2+1][C][C][C][=C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][Branch1][C][C][C],1.4902,0.761842062806,5.08173500944991
+234086,"CC[NH+](CC)[C@@H]1CCN(C(=O)c2cccnc2Cl)C1
+",[C][C][NH1+1][Branch1][Ring1][C][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][Ring1][=C],0.8742,0.845457918696,3.90453082431325
+34288,"CNc1snc(C)c1C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1
+",[C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][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],3.30332,0.824070085671,2.85089507223379
+232098,"Cc1ncsc1CNC(=O)N[C@H]1c2cccc(F)c2CC[C@H]1C
+",[C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C],3.71342,0.874146894697,3.46409417299987
+80623,"Cc1csc([C@@H](NC(=O)N2CC[C@@H](C)C[C@@H]2C)C2CC2)n1
+",[C][C][=C][S][C][Branch2][Ring1][O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring2],3.73262,0.898004425841,3.60852827685975
+30428,"Cc1cc2c(N3CCCN(CC(F)(F)F)CC3)ncnc2s1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][N][=C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1],3.07412,0.836866812776,2.51726231500314
+193186,"CC[C@@H](COC)NC(=O)[C@@H](C)C[NH2+]C
+",[C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][NH2+1][C],-0.6431,0.602628928505,4.24143184482581
+182697,"CCOc1cccc(O[C@@H]2CCC[NH2+]C2)c1
+",[C][C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=C][Ring1][=N],1.1899,0.840460303077,3.63929442679142
+200541,"Cc1ccc(CC(=O)N2CCC[C@H](C)C2)cn1
+",[C][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=N][Ring1][S],2.19102,0.785168208644,2.43230619122145
+247532,"N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccc(Cl)cc1
+",[N][#C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],5.22228,0.59955435859,2.37908321295599
+143085,"Nc1ccc(-c2ccc([C@@H]3CCCN(C(=O)Cc4ccc(F)cc4)C3)nc2)cn1
+",[N][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][N],3.8136,0.712637664919,2.78668227815487
+153999,"Cc1c(C(=O)NNC(=O)Cc2csc(-c3ccccn3)n2)oc2ccccc12
+",[C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][O][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1],3.26342,0.511163337645,2.36202292927805
+18593,"COc1ccc([C@]2(C)NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1],2.97082,0.871193341752,2.33106675895071
+71431,"COc1ccc(C[C@H](CO)Cc2nc(C)c(C)s2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C@H1][Branch1][Ring1][C][O][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring2][Ring1][C],3.16224,0.876212549081,2.70136089927783
+167708,"Cc1nnc(NC(=O)c2ccc(C)c(-n3cccc3)c2)s1
+",[C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][N][S][Ring2][Ring1][Ring2],3.19794,0.795475712042,2.20345592812448
+222535,"[NH3+]Cc1ccc(C(=O)N2CCCC2)cc1
+",[NH3+1][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N],0.6645,0.770988646978,2.32566979143361
+84416,"COc1cccc(/C=N\N2CCOCC2)c1O
+",[C][O][C][=C][C][=C][C][Branch1][O][/C][=N][\N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][O],1.0669,0.808198417341,2.41112655044338
+210376,"COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1
+",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C@@H1][Ring1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],2.9133,0.79425540855,2.97350366120088
+62366,"CC(C)(C)[S@@](=O)Cc1cccc(NC(=O)NNc2ccccc2F)c1
+",[C][C][Branch1][C][C][Branch1][C][C][S@@][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C],4.0215,0.677665011458,2.87866066161105
+182935,"C[C@H](SC1=Nc2ccccc2[C@H]2CC=NN12)C(=O)Nc1ccccc1
+",[C][C@H1][Branch2][Ring1][Branch1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=N][N][Ring1][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.1807,0.867910779287,3.28106570266941
+136749,"O=C([O-])CN1CC2(CCC1=O)CC[NH+](Cc1nc3ccccc3[nH]1)CC2
+",[O][=C][Branch1][C][O-1][C][N][C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2],-0.8997,0.778440695492,4.41698732961379
+188768,"CC(=O)N[C@@H](Cc1c(OCC(C)C)ccc2ccccc12)C(=O)[O-]
+",[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],1.6717,0.845338222426,2.94744007071357
+85532,"CCc1nc(S(=O)(=O)N[C@H]2CC[C@@H](C)[NH2+][C@@H]2C)c[nH]1
+",[C][C][C][=N][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][NH1][Ring1][P],-0.2468,0.73726348085,5.06721987826264
+117748,"Cc1nc(NCCNC(=O)c2ccccc2Cl)cc(N2CCOCC2)n1
+",[C][C][=N][C][Branch2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],2.11692,0.755670515386,2.22279933561751
+24605,"CC[C@H](C)NC(=O)COc1ccc(F)cc1
+",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.1192,0.836353241194,2.00941203577818
+153502,"O=C1C(Cl)=C(N2CCC(C(=O)NCc3cccs3)CC2)C(=O)c2ccccc21
+",[O][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],3.6059,0.808546722117,2.39109369850882
+47835,"O[C@]12CC[NH2+]C[C@H]1CN(c1ncccc1Cl)CC2
+",[O][C@][C][C][NH2+1][C][C@H1][Ring1][=Branch1][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][P],0.2595,0.786744613462,4.34698331714222
+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
+74738,"O[C@@H](COc1cccc2ccccc12)C[NH+]1CCCC1
+",[O][C@@H1][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1],1.2582,0.869079080255,3.72670517661067
+66545,"C#CCN(C(=O)NCc1ncc(C(C)(C)C)o1)[C@H]1CCS(=O)(=O)C1
+",[C][#C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.304,0.833251771565,3.525745342365
+156805,"Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][O],0.87202,0.729600670439,2.9731920038603
+244776,"COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(C[C@@H]1CCCO1)C3
+",[C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O][O][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][C],2.45624,0.588666330258,3.28769717838631
+44512,"NC(=O)c1cccc(CCNC(=O)Cc2cnn(-c3ccccc3)c2)c1
+",[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][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][Ring2][Ring1][#Branch1],1.8726,0.687264772928,2.03703933561751
+75157,"CCc1ccc(/C=c2/sc(=C(C#N)C#N)n([C@@H](C)c3ccccc3)c2=O)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring2][C][/C][=C][/S][C][=Branch1][Branch2][=C][Branch1][Ring1][C][#N][C][#N][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2],3.10816,0.684011220059,3.12644732444278
+165479,"COCc1c(Br)cccc1N[C@@H](C)c1ccoc1
+",[C][O][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][N][C@@H1][Branch1][C][C][C][C][=C][O][C][=Ring1][Branch1],4.3616,0.853170506948,2.98945333854023
+179697,"COc1ccc(CN(Cc2ccco2)C(=O)Nc2ccc(C)cc2)c(OC)c1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2],4.83952,0.609196210905,2.05831004466266
+124687,"Cn1cc(N2CC[C@H](NC(=O)c3ccccc3Cn3cncn3)C2=O)cn1
+",[C][N][C][=C][Branch2][Ring2][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],0.5952,0.727251073712,3.05758228719525
+226362,"COc1cc([C@H](C)[NH2+][C@@H](C)Cn2cc(Br)cn2)ccc1F
+",[C][O][C][=C][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][C][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F],2.5064,0.8624179626,3.98207490680794
+112029,"Fc1ccc(CNc2c3c([nH+]c4ccccc24)CCCC3)cc1
+",[F][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=Branch1][N][=NH1+1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],4.2839,0.736112816385,3.03985583632225
+123353,"CC[C@@H](Oc1ccccc1)C(=O)[O-]
+",[C][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0.5939,0.6922237337,2.76308128246665
+33157,"COCCOc1ccc([C@H](C)[NH2+][C@H]2COc3ccccc32)cc1
+",[C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][NH2+1][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C],2.4699,0.798040867765,3.61025554012873
+111189,"C[C@@]1(NC(=O)CCn2nc3ccccn3c2=O)CCOC1
+",[C][C@@][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][O][C][Ring2][Ring1][Ring2],0.1813,0.893272002917,3.2597397682746
+91380,"CC(C)[C@@H](NC(=O)C1CCN(c2ccc3nncn3n2)CC1)c1cccs1
+",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][C][Ring1][#C][C][=C][C][=C][S][Ring1][Branch1],2.9157,0.725709610255,3.05561542328992
+206833,"CCNC(=O)c1ccc(CNC(=O)NC[C@H](C)c2ccsc2)cc1
+",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],3.1007,0.712439821471,2.58184175726232
+90706,"COC(=O)c1ccc(NC(=O)c2cnn3cccnc23)cc1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C],1.7682,0.749856836541,2.00480247806588
+124880,"O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(F)c1
+",[O][=C][Branch2][Ring1][#Branch1][C][C][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][Branch1][C][F][=C][Ring1][#Branch1],2.409,0.812497290023,2.59952411020349
+122195,"C[NH2+][C@H]1c2ccc(Cl)c(Cl)c2C[C@H]1C
+",[C][NH2+1][C@H1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C@H1][Ring1][O][C],2.4199,0.763942988256,4.41781608817847
+225925,"C=CCN(Cc1ccccc1C)C(=O)[C@@H]([NH3+])Cc1ccccc1
+",[C][=C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.36282,0.784949587901,3.01567408649674
+90436,"CCOC(=O)N1CCC(NC(=O)[C@@H]2CC[NH2+][C@@H]2C)CC1
+",[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][NH2+1][C@@H1][Ring1][Branch1][C][C][C][Ring1][#C],-0.3047,0.77290755351,3.91407901621207
+58270,"COc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc(C)c(C)c32)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring2][O][C][=N][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][O][C],4.58814,0.476634306267,2.62299054372588
+239590,"C[C@@H](C[NH2+]C[C@@H]1CC=CCC1)c1nc(-c2ccccc2)no1
+",[C][C@@H1][Branch1][N][C][NH2+1][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],2.7598,0.829717718285,3.9733752720057
+204608,"Cc1c([N-]S(=O)(=O)c2[nH+]cn(C)c2Cl)cccc1C(=O)[O-]
+",[C][C][=C][Branch2][Ring1][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][NH1+1][=C][N][Branch1][C][C][C][=Ring1][=Branch1][Cl][C][=C][C][=C][Ring1][P][C][=Branch1][C][=O][O-1],0.55862,0.832310697031,4.76273647757503
+9961,"C[C@H](Sc1nc2ccccc2s1)C(=O)c1ccccc1
+",[C][C@H1][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.6598,0.495246082975,2.3104013596795
+81889,"Clc1ccc2sc(Nc3ccc4c(c3)OCCO4)nc2c1
+",[Cl][C][=C][C][=C][S][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2],4.4645,0.724274634163,2.11776297527088
+155660,"CCn1c(SCC(=O)N2CCC[C@H](C)C2)nnc1-c1ccco1
+",[C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1],2.9086,0.78013901595,2.73819109564144
+46751,"Cc1cccc([C@@H]2C(=O)NC(=O)C[C@@H]2C2CCOCC2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C@@H1][Ring1][Branch2][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],2.16792,0.850936925392,3.30007535773632
+158656,"CN1C[C@H](Nc2ncc(Cl)cc2F)CCC1=O
+",[C][N][C][C@H1][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][#C][=O],1.9068,0.885645605799,2.98077750873373
+225691,"O=C(Cc1ccc[nH]1)NCc1ccc(C(F)(F)F)cc1
+",[O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.8924,0.882292091618,2.1829836525343
+136063,"Cc1ccc(NC(=O)C[NH+]2CCC[C@@H](C(=O)[O-])C2)cc1Cl
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][Cl],-0.36828,0.826016601471,4.37401893863817
+245656,"CC(C)CCC[C@H](C)NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
+",[C][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O],2.857,0.814617962872,2.54360884885597
+157991,"CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)c(OC)cc1C)c1ccccc1
+",[C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.38322,0.778192478756,2.69814487983531
+47867,"CN(CC1CC[NH+](C)CC1)C(=O)c1c(F)ccc(N)c1F
+",[C][N][Branch1][=N][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][N][=C][Ring1][Branch2][F],0.5437,0.816225750858,3.76436588763865
+114057,"COc1ccc2cc(C(=O)[C@@H]3CCC[NH+](C4CCCC4)C3)ccc2c1
+",[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.2686,0.853201183149,3.94066422743232
+23100,"COc1cc(C)c(S(=O)(=O)N[C@@H](C#N)c2ccccc2F)cc1OC
+",[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch1][O][C],2.6945,0.847600476103,2.7984821351503
+214187,"O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1cccc(Br)c1
+",[O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],4.7291,0.529141256799,2.10241542449445
+87774,"CCCOc1cccc(N[C@@H]2CC[NH2+]C2)c1
+",[C][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][N][C@@H1][C][C][NH2+1][C][Ring1][Branch1][=C][Ring1][N],1.223,0.793827507503,3.63256283923005
+76986,"O=S(=O)(/N=C([O-])/C=C/c1ccnc(Cl)c1)c1ccccc1F
+",[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][/N][=C][Branch1][C][O-1][/C][=C][/C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.035,0.486889765791,3.01542474432421
+84158,"Cc1cccc(CC(=O)N(CC(=O)N2CCCC2)C[C@H]2CCCO2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch2],2.16752,0.79722010022,2.61218892248062
+122484,"Cc1cccc(C)c1OCCN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][=O],3.80284,0.787187351428,2.60047486807533
+38460,"O=C([O-])c1cc2nn[nH]n2n1
+",[O][=C][Branch1][C][O-1][C][C][=C][N][=N][NH1][N][Ring1][Branch1][N][=Ring1][Branch2],-2.1841,0.530830450509,4.30391150255033
+185411,"CC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3cccc(CN4CCCC4=O)c3)cc2C1
+",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][S][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][=C][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2],5.2738,0.719437841012,2.86990739206535
+166079,"COc1ccc2nc(SCC(=O)N3CCCC[C@@H]3C)c(C)cc2c1
+",[C][O][C][=C][C][=C][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],4.04492,0.756533849654,2.69341325047499
+193977,"C[C@@]1(CNC(=O)c2cn(CCc3ccccc3)nn2)CCCO1
+",[C][C@@][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=N][C][C][C][O][Ring2][Ring1][=Branch1],1.8197,0.888911608145,2.95612160393912
+27152,"CCS[C@H]1CC[C@]1([O-])CNC(=O)Nc1cnn(C(C)(C)C)c1
+",[C][C][S][C@H1][C][C][C@][Ring1][Ring2][Branch1][C][O-1][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2],1.7742,0.870593335,4.27954355602937
+107228,"CCc1nc2c(s1)[C@H](N(C)C(=O)c1cc(C)cc(OC)c1O)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][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][C][C][Ring2][Ring1][Branch1],3.87772,0.869670849919,3.28125664823313
+28118,"CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)c1ccccc1
+",[C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],4.4666,0.562111359219,2.06016394879801
+122235,"CC(C)c1cccc(N(C)S(=O)(=O)CC2CCC2)c1
+",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][=C][Ring1][S],3.3761,0.813473770181,2.31976025574171
+23591,"CC(C)[C@@H]([NH3+])C(=O)N1CCN(CCO)CC1
+",[C][C][Branch1][C][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],-1.6106,0.64703767472,3.29544009725159
+132913,"Cc1ccc(N[C@@H]2CCCN(C(=O)c3cccc(Cn4cccn4)c3)C2)cc1C
+",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O][C],4.26494,0.681403644232,2.63917458584718
+43269,"CC[C@](C)(NC(=O)c1c(C)oc(C)c1C)C(=O)[O-]
+",[C][C][C@][Branch1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O-1],0.85326,0.874398174252,3.44611649022231
+15428,"COc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][=C][Ring2][Ring1][Branch2],3.1221,0.860997755217,1.77586774310191
+196081,"O=C(Nc1nc(-c2ccco2)cs1)c1cccc(N2CCNC2=O)c1
+",[O][=C][Branch2][Ring1][C][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][#Branch2][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N],3.185,0.742188806429,2.33072541952754
+49241,"CCc1c(N)nnn1Cc1cnn(CC)c1
+",[C][C][C][=C][Branch1][C][N][N][=N][N][Ring1][=Branch1][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1],0.6874,0.836617337829,2.84630847534833
+14586,"CN(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1cccs1
+",[C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],2.5977,0.890256577197,2.15529035470537
+4484,"O=C(Nc1ccc(NC(=O)Nc2ccccc2F)cc1)Nc1ccccc1F
+",[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],5.2528,0.478860920886,1.68377076252704
+26568,"O=C(Cc1coc(-c2ccccc2)n1)Oc1ccccc1
+",[O][=C][Branch2][Ring1][Ring1][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4897,0.529573794112,1.91210515889371
+139851,"CC(C)[C@@H]([NH2+]C[C@H](C)CO)c1cccc(C(F)(F)F)c1
+",[C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][NH2+1][C][C@H1][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.5943,0.827753053512,4.00841634256496
+171195,"COc1ccc2c(c1)OC[C@H](Cc1ncccc1C(N)=O)C2
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@H1][Branch1][#C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring1][P],1.9829,0.941283314253,2.87105499953469
+31390,"CN(C)C(=O)C[NH+](C)CCc1ccc2c(c1)CCO2
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1],-0.2331,0.822632533865,3.83403822634518
+240240,"CC(C)[NH+](CC1CC[NH2+]CC1)[C@H](C)c1ccc(Br)cc1
+",[C][C][Branch1][C][C][NH1+1][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],1.7768,0.820715058167,5.12213368654174
+96251,"Cc1ccc(N)cc1NS(C)(=O)=O
+",[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O],0.94872,0.708211070678,1.89545106222602
+238241,"Cc1cc(C)c2nc(N3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)sc2c1
+",[C][C][=C][C][Branch1][C][C][=C][N][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][N],3.64674,0.629727144173,2.31360997646628
+223188,"C[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1c(Cl)nc2sccn12
+",[C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][Cl][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1],3.7573,0.848621071933,3.3814284346594
+174171,"Cc1coc(-c2cccc(NC(=O)C=C3CCSCC3)c2)n1
+",[C][C][=C][O][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][C][S][C][C][Ring1][=Branch1][=C][Ring1][S][=N][Ring2][Ring1][Branch1],4.04192,0.837193862443,2.89766278026368
+238464,"COC[C@H](O)CC[NH2+][C@H]1CCSc2ccc(Br)cc21
+",[C][O][C][C@H1][Branch1][C][O][C][C][NH2+1][C@H1][C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O],1.9468,0.831606656314,4.36647068082867
+50794,"CCc1ncc2c(n1)CN(C(=O)Cn1ccc(=O)c3ccccc31)C2
+",[C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Ring2],1.8963,0.738022152816,2.56888008233049
+210347,"CCNc1nc(C(=O)NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)cs1
+",[C][C][N][C][=N][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][S][Ring2][Ring1][=Branch1],2.3534,0.797503036917,2.75045238401908
+143332,"COCC[NH+]1C[C@H]2CC[C@@H]1CN(Cc1cc3c(cc1OC)CCC3)C2
+",[C][O][C][C][NH1+1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1],1.3094,0.851449847456,5.09854370962931
+63510,"CN(CCC1CC1)C(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1
+",[C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.0533,0.877594864394,3.33988461122424
+231083,"COc1cccc(C(=O)Nc2cccc(C)c2)c1
+",[C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][S],3.25592,0.880735843396,1.37416565223626
+211354,"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1
+",[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring2][Ring1][=N],1.6073,0.69987365969,5.02892776375674
+145456,"O=C(COc1ccccc1Cl)NNC(=S)NC(=O)c1cccc(Cl)c1
+",[O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.7079,0.542887795729,1.98041035705576
+83500,"COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc2ccccc2[nH]1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],3.3605,0.685940004273,2.35611487047628
+226301,"O=C(C[C@H]1C=CCC1)N[C@@H](CN1CCCC1=O)c1ccccc1
+",[O][=C][Branch1][=Branch2][C][C@H1][C][=C][C][C][Ring1][Branch1][N][C@@H1][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8226,0.815711690897,3.10843165953171
+119166,"CCn1cc(C[NH+]2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cn1
+",[C][C][N][C][=C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][N],2.5239,0.631481610524,3.23193836840253
+89837,"CCC[NH2+]C[C@@H]1CC[C@H](C[NH+](C)C2CCC(C)(C)CC2)O1
+",[C][C][C][NH2+1][C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring2][C][NH1+1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][O][Ring1][S],0.9909,0.684375970582,5.62350660712095
+121581,"COc1cc(C)ccc1NCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
+",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C],3.85676,0.674771691427,2.04337211568418
+154467,"COC[C@](C)(NC(=O)c1ccc([S@@](=O)C(C)C)cc1)c1ccccc1
+",[C][O][C][C@][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S@@][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4942,0.80478388491,3.26030273936708
+7699,"Cn1cc(/C=C/C(=O)c2cc(F)cc(F)c2)c(C(C)(C)C)n1
+",[C][N][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1],3.8919,0.615863597208,2.6485254432363
+196580,"Cc1nn([C@H]2CCOC3(CCOCC3)C2)c(C)c1Br
+",[C][C][=N][N][Branch2][Ring1][C][C@H1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][C][Branch1][C][C][=C][Ring1][P][Br],3.16314,0.78286723045,3.89161405972221
+83023,"CCOC(=O)/C(C#N)=C/N[C@](C)(C#N)C1CC1
+",[C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/N][C@][Branch1][C][C][Branch1][Ring1][C][#N][C][C][C][Ring1][Ring1],1.23886,0.443548210223,3.54119734506761
+165770,"O=C(Cc1ccc(F)c(F)c1)NCc1ccccn1
+",[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.2187,0.92003686884,1.82138484096041
+123310,"CO[C@@H]1CN[C@@H](O[C@@H]2C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)c2cc(Cl)ccc21
+",[C][O][C@@H1][C][N][C@@H1][Branch2][Ring1][#C][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][O],1.7738,0.789832469661,4.50868375907314
+170538,"O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(c2ccccc2)CC1
+",[O][=N+1][Branch1][C][O-1][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][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],1.9423,0.529197380763,2.13974702021583
+35690,"CCSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@@H](C)CC4
+",[C][C][S][C][=N][N][=C][C][C][=C][Branch2][Ring1][Ring1][S][C][=Ring1][Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][#C][Ring1][N][C][C@@H1][Branch1][C][C][C][C][Ring1][#C],4.4532,0.629868060379,3.24000927745963
+158554,"COCCCC(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O
+",[C][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O],1.9551,0.780505492445,3.20596790587605
+218954,"CC(C)CC1(CNc2cc[nH+]c(C(=O)[O-])c2)CCCC1
+",[C][C][Branch1][C][C][C][C][Branch2][Ring1][C][C][N][C][=C][C][=NH1+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][C][C][Ring1][S],1.8826,0.867828102013,4.05699134484199
+51386,"CS(=O)(=O)[C@@H]1CC[C@@H](OC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][C],3.5155,0.592848817697,3.25255586372167
+219552,"CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C
+",[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][#Branch1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C],2.9896,0.619083316856,4.81148526937245
+219222,"COc1nccc(N[C@H]2CC(=O)N(CC(C)(C)C)C2)c1C#N
+",[C][O][C][=N][C][=C][C][Branch2][Ring1][#Branch1][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=C][Ring2][Ring1][C][C][#N],2.02078,0.924821975396,3.25596258195227
+58597,"CN(Cc1ccc(N(C)C)cc1)C(=O)[C@@H]1CC[C@@H](C[NH3+])O1
+",[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@@H1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1],0.5005,0.876888845987,3.64776190946046
+171853,"CCNC(=O)[C@H]1C[NH2+]CCN1[C@@H]1CCO[C@]2(CCSC2)C1
+",[C][C][N][C][=Branch1][C][=O][C@H1][C][NH2+1][C][C][N][Ring1][=Branch1][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2],-0.5752,0.76226961073,5.4355674611852
+203001,"N#C[C@@H](NC(=O)N1CCCCC1)C1CCCCC1
+",[N][#C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],2.65438,0.814619777494,2.8113477868521
+133222,"CC[C@@H](C#N)NC(=O)[C@@H](C)Sc1ccc(OC)cc1
+",[C][C][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],2.59418,0.810290972165,2.90866269266299
+159479,"CCCCc1nc(Cl)c(CN2CC[C@@]3(CCCNC3=O)C2)[nH]1
+",[C][C][C][C][C][=N][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring1][C][N][C][C][C@@][Branch1][=Branch2][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][O][NH1][Ring2][Ring1][C],2.5078,0.873422732661,3.86766576276174
+181700,"CCc1ccccc1-n1cc([O-])c(C(=O)N2CC[S@](=O)C(C)(C)C2)n1
+",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][O-1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=N][Ring1][P],1.4914,0.83884653329,3.87978975860102
+53521,"COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC=CCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],3.715,0.769926591304,2.86238931738323
+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
+123484,"N#Cc1ccnc(N2CC[NH+](Cn3nnn(C[C@@H]4CCCO4)c3=S)CC2)c1
+",[N][#C][C][=C][C][=N][C][Branch2][Ring1][S][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][N][N][=N][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O][=S][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],-0.38263,0.725375328348,4.3111612625529
+61898,"COc1ccc(F)c(NCC(=O)NCC(=O)N2CCCC2)c1
+",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2],0.9848,0.833550677087,1.98029506934557
+67452,"CCOc1ccc(C(=O)N(C)C)cc1NC(=O)N[C@H]1C[C@H]1c1ccccc1
+",[C][C][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4647,0.803586929413,2.80013393395998
+183136,"O=C(CCc1nc2ccccc2o1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1
+",[O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C],2.0977,0.619697678848,2.19201249427665
+93182,"COC(=O)CNC(=O)[C@H]1COc2ccccc2O1
+",[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],0.1156,0.79254274803,2.48372392677553
+213213,"CS(=O)(=O)[C@@H]1CC[C@@H](OC(=O)COC2CCCC2)C1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C],1.4545,0.724046894178,3.37260957778077
+166999,"COc1cccc(-n2c(O)c(/C=N/CCC[NH+]3CCOCC3)c(=O)[nH]c2=S)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][Branch1][C][O][=C][Branch1][=C][/C][=N][/C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring1][=S][=C][Ring2][Ring1][#Branch2],0.33339,0.358801701929,3.8949140831242
+166299,"Cc1sc2nc(-c3ccco3)[nH]c(=O)c2c1C
+",[C][C][S][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][N][C][=Ring1][#C][C],2.86144,0.712482431011,2.42475312030209
+204554,"Cc1cc(NC(=O)N2CCC(OCC(C)C)CC2)c2ncccc2c1
+",[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][C][Ring1][O][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],4.21212,0.870037410055,2.34225838677253
+239808,"Cc1nc(-c2cccs2)cc([C@H]2C[NH+]3CC[C@@H]2C[C@@H]3C[NH2+]C2CCOCC2)n1
+",[C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch2][Ring1][#Branch1][C@H1][C][NH1+1][C][C][C@@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][O],1.01662,0.798896347285,6.09626865775737
+74297,"CCC(CC)[NH2+]Cc1cc(F)ccc1F
+",[C][C][C][Branch1][Ring1][C][C][NH2+1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],2.2168,0.775736928568,3.47442917884144
+228116,"Cn1c(C(=O)N2CCCC[C@@H]2C[NH+](C)C)cc2cc(C(F)(F)F)ccc21
+",[C][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][=Branch2],2.3363,0.886605146527,3.61456376298324
+162665,"O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
+",[O][=C][N][C@][Branch1][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][Ring1][P],3.6169,0.644597501376,3.55750502272327
+161509,"COc1c(C)cnc(CNC(=O)NCc2cccnc2OC(C)C)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][=C][N][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][C],2.88864,0.788444385142,2.46694872023289
+32356,"CCCc1nnc(NC(=O)[C@@H](C)NC(=O)/C=C/c2ccccc2)s1
+",[C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1],2.6472,0.753762230568,2.63085306947951
+247739,"CC[NH2+][C@H](C)CSC[C@@H](O)CO
+",[C][C][NH2+1][C@H1][Branch1][C][C][C][S][C][C@@H1][Branch1][C][O][C][O],-0.9554,0.513660998018,4.90672579871199
+177051,"C[C@@H](Cc1nc(-c2cnccn2)no1)c1ccccc1
+",[C][C@@H1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8728,0.720515950033,2.66185850125213
+1512,"O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(Oc2ccccc2)c1
+",[O][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],4.8342,0.576472069984,2.15821443902083
+58663,"CN(C)c1ncc(-c2ccccc2)c([C@H]2CCC[NH+]2C)n1
+",[C][N][Branch1][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][=N][Ring2][Ring1][C],1.5592,0.936403878773,4.13567458850555
+134756,"O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccco1
+",[O][=C][Branch2][Ring1][N][N][/N][=C][/C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1],4.0465,0.422990964389,2.10350161733579
+160284,"Cc1cccc(C)c1NC(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#C],3.96504,0.863452613794,2.22174799926006
+154803,"C[C@@H]1CCC2=C3C(=O)N=C(CN4CCC(C(N)=O)CC4)N=C3S[C@@H]2C1
+",[C][C@@H1][C][C][C][=C][C][=Branch1][C][=O][N][=C][Branch1][P][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][N][=C][Ring1][P][S][C@@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2],1.7529,0.836636314195,4.15247741551763
+118693,"Cc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2[C@@H](C)CCC[C@H]2C)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=C],5.10922,0.38299602007,2.9881194968506
+202682,"CC[C@@H](C)[C@H](Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C(N)=O
+",[C][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][N][=O],0.8055,0.751475732416,3.11530114521931
+219918,"Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)N[C@H](C)c3ccccc3)CC1)C[C@@H](C)O2
+",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][P][C][=Branch1][C][=O][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][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][O],4.29172,0.771105997821,3.04533086048696
+121423,"C/C(=N\N=C1/CCc2ccccc21)c1nnn(-c2nonc2N)c1C
+",[C][/C][=Branch1][S][=N][\N][=C][/C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][N][=N][N][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][C][=Ring1][O][C],1.70042,0.578405833929,3.03311085156126
+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
+49907,"CN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+]([C@@H]1CCSC1)CC2
+",[C][N][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C][C][C][NH1+1][Branch1][Branch2][C@@H1][C][C][S][C][Ring1][Branch1][C][C][Ring1][O],1.0461,0.812463339459,4.51875747745623
+228460,"O=C(/C=C/c1ccco1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)CC1
+",[O][=C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][N][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][F][C][Ring1][=N][C][C][Ring2][Ring1][Branch1],2.1558,0.725513368585,2.84174025213698
+123630,"CC[C@@H](C)N(CC(=O)Nc1ccon1)C(=O)CC(C)C
+",[C][C][C@@H1][Branch1][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][C],2.2863,0.833159985176,2.98404963554157
+34559,"C[C@@H](O)c1cc(F)ccc1OCc1c[nH+]cn1C
+",[C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][=C][NH1+1][=C][N][Ring1][Branch1][C],1.6106,0.904911657329,3.86331880460358
+44112,"COc1ccc(/C=N/c2[nH+]c3ccccc3n2CC[NH+]2CCCCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=N][/C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],2.2834,0.671619182971,4.13006192337648
+125305,"O=C(CN1CCc2nc(NC(=O)[C@@H]3CCCO3)sc2C1)NCc1ccccc1Cl
+",[O][=C][Branch2][Ring1][=N][C][N][C][C][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][S][C][=Ring1][=N][C][Ring1][P][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.5885,0.727817420256,2.89311304738564
+75893,"O=C(NCCc1c(F)cccc1F)N1CC[C@@H]([N+]2=CCCC2)C1
+",[O][=C][Branch1][S][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][C@@H1][Branch1][Branch2][N+1][=C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],2.1683,0.850196559147,3.62672606067641
+67982,"Cc1ccc(C(=O)N[C@H](C)c2noc(Cc3ccccc3)n2)cc1[N+](=O)[O-]
+",[C][C][=C][C][=C][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][Ring2][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],3.36802,0.518654100302,2.68177417445778
+66645,"C[C@@H]1CCC[C@H](OCC(=O)Nc2c(F)cccc2Br)C1
+",[C][C@@H1][C][C][C][C@H1][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][Ring2][Ring1][Ring1],4.122,0.858372089302,2.94756555467361
+231558,"CCOC(=O)C1=C(C)Nc2nc(COC)nn2[C@@H]1c1ccc2c(c1)OCCO2
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][Branch1][Ring2][C][O][C][=N][N][Ring1][Branch2][C@@H1][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.0477,0.783782653664,3.32675100019741
+19740,"O=C(CCn1ncc2ncccc2c1=O)Nc1cccc(F)c1
+",[O][=C][Branch2][Ring1][C][C][C][N][N][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.9594,0.803119474487,2.06326494779901
+9797,"CC(C)S(=O)(=O)Cc1cccc(NC(=O)N2[C@@H](C)C[C@H]3CCCC[C@@H]32)c1
+",[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],4.1947,0.820280392581,3.43408563130238
+180139,"COc1ccc(-c2nc(NC(=O)C3CCN(c4cnccn4)CC3)sc2C)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][S][C][=Ring2][Ring1][Ring2][C][C][=C][Ring2][Ring1][O],3.77222,0.670425077182,2.28534404240035
+179937,"C[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccoc1
+",[C][C@@H1][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][C][=C][O][C][=Ring1][Branch1],4.34318,0.871113047327,2.98891984533178
+82008,"CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCCCC2)s1
+",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][=Branch1],4.1934,0.614136823416,2.60784245590527
+59907,"CC(=O)N1CCN(C(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(C)cc3)c2C)CC1
+",[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][C][C][Ring2][Ring1][#Branch2],3.00024,0.591366957093,2.40249395998276
+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
+115310,"Cc1ncc([C@@H](C)[NH2+]CCCCC(F)(F)F)s1
+",[C][C][=N][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][NH2+1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][S],2.80852,0.783982711299,4.29378035510105
+60376,"COC(=O)C(C)(C)CNc1ccccc1SC(F)F
+",[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][F],3.6124,0.624772150504,2.53443536886388
+205983,"CC[C@@](C)([NH3+])C(=O)N[C@@H](C)c1ccccc1Br
+",[C][C][C@@][Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],2.0369,0.882287838082,3.56753293452932
+118097,"CN(Cc1ccc(C#N)cc1)C(=O)c1cnn2cc(Br)cnc12
+",[C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][=N][N][C][=C][Branch1][C][Br][C][=N][C][=Ring1][#Branch2][Ring1][#Branch1],2.63568,0.708181711658,2.4507456901336
+152916,"NC(=O)c1csc(N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)n1
+",[N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][O][N][C][C][C][C@H1][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][S][=N][Ring2][Ring1][Branch1],1.4984,0.790138550424,3.00608180251119
+243399,"Clc1ccc(Br)c(C[NH2+]C2CCC3(CC2)OCCO3)c1
+",[Cl][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring1][C][NH2+1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],2.8516,0.891733413389,4.03231143925509
+173436,"CNS(=O)(=O)c1cc(C(=O)N(C)[C@H](C)c2ccccn2)c(C)o1
+",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][C],1.72432,0.903614065037,3.10946542453835
+59972,"CC(C)N(CCCC(=O)[O-])C(=O)N[C@@H]1CCCC1(C)C
+",[C][C][Branch1][C][C][N][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C],1.5152,0.81054581237,3.63999012901036
+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
+130305,"CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccs2)NC(=O)N1
+",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1],3.7772,0.722132569248,2.69333349478077
+69289,"CCOC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2ncccn2)CC1
+",[C][C][O][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][P],-0.3384,0.753213573853,3.95601526185301
+48700,"N#Cc1c[nH]c2ccc(Cl)cc12
+",[N][#C][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1],2.69298,0.655974800434,2.17990762475625
+75251,"Nc1ccc(Cl)cc1S[C@H]1CC(=O)N(C2CC2)C1=O
+",[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=O],2.3042,0.687666903254,3.04849964757997
+14150,"COc1ccc([C@H]2CCCN2C(=O)Nc2ccc3c(c2)CCO3)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][N][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][O][C],4.0077,0.854455466418,2.57542903275738
+180377,"C[C@@](O)(CNC(=O)N[C@@H]1CCC[C@H](C2CC2)C1)c1cccs1
+",[C][C@@][Branch1][C][O][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1],3.2236,0.767184090419,3.58802825833068
+234709,"CC(C)[C@H](C)Nc1ccc(C(=O)N2CCC[NH+](C3CCCCC3)CC2)cn1
+",[C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][Branch1],2.6015,0.831796167743,4.17813501182948
+54104,"CCOC(=O)c1c(NC(=O)CSc2nc(C)ccc2C#N)sc2c1CCC2
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][#N][S][C][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Branch1],3.7194,0.569235621854,2.45212879584612
+168450,"COc1ccc2c(c1)[C@H]([NH2+]Cc1cccc(C)c1)CC2
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=C][NH2+1][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C],2.75452,0.901336615968,3.39403239416225
+16512,"CCc1ccc(-n2nc3cc(C)c(NC(=O)C(F)(F)F)cc3n2)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][S][N][N][=C][C][=C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring1][=C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1],3.79212,0.759688516086,2.34621645356795
+188785,"CCC[C@H](C)NC(=O)[C@H](C)Nc1ccc(N2CCCC2)c(F)c1
+",[C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N],3.5311,0.788486927321,2.7956290583549
+76061,"O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)C[C@@H]1CSCC[NH2+]1
+",[O][=C][Branch1][C][O-1][C@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][C][S][C][C][NH2+1][Ring1][=Branch1],-3.233,0.580894791758,5.29741756783063
+149,"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CC[C@H]([NH+]2CCCC2)C1
+",[C][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][=O][N][C][C][C@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],0.12132,0.473266997774,3.99442837303007
+67289,"O=[N+]([O-])c1ccc(CC[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2],0.3565,0.654245805851,4.29529660420231
+171193,"CCOCc1c(O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(OC)cc3)c12
+",[C][C][O][C][C][=C][Branch1][C][O][C][=C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=Ring1][P],4.09782,0.510803076066,2.57621025869443
+159847,"COc1ccc2c(c1)[C@H]([NH2+]C[C@H]1CCCC[C@@H]1C)CCC2
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][N][NH2+1][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][C][Ring1][S],3.4623,0.882418067102,4.03513046844995
+41379,"Cc1cccc([C@@H]2CCCN(S(=O)(=O)c3cccnc3)C2)n1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][Branch1],2.35332,0.872380914173,2.69871873579842
+174770,"Cc1ccc(C)c(-n2ccnc2S(=O)(=O)[C@@H](C)C(=O)NCC(C)C)c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=C][N][C][=C][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2],2.42354,0.854513727158,3.03440069056328
+116998,"CC(=O)c1ccc(N2/C(=N/C(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][N][/C][=Branch1][=N][=N][/C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],0.0207,0.641279147319,3.75565996525444
+133092,"CN1C(=O)C[C@@H](C(=O)[O-])C12CC[NH+](CCSc1ccccc1)CC2
+",[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][C][C][NH1+1][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],-0.5756,0.753529207537,4.97968080103236
+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
+16399,"C[C@H]1CCN(C(=O)c2ccccc2OCC[NH+](C)C)C[C@@H]1O
+",[C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][NH1+1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Ring2][O],0.0528,0.830740097574,3.77097977292722
+221034,"CCN1CCO[C@@H]([C@H]([NH3+])Cc2ccsc2)C1
+",[C][C][N][C][C][O][C@@H1][Branch1][=N][C@H1][Branch1][C][NH3+1][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C],0.6218,0.85488918319,4.01862037987656
+247409,"OCCCC12CC3CC(CC(C3)C1)C2
+",[O][C][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.9753,0.724825044374,3.66979402509173
+101265,"O=C(ON1C(=O)CCC1=O)c1ccc(C(F)(F)F)cc1
+",[O][=C][Branch1][=N][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],1.9262,0.78414760247,2.22511579539144
+185075,"Cc1ncccc1/N=C1/N[C@H](C)CS1
+",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][/N][=C][/N][C@H1][Branch1][C][C][C][S][Ring1][=Branch1],2.10242,0.769049448525,3.94660404122688
+32728,"Cc1nccn1Cc1ccc(NC(=O)[C@H](C)S(C)(=O)=O)cc1
+",[C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C],1.61142,0.91488272558,2.62420873579842
+159152,"Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N[C@](C)(C#N)C(C)C)n2n1
+",[C][C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C][N][Ring2][Ring1][#Branch1][N][=Ring2][Ring1][N],4.15972,0.596454107629,3.07238645397905
+229908,"CN(CCc1cccs1)C(=O)N[C@H](CC(N)=O)C(=O)[O-]
+",[C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],-1.0741,0.700825568077,3.25966758425951
+219417,"C[C@@H]1CN(C(=O)Cn2c(=O)oc3ccccc32)c2ccccc2S1
+",[C][C@@H1][C][N][Branch2][Ring1][=Branch1][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][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1],3.1219,0.709742358134,2.86130778126389
+175410,"O=[N+]([O-])c1cccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@@H]21
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@@H1][C][C][=C][C@@H1][Ring1][S][Ring1][Branch1],5.0747,0.456477451937,3.41685990082654
+24018,"CCC1(CC)[C@@H]([O-])C[C@@H]1Oc1cccnc1C
+",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][C][O-1][C][C@@H1][Ring1][#Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C],2.07642,0.804309702532,3.97128684614961
+224327,"CC(C)CC(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
+",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2],2.68,0.838653367451,2.82307564952758
+238819,"Cc1cc(C)n(Cc2nnc(C)n2C2CC2)n1
+",[C][C][C][=C][Branch1][C][C][N][Branch1][P][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][=Ring1][S],1.78306,0.814527524614,2.48194743290439
+145255,"O=C(Nc1ccnn1C1CCCC1)c1ccc2c(=O)n3c(nc2c1)CCC3
+",[O][=C][Branch1][S][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][Branch2],2.9066,0.769148949163,2.46785838637551
+2306,"CCC(=O)N1N/C(=C2\C(=O)N(Cc3ccccc3)C(=O)N=C2[O-])C[C@H]1c1ccc2c(c1)OCO2
+",[C][C][C][=Branch1][C][=O][N][N][/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][C][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.7786,0.693566653153,3.60791905628448
+115145,"COc1ccccc1-c1nc(CSC[C@H](C)CO)cs1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][C][S][C][C@H1][Branch1][C][C][C][O][=C][S][Ring1][N],3.6803,0.823900553609,2.73419619424602
+36168,"C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
+",[C][C@@H1][Branch2][Ring1][N][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C@@H1][Branch1][C][C][C][Ring1][O][N][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],3.1546,0.593650895627,3.66606125565622
+75556,"CN(Cc1ccccc1)Cn1nc(Br)nc1Br
+",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][Br],2.8926,0.83436461647,2.54807331260979
+79713,"C[S@](=O)c1nncn1CCCOc1ccc(C#N)cc1
+",[C][S@][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],1.35628,0.758388838778,3.09796137643225
+243798,"S=C(NCCc1ccccc1)N/N=C/c1cccc(Br)c1
+",[S][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/N][=C][/C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.4898,0.474945625473,1.97246984994037
+111722,"COc1ccc(OC[C@H](C)NS(C)(=O)=O)cc1
+",[C][O][C][=C][C][=C][Branch1][S][O][C][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C],1.0117,0.839440915313,2.33463085677329
+161315,"COC(=O)[C@@]1(F)CCN(C(=O)Cc2cccc(OC)c2)C1
+",[C][O][C][=Branch1][C][=O][C@@][Branch1][C][F][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],1.3513,0.795493354935,2.84812043140458
+92966,"Cc1cc(C)n(-c2ccc(C(=O)N3CCN(CC(N)=O)CC3)cn2)n1
+",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2],0.12724,0.873931451208,2.23090112628653
+149516,"O=c1nc(C(Cl)(Cl)Cl)nc2ccccn12
+",[O][=C][N][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][N][=C][C][=C][C][=C][N][Ring1][=C][Ring1][=Branch1],1.9162,0.687116176828,2.86061567039866
+244004,"O=C(CCCc1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1
+",[O][=C][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N],3.4021,0.77873481523,1.89380149961184
+79127,"CN(C)C(=O)c1ccc(CNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)cc1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][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][=C][Ring2][Ring1][Branch1],-1.0024,0.687227384115,3.35754599483589
+213091,"COCc1ccccc1[C@H](O)Cc1nc(C(C)(C)C)cs1
+",[C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2],3.8631,0.882578215148,2.93071273909689
+75647,"C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CCN(c2ccc(Br)cc2)C1
+",[C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N],2.569,0.906262209678,3.33418130073242
+63271,"C[C@@](O)(CNC(=O)c1cn(-c2ccccc2)nn1)CN1CCOCC1
+",[C][C@@][Branch1][C][O][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][N][C][C][O][C][C][Ring1][=Branch1],0.0803,0.791266504432,2.89132161478831
+229964,"Cc1ccc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)cc1F
+",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C][F],1.11452,0.916454633335,4.41554501415323
+20150,"Nc1c(NNC(=O)c2ccc(Cl)cc2Cl)ncnc1NC1CCCCC1
+",[N][C][=C][Branch2][Ring1][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=C][N][=C][Ring2][Ring1][C][N][C][C][C][C][C][C][Ring1][=Branch1],3.8671,0.554851859691,2.35288936472354
+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
+154201,"Cc1ccc(OC(=O)Cc2ccc(F)cc2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P],3.28222,0.601109052485,1.54640909115029
+80871,"CCc1nn(C)c2c1[nH]c(=S)n2[C@H](C)c1ccccc1F
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.74319,0.726947049985,3.34870425103322
+36367,"C[C@@H]1CNc2cc(F)c(Cl)cc2[NH2+]C1
+",[C][C@@H1][C][N][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][NH2+1][C][Ring1][=N],1.7356,0.639359243213,4.48336945542807
+62075,"CSC(=N/N=C(\Nc1ccccc1)c1ccc(N(C)C)cc1)SC
+",[C][S][C][=Branch2][Ring1][=C][=N][/N][=C][Branch1][#Branch2][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][C],4.6083,0.470422725476,2.74951176326604
+173238,"O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3nc[nH]n3)o2)c(Cl)c1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][/C][=N][/C][N][=C][NH1][N][=Ring1][Branch1][O][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1],3.3769,0.441576369747,3.08992335718676
+137359,"CC[NH2+]C[C@@H](Cc1cccc(C)c1)c1ccccc1F
+",[C][C][NH2+1][C][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.04372,0.822742050674,3.2965127934363
+84242,"Cc1csc([C@@H](C#N)C(=O)C2(c3ccc(Br)cc3)CCC2)n1
+",[C][C][=C][S][C][Branch2][Ring1][=N][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][=N][Ring2][Ring1][Branch1],4.5122,0.755528851119,3.20813891234319
+183081,"C[C@H]1CCCN(C(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)C1
+",[C][C@H1][C][C][C][N][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][Ring1][P],3.8361,0.73277530781,3.61326291398448
+237956,"O[C@H]1CCCCC[C@@H]1c1ccccc1
+",[O][C@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0952,0.666178159237,2.42480532487246
+78073,"CC1(C)CCSC[C@H]1[NH2+]C[C@H]1Cc2ccccc21
+",[C][C][Branch1][C][C][C][C][S][C][C@H1][Ring1][#Branch1][NH2+1][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2],2.4214,0.884872210662,4.40967710412447
+25720,"Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=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][=N],3.50792,0.748970525944,2.4584044540849
+115709,"CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@@H]2[O-])C1
+",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@][Branch1][#Branch1][C][C][C@@H1][Ring1][Ring2][O-1][C][Ring1][=Branch2],1.1363,0.62999569811,4.28278401702443
+65084,"COc1cccc(CNC(=O)c2oc3ccc4c(c3c2C)C(=O)CC(C)(C)O4)c1OC
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][N][=C][Ring2][Ring1][O][O][C],4.43222,0.625135160407,2.65261246925535
+32606,"COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cccc(Cl)c1
+",[C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.8383,0.865989396074,2.79509956326698
+117421,"CCO/C([O-])=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1
+",[C][C][O][/C][Branch1][C][O-1][=C][\C][Branch1][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][C][Ring1][N][C@H1][Ring1][P][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],2.2195,0.435158802692,4.18382687840815
+234459,"Cc1cc(NC(=O)N(C)[C@H](C)c2ccccc2F)n(Cc2ccccc2)n1
+",[C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch2],4.60382,0.685453174064,2.69805980198815
+111450,"O=C(c1cc(=O)[nH]c([O-])n1)N1CCN([C@@H]2CCc3ccccc3C2)CC1
+",[O][=C][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][O-1][=N][Ring1][Branch2][N][C][C][N][Branch1][#C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring1][S],0.1588,0.851581558163,3.26731717576764
+91369,"COC[C@H](NC(=O)N1CCC([C@@H](C)O)CC1)c1ccc(F)c(F)c1
+",[C][O][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.4547,0.863617167957,3.13727342241305
+58272,"CCCCC(=O)N1CCn2c1nc1ccccc12
+",[C][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.5731,0.828703216733,2.22720625439428
+13748,"C#CC[C@@H](OC(=O)CCn1c(=O)oc2ccccc21)C1CC1
+",[C][#C][C][C@@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][Ring1][Ring1],2.3297,0.607253987111,3.16777382264706
+189211,"O=C([O-])CCc1cncc([C@@H]2CN(c3ccccc3)CCO2)n1
+",[O][=C][Branch1][C][O-1][C][C][C][=C][N][=C][C][Branch2][Ring1][Ring1][C@@H1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][N][=N][Ring2][Ring1][C],0.737,0.823794676469,3.35513675893338
+200003,"CC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1C
+",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][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][Ring2][C],3.4753,0.836125583193,2.4016162944898
+240186,"CCn1nccc1C(=O)Nc1sc2c(c1C(=O)OC)CCC2
+",[C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][#Branch2],2.4921,0.877902201804,2.37254767480462
+135894,"CC(=O)NCc1ccc(C(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)s1
+",[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][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][S][Ring2][Ring1][Ring2],3.6789,0.855932538402,3.30367489655771
+146092,"O[C@@H]1CCOc2c(Cl)cccc21
+",[O][C@@H1][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O],2.1559,0.672044099566,2.81134191739507
+237609,"COc1ccc(C[NH+]2CCC[C@@H](Cc3noc(C)n3)C2)cc1SC
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][C][C@@H1][Branch1][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][S][C],2.14612,0.813737147724,4.42499601286607
+124446,"CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)NCc1cccnc1
+",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],3.5833,0.797792956003,2.14456227296594
+207725,"CS[C@H](C)c1cccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
+",[C][S][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=N][N][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][Branch2],5.6633,0.605008410446,2.86358411985553
+56347,"CCC[C@@H]1CN(C(=O)[C@@H]2CCC[NH+]2Cc2ccccc2)CCO1
+",[C][C][C][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring2],1.2614,0.897456652641,4.31360906062197
+34901,"CN(C)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P],4.3117,0.878013038691,1.70607243874808
+72447,"O=C([O-])c1ccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1O
+",[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O],1.5139,0.416267275205,2.75666060072514
+158135,"CCC([NH3+])(CC)C(=O)N[C@@H](C)c1cc(C)ccc1C
+",[C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],2.28134,0.842643522731,3.39890309136695
+89176,"CCc1ccc([C@H](CO)NC(=O)c2ccc(Br)nc2)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],2.8699,0.810084211033,2.53546533541932
+240428,"CCc1ccccc1N1C(=O)/C(=C(\C)c2ccc([N+](=O)[O-])cc2)SC1=S
+",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][Branch1][C][\C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][C][Ring1][P][=S],4.9531,0.309150205577,2.48034487407904
+200371,"O=C(Nc1cnc(-c2ccccc2)s1)N1CC[C@@H]2OCCC[C@@H]2C1
+",[O][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][N][C][C][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2],3.8429,0.87280040961,3.26107848495614
+160265,"O=C(Cc1ccsc1)N1CCC[C@@H](O)C1
+",[O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1],1.2739,0.83276957572,2.65242581405244
+54777,"Cc1ccc(CNC(=O)COC(=O)c2cccc(F)c2)cc1C
+",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][C],2.91574,0.855829925913,1.74094674412768
+46827,"CC(C)(C(=O)NC[C@](C)(O)c1ccc(F)cc1)c1cccc(Cl)c1
+",[C][C][Branch1][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][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.7806,0.836869960343,2.75941398141825
+116974,"CC[C@H](O)[C@@H](C)c1ccc(-c2ccccc2)cc1
+",[C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],4.228,0.813701218893,2.44337607732321
+223958,"CNC(=S)N(CCC1=c2cc(Cl)ccc2=[NH+][C@H]1C)Cc1cccs1
+",[C][N][C][=Branch1][C][=S][N][Branch2][Ring1][Ring2][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=NH1+1][C@H1][Ring1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1],1.0511,0.772420323981,4.07616347671933
+7957,"COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc(Oc2ccccc2)c1
+",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][N][=N][N][Ring1][Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],2.9273,0.706398562754,2.98414086707691
+130230,"COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@]12C
+",[C][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@H1][C@H1][C][C][C@H1][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],5.5797,0.455886846026,4.5250699541822
+102405,"CN(Cc1cnn(C)c1)C(=O)c1cnc(Cc2ccccc2)s1
+",[C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N],2.7396,0.72052143185,2.37950690584097
+23366,"C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2ccc(-c3ncc[nH]3)cc2)o1
+",[C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][O][O][Ring2][Ring1][Branch1],4.445,0.648668813,3.21007105040387
+154127,"CCOC[C@H]1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)C1
+",[C][C][O][C][C@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][Branch1],3.2076,0.74372263569,2.67881199940369
+179310,"O=C([O-])c1cc(-c2cccc(Cl)c2)oc1C(F)(F)F
+",[O][=C][Branch1][C][O-1][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F],2.9823,0.845289929115,2.77890686207655
+117061,"CCc1nc2n(n1)CCC[C@@H]2[NH2+]Cc1ccc(-c2ccc(Cl)cc2)o1
+",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][NH2+1][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N],3.3524,0.747073838104,3.77956020804437
+94437,"O=C(C[C@H]1COCCN1Cc1ccc(-c2ccccn2)cc1)N1CC=CC1
+",[O][=C][Branch2][Ring1][=N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][=C][C][Ring1][Branch1],2.7379,0.762655203112,3.01553826352661
+240212,"CCN(CC1CC[NH2+]CC1)C(=O)c1c[nH]c(=O)[nH]1
+",[C][C][N][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1],-0.8615,0.682938006323,3.91729687395572
+103864,"C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1
+",[C][=C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],3.2316,0.433458071859,3.06521801047681
+137845,"CCc1cccnc1NC(=O)c1cnc2ccc(F)cc2c1
+",[C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][Ring1][O],3.5836,0.783318154959,2.15335192861533
+71102,"CCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1N
+",[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N],2.3412,0.859738604106,2.26412567274965
+28866,"CC(=O)[C@H](C)SCC(=O)N1CCC[NH+](Cc2ccc(C)cc2)CC1
+",[C][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C],1.32292,0.851692697361,4.13318324393481
+191815,"CCC(CC)N(C)C(=O)N[C@@H](C)CC(=O)NC(C)C
+",[C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C],2.1196,0.747662566081,2.91483019340777
+245405,"CC1(C)CNC(=O)c2nc(CCn3nnc4ccccc43)[nH]c2C1
+",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][S][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][C][=Ring1][S][C][Ring2][Ring1][#Branch1],1.7092,0.773492000651,2.91225621536126
+193180,"CC[C@@H]1OCCC[C@H]1C[NH2+]C(C)(C)C
+",[C][C][C@@H1][O][C][C][C][C@H1][Ring1][=Branch1][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C],1.5535,0.741521924098,4.45128005578981
+87607,"O=C(Cn1c(-c2ncccn2)noc1=O)Nc1ccnn1Cc1ccccc1Cl
+",[O][=C][Branch2][Ring1][Ring2][C][N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][C][Ring1][O][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1.8302,0.516811916757,2.61640228415859
+210646,"CN(Cc1cn(C)nc1-c1cccc(Cl)c1)C[C@@H]1CCC[NH+]1C
+",[C][N][Branch2][Ring1][#Branch1][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C],1.8494,0.90919554621,4.17403973513005
+78586,"C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)N1CCCCC1
+",[C][C@H1][Branch2][Ring1][=C][S][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][O][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],4.5272,0.704882732983,2.66238187545151
+6050,"CCCCCNC(=O)Nc1ccnc(C(=O)N(C)C)c1
+",[C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O],2.0951,0.785672790993,2.04120222895787
+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
+213183,"C[C@@H](C(=O)NCc1ccccc1F)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2
+",[C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C@@][Branch1][#Branch1][C][C][C][Ring1][#Branch1][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C],2.3947,0.703381093333,3.79321260273499
+12267,"Cc1ccc([C@H]([NH2+]Cc2nc(-c3ccco3)no2)c2ccccc2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch2][Ring1][Ring1][NH2+1][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],3.49102,0.567237141763,3.37518470823517
+232374,"CCOc1ccc(-c2nc(C(=O)N3CCNC(=O)[C@@H]3CC)cs2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=C][S][Ring1][S][C][=C][Ring2][Ring1][=Branch1],2.5594,0.88870606697,2.75914715650012
+123049,"Cc1cc(Br)cnc1SCC1(CC(=O)[O-])CC1
+",[C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][S][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch1],2.16482,0.784137667498,3.35245621394758
+17586,"O=C(CN1CC[NH+](C[C@@H](O)C2CC2)CC1)N1CCc2ccccc21
+",[O][=C][Branch2][Ring1][=Branch1][C][N][C][C][NH1+1][Branch1][O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][C][Ring1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],-0.4529,0.798194891906,3.87091313243446
+154647,"CC(C)Oc1ccccc1NC(=O)Cc1csc(-c2ccoc2)n1
+",[C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2],4.3715,0.69170326977,2.29540404144821
+229621,"Cc1nc2c(s1)[C@@H]([NH+](C)C[C@H](O)Cn1cc([N+](=O)[O-])cn1)CCC2
+",[C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C@@H1][Branch2][Ring1][=Branch2][NH1+1][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][C][C][C][Ring2][Ring1][Branch1],0.50942,0.594640205167,4.76262103538097
+201045,"Cc1csc(CNC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)n1
+",[C][C][=C][S][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][=N][Ring2][Ring1][=Branch1],2.21312,0.933226377492,2.71495682990718
+73959,"O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCCC2)Nc1ccc(Cl)c(Cl)c1
+",[O][=C][Branch2][Ring1][=C][C][S][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],4.3387,0.483523754311,2.95662951868438
+27957,"Cc1cccc(OCC(=O)Nc2ccc3sc(NC(=O)C(C)C)nc3c2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][Ring1][O][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2],4.21672,0.641307867605,2.054150253336
+18228,"O=C(NNc1cccc(Cl)c1)[C@H]1CCC[C@H](C(F)(F)F)C1
+",[O][=C][Branch1][=C][N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],4.1518,0.789675006678,3.06211973439414
+181192,"CCOc1ccc(/C=N/NC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC
+",[C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][/C][=N][/N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][N][O][C],3.7014,0.409728816995,3.34134442041939
+52620,"C[NH+](C)CCN1C[C@@H](C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)CC1=O
+",[C][NH1+1][Branch1][C][C][C][C][N][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O],-1.2558,0.624552991147,3.85010699599858
+88546,"Cc1ccc(C[C@@H](C)N(C)C(=O)CC2CCC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][C],3.57462,0.771914941043,2.4828363339705
+47813,"CC(C)C[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CC[NH+](C2CCCC2)CC1
+",[C][C][Branch1][C][C][C][C@@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][N][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O],1.0824,0.780853014175,4.4475039795706
+35045,"Cc1cccc(N2N=C(C(=O)N3CCN(Cc4cccs4)CC3)CCC2=O)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring2][=O][=C][Ring2][Ring1][O],2.88372,0.792220787816,2.41334942500454
+45032,"COc1ccc(C(=O)N(C)Cc2nc3c(s2)CCCC3)c(OC)c1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1],3.3113,0.818656122505,2.3075852926778
+4014,"CCC[C@@](C)(CO)NC(=O)Nc1ccc(N2CCc3sccc3C2)cc1
+",[C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring1][#C],3.9834,0.692407376714,3.00319867264913
+202566,"N#CCOc1cccc(CC(=O)N[C@@H](C(N)=O)c2ccccc2)c1
+",[N][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],1.47428,0.812558401868,2.5195014857691
+182151,"CCC[NH2+][C@@]1(CO)CCC[C@H](Sc2nnc(C)n2C)C1
+",[C][C][C][NH2+1][C@@][Branch1][Ring1][C][O][C][C][C][C@H1][Branch1][=N][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][Ring1][S],0.86272,0.830245326228,4.70920923599229
+24839,"COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1O
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C@@H1][NH2+1][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring1][Branch2][=C][Ring2][Ring1][Branch1][O],-2.2415,0.639021447284,4.65971170422451
+239240,"C[C@@H](CNC(=O)c1ccccc1)Nc1ccccc1
+",[C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.917,0.853627109265,2.04291676968863
+165819,"Cn1cc[nH+]c1-c1cccc(NC(=O)c2cn(-c3ccccc3)nn2)c1
+",[C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][=C][Ring2][Ring1][Ring2],2.3392,0.617184834264,3.02384872023289
+206259,"CCOc1ccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=Ring1][=C][C][C][=C][Ring2][Ring1][#Branch2],2.85086,0.635791734498,2.48454697280328
+118425,"CC(C)Oc1cccc([C@@H]([NH3+])c2ccc(F)c(Cl)c2)c1
+",[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][S],3.5976,0.89588354454,3.06118669847863
+122818,"COc1ccc([N+](=O)[O-])cc1OC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1
+",[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][N][C][=C][C][=C][Ring1][Branch1],3.9381,0.195076061064,2.50640597632967
+228007,"Cc1ccc(CC(=O)N2CCC[C@@H]2C[NH+]2CCCCC2)cc1O
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O],1.30292,0.889173016709,3.89005892780928
+74758,"CCOCc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cc1
+",[C][C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],3.5978,0.807471210941,1.92587133561751
+167808,"COc1cc(CC(=O)Nc2ccc(C)cn2)ccc1C
+",[C][O][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][P][C],2.88824,0.921574185152,1.84289738879803
+242128,"CCC1(CC)CC[NH+]([C@@H]2CC[C@@](C#N)(NC)C2)C1
+",[C][C][C][Branch1][Ring1][C][C][C][C][NH1+1][Branch1][S][C@@H1][C][C][C@@][Branch1][Ring1][C][#N][Branch1][Ring1][N][C][C][Ring1][=Branch2][C][Ring1][S],1.11568,0.794899254219,5.47316956783063
+177122,"CCOC[C@H]1CCCN(C(=O)c2cccc(-c3ccccc3OCC)c2)C1
+",[C][C][O][C][C@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring1][#C][C][Ring2][Ring1][#Branch1],4.641,0.683763949152,2.4830361333491
+55633,"Cc1ccccc1-c1noc(-c2ccccc2C(=O)NC[C@@H]2CCCO2)n1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][Ring2],3.62082,0.729830833676,2.5812771340232
+63248,"C[C@H]1OCC[C@H]1C(=O)N(C)CCCOc1ccc(F)cc1
+",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.478,0.756238008286,3.04439325864896
+164037,"CCc1[nH+]cnc(N2CCCC[C@H]2C(=O)[O-])c1C
+",[C][C][C][=NH1+1][C][=N][C][Branch1][=C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#C][C],-0.12468,0.771656701873,4.57324157383435
+157732,"CN(CC(=O)[O-])C(=O)c1ccccn1
+",[C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],-1.0965,0.64264805432,2.61833321727109
+224980,"COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1
+",[C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C@@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8441,0.654236498997,2.74114130601258
+28714,"Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(c2cnccn2)CC1
+",[C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],2.30064,0.700124855037,2.23083147628659
+96443,"Nc1c(Cl)cc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl
+",[N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Cl],3.5566,0.808366824635,2.02048299461731
+33298,"COCCOc1ccc([C@H]([NH3+])C(=O)[O-])cc1OC
+",[C][O][C][C][O][C][=C][C][=C][Branch1][#Branch2][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=C][Ring1][O][O][C],-1.2467,0.648286555019,3.38746826143247
+121254,"CC(C)c1nn(C)c2sc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)cc12
+",[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1],2.5347,0.710686856509,3.39781556014973
+136065,"COc1ccc(Nc2ncnc3c2c(C)c(C)n3CCC[NH+](C)C)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2],2.33494,0.684584588947,3.07934666543837
+13291,"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)[C@H](C)OC)C1
+",[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][Ring1][N],1.4591,0.733651782771,3.31238298852097
+28804,"O=C(C1CC1)N1CCC[C@H](C(=O)N2CCC[C@H](C(F)(F)F)C2)C1
+",[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][Ring2][Ring1][C],2.4359,0.779055731254,3.02635601577249
+180355,"Cc1ccc([C@H](C)[NH2+]CC2CC[NH+](C)CC2)cc1F
+",[C][C][=C][C][=C][Branch2][Ring1][C][C@H1][Branch1][C][C][NH2+1][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][F],0.68322,0.813967828745,4.94342342228132
+113706,"CCC[NH+]1CCN([C@@H](CC)CC(N)=S)CC1
+",[C][C][C][NH1+1][C][C][N][Branch1][N][C@@H1][Branch1][Ring1][C][C][C][C][Branch1][C][N][=S][C][C][Ring1][=N],0.0517,0.666067078106,4.8429424553586
+222955,"N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCN(c2ccccc2)CC1
+",[N][#C][C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][O][C][=Ring2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],3.32438,0.562588014575,2.3621828723212
+244413,"Cc1c(NC(=O)c2cc[n+]([O-])cc2)cccc1N1CCOC1=O
+",[C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][S][N][C][C][O][C][Ring1][Branch1][=O],1.83732,0.696442820722,2.53666427001525
+141416,"Cc1ccc(/N=N/c2ccc(NC(=O)CCC(=O)[O-])cc2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][/N][=N][/C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1],2.87902,0.824570726532,2.47329148895016
+221258,"CC(C)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
+",[C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring1][Branch2][C][=C][Ring1][#C],2.358,0.613277237729,2.22044496445345
+183233,"Cc1c(NCc2nccn2C(F)F)cccc1N1CCOC1=O
+",[C][C][=C][Branch1][#C][N][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=C][C][=C][Ring1][S][N][C][C][O][C][Ring1][Branch1][=O],3.15532,0.905750731216,2.7251530274117
+183171,"Cc1n[nH]c(C(=O)Nc2cc(C(=O)[O-])[nH]n2)n1
+",[C][C][=N][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][N][=Ring1][Branch2][=N][Ring1][S],-1.54798,0.623166061427,3.50857787480291
+29283,"CCc1nc(CS(=O)(=O)CC(=O)N(c2ccccc2)C(C)C)no1
+",[C][C][C][=N][C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=N][O][Ring2][Ring1][=Branch1],1.9884,0.76109903487,2.59883210468932
+107425,"Cc1nc(N(C)Cc2cccc(OC(F)F)c2)c2cnn(C)c2n1
+",[C][C][=N][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],2.90952,0.712413464252,2.54642384876614
+187234,"Cc1nc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cs1
+",[C][C][=N][C][Branch2][Ring2][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][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][=C][S][Ring2][Ring1][#Branch2],3.49212,0.706728454495,3.01832585298832
+122572,"Cn1c(-c2ccccc2)cnc1SCCCN1C(=O)NC(C)(C)C1=O
+",[C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][O][S][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O],2.8997,0.485726005799,2.48214947793488
+214691,"N#Cc1ccc(F)c(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c1
+",[N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][C][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][Ring2][Ring1][#Branch1],3.80568,0.827685584952,2.76738549782308
+151271,"CNC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2
+",[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][S][C][=C][Ring1][S][C][C][C][C][C][Ring1][#Branch1],4.9357,0.690721592812,2.16027585156126
+36876,"Cc1csc(SCc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)n1
+",[C][C][=C][S][C][Branch2][Ring1][#C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],4.72482,0.616318582381,2.20814446922075
+242983,"C[C@H](OC(=O)C1CCN(C(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
+",[C][C@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.4966,0.710971585368,2.34181655206701
+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
+148128,"O=C1c2ccccc2C(=O)N1CSc1nnc2[nH]c3ccccc3n12
+",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][S][C][=N][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2],2.5564,0.452975939983,2.56681561973829
+46350,"Cc1c(C(=O)O[C@H](c2ccccc2)c2ccncc2)cnn1C(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][=N][N][Ring2][Ring1][Branch1][C][Branch1][C][C][C],4.11382,0.633478017296,2.79519396040044
+50083,"O=C(CCn1cnnn1)N[C@H]1CN(C(=O)C2CCC2)C[C@@H]1C1CC1
+",[O][=C][Branch1][#Branch2][C][C][N][C][=N][N][=N][Ring1][Branch1][N][C@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C@@H1][Ring1][O][C][C][C][Ring1][Ring1],0.2165,0.823945029728,3.44113621550231
+239029,"O=C(NCc1ccccc1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1ccccc1F
+",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.7767,0.452042787677,2.92033826244681
+156112,"Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC[C@@H](C(=O)NC2CC2)C1
+",[C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][NH1+1][C][C][C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N],2.37692,0.844853668569,3.9892011228177
+150284,"O=C(CCc1cccc(Cl)c1)Nc1ccc(F)cc1
+",[O][=C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.0504,0.864670735917,1.49168740506298
+192586,"CC(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1
+",[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P],1.9035,0.849575628863,1.79539271846836
+167245,"CCc1ccc(O[C@H](C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2[O-])cc1
+",[C][C][C][=C][C][=C][Branch2][Ring2][Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][P][O-1][C][=C][Ring2][Ring1][=N],2.7579,0.545142742026,3.22074237380619
+204221,"C=C(C)C[NH+](CC)Cc1cc([N+](=O)[O-])cc2c1OCOC2
+",[C][=C][Branch1][C][C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][O][C][Ring1][=Branch1],1.4422,0.494486839518,4.31661008657699
+72628,"COc1cccc(CN2C(=O)c3cc(-c4cccs4)nn3C[C@@]2(C)C(=O)NC2CCCCC2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][C@@][Ring1][#C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S],4.4838,0.542014000737,3.11867019159983
+70159,"C[C@@H]([NH3+])c1cc(Br)ccc1OC[C@H]1COc2ccccc21
+",[C][C@@H1][Branch1][C][NH3+1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.307,0.904484704769,3.53617535773632
+19804,"N#CCN(CC#N)c1ncnc(Nc2cccc3ncccc23)c1N
+",[N][#C][C][N][Branch1][Ring2][C][C][#N][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P][N],2.20416,0.683342263834,2.73536277463818
+14301,"C[NH2+]Cc1ccc(-c2cc(C)ccc2F)s1
+",[C][NH2+1][C][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][S][Ring1][=N],2.55582,0.841492018348,3.12863155227141
+158667,"COc1ccc(C[NH+]2CCC[C@H](C(=O)NCC(F)(F)F)C2)cc1O
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O],0.8742,0.75230309701,4.16636363220326
+155801,"CS[C@H]1CC[C@@H](NC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)C1
+",[C][S][C@H1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O][C][Ring2][Ring1][Ring1],2.0019,0.901465234766,4.67335417589005
+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
+68163,"C[C@H]1CC(C(=O)N2CCC[C@H](c3nc4c(s3)CCCC4)C2)C[C@@H](C)O1
+",[C][C@H1][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][S][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][#C][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch2],3.9315,0.773444291265,3.80401547294959
+243514,"CCNC(=O)c1cccc(NC(=O)CN2CCOC[C@H]2CC(C)C)c1
+",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2],2.1217,0.795598048814,2.68429936204106
+16943,"O=C(COc1ccccc1)N1CCC[C@H](C(F)(F)F)C1
+",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],2.8663,0.848760553204,2.39443370147563
+203314,"O=C([O-])c1cccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
+",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][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][Ring2][Ring1][Ring1],0.726,0.458433704362,2.49628643410983
+245159,"CC(C)N1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccc(N(C)C)cc1
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],2.9032,0.879028139091,2.84523334044969
+85887,"CC[C@@H]([NH3+])[C@H](c1ccccc1F)N(C)CC(C)(C)O
+",[C][C][C@@H1][Branch1][C][NH3+1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O],1.59,0.831090568898,3.92290975775174
+121750,"CC[C@H]1C(=O)N[C@H](C2CC2)C(=O)N1C1C(C)(C)C1(C)C
+",[C][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C],1.9366,0.862339187944,3.73665291731097
+73776,"Cc1cnc(N(C)C[C@@H]2CC[NH2+]C2)nc1Cl
+",[C][C][=C][N][=C][Branch1][=N][N][Branch1][C][C][C][C@@H1][C][C][NH2+1][C][Ring1][Branch1][N][=C][Ring1][=C][Cl],0.45792,0.798748596215,4.50834693088307
+7520,"C[C@H](Cc1cccs1)NC(=O)c1ccc([N+](=O)[O-])c(O)c1
+",[C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][#Branch2],2.7229,0.652716020238,2.64203714227991
+84455,"Fc1ccccc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12
+",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/N][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.0912,0.444567163338,2.41483230691048
+119377,"CCC[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)c1c(F)cccc1Cl)C2
+",[C][C][C][NH1+1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][P],2.0084,0.90773229875,5.15103386660258
+233774,"c1cncc(-c2n[nH]cc2CNc2ccccc2Cn2cncn2)c1
+",[C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],2.7236,0.56461162926,2.74672692848434
+179565,"C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O
+",[C][C@@][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O],0.9658,0.834744152077,2.59953541566713
+75604,"Cc1ccc(-n2c(SCc3nc(CC(C)C)no3)nnc2N2CCCC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][Branch2][Ring1][C][S][C][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=N][N][=C][Ring1][S][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][O],4.04972,0.5356835076,2.47207763013275
+49192,"C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4s3)cc2)C1
+",[C][C@@H1][C][C][C][N][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=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][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N],3.9891,0.576901676487,2.66940370999239
+44302,"Cc1ccc(NC(=O)CN2CCc3nc(NC(=O)c4ccccn4)sc3C2)cc1Cl
+",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][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][C][=C][Ring2][Ring1][N][Cl],3.74902,0.610963752684,2.33537063381154
+109036,"COCCN1C[C@H](C(=O)NCc2cscn2)CC1=O
+",[C][O][C][C][N][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][=C][=O],0.2542,0.831930167959,2.87929816829003
+212439,"Cc1c(Cc2nc(C(C)(C)C)cs2)cccc1C(=O)[O-]
+",[C][C][=C][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][Ring1][S][C][=Branch1][C][=O][O-1],2.70332,0.868345849611,2.87477220564785
+20660,"CC[NH+]1CC[C@@H]([NH2+]CCCC(=O)N2Cc3ccccc3C2)[C@H](C)C1
+",[C][C][NH1+1][C][C][C@@H1][Branch2][Ring1][=Branch1][NH2+1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1],0.1856,0.736074267217,4.98724362810298
+172526,"Cc1ccc(N2C(=O)N(Cc3cc4c(cc3Br)OCO4)C(=O)[C@@H]2C)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][=Branch2],3.84352,0.690140550269,2.85661306617859
+217703,"C[C@]1(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)Cc2ccccc2C(=O)O1
+",[C][C@][Branch2][Ring2][Ring2][C][=Branch1][C][=O][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][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][S],4.661,0.529934297258,2.96844846414356
+182258,"COc1ccc(C)cc1[C@@H](C)NC(=O)N(C)Cc1cccs1
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1],3.96772,0.87484760356,2.54277220364205
+137089,"CCN[C@H]1CC[NH+](Cc2cccc(F)c2)C1
+",[C][C][N][C@H1][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N],0.5924,0.778078675099,4.39630432636485
+231251,"CO[C@H]1CCC[C@H]1[NH2+][C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
+",[C][O][C@H1][C][C][C][C@H1][Ring1][Branch1][NH2+1][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][C][NH2+1][Ring1][Branch1],0.0118,0.749998194408,5.95281817325751
+147687,"C[C@@H]1OCC[C@H]1C(=O)Nc1cccc(C#CCCO)n1
+",[C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][#C][C][C][O][=N][Ring1][O],1.179,0.821993128562,3.60243753269558
+93063,"CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc21
+",[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][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1],3.03722,0.809073300174,2.3288648391769
+212359,"COc1ccc(-c2cc(/C([O-])=C(\C#N)C(=O)NC(C)C)sc2C)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][=C][Branch2][Ring1][Ring2][/C][Branch1][C][O-1][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][C][=Ring1][S][C][C][=C][Ring2][Ring1][#Branch1],2.8517,0.503909684637,2.90579919997755
+200921,"CS(=O)(=O)[C@H]1CCC[C@H](n2c(=O)[nH]c3ccccc3c2=O)C1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][Ring2][Ring1][C],1.2181,0.910884341427,3.15704812097262
+178925,"CCc1[nH]c(CN2CCN(c3cc(C(N)=O)ccn3)CC2)c(C)[nH+]1
+",[C][C][C][NH1][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=N][Ring1][=Branch2][C][C][Ring1][#C][=C][Branch1][C][C][NH1+1][=Ring2][Ring1][=Branch1],0.51572,0.852784037354,3.29260271349228
+170246,"COc1cc(NS(=O)(=O)c2cc(Cl)ccc2C)ccc1NC(C)=O
+",[C][O][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][C][N][C][Branch1][C][C][=O],3.41622,0.829233552474,1.91471020043972
+45996,"C[C@H]([NH2+]CCS(=O)(=O)N1CCOCC1)C1CCCC1
+",[C][C@H1][Branch2][Ring1][Ring1][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],-0.2095,0.760795392871,3.75344688623875
+129238,"Cc1nc2cc(NC(=O)Cn3c(C(F)(F)F)nc4ccccc43)ccc2o1
+",[C][C][=N][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][C][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][#Branch2],4.14342,0.562415473239,2.32094195374085
+127216,"CCOc1ncc(C2(O)[C@H]3CCC[C@@H]2CN(C(=O)c2cnccn2)C3)c(OCC)n1
+",[C][C][O][C][=N][C][=C][Branch2][Ring1][#C][C][Branch1][C][O][C@H1][C][C][C][C@@H1][Ring1][#Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][S][C][Branch1][Ring2][O][C][C][=N][Ring2][Ring1][O],1.8239,0.76878071868,4.61352158987748
+51722,"Cc1ccn(CCC(=O)N2CCCC[C@H]2c2cc[nH]n2)n1
+",[C][C][C][=C][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1][N][=Ring2][Ring1][Ring2],2.05852,0.939851850419,3.37450936474371
+167763,"COc1ccc(F)cc1NC(=O)N[C@@H](C)c1cccc(-n2cccn2)c1
+",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O],3.9027,0.705980627539,2.54858827763874
+204932,"O=C(NCCn1cc[nH+]c1)c1ccc(Br)cc1
+",[O][=C][Branch1][O][N][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],1.4947,0.9214676437,3.14597584400696
+38366,"CON(C)Cc1coc(-c2ccc([N+](=O)[O-])cc2)n1
+",[C][O][N][Branch1][C][C][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],2.243,0.608893375872,2.58299146892365
+122193,"CC(C)c1ocnc1CS(=O)(=O)c1ccccc1C#N
+",[C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],2.64358,0.860859198235,2.86409677441242
+73585,"Cc1c([C@@H](C)[NH2+][C@H]2CC(=O)N(C3CC3)C2)oc2ccccc12
+",[C][C][=C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][NH2+1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],2.12892,0.943506828695,4.02772400267949
+46596,"CC(=O)N1CCc2c(NCCOC(C)C)nc(C)[nH+]c2C1
+",[C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][#Branch2][N][C][C][O][C][Branch1][C][C][C][N][=C][Branch1][C][C][NH1+1][=C][Ring1][=C][C][Ring2][Ring1][C],0.94562,0.832673831769,3.5853054241457
+183053,"C=C1c2ccccc2NC(=O)N1C[C@H](c1c(F)cccc1Cl)[NH+](C)C
+",[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring1][O][C][C@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][NH1+1][Branch1][C][C][C],3.1831,0.850372059842,3.76415631378496
+240783,"CCc1ccc([C@H](C)NC(=O)N(C)Cc2ccc(Cl)nc2)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][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][Branch1],4.2,0.801478410358,2.51438467081627
+209008,"CNC(=O)c1ncccc1[C@H](O)c1ccc(C)cc1
+",[C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.83132,0.886304191516,2.58197494622907
+187247,"CC(C)(C)c1ccc(-c2csc(NC(=O)c3ccc(-n4ccnc4)nc3)n2)cc1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],4.9406,0.501429851302,2.33669476396793
+120971,"Cc1cc(CC(=O)N(Cc2ccc(C)o2)c2ccc(F)cc2)no1
+",[C][C][=C][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][#Branch1],3.79944,0.692929540517,2.35596538317554
+162066,"C[C@H](NC(=O)N1CC[C@H](c2ccccc2)C1)c1nc(C(C)(C)C)no1
+",[C][C@H1][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][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2],3.6272,0.900572672284,3.09395736908519
+204411,"C[C@H](NC(=O)[C@@H](C)N1CCN(CC(N)=O)CC1)c1ccc(F)cc1
+",[C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.4943,0.808704300048,2.69767901681864
+73022,"C=CCN(Cc1cccc(C#N)c1)C(=O)CS[C@H]1CCS(=O)(=O)C1
+",[C][=C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][S][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.99318,0.695167353073,3.18422542714818
+232805,"Cc1csc(N(CC(F)(F)F)C(=O)C2C[C@H](C)O[C@H](C)C2)n1
+",[C][C][=C][S][C][Branch2][Ring1][#C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Branch1],3.55042,0.827443583924,3.84903015091596
+84075,"O=C1Nc2c(Cl)ccc(Cl)c2C12OCCCO2
+",[O][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][O][O][C][C][C][O][Ring1][=Branch1],2.5352,0.78906481159,3.36070234506761
+156880,"O=C(Cn1cncn1)N1CC[C@]2(CCCN(CC3CCC3)C2=O)C1
+",[O][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][C@][Branch2][Ring1][C][C][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Ring1][O][=O][C][Ring1][S],0.9193,0.834709360549,3.59452322676519
+223235,"CC1=C(C(=O)Nc2cccc(F)c2)C2(CCN(S(C)(=O)=O)CC2)OC1=O
+",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch2][=O],1.4317,0.806859950921,3.02404675323242
+129774,"C[C@H]1COC[C@H](C)N1C(=O)c1cc(F)c(F)cc1Cl
+",[C][C@H1][C][O][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl],2.8676,0.73849488324,3.1848620835436
+35493,"CCOc1ccc(CCC2CCN(C(=O)c3cccnc3-n3cncn3)CC2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O],3.546,0.586821058109,2.3347170397312
+113211,"CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCC2
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Branch1],3.683,0.758513820317,2.01142127028558
+170964,"CCn1cncc1Cn1ccc(-c2cccc(-c3cnccc3C)c2)n1
+",[C][C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][C],4.18522,0.524498061246,2.56175519796568
+139503,"C/C(=N\Nc1nc(SCC(=O)Nc2ccccn2)n[nH]1)c1cccs1
+",[C][/C][=Branch2][Ring1][O][=N][\N][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][Ring1][S][C][=C][C][=C][S][Ring1][Branch1],2.8281,0.331560064155,2.63775344903228
+219037,"CCC(=O)Nc1cccc(C(=O)N[C@H](C)COC)c1
+",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][O][C][=C][Ring1][=C],1.7998,0.82875254004,2.20499195527228
+85790,"COc1cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)ccc1N1CCCC1=O
+",[C][O][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring2][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1][=O],2.9892,0.526436515285,2.72748898913947
+102099,"CC(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
+",[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][=Branch2],3.8964,0.509222107055,2.13796542095481
+198216,"CC[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)NC1C(C)(C)C1(C)C
+",[C][C][C@@H1][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C],1.034,0.856379484869,4.31412169559151
+179950,"CCSC[C@@H]([NH3+])c1ccc(Cl)c(OC)c1
+",[C][C][S][C][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],2.3847,0.866775004966,3.48893825351314
+61558,"O=C(NCc1cccs1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1
+",[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][=Ring1][P],2.9627,0.698292142679,3.08879225269071
+11460,"C#CCNCC(=O)Nc1nnc(C2CC2)o1
+",[C][#C][C][N][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2],0.1083,0.557946486238,2.82466232150218
+158819,"Cc1cnc(Sc2nnc([C@@H]3CCC[NH2+]C3)n2C)c([N+](=O)[O-])c1
+",[C][C][=C][N][=C][Branch2][Ring1][Ring2][S][C][=N][N][=C][Branch1][=Branch2][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1],1.01872,0.669920642659,4.11389136460325
+8415,"Cc1nc2ccccc2n(CCCNC(=O)[C@H]2CCOc3ccccc32)c1=O
+",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][#Branch2][=O],2.77752,0.690094454339,2.73759608566749
+184837,"COC(=O)c1cn(Cc2cccs2)cc(C(=O)OC)c1=O
+",[C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][S][=O],1.5313,0.808371403736,2.35358261247461
+226121,"NC(=O)C1CCN(c2ccc(C(=O)Nc3cc(F)cc(F)c3)cc2[N+](=O)[O-])CC1
+",[N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][#Branch2],2.827,0.582772599265,2.21485088305969
+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
+1753,"CCC(=O)NCc1ccc(-c2noc([C@H]3CCCO3)n2)s1
+",[C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2][S][Ring1][#C],2.6758,0.914917333341,3.02957897382316
+68196,"CCC[C@@H](C)NC(=O)[C@H](C)[NH+]1CCCN(C(=O)c2cccc(Cl)c2)CC1
+",[C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][S],1.7641,0.795603153033,4.07607793899469
+177424,"CC[C@](C)(COc1ncccc1Cl)[NH2+]Cc1ccnc(Cl)c1
+",[C][C][C@][Branch1][C][C][Branch1][N][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][NH2+1][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.0945,0.777829907677,3.89474603108378
+222907,"O=C(NCc1ccc(CN2CCOCC2)cc1)N1CCc2cc(F)ccc2C1
+",[O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O],2.9258,0.875294358682,2.12731467411857
+192327,"CCO[C@@H]1C[C@@H](NC(=O)C(=O)Nc2cccnc2Cl)C1(C)C
+",[C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][Ring1][P][Branch1][C][C][C],1.9933,0.65850554785,3.31160970987552
+51334,"Cn1cc(CCC(=O)N2CCC(O)(C(F)(F)F)CC2)c2ccccc21
+",[C][N][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],3.0267,0.910881298362,2.58313618600942
+56695,"[NH3+][C@@H]1C=C[C@@H](c2nc(-c3cc(F)cc(Br)c3)no2)C1
+",[NH3+1][C@@H1][C][=C][C@@H1][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][=N][O][Ring1][=N][C][Ring2][Ring1][C],2.2922,0.863246590413,4.16032452698251
+164659,"CCCCSc1snc(O)c1C#N
+",[C][C][C][C][S][C][S][N][=C][Branch1][C][O][C][=Ring1][=Branch1][C][#N],2.61258,0.616184303805,3.16653205770113
+51034,"C[C@@H]([NH2+]CC(=O)N(C)Cc1ccccc1F)C(C)(C)C
+",[C][C@@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][Branch1][C][C][C],1.7821,0.883761905804,3.50080754555608
+138954,"O=C(CCCCl)Nc1nc2c(Cl)cc(Cl)cc2s1
+",[O][=C][Branch1][Branch1][C][C][C][Cl][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][Ring1][O],4.5606,0.801124745962,2.26573296445345
+182102,"COc1ccc(/C=C/C(=O)NNC(=O)CNC(=O)C2CCCCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][O][/C][=C][/C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],1.5523,0.53520523052,2.07546670360088
+89728,"CC[C@@H]1[NH2+]CC[C@H]1c1c[nH+]cn1C(C)C
+",[C][C][C@@H1][NH2+1][C][C][C@H1][Ring1][Branch1][C][=C][NH1+1][=C][N][Ring1][Branch1][C][Branch1][C][C][C],0.7124,0.77425711178,6.03537133962455
+210788,"C1=C[C@@H]2c3cccc(OCc4ccccc4)c3N[C@H](c3cccnc3)[C@H]2C1
+",[C][=C][C@@H1][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][Branch2][C][Ring2][Ring1][O],5.4871,0.611257244286,3.26834065068528
+145048,"CCN(CC)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)C(C)(C)C)C1
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2],4.4243,0.663817617878,3.07639943999582
+219566,"C[C@H]1CCC[C@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H]1C
+",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][=O][C@@H1][Ring2][Ring1][Ring2][C],0.187,0.87843403995,3.43812870326951
+113992,"O=S(=O)(Cc1cc(Cl)ccc1F)N(Cc1ccccn1)c1ccncc1
+",[O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],3.8057,0.621123845483,2.45025215058632
+182862,"N#C[C@H]1CN(C(=O)CC[NH2+]C2CC2)CCO1
+",[N][#C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][NH2+1][C][C][C][Ring1][Ring1][C][C][O][Ring1][=C],-1.14672,0.690536872604,4.52361462319077
+148312,"CCC(CC)([C@H](O)c1cnccn1)[NH+](C)C
+",[C][C][C][Branch1][Ring1][C][C][Branch1][=N][C@H1][Branch1][C][O][C][=C][N][=C][C][=N][Ring1][=Branch1][NH1+1][Branch1][C][C][C],0.2133,0.770330669409,4.42132882712637
+21519,"[NH3+][C@H]1CCc2[nH]c3ccc(O)cc3c2C1
+",[NH3+1][C@H1][C][C][C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C],0.9727,0.595164518128,3.6715703578807
+13406,"CCC1(CC)[C@@H](NC(=O)[C@@H]2CCOC2)[C@@H](C)[C@@H]1OC
+",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][C@@H1][Branch1][C][C][C@@H1][Ring1][#C][O][C],1.9788,0.834362175913,4.27008137556374
+118392,"C[C@H](c1ccncc1)N1CCC([NH2+]Cc2cn(C)nc2-c2cccs2)CC1
+",[C][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Ring2][NH2+1][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Ring1],2.8326,0.708267187566,3.84195016226079
+174471,"O=C1NCCN(Cc2cccc3c2OCCCO3)[C@@H]1c1ccccc1
+",[O][=C][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1][C@@H1][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.521,0.932923348186,2.85679463973633
+169466,"CCOc1ccc(Oc2cc(CNC(=O)[C@H]3CCO[C@@H]3C)ccn2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1],3.3138,0.809520019564,3.08355553446012
+161991,"Cc1nc(C)n(CC[C@@H]2CCC[C@]2(N)C#N)n1
+",[C][C][N][=C][Branch1][C][C][N][Branch1][#C][C][C][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][N][C][#N][N][=Ring1][S],1.30622,0.862662238483,4.11035820457842
+47830,"C[C@H](Nc1nc2ccc(Cl)cn2n1)c1nncn1C
+",[C][C@H1][Branch2][Ring1][C][N][C][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][=N][N][=C][N][Ring1][Branch1][C],1.6843,0.794880888853,3.26846739905926
+115632,"O=C(NCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
+",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch1][P][=C][\C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6821,0.348375480289,2.02314630465232
+28972,"c1ccc(-c2ncc(C[NH2+]C[C@H]3CN4CCCC[C@@H]4CO3)s2)nc1
+",[C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][=C][Branch2][Ring1][C][C][NH2+1][C][C@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2][S][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2],1.5218,0.901180052933,4.14566800283263
+78320,"CC(C)(C)c1ccc(S(=O)(=O)n2c(C[NH+]3CCOCC3)nc3ccccc32)cc1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch2],1.9859,0.71287018558,3.32342364572385
+195854,"CN1CCN(C(=O)c2ccc(Cl)cc2N)CC1
+",[C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Ring1][S],1.3098,0.776786760983,1.87261060802714
+223873,"C[C@@H](CS(=O)(=O)[N-]c1ccc2c(c1)C(=O)CCC2)c1ccccc1
+",[C][C@@H1][Branch2][Ring1][=N][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],4.3443,0.777419432289,3.57832705137997
+178518,"O=C(Cc1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(C(=O)[O-])c1
+",[O][=C][Branch1][S][C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],-1.3921,0.672716088299,2.6548104639335
+106498,"O=C(CCc1ccco1)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O
+",[O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O],2.7543,0.922712318515,3.27517410022801
+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
+67547,"COc1ncccc1CNC(=O)Nc1ccc(-n2cncn2)c(F)c1
+",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][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],2.1317,0.743461018039,2.29391662079203
+60,"CC[C@@H](NC(=O)[C@H](C)n1cccn1)c1ccc(C)c(F)c1
+",[C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2],3.15912,0.905928017632,3.00637941609175
+153311,"CCC(=O)N[C@@H]1CCC[NH+](Cc2cc(C)c(OC(F)F)c(C)c2)C1
+",[C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][N][C][Ring2][Ring1][Ring1],1.97834,0.835312146253,4.30408880702843
+219878,"Cc1ccccc1C[C@H]([NH3+])[C@H]1CCO[C@@H]1C
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][NH3+1][C@H1][C][C][O][C@@H1][Ring1][Branch1][C],1.57302,0.832051985211,4.03059769411013
+118958,"CN(C)C(=O)C[C@H](NC(=O)Nc1ccncc1)c1ccccc1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4227,0.890149946966,2.48158106874526
+12928,"COc1ccc2c(c1)[C@H](O)[C@H](C)[C@@H]2C
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Ring1][Branch2][C],2.4818,0.739688249091,3.29523085708551
+187920,"Cc1nnc2n1CCC[C@H]2NC(=O)c1ccc(C#N)cn1
+",[C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2],1.1181,0.901384061052,3.07981822981307
+166498,"CN(C[C@H]1CCC[NH+](Cc2ccc(CO)o2)C1)C(=O)OC(C)(C)C
+",[C][N][Branch2][Ring1][Branch2][C][C@H1][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],1.4337,0.860376377586,4.40401188395151
+197941,"CCOC(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1
+",[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][C][Ring1][=Branch1][C][=C][Ring1][=C],3.2242,0.927623519818,2.38318343464873
+139742,"O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccccc1O
+",[O][=C][Branch1][S][N][/N][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][O],3.4629,0.659007483288,1.99675041077605
+167210,"COc1ccc(C[NH+]2CCC[C@H]([C@@H](C)O)C2)c(Cl)c1
+",[C][O][C][=C][C][=C][Branch1][P][C][NH1+1][C][C][C][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring1][P],1.5243,0.887460208366,4.46312881540678
+171789,"Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2)n1C1CCCCC1
+",[C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][C][C][C][C][Ring1][=Branch1],4.21102,0.792689319351,2.48411447022711
+143748,"O=C(c1cnccn1)N1CCc2nc(N3CCCC3)nc(Oc3ccc(F)cc3)c2C1
+",[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1],2.9967,0.634892393311,2.55165366133697
+189429,"C[C@@H]1CCC[C@@](C(=O)Cc2cc(Cl)ccc2Cl)([NH+](C)C)C1
+",[C][C@@H1][C][C][C][C@@][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][Ring2],3.1984,0.886640028712,4.10652406218976
+128480,"C[C@H](NC(=O)Cn1cc(-c2ccccc2)nn1)c1ccc(Cl)s1
+",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.5374,0.750279065259,2.68891347326382
+717,"CC[C@H](NC(=O)c1ccc(C#N)cn1)C(=O)N1CCOCC1
+",[C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],0.32048,0.883770840513,2.74051278046344
+219040,"CC(=O)N1CC[NH+](Cc2c(F)cccc2Cl)CC1
+",[C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C],0.7261,0.857152564435,3.60933604137653
+130921,"CN(C)c1nc(-c2ccccc2)c(CN2CCOC3(CCOCC3)C2)s1
+",[C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][C][N][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][S][Ring2][Ring1][#Branch1],3.2575,0.808982221435,3.22089187212391
+120882,"COc1ccc(C2(C(=O)N3C[C@H]4CC=CC[C@H]4C3)CC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2],3.1514,0.791111097636,3.24877256701838
+142981,"Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\O)c1O
+",[C][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][/C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=N][\O][=C][Ring2][Ring1][Branch1][O],3.37542,0.38561240711,2.58557740610993
+35212,"C[C@H]1CN(c2ncccc2S(N)(=O)=O)C[C@H](c2ccccc2)O1
+",[C][C@H1][C][N][Branch1][P][C][=N][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1],1.6954,0.931135602265,3.07826577063301
+120759,"Cc1ccccc1C[C@@H](C)NC(=O)CSc1nncn1-c1ccccc1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.41522,0.637901940173,2.56500702192148
+207157,"CCn1c(SCc2ccccc2C#N)nnc1N1CCOCC1
+",[C][C][N][C][Branch1][=N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][N][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1],2.29858,0.785571414229,2.35999488204387
+43231,"CC(C)Cc1ncc(CN2CCC[C@@H](c3nnc4n3CCC4)C2)s1
+",[C][C][Branch1][C][C][C][C][=N][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C][C@@H1][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring1][=C][S][Ring2][Ring1][Ring2],3.2589,0.820737982793,3.20680268809619
+17093,"CCC[NH2+][C@H]1COC[C@H]1C(=O)NCc1sccc1CC
+",[C][C][C][NH2+1][C@H1][C][O][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][C],0.9151,0.797820284751,4.49379947601542
+122319,"COCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC[C@H](C)CC2)c1
+",[C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2][=C][Ring1][P],2.18192,0.783550307831,2.50867136395219
+230126,"CCCc1sc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1CC
+",[C][C][C][C][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][=C][C][=Ring2][Ring1][Ring2][C][C],3.1625,0.777828548444,3.17374112028281
+192598,"CC[C@@H]1CCCC[NH+]1CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
+",[C][C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Ring1][N][=O],2.3943,0.857766774842,4.29665467834967
+216314,"Cc1nc(N(C)C)c2c([nH+]1)CN(C(=O)c1cc3sccc3[nH]1)CC2
+",[C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=Branch1][Ring2][=NH1+1][Ring1][=Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][C][Ring1][P],2.01142,0.778516274138,3.67572579041536
+70928,"C[C@@H](Nc1ncccc1C#N)C(C)(C)C
+",[C][C@@H1][Branch1][N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][C][Branch1][C][C][C],2.79978,0.798577520537,2.90356888203097
+153769,"COc1ccccc1N1C[C@@H](C(=O)N2CCCCCC2)CC1=O
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=O],2.4507,0.860118187816,2.37252256417291
+171740,"C[C@@H](C1CC1)N(C(=O)NC[C@H](c1cccs1)[NH+]1CCCC1)C1CC1
+",[C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1],2.4404,0.779958273069,4.6015273919729
+238285,"CCOC(=O)C1(C)CCN(C(=O)c2ccc3nc(C)ccc3c2)CC1
+",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],3.34862,0.789187371924,2.28795123617664
+167361,"Cc1csc([C@H]2CN(Cc3c(C)nn(Cc4ccccc4)c3C)CCO2)n1
+",[C][C][=C][S][C][Branch2][Ring2][Ring2][C@H1][C][N][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][O][Ring2][Ring1][Branch1][=N][Ring2][Ring1][#Branch2],3.88666,0.649632280916,2.91472725760945
+244550,"CC(C)(CNC(=O)NCC#Cc1ccc(C(F)(F)F)cc1)c1ccncc1
+",[C][C][Branch1][C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1],3.7289,0.777619149987,2.61496165414571
+172691,"COC(=O)c1ccccc1NC(=O)[C@@]1(C)CCCO1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1],1.9808,0.851342195515,2.66680484463256
+23428,"O=[N+]([O-])c1ccc(NCCSc2ncc(C(F)(F)F)cc2Cl)nc1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][S][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][N][=C][Ring2][Ring1][Branch1],4.2612,0.33566345672,2.59877965713687
+138435,"O=C(CCn1cccn1)Nc1ccc(Br)c2ccccc12
+",[O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],3.8276,0.757691963169,2.04512583985209
+143458,"C[NH+](C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1cccs1
+",[C][NH1+1][Branch1][C][C][C@@H1][Branch2][Ring1][P][C][N][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][C][=C][C][=C][S][Ring1][Branch1],0.5237,0.668520944402,3.48352525739785
+132614,"CC(=O)N(C)C1CCN(c2cc[nH+]c3cc(F)ccc23)CC1
+",[C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][C][C][=C][C][=NH1+1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P],2.2401,0.855102454252,3.33218886587162
+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
+118548,"c1cnc2c(c1)CC[C@H]2C[C@H]1CCC[NH2+]C1
+",[C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=Branch1][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1],1.4749,0.806429562357,4.51628752034479
+58722,"C[C@@H]([NH2+][C@@H]1CCCNC1=O)c1ccoc1
+",[C][C@@H1][Branch1][O][NH2+1][C@@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][C][=C][O][C][=Ring1][Branch1],0.1826,0.764786255057,4.63114823714563
+156690,"C=CCS(=O)(=O)/N=C([O-])/C=C/c1ccc(-c2ccc(F)cc2)s1
+",[C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][O-1][/C][=C][/C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N],2.842,0.453652874944,3.2673705422046
+112491,"CCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc12
+",[C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][N][Ring2][Ring1][Ring2],3.4078,0.404143862186,2.6119384173339
+100510,"N#Cc1csc(CNc2cccc3[nH]ncc23)c1
+",[N][#C][C][=C][S][C][Branch1][S][C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring1][S],3.10818,0.744802795941,2.55376462773357
+237612,"O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NC1CC1
+",[O][=C][Branch2][Ring1][#Branch2][C][C][C][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][N][C][C][C][Ring1][Ring1],2.3917,0.816613323905,2.09686075199481
+117778,"O=C(c1ccccc1)N(CCS(=O)(=O)N1CC[NH2+]CC1)C1CCCCC1
+",[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],0.6703,0.80235667193,3.11719072023289
+221516,"CC(C)[C@@H]1NC(=O)N(CC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)C1=O
+",[C][C][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][N][Branch2][Ring1][#C][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][Ring2][Ring1][=Branch1][=O],2.2839,0.738967530836,4.54597315584845
+55195,"CC[NH+]1CCN(CCNC(=O)CCc2cc3cc(C)ccc3[nH]c2=O)CC1
+",[C][C][NH1+1][C][C][N][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][C][C][Ring2][Ring1][=Branch2],0.10572,0.66420320266,3.28729619160825
+39549,"CNC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc(=O)[nH]c1=O
+",[C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O],-1.1865,0.64569292283,2.76558899904384
+98967,"COc1cccc([C@@H](C)CC(=O)[C@@H](C#N)c2nc3ccccc3n2C)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2],3.95198,0.653772703327,3.15562098440743
+46899,"CCN(c1ccccc1)c1ncnc(NNc2ccccc2)c1[N+](=O)[O-]
+",[C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][Branch1][O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],3.9818,0.474081202724,2.39513410484828
+41328,"CC(=O)Nc1ccc(CCNC(=O)N[C@@H]2CCC[C@H]2C(N)=O)cc1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2],1.1407,0.634190547442,2.80929047700025
+159751,"C[C@H]1OCC[C@@H]1C(=O)NCCOc1c(Cl)cc(Cl)cc1Cl
+",[C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],3.5668,0.804226632409,3.18398498638353
+42467,"O=C(Cc1cccs1)N1CCOCC1
+",[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],1.1494,0.743435805486,1.96697814666775
+149638,"Cc1ccc(Cn2cc(NC(=O)COc3ccc(-n4cnnn4)cc3)cn2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],2.23302,0.521611452293,2.21266492152123
+216701,"C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C(=O)N(C)C
+",[C][C@@H1][Branch2][Ring1][=C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],3.3463,0.689941019058,3.01622056291112
+196339,"Cc1ccc(CS(=O)(=O)N(C)Cc2ccccc2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],2.95682,0.840375671594,1.75966222396287
+84653,"CC(C)(C)C(=O)Nc1cccc(NC(=O)c2cnc3n(c2=O)CCS3)c1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][S][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],2.5859,0.805998972043,2.45906987407905
+231640,"Cc1cc(C)c(CNc2ncnc3[nH]ncc23)c(=O)[nH]1
+",[C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][N][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1],1.27014,0.67298371433,2.71288259701087
+16025,"CC(C)CN(CCC(N)=S)C(=O)c1ccc(F)c(F)c1F
+",[C][C][Branch1][C][C][C][N][Branch1][Branch2][C][C][C][Branch1][C][N][=S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F],2.8783,0.642839168926,2.46541508896364
+159796,"C[NH2+][C@H](CC[C@@H]1CCCO1)c1c(F)cccc1F
+",[C][NH2+1][C@H1][Branch1][#Branch2][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],2.1583,0.860928697863,3.90220684655398
+165935,"CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1sccc1C
+",[C][C][C@H1][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][/C][=C][/C][S][C][=C][C][=Ring1][Branch1][C],4.66722,0.720132383605,3.16174361442845
+129913,"CCCCn1nc(C(=O)Nc2ccccc2C(C)C)ccc1=O
+",[C][C][C][C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][C][Ring2][Ring1][C][=O],3.4191,0.870343685709,2.02775467681999
+93414,"Cc1ccncc1NC(=O)NC1CC[NH+](CCN(C)C)CC1
+",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][Ring1][O],0.12042,0.743227075371,3.58679730259619
+119388,"Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)c1O
+",[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch2][/C][=N][/N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1][O],3.03182,0.369042680647,2.55475558400273
+29257,"COc1ccc([C@@H](O)C2(C#N)CCCCCC2)cc1Br
+",[C][O][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][O][C][Branch1][Ring1][C][#N][C][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring1][P][Br],4.35528,0.798541350546,3.19595540477233
+108037,"Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3cccc(Cl)c3)CC2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][O][N][C][C][N][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C],4.47312,0.564949363932,2.19096384346254
+228387,"COc1ccc(C[NH+]2CCCN(c3ncccn3)CC2)cc1OC(F)F
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][O][C][Branch1][C][F][F],1.3818,0.8473004101,3.80139656038302
+66015,"Cc1cccc([C@@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C@@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][O],3.4619,0.823310986367,3.2054910889548
+195197,"CCO[C@@H]1C[C@@H](OC(=O)/C=C/c2ccc(Cl)nc2)C12CCC2
+",[C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Ring1][S][C][C][C][Ring1][Ring2],3.6391,0.459423462067,3.98708017533582
+33387,"Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccccc2C[NH+](C)C)cc1
+",[C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],2.99094,0.723479097719,2.74094476870497
+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
+13747,"C/C=C/C(=O)N[C@H]1CCC[C@H]1OC
+",[C][/C][=C][/C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][O][C],1.2462,0.67647305866,3.26412302577451
+86172,"O=C([O-])C(O)(C(=O)[O-])C(=O)[O-]
+",[O][=C][Branch1][C][O-1][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],-6.0328,0.347275678402,4.79069915286528
+40368,"Cc1csc(C[C@]2(C[NH2+]CC(C)C)C[C@H]3CC[C@@H]2C3)n1
+",[C][C][=C][S][C][Branch2][Ring1][#Branch1][C][C@][Branch1][=Branch2][C][NH2+1][C][C][Branch1][C][C][C][C][C@H1][C][C][C@@H1][Ring1][N][C][Ring1][Branch1][=N][Ring2][Ring1][Ring1],3.01982,0.848909515255,5.44640561785414
+2965,"COc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](C)C2)cc1N
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][N],2.1344,0.837459359465,2.82659809213614
+190636,"NC(=O)c1cncc(N(Cc2cccs2)Cc2cccs2)n1
+",[N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring1],2.9053,0.747808491635,2.6517334533406
+22696,"c1ccc2c(c1)SC[C@@H]2C[C@H]1CCCCC[NH2+]1
+",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][C@@H1][Ring1][=Branch1][C][C@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1],2.772,0.846296740933,4.45331501597728
+140075,"C[C@H]1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)[C@H](C)C1
+",[C][C@H1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][Branch2],3.2452,0.718432985934,3.26929989655771
+129525,"Cc1ccc(C)c2c(C)c(C(=O)O[C@H](C)C(=O)Nc3cccnc3Cl)oc12
+",[C][C][=C][C][=C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][O][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][Branch1],4.59046,0.500368626628,2.85552986435821
+228197,"Cc1cc(N)cc(C)c1NC(=O)c1ccc(Br)cc1O
+",[C][C][=C][C][Branch1][C][N][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O],3.60604,0.715565536337,2.0902901543658
+130249,"O=C(NCCCc1ccc(F)cc1)c1cccc(N2CCCC2=O)c1
+",[O][=C][Branch1][S][N][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N],3.3151,0.805780840999,1.87920123617664
+221128,"Cc1cc(-c2csc(NCc3ccco3)n2)c(C)n1CC(F)(F)F
+",[C][C][=C][C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][N][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][Branch1][C][F][Branch1][C][F][F],4.99584,0.671342864011,2.62833108183158
+68089,"CCCN(c1ncnc(OC(C)C)c1N)C1CC1
+",[C][C][C][N][Branch2][Ring1][C][C][=N][C][=N][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][N][C][C][C][Ring1][Ring1],2.2248,0.840535984692,2.68682264734199
+130508,"CC(C)[NH+]1CCN(CCC(=O)Nc2sccc2C(N)=O)CC1
+",[C][C][Branch1][C][C][NH1+1][C][C][N][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][Ring2][Ring1][Ring1],-0.2155,0.69916749392,3.49342121342888
+217935,"C[C@H]1CCc2c(cnc3c(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)cnn23)C1
+",[C][C@H1][C][C][C][=C][Branch2][Ring2][#Branch2][C][=N][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][C][O][Ring1][#Branch1][C][=N][N][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2][C][Ring2][Ring1][N],3.1163,0.731445593046,3.3423146808034
+3630,"CCC[NH+](CCC)[C@@H]1CCC[C@H]([NH2+]C)C1
+",[C][C][C][NH1+1][Branch1][Ring2][C][C][C][C@@H1][C][C][C][C@H1][Branch1][Ring1][NH2+1][C][C][Ring1][Branch2],0.1957,0.64591594685,5.95888782314103
+146678,"CCC(C)(C)C1CCC(=NNC(=O)[C@H](O)c2ccccc2)CC1
+",[C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch2][Ring1][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],3.8186,0.786236074587,3.00180173812396
+14824,"CC(=O)Nc1ccc(C[NH+](C[C@@H](O)c2ccccc2)C2CC2)cc1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][NH1+1][Branch1][=C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2],1.9259,0.732741411429,3.67307558201815
+142061,"CCOc1ccccc1C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(=O)NC)C1
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][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][=O][N][C][C][Ring2][Ring1][Branch1],4.6348,0.547741447292,2.93969892702767
+108537,"CC(C)NC(=O)C[C@H](C)NC(=O)N1CC[NH+](CC2CC2)CC1
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2],-0.3903,0.64856203759,4.10670258195227
+162201,"CCCCNC(=O)[C@@H](C)[NH+]1CCC(Nc2cccc(C)[nH+]2)CC1
+",[C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][C][=NH1+1][Ring1][#Branch1][C][C][Ring1][=C],0.57312,0.655873124759,4.83690343560917
+180586,"COc1ccccc1O[C@@H](C)CNC(=O)c1cc(C)n(-c2ccccc2)n1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N],3.38662,0.683382120356,2.50543462716297
+41598,"O=C(C/C=C/c1ccc(F)cc1)N1CCC[C@@H](COc2ccccc2)C1
+",[O][=C][Branch1][#C][C][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C@@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],4.5466,0.729084262115,2.58100644702269
+41414,"O=C(N[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1)[C@H]1N=NC2=C1CCCC2
+",[O][=C][Branch2][Ring1][=Branch2][N][C@H1][C][C][C][NH1+1][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#C][C@H1][N][=N][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1],1.9798,0.849996157325,4.89513979598443
+115368,"CCN(CC)C(=O)c1sc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C#N)c1C
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring1][Branch1][C],3.5793,0.529689372985,2.42556728838513
+118428,"CCC(CC)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
+",[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=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],4.463,0.847099029879,2.15331709523323
+183940,"COC(=O)N1CCC[C@H](NC(=O)N[C@@H](C)c2c(F)cccc2Cl)C1
+",[C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][Ring2],3.0701,0.862554064437,3.02802936646899
+71153,"Cc1nn(-c2cc(Cl)ccc2Cl)nc1C(=O)[O-]
+",[C][C][=N][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][=C][Ring1][=N][C][=Branch1][C][=O][O-1],1.24602,0.833300343329,2.86292243468337
+218139,"CCO[C@@H]1C[C@H]([NH3+])[C@@H]1[NH+](C)C
+",[C][C][O][C@@H1][C][C@H1][Branch1][C][NH3+1][C@@H1][Ring1][Branch1][NH1+1][Branch1][C][C][C],-2.0812,0.518890661316,6.19816828184947
+28257,"CN1N=C(C(C)(C)C)[C@H]2[C@H](c3ncc[nH]3)CC(=O)N[C@@H]21
+",[C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C@H1][C@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Ring1][N][Ring2][Ring1][Ring1],1.303,0.820327068185,4.61200249667072
+22478,"COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)C3CC3)cc2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][O][C][C@@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][Ring2][Ring1][N],2.5047,0.731453256141,3.05246907320976
+9223,"CC[C@H](CCO)C[NH2+][C@@H](C)c1sccc1C
+",[C][C][C@H1][Branch1][Ring2][C][C][O][C][NH2+1][C@@H1][Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][C],2.08952,0.757713014888,4.42563874412101
+148919,"Cc1cccn2cc(C[S@@](=O)[C@H](C)c3nc(-c4ccccc4)no3)nc12
+",[C][C][=C][C][=C][N][C][=C][Branch2][Ring1][O][C][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][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],3.70262,0.523353362293,3.56340599599858
+124000,"CCn1nc(C(C)C)cc1C(=O)NC[C@@H](c1sccc1C)[NH+](C)C
+",[C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C][NH1+1][Branch1][C][C][C],2.01192,0.807387506878,3.94091054946559
+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
+95306,"COCC1CC[NH+](Cc2ccc(C#N)o2)CC1
+",[C][O][C][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][Ring1][C][#N][O][Ring1][#Branch1][C][C][Ring1][=C],0.59258,0.846507777043,4.29482513757054
+133242,"C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2ccc(Oc3ccccc3)cc2)C1=O
+",[C][C@@][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][#C][=O],4.875,0.326381813989,2.74627852927294
+168139,"C[C@@H](NCc1ncccc1F)c1cc(F)cc(F)c1
+",[C][C@@H1][Branch1][N][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],3.3497,0.900485815964,2.69845767482123
+228392,"CCc1ccc(C[C@]2(O)CCCC[C@H]2C)[nH+]c1
+",[C][C][C][=C][C][=C][Branch1][=C][C][C@][Branch1][C][O][C][C][C][C][C@H1][Ring1][#Branch1][C][NH1+1][=C][Ring1][#C],2.5468,0.854998990658,4.42685274222163
+85950,"Cn1c(CCC(N)=O)nn(C[NH+]2CCc3ccccc3C2)c1=S
+",[C][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][=N][N][Branch1][S][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][=S],-0.03231,0.777729796197,4.13456686756183
+231179,"CCCC(=O)Nc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
+",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1],4.00444,0.823903009348,1.88455476958963
+142331,"CC[C@H]1C[NH+]2CCCC[C@@H]2CN1Cc1ccc(Br)s1
+",[C][C][C@H1][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],2.5422,0.883958453122,4.87051158885974
+124189,"Cc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1
+",[C][C][=C][N][=C][Branch2][Ring2][=Branch1][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=C][=N][C][=C][Ring2][Ring1][Ring2][Cl][C][Branch1][C][C][=C][Ring2][Ring1][N],2.49714,0.714800106723,2.59076876767507
+182606,"CCN(CC)C(=O)[C@H](c1ccccc1)S(=O)(=O)[C@@H](C)c1ccccc1F
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.9112,0.710654298087,3.19218156262913
+94032,"COc1ccc2c(c1)CCC/C2=C\CC1(C)C(=O)CCC1=O
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][/C][Ring1][#Branch1][=C][\C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=O],3.7433,0.775266568851,2.83226678150437
+36537,"C[C@@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1ccc2c(c1)OCCO2
+",[C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.1097,0.79200700639,3.04854828996532
+2217,"Cc1cc(NC(=O)CCS(=O)(=O)[C@H](C)c2ccccc2)no1
+",[C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1],2.48762,0.881398932082,2.77750082911494
+51471,"COC(=O)c1ccc(CCC(=O)N(CC#N)CC#N)cc1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#N][C][C][#N][C][=C][Ring1][P],1.28156,0.586045177069,2.28836245332342
+249432,"CSCC[C@@H](C)N(C)C(=O)N[C@H](c1ccc(Cl)cc1)c1ncon1
+",[C][S][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][=C][O][N][=Ring1][Branch1],3.5954,0.787834921813,3.636091854727
+73558,"Cc1cccc2c1N(Cc1ccc(Cl)cc1)C(=O)C21OCCCO1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][O][C][C][C][O][Ring1][=Branch1],3.78492,0.807538208754,2.8877398882873
+22227,"CCOC(=O)[C@@](O)(CC)[C@H]1CCCC(C)(C)CC1
+",[C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][Ring1][C][C][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2],3.2971,0.609154986438,3.47961408637299
+227011,"COc1cc(C(=O)N(C[C@H]2C=c3cccc(C)c3=[NH+]C2=O)c2cccc(C)c2)cc(OC)c1OC
+",[C][O][C][=C][C][Branch2][Ring2][#Branch1][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][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#C][O][C],1.31334,0.566337624033,3.69912718080445
+142534,"O=c1ccc(C(F)(F)F)cn1Cc1ccc([N+](=O)[O-])cc1
+",[O][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.8236,0.641845400767,2.06138370140383
+189465,"NC(=O)[C@H]1CCCN(C(=O)CNc2cccc([N+](=O)[O-])c2)C1
+",[N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1],0.7306,0.624258971709,2.56242693251973
+197621,"CCc1nn(C)c(OC)c1CNC(=O)N1CCC[C@@H]2CCC[C@@H]21
+",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2],2.4652,0.926323280037,3.38153062270402
+224006,"Cc1ccc(C(F)(F)F)cc1NCc1csnn1
+",[C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][=C][S][N][=N][Ring1][Branch1],3.47742,0.909631699525,2.43293911829961
+120330,"CC1(C)CCC(C[NH+]2CC[C@@H](S(=O)(=O)NC3CC3)C2)CC1
+",[C][C][Branch1][C][C][C][C][C][Branch2][Ring1][Branch2][C][NH1+1][C][C][C@@H1][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N][C][C][Ring2][Ring1][Ring2],0.9418,0.804956146607,4.66185421715276
+135061,"CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2c(F)cccc2Cl)NC(=O)N1
+",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2],4.5082,0.631030463655,2.69783448345994
+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
+218678,"CC[C@H](O)CN1CCN(C(=O)[C@@H](C)OC[C@@H]2CCCO2)CC1
+",[C][C][C@H1][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][P],0.4856,0.755824873177,3.27336324592374
+109077,"CN1C(=O)c2cc(Cl)ccc2N[C@@H]1c1ccc(N2CCOCC2)cc1
+",[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C@@H1][Ring1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N],3.3729,0.877441097386,2.77078123017292
+37922,"Cc1nc(CN(C)c2nc(Br)cn3ccnc23)cs1
+",[C][C][=N][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=N][C][Branch1][C][Br][=C][N][C][=C][N][=C][Ring1][#Branch2][Ring1][Branch1][=C][S][Ring2][Ring1][C],2.89312,0.730758740235,2.99194381531939
+184899,"CCOc1c(Cl)cc(CN[C@H]2CC[C@@H]([NH+](C)C)C2)cc1OC
+",[C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][P][C][N][C@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][O][C],1.9025,0.807514313988,3.85842844884147
+199607,"O=C(N[C@@H]1C[C@@H]2CCCc3cccc1c32)c1cccnc1Cl
+",[O][=C][Branch2][Ring1][Ring2][N][C@@H1][C][C@@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl],4.0297,0.820076514371,3.15978692141398
+38016,"C[C@H](CO)[C@@H](C)NC(=O)C(=O)Nc1cccnc1Br
+",[C][C@H1][Branch1][Ring1][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][Br],0.9157,0.573880782446,3.33525574870197
+43818,"CC(C)(C)OC(=O)N[C@H](C(=O)NCc1ccc[nH]1)c1ccccc1
+",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8969,0.782053314684,2.72607892887034
+197998,"Cc1ccoc1CN1CCN[C@H](C(=O)N(C)C)C1
+",[C][C][C][=C][O][C][=Ring1][Branch1][C][N][C][C][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O],0.45002,0.864889538008,3.28013818921897
+124723,"CC[C@@H](CCO)C[NH2+][C@@H]1CCN(C2CC2)C1
+",[C][C][C@@H1][Branch1][Ring2][C][C][O][C][NH2+1][C@@H1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2],0.1951,0.668286312021,4.51129175111402
+172076,"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)/C=C/c1ccc(C)o1)CC3
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch1][P][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][C],3.45402,0.558298249625,2.54441227552434
+114984,"COCCNC(=O)NCc1cc[nH+]c(N2CC[NH+](C)CC2)c1
+",[C][O][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=NH1+1][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N],-1.719,0.581165057485,4.37475192861533
+48611,"CCC[C@@H]1CCC(=O)[C@H](C(C)C)C1
+",[C][C][C][C@@H1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2],3.4279,0.639776773279,3.3114951136866
+228663,"Cn1nc(N2CCN(c3ncccn3)CC2)c(=O)n(C)c1=O
+",[C][N][N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O],-1.4044,0.712440128666,2.41747844403539
+99869,"COc1ccccc1-n1c(C)cn2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=C][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][P][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2],2.81234,0.437458078241,2.51758943470363
+5249,"Cc1ccc2c(COC(=O)c3cccc(O)c3)cc(=O)oc2c1C
+",[C][C][=C][C][=C][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C],3.47244,0.576630895815,2.15829755714731
+84329,"O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1CN1CCOCC1
+",[O][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][N][C][C][O][C][C][Ring1][=Branch1],3.7898,0.707232544364,2.20007462922195
+166608,"O=C(NC1CC1)c1ccc(NC[C@H]2CCC[C@H](O)C2)c([N+](=O)[O-])c1
+",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=C][N][C][C@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],2.45,0.54750939503,2.95694627493366
+178965,"C[C@H](NC(=O)N(CCC(F)(F)F)C1CCCC1)c1nc2ccccc2[nH]1
+",[C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],4.5305,0.778768391773,2.97581707039356
+249154,"CCOC(=O)[C@H](C)Nc1ccc2oc(=O)[nH]c2c1
+",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2],1.4846,0.810706476385,2.77706588152666
+239285,"NC(=O)N1CCC(C(=O)NC2(c3ccc(Br)cc3)CCC2)CC1
+",[N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][C][Ring2][Ring1][Ring2],2.7352,0.841976742177,2.35724121528153
+99462,"CN(CCN(C)C1CC[NH+](C)CC1)C(=O)c1cccc2ccccc12
+",[C][N][Branch2][Ring1][C][C][C][N][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.5207,0.902303111133,3.19567485481153
+106912,"C[C@@H]1CCC[C@]([C@H](N)c2cccs2)([NH+](C)C)C1
+",[C][C@@H1][C][C][C][C@][Branch1][N][C@H1][Branch1][C][N][C][=C][C][=C][S][Ring1][Branch1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][S],1.8413,0.851526844076,4.70256175804916
+67624,"CC1CC[NH+](Cc2cccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1
+",[C][C][C][C][NH1+1][Branch2][Ring2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][O],2.7313,0.526655050436,3.14510504466266
+94309,"O=C([O-])c1cccc2c1ccn2Cc1ccncc1
+",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1],1.4481,0.714663472819,2.45959411834969
+172723,"CCCNC(=O)c1ccccc1NC(=O)CC(=O)OC
+",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C],1.328,0.613756284378,1.7914679632236
+91320,"CC[C@H](C)[C@H](NC(=O)c1cc(Cl)c(Cl)n1C)C(N)=O
+",[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][Ring1][#Branch1][C][C][Branch1][C][N][=O],1.9617,0.876933495536,3.16120898538126
+28543,"COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)cc1Br
+",[C][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br],2.1607,0.713051738336,2.58505508233049
+215938,"C[C@H]([NH2+][C@H]1CS[C@H](C)C1)C1CCCCC1
+",[C][C@H1][Branch1][N][NH2+1][C@H1][C][S][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],2.4126,0.784735251703,4.78967915330811
+94375,"Cn1c(S[C@H]2CCC[C@]([NH2+]C3CC3)(C(=O)[O-])C2)n[nH]c1=O
+",[C][N][C][Branch2][Ring1][=Branch2][S][C@H1][C][C][C][C@][Branch1][#Branch1][NH2+1][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=N][=N][NH1][C][Ring2][Ring1][Ring1][=O],-1.6424,0.718865686369,4.98585421715276
+213526,"CCN(Cc1ccccn1)C(=O)CCC(=O)c1ccccc1
+",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0932,0.728547160292,1.91376511542851
+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
+99578,"Cc1ccc2c(c1Br)/C(=N/NC(=O)C1[C@H]3CCCC[C@@H]13)C(=O)N2
+",[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][/C][=Branch2][Ring1][C][=N][/N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1],2.96612,0.772039496376,3.85933195031551
+123761,"O=C(NCC1([O-])CCC1)C(=O)Nc1cccc(F)c1
+",[O][=C][Branch1][N][N][C][C][Branch1][C][O-1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],0.1634,0.783600604091,2.63818858849493
+221548,"COc1ccccc1[C@@H](NC(=O)N1C[C@H]2CC[C@@H]1C2)c1ccccn1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],3.3735,0.912591915805,3.99950809319095
+129209,"C/[NH+]=C(/NCc1cccc(N(C)C)c1)N[C@H]1CC[C@H](SC)C1
+",[C][/NH1+1][=C][Branch2][Ring1][C][/N][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][C@H1][C][C][C@H1][Branch1][Ring1][S][C][C][Ring1][#Branch1],0.7823,0.562947647298,4.0383609753842
+101223,"CCCNC(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1C
+",[C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=C][C],3.74104,0.795908367458,2.20121453258922
+37888,"Cc1nn(-c2ccc(F)cc2F)c2c1[C@@H](C(=O)c1ccc3c(c1)OCO3)CC(=O)N2
+",[C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=N][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][C],3.49632,0.65251770076,3.26199791813719
+243745,"O=C(NNC(=O)C1(c2ccc(F)cc2)CC1)c1ccc(-n2cnnn2)cc1
+",[O][=C][Branch2][Ring1][=Branch2][N][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O],1.2942,0.685534330433,2.35226182597389
+55554,"CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(C)cc2)c1
+",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][P],4.63932,0.801513134521,1.62736717681999
+123799,"Cc1cccc(-n2nnnc2SCc2c(C)nn(C)c2Cl)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl][=C][Ring2][Ring1][Branch1],2.95834,0.679876416451,2.39933551599569
+170777,"Cc1nc(N[C@H]2CCN(c3cnn(C)c3)C2=O)ccc1I
+",[C][C][=N][C][Branch2][Ring1][=Branch1][N][C@H1][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][=O][=C][C][=C][Ring2][Ring1][Ring1][I],1.94552,0.809427271237,3.32684343189912
+47294,"Cc1ccccc1NC(=O)c1c(F)c(F)cc(F)c1F
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F],3.80372,0.638768759127,1.96557476975041
+139613,"COc1ccc(COCCNC(=O)N2C[C@@H]3CCC[C@H](C2)C3O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][#Branch1],2.0142,0.7756058325,3.87522334608874
+169612,"CN1C(=O)C[C@H](NC(=O)NCC(C)(C)C(N)=O)[C@H]1c1ccc(Cl)cc1
+",[C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C@H1][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.4225,0.741071310814,3.40280374271156
+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
+40380,"C[C@H](NC(=O)CSC(C)(C)C)c1ccccc1Br
+",[C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],4.158,0.86338069543,2.62162618921896
+203190,"Cc1cc(C)cc(C(=O)Nc2nnc(C)s2)c1
+",[C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][S],2.71566,0.883140017162,1.95518082079309
+126722,"CN(C[C@@H](O)C1CC1)C(=O)CNC(=O)c1ccccc1Cl
+",[C][N][Branch1][O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1.2991,0.841308787786,2.65434669135153
+231577,"CC[C@@H]1CN(C(=O)c2nc(C)ncc2Cl)C[C@H]1N1CCOCC1
+",[C][C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][Cl][C][C@H1][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1],1.62122,0.845139848245,3.45684943927206
+174406,"Nc1ccc2c(c1)C[NH+](CC1CCCCC1)C2
+",[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N],1.7476,0.75200184735,4.06819857583684
+243690,"O=C(NC1CC1)C(=O)N1CCN(c2ccc(F)cc2)CC1
+",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],0.7529,0.832086346086,1.94779538053647
+32351,"COc1ccc([C@H]([NH2+][C@@H]2CCCc3c2cnn3C)C2CCOCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][O][C@H1][Branch1][S][NH2+1][C@@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],2.5374,0.894130585027,4.02046236037105
+49775,"CC[NH+](Cc1cc2cc(OC)ccc2[nH]c1=O)[C@@H]1CCS(=O)(=O)C1
+",[C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][NH1][C][Ring1][N][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.1286,0.823449757418,4.15605213027235
+136736,"COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cccc2ccccc12
+",[C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.6076,0.700320054319,1.87109334615492
+208787,"Cc1nnc2sc(SCC(=O)NCCc3ccccc3)nn2c1=O
+",[C][C][=N][N][=C][S][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O],1.30542,0.673499871638,2.33656123208366
+114538,"O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
+",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P],2.4301,0.729580730718,2.73157385860047
+222016,"Cc1ccc(-c2cc(C(=O)Nc3cc(F)ccc3F)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1
+",[C][C][=C][C][=C][Branch2][Branch1][Branch1][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][C][Branch1][C][C][=N][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][C],4.60524,0.425867400474,2.96905481031779
+240511,"O=C(C=C1CCSCC1)Nc1ccccc1Br
+",[O][=C][Branch1][#Branch2][C][=C][C][C][S][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],3.841,0.814337525094,2.71115292406975
+80675,"C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1
+",[C][NH1+1][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],1.6063,0.895326104329,2.9191207497591
+229806,"CC[NH2+][C@@H]1c2cc(OC)ccc2C[C@H]1Oc1ccccc1
+",[C][C][NH2+1][C@@H1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C@H1][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3233,0.915516808359,3.60221655571866
+237725,"Clc1cc(Cl)cc(Nc2cccc3nccnc23)c1
+",[Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C],4.6802,0.711266110235,2.11242069177626
+217564,"CCC(CC)[C@@]1(O)CCCC[C@@H]1C
+",[C][C][C][Branch1][Ring1][C][C][C@@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C],3.3638,0.699227845628,3.70840500379649
+124432,"COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)CCCC(=O)[O-])C2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C@H1][C][C@@H1][Ring1][Branch2][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1][C][Ring1][=C][C][=C][Ring2][Ring1][N],1.3898,0.726659022721,4.15846248472205
+191698,"CCN(CCO)C(=O)Nc1cccc(OCc2cccc(F)c2)c1
+",[C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][#C],3.2508,0.804822405781,1.97259796236106
+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
+7942,"COc1ccc(OC)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1],3.66876,0.576041323199,1.95712182441194
+15426,"C[C@H]1CCCN(C(=O)Cn2c(=O)cnc3ccccc32)C1
+",[C][C@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Ring2],1.655,0.849900496584,2.52279207596691
+232532,"O=C(c1nc(-c2cnccn2)no1)N1CCN(c2ncccn2)CC1
+",[O][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0.279,0.67947782606,2.52194188066729
+14434,"Cc1cc(Nc2cnccn2)cc([C@H]2CCCN2Cc2ccc3ncccc3c2)[nH+]1
+",[C][C][=C][C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][Branch2][Ring1][#Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=NH1+1][Ring2][Ring1][=N],4.22802,0.523991000656,3.62573043122885
+75417,"Cc1c(C(=O)NNC(=O)NC[C@H]2CCCO2)oc2ccc(Cl)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][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1],2.51762,0.739655697136,2.80084718712657
+58744,"CCC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2CC)CC1
+",[C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=N][C][=C][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][=C][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][Branch1][C][C][C][C][Ring2][Ring1][=C],3.2709,0.417014623133,2.31630032319225
+177738,"Cc1ccc(CC(=O)N[C@H](C)c2ccc(-c3ccncc3)cc2)cc1O
+",[C][C][=C][C][=C][Branch2][Ring1][=N][C][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][Branch2][O],4.18252,0.699753531453,2.43754025269071
+160785,"CC(=O)N1CCC(CCC(=O)N[C@H](C)Cc2ccc(C)s2)CC1
+",[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],3.14242,0.855668976149,2.74327024773935
+43824,"O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1
+",[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][Ring1][P],3.1268,0.653198776348,2.1580524353645
+74903,"CCn1cc(C(=O)N2CC[C@@H](C)[C@H](O)C2)c(C(C)C)n1
+",[C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][C],1.8693,0.924514098888,3.38317086602892
+126508,"CCn1c(SCC(=O)N/N=C(\C)c2ccc(O)cc2)nc2ccccc21
+",[C][C][N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][/N][=C][Branch1][C][\C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],3.3943,0.389177809319,2.16638541461959
+108025,"Sc1sccc1/C=N/c1ccc2ccccc2c1
+",[S][C][S][C][=C][C][=Ring1][Branch1][/C][=N][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.9406,0.478240356837,2.68085403266826
+177681,"C[NH2+]C(C)(C)C(=O)NCc1cccnc1Oc1ccc(F)cc1F
+",[C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],1.7401,0.85071619865,2.91500692986414
+126958,"COc1ccc(CN(C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],1.0237,0.913081613216,2.55989364095365
+95943,"CC1(C)C[NH2+]CCN1C(=O)N1CCOCC1
+",[C][C][Branch1][C][C][C][NH2+1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],-0.9038,0.612079669765,3.77340693688679
+86529,"CCc1cccc(N[C@H]2CCO[C@]3(CCSC3)C2)c1
+",[C][C][C][=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][=C][Ring1][P],3.7156,0.884045206391,3.92658007042934
+241122,"COc1ccc(F)c(NC(=O)N2CCCC[C@@H]2C(=O)[O-])c1
+",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],0.9706,0.9135646918,2.82873820328787
+238919,"Cc1csc(-n2c(C)nc3ccccc32)n1
+",[C][C][=C][S][C][Branch1][P][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring1][#C],3.09884,0.633580309515,2.23280733822458
+210103,"N#Cc1ccc(Cl)c(NC(=O)NC[C@H](O)c2ccc(F)cc2)c1
+",[N][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1],3.20588,0.790694952467,2.48976447850858
+78353,"CCC(=O)Nc1ccc(NC(=O)CBr)cc1
+",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Br][C][=C][Ring1][O],2.3685,0.834939235,1.71517434947421
+210871,"C[C@H]1CN(Cc2csc(NC(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)n2)C[C@@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring2][Branch1][C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C@H1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O][=N][Ring2][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N],3.8473,0.674012864657,3.57691890760858
+110033,"C[C@H]1CCCC[C@@H]1NC(=O)[C@H]1COc2ccccc2C1
+",[C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],2.9326,0.891400676949,3.01262193723016
+39527,"COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccncc4)n3C)[C@@H](c3ccco3)C2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=N][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S],3.9487,0.361354505284,3.0221540934123
+194162,"Cc1ccc(OCCCOc2ccc(C[NH3+])cc2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][O][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],2.58482,0.785482851127,2.1691791906169
+149932,"CCCC[C@H]([NH2+]C(C)C)[C@H]1CCO[C@]2(CCOC2)C1
+",[C][C][C][C][C@H1][Branch1][#Branch1][NH2+1][C][Branch1][C][C][C][C@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2],2.1027,0.805249701021,5.1651222588467
+114403,"COc1cccc(C(=O)[C@H](C#N)c2nc(C)cs2)c1OC(F)F
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][P][O][C][Branch1][C][F][F],3.5516,0.735299880905,3.08406482191517
+217552,"CC(=O)CC(=O)NC1C(C)(C)C1(C)C
+",[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C],1.5163,0.703739318229,2.78891633229847
+47597,"O=C(NC[C@@H](O)c1ccc(F)cc1)[C@@H]1CCCO1
+",[O][=C][Branch2][Ring1][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][C][C][O][Ring1][Branch1],1.1543,0.856756846216,2.75366567008339
+168840,"Cc1cn2c(=O)c(S(=O)(=O)N3CCC4(CC3)OCCO4)c(C)nc2s1
+",[C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Branch1][C][C][N][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2],0.90044,0.774551403758,3.45374199940369
+50295,"O=C(NCCCc1ccc(F)cc1)c1[nH]nc2c1CCCCC2
+",[O][=C][Branch1][S][N][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1],3.1803,0.647983621059,2.37327272360529
+68256,"CC(C)(C)n1nccc1NC(=O)C(=O)NCC1(O)CCCCC1
+",[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1],1.388,0.740475438282,2.80881449824856
+168733,"[NH3+]Cc1ccc(OCCc2ccccn2)cc1
+",[NH3+1][C][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C],1.445,0.851704074783,2.40457488953286
+95894,"Cc1oc(-c2ccccc2)nc1C(=O)NC12CC3CC(CC(C3)C1)C2
+",[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][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],4.34862,0.868425947857,3.50566281225412
+234035,"CCOC(=O)c1ccc(NC(=S)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=S][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],4.316,0.474495561848,2.20628250393881
+234865,"SCCCCCC[NH+]1CCC[C@H]2CCCC[C@H]21
+",[S][C][C][C][C][C][C][NH1+1][C][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2],2.7141,0.529467462931,4.89705149291004
+248467,"O=C(Nc1cccc(C(=O)N2CCCc3ccccc32)c1)c1ccnc2cccnc12
+",[O][=C][Branch2][Ring1][S][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][C][C][=C][C][=N][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],4.4751,0.518979815909,2.19870911357704
+126211,"Cc1ccc(S(C)(=O)=O)cc1C(=O)NCC(=O)NC(C)(C)C
+",[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][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],1.04302,0.87645297846,2.02919542196408
+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
+125512,"CCC1(CC)CC[NH2+]C[C@@H]1c1cccc(Cl)c1
+",[C][C][C][Branch1][Ring1][C][C][C][C][NH2+1][C][C@@H1][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.1971,0.838391054603,4.09137830660607
+63503,"CCN(Cc1cccc(Cl)c1)C(=O)NCC(C)(C)[NH+](C)C
+",[C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][NH1+1][Branch1][C][C][C],1.7946,0.831341512223,3.09817411493766
+75821,"Cc1cc(C)c(NC(=O)c2ccc(C)cc2NN)c(C)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2],3.45818,0.583928444555,2.00265900504755
+165084,"Cc1nc(C)c(C(=O)N[C@H]2CCCN(c3cccc(F)c3)C2)o1
+",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][O][Ring2][Ring1][=Branch1],2.82934,0.939053798619,2.80466722259142
+144036,"COc1ccc(C)c2sc(N(C[C@@H]3CCCO3)C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)nc12
+",[C][O][C][=C][C][=C][Branch1][C][C][C][S][C][Branch2][Ring2][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=N][C][Ring2][Ring1][=N][=Ring2][Ring1][Branch2],2.79692,0.645068691819,3.34768114382432
+162307,"CC[C@@]1(C2CC2)C[NH+]=C(N)N1CCOC
+",[C][C][C@@][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][NH1+1][=C][Branch1][C][N][N][Ring1][=Branch2][C][C][O][C],-1.0975,0.640195835657,4.52735926664635
+233325,"CC[C@@H](NC(=O)C[C@H]1C=CCC1)C12CC3CC(CC(C3)C1)C2
+",[C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],4.4539,0.714362162085,4.68729851395616
+210795,"COc1cc([C@@H]2CC(=O)NC3=NC(SCc4ccc(Cl)cc4)=NC(=O)[C@@H]32)ccc1O
+",[C][O][C][=C][C][Branch2][Ring2][Branch1][C@@H1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=Branch1][C][=O][C@@H1][Ring1][S][Ring2][Ring1][Branch1][=C][C][=C][Ring2][Ring1][O][O],3.502,0.73577958645,3.72207721800614
+71987,"CCN(C[C@H]1CCCO1)[C@H](C[NH3+])CC(=O)N1CCCCC1
+",[C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][Branch1][Ring1][C][NH3+1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],0.5004,0.759446562582,3.67699766542862
+129338,"CCN(CC)C(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][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][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],4.3194,0.505571536439,2.15178646222309
+226909,"CN(C)c1ccc(N)c(OC[C@H]2Cc3ccccc3S2)c1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][Branch1][S][O][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][C],3.4306,0.85988600396,3.01507822981307
+155666,"Cc1cc(C)c(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][/C][=N][/N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch2],3.04916,0.490564229154,2.15989136995591
+192138,"COc1cccc(CN2CCN(c3ccc(C(N)=O)cc3)CC2)c1O
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1][O],1.8219,0.873172486387,1.93820616575411
+141859,"COC(=O)C[C@H](C)SCc1ccccc1[N+](=O)[O-]
+",[C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],2.7796,0.448299012501,2.6846374922017
+13834,"COc1ccc(-[n+]2noc([O-])c2C(=O)NCc2ccccc2Cl)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N+1][=N][O][C][Branch1][C][O-1][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],1.6169,0.704868538466,2.87306337052117
+45844,"O=C(CSc1nnnn1C1CCCC1)N(CC1CC1)c1ccccc1
+",[O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.3235,0.698607842135,2.39615134155072
+227643,"CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)c2csc3ccccc23)cc1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][/N][=C][Branch1][C][\C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],3.5622,0.505717313719,2.30072053266703
+135373,"Cc1cc(F)ccc1NC(=O)Cn1cc(Br)c(=O)[nH]c1=O
+",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O],1.38532,0.881071038476,2.16566953136334
+186805,"CC(C)C(=O)NCCC[NH2+][C@@H]1CCCOc2c1ccc(Cl)c2Cl
+",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][NH2+1][C@@H1][C][C][C][O][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],2.9328,0.759930292079,3.84631544004704
+130246,"C[C@H](Cl)CCc1c[nH+]cn1C1CC1
+",[C][C@H1][Branch1][C][Cl][C][C][C][=C][NH1+1][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1],2.197,0.664739525749,4.68266589785126
+69670,"Cc1ccc(-c2cc(C(=O)N(C)Cc3ccnc4ccccc34)[nH]n2)s1
+",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Ring2][S][Ring2][Ring1][=Branch2],4.26702,0.565713141591,2.46896918177135
+133262,"Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)c([N+](=O)[O-])c1
+",[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][N][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][O],3.56862,0.375425570341,2.16919275176325
+234824,"COc1ccccc1-c1cnc(CCl)s1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][Ring1][C][Cl][S][Ring1][#Branch1],3.5575,0.74616266625,2.24146585583433
+244877,"COCC[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
+",[C][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N],2.5337,0.87687837488,2.30605620478105
+95209,"CC[C@@H]1CCCCN1C(=O)NCCc1cccc(C(=O)OC)c1
+",[C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2],2.9898,0.840541847124,2.44636497407071
+161312,"CC(C)Oc1cccc(CNS(=O)(=O)Cc2ccc(Cl)cc2)c1
+",[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],3.7468,0.800478854245,1.9545236672046
+42134,"O=C(Cn1c(=O)cnc2ccccc21)Nc1cc(Cl)ccc1[N+](=O)[O-]
+",[O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],2.5968,0.567888605672,2.12492662079203
+44338,"CC[C@H]1CN(C(=O)c2ccc(-n3nc(C)nc3C)cc2)c2ccccc2O1
+",[C][C][C@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch2],3.70194,0.692890387944,2.83136589589424
+85204,"Cc1ccc(C)c(CC(=O)OCc2nc(C)no2)c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring2][Ring1][C],2.28076,0.790436348161,2.16090845005572
+100108,"C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccc2c(c1)CCCC2
+",[C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=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][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],4.4238,0.385485857817,3.09937695560129
+138918,"N#Cc1cccc([N-]S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)s2)c1
+",[N][#C][C][=C][C][=C][C][Branch2][Ring2][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][NH1][Ring1][=Branch2][S][Ring1][=C][=C][Ring2][Ring1][Branch2],4.42278,0.673749036779,3.62923718177135
+193446,"Cc1cc(Cl)c2c(c1)[C@H]([NH2+]Cc1cccc(OCC#N)c1)CCCO2
+",[C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@H1][Branch1][P][NH2+1][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][C][C][O][Ring2][Ring1][Ring2],3.5281,0.869412008358,3.73428699940369
+86616,"COc1cc2c(cc1OC)C[NH+]([C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CC2
+",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][NH1+1][Branch2][Ring2][Ring2][C@@H1][Branch1][C][C][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][C][C][Ring2][Ring1][#C],2.5274,0.645505605117,3.92507724436349
+189618,"OCCC[NH2+][C@H]1CCO[C@]2(CCOC2)C1
+",[O][C][C][C][NH2+1][C@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2],-0.7297,0.63646153987,5.3994289060484
+70143,"CC[C@H](C)N(C)C(=O)N[C@@H](C)c1ccc(OC(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][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],4.0861,0.855282256326,2.92280955072433
+32122,"CCc1ncc(CN[C@H]2CCc3c2ccc(Cl)c3Cl)s1
+",[C][C][C][=N][C][=C][Branch2][Ring1][Ring2][C][N][C@H1][C][C][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][S][Ring2][Ring1][C],4.7894,0.83482397947,3.08719052622982
+157326,"Cn1cc[nH+]c1C[C@H]1CCC[NH+](CC2CCC2)C1
+",[C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C@H1][C][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Ring1][O],0.4767,0.818701901482,5.76996319879902
+154293,"COC(=O)c1c(CC(C)C)csc1NC(=O)Cc1nn(C)c(=O)c2ccccc12
+",[C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][S][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1],3.1613,0.618327652818,2.48917088305969
+186897,"C[C@@H]1CC(C(=O)NCc2nncn2C)C[C@@H](C)O1
+",[C][C@@H1][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C@@H1][Branch1][C][C][O][Ring1][P],0.6349,0.872266427255,3.37917316329606
+177001,"CCOC(=O)N1CCN(C(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)CC1
+",[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][N][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C@H1][Ring1][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][#Branch2],3.0507,0.778234600274,3.78344825257763
+214621,"CN(Cc1nnc(C2CC2)n1C)C(=O)N[C@H]1CCC[C@H]1Cc1ccccc1
+",[C][N][Branch1][P][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2453,0.838760131405,3.224816530311
+200204,"C/C=C(/C)C(=O)NCC[C@@H]1CCC[C@@H](C)C1
+",[C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1],3.2852,0.715653881409,3.19950832454059
+17477,"C[NH+](Cc1cccc(-c2ccccc2F)c1)[C@H]1CCC[C@@H]1S(C)(=O)=O
+",[C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][=N][C@H1][C][C][C][C@@H1][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],2.4731,0.886796448329,4.04233408131206
+136965,"CCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc3c(cc21)OCO3
+",[C][C][N][/C][=Branch2][Ring1][Branch1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][O][C][O][Ring1][#Branch1],2.7496,0.678502353891,2.46031680755098
+102956,"O=C([O-])CNS(=O)(=O)c1ccc2[nH]c(=O)cnc2c1
+",[O][=C][Branch1][C][O-1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=N][C][Ring1][#Branch1][=C][Ring1][O],-2.0487,0.704166030001,2.82352202044759
+206295,"Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(N)=O)CC2)c1C
+",[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C],1.80628,0.926891191111,2.20352017416288
+44543,"COc1ccccc1S(=O)(=O)N1CCCC[C@@H]1C
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C],2.2583,0.847132457783,2.3003954199882
+239379,"COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)[NH+]1CCC[C@H](C)C1
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],2.99822,0.858793862583,3.9305283547951
+230946,"C[C@@H]1CC[C@H](C(C)(C)Cc2nc3ccccc3s2)C(=O)C1
+",[C][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2],4.8703,0.774099818352,3.36850121171285
+77261,"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(OC2CCCC2)c(F)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][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][=N],4.85604,0.754274560318,3.03363138481279
+212375,"CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCC(=O)C(C)(C)C
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C@@][Ring1][=Branch1][Ring1][#C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],2.5323,0.741491209404,3.2065536925051
+183364,"CCN1CCO[C@@H](C(=O)Nc2ccccc2Cl)C1
+",[C][C][N][C][C][O][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S],1.9992,0.916391330412,2.44390401727327
+133138,"Cc1ccc(C(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],5.09972,0.490512439818,2.53049349155711
+161601,"Cc1ccc(NC(=O)N/C=C\c2ccco2)c(C)c1
+",[C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][/C][=C][\C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C],3.68884,0.855376629596,2.35255663583221
+48253,"CCn1cc(C(=O)Nc2ccc(O)cc2C)c(=O)c2ccc(C)nc21
+",[C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1],2.99114,0.712390764209,2.23340842681209
+43188,"CCCC[C@@H](C(=O)[O-])[C@](C)(O)c1cccc(Br)c1
+",[C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],2.2129,0.878014253997,3.54985447098837
+118572,"O=Cc1c[nH]c2c(Br)cccc12
+",[O][=C][C][=C][NH1][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],2.7429,0.737989325434,2.49415423109109
+199750,"CC#CCn1c(-c2ccc(OC)c(OC)c2)noc1=O
+",[C][C][#C][C][N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][O][C][Ring1][#C][=O],1.5438,0.798523760876,2.54504326791891
+95563,"CC[NH+](CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ncc(C)o1
+",[C][C][NH1+1][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][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1],0.79772,0.831346606256,3.82091848360503
+76730,"CCOC(=O)[C@@H](N)c1ncccc1C
+",[C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C],0.95292,0.738122579818,2.76124519507304
+61134,"CC1=NN(c2ccccc2)C(=O)[C@]1(C)NS(=O)(=O)c1ccc(F)c2ccccc12
+",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@][Ring1][N][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],3.4386,0.699431436059,3.10807397534657
+204563,"CCC[NH2+][C@@H](C)c1cccc(O[C@H](C)CC)c1
+",[C][C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][O][C@H1][Branch1][C][C][C][C][=C][Ring1][O],2.8983,0.767324607181,3.92050975940657
+216322,"Cc1cc([C@H](N)C(F)(F)F)ccc1O
+",[C][C][=C][C][Branch1][=N][C@H1][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O],2.26272,0.739786794213,2.77425288738073
+92558,"CCC1(CC)[C@@H]([NH2+]Cc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC
+",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][Ring1][NH2+1][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring1][#Branch2][C@H1][Branch1][C][C][C@@H1][Ring2][Ring1][Ring1][O][C],1.9493,0.811497621972,4.29877888184552
+240112,"C[C@]12CCC[C@@H]1[C@H]1C(=O)C[C@H]3C[C@H](F)CC[C@@]3(C)[C@@H]1CC2
+",[C][C@][C][C][C][C@@H1][Ring1][Branch1][C@H1][C][=Branch1][C][=O][C][C@H1][C][C@H1][Branch1][C][F][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][=N][C][C][Ring2][Ring1][Ring2],4.9363,0.591678193082,4.41570824388125
+152955,"C[NH+](C)[C@@H]1CC[C@H](NC(=O)Nc2cnn(C(C)(C)C)c2)C1
+",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Ring2][Ring1][C],0.8252,0.785235640112,4.29932325247316
+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
+74336,"Cc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][P][C][C][=C][N][=C][C][=Branch2][Ring1][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][N][N][=Ring1][#C][C][C][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch2],3.42012,0.697113690969,2.50964527367944
+229801,"Cc1ccc(C)c(Oc2cc(-n3ccnc3)ncn2)c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][Ring1][O][=C][Ring2][Ring1][Ring1],3.07144,0.721991511862,2.36371765215536
+219698,"CN(Cc1csc(Br)c1)C[C@H]1CSc2ccccc21
+",[C][N][Branch1][N][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][C@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],4.8319,0.73974863088,3.19490418227604
+242643,"COc1ccc(C)cc1NCc1nnc2n1CCCCC2
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1],2.93362,0.930208447863,2.1808839735217
+170551,"COCCN(CC(=O)[O-])C(=O)c1cccc(N)c1
+",[C][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],-0.8927,0.693322969877,2.55471338517559
+178367,"COc1cc([C@H]2Nc3c(ccc(Cl)c3C)[C@H]3C=CC[C@H]32)ccc1O
+",[C][O][C][=C][C][Branch2][Ring1][#Branch2][C@H1][N][C][=C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C@H1][C][=C][C][C@H1][Ring1][Branch1][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][O],5.18912,0.710579891525,3.44886021279706
+100969,"C[NH+](CC(=O)NCc1ccccc1Cn1cccn1)C1CCCCCC1
+",[C][NH1+1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1],1.7851,0.749527237727,3.57322365350043
+234450,"CCCOc1ncccc1CNC(=O)N(C)Cc1ccc(F)cc1
+",[C][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.3511,0.830565506851,2.08662511168233
+122443,"CCn1cc(C(=O)C(=O)NC[C@](C)(O)c2ccc(F)cc2)cn1
+",[C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][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][=N][Ring2][Ring1][Branch1],1.2487,0.627119558168,2.98270218455253
+57434,"NC(=O)[C@H](NC(=O)c1cccs1)c1cccc(Br)c1
+",[N][C][=Branch1][C][=O][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],2.467,0.897611044505,2.54230963418263
+16970,"CC[C@@H](C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)C[S@@](=O)C2)c1ccccc1
+",[C][C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][P][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][S@@][=Branch1][C][=O][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],3.7755,0.652529652105,3.27658610275494
+12614,"CC[C@](C)([NH3+])CN1CC[NH+](CC2CC2)CC1
+",[C][C][C@][Branch1][C][C][Branch1][C][NH3+1][C][N][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2],-0.9925,0.652622038271,5.38958231549846
+59897,"C[NH+]1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n2)CC1
+",[C][NH1+1][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=N],2.6924,0.638919161159,3.41299025145923
+134229,"Nc1ncc(CN2C(=O)NC3(CCCCC3)C2=O)s1
+",[N][C][=N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][S][Ring2][Ring1][C],1.48,0.810981166991,3.07663662982849
+118626,"COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12
+",[C][O][C][Branch1][Ring1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C@H1][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring2][Ring1][=N],3.8944,0.406019081994,4.11010745557134
+51133,"Cc1ccc(CN(C)C(=O)N[C@H]2CC(=O)N(C3CC3)C2)s1
+",[C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][S][Ring2][Ring1][Ring2],1.96122,0.929406630859,2.96995226164331
+77491,"Cc1c(Cl)cccc1OCC(=O)NNc1ccc(C(C)(C)C)nn1
+",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][#Branch2],3.25802,0.797737377745,2.49499224454946
+102027,"COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2
+",[C][O][C][=C][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][Ring1][S][O][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2],4.5062,0.445693215093,3.12411204851453
+222126,"COc1ccc(OCc2ncc(Cl)n2C)c(CO)c1
+",[C][O][C][=C][C][=C][Branch1][=C][O][C][C][=N][C][=C][Branch1][C][Cl][N][Ring1][=Branch1][C][C][Branch1][Ring1][C][O][=C][Ring1][P],2.1534,0.916057705497,2.3013162875013
+195906,"CC(C)N(C[C@@H]1CCC(=O)N1)C(=O)c1cc(Cl)c[nH]c1=O
+",[C][C][Branch1][C][C][N][Branch1][N][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][C][Ring1][#Branch1][=O],1.1575,0.886082853994,3.21479284519768
+144129,"Cc1ccc([C@](C)([NH3+])c2cscc2Br)cc1F
+",[C][C][=C][C][=C][Branch1][S][C@][Branch1][C][C][Branch1][C][NH3+1][C][=C][S][C][=C][Ring1][Branch1][Br][C][=C][Ring1][#C][F],3.46352,0.859941240954,3.76920075643884
+29044,"CCc1cccc(OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
+",[C][C][C][=C][C][=C][C][Branch2][Ring1][S][O][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][Ring2][Ring1][=Branch2],4.2982,0.464856607054,2.06111856923063
+186726,"C[C@@H](CO)NC(=O)C(=O)Nc1ccccc1COc1ccccc1
+",[C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7011,0.710045874337,2.37686166676458
+9136,"CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCSC(C)(C)C1
+",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2],2.7399,0.738681160354,3.15085850111785
+237539,"COc1cc(OC)cc(C(=O)NC[C@H](c2ccccc2Cl)[NH+](C)C)c1
+",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][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][Ring2][Ring1][#Branch1],1.9728,0.79475310691,3.25191484221306
+187102,"Cn1cc(S(=O)(=O)NC2(c3ccc(F)cc3)CCOCC2)cn1
+",[C][N][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1],1.5434,0.925579801456,2.65569645936436
+234356,"Cc1ccc([C@H](C)OC(=O)c2cc(C)n(C)n2)cc1[N+](=O)[O-]
+",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],2.86314,0.488426718985,2.87143607608525
+140033,"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C[C@@H]1Sc2ccccc2NC1=O
+",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O],3.2486,0.717951184413,2.7779355138081
+83323,"C[C@H](O)C[C@H]1CCCN1C(=O)C[C@@H](C)CC(C)(C)C
+",[C][C@H1][Branch1][C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],3.2107,0.819651491251,3.46490770074785
+26498,"CS(=O)(=O)N1CCN(c2ccc(OC(F)F)cn2)CC1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S],0.7646,0.835537906891,2.2526707604264
+18064,"O=C1N[C@@H](c2cccc(OC(F)(F)F)c2)N2CCCC[C@@H]12
+",[O][=C][N][C@@H1][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][C][C][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][=Branch1],2.5681,0.910450915343,3.22440264587191
+238754,"C[C@H]1C[NH+](C)CCN1C(=O)c1ccc(CN2CCCC2=O)cc1
+",[C][C@H1][C][NH1+1][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N],0.168,0.885963943831,3.82495902507088
+202253,"Cc1ccccc1NC(=O)CN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][C][Ring1][=C][=S],4.59742,0.525831208433,2.05840335669232
+248080,"O=C(Nc1ccccc1)[C@@H]1CC12CCN(C(=O)CSc1ccccn1)CC2
+",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][Ring1][Ring1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S],3.4411,0.789270778948,3.20719987388122
+22000,"COCCn1c(-c2ccccc2C)nc2c(c(=O)c3ccccc3n2C)c1=O
+",[C][O][C][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][Ring2][Ring1][#Branch1][=O],2.87022,0.510685708617,2.33446187767143
+175237,"COc1cc(COC(=O)[C@H]2C[C@@H]2C)ccc1OC(F)F
+",[C][O][C][=C][C][Branch1][=N][C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Ring1][=C][O][C][Branch1][C][F][F],2.9958,0.746346630549,2.79168112243917
+144586,"CCCOc1ccc(-c2nnn(CC(=O)Nc3ccc(C)cc3C)n2)cc1
+",[C][C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1],3.38444,0.680437245457,2.04763385394591
+155327,"CCCCc1ccc(-n2c(C)cc(/C=C3/SC(=O)NC3=O)c2C)cc1
+",[C][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][C][C][=C][C][Branch1][=N][/C][=C][/S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=C][Ring1][=C][C][C][=C][Ring2][Ring1][Branch1],4.76064,0.752899117444,2.34466508233049
+76024,"CC1CCC(N2C[C@@H](C(=O)OC3CCCCC3)CC2=O)CC1
+",[C][C][C][C][C][Branch2][Ring1][Branch2][N][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][=O][C][C][Ring2][Ring1][Branch1],3.2895,0.738822925798,2.81267917535886
+30743,"COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)c3cccc4cccc2c34)c1C
+",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][O][C][=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][=C][Ring2][Ring1][=Branch1][C],3.41444,0.558146440724,2.34082257722263
+244918,"CCCNC(=O)C[NH+]1CCC(NC(=O)N2C[C@@H]3CCCC[C@H]3C2)CC1
+",[C][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][C][Ring2][Ring1][C],0.3915,0.685547127956,4.21300566578848
+10927,"CCOCCO[C@H]1CCN(Cc2cnc3cnccn23)C1
+",[C][C][O][C][C][O][C@H1][C][C][N][Branch1][#C][C][C][=C][N][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C],1.3567,0.728497390469,3.16083527695947
+184160,"Cc1nn(CCNC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C4CC4)nc32)c(C)c1Br
+",[C][C][=N][N][Branch2][Ring2][#Branch2][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=N][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][=N][Br],4.02816,0.536025050332,2.80963502228372
+106099,"COc1ncncc1NC(=O)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
+",[C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][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],3.4395,0.786319969647,2.93063591244717
+26375,"COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1C)S(C)(=O)=O
+",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O],3.35842,0.509590737438,2.80757858185117
+180834,"CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCCc1ccccc1OC)CS2
+",[C][C][C][=C][Branch1][C][C][N][=C][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][S][Ring2][Ring1][Branch1],2.20352,0.771770984941,3.07625656312175
+77099,"O=C(c1cscn1)N1CCC[C@H](Cn2cc(C(=O)N3CCOCC3)nn2)C1
+",[O][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=N][Ring1][=N][C][Ring2][Ring1][Ring2],0.7594,0.777974182352,3.12696807852174
+122725,"CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)N1CCCCC1
+",[C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][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][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],2.8222,0.580184943384,2.36233674556044
+230788,"Cc1cccc2nc(C(=O)N3CCC[C@@H](N4CCN(c5ccc(F)cc5)CC4)C3)cn12
+",[C][C][=C][C][=C][C][=N][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][=C][N][Ring2][Ring1][=C][Ring2][Ring1][#Branch2],3.20862,0.641697280062,2.85294831298329
+125000,"COc1ccc(CNC(=O)NCc2ccccc2OC)c(OC)c1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1],2.7118,0.815096408451,1.8007203605511
+113350,"COc1cc(CNc2cnn(CC(F)(F)F)c2)cc(OC)c1
+",[C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2],3.0747,0.879139411619,2.35665198265964
+249410,"CC(C)[C@@H](Cc1ccc(F)cc1)N[C@H](C)c1nnc(-c2cccs2)o1
+",[C][C][Branch1][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2],4.8551,0.626227932297,3.14626376438003
+231429,"CN(C)c1ccc(/C=C/C[NH+]2CCC3(CC[C@@H](CNC(=O)c4ccco4)O3)CC2)cc1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][/C][=C][/C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=C][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N],2.3853,0.717039498099,4.45085446082573
+46463,"Cc1ncc([C@@H](C)N[C@H](C[C@@H]2CCOC2)c2ccccc2)c(C)n1
+",[C][C][=N][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C@H1][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1],3.91194,0.845462227911,3.45404295920666
+119110,"CC(=O)NCc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)s1
+",[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=N][S][Ring2][Ring1][C],4.9047,0.647971379636,2.20704257017663
+78564,"COc1cccc(Nc2noc3c2CN(C(=O)c2ccc(C(C)C)[nH]c2=O)CC3)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=N][O][C][=C][Ring1][Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][N],3.437,0.656815829013,2.80790353500064
+24159,"O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
+",[O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S],1.3942,0.65540960302,2.21299633385966
+238917,"O=C1COc2ccccc2N1CCC(=O)N(Cc1ccc(F)cc1)C1CC1
+",[O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1],3.1324,0.776661462636,2.20362785993992
+86715,"Cc1noc(C)c1CS(=O)(=O)c1ccc(F)cc1
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.40444,0.802910586,2.09912688596052
+149765,"CC(C)Cc1cc(-c2nccn2Cc2nnc3n2CCC3)n[nH]1
+",[C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=N][NH1][Ring2][Ring1][Ring1],2.0577,0.785680688242,2.92401899226201
+104074,"CCCN(CCC)C(=O)CN1CCOC[C@@H]1C(N)=O
+",[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][Branch1][C][N][=O],-0.1789,0.719385847789,2.92168485468056
+87501,"COC(=O)[C@H](C)NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1
+",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],2.7986,0.8235618171,2.46552767562252
+83690,"Cc1cccc2nc(CSc3nc(-c4ccccc4Br)n[nH]3)cn12
+",[C][C][=C][C][=C][C][=N][C][Branch2][Ring1][Branch1][C][S][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][NH1][Ring1][N][=C][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1],4.48262,0.491070110588,2.69957456223178
+15232,"CC[NH+](Cc1ccncc1)[C@@H]1CCCN(C/C(Cl)=C/c2ccccc2)C1
+",[C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][#C][C][/C][Branch1][C][Cl][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S],3.2307,0.794551426322,4.12727997170708
+140295,"N#Cc1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)/c1=N/C(=O)c1ccc(F)cc1
+",[N][#C][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Ring2][Ring1][#Branch1][=N][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.64378,0.370554887181,2.61519631716861
+246316,"[NH3+]C[C@@H](Cc1nccs1)c1cccc(Cl)c1
+",[NH3+1][C][C@@H1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.3647,0.893746330616,3.49687328539812
+203619,"CCC1(CC)CCN(C(=O)[C@@H]2CC[C@@H](C[NH3+])O2)C1
+",[C][C][C][Branch1][Ring1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1][C][Ring1][S],0.8146,0.821155727968,4.26964147098837
+235886,"C[NH+](C)CC(=O)N1CCN(C(=O)CCCSc2ccccc2)CC1
+",[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],0.3742,0.58362877442,2.84994931982712
+43756,"CCOc1ccc(C[NH2+]Cc2ccc(Cl)o2)cc1OC
+",[C][C][O][C][=C][C][=C][Branch1][=C][C][NH2+1][C][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C][=C][Ring1][#C][O][C],2.6039,0.851820513035,3.12986316381249
+164303,"CC(C)(O)C(=O)N/N=C/c1cc(Cl)ccc1OCc1ccccc1F
+",[C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.2791,0.599803495631,2.29125524955457
+110623,"Cc1cc(N2CCC(N(C)[C@H]3CC[NH+]([C@@H](C)c4ccccc4)C3)CC2)nc(C)n1
+",[C][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C@H1][C][C][NH1+1][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Branch1][=N][C][Branch1][C][C][=N][Ring2][Ring1][N],2.41244,0.845163445786,4.27197801424039
+8541,"Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+](CC(C)C)C(C)C
+",[C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C],1.79102,0.599629461365,3.76384658725731
+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
+33797,"CCCC(=O)NC[C@H]1CCCN(c2nc(C)nc3[nH]ccc23)C1
+",[C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][P][C][=N][C][Branch1][C][C][=N][C][NH1][C][=C][C][Ring1][#Branch2][=Ring1][Branch1][C][Ring1][S],2.39902,0.888620052933,2.95487710962746
+82095,"NC(=O)C[NH+]1CCC(NC(=O)c2ccccc2CCc2ccccc2)CC1
+",[N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],0.7342,0.687338986619,3.0654366127256
+129397,"Cc1cccc2nc(NCC[NH+]3CCCC3)nn12
+",[C][C][=C][C][=C][C][=N][C][Branch1][O][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=N][N][Ring1][P][Ring1][=N],0.12832,0.827044407173,4.02681252323429
+76491,"C[C@H]1CCC[C@H](NC(=O)CCNC(=O)c2ccco2)[C@@H]1C
+",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C@@H1][Ring2][Ring1][Ring1][C],2.3404,0.875700707681,3.04214467752512
+171189,"COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)N2CCCCCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][N],0.7649,0.660857306072,2.97546884696541
+56482,"C[NH2+]CC(=O)N(C)c1ccccn1
+",[C][NH2+1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],-0.7624,0.694436618285,3.45216667308575
+96158,"CCCC1=NN(c2nc3ccccc3s2)C(=O)/C1=C\NC[C@@H]1CCCO1
+",[C][C][C][C][=N][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][/C][Ring1][#C][=C][\N][C][C@@H1][C][C][C][O][Ring1][Branch1],3.4515,0.774302062956,3.20466636605103
+30413,"Cc1c(Cl)cccc1NC(=O)N1C[C@@H]2CCCN2c2ccccc21
+",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],4.66932,0.781515459153,2.66192316587928
+80732,"Cn1cc(CNc2ccc(N3CCOCC3)cn2)c(-c2cccs2)n1
+",[C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Branch2],2.9923,0.754687880152,2.51921568524109
+215060,"O=C(NCC[NH+]1CCCCC1)Nc1ccc(F)cc1
+",[O][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.016,0.758741517996,3.3126229295385
+138909,"Cc1cc(CNC(=O)N[C@@H]2CC(=O)N(C3CC3)C2)ccc1F
+",[C][C][=C][C][Branch2][Ring1][=Branch2][C][N][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][Ring2][Ring1][Ring2][F],1.69662,0.896262145331,2.67321886190183
+138408,"Cc1cnn(CCC(=O)NCCCN2C[C@@H](C)O[C@H](C)C2)c1
+",[C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=Ring2][Ring1][Branch1],1.19712,0.778429693967,3.09558975950331
+2427,"Cc1ccc(C(=O)NNc2cccc(C(F)(F)F)c2)cc1F
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][F],3.90982,0.644194687246,1.98134797257137
+190877,"COC(=O)c1cc(C)nn1-c1nnc(C)c([O-])n1
+",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][N][=C][Branch1][C][C][C][Branch1][C][O-1][=N][Ring1][Branch2],-0.46566,0.68694024607,3.19884211359003
+203196,"C[C@H]([NH+](C)CCC(=O)[O-])C1(C)CC1
+",[C][C@H1][Branch1][N][NH1+1][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Ring1][Ring2],-1.1703,0.617972146031,5.51781043836193
+181254,"N#Cc1ccc(Cl)c(NC(=O)NC[C@H](O)CN2CCOCC2)c1
+",[N][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],1.02628,0.754871540344,2.70020118708846
+55444,"CCCN(CCC)C(=O)CCc1c[nH]c2ccccc12
+",[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.7491,0.794645060343,2.02048988446026
+50122,"Nc1cc(Cl)cc(Cl)c1NC(=O)CCN1CCOCC1=O
+",[N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=O],1.763,0.82921505007,2.44306457533933
+201227,"CCCNC(=O)C1CCN(c2ncccc2NC(=O)c2ccc(C)s2)CC1
+",[C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],3.44642,0.780618555962,2.22961906873113
+120198,"Cc1ccc(CNC(=O)Nc2ccn(C)n2)cc1F
+",[C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring1][P][F],2.18932,0.893096702626,2.07213109156516
+184352,"O=C(Nc1nc2c(s1)CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2)c1cnccn1
+",[O][=C][Branch2][Ring2][#Branch2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][C][=C][N][=C][C][=N][Ring1][=Branch1],2.2106,0.67293250718,2.64138574703717
+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
+140955,"O=C1Cc2cc(NC(=O)c3ccc(Oc4ccccc4)cc3)ccc2N1
+",[O][=C][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][=Branch2],4.2258,0.714532553705,1.88220054209524
+111034,"CC[C@@H]([NH2+][C@@H](C)c1ccc(F)cn1)c1c(C)noc1C
+",[C][C][C@@H1][Branch1][P][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],2.60124,0.911776701215,4.27841515507321
+57916,"COC[C@H](NC(=O)CC1(O)CCCCC1)c1ccc(F)c(F)c1
+",[C][O][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.8538,0.838370214027,2.94101495927781
+28170,"Nc1cc(C(=O)[O-])[nH+]c2ccc(F)cc12
+",[N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=NH1+1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][=C][Ring1][#Branch1],-0.2613,0.721305028239,4.09801942274388
+120562,"Cc1ccc(CCC(=O)NCC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][O][C][=C][Ring2][Ring1][=Branch2],1.81832,0.747100744994,2.76822669454328
+153949,"O=C(NCc1ccc(F)cc1)C1CN(C(=O)c2cccs2)C1
+",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O],2.2756,0.941894484026,1.9492930842339
+61793,"c1ccc(-c2nnc(OC[C@@H]3CCCO3)c3ccccc23)cc1
+",[C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],3.8546,0.710747338621,2.53906023519754
+149162,"CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[NH+](C)C4)N2)ccc1OC(=O)c1cccs1
+",[C][C][O][C][=C][C][Branch2][Ring1][N][C@@H1][N][=C][Branch1][C][O][C][=C][Branch1][#C][S][C][=C][Ring1][Branch1][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],3.4272,0.384999564991,4.51307946632216
+72301,"CN(CC[NH+]1CCCC1)C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
+",[C][N][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][NH1+1][=C][NH1][C][=Ring1][Branch1][C][N][Ring1][=Branch2],-2.0198,0.632572119566,5.72147775225244
+96320,"NC(=O)c1ccc(N2CC[NH+](C[C@@H]3C[C@@H]3c3ccccc3)CC2)cc1
+",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][NH1+1][Branch1][#C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1],1.2941,0.87440713447,3.8568456815946
+20649,"Cc1nn2cccnc2c1C(=O)NC[C@H]1CCC[C@@H]1O
+",[C][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O],0.92852,0.885240461558,3.23788287682514
+96993,"CCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2-n2cnnn2)cc1
+",[C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],2.833,0.6819191686,2.22340871311446
+47645,"COCc1nc(C[NH+](C)Cc2ccc(C)o2)cs1
+",[C][O][C][C][=N][C][Branch1][P][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][S][Ring1][#C],1.40582,0.868879346942,4.08953840641354
+203044,"COC(=O)[C@@]1([NH2+]C(C)C)CCC[C@@H]1CC[NH+]1CCCCC1
+",[C][O][C][=Branch1][C][=O][C@@][Branch1][#Branch1][NH2+1][C][Branch1][C][C][C][C][C][C][C@@H1][Ring1][=Branch2][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],0.129,0.702890504831,5.51206183752771
+68166,"COc1ccc2c(c1)CC/C(=C/c1csc(N(C(C)=O)c3ccc(F)cc3F)n1)C2=O
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][/C][=Branch2][Ring1][S][=C][/C][=C][S][C][Branch2][Ring1][Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring1][P][C][Ring2][Ring1][=Branch2][=O],5.327,0.497429494592,2.74905224471646
+28428,"CCCN[C@@]1(C#N)CCC[C@H](n2cc[nH+]c2C(C)C)C1
+",[C][C][C][N][C@@][Branch1][Ring1][C][#N][C][C][C][C@H1][Branch1][=N][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][S],2.80268,0.892357924481,4.68401418104723
+57918,"Cc1cc(C(=O)N2C[C@H](C)OC[C@@H]2C)c(C)n1Cc1ccccc1
+",[C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch1][C][=C][Branch1][C][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.40264,0.848909275076,2.93153134956053
+234030,"CSc1ccc(/C=C/C(=O)Nc2cc(F)ccc2F)cc1
+",[C][S][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1],4.3386,0.644217049916,1.99838547180114
+237160,"CC(C)c1nc([C@H](C)N[C@@H](C)c2cncc(F)c2)cs1
+",[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][S][Ring1][P],4.2124,0.861278083554,3.37840508514314
+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
+54463,"Cc1cccc(C)c1NC(=O)C[NH2+][C@H](C)Cn1cnc(C)c1C
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH2+1][C@H1][Branch1][C][C][C][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C],1.70738,0.858897099501,3.61350218455253
+167539,"COc1cc(OC)cc(C(=O)N[C@@H](C(=O)N[C@@H]2CCC[C@H](C)C2)C(C)C)c1
+",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2],3.1531,0.755786875924,3.03267118891582
+33698,"CCC[NH2+][C@@H](c1occc1C)[C@@H](C)c1ccccn1
+",[C][C][C][NH2+1][C@@H1][Branch1][=Branch2][C][O][C][=C][C][=Ring1][Branch1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.80122,0.861025263865,4.25802452698251
+220409,"CC(C)C[C@H](NC(=O)[C@](C)(N)C(F)(F)F)C(=O)[O-]
+",[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O-1],-0.4531,0.733247735548,3.96464065979956
+78847,"C[C@H]1C[C@H](C)C[NH+](CCCCNC(=O)N(C)Cc2ccccc2F)C1
+",[C][C@H1][C][C@H1][Branch1][C][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Branch2],2.3081,0.728832353484,4.07518484161266
+62764,"CCO[C@@H]1C[C@H](NC(=O)C(=O)Nc2cccc3cnccc23)C12CCCC2
+",[C][C][O][C@@H1][C][C@H1][Branch2][Ring1][=Branch2][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][Ring2][Ring1][Ring2][C][C][C][C][Ring1][Branch1],3.0273,0.805332653917,3.84188804816804
+207279,"Cc1n[nH]c(-c2cccc(CNC(=O)[C@H]3CC=CCC3)c2)n1
+",[C][C][=N][NH1][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][=C][Ring1][S][=N][Ring2][Ring1][Branch1],2.75262,0.84765009753,3.06470407233689
+21570,"Cc1cc(C)c2oc([C@H]3CCCC[C@H]3C(=O)[O-])nc2c1
+",[C][C][=C][C][Branch1][C][C][=C][O][C][Branch1][=C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][C][Ring1][=C][=C][Ring2][Ring1][Ring1],2.46834,0.841369706189,3.63823890632196
+52808,"Cc1ccccc1CN(C)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1],3.81372,0.661905758829,2.74117410921538
+77908,"CC(C)(C)NC(=O)CNc1ccccc1F
+",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.1523,0.828485927002,1.83919856479377
+116022,"COc1ccc(Br)cc1N[C@@H](C)c1nc(C(C)C)no1
+",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2],4.1372,0.852545026332,2.79468348169541
+132894,"Cc1cnn(C[C@H]2CCCN2c2ncccc2C#N)c1
+",[C][C][C][=N][N][Branch2][Ring1][Ring1][C][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Ring2][Ring1][Ring1],2.1272,0.857663655248,3.06017775225244
+14242,"COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N3CCCCC3)[C@H](O)[C@H]2[C@@H]1C
+",[C][O][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@][Branch1][C][C][C][C][C@@H1][Branch1][P][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring1][=Branch1][C],2.9796,0.682892226276,4.14754654484752
+9274,"C=CCN(c1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
+",[C][=C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C],3.28452,0.453855977113,2.18479471802878
+244832,"COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)cc1F
+",[C][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],1.5373,0.787873983397,2.51316910947981
+170354,"Cc1ccsc1CC[NH2+]C[C@@]1(O)CCCN(CC2CCCCC2)C1=O
+",[C][C][C][=C][S][C][=Ring1][Branch1][C][C][NH2+1][C][C@@][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][=O],2.09622,0.730172837344,3.86389853786523
+49170,"CCSc1cncc(Sc2nnc([C@H]3CCC[NH2+]C3)n2C(C)C)n1
+",[C][C][S][C][=C][N][=C][C][Branch2][Ring1][Branch2][S][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][N][Ring1][O][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1],2.353,0.793136425603,4.37452985484249
+76691,"CC(C)[C@@H]1C(=O)NCCN1c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
+",[C][C][Branch1][C][C][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1],0.9591,0.654445064396,3.30533691703317
+182474,"Nc1nc(C[NH+]2CCCCCCC2)nc2ccccc12
+",[N][C][=N][C][Branch1][N][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],1.561,0.879290247621,3.45479793359222
+171535,"C[C@@H]1CCCCN1S(=O)(=O)CCNS(=O)(=O)c1ccc2oc(=O)ccc2c1
+",[C][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O],1.2755,0.720642830155,2.90822226352661
+163576,"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
+32090,"C[C@H]1C[C@H](C)CCN1C(=O)NCCCOCC1CCOCC1
+",[C][C@H1][C][C@H1][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][O][C][C][Ring1][=Branch1],2.6497,0.764447820185,3.19682091866673
+221829,"Cc1ccc(OCCc2ccsc2)c(C[NH2+]C(C)C)n1
+",[C][C][=C][C][=C][Branch1][O][O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][Branch2][C][NH2+1][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1],2.54482,0.849637155763,3.25334170632261
+221584,"Cc1ccc(-c2c(C)sc3nc(CN4CCN(c5ccc(O)cc5)CC4)[nH]c(=O)c23)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][#C][C][=C][Branch1][C][C][S][C][N][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C],4.29624,0.469013898553,2.38284635778055
+177698,"O=C(Nc1ccccn1)c1c(-n2cnnn2)sc2c1CCC2
+",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][C][Ring1][Branch1],1.8598,0.802748598976,2.57005306132877
+85165,"Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1F
+",[C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][N][=C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][Ring1][S][=O][C][=C][Ring2][Ring1][O][F],2.78332,0.572780086982,2.33917655379139
+155657,"Cc1oc(-c2ccccc2)nc1COC(=O)c1cncc(Br)c1
+",[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],4.16452,0.61776434516,2.17426075199481
+160174,"COCC[NH+](CC(=O)N1CCCCCC1)CC(C)C
+",[C][O][C][C][NH1+1][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Branch1][C][C][C],0.5763,0.748712187858,3.86364809572109
+115177,"COc1ccc(C[NH+](C)Cc2ccc(Cl)c(F)c2)c(O)c1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Ring1],2.4082,0.889260591436,3.55524828286346
+132288,"O=C(NCc1cc[nH]n1)c1csc(-c2cccs2)n1
+",[O][=C][Branch1][#Branch2][N][C][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2],2.5247,0.774174124929,2.83338740506298
+111126,"CCN1CCCNc2cc(Cl)c(Cl)cc21
+",[C][C][N][C][C][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][=N],3.6353,0.790966511627,2.47252872319952
+216878,"Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(Cn4ccccc4=O)cc3)CC2=O)c1C
+",[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=N][C],3.50504,0.677602290144,2.62286848780847
+247861,"COc1ccc(S(=O)(=O)N2CCC(OCC(C)C)CC2)cc1C
+",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C],2.82932,0.792800006936,2.13572438835845
+73794,"C#CC[C@@H](O)c1cncc(Br)c1
+",[C][#C][C][C@@H1][Branch1][C][O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],1.9008,0.785720100852,3.32963344351601
+83121,"N#CC1=C(N)N(c2sc3c(c2C#N)CCCCC3)C2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1
+",[N][#C][C][=C][Branch1][C][N][N][Branch2][Ring1][Ring1][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][C][Ring1][#Branch2][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C@H1][Ring2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],5.10166,0.348040749795,3.44325489594645
+35678,"CC[C@@H]1CCC[C@@]2(C[NH+]=C(N)N2c2ccc(F)cc2)C1
+",[C][C][C@@H1][C][C][C][C@@][Branch2][Ring1][Branch1][C][NH1+1][=C][Branch1][C][N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C],1.38,0.865984987601,4.50482805300766
+201595,"O=C(CN1C(=O)c2ccccc2C1=O)OCc1nnc(-c2ccc(Br)cc2)o1
+",[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][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][N],2.8385,0.439267499744,2.20092716004728
+44626,"COc1ccc2cc(C(=O)Nc3ccc(Cl)cc3C)c(C)nc2c1
+",[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],4.76594,0.714094702096,1.90009158699806
+243961,"Cc1ccc(C(=O)NC2CCN(C(=O)[C@@H](C)c3ccsc3)CC2)s1
+",[C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][#C][S][Ring2][Ring1][#Branch1],3.64252,0.878897777861,2.91509017355191
+174233,"CCN(CC)C(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][P],3.29258,0.902287665555,1.87571202327819
+131828,"O=C(C[C@H]1CCCN1C(=O)Cc1ccc[nH]1)c1cccs1
+",[O][=C][Branch2][Ring1][Branch1][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],2.8827,0.856650009217,3.07723698138936
+105515,"CC(C)NS(=O)(=O)[C@@H]1CCN(C(=O)C[C@H](O)c2cccc(F)c2)C1
+",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P],1.1779,0.809345730392,3.28606057679712
+147350,"Cc1cc(N/C=C2\C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)no1
+",[C][C][=C][C][Branch2][Ring2][=C][N][/C][=C][\C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2][=N][O][Ring2][Ring1][S],4.11302,0.441447970477,2.63589626807018
+45234,"Cc1nc(NCCc2nc(C)c(C)s2)ccc1I
+",[C][C][=N][C][Branch1][P][N][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][C][=C][Ring1][S][I],3.72256,0.807007381447,2.66536619522268
+147016,"COC(=O)c1c(CC(=O)Nc2ccccn2)[nH]c(C(C)=O)c1C
+",[C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][C][C],1.88852,0.651906322979,2.36609581692988
+102277,"CCSCCN1CCO[C@@H](c2ccc(F)c(Cl)c2)C1
+",[C][C][S][C][C][N][C][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C],3.6055,0.751709905038,2.89035970675157
+179875,"CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[NH+](Cc1ccccc1-c1ccco1)CC2
+",[C][C][Branch1][C][C][C@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][N][=C][N][Ring1][Branch1][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring1],1.4256,0.580842943258,4.3418264898576
+185423,"O=C(Cc1csc(-c2cccc(F)c2)n1)NCCCC(=O)N1Cc2ccccc2C1
+",[O][=C][Branch2][Ring1][=Branch1][C][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N][N][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],3.9305,0.566239149283,2.301928674648
+114939,"CS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCCNC2=O)C1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][C][Ring1][P],-0.5571,0.759163760075,3.07042026489812
+132618,"CCOC(=O)c1cnn([C@H]2CCCN(C(=O)[C@@H]3Cc4cc(C)c(C)cc4O3)C2)c1
+",[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring2][Ring2][C@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][Ring1][O][C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2],2.84384,0.736712017263,3.37287202467903
+236388,"O=C1CN(C(=O)c2cc3ccccc3cc2O)[C@H]2CCCC[C@H]2N1
+",[O][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Ring2][Ring1][#Branch1],2.4286,0.846198267167,3.10388631386942
+29155,"O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccccc1[N-]S(=O)(=O)c1ccccc1
+",[O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][O][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.6714,0.450386583941,2.98191293437163
+229048,"Cc1cc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)on1
+",[C][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][=C][C][O][N][=Ring2][Ring1][#Branch1],3.75036,0.759137502064,2.19354945152159
+41127,"Cc1ccc([C@H](CNC(=O)c2cc3ccccc3nc2N2CCCC2)[NH+]2CCCC2)o1
+",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1][O][Ring2][Ring1][=C],2.88622,0.63987314712,3.81336129692243
+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
+188721,"CC(C)c1ccc(NC(=O)[C@H]2CCC(=O)N2)cc1
+",[C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][#C],2.0271,0.86109120118,2.38738249691128
+43436,"CCn1nc(C)c(NC(=O)NCC2([C@H](O)c3ccccc3)CC2)c1C
+",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=C][Ring2][Ring1][=Branch1][C],3.15514,0.743885501721,3.03895497599232
+169434,"Cc1c(NC(=O)c2ccco2)cccc1C(=O)N1CCc2sccc2C1
+",[C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][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],4.10032,0.730520724697,2.23105718177135
+235793,"CC(C)[C@H](C)[NH2+]C[C@@H](c1cccc(Cl)c1)N1CCOCC1
+",[C][C][Branch1][C][C][C@H1][Branch1][C][C][NH2+1][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],2.3212,0.874584401062,3.76685975147817
+78111,"CCc1ccc(C[NH+]2CCC(Oc3ccccc3OC)(C(=O)[O-])CC2)nc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][#C][C][NH1+1][C][C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C][N][=C][Ring2][Ring1][=Branch2],0.399,0.780126866132,3.77109699080905
+18936,"C[NH+](C)CCN(Cc1ccccc1)C(=O)Nc1nc2ccccc2s1
+",[C][NH1+1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.4749,0.713106309418,2.7950146977151
+181141,"Cc1noc(C)c1CC(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][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],3.22374,0.742099920205,2.80493174172912
+55569,"COC[C@@H](C)Cn1c(CCCl)nc2cc(Br)cnc21
+",[C][O][C][C@@H1][Branch1][C][C][C][N][C][Branch1][Ring2][C][C][Cl][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][Ring1][=N],3.2576,0.741503476073,3.17018568643226
+220529,"CC(=O)c1c(C)[nH]c(C(=O)Nc2nnc(-c3ccccc3Cl)s2)c1C
+",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][N][=C][Ring2][Ring1][Branch1][C],4.25834,0.64063431176,2.31793819269838
+71394,"C[NH2+][C@H](c1cc(OC)cc(OC)c1)c1ccccc1F
+",[C][NH2+1][C@H1][Branch1][P][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.1255,0.911060586097,3.21175732784926
+141169,"CC[C@@H](C)CN(C)c1cccc(F)c1C(N)=[NH2+]
+",[C][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][N][=NH2+1],0.7724,0.597692561443,3.4691850373753
+70853,"CCCCN(C)C(=O)[C@@H](C[NH3+])CC(C)C
+",[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][NH3+1][C][C][Branch1][C][C][C],1.1491,0.688833777056,3.50576873410197
+16491,"O=S(=O)(c1ccccc1)N1CCC[NH+](Cc2ccc(-c3cccnc3)o2)CC1
+",[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring2][Ring1][Ring1],1.8211,0.71686274692,3.6039049870642
+152784,"CCC[NH2+][C@@]1(C(=O)OCC)CCC[C@H](n2cc[nH+]c2C)C1
+",[C][C][C][NH2+1][C@@][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][C@H1][Branch1][=Branch2][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Ring1][P],1.00102,0.807193645079,5.3113254620388
+88130,"N#Cc1cc(NC(=O)N2CCc3ccc(O)cc3C2)ccc1F
+",[N][#C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][F],2.99318,0.841059630695,2.25305030551821
+195169,"C[C@@H](c1ncc(C(C)(C)C)o1)[S@](=O)Cc1cccc2ccccc12
+",[C][C@@H1][Branch2][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][S@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],5.1352,0.63425895712,3.53044776747097
+48615,"C[C@@H](CNC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)Sc1ccccc1
+",[C][C@@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3942,0.631522611488,3.00491551110938
+1934,"CCN(C)C(=O)c1cccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)c1
+",[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C@H1][Ring1][=C][C][O][C][C][O][Ring1][#Branch2][=C][Ring2][Ring1][O],4.5785,0.659374191704,3.61605962586204
+74425,"CCC[C@@H]1C[C@@H]1NC(=O)Nc1cnn(C(C)(C)C)c1
+",[C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2],2.9482,0.869920570431,3.44824198260381
+15333,"CCn1cc(CNC(=O)c2c(N)cnn2CC)cn1
+",[C][C][N][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=N][N][Ring1][=Branch1][C][C][C][=N][Ring1][P],0.6316,0.841731642015,2.50416766631117
+41996,"CCS[C@@H]1CCCC[C@H]1NC(=O)NCc1ncc(-c2ccccc2)o1
+",[C][C][S][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O],4.2051,0.778716882705,3.23105642975055
+238563,"COC(=O)COc1cccc([N-]S(=O)(=O)c2c(Cl)nc3ccccn23)c1
+",[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],2.9336,0.590226492431,3.25335678134986
+54957,"COc1cc(CN2C[C@@H](C)C[C@H]([NH3+])C2)ccc1OC(F)F
+",[C][O][C][=C][C][Branch1][S][C][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][Branch2][=C][C][=C][Ring1][#C][O][C][Branch1][C][F][F],1.7489,0.907967853308,3.50376907126417
+192628,"CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc(OCC(F)(F)F)nc1
+",[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][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N],2.4525,0.806313449587,3.3215748454027
+84608,"COc1cccc(CN(C(=O)c2oc3ccc(C)cc3c2C)[C@H]2CCS(=O)(=O)C2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][N],3.88774,0.597329289275,2.86073094981139
+150614,"CC1(C)C[C@H]([NH2+]C(C)(C)C(N)=O)C(C)(C)O1
+",[C][C][Branch1][C][C][C][C@H1][Branch1][=C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#C],0.1598,0.742188524723,4.58765462319077
+164874,"CN1C(=O)[C@](CC(=O)N2CC=CCC2)(Cc2ccccc2)c2ccccc21
+",[C][N][C][=Branch1][C][=O][C@][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][=C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],3.3221,0.770951371925,3.08248583749111
+8589,"COc1ccc2c(c1OC)OC(=O)[C@@H](CC(=O)N[C@@H](C)Cc1c[nH]c3ccccc13)[C@@H]2C
+",[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring2][Ring1][#Branch2][C],3.9613,0.417394582902,3.64544788423465
+110465,"O=C(NCCCO)Nc1cc(N2CCCC2=O)ccc1Cl
+",[O][=C][Branch1][=Branch1][N][C][C][C][O][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl],1.9707,0.731104366097,2.09210515889371
+248767,"CSc1ccc(CN(C)C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1
+",[C][S][C][=C][C][=C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch2],4.4209,0.709315820448,2.00412264014859
+1981,"N=C1N=C(c2ccccc2)/C(=N/Nc2ccc(F)cc2)S1
+",[N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch1][=C][=N][/N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Ring2],3.72197,0.824281477309,2.48862722698955
+114298,"CCn1nc(C)c(Cl)c1C[C@H]([NH3+])c1ncc(Cl)cc1Cl
+",[C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C@H1][Branch1][C][NH3+1][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.09232,0.922174675488,3.66097271246464
+98843,"CC12C[C@@H](CO)C(C)(c3ccccc31)c1ccccc12
+",[C][C][C][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],3.6242,0.812233921263,3.94440619065948
+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
+9103,"Cc1cc(CCNC(=O)[C@@H]2CCC[NH+](C)C2)on1
+",[C][C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][O][N][=Ring1][P],-0.43358,0.793073856057,4.29842132619199
+231415,"O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)CCCn2cncn2)C1
+",[O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][S],3.4316,0.580330913253,3.03136801274846
+10441,"O=C(NNC(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccncc1
+",[O][=C][Branch2][Ring1][=N][N][N][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][C][=N][C][=C][Ring1][=Branch1],2.0017,0.626141229489,1.9923310279252
+205514,"Cc1ccc(Br)c(NC(=O)C(C)(C)F)c1
+",[C][C][=C][C][=C][Branch1][C][Br][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][=C][Ring1][=C],3.44412,0.860408882764,2.24799229040155
+44308,"O=C1[C@H](Nc2ncc(Br)cn2)CCCN1Cc1ccccc1
+",[O][=C][C@H1][Branch1][=N][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][C][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8422,0.903551751064,2.66650166849073
+117258,"COc1cc(N2CCC[NH2+]CC2)ccc1Cl
+",[C][O][C][=C][C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][Cl],1.1221,0.851957166581,3.23717121782325
+187669,"CCC(C)(C)C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1
+",[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Branch1][C][C][S][Ring1][S],5.09462,0.754127996762,2.37475611759949
+223678,"COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1
+",[C][O][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][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2],1.6054,0.625793988391,2.3735818127215
+192029,"Cc1cc(C)c(O)c(C(=O)Nc2ccc(F)cc2[N-]S(C)(=O)=O)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N-1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],3.36524,0.865499997069,3.0023902559131
+56711,"CCc1n[nH]c(C(=O)N(C)[C@H]2COC[C@H]2C(=O)[O-])n1
+",[C][C][C][=N][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][O][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][P],-1.796,0.731442537132,4.2247822192902
+193491,"CCCCc1nc2ncccc2o1
+",[C][C][C][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],2.5654,0.719427612934,2.30037132895619
+12241,"C[C@@H](C(=O)N1CCCC1)N1CCN([C@@H]2CCN(CC(F)(F)F)C2=O)CC1
+",[C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Ring2][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][C][C][Ring1][P],0.7781,0.739653125981,3.28618007292166
+128181,"COC(=O)CC1CC[NH+](Cc2oc(C)cc(=O)c2[O-])CC1
+",[C][O][C][=Branch1][C][=O][C][C][C][C][NH1+1][Branch1][P][C][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=Ring1][Branch2][O-1][C][C][Ring1][S],-0.62018,0.780069722444,4.35117677693084
+85561,"COc1ccccc1C[C@@H](C)NCc1cc(C(N)=O)cs1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2],2.5764,0.824150167451,2.68359336671007
+221868,"CCn1cnnc1CNC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
+",[C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],2.221,0.764267365916,2.95379076652698
+192464,"CCc1nc(SCC(=O)N2CCOCC2)c(C#N)c2c1CCCC2
+",[C][C][C][=N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][C][C][C][C][C][Ring1][=Branch1],2.34538,0.784636068226,2.61481875716728
+37427,"Cc1nnc(NC(=O)N[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)s1
+",[C][C][=N][N][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][N],2.83302,0.628719777839,2.83400673201426
+54147,"COc1ccc([C@@H](CNC(=O)c2cc(C3CC3)on2)N2CCOCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][P][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],2.3639,0.805846746144,2.79731187299407
+245291,"O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCO[C@H](c2cccc(C(F)(F)F)c2)C1
+",[O][=C][Branch1][O][C@@H1][C][C@@H1][Ring1][Ring1][N+1][=Branch1][C][=O][O-1][N][C][C][O][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S],2.2705,0.624100184263,3.57094873603853
+77677,"CC(C)c1nc2sc3c(NCCCO)ncnc3c2c2c1CCCC2
+",[C][C][Branch1][C][C][C][=N][C][S][C][=C][Branch1][=Branch1][N][C][C][C][O][N][=C][N][=C][Ring1][O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C][C][C][C][Ring1][=Branch1],4.036,0.65093679169,2.79084354386895
+43767,"C#CCN1CCN(C(=O)C[NH+](C)[C@H](C)c2ccncc2)CC1
+",[C][#C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],-0.5653,0.771420436393,4.09389075205914
+87703,"O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)CCc1ccc(Cl)cc1Cl
+",[O][=C][Branch1][C][O-1][C@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],0.6377,0.893918875689,3.35657264518571
+56940,"CCC(=O)N1N=C(c2ccc([N-]S(C)(=O)=O)cc2)C[C@@H]1c1ccc2ncccc2c1
+",[C][C][C][=Branch1][C][=O][N][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N-1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C@@H1][Ring1][S][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.2873,0.588958739464,3.59989619868017
+67079,"O=[N+]([O-])c1ccc2c(c1)=[NH+][C@@H](C(F)(F)F)[NH+]=2
+",[O][=N+1][Branch1][C][O-1][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=NH1+1][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1+1][=Ring1][#Branch2],-3.1028,0.412720085692,4.94337390762726
+33170,"CC(=O)Nc1nc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cs1
+",[C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][S][Ring2][Ring1][Ring1],1.66,0.887770574028,3.39169851423257
+140511,"C[C@@H](C(=O)Nc1ncccn1)N1CCC[C@@H](C[NH+]2CCCC[C@H]2C)C1
+",[C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][O][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][=C],0.9729,0.846083201917,4.46256739602651
+36577,"CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)C1
+",[C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Branch2],3.2831,0.750237907265,2.29732313609211
+16644,"O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(-c2nc3ccccc3n2C(F)F)cc1
+",[O][=C][Branch1][C][O-1][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][F][F][C][=C][Ring2][Ring1][C],3.9175,0.430557472599,3.59472183493599
+32336,"CCC(CC)c1nnc(NC(=O)CNC(=O)NC)s1
+",[C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][S][Ring1][=C],1.3092,0.742201975293,2.48483977192688
+22263,"CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H](C)c1ccncc1
+",[C][C][S@][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.5216,0.873169871399,3.73225651455524
+135285,"C[C@H]1C[C@](C[NH3+])(N2CCCOCC2)CS1
+",[C][C@H1][C][C@][Branch1][Ring1][C][NH3+1][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][#Branch1][C][S][Ring1][=C],0.2148,0.756953186795,4.59684519600073
+100341,"Cc1ccc(S(=O)(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],1.52662,0.92094821408,2.96949564394145
+87405,"COc1ccc2cc(CNc3ccccc3)c(=O)[nH]c2c1
+",[C][O][C][=C][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1],3.1488,0.761019456891,1.85950566330733
+213764,"NC1=[NH+]C[C@@H](c2ccc3c(c2)OCCCO3)N1CC1CC1
+",[N][C][=NH1+1][C][C@@H1][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][Ring1][S][C][C][C][C][Ring1][Ring1],0.0099,0.845896126972,3.74914316045619
+92240,"CC1CCN(C(=O)C2CC[NH+](Cc3cccc4c3OCCCO4)CC2)CC1
+",[C][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2],1.9013,0.885500684964,3.42756335229567
+88044,"Cc1ccc(NC(=O)c2ccccc2C)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1
+",[C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S][O][C][C][=C][C][=Branch1][C][=O][N][C][Branch1][O][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=N][Ring1][=N],3.92004,0.483026954985,2.61216481931901
+235248,"CN(C(=O)NCCSCC(C)(C)O)C1CCCCCCC1
+",[C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][S][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][C][C][C][C][C][Ring1][Branch2],3.2448,0.727850765421,2.57610462838973
+197959,"Cc1noc(C)c1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O],1.47264,0.731613102622,2.55877977297383
+201940,"O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])[O-])c1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O-1][=C][Ring1][O],-0.1037,0.439889425022,3.43487673953829
+145969,"NC(=O)[C@H]1CCCN(C(=O)c2cc(F)cc(F)c2)C1
+",[N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S],1.3023,0.8883498491,2.43829432213619
+177116,"SC/C=C/COCc1ccccc1
+",[S][C][/C][=C][/C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6892,0.428732275588,2.41457294838939
+90982,"O=C(CCCn1ccnn1)Nc1cc(Cl)ccc1C(=O)N1CCCCC1
+",[O][=C][Branch1][O][C][C][C][N][C][=C][N][=N][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],2.9765,0.832909645106,2.2626190279252
+69047,"O=C1CC[C@@H](C(=O)N2CCCN(Cc3ccccc3)c3ccccc32)N1
+",[O][=C][C][C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][N][Ring2][Ring1][=Branch2],2.7085,0.922682151871,2.69704632556521
+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
+241824,"CN(CC[C@H]1CCCC1=O)C1CC[NH2+]CC1
+",[C][N][Branch1][O][C][C][C@H1][C][C][C][C][Ring1][Branch1][=O][C][C][C][NH2+1][C][C][Ring1][=Branch1],0.4033,0.768184898133,4.41069535897672
+40815,"Cc1ccc2nc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)sc2c1
+",[C][C][=C][C][=C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][Cl][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],5.00454,0.519180422157,2.12758998842416
+167430,"CCO[C@@H](C)c1nc(CN(C)c2cc(C)c3ccccc3[nH+]2)cs1
+",[C][C][O][C@@H1][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][O][=C][S][Ring2][Ring1][Ring1],4.15272,0.649264831077,3.95825940432114
+228848,"C=CC[NH+](CC(=O)[O-])[C@H]1CC[C@H](C)C1
+",[C][=C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1],-1.0042,0.603399941977,5.70640008785474
+45430,"N#Cc1ccc2nc(N3CCC[C@H](CNC(=O)c4ccccc4)C3)ccc2c1
+",[N][#C][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],3.75288,0.737165333597,2.59406783884656
+243919,"COCCn1c([O-])c(C(=O)c2cc(Cl)c(OC)c(Cl)c2)c(C)c(C#N)c1=O
+",[C][O][C][C][N][C][Branch1][C][O-1][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][=Branch1][=O],2.2948,0.678403255497,2.95056442337648
+100498,"CCN(C(=O)/C=C/c1ccc2ccccc2n1)[C@@H](C)C(C)C
+",[C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C@@H1][Branch1][C][C][C][Branch1][C][C][C],4.141,0.747058031469,2.84556261978329
+132040,"Nc1c(Cl)cc(-c2nn(C3CC[NH+](CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2
+",[N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring2][Ring1][C][=N][N][Branch2][Ring1][Branch1][C][C][C][NH1+1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O][O][C][C][O][Ring1][=Branch1],1.9726,0.571566246031,3.80598159351256
+227130,"C[C@@]1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NC2CCCCC2)C1
+",[C][C@@][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2],3.5863,0.823938253823,2.72304941237776
+29591,"Cc1ccc(C)c(/C=C/C(=O)c2cc3ccccc3oc2=O)c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1],4.30594,0.394441102873,2.17223137060697
+223730,"O=C(NCC1CC[NH2+]CC1)c1ccc([C@@H]2CC[NH2+]C2)cc1
+",[O][=C][Branch1][O][N][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C][=C][Ring1][O],-0.5595,0.711500697682,4.48931790723242
+36863,"C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1
+",[C][C@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.9942,0.883144642681,2.0201894707064
+86198,"C[C@H](NC(=O)c1c[nH]c2cccc(F)c12)C(=O)N1CCc2ccccc21
+",[C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.0146,0.753653206908,2.74822923397969
+155622,"CNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccc(OC)c(Cl)c1
+",[C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2],4.1969,0.52869483051,2.16581948410523
+203383,"Cc1c(Cl)cccc1NC(=O)C(=O)NCc1ncn(C)n1
+",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1],1.03182,0.840435738413,2.46358314297859
+68473,"Cc1ccc(COc2ccc(Br)cc2/C=C(\C#N)C(N)=O)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][/C][=C][Branch1][Ring1][\C][#N][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][=Branch1],3.7288,0.624497087174,2.15032559028152
+133512,"COC[C@@H](O)CNC(=O)N[C@@H](c1nccs1)C1CC1
+",[C][O][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1],0.9007,0.705374168917,3.34679303206234
+24376,"COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C],2.43802,0.848268053923,2.49794461980191
+177993,"Cc1csc([C@@H](C)n2c(CCCl)nc3c(C)nn(C)c32)n1
+",[C][C][=C][S][C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C][Branch1][Ring2][C][C][Cl][=N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][Ring2],3.23374,0.681616402545,3.57358011310219
+76410,"C[C@H]1C[C@@H](C)C[NH+](CCCCNC(=O)c2ccc(F)cc2Cl)C1
+",[C][C@H1][C][C@@H1][Branch1][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][=Branch1],2.5499,0.764514641147,4.21093053019717
+243053,"O=C([O-])[C@H]1CC[C@@H](CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)O1
+",[O][=C][Branch1][C][O-1][C@H1][C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][Branch1][O][Ring1][S],-2.4856,0.623333852383,6.11118523264192
+24251,"O=C(NCCCc1nnc2n1CCCC2)Nc1ccc([N+](=O)[O-])cc1
+",[O][=C][Branch2][Ring1][C][N][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.2769,0.474676257529,2.27297046694587
+214081,"COc1ccc(N2CCN(C(=S)NC(C)(C)C)CC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=S][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],2.4902,0.846723126728,2.04456510584331
+62692,"CC(C)(C)[NH2+]Cc1ccn(CC(C)(C)C(=O)[O-])c1
+",[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][C][=C][N][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][N],0.1261,0.830544016725,4.28862917394609
+155673,"O=C(Nc1ccc(-n2cnnn2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
+",[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.5932,0.682441012959,2.64106308048507
+183578,"N#Cc1cccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
+",[N][#C][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][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][Ring2][Ring1][=Branch1],4.24798,0.856461963183,2.01536357322079
+100842,"Cc1ccc(-c2nnco2)cc1NC(=O)c1csc2c1CC[C@@H](C)C2
+",[C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1],4.48362,0.720707773103,2.99803699940369
+38005,"CCc1nn(C)c2c1[nH]c(=S)n2C[C@@H](C)[NH+]1CCCCC1
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C@@H1][Branch1][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],1.45209,0.848241775906,4.77506429239455
+84793,"Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1C
+",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring1][P][C][=C][Ring2][Ring1][O][C],4.02074,0.424410469879,3.00267146182725
+9052,"CCC[NH+](C)C[C@H]1CCN(c2cc(C(N)=O)ccn2)C1
+",[C][C][C][NH1+1][Branch1][C][C][C][C@H1][C][C][N][Branch1][S][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=N][Ring1][=Branch2][C][Ring1][=C],-0.0685,0.788086676036,4.12261940082745
+234205,"CCOC(=O)c1ccc(NC(=O)[C@H](C)[C@H]2SC(=O)NC2=O)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][C@H1][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C],1.7895,0.800692176189,3.0422439278604
+12245,"Cn1cc(N2CCC[C@H](NC(=O)NCc3ccccc3OCCO)C2)cn1
+",[C][N][C][=C][Branch2][Ring1][S][N][C][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch2],1.2594,0.687597434509,2.83894264222483
+12119,"COc1ccc(Nc2ncc(CN3CCN(c4cn[nH]c(=O)c4)CC3)s2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][Ring1][=N][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],2.3008,0.659910283974,2.49861955216735
+152503,"CCn1c([C@H](C)[NH2+][C@@H](c2nnc3ccccn23)C(C)C)nc2ccccc21
+",[C][C][N][C][Branch2][Ring1][O][C@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],3.1206,0.564883244559,3.8628167301112
+19657,"Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1N1CCCC1=O
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][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][Ring1][N][C][C][C][C][Ring1][Branch1][=O],2.83082,0.633808104528,2.18888910484828
+13654,"CSc1ccc(NC(=O)c2ccc(CNC(=O)C3CCCC3)cc2)cc1
+",[C][S][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],4.4672,0.707844418648,1.82209164330981
+4565,"CCc1nn(C)c(OC)c1CNC(=O)c1cnc(N)c(Cl)c1
+",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2],1.5517,0.878174305994,2.62947951103291
+45180,"COc1ccc(C[C@@](C)(O)C2(C[NH3+])CCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][Ring1][C][NH3+1][C][C][C][Ring1][=Branch1][C][=C][Ring1][S],1.4009,0.838389386841,3.48476998827705
+130923,"CC(C)Cn1c([O-])c([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)n(CC(C)C)c1=O
+",[C][C][Branch1][C][C][C][N][C][Branch1][C][O-1][=C][Branch2][Ring1][Ring2][C@@H1][NH2+1][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch2][=O],1.0858,0.667196705881,4.07805421209129
+108089,"COc1cc(C[NH+](C)CC(=O)Nc2nccs2)ccc1O
+",[C][O][C][=C][C][Branch2][Ring1][Ring1][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][O],0.5107,0.741270583783,3.68454121547148
+28473,"Cc1c(NC(=O)CCc2nc3ccccc3n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C
+",[C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][S][C],4.39462,0.398316761855,2.29034608457372
+12013,"C[C@@H](O)CN1CCN(C(=S)Nc2ccc(Br)cc2)C1=S
+",[C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#C][=S],2.4292,0.792225166436,3.15520208309401
+42036,"COc1cccc(C(=O)Nc2cccc(C(=O)[O-])c2C)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],1.61942,0.932964640544,2.0485852649945
+72991,"O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)NC1CCCCC1
+",[O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C@H1][C@H1][C][=C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Ring1][Branch2][C][Ring1][N][=O][N][C][C][C][C][C][C][Ring1][=Branch1],1.6325,0.640997586997,4.15943466313485
+190544,"C[C@H]1Cc2ccccc2N1C(=O)c1ccc(N2CCC(Cc3ccccc3)CC2)nn1
+",[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][=N][Ring2][Ring1][Ring1],4.5271,0.604184030777,2.78815098415827
+31612,"C[C@@H](C[C@@H]1CCCC[NH2+]1)[NH2+]C1CCN(S(C)(=O)=O)CC1
+",[C][C@@H1][Branch1][#Branch2][C][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1][NH2+1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2],-1.1317,0.710418731756,5.24540648873954
+49637,"Cc1c(CO)nnn1-c1ccc(F)cc1
+",[C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.20712,0.814534305567,2.21900234957315
+158812,"Cc1noc(C)c1S(=O)(=O)N1CCN(c2ncccn2)CC1
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][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],0.59234,0.831377300008,2.29028142170288
+76755,"C[C@H](O)C/N=C1/N=C(N2CCOCC2)S1
+",[C][C@H1][Branch1][C][O][C][/N][=C][/N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][#Branch2],0.1582,0.751359280517,3.48428234356943
+12364,"O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nnc(SCc2ccccc2F)s1
+",[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][=N][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=C],2.7726,0.408421398883,2.89989440578628
+181744,"COc1ccc(S(=O)(=O)/N=C(\[O-])c2cc(C)oc2C)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1],1.40084,0.635193539353,2.69715293217306
+6087,"O/N=C1\CCCCc2c1[nH]c1ccccc21
+",[O][/N][=C][\C][C][C][C][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.0726,0.390238527987,2.46893178140398
+62033,"O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2c2ccccc2Cl)cc1
+",[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][/C][=Branch1][P][=C][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][=N],3.2667,0.56518611337,2.75898164206149
+197017,"Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)[C@@H](C)O
+",[C][C][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O],2.81382,0.681016630112,3.25853552194191
+60762,"CC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(F)cc1Cl
+",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],5.7434,0.696169291891,2.00974942622189
+192639,"Cc1cc2c(-c3ccccc3F)nc(Cl)nc2s1
+",[C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Branch1][C][Cl][N][=C][Ring1][=C][S][Ring1][P],4.45922,0.587736179906,2.33020185133128
+179625,"COc1ccccc1C1(CNS(=O)(=O)N(C)C)CCOCC1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=C],1.1394,0.861074435341,2.51962575315145
+230649,"CCC(=O)Nc1ccc(O)c(C(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C)c1
+",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][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][C][C@H1][Ring1][N][C][=C][Ring2][Ring1][=Branch1],3.898,0.775907520469,2.94838246837294
+40539,"C[C@H]1CCC[NH+](CCNC(=O)N[C@@H]2C[C@@H]2C)C1
+",[C][C@H1][C][C][C][NH1+1][Branch1][#C][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][Ring1][S],0.0088,0.654910955714,5.03368429651858
+176107,"C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@H](C)CCO
+",[C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@H1][Branch1][C][C][C][C][O],4.5547,0.699066733236,4.11805116410648
+5880,"CCOc1ccccc1N1CCN(C(=O)CN2CCSC2=O)CC1
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][S][C][Ring1][Branch1][=O][C][C][Ring1][#C],1.9027,0.817630147069,2.20968832238467
+238525,"O=C(CSc1ncnc2sc3c(c12)CCCC3)N/N=C/c1cccs1
+",[O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][/N][=C][/C][=C][C][=C][S][Ring1][Branch1],3.874,0.301700453176,2.62911298253839
+203945,"CCCC(=O)N1CCC[C@@H](C(=O)NC(C)(C)c2nc(C)c(C)s2)C1
+",[C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][Ring2][Ring1][Ring1],3.14994,0.874076267565,3.08413398141825
+135021,"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H]([NH+]2CCCCCC2)C1
+",[C][NH2+1][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@H1][Branch1][#Branch2][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S],-1.9302,0.655239082896,5.9345914619386
+73112,"C[C@@H](C[C@@H]1CCC[NH2+]1)Nc1cnc2ccccc2c1
+",[C][C@@H1][Branch1][=Branch2][C][C@@H1][C][C][C][NH2+1][Ring1][Branch1][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.1511,0.882920190894,4.05741683467482
+195007,"Cc1nc(-c2c[nH]c(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cs1
+",[C][C][=N][C][Branch2][Ring2][Ring1][C][=C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2][=C][S][Ring2][Ring1][=Branch2],3.40462,0.754454781696,2.20998455019241
+66430,"Cc1c(C(=O)Nc2cc(C(=O)NC(C)C)ccc2Cl)cccc1[N+](=O)[O-]
+",[C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][N][Cl][C][=C][C][=C][Ring2][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],3.94712,0.589046944971,1.95952355539773
+245084,"CS(=O)(=O)N[C@H]1CCN(Cc2ncc(-c3ccccc3)s2)C1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][Ring1][P],1.9336,0.910785606238,2.78997368085337
+238203,"O=C(c1c[nH]nc1-c1ccccc1F)N1CCN(Cc2ccco2)CC1
+",[O][=C][Branch1][P][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N],2.7668,0.777998999528,2.49211450970658
+84498,"Cn1nnnc1SCC(=O)N1CCN(CCNC(=O)c2cccs2)CC1
+",[C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S],-0.0621,0.675816662353,2.34020733561751
+206386,"CCCOCC(=O)NC1(c2ccc(F)cc2F)CCOCC1
+",[C][C][C][O][C][C][=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],2.5133,0.819922891184,2.59426702964333
+50055,"Clc1nnc(SC2COC2)c2ccccc12
+",[Cl][C][=N][N][=C][Branch1][Branch2][S][C][C][O][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],2.7741,0.818601723599,2.74319161916104
+19377,"CN(Cc1ccccc1)C(=O)c1ccc(CSc2ncn[nH]2)cc1
+",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=N],3.3692,0.686733384022,2.06760049629771
+95129,"COc1ccc(C[NH+]2CCC[C@H]3CCCC[C@H]32)c(OC)c1OC
+",[C][O][C][=C][C][=C][Branch1][S][C][NH1+1][C][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C],2.4499,0.903936416087,4.27744451621115
+235012,"COc1cn(CC(=O)Nc2cccc(C)c2C)c(CSc2ccc(F)cc2)cc1=O
+",[C][O][C][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][O][=O],4.54384,0.538818986626,2.38231798878215
+208732,"Cc1ccc([C@@H](C)[NH2+]Cc2nnc(C)n2C)cc1F
+",[C][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][NH2+1][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][Ring1][P][F],1.39564,0.915545621777,3.75172716237287
+75485,"COC(=O)[C@H]1C(=S)Nc2ccccc2O/C1=N\C=O
+",[C][O][C][=Branch1][C][=O][C@H1][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][/C][Ring1][N][=N][\C][=O],1.1624,0.50304473178,3.80023532358756
+196933,"COC(=O)c1ccc(Nc2nc(N3CC[NH+](C)CC3)c3ccccc3n2)cc1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],1.4947,0.677151402234,2.98752207457719
+11359,"C=CCn1c(-c2ccc3ccccc3n2)nn(C)c1=S
+",[C][=C][C][N][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=N][N][Branch1][C][C][C][Ring1][S][=S],3.35229,0.535498199267,2.55461862939953
+85080,"C[C@H](Nc1nc2ccc(F)cc2s1)c1ccc(F)cc1
+",[C][C@H1][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.7476,0.719521166294,2.40858566793023
+150082,"CC(C)Cn1cncc1CCl
+",[C][C][Branch1][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Cl],2.2779,0.641369265452,2.68104802860492
+100559,"CC(C)n1ncc2c(C(=O)[C@@H](C#N)c3ccccn3)cc(-c3ccco3)nc21
+",[C][C][Branch1][C][C][N][N][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2],4.15728,0.469784500839,3.23294850019741
+7253,"COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C
+",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C],3.69202,0.464566799946,2.03682069319022
+171133,"Cc1noc(C)c1C[S@](=O)[C@H](C)c1ccccc1
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S@][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.30134,0.834890170927,3.29068793252683
+136393,"Cc1ncccc1NC(=O)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
+",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.14962,0.719941256876,2.47214661478831
+233790,"CC[C@@H](C#N)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
+",[C][C][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][F],1.90498,0.670547666788,3.12982247598234
+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
+241785,"Cc1cccc(C)c1-n1nnnc1CS[C@@H](C)[C@@H](C)O
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][C][S][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O],2.28164,0.917418621919,3.45182746276552
+117219,"CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCC[NH+]1CCc2ccccc2C1
+",[C][C][Branch1][C][C][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][=O][N][C][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],1.4766,0.64668938826,3.87819851729509
+89984,"O=C(Nc1ccccn1)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12
+",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][Ring1][Ring1][#Branch2],3.5571,0.733287588324,2.98218875663848
+69815,"Cc1cn2c(=O)c(C(=O)N(CC3CC3)[C@@H](C)c3ccccc3)cnc2s1
+",[C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][=Branch2],3.67782,0.672414050631,3.06690389863381
+91070,"Cc1ccc2cccc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2n1
+",[C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][O],2.06902,0.697078565193,3.23851181816694
+68377,"CC[C@H](C)Oc1ccccc1/C=C/C(=O)NCC1(O)CCOCC1
+",[C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1],2.5348,0.751331750639,2.9992442459501
+95907,"C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1(C(N)=O)CCCC1
+",[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][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2],2.0167,0.753103408459,2.74566464829511
+70995,"COC(=O)c1ccc(Cl)cc1N/C=C1\C(=O)N([C@@H]2CCS(=O)(=O)C2)N=C1C
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][/C][=C][\C][=Branch1][C][=O][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][=C][Ring1][=N][C],1.8276,0.602247274392,3.24816562319397
+157250,"COc1ccccc1NC(=S)NNC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][=O],3.7806,0.287800798801,2.1913323605346
+201615,"C[C@H](CC[NH+]1CCN(c2ccccc2)CC1)NC(=O)N1CCC(N2CCNC2=O)CC1
+",[C][C@H1][Branch2][Ring1][Branch1][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][N],0.3693,0.625484210959,3.82869600529099
+24697,"C[C@@H](CC(=O)Nc1cccc(F)c1)[NH2+]C[C@H](O)c1c(F)cccc1F
+",[C][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH2+1][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],2.118,0.716614850766,3.64898233802928
+199466,"COCOc1ccc(OC)cc1C[NH+](C)[C@@H]1CCCc2c1cnn2C
+",[C][O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][NH1+1][Branch1][C][C][C@@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C],1.5037,0.779706872866,4.12533115332911
+131522,"CC(C)Cc1nnc(NC(=O)N2CCC[C@H](C)[C@@H]2CO)s1
+",[C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][O][S][Ring1][P],2.3613,0.89513185553,3.37991522511032
+60695,"Cc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=C][\S][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C],1.94862,0.836959764438,3.12835203570037
+179139,"CCOC[C@H]1CC[NH+](Cc2ccc(-c3ccccc3Cl)o2)C1
+",[C][C][O][C][C@H1][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][C][Ring2][Ring1][C],3.0413,0.875386363311,4.13168523872167
+50800,"Cc1cc(N2CCOCC2)ccc1NC(=O)N[C@@H](C)[C@@H](C)CO
+",[C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][O],1.97002,0.779273551816,2.96954756797029
+96718,"Clc1c[nH+]ccc1N1CC[C@@H]2CCCC[C@@H]21
+",[Cl][C][=C][NH1+1][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2],2.923,0.727948258124,4.27065220937916
+199470,"Cc1cccc(NC(=O)COc2ccc3c(c2)CCC3)n1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],2.89622,0.930087317004,1.96786430139056
+48331,"Cc1c(Cl)cccc1NC(=O)C[NH+](CCO)Cc1ccsc1
+",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][Ring2][C][C][O][C][C][C][=C][S][C][=Ring1][Branch1],1.72582,0.724816773669,3.81841129162969
+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
+242887,"CC[C@@H](C)[C@@H](C)[NH2+][C@@H]1CCCc2cccnc21
+",[C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][NH2+1][C@@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2],2.457,0.849827091542,4.33433330060235
+65026,"CC(C)(C)c1nc(CN2CCN(C(=O)c3cc(F)ccc3F)CC2)no1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1],2.6033,0.835448960293,2.36121218177135
+84948,"N#CCCCNC(=O)[C@H]1CCCCC[C@H]1[NH3+]
+",[N][#C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][NH3+1],0.59718,0.551495008371,3.77344252034479
+3579,"CCn1ncc(C[NH+](Cc2ccc(F)cc2)C[C@H]2CCCO2)c1C
+",[C][C][N][N][=C][C][Branch2][Ring1][=Branch2][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1][C],2.11462,0.84531729502,4.04766624697978
+27515,"Nc1c(NNC(=O)C(c2ccccc2)c2ccccc2)ncnc1Sc1cccc2cccnc12
+",[N][C][=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][N][=C][N][=C][Ring2][Ring1][#Branch1][S][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],5.0334,0.213253273044,2.59310136674751
+137307,"Cc1ccccc1OCCCCSc1n[nH]c(N)n1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1],2.64662,0.599064578621,2.22034768478326
+233190,"C[C@]1(C[NH2+]CC[NH3+])CCCO1
+",[C][C@][Branch1][=Branch1][C][NH2+1][C][C][NH3+1][C][C][C][O][Ring1][#Branch2],-1.6392,0.505109651274,5.71084732781212
+218035,"CC[NH+](CC)[C@@H]1CCN(C(=O)[C@H]2CCCN(C(=O)NC3CCCC3)C2)C1
+",[C][C][NH1+1][Branch1][Ring1][C][C][C@@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][C][Ring2][Ring1][Branch1],0.8762,0.771509384651,3.97386744298402
+167314,"Cc1ccnc(N2CCC[C@@H](C(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)C2)n1
+",[C][C][=C][C][=N][C][Branch2][Ring2][Branch2][N][C][C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][#C],1.05192,0.637794666946,3.73018193490338
+216295,"C[C@H]1CCCN(c2cccc(N)[nH+]2)C1
+",[C][C@H1][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=NH1+1][Ring1][#Branch1][C][Ring1][=N],1.3192,0.737092552768,4.02132134891919
+43444,"COc1ccc(OC)c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@@H]21
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][C][C][=C][C@@H1][Ring2][Ring1][C][Ring1][Branch1],4.4385,0.478675780943,3.43241109907785
+141844,"CC[C@H](C)N(C)C(=O)N[C@@H](C)Cc1ccc(C)cc1C
+",[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][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],3.67434,0.850328209779,2.93246830192635
+86233,"COc1cccc(F)c1[C@H](C)NC(=O)N(C)Cc1ccncc1
+",[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][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],3.1319,0.909287996885,2.6389632765855
+102684,"Cn1/c(=N/C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCO3
+",[C][N][/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][S][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2][O][C][O][Ring1][#Branch1],2.964,0.563114695364,3.31358380049013
+913,"C[C@H](c1nc(C(C)(C)C)no1)[S@](=O)Cc1ncn(-c2ccccc2)n1
+",[C][C@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][S@][=Branch1][C][=O][C][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O],2.9577,0.689362991994,3.82552879765661
+115782,"CCN(C[C@@H](C)C#N)C(=O)COc1cccnc1[N+](=O)[O-]
+",[C][C][N][Branch1][Branch2][C][C@@H1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],1.37678,0.560238601815,3.02472644843655
+155726,"CC1=NN(c2ccccc2)C(=O)[C@H]1C=C1C(=O)N(c2cccc(C)c2)C(=O)N=C1[O-]
+",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][N][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring1][#C][O-1],2.18572,0.737375084956,3.51628369706414
+81471,"CCC[NH2+][C@H](c1cncnc1)[C@H]1CN(C(C)C)CCO1
+",[C][C][C][NH2+1][C@H1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][O][Ring1][=Branch2],0.6003,0.843931698569,4.39146425334336
+38092,"CCc1cccc(NC(=O)CSc2nnc(Cc3c(C)nc4cc(C)ccn4c3=O)n2C)c1
+",[C][C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][C][C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][C][Ring1][N][=O][N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#C],3.32384,0.415979283843,2.58388719924427
+80440,"CCn1c(C)cc([O-])c([C@@H](c2ccc(SC)cc2)[NH+]2CCN(c3ccccc3)CC2)c1=O
+",[C][C][N][C][Branch1][C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring2][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][=N][=O],2.46662,0.587340124627,4.06486160114285
+90642,"CCOc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring1][P],1.4228,0.912954651685,1.69907541077605
+138151,"CN(Cc1cnn2c1NCCC2)[C@@H]1CCCN(c2ccccc2)C1
+",[C][N][Branch1][#C][C][C][C][=N][N][C][=Ring1][Branch1][N][C][C][C][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],2.7995,0.931791620756,3.19552612409681
+147529,"CC[NH2+][C@H](CSC)[C@H]1CCO[C@]2(CCOC2)C1
+",[C][C][NH2+1][C@H1][Branch1][Ring2][C][S][C][C@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2],0.887,0.809298466361,5.52079777262061
+135569,"O=C([O-])C1=C[C@@H](c2cccc(Br)c2)n2nnnc2N1
+",[O][=C][Branch1][C][O-1][C][=C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][N][Ring1][S],0.0843,0.864604630823,3.99048791187977
+53222,"Cc1nnnn1/C(=C\c1ccc(F)cc1)C(=O)Nc1ccn(C)n1
+",[C][C][=N][N][=N][N][Ring1][Branch1][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1],1.49092,0.740410117983,2.72369275874115
+50310,"CC(=O)Nc1ccnn1CC1=CCCN(Cc2c[nH]c[nH+]2)C1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][C][N][Branch1][=Branch2][C][C][=C][NH1][C][=NH1+1][Ring1][Branch1][C][Ring1][N],0.816,0.81520188478,3.9506692706483
+74240,"[NH3+][C@H]1CCC[C@@H](c2nc(-c3ccc(F)cn3)no2)C1
+",[NH3+1][C@H1][C][C][C][C@@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C],1.5388,0.899173381722,3.8489164150944
+113712,"OCC[C@H]1C[NH+](Cc2cccs2)CCN1Cc1ccccc1F
+",[O][C][C][C@H1][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.5389,0.845941636717,4.0963712691758
+156724,"Cn1cc([C@H](CN[C@@H](c2cccs2)C2CC2)[NH+](C)C)cn1
+",[C][N][C][=C][Branch2][Ring1][O][C@H1][Branch2][Ring1][C][C][N][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][=N][Ring2][Ring1][Ring2],1.4081,0.819409696418,4.30917135512876
+152591,"Fc1cccc(C[NH+]2CCC(c3nnc4ccccn34)CC2)c1Cl
+",[F][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][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][=Branch1][Cl],2.4843,0.790416563366,3.56964906772628
+207553,"Cc1n[nH]c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
+",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][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],1.16364,0.888491390615,2.41899376839874
+121773,"CC(C)CC[C@@]1(CC(=O)N2CCN(C)CC2)CCO[C@H](C(C)C)C1
+",[C][C][Branch1][C][C][C][C][C@@][Branch1][P][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1],3.4081,0.728952700885,3.40973426157388
+119198,"C[C@H]1CCC[C@@H](NC(=O)c2ccc(NC(=O)C3=CCC(=O)N=C3)cc2)[C@@H]1C
+",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][C][=C][Ring1][S][C@@H1][Ring2][Ring1][=Branch2][C],3.1071,0.846106947156,3.54813493768484
+144204,"C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccccc1CSc1ncn[nH]1)C2
+",[C][NH1+1][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][Ring2][Ring1][Branch2],1.425,0.701407251527,5.19871394532213
+201932,"O=C(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1F
+",[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][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.6235,0.942382117311,1.86174669735525
+177836,"O=C(Nc1ccc(Br)cc1F)c1cc(Cl)c[nH]1
+",[O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1],3.822,0.841797443306,2.15266821850177
+65596,"Cc1cc(C)c2c(n1)sc1c(N3CC[NH+](C4CCCCC4)CC3)ncnc12
+",[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][=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][N][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1],2.89394,0.734290216672,3.71622060643393
+104205,"Cc1ccc(-c2csc(NC(=O)c3ccc(-n4cccn4)c(F)c3)n2)s1
+",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][=N][Ring2][Ring1][Ring2][S][Ring2][Ring1][=Branch2],4.75712,0.527580352655,2.38305472023289
+139575,"NC(=O)Nc1ccc(OC2CCCC2)cc1
+",[N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N],2.4986,0.82059496146,1.78813208738847
+87981,"Cc1cc(C#N)ccc1S(=O)(=O)N1CCC(c2ccccc2)CC1
+",[C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],3.435,0.841886333382,2.06382171801717
+112855,"COc1ccc2oc([C@@H](C)NC(=O)C[C@@H](O)c3ccccc3)c(C)c2c1
+",[C][O][C][=C][C][=C][O][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],4.05072,0.675621051271,2.95510970938109
+19955,"Cn1cc(S(=O)(=O)Nc2cccc(C#N)c2)cc1C(N)=O
+",[C][N][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][P][C][Branch1][C][N][=O],0.79648,0.882001027086,2.28304847873176
+7769,"O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)OCc1cc(=O)n2ccsc2n1
+",[O][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][#Branch2],3.3273,0.468759006106,2.75695113440625
+235529,"CC(C)N(C[C@H]1COc2ccccc2C1)C(=O)CCCN1C(=O)c2ccccc2C1=O
+",[C][C][Branch1][C][C][N][Branch1][S][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.5511,0.627426197137,2.90054208920707
+200940,"O=S(=O)(NCc1nnc2n1CCN(Cc1c(F)cccc1Cl)CC2)c1ccccc1
+",[O][=S][=Branch1][C][=O][Branch2][Ring1][S][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6074,0.623563882493,2.3836663404305
+138617,"COc1ccc(CCCC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)cc1F
+",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][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][C][=C][Ring2][Ring1][=Branch1][F],4.3943,0.730747681522,2.95313484639049
+105214,"CCCC[C@@H](CC)C[C@H]([NH3+])[C@@H]1CSCCO1
+",[C][C][C][C][C@@H1][Branch1][Ring1][C][C][C][C@H1][Branch1][C][NH3+1][C@@H1][C][S][C][C][O][Ring1][=Branch1],2.3354,0.74927979894,4.55325615564859
+227083,"COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\C2CCCCC2)N(C)C1=O
+",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][S][/C][=Branch1][#Branch2][=N][\C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][=N][=O],3.9397,0.771977350155,2.9954624335671
+30806,"O=C(Cc1csc(-c2ccccc2Cl)n1)NCCc1cccs1
+",[O][=C][Branch2][Ring1][Ring2][C][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N][N][C][C][C][=C][C][=C][S][Ring1][Branch1],4.4264,0.674298066513,2.12297766045948
+26549,"CN(C[C@@H]1CCCC[NH+]1C)C(=O)c1ccc[n+]([O-])c1
+",[C][N][Branch1][O][C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1],-0.5408,0.612471279282,4.65987082596655
+122077,"COC(=O)N1CC[C@@H]([NH2+][C@H](C)c2cncc(F)c2)C1
+",[C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][NH2+1][C@H1][Branch1][C][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C],0.6858,0.892460838799,4.19972655891285
+200343,"CC(C)n1ccc(=O)nc1S[C@H]1CCN(c2ccccc2F)C1=O
+",[C][C][Branch1][C][C][N][C][=C][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][S][C@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O],2.8609,0.792317841819,3.202533349077
+49831,"C[NH+](C1CCSCC1)[C@H]1CCN(c2ccccc2)C1=O
+",[C][NH1+1][Branch1][=Branch2][C][C][C][S][C][C][Ring1][=Branch1][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],1.2022,0.916126007392,4.21023434967171
+161796,"O=C(NC[C@H]1CCC[C@@H](O)C1)C(=O)Nc1ccc(Cl)c(F)c1
+",[O][=C][Branch1][=C][N][C][C@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],2.0849,0.746500111916,2.89521281201928
+1209,"Cc1ccoc1[C@@H](C)[NH2+]C1CCN([C@@H](C)c2ccncc2)CC1
+",[C][C][C][=C][O][C][=Ring1][Branch1][C@@H1][Branch1][C][C][NH2+1][C][C][C][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C],2.83302,0.916484993819,4.13553703475351
+227295,"CCNC(=O)NC[C@@H]1CC[NH+](Cc2ccc(OC)c(F)c2F)C1
+",[C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][NH1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][Ring1][S],0.6973,0.732543434766,4.23353482758567
+194601,"CCOCC(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1
+",[C][C][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],2.1826,0.748318662501,2.00097261216357
+90361,"Cc1ccc(C[NH2+][C@H](C)c2nccs2)c(OCC(F)(F)F)c1
+",[C][C][=C][C][=C][Branch1][=C][C][NH2+1][C@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch1],3.21722,0.869078850989,3.7571207534529
+167097,"C[C@@](O)(CNC(=O)c1ccc(F)cc1Cl)C1CC1
+",[C][C@@][Branch1][C][O][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1],2.3699,0.883917620355,2.63450311229589
+9563,"CSCC[C@H](C)NC(=O)c1cccc(-c2ccoc2)c1
+",[C][S][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O],3.818,0.851683753158,2.66447473675614
+168279,"Cc1cccc(OCCn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][N][Branch1][C][C][C][Ring1][S][=O][=C][Ring2][Ring1][#Branch2],2.50142,0.697920035886,2.32525735476941
+240081,"Cc1[nH]c2ccc(CNS(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2c1C
+",[C][C][NH1][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C],2.22834,0.88922395119,3.23217202381165
+58330,"CC[NH2+][C@@H](c1ccc(F)c(F)c1)[C@H](C)OC
+",[C][C][NH2+1][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][C][O][C],1.6241,0.823999767362,4.10880581193692
+113106,"C[C@@H](NC(=O)C1(C#N)CCCC1)c1ccc(C(C)(C)C)cc1
+",[C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],4.24528,0.870240373201,2.79781412041381
+35224,"Cc1cc(C)n(C[C@H](C)CNC(=O)c2cnc(Oc3ccccc3)cn2)n1
+",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N][N][=Ring2][Ring1][#Branch2],3.14834,0.685927060298,2.83624801377636
+20523,"NC(=O)CCn1cnc2scc(-c3ccc(F)cc3)c2c1=O
+",[N][C][=Branch1][C][=O][C][C][N][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S][=O],2.1395,0.803425669858,2.20875884105772
+198352,"C[C@H](C[NH+]1CCCCC1)[N-]S(=O)(=O)c1[nH+]cn(C)c1Cl
+",[C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][NH1+1][=C][N][Branch1][C][C][C][=Ring1][=Branch1][Cl],0.0123,0.853378374449,6.05856935582129
+210531,"C[C@@H]1CCC[C@H](NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)[C@@H]1C
+",[C][C@@H1][C][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C@@H1][Ring2][Ring1][#Branch1][C],2.0208,0.895043537011,3.1469389164769
+162822,"C[C@H]1CN(C(=O)Cn2nc3n(c2=O)CCCCC3)C(C)(C)CO1
+",[C][C@H1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][=Branch1],0.7971,0.82054252196,3.41857962273935
+140200,"O=C(C[NH+]1CCCC1)NCCc1c(F)cccc1F
+",[O][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],0.3022,0.810371527135,3.56498996916554
+160150,"Cc1ccc(O[C@@H](C)C(=O)Nc2[nH]nc(C3CC3)c2C)c(Br)c1
+",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][C][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch1],4.07244,0.793863560931,3.09834174499209
+85988,"COc1ccccc1-c1cc(C(=O)N2CCO[C@H](C(F)(F)F)C2)[nH]n1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][NH1][N][=Ring1][P],2.4886,0.917734856522,2.97507848292018
+139951,"COC(=O)C1(N(C)C(=O)[C@@H](C)c2cccnc2)CCCCC1
+",[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][C],2.5194,0.800858162423,3.19818330074168
+239425,"N#Cc1ccccc1OCC(=O)Nc1nc(-c2ccccn2)cs1
+",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O],3.09428,0.763668307788,2.12656335344057
+122675,"Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)N3c4ccccc4Sc4ccccc43)cc2)n1
+",[C][C][=C][C][=N][C][Branch2][Ring2][=C][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][P],6.01392,0.373458917767,3.11232442052349
+122746,"N#C[C@@H](Nc1cccc(F)c1)c1cncn1C1CC1
+",[N][#C][C@@H1][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1],3.03388,0.904182311297,3.0460648349567
+54302,"CCC(C)(C)NC(=O)[C@H](C)Nc1ccc(N2CCCC2=O)cc1
+",[C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N],2.9186,0.840511379588,2.64668460213495
+119387,"CC(C)C[C@H](NC(=O)/C=C/C1CC1)c1cccs1
+",[C][C][Branch1][C][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][/C][=C][/C][C][C][Ring1][Ring1][C][=C][C][=C][S][Ring1][Branch1],3.9177,0.748605073002,3.0109634199882
+155943,"CC[C@]1(C)C[C@@](O)(C2(C#N)CCC2)CCO1
+",[C][C][C@][Branch1][C][C][C][C@@][Branch1][C][O][Branch1][O][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1][C][C][O][Ring1][=C],2.39048,0.782017186051,4.3301639514718
+246586,"C[C@H](C(=O)/C=C1/N(C)c2ccccc2C1(C)C)[N+]12CCN(CC1)CC2
+",[C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][/C][=C][/N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][C][C][C][N+1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2],2.4015,0.623723124852,4.47211054989466
+203850,"C#Cc1cccc(NC(=O)C[NH+](C)Cc2c[nH]nc2-c2ccc(OC)cc2)c1
+",[C][#C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][#Branch2],1.72,0.555165586944,3.78349061558202
+196994,"COC(=O)[C@]1(N)CCC[C@@H]1CCSc1cccc(C)c1
+",[C][O][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][C][C@@H1][Ring1][=Branch1][C][C][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],3.14782,0.6599483636,3.42834852170657
+225796,"Cc1[nH]c(CN2CCO[C@@H](CCNC(=O)NC(C)C)C2)c[nH+]1
+",[C][C][NH1][C][Branch2][Ring1][=Branch2][C][N][C][C][O][C@@H1][Branch1][=C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][#C][=C][NH1+1][=Ring2][Ring1][Branch1],0.43572,0.727636120653,3.89574429411108
+106708,"CC(C)CCCNC(=O)C(=O)Nc1ccc(N(C)C)nc1
+",[C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2],1.6385,0.622479456143,2.20149463257792
+60705,"O=C(COCc1cc(-c2cccs2)on1)NCc1cccc(F)c1
+",[O][=C][Branch2][Ring1][Ring2][C][O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.3752,0.698558246802,2.28522445234167
+229643,"CC[C@H]1CC[C@@H]([NH+](C)Cc2c(C)noc2C)C1
+",[C][C][C@H1][C][C][C@@H1][Branch1][P][NH1+1][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][#C],1.88484,0.871958843418,4.66024260911299
+61711,"CCOc1ncccc1C(=O)N[C@@H](C)Cn1ccnc1
+",[C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1],1.4953,0.874677484743,2.7158172468776
+88976,"O=C1CCC(C(=O)Nc2cc(F)cc(F)c2)=NN1
+",[O][=C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][N][Ring1][P],1.1693,0.840476028977,2.38521696445345
+40755,"C/C(=C/CC[NH2+]C(C)C)C1C[C@@H](C)C[C@H](C)C1
+",[C][/C][=Branch1][#Branch2][=C][/C][C][NH2+1][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2],3.3669,0.547884788601,4.5862501920544
+190053,"CCC[NH2+]Cc1csc([C@H]2CN(CC)CCO2)n1
+",[C][C][C][NH2+1][C][C][=C][S][C][Branch1][=N][C@H1][C][N][Branch1][Ring1][C][C][C][C][O][Ring1][Branch2][=N][Ring1][=N],1.0097,0.795567541697,4.18704305312429
+136951,"C[NH2+][C@H]1CCN(c2cc(OC)ccc2F)[C@H](C)[C@H]1C
+",[C][NH2+1][C@H1][C][C][N][Branch1][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][F][C@H1][Branch1][C][C][C@H1][Ring1][S][C],1.6308,0.909371665981,4.19057727471235
+135470,"O=C(Nc1ccc(CNC(=O)N2CCCCCCC2)cc1)c1ccco1
+",[O][=C][Branch2][Ring1][=N][N][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C][=C][C][=C][O][Ring1][Branch1],4.0076,0.839253814922,1.93156390241913
+46806,"CCS(=O)(=O)CCN(C)C(=O)[C@H](C)Oc1ccc(Cl)c(Cl)c1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],2.6538,0.739696703031,2.79468982333158
+233492,"C[C@H](O)CC(C)(C)CNC(=O)N1CCN(CCc2ccccc2)CC1
+",[C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],2.3534,0.796778537382,2.69208287852457
+244508,"CCC[C@H]1NC(=O)CN(c2ccc(C)nc2C)C1=O
+",[C][C][C][C@H1][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring1][#C][=O],1.32994,0.902423868138,3.02538189610068
+112603,"C[C@H]1C[C@H](C)C[NH+]([C@@H]2CCCCC[C@@H]2C[NH3+])C1
+",[C][C@H1][C][C@H1][Branch1][C][C][C][NH1+1][Branch1][N][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][NH3+1][C][Ring1][S],0.738,0.678830997216,5.55066831861351
+80076,"Cc1n[nH]c(C)c1CN1CCC([NH+]2CCC[C@@H](C(=O)NC3CC3)C2)CC1
+",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch2][Ring1][Branch1][NH1+1][C][C][C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N][C][C][Ring2][Ring1][C],0.56444,0.732932720616,4.34263542635201
+108539,"O=C(c1ccc([N+](=O)[O-])cc1F)N1CCN(c2cc[nH+]cc2)CC1
+",[O][=C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][N][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N],1.5104,0.636595873281,3.00608099403527
+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
+228755,"CC(=O)Nc1cc(F)c(S(=O)(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)cc1Cl
+",[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][Cl],0.7814,0.719773392986,4.01271079129417
+68983,"CC[C@@H](C)N(CC)[C@@H](C[NH3+])c1c(F)cccc1F
+",[C][C][C@@H1][Branch1][C][C][N][Branch1][Ring1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],2.3682,0.833689139344,3.7818612017576
+30938,"CCc1[nH]c(C(=O)Nc2cccc(CSC)c2)c(C)c1C(=O)OC
+",[C][C][C][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring2][C][S][C][=C][Ring1][=Branch2][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O][C],3.78742,0.757393019357,2.3365502865075
+204972,"CC1(C)C[C@@H](NC(=O)C(C)(C)Oc2ccc([C@H]3CC3(Cl)Cl)cc2)CCO1
+",[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][C@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=C][Ring1][O][C][C][O][Ring2][Ring1][=Branch2],4.579,0.70400801494,3.52028946852605
+240095,"C[C@H]1C[C@@H](C)CN(C(=O)CN2CC[NH+]([C@H]3CC[C@@H](C)C3)CC2)C1
+",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][O][C@H1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][=Branch1],0.88,0.848226988306,4.70401019317874
+25040,"Cc1ccc(C(=O)NCC(=O)N2CCCC[C@@H]2CCOC(C)C)cc1C
+",[C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2][C],3.22944,0.79937328171,2.63670756038302
+228871,"C[C@@H]1[NH2+]CC[C@H]1C(=O)NCc1cccc(C(=O)[O-])c1
+",[C][C@@H1][NH2+1][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],-1.3619,0.742492996544,4.26082205963854
+245832,"COC(=O)c1oc(C[NH+](C[C@H]2CCCCO2)C(C)C)cc1C
+",[C][O][C][=Branch1][C][=O][C][O][C][Branch2][Ring1][Ring1][C][NH1+1][Branch1][#Branch2][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=Ring1][P][C],1.73702,0.819478452313,4.25820322816051
+70206,"CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)c3nc(C4CC4)no3)nnc12
+",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][Ring2][S][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=N][N][=C][Ring2][Ring1][=Branch2][Ring1][S],3.5679,0.448979519586,3.11906561558202
+71345,"Cc1ccc(NC(=O)N2CC[C@H]3CCCC[C@@H]32)s1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2][S][Ring1][P],3.85292,0.794567751414,3.16413035856233
+44421,"Cc1ccn2c(C[NH+](C)Cc3cc(C)on3)cnc2c1
+",[C][C][C][=C][N][C][Branch1][P][C][NH1+1][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][N][=C][Ring1][#C][C][=Ring2][Ring1][Ring1],1.15404,0.784039013257,4.10316056671566
+181734,"CN(C)C(=O)c1cccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][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][Branch1],1.6159,0.666693484098,2.17741218177135
+228085,"CC(C)(O)CNC(=O)[C@H](Sc1cc(F)ccc1F)c1ccccc1
+",[C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=C][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6853,0.759318032258,2.77657223854574
+198790,"O=C(Nc1ccc(CCN2CCOCC2)cc1)C(=O)N[C@H]1CCc2ccccc21
+",[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.3035,0.766337282098,2.58784111461253
+111838,"C[NH2+][C@@H](C)c1c(F)cccc1N1CCO[C@H](C#N)C1
+",[C][NH2+1][C@@H1][Branch1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][O][C@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2],0.80868,0.892883812809,4.28009172582141
+89239,"O=C(c1cccs1)N1CCc2[nH]c3ccccc3c2C1
+",[O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N],3.4279,0.714031566136,2.15247094532625
+148427,"COc1ccc([C@H](O)[C@@H](C)NC(=O)Nc2ccc(-n3cccn3)cc2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch2],3.1245,0.617125068109,2.84069545138992
+234893,"C[C@H](Nc1ncnc(NNC(=O)c2ccco2)c1[N+](=O)[O-])c1ccccc1
+",[C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=N][C][Branch1][=C][N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.9078,0.424169051287,2.84199866312701
+37017,"CC(C)(C)OC(=O)N1CCC(CNC(=O)NCc2cccc(C(F)(F)F)c2)CC1
+",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1],4.1517,0.746205850103,2.23241409386787
+191146,"C#CCN(CC#C)C(=O)CCCNC(=O)NC1CCCCC1
+",[C][#C][C][N][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],1.4935,0.558208854362,2.68040797257137
+219952,"CN(C)C(=O)c1ccc(F)c(NC(=O)NC[C@H](O)c2ccccc2F)c1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch1],2.5217,0.76238568805,2.5465104585412
+64837,"CC/C(=C/C(=O)N(C)C[C@H](C)C(=O)NC)c1ccc(C)cc1
+",[C][C][/C][=Branch2][Ring1][Branch1][=C][/C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.62892,0.818647291534,3.02944885313871
+194504,"O=C(Cc1c[nH]c2ccccc12)N1CCC(CN2CCOCC2)CC1
+",[O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N],2.2812,0.929878432263,2.17299635052176
+160041,"c1ccc2c(c1)C[C@@H](C[NH+]1CCC[C@H]3CCCC[C@@H]31)S2
+",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][S][C][NH1+1][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][S][Ring1][P],2.9409,0.868534046095,4.78709426293362
+233150,"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCC(=O)N2CCCc3ccccc32)C1
+",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][=Branch1],0.3306,0.753105882743,3.82256647293908
+25772,"COc1ccccc1C[NH+](C)Cc1nc([O-])c2ccc(Cl)cc2n1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C][=N][C][Branch1][C][O-1][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][N],1.5803,0.770598209825,3.91603067128947
+78397,"C[C@H](CCO)N(Cc1ccccc1)Cc1ccc(C#N)cc1F
+",[C][C@H1][Branch1][Ring2][C][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F],3.47048,0.832846107831,2.70020331726597
+154207,"CCCC[NH+](C)CC1CCN(C(=O)NCC(=O)N2CCCC2)CC1
+",[C][C][C][C][NH1+1][Branch1][C][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][P],0.3452,0.718829850241,3.6052700378053
+42496,"CCOc1ccc(O)c(C[NH+]2CCC(CNC(=O)c3cnn(C)c3)CC2)c1
+",[C][C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][NH1+1][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][Branch2],0.7493,0.680372497733,3.43405463316669
+182686,"Cc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)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][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1],3.59582,0.88226604548,1.52623278646715
+227266,"CCS(=O)(=O)c1ccc(NC(=O)N(C)CCOc2cc(C)cc(C)c2)cc1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1],3.63974,0.762599582748,2.16065652316858
+124478,"Cc1cccc(-c2ccc(C(=O)N[C@@H](C)c3nncn3C)c(=O)[nH]2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],1.96982,0.765228032034,2.83400595544765
+89031,"CNC(=O)C1CCN(C(=O)c2cc3c(s2)CC[C@H](C)C3)CC1
+",[C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][C],2.4711,0.909237613326,2.76051823952051
+186672,"Cc1ccc(Cl)c(O[C@H](C)C(=O)NNc2ccc(F)cc2)c1
+",[C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1],3.69812,0.802401306249,2.40544332596236
+151619,"O=C(NCCn1c(-c2ccncc2)nc2cccnc21)Nc1ccccc1Br
+",[O][=C][Branch2][Ring1][O][N][C][C][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],4.0775,0.474757134964,2.30457752590094
+223201,"C[NH2+][C@]1(C(=O)OC)CCC[C@@H](OCC(F)(F)F)C1
+",[C][NH2+1][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C@@H1][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S],0.6129,0.775815281391,4.46487466329606
+153761,"O=C(NCc1ccccc1-n1cccn1)N1CCc2ccc(O)cc2C1
+",[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O],2.8458,0.759081698868,2.33082867974706
+205922,"CC(C)CNC(=O)c1cccnc1OCC(C)C
+",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][C],2.5022,0.84260891255,2.03387476665126
+71263,"CN(CC[NH+]1CCCC1)Cc1ccc([S@@](C)=O)cc1
+",[C][N][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2],0.5345,0.839043465716,4.29925457854644
+60423,"Cc1cc(C)c(NC(=O)C[C@H](C(=O)[O-])[NH+]2CCN(C)CC2)c(C)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],-1.11074,0.75413636358,4.15831433644784
+183061,"CC[C@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1
+",[C][C][C@H1][Branch1][C][C][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],-0.2091,0.681981938437,4.05527087833582
+41831,"Cc1ccccc1C[NH+]1CCC(NC(=O)NC2CCCCCCC2)CC1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][C],2.95442,0.754135455266,3.16108596719645
+207293,"Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C)CC4)n(Cc4ccccc4)c3nc12
+",[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][=C][Ring2][Ring1][#Branch2],2.39352,0.515748966745,2.39709177620395
+148866,"CCSc1nnc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)s1
+",[C][C][S][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][S][Ring2][Ring1][Ring1],3.77264,0.583841856689,2.60368181872522
+246783,"COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1cc(Cl)ccc1Cl
+",[C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],2.8594,0.791731278269,2.51167508295992
+125179,"CCc1ccsc1[C@H]([NH3+])c1csc2ccccc12
+",[C][C][C][C][=C][S][C][=Ring1][Branch1][C@H1][Branch1][C][NH3+1][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.8565,0.727106857268,3.52058240223672
+167654,"CC(C)(C)OC(=O)N[C@H](C(=O)N1CCO[C@H](c2ccccc2F)C1)c1ccccc1
+",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.9916,0.792659853564,3.02928917663574
+101798,"N#Cc1ccccc1NC(=O)C(=O)NC[C@]1(O)CCOc2ccccc21
+",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],1.28328,0.729832450739,2.98671987847034
+181773,"Cc1nnc(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)n1-c1ccccc1
+",[C][C][=N][N][=C][Branch2][Ring2][C][S][C][C][=Branch1][C][=O][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][N][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],4.73392,0.341898041246,2.51463359099685
+153855,"C[C@H]1CN(c2ccc(NC(=O)Nc3cnn(CCO)c3)cc2F)C[C@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][C][=C][Ring2][Ring1][C][F][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2],2.2721,0.745047393681,3.14879284084257
+44283,"CC[C@H](Nc1ncc(Cl)cc1F)c1nc(C)cs1
+",[C][C][C@H1][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],4.20222,0.878425176449,3.07195018921896
+140887,"CCCC[C@H](C(=O)[O-])[C@@]1(O)CCCc2ccccc21
+",[C][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],1.7668,0.884808591203,3.65640086950791
+149316,"O=C(NC1CCCC1)[C@H]1CCCN(c2nnc(N3CCCCC3=O)s2)C1
+",[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][S][Ring1][N][C][Ring2][Ring1][C],2.3302,0.8723282893,2.9364044227312
+159772,"CCc1nn(C)cc1CNc1cccc(N2CCOC2=O)c1
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N],2.5512,0.919853079419,2.55392775279115
+31995,"O=C(Nc1ccc(N2CCC[C@H](C[NH+]3CCCC3)C2)c(C(=O)[O-])c1)c1ccccc1Cl
+",[O][=C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][C@H1][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1.8509,0.721609943123,3.85701731903342
+23787,"Cc1cc(CNC(=O)c2scnc2C2CC2)ccc1F
+",[C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][C][F],3.39802,0.918806763889,2.43352980638045
+52489,"COC(=O)c1c(SCc2cc(C)on2)nc(=O)[nH]c1C
+",[C][O][C][=Branch1][C][=O][C][C][Branch1][=N][S][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][C][=Branch1][C][=O][NH1][C][=Ring1][#C][C],1.45364,0.522778357602,2.62458600518165
+82302,"CC(C)C(=O)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccccc1
+",[C][C][Branch1][C][C][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][C][=C][Ring1][=Branch1],4.0015,0.694660550854,3.09895799599858
+65713,"O=C(CCc1cccc([N+](=O)[O-])c1)Nc1c(F)cccc1F
+",[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][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],3.4443,0.664754021174,1.90116345806948
+43422,"CC(=O)c1ccc(NC(=O)NCC(=O)Nc2cccc(F)c2)cc1C
+",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][C],3.09692,0.720028243065,1.91324320942079
+29493,"COc1ccc(C(=O)Nc2ccc(F)cc2Cl)cc1S(=O)(=O)N1CCCC1
+",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],3.5245,0.79587534346,1.95239734645341
+71180,"O=C(NCc1ccc(F)cc1)N1CCCC[C@H]1c1nc(-c2ccccc2)no1
+",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],4.3125,0.70168406692,2.53289654428746
+213257,"C#CCN(CC#C)CC(=O)N[C@@H](C)C(=O)N(C)C
+",[C][#C][C][N][Branch1][Ring2][C][C][#C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C],-0.8523,0.653339083963,3.40325335779507
+167262,"O=C(NCC[NH+]1CCCCC1)N1CCC(OCc2ccccc2)CC1
+",[O][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],1.446,0.827166071141,3.24244707817248
+85071,"COc1cc(-c2nc3sc4ccccc4n3c2NC(C)(C)C)cc(OC)c1O
+",[C][O][C][=C][C][Branch2][Ring1][N][C][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Ring1][N][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O],5.1492,0.47911279023,2.60509097661533
+175597,"Fc1cc([C@@H]2OCC[C@H]2NCc2cccnc2)ccc1Cl
+",[F][C][=C][C][Branch2][Ring1][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Cl],3.4939,0.917646214684,3.12865766542863
+217443,"CC(C)(C)c1nn([C@@H]2CCS(=O)(=O)C2)c(N)c1Cl
+",[C][C][Branch1][C][C][Branch1][C][C][C][=N][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring1][=N][Cl],1.7758,0.861500009312,3.36301996990636
+174051,"Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)[O-])ccc23)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][N][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][Branch1],2.88792,0.56737792821,2.6118750055384
+2332,"CSc1nnc(S[C@H](C(=O)Nc2ccc(C)c(C)c2)C(C)C)s1
+",[C][S][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][S][Ring2][Ring1][Branch1],4.63224,0.720936655115,2.88697910762946
+103043,"Cc1csc(N(C(=O)c2cnc(Cc3ccccc3)s2)C2CC2)n1
+",[C][C][=C][S][C][Branch2][Ring1][S][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][#Branch1],4.30802,0.656729018759,2.59437862338801
+38471,"CN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)cc1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1],2.3334,0.697203788311,2.55458023102224
+66467,"C[C@@H](NC(=O)CN1CCO[C@H]2CCCC[C@@H]21)C1CC1
+",[C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][C][C][C][Ring1][Ring1],1.5445,0.846885808635,3.33431149561965
+48545,"CC[NH2+][C@H](Cc1cnn(CC)c1)C[NH+](C)C
+",[C][C][NH2+1][C@H1][Branch1][=N][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][NH1+1][Branch1][C][C][C],-1.4581,0.620389905508,5.10742287493902
+146436,"Cc1cccn2c(=O)c(C(=O)N3CCCc4cc(F)cc(F)c43)cnc12
+",[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N][=C][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],2.87412,0.669272140518,2.55401979504848
+147055,"O=C(NC1CC1)c1cnc2snnc2c1
+",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][N][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],0.9785,0.830465282889,2.57403115100427
+235857,"NC(=O)CC[C@H]1CCC[NH+](C2CCSCC2)C1
+",[N][C][=Branch1][C][=O][C][C][C@H1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][S][C][C][Ring1][=Branch1][C][Ring1][N],0.4424,0.7838778306,4.87913682777893
+159238,"Cc1noc2ncn(CC(=O)c3ccccc3)c(=O)c12
+",[C][C][=N][O][C][N][=C][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=Ring1][S],1.57582,0.680453570017,2.1884510180635
+84167,"Cc1csc(C[S@](=O)[C@@H](C)c2ccccc2)n1
+",[C][C][=C][S][C][Branch2][Ring1][C][C][S@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S],3.46142,0.828880409327,3.3663383191447
+242427,"CC(C)CN1CCO[C@H](CNS(=O)(=O)/C=C/c2ccccc2)C1
+",[C][C][Branch1][C][C][C][N][C][C][O][C@H1][Branch2][Ring1][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],1.9335,0.83006990692,2.88705396815355
+183750,"Cn1cnc(S(=O)(=O)NCc2ccsc2)c1Cl
+",[C][N][C][=N][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][#C][Cl],1.6135,0.938838732159,2.65112681097312
+210654,"CCO[C@@H](C)c1nc(C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)cs1
+",[C][C][O][C@@H1][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][=C][S][Ring2][Ring1][C],2.9835,0.903181665188,3.52203703475351
+240824,"CCCNC(=O)c1ccc(NC(=O)C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1Cl
+",[C][C][C][N][C][=Branch1][C][=O][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][Cl],2.9228,0.782398330462,2.92360518126402
+150799,"[NH3+][C@@H]1CC[C@@H](Nc2cc(F)c(F)cc2F)C1
+",[NH3+1][C@@H1][C][C][C@@H1][Branch1][P][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Ring1][#C],1.6788,0.752845740132,3.79185622663849
+209076,"CCc1ccc(CCC(=O)N2CC[C@H](C(=O)OC)c3ccccc32)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][Branch2],3.8751,0.743498883941,2.59622466017512
+91866,"O=C(CSc1nnnn1-c1ccc(Cl)cc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
+",[O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.6237,0.480666099469,2.82564843398589
+29526,"CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(=O)n(C)n3)n2)cc1
+",[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1],1.7922,0.703678649926,2.2226433707449
+59221,"Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2cc(Cl)ccc2Cl)o1
+",[C][C][=C][C][=C][Branch2][Ring1][#C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=S][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][=Branch2],5.68902,0.539888168618,2.29439310692728
+222882,"COC(C)(C)C[C@H](C)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
+",[C][O][C][Branch1][C][C][Branch1][C][C][C][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],2.6138,0.607478311502,2.92160456575794
+42867,"Cc1nn(C)c(C)c1CN(C(=O)Nc1ccc(-n2cncn2)cc1)C1CC1
+",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][Ring1][Ring1],2.81414,0.748862323759,2.46291604280968
+195548,"COc1ccc(-c2noc(CC[NH+]3CCCN(c4ncccn4)CC3)n2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][NH1+1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],0.8729,0.689021813316,3.68401367396942
+37411,"COc1ccc(C(=O)[O-])cc1-c1cc(C)c(F)cc1F
+",[C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][Branch1][C][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],2.31232,0.865959734164,2.46082861590426
+11383,"N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1
+",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][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],1.82558,0.757388560571,2.68588625008655
+88992,"CCc1noc(-c2ccc(CCN[C@H](C)c3scnc3C)cc2)n1
+",[C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][C][N][C@H1][Branch1][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][Ring1][P][=N][Ring2][Ring1][=Branch1],3.95722,0.679861240548,2.93075727959165
+236380,"COc1ccc(Cn2c([O-])c(C(=O)Cc3cccc4ccccc34)c(C)c(C#N)c2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][N][C][N][C][Branch1][C][O-1][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][#C],3.7375,0.416095283467,2.62878595854948
+112635,"CCOc1ccc(CC(=O)Nc2cc(C)nn2-c2ccc(C)nn2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],2.85904,0.732857138216,2.22385069528487
+69139,"CCn1c(SCC(=O)c2ccc(C)cc2C)nc2ccccc2c1=O
+",[C][C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O],4.00824,0.381433303566,2.00064354386895
+122256,"O=C(NCC1CCN(c2cc[nH+]cc2)CC1)c1c(F)cccc1Cl
+",[O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],2.9396,0.914655187498,3.0471940080034
+103562,"Cc1ccc(C)c(CS(=O)(=O)Cc2ncoc2C(C)C)c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2],3.52984,0.827812794238,2.81055536132286
+200176,"Cc1ccccc1NC(=O)c1cn2ncnc2nc1C
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][N][=C][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][C],1.99344,0.774373538122,2.20510769822545
+211131,"Cc1ccc(NC(=O)c2ccc(OC[C@H]3CCCO3)c(Br)c2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][Branch1][C][Br][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],4.56762,0.778109041836,2.32727366755152
+240855,"COC(=O)[C@@H](NC(=O)C1=CCCC1)c1ccc(F)c(F)c1
+",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.4054,0.86805689942,2.88260690355312
+192545,"Cc1cc(Br)ccc1-n1c(=S)[nH]c2cnccc21
+",[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=S][NH1][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],4.15401,0.656951952779,2.44075388753038
+242510,"C[C@H]1CCN(C(=O)Nc2ccc(F)cc2C(F)(F)F)C[C@H]1O
+",[C][C@H1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@H1][Ring2][Ring1][Ring2][O],3.0791,0.771994902578,3.0329194100059
+227868,"COC(=O)[C@@H]1CCC[C@H]1NC(=O)c1ncn(-c2ccccc2)n1
+",[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O],1.3388,0.870174555408,3.11032165013812
+86970,"O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)/C(=C/c3ccccc3F)SC2=S)c1
+",[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][/C][=Branch1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][Ring1][=C][=S][=C][Ring2][Ring1][Branch2],0.9585,0.56364000436,3.11491286412492
+179481,"CCCCN(C(=O)c1ccc(F)cc1)C1=C[C@@H]2CC[C@H](C1)[NH+]2C
+",[C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][NH1+1][Ring1][=Branch1][C],2.4013,0.886360203247,4.99466078821137
+5546,"Cc1nn2c(C)c(C(=O)NCc3ccccc3F)cnc2c1-c1ccc(F)cc1
+",[C][C][=N][N][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.22134,0.543132711419,2.24579268887582
+201977,"CS[C@H]1CCC[C@@H]1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1
+",[C][S][C@H1][C][C][C][C@@H1][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],2.9567,0.771107669205,3.40351051846385
+156630,"Cc1nccc(N2CCC[C@@H]2Cn2cccn2)n1
+",[C][C][=N][C][=C][C][Branch1][S][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][P],1.65052,0.828957857938,3.00600064495191
+194246,"Cc1nccn1-c1ccc(CN[C@H](C)c2nccs2)cc1F
+",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=C][C][N][C@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][F],3.62712,0.761271351577,2.90742203250172
+178402,"Cc1cc(NC(=O)N2CCC[C@@H]2Cc2ccccc2Cl)no1
+",[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring2][Ring1][Branch1],3.87542,0.903595259914,2.67707038415007
+227434,"COc1cccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c1OC
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][=N][O][Ring1][N][=C][Ring2][Ring1][C][O][C],2.1091,0.796286479383,2.304481598945
+188858,"N#CC(C#N)=CNC1CC[NH+](Cc2ccccc2)CC1
+",[N][#C][C][Branch1][Ring1][C][#N][=C][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],0.75456,0.804782205142,4.02593648504661
+90921,"Cc1cccc2nc(C[NH+]3CCC(OCc4ccccc4F)CC3)cn12
+",[C][C][=C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][=C][N][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],2.54592,0.761994088578,3.48009952994949
+3462,"O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1
+",[O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],3.9723,0.857406269611,1.84635565466875
+194499,"O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2cccs2)CC1
+",[O][=C][Branch2][Ring1][N][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][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C],0.8108,0.644674395158,3.46705291555108
+227105,"CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2cccc(C)c2C)CC1
+",[C][C][C][C@@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][NH1+1][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C],1.71524,0.774193837769,4.21958061486933
+35247,"O=C([O-])CCCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
+",[O][=C][Branch1][C][O-1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][#Branch2],0.3068,0.585019732998,2.65187203791012
+53123,"Cc1ccc(/C=N\NC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CCCC4)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][C][/C][=N][\N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][O],3.35652,0.534287288387,2.93486850019741
+195261,"Cn1ccnc(NC(=O)CCc2ccc(Br)cc2)c1=O
+",[C][N][C][=C][N][=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][=O],2.1141,0.933785926446,2.05967623495188
+185197,"COc1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][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][Ring2][Ring1][Ring2],3.5148,0.911234733936,1.80321028026368
+144869,"CCc1nc(CNc2cccc(C(=O)N3CCSCC3)c2C)no1
+",[C][C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][=C][Ring1][=C][C][=N][O][Ring2][Ring1][=Branch1],2.74152,0.892830511087,2.49676323877263
+47177,"C/C(=C1/SC(=O)N(c2ccccc2F)C1=O)c1ccc(O)cc1
+",[C][/C][=Branch2][Ring1][#Branch1][=C][/S][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],4.1623,0.807939512945,2.37874169605076
+148605,"CC1(C)CC[NH+](CC(=O)Nc2cc(Cl)ccc2N)C1
+",[C][C][Branch1][C][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][C],1.1755,0.738334339971,4.04587538722494
+26232,"N#C[C@@H](NC(=O)c1cn(Cc2cccnc2)nn1)c1cccc(Cl)c1
+",[N][#C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.36948,0.760499912044,2.88279084555754
+123171,"CS[C@@H]1CC[C@H](NC(=O)NCCc2cc(F)ccc2F)C1
+",[C][S][C@@H1][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1],3.0906,0.865871008682,3.15307148550685
+147118,"Cc1cc(C2(O)[C@H]3CCC[C@H]32)sc1Br
+",[C][C][C][=C][Branch1][=C][C][Branch1][C][O][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1][S][C][=Ring1][N][Br],3.43652,0.813367963385,4.323708029306
+90367,"O=C1CCCCN1CN(Cc1ccccc1)C[C@@H](O)c1ccco1
+",[O][=C][C][C][C][C][N][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1],2.7852,0.843895830036,2.89094818260168
+33693,"OCc1ccc2c(Br)ccc(Br)c2c1
+",[O][C][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Branch1][C][Br][C][Ring1][Branch2][=C][Ring1][N],3.8571,0.820067186631,2.12338946143178
+90685,"COc1cccc(C[C@H]2CN(Cc3nc(C(C)C)no3)CCO2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C@H1][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][C][O][Ring1][#C][=C][Ring2][Ring1][=Branch1],2.6451,0.808022968419,2.8017111257455
+141951,"Cc1cccc([C@@H](N)c2cc(C(F)(F)F)ccc2F)c1C
+",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][=C][Ring2][Ring1][Ring1][C],4.50944,0.775496929703,2.63300218585702
+128917,"CN(Cc1ccncc1)C(=O)C1(c2ccc(F)cc2F)CCCC1
+",[C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N],3.8302,0.826894347576,2.4143167406416
+102406,"CC(=O)Nc1ccc(C(F)(F)F)cc1NCc1ncc(C(C)C)o1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2],4.3873,0.810494344009,2.5373057033983
+77199,"CC[C@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(C(C)=O)CC2)CC1=O
+",[C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][C][Ring1][S][=O],2.2437,0.817459666355,2.93684031452679
+49184,"C[C@H]1[C@H](c2ccccc2)OC[C@@H](C)N1Cc1cn(C)nc1-c1ccncc1
+",[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][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],3.8326,0.685305839397,3.55442381965307
+57239,"C/C=C(/C)C(=O)Nc1ccc(-c2nccs2)cc1
+",[C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O],3.7148,0.828557457313,2.2496308106073
+7452,"Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc2c(c1)OCCO2
+",[C][C][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=C][Branch1][C][N][C][Branch1][Ring1][C][#N][=C][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.6826,0.761849340512,2.63922595516013
+74913,"CNC(=O)c1ccc(S(=O)(=O)N2CCC(C3OCCO3)CC2)cc1
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2],0.8198,0.879159932207,2.27968936507599
+193291,"C#CCOc1ccc([C@@H]2NC(=O)[C@@H]3COCCN32)cc1OCC
+",[C][#C][C][O][C][=C][C][=C][Branch1][P][C@@H1][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S][O][C][C],0.9265,0.831160485929,3.54002234943882
+213918,"CN1C(=O)CC[C@@H](C(=O)NC2CCCCC2)[C@@H]1c1cccc(F)c1
+",[C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][Ring1][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.1841,0.910604491399,2.98902874943896
+190212,"CS(=O)(=O)N1CCO[C@H](CNc2nnc(C3CCC3)o2)C1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][C][C][N][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][C][Ring1][P],0.4094,0.85789196627,3.21964603946105
+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
+163712,"COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)Cc1csc(C)n1
+",[C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1],2.84922,0.744531279676,2.16856573451229
+68597,"O=C(NC[C@@H]1CCCO1)C(=O)Nc1cnc(-c2ccccc2)s1
+",[O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],2.0438,0.84429793693,2.81920380830192
+107884,"CC/[NH+]=C(/NCC(C)C)N[C@H]1CC[C@H](SC)C1
+",[C][C][/NH1+1][=C][Branch1][Branch2][/N][C][C][Branch1][C][C][C][N][C@H1][C][C][C@H1][Branch1][Ring1][S][C][C][Ring1][#Branch1],0.5622,0.507954779463,4.54122989033947
+20634,"COc1ccccc1[C@H](N)c1nc(C(=O)[O-])c[nH]1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][NH1][Ring1][Branch2],-0.1701,0.804067627982,3.5311634199882
+8296,"Cc1ccnc(NC(=O)CN(C)C(=O)c2ccnc3ccccc23)c1
+",[C][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],2.64892,0.792925438917,2.1175431104995
+119448,"Nc1ccc(OCC(=O)c2ccccc2)cc1
+",[N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],2.5305,0.643625164218,1.5089931124528
+233227,"O=C(OCc1cnn(-c2ccccc2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
+",[O][=C][Branch2][Ring1][Ring2][O][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][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],3.7377,0.350215484328,2.21075613031243
+146276,"Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccccc3)[C@@H]4C2=O)no1
+",[C][C][=C][C][Branch2][Ring2][Ring2][N][C][C@@][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1][=O][=N][O][Ring2][Ring1][=Branch2],1.90812,0.859270329845,4.80496661138319
+51211,"Cn1c(C(=O)Nc2cnc3n2CCCC3)cc2cccc(Cl)c21
+",[C][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1],3.6168,0.760882938837,2.67521459814866
+246994,"C=CCOC(=O)c1c2c(nc3ccc(C)cc13)CCN(C(=O)c1ccccc1F)C2
+",[C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][O][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][#Branch1],4.22362,0.46323434773,2.41140181554362
+15337,"CCCNc1nnc(S[C@H](C)C(=O)NC(=O)Nc2ccccc2)s1
+",[C][C][C][N][C][=N][N][=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][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2],3.1889,0.642708427316,2.60615804685508
+242348,"CC(C)n1ccc2cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)ccc21
+",[C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch2][Ring1][N][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][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2],3.4885,0.671784638565,2.70122688491494
+247785,"NC(=O)CN1CCC[C@@H]1c1ccnc(-c2ccc(Cl)cc2)n1
+",[N][C][=Branch1][C][=O][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=N],2.4192,0.939946161627,2.74465060393029
+64589,"Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(F)cc1
+",[C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=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][=C][Branch1][C][C][N][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.80944,0.489049530193,3.31075096115773
+160087,"C[C@@H](CO)CS[C@@H](C)C[C@@](C)([NH3+])C(=O)[O-]
+",[C][C@@H1][Branch1][Ring1][C][O][C][S][C@@H1][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],-1.1229,0.615697729267,4.97092225659405
+95151,"CC(C)C(=O)N1CCC[C@H]1C(=O)Nc1cccc(N2CCCCCC2)c1
+",[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][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N],3.6525,0.871026514998,2.46195251880298
+147119,"O=C(Nc1ccc(F)c(F)c1)c1cccc(NC(=O)c2c[nH]c(-c3n[nH]c4ncccc34)c2)c1
+",[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=N][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1],4.7358,0.291102862212,2.60357010341203
+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
+112420,"COC(=O)[C@H]1CCN(C(=O)[C@H](C)Oc2ccccc2C#N)c2ccccc21
+",[C][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],3.01908,0.770931334141,3.08306186918266
+205859,"CC(C)CC1=NN=C2CCN(C(=O)c3ccc4c(c3)CCO4)C[C@H]21
+",[C][C][Branch1][C][C][C][C][=N][N][=C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C@H1][Ring1][P][Ring2][Ring1][Ring2],2.9403,0.849980382569,3.45538804882242
+181004,"COC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)[C@H]1c1ccccc1Cl
+",[C][O][C][=Branch1][C][=O][C][=C][Branch1][S][C][S][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][#N][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.94218,0.516019989737,3.26557010189206
+230832,"Cc1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c(Br)c1
+",[C][C][=C][C][=C][Branch2][Ring1][O][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][C][Branch1][C][Br][=C][Ring2][Ring1][#Branch1],3.77502,0.814311282199,2.11338848711287
+82492,"CCCN[C@@]1(C#N)CCC[C@H](OC2CCC2)C1
+",[C][C][C][N][C@@][Branch1][Ring1][C][#N][C][C][C][C@H1][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][C][Ring1][=N],2.76008,0.793589903666,3.5994383191447
+682,"O=C(C1CCC1)N1CCC[C@H]1c1nc2cc(-c3ccccc3)ccc2o1
+",[O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring1][#C],4.9584,0.644820706199,2.60498215552472
+93526,"CC(C)CCN1C(=O)C2=C3CCCC[C@H]3SC2=N[C@@H]1SCC(=O)[C@@H]1C=CC=N1
+",[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][C][C][C@H1][Ring1][=Branch1][S][C][Ring1][=Branch2][=N][C@@H1][Ring1][=C][S][C][C][=Branch1][C][=O][C@@H1][C][=C][C][=N][Ring1][Branch1],3.8543,0.611069664167,4.95681714803984
+203762,"Cn1c(=O)n(CCC(=O)NCc2cccc(NS(C)(=O)=O)c2)c2ccccc21
+",[C][N][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],1.418,0.630313777812,2.163648964781
+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
+171343,"O=C(Nc1ccccc1C(F)(F)F)c1cnn(Cc2ccccc2Cl)c1
+",[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=N],4.8559,0.672987519235,2.07032053266703
+245814,"Cn1ccc(C(=O)N[C@H](CN2CCCC2=O)c2ccccc2)cc1=O
+",[C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][#Branch1][=O],1.4788,0.905627340933,2.71039699398657
+226968,"COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)N[C@H](C)c2ccccc2)c1C
+",[C][O][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][C],4.72552,0.519134898451,2.49142520028204
+9540,"O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cccc2cn[nH]c12
+",[O][=C][Branch2][Ring2][=Branch1][N][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][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1],4.321,0.507030236007,2.51270080396148
+117101,"CC1=C(C(=O)Nc2ccc(C)c(C)c2)C2(CCCCC2)OC1=O
+",[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][C][Ring2][Ring1][Branch1][=O],3.81814,0.818500957672,2.84537914197012
+67106,"[NH3+][C@H](Cc1ccccc1Br)[C@@H]1CCOC2(CCOCC2)C1
+",[NH3+1][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C@@H1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O],2.5779,0.903846763107,4.39774686497346
+150339,"COc1ccc(OC)c(NC(=O)C2=C(C)Nc3nnnn3[C@@H]2c2ccccc2F)c1
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][N][=N][N][Ring1][Branch1][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][N],2.757,0.662966762507,3.05131158329556
+214149,"CC(C)([C@@H]([NH3+])C1CC1)[NH+]1CCCC1
+",[C][C][Branch1][C][C][Branch1][#Branch2][C@@H1][Branch1][C][NH3+1][C][C][C][Ring1][Ring1][NH1+1][C][C][C][C][Ring1][Branch1],-0.5358,0.614471310558,5.63530721653258
+53436,"Clc1ccc(COCC2CC[NH2+]CC2)c(Cl)c1
+",[Cl][C][=C][C][=C][Branch1][N][C][O][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][S],2.4834,0.896375642438,3.35325841857525
+134096,"CC1CCC(NC(=O)[C@]2(C)CCC(=O)N2CCc2ccccc2)CC1
+",[C][C][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],3.3051,0.876777685824,2.78871162020543
+8052,"Cc1c2c(cc3c1O/C(=C\c1ccccc1Cl)C3=O)CN(Cc1cccnc1)CO2
+",[C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][O][/C][=Branch1][O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][Ring2][Ring1][N],5.01172,0.536115537864,2.78207986828196
+126739,"Cc1ccc2ncc(C(=O)N(c3cccc([N+](=O)[O-])c3)C3CCCC3)n2c1
+",[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][C][C][C][Ring1][Branch1][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2],4.14032,0.494844152139,2.64198989790196
+82853,"Cn1c(-c2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc2ccccc21
+",[C][N][C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][P][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],4.0982,0.506565871645,2.2891963760392
+51801,"C#CCNC(=O)c1ccnc(OC2CCCCC2)c1
+",[C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N],2.1561,0.844788463035,2.39554936310494
+188023,"O=C([O-])c1ccc(/N=C2\S[C@@H](Cc3ccc(F)cc3)C(=O)N2Cc2ccccc2)cc1
+",[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][Ring1][/N][=C][\S][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],3.5636,0.581512724937,3.00338637694181
+201530,"O=S(=O)(c1c(F)cccc1F)N1CCN(S(=O)(=O)N2CCCCC2)CC1
+",[O][=S][=Branch1][C][=O][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C],1.0018,0.75396241952,2.30574487407904
+226824,"CN(C)C(=O)c1ccc(CNC(=O)C(=O)Nc2cccc(F)c2)cc1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],1.7824,0.836890430292,1.85989939671176
+191717,"Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)Nc1ccc2c(c1)OCCO2
+",[C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],4.13402,0.520317561876,2.42712678052548
+42908,"C[C@@H]1C[NH+](CCC(=O)N2CCOCC2)C[C@@H](C)S1
+",[C][C@@H1][C][NH1+1][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][S][Ring1][P],-0.356,0.790382332594,4.58844938049063
+205651,"CC[C@@H]1SC(=S)N(Cc2nnc(-c3ccc(C)cc3)o2)C1=O
+",[C][C][C@@H1][S][C][=Branch1][C][=S][N][Branch2][Ring1][=Branch1][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N][C][Ring2][Ring1][Ring1][=O],3.18392,0.789384263902,2.93643585738651
+239790,"COc1ccc(N/C(=N/C(=O)c2ccc(C)c(C)c2)NCc2ccncc2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][/C][=Branch2][Ring1][Ring2][=N][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],4.10514,0.489131810343,2.25687418936182
+183390,"COc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(OC)c1OC
+",[C][O][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],2.0002,0.666125712945,2.0744652415294
+59839,"C[C@H]([C@@H](C)Cl)[C@@H]1CCOC2(CCSCC2)C1
+",[C][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][Cl][C@@H1][C][C][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][O],3.9422,0.673750212438,4.87456230349102
+156084,"CCc1ccc(CNC(=O)[C@@H](CC)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][Ring1][P][=O][C][=C][Ring2][Ring1][#C],4.02894,0.450769395612,2.91440366966735
+122044,"Cn1cc(CCNC(=O)c2ccc(N3CCc4ccccc4C3)cc2)cn1
+",[C][N][C][=C][Branch2][Ring1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][S][C][=N][Ring2][Ring1][#Branch2],2.9553,0.75389228323,2.1309078508351
+163372,"N#Cc1cncc(N2CCC[C@@H]([NH3+])C2)c1
+",[N][#C][C][=C][N][=C][C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][NH3+1][C][Ring1][#Branch1][=C][Ring1][=N],0.16398,0.724959582735,3.73135998220986
+158878,"CCn1c(CC2CCN(Cc3[nH+]ccn3C)CC2)n[nH]c1=O
+",[C][C][N][C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N][=N][NH1][C][Ring2][Ring1][Ring1][=O],0.1986,0.878850478775,3.62202665389005
+6044,"Cc1nn(C)c(=O)c(C(=O)N2CC[C@@H](C(=O)[O-])[C@@H]2C)c1C
+",[C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C],-1.00236,0.731505785208,3.85403249060345
+180610,"CCn1nc(C)c(NC(=O)C(=O)N2CCC[C@H](Nc3ccccc3)C2)c1C
+",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][Branch2][C],2.56144,0.810355158279,2.77843125947803
+60529,"CCC[NH2+][C@H]1CC[C@H](N(C)C[C@@H]2CCC[NH+]2CC)C1
+",[C][C][C][NH2+1][C@H1][C][C][C@H1][Branch1][#C][N][Branch1][C][C][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][Ring1][#C],-0.1201,0.682254381988,6.09438946234875
+178238,"CC(C)c1ccc(C(=O)NNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])cc1
+",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1],0.9033,0.642862764982,3.34146223360186
+62896,"CC[NH+]1CCC(CCNC(=O)N2CCOc3ccccc3C2)CC1
+",[C][C][NH1+1][C][C][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][Ring2][Ring1][=Branch1],1.2955,0.882828445153,3.38946511168233
+25993,"C[C@@H]1CCN(CCCN2C(=O)CNC2=O)c2ccccc21
+",[C][C@@H1][C][C][N][Branch1][#C][C][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],1.9421,0.866028837921,2.92679976827461
+48695,"[NH3+][C@H]1CCCCC[C@H]1Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
+",[NH3+1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N],1.8262,0.457608816101,3.7543007423517
+191045,"Cc1noc(C)c1C[C@H](C)Nc1nc(C(F)(F)F)ccc1C#N
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][#N],3.62002,0.905624543086,3.17681579674679
+93126,"O=C(CCCCO)N1CCO[C@@H]2CCC[C@@H]21
+",[O][=C][Branch1][=Branch1][C][C][C][C][O][N][C][C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2],0.9289,0.737613405624,3.07827389158225
+96611,"COC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(OC)cc1
+",[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.015,0.877114338339,2.05725014278294
+240537,"O=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccc(Cl)cc1F
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F],3.2941,0.471694570828,2.26287485653487
+128693,"Cc1cc(O)cc(-c2ccc(C)cc2Cl)c1
+",[C][C][=C][C][Branch1][C][O][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][=C][Ring1][#C],4.32944,0.743733415083,1.90176385996372
+146245,"CN(C[C@@H]1CCCN(c2c([N+](=O)[O-])ncn2C)C1)C(=O)OC(C)(C)C
+",[C][N][Branch2][Ring1][O][C][C@@H1][C][C][C][N][Branch1][S][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][=C][N][Ring1][Branch2][C][C][Ring1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],2.4116,0.609457795304,3.2174282450983
+150676,"CCOc1ccc(C2(CNC(=O)c3ccc(Br)cc3F)CCOCC2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],4.4651,0.695978584882,2.29433095684302
+33602,"O=c1cc(COc2ccc(S(=O)(=O)c3ccccc3)cc2)c2cc3c(cc2o1)CCC3
+",[O][=C][C][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][O][Ring2][Ring1][O][C][C][C][Ring1][Branch2],4.6935,0.408823516198,2.26234831898701
+90293,"CC(C)n1nccc1C(=O)Nc1c[nH]cc(Br)c1=O
+",[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O],2.1671,0.910497437686,2.94530160624641
+128875,"Cc1cccc(-n2c([O-])nc3nc(NCc4ccc5c(c4)OCO5)ncc3c2=O)c1C
+",[C][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][Branch1][C][O-1][=N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=N][C],2.20694,0.54009449482,2.87593844863265
+108655,"CN(CCc1ccccn1)C(=O)c1cc(S(C)(=O)=O)ccc1Cl
+",[C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl],2.4532,0.828170995085,2.09439691583098
+212108,"CC(C)CCOc1ccc(NC(=O)NCC2(O)CCOCC2)cc1
+",[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],2.7745,0.711026792659,2.27851040579997
+10838,"CCOC(=O)c1cc2c(=O)n3ccccc3nc2[n+](CC(C)C)c1NC(=O)C(C)(C)C
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][N+1][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],2.9525,0.381762451421,3.0336015058002
+89748,"Nc1ccc(Cl)cc1COc1ccc(C(F)(F)F)cc1
+",[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],4.52,0.808954730607,1.88662628490193
+129406,"CN(C(=O)CSc1ccc(F)cc1F)[C@H]1CCc2ccccc21
+",[C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],4.2028,0.750694790548,2.6881550332423
+9533,"Cc1ccc2[nH]c(=O)c(/C=C3\SC(=S)N=C3[O-])cc2c1
+",[C][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][=N][/C][=C][\S][C][=Branch1][C][=S][N][=C][Ring1][=Branch1][O-1][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1],1.96792,0.822161946922,3.1972020591277
+188090,"Cn1cccc1C(=O)C(=O)NCc1ccco1
+",[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],1.1172,0.642438854502,2.3422531203021
+223223,"CCS[C@H]1CC[C@@]1([O-])CNC(=O)NCc1cn(-c2ccccc2)nn1
+",[C][C][S][C@H1][C][C][C@@][Ring1][Ring2][Branch1][C][O-1][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O],1.0811,0.780690198688,3.87688451194233
+197345,"CC[C@H](C)NC(=O)Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O
+",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S][=O],2.6196,0.75261052026,2.77628331808501
+112959,"Cc1nc(CC[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cs1
+",[C][C][=N][C][Branch2][Ring1][=Branch2][C][C][NH1+1][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=C][S][Ring2][Ring1][Branch1],2.77372,0.902523957573,3.46865653026368
+100805,"O=C(CSc1ccc(NC(=O)c2ccco2)nn1)Nc1ccc([N+](=O)[O-])cc1
+",[O][=C][Branch2][Ring1][=Branch2][C][S][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][=N][Ring1][=C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.9609,0.347577676444,2.29592042927805
+169731,"C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(N3CCCC3=O)cc2)C[C@@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring1][S][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2],2.431,0.861004223459,3.12685754529602
+236904,"COc1cccc(O)c1C[NH+]1CCC[C@@H](c2[nH]ncc2-c2ccc(Cl)cc2)C1
+",[C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][NH1+1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C],3.4068,0.604445633272,4.04098911102664
+174010,"CC[C@@H](C)C(=O)Nc1ccc2c(c1)NC(=O)CO2
+",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],2.0021,0.863701322913,2.57171080460358
+39453,"COc1ccc(CN2C(=O)C(=O)c3cc(C)cc(C)c32)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring2][O][C],3.05014,0.801577930605,2.0735509858082
+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
+124515,"CCS(=O)(=O)c1cccc(NC(=O)/C=C(/C)C(C)(C)C)c1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S],3.4111,0.849400481101,2.44033089315944
+106421,"C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NCc3ccccn3)ccc2S1
+",[C][C@H1][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][P][S][Ring2][Ring1][#Branch1],2.3829,0.871160958213,2.91555646314467
+219603,"O=C(Nc1cccc(F)c1)c1cnn2ncccc12
+",[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=N][N][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1],2.1207,0.76653525554,2.21345733513291
+93330,"O=C([O-])/C=C\C(=O)Nc1cc(C(F)(F)F)ccc1Cl
+",[O][=C][Branch1][C][O-1][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl],1.6034,0.868033475024,2.59493448198605
+108438,"COc1ccc(C)cc1[C@H](C)[NH2+][C@@H](c1ccco1)c1ccccc1OC
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],4.01922,0.673619228524,3.5674772142938
+64698,"Cc1ccn(C)c(=O)c1NC(=O)C(=O)N1CC[C@H]1c1ccc(Cl)cc1
+",[C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.25922,0.837743681868,2.96900581211272
+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
+228697,"Cc1cc(NCc2c[nH+]n(C)c2N)nc(C)n1
+",[C][C][=C][C][Branch1][=C][N][C][C][C][=NH1+1][N][Branch1][C][C][C][=Ring1][=Branch1][N][=N][C][Branch1][C][C][=N][Ring1][S],0.44034,0.822458286583,3.63476641817444
+229684,"CN1CCc2c1[nH+]c1ccccc1c2NC(=O)C[NH+]1CCN(C(=O)c2ccco2)CC1
+",[C][N][C][C][C][=C][Ring1][Branch1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N],0.2186,0.646907796536,4.18550831898701
+238119,"N#CC1(NC(=O)c2cc(Br)c[nH]2)CCCC1
+",[N][#C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][C][C][C][Ring1][=C],2.34338,0.874701552414,2.76121309073295
+137353,"NC(=O)c1cccc(C[NH2+]Cc2ccc3c(c2)OCCCO3)c1
+",[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][NH2+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=C][Ring2][Ring1][Ring2],1.2104,0.881316841106,2.966613481355
+36935,"O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(C(=O)[C@H]2CC24CCCCC4)CC3)CCN1
+",[O][=C][C][N][Branch2][Ring2][#C][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S][C][C][N][Ring2][Ring2][C],2.3585,0.736193732283,3.73434373403981
+10516,"COc1ccc(Cl)cc1NC(=O)C1CCN(c2cc(-n3ccnc3C)ncn2)CC1
+",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=N][Ring1][N][C][C][Ring2][Ring1][C],3.48782,0.656889131847,2.40957152826592
+221335,"C#Cc1cc(F)c(NC(=O)[C@H](C)Cc2c(C)noc2C)c(F)c1
+",[C][#C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Branch1][C][F][=C][Ring2][Ring1][Branch1],3.36824,0.862692435544,3.16253415902967
+178093,"CCOc1ccccc1CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O],3.4131,0.662838837128,1.99464430503329
+227864,"Cc1ccc([N+](=O)[O-])c(N[C@H](C)[C@@H]2CCC[NH2+]C2)c1
+",[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=C][N][C@H1][Branch1][C][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=C][Ring2][Ring1][C],1.67702,0.646921411924,4.11877358358629
+208125,"CN(C)[C@@H](C[NH2+][C@@H]1CCCC1(C)C)c1ccccc1
+",[C][N][Branch1][C][C][C@@H1][Branch1][=C][C][NH2+1][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4314,0.862633412531,3.96704586225102
+171129,"Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc([N+](=O)[O-])c2C)c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][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],4.01106,0.660180770736,2.39949495307433
+175885,"CCc1ccccc1NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
+",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][C][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C][Ring1][=Branch2],4.2977,0.543196147226,2.46437335662847
+206957,"CCCNC(=O)OCC1([NH3+])CCCC1
+",[C][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][NH3+1][C][C][C][C][Ring1][=Branch1],0.6773,0.714494872374,3.34137526024835
+211577,"Cc1cc(C(=O)N(C)[C@H]2CCSC2)sc1Br
+",[C][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][S][C][Ring1][Branch1][S][C][=Ring1][=C][Br],3.39652,0.815860608835,3.36582846934461
+77486,"CN(C)C(=O)[C@H]1CCC[NH+]1CCS(=O)(=O)c1ccc(Cl)cc1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.2492,0.852006366521,4.20107970987552
+225557,"CCN(Cc1ccccn1)C(=O)NCc1cn2ccsc2n1
+",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2],2.5225,0.785554555407,2.55297359757137
+235214,"C[C@H]1CCN(C(=O)c2cc(C#N)cs2)c2cc(Cl)ccc2S1
+",[C][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Branch1],4.80428,0.710156448318,3.21479491445847
+118738,"CC[C@H]1CCCN(C(=O)CC2([NH3+])CCC2)C1
+",[C][C][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][C][C][Ring1][Branch1][C][Ring1][=C],1.1897,0.779840411051,3.53910364416979
+26153,"Cc1ccc(CC(=O)Nc2ccccc2Sc2nc(Br)nn2C)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2],4.21842,0.648673917163,2.32778038027198
+225597,"C[NH+]1CCN(C[C@H](NC(=O)c2ccc3ncccc3c2)c2ccccc2)CC1
+",[C][NH1+1][C][C][N][Branch2][Ring1][P][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][O],1.5362,0.717903836018,3.39426915216739
+29525,"CC[NH+](CC)C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
+",[C][C][NH1+1][Branch1][Ring1][C][C][C][C@H1][Branch1][C][O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#C],3.3869,0.674808231126,3.61712439385312
+19635,"O=C(NCCCn1cccn1)N[C@H]1C[C@@H]1c1cccc(Cl)c1
+",[O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.7819,0.799832017919,3.02346288295244
+6924,"CC1=NCCN1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
+",[C][C][=N][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][C][Branch1][C][C][C],4.4795,0.75179450544,2.904254782012
+206352,"Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCN(C=O)CC3)n2)n1
+",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][N][=Ring2][Ring1][C][N][=Ring2][Ring1][Branch2],-0.65356,0.716581572295,2.65694332408873
+50867,"Cn1c(CNc2ccccc2OCC(F)F)nnc1-c1ccccc1
+",[C][N][C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][=N][N][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.7381,0.688974083828,2.24461277463818
+192179,"CCOC(=O)c1ccc[n+]([C@H](C)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],2.9121,0.357035823258,2.97657004684022
+51573,"CN(C(=O)c1c[nH]c2nccc(Cl)c12)[C@@H]1CCC[C@@H]1S(C)(=O)=O
+",[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@@H1][C][C][C][C@@H1][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],2.254,0.916925139788,3.69533623555271
+48926,"Cc1sc2nc(S[C@H](C)C(=O)Nc3ccccc3C#N)n(C)c(=O)c2c1C
+",[C][C][S][C][N][=C][Branch2][Ring1][Branch1][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][C],3.60282,0.522301136113,2.80293131965967
+212004,"OCc1cc(Cl)ccc1OC[C@@H]1CCCO1
+",[O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][C][C][C][O][Ring1][Branch1],2.3901,0.881669318991,2.45845689743826
+220416,"COc1ccc(C[NH+]2CCC(Cn3nc(C)cc3C)CC2)c(Cl)c1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1+1][C][C][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1][O][C],2.66564,0.836483377064,3.55186658113911
+198374,"C[C@H](NC(=O)Cc1c[nH]c2ccc(F)cc12)c1nc[nH]n1
+",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][N][=C][NH1][N][=Ring1][Branch1],1.845,0.688615685259,3.28057130673614
+58378,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)C1
+",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][=Branch1],-1.4311,0.625578887745,4.76951912732694
+9988,"COc1ccc(Br)cc1S(=O)(=O)N1CCCC[C@H]1C
+",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C],3.0208,0.834523494593,2.44359846414802
+155194,"O=C(c1cccc(F)c1)N1CCN(C(=O)c2cccnc2Nc2cccc(F)c2)CC1
+",[O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1],3.7016,0.677076839797,2.10533775718926
+166214,"CCOC(=O)NNC(=O)c1cc2c(C)nn(C)c2nc1C
+",[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][N][=C][Ring1][O][C],0.97604,0.815090055532,2.36918370140383
+25644,"CCC[C@H]1CCC[C@H]([NH2+]C[C@@H]2CN(C)CCO2)CC1
+",[C][C][C][C@H1][C][C][C][C@H1][Branch1][=C][NH2+1][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][C][Ring1][S],1.6294,0.775306380961,4.42343438606254
+55649,"O=C(CCCC(=O)c1ccccc1)Nc1ccc(Cl)cn1
+",[O][=C][Branch1][S][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],3.7267,0.803655280761,1.81815208197063
+182127,"COCc1nn2c(C)c(C(=O)OC(C)C)nnc2c1-c1ccc(F)cc1
+",[C][O][C][C][=N][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][=N][C][Ring1][=N][=C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.95042,0.646601143663,2.54258141254058
+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
+79144,"Cn1ccc(C(=O)N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)n1
+",[C][N][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][C@H1][Ring1][=N][C][C][C][NH1+1][Ring1][=Branch1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2],0.9836,0.865264647687,5.37575214267919
+5657,"O=C(Cn1ccc(=O)[nH]c1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1
+",[O][=C][Branch1][=C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][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][Ring1][=Branch1],1.7648,0.483768577929,2.28361601129471
+148247,"CC[C@H]1C[NH+](CC2CCN(C(=O)OC(C)(C)C)CC2)CCS1
+",[C][C][C@H1][C][NH1+1][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][S][Ring2][Ring1][Ring2],2.0438,0.864321095934,4.42315631769393
+235551,"C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)C=C1CCSCC1
+",[C][C@H1][Branch2][Ring1][Ring2][C][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][C][S][C][C][Ring1][=Branch1],4.206,0.797225691258,3.20308370927781
+95333,"COC(=O)/C(Br)=C/c1cccc(/C=C(\Br)C(=O)OC)c1
+",[C][O][C][=Branch1][C][=O][/C][Branch1][C][Br][=C][/C][=C][C][=C][C][Branch1][N][/C][=C][Branch1][C][\Br][C][=Branch1][C][=O][O][C][=C][Ring1][=N],3.5042,0.556928289102,2.99536707744272
+226266,"C[C@@H](OC(=O)C1CCCCC1)C(=O)Nc1ccc(C(N)=O)cc1
+",[C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2],2.236,0.815299637317,2.30094404581627
+148083,"CCn1cc([C@H]2C/C(=C3\C(=O)N=C([O-])N(C)C3=O)NN2C(C)=O)c2ccccc21
+",[C][C][N][C][=C][Branch2][Ring2][C][C@H1][C][/C][=Branch2][Ring1][Ring1][=C][\C][=Branch1][C][=O][N][=C][Branch1][C][O-1][N][Branch1][C][C][C][Ring1][=Branch2][=O][N][N][Ring1][#C][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],0.4281,0.599132963975,3.77875145397905
+130043,"COc1ccc(-n2ncc(C(=O)NC[C@H]3CCN(c4ccccc4)C3)c2C(F)(F)F)nn1
+",[C][O][C][=C][C][=C][Branch2][Ring2][O][N][N][=C][C][Branch2][Ring1][Branch2][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][Ring2][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring2][Ring1][=C],2.946,0.621118432316,2.99981392574133
+138657,"O=C([O-])[C@]1([NH2+]C2CC2)CCC[C@@H](n2cc(Br)cn2)C1
+",[O][=C][Branch1][C][O-1][C@][Branch1][#Branch1][NH2+1][C][C][C][Ring1][Ring1][C][C][C][C@@H1][Branch1][O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][Ring1][S],-0.0248,0.868484711721,4.9747872265471
+249091,"O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
+",[O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],1.9952,0.63346573445,2.16192434240482
+140173,"COc1ccc2c(c1)[C@H](N1C[C@@H]([NH3+])C[C@@H](C)C1)CC2
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][#C][N][C][C@@H1][Branch1][C][NH3+1][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][=C],1.6348,0.886331456841,3.90396534177349
+137997,"Cc1nc(CCNC(=O)Nc2cncc3ccccc23)cs1
+",[C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][S][Ring2][Ring1][Branch1],3.36392,0.76126285084,2.24201710718676
+22327,"COc1ccc2nc(NC(=O)N[C@H](C)c3cc(OC)c(OC)c(OC)c3)sc2c1
+",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],4.2134,0.574547734099,2.63792012919272
+18466,"Cc1ccn(C)c(=O)c1NC(=O)C(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1
+",[C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.22382,0.814338627176,3.21707354529602
+246920,"CN(C)C(=O)CN1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][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],0.9428,0.922108376583,2.08332443294929
+37071,"NC(=O)C[NH+]1CCC[C@H](C(=O)NC2(c3cc(F)ccc3F)CC2)C1
+",[N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][Ring2][Ring1][Ring2],-0.1497,0.720585389301,4.42098810772773
+1644,"C[C@@H](N[C@H]1CCCSc2ccccc21)c1nc(-c2ccncc2)cs1
+",[C][C@@H1][Branch1][P][N][C@H1][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O],5.4829,0.642989570477,3.26672785913568
+42970,"COc1cccc(C(=O)N[C@@H](C)CCc2ccc(F)c(F)c2)n1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring2][Ring1][Branch1],3.1195,0.877948721449,2.54970101697012
+139741,"Cc1ccc(NC(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)cc1Cl
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][Cl],1.66172,0.874868865573,2.76482104349073
+149229,"COc1cc(/C=N/Nc2cc(C)nc3ccccc23)ccc1O
+",[C][O][C][=C][C][Branch2][Ring1][Branch1][/C][=N][/N][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][O],3.70342,0.553612906883,2.12654396877803
+195256,"CC(=O)Nc1ccc(NC(=S)Nc2ccc(C)cc2)cc1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P],3.76232,0.733150062897,1.60081076515186
+79451,"O=c1c2ccsc2ncn1[C@@H](CO)c1ccccc1
+",[O][=C][C][C][=C][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.0397,0.797256239671,2.75124572073758
+99523,"CC1CCC([C@@H]([NH3+])[C@@]2(C)CCCO2)CC1
+",[C][C][C][C][C][Branch1][#C][C@@H1][Branch1][C][NH3+1][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C],1.9923,0.750381675323,4.24713397698719
+83059,"CC[C@@H](C)NC(=O)[C@@H](C)S(=O)(=O)Cc1ncc(Cl)n1C
+",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][Cl][N][Ring1][=Branch1][C],1.2915,0.86554118612,3.49609995873109
+47930,"C[C@H]1Sc2ccc(C(=O)OCCc3cccnc3)cc2NC1=O
+",[C][C@H1][S][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P][N][C][Ring2][Ring1][Branch1][=O],2.9138,0.866671816152,2.78599389284424
+24815,"CC(C)C[C@H](c1nnnn1Cc1ccco1)N1CC[NH+](C2CCCC2)CC1
+",[C][C][Branch1][C][C][C][C@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O],1.5447,0.805077160206,4.14579787404268
+219807,"COC(=O)[C@@H](c1cccc(C#N)c1)N(C)Cc1ccccc1
+",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.90438,0.789017629032,2.50362965391257
+124436,"CCCNC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
+",[C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][Ring1],2.6272,0.88060398864,2.07367815925357
+74522,"C[C@@H]1CCN(C(=O)Cc2ccon2)[C@H](C)C1
+",[C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C@H1][Branch1][C][C][C][Ring1][#C],1.8641,0.771938588549,3.35298405880633
+49887,"CCOC(=O)[C@]1(NC(C)C)CC[C@@H](N2CCOC[C@@H]2C)C1
+",[C][C][O][C][=Branch1][C][=O][C@][Branch1][#Branch1][N][C][Branch1][C][C][C][C][C][C@@H1][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][Ring1][S],1.5595,0.7878617032,3.90284260046717
+41657,"CC[C@@H](C)C(=O)N1CCC[C@H](C(=O)N(CCC#N)CC(F)(F)F)C1
+",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C],2.57568,0.739992116247,3.34084781052494
+194501,"COc1cccc(CCNC(=O)c2cnc(C(C)(C)C)[nH]c2=O)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1],2.0485,0.883195626269,2.24960902776624
+146317,"CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCN2C(=O)Cn2cccn2)n1
+",[C][N][Branch1][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][=N][Ring2][Ring1][#Branch2],3.4232,0.631077374512,3.12432888215328
+150048,"CN(C)C(=O)c1ccc(N[C@@H]2CCC[C@H]2C(=O)[O-])nc1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][N][=C][Ring1][#C],0.1139,0.865976291118,3.45717459563265
+134285,"O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1cc(F)cc(F)c1
+",[O][=C][Branch2][Ring1][=N][O][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],4.6407,0.622401050936,2.39297799630257
+188376,"O=C(Cn1cnc2nc3c(cc2c1=O)CCCC3)Nc1cccc(Cl)c1
+",[O][=C][Branch2][Ring1][=Branch2][C][N][C][=N][C][=N][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][C][C][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.9624,0.763272859649,2.33292795100212
+69739,"CCc1ccc(N(CC)C(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring2][Branch1][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][=C][Ring2][Ring1][=C],3.9978,0.432218681803,2.37636274574042
+120947,"C#CCOc1ccc(CCNC(=O)CN2CCCOC2=O)cc1
+",[C][#C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Ring1],1.1996,0.7770461806,2.34412159115565
+129205,"COc1ccc(OC)c(-c2ccc(C(=O)NCc3cccc(F)c3)c(N3CC[NH+](C)CC3)n2)c1
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2][=C][Ring2][Ring1][S],2.1696,0.561813536708,3.04853858647536
+119899,"C[C@H]1CC[C@@H](C)N(C(=O)c2cc(C(C)(C)C)nn2C)C1
+",[C][C@H1][C][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1],2.9782,0.783407257088,3.20061343980734
+141086,"O=C(CCc1ccccc1O)NNC(=O)COc1ccc(Cl)cc1
+",[O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.2046,0.70031152966,1.89438551892214
+168938,"CC1CCC(C[NH3+])([NH+]2CCCC2)CC1
+",[C][C][C][C][C][Branch1][Ring1][C][NH3+1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N],-0.1441,0.63841348013,5.12606789338445
+221099,"Cc1nc(N(C)C)sc1CNc1ccc(F)cc1OCC(F)F
+",[C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][C][=Ring1][Branch2][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][F],3.91262,0.798077111486,2.64790680594087
+160594,"C[C@H](c1ccc(OC(F)F)cc1)[NH+](C)Cc1cnn(C)c1
+",[C][C@H1][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][NH1+1][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],1.7974,0.887400190274,4.00168153810767
+101236,"C[C@H]1C[C@H](NC(=O)Nc2cnn(C(C)(C)C)c2)C[NH+]1Cc1ccccc1
+",[C][C@H1][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][NH1+1][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.0055,0.78860535755,4.33151466186086
+46980,"O=C(Oc1ccccc1Br)C1CCC1
+",[O][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][C][Ring1][Ring2],3.1546,0.590683425573,1.83975277504125
+132014,"Fc1ccccc1-n1ncc2c(C(F)(F)F)cc(-c3cccs3)nc21
+",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][#C][Ring2][Ring1][C],5.3069,0.436515815907,2.41592967604663
+199045,"COC(=O)[C@@H](C)SCC(=O)Nc1ccc(C(F)(F)F)cc1
+",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.9386,0.83967126195,2.45020081223065
+48893,"CC[C@@](C)(CO)NC(=O)Nc1cc(F)c(OC)cc1OC
+",[C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C],2.1254,0.754457220131,2.76845960343944
+170068,"CC[NH+](CC)CCCn1cc2c(c1-c1ccc(Cl)cc1)c(=O)n(C)c(=O)n2C
+",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][N][C][=C][C][=Branch1][#C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][P][C],1.6739,0.657461831655,3.4171713808265
+93734,"N#Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1
+",[N][#C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1],2.90098,0.930326977141,2.37783555944352
+233447,"Cn1cc([C@H]2C[C@H]2C(=O)N2CCC(CN3CCOCC3)CC2)cn1
+",[C][N][C][=C][Branch2][Ring1][=N][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][#Branch1],1.0944,0.839253410056,3.22603080503043
+29078,"Cc1cc(=O)c(C(=O)Nc2ccc(Cl)nn2)nn1-c1ccccc1F
+",[C][C][=C][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][=N][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.37572,0.775541962433,2.36792464277005
+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
+21237,"CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnnn3-c3ccccc3)c2C#N)C1
+",[C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][=C][Branch2][Ring2][C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C][#N][C][Ring2][Ring1][O],4.47728,0.5486707172,2.99113212417211
+111994,"COc1cccc([C@@H](CNS(=O)(=O)c2ccc(F)c(Cl)c2)[NH+]2CCCC2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],2.186,0.733350631312,3.72516567243349
+230001,"Cc1cc(NC(=O)C(=O)N(C)Cc2c(C)noc2C)c2ncccc2c1
+",[C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],2.74516,0.728506227319,2.54476795100212
+140435,"CC(C)Cn1c(=O)c(C[NH2+][C@@H]2CCS(=O)(=O)C2)cc2ccc(F)cc21
+",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][S][C][NH2+1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1],1.0471,0.87019206438,3.86379845425319
+182554,"CC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)s1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][Ring1],2.5103,0.854911820535,2.79496592081627
+82383,"CCSC[C@@H](C)N(C)C(=O)N[C@@H](C)c1nnnn1-c1ccccc1
+",[C][C][S][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5063,0.83084440269,3.42759357688544
+79202,"Nc1ccc([C@@H]2CCC[NH2+]2)cc1OC(F)(F)F
+",[N][C][=C][C][=C][Branch1][Branch2][C@@H1][C][C][C][NH2+1][Ring1][Branch1][C][=C][Ring1][O][O][C][Branch1][C][F][Branch1][C][F][F],1.5657,0.786327886531,4.14329763966663
+204170,"CC(C)(C)NC(=O)c1cc(S(N)(=O)=O)ccc1Br
+",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Br],1.6248,0.868087550908,2.09504251629292
+229922,"O=S(=O)(NCCCn1ccc2ccccc21)c1cccc(Br)c1
+",[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.7724,0.629313311817,2.06294606668013
+221536,"NC(=O)c1c(F)cc(Br)cc1N1C[C@@H]2CC=CC[C@H]2C1
+",[N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][N][C][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2],3.0895,0.831602666669,3.56826390632196
+64353,"CC[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1
+",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][Ring1][#C],3.6858,0.896673311217,2.56557447658422
+8378,"C=CCNC(=O)N(Cc1ccsc1)C1CC1
+",[C][=C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1],2.6081,0.780807545661,2.52494232150218
+225596,"O=C(Nc1cc(F)ccc1F)c1cnn(-c2ccccc2Cl)c1
+",[O][=C][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N],4.0562,0.756764304429,2.01035279072531
+235331,"O[C@]1(C(F)(F)F)CC[NH+](Cc2c[nH]nc2-c2cccc(Cl)c2)C1
+",[O][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][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][Ring2][Ring1][=Branch1],1.8121,0.799252136587,4.70042064489337
+98388,"CNC(=O)[C@H](C)[NH2+][C@H](C)[C@H](C)C(=O)OC
+",[C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C],-1.1181,0.603409879541,4.49876112299081
+207573,"CCOC(=O)c1ccccc1NC(=O)Cn1cnc2ccc(Cl)cc2c1=O
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][=O],2.8653,0.676688326817,1.98624397803235
+66797,"CC(=O)N1CCN(C(=O)c2cnn(-c3ccccc3Cl)c2)CC1
+",[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][C][Ring2][Ring1][Ring2],1.83,0.848427279463,2.09318687356555
+101719,"CC(C)[C@H](NC(=O)CN1CC[NH+](C)CC1)c1ccc2c(c1)OCCCO2
+",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],0.4915,0.816901018383,3.71964545019591
+28520,"CS(=O)(=O)c1ccccc1N1CCC(OCc2ccc(F)cc2)CC1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C],3.4148,0.800123460392,2.06312772588412
+27154,"N#Cc1cccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)c1
+",[N][#C][C][=C][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1],0.84958,0.824432045505,4.01306095852142
+98932,"Cc1ccc(-n2nnnc2S[C@H](C(=O)NC2CC2)c2ccccc2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=C][N][N][=N][N][=C][Ring1][Branch1][S][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][=Branch2],3.08272,0.671492396821,2.55539779115225
+100431,"CCS(=O)(=O)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C][=O][C][Ring2][Ring1][Ring2],2.129,0.816648385684,3.41761657533977
+154480,"CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1
+",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][=C][Ring2][Ring1][C],3.5812,0.791558694136,3.08592098306702
+173904,"N#C/C(=C/c1ccco1)c1nc([O-])c2ccccc2n1
+",[N][#C][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][O][Ring1][Branch1][C][=N][C][Branch1][C][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O],2.36058,0.662098452019,2.98305372642592
+144557,"CN(C[C@H](O)C1CC1)C(=O)c1cc(C(C)(C)C)nn1C
+",[C][N][Branch1][O][C][C@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C],1.5605,0.918006609977,3.15258898465399
+154189,"Cc1cc2ncn([C@H]3CC[C@@]([NH3+])(CO)C3)c2cc1C
+",[C][C][=C][C][N][=C][N][Branch1][#C][C@H1][C][C][C@@][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][=Ring1][=N][C][=C][Ring1][P][C],1.35114,0.865078592047,4.0661764863439
+101563,"CC[C@@H](C(=O)NCc1cnc(SC)n1C)n1cccn1
+",[C][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][Ring1][S][C][N][Ring1][#Branch1][C][N][C][=C][C][=N][Ring1][Branch1],1.606,0.829000139531,3.28580210806904
+100039,"COC(=O)c1cccc(NC(=O)C[C@H]2C[NH2+]CCO2)c1C
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C@H1][C][NH2+1][C][C][O][Ring1][=Branch1][=C][Ring1][S][C],0.07242,0.791055442481,3.51057015940889
+52061,"CC(C)c1cc(C(=O)NC[C@@H]2Cc3cccc(-c4ccncc4)c3O2)[nH]n1
+",[C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][O][Ring1][#C][NH1][N][=Ring2][Ring1][Branch2],3.3286,0.716360325334,3.10678406234318
+36354,"COc1cccc(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)c1
+",[C][O][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][NH1+1][Branch1][C][C][C][C@H1][Ring1][N][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],0.12172,0.703702280287,3.98328683935825
+17352,"CN1CCO[C@H](C[NH2+]CC2CC(Cl)C2)C1
+",[C][N][C][C][O][C@H1][Branch1][=N][C][NH2+1][C][C][C][C][Branch1][C][Cl][C][Ring1][Branch1][C][Ring1][=C],-0.1022,0.708720033121,4.52303069521778
+109026,"C[NH+](Cc1ccco1)Cc1ccccc1CNC(=O)c1ccncc1Cl
+",[C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl],2.4729,0.670869893018,3.48034856038302
+204651,"COc1ccc2oc(CNC(=O)[C@H](C)n3cc[nH+]c3C(C)C)nc2c1
+",[C][O][C][=C][C][=C][O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Branch1][C][C][C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],2.4528,0.744704513435,3.77334881259051
+101818,"CSCCCN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O
+",[C][S][C][C][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][=C][=O],2.9692,0.644869486081,2.81678194323387
+115991,"Fc1ccc(C[NH+]2CCC[C@@H]2c2nnc(-c3ccccn3)o2)cc1F
+",[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][#Branch1][F],2.3298,0.790957278675,4.18859194081483
+104390,"CCc1onc(C)c1NC(=O)NC[C@@H](C)[NH+]1CCc2ccccc2C1
+",[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],1.69662,0.779868404691,4.31149951735945
+223398,"Cc1ccc([C@@H]2CSCCN2C(=O)C2CCCCCC2)o1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][O][Ring2][Ring1][Ring2],4.17492,0.738723751479,2.97041049967435
+86805,"Cn1c(C[NH+](C)CCC(=O)NC2CCCCC2)nc2ccccc21
+",[C][N][C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],1.427,0.850887231699,3.47460610902309
+43975,"O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(OC2CCCCC2)cc1
+",[O][=C][Branch1][#C][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N],2.315,0.916333311329,2.55380857815893
+236415,"COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],2.13532,0.886001363999,2.15576805083273
+142725,"CC[C@@](C)([C@@H](N)c1cc(C)cc(F)c1)[NH+](C)C
+",[C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][NH1+1][Branch1][C][C][C],1.44712,0.82652013867,4.30369985760624
+201500,"O=C(CCNC(=O)c1cc2scnc2[nH]1)Nc1cccc(Cl)c1
+",[O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=N][C][=Ring1][Branch1][NH1][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.0364,0.654568212819,2.42260201073607
+75924,"O=C(c1cccs1)[C@H]1CCCN(C(=O)c2cn(Cc3cccc4ccccc34)nn2)C1
+",[O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@H1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=N][Ring1][S][C][Ring2][Ring1][Branch2],4.2762,0.425330705548,2.84983331720984
+208678,"O=C(CSc1ccccc1O)N[C@H]1CCc2ccccc21
+",[O][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.288,0.837251300407,2.47586901165418
+22836,"Cc1cc(NCCCSc2nccs2)ncc1[N+](=O)[O-]
+",[C][C][=C][C][Branch1][=N][N][C][C][C][S][C][=N][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],3.34902,0.35862492567,2.69265992494609
+86755,"CCC1(CC)[C@@H](NC(=O)Cc2c(C)noc2C)[C@H](C)[C@@H]1OC
+",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C@H1][Branch1][C][C][C@@H1][Ring2][Ring1][C][O][C],2.78984,0.872072299137,4.02851150684816
+38835,"Cc1cc(N2CCCC2)ccc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1
+",[C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][#C],3.89562,0.593090644756,2.30252512032236
+234722,"Clc1ccccc1CSc1nncn2c1cc1occc12
+",[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=C][N][C][Ring1][=Branch1][=C][C][O][C][=C][C][=Ring1][Branch1][Ring1][Branch2],4.4212,0.502322439721,2.65012302489867
+224353,"[S-]c1nnc(-c2cnccn2)n1Cc1ccc2c(c1)OCO2
+",[S-1][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.4179,0.683965908669,2.95086063529327
+101976,"Cc1nc(-c2cccc(NC(=O)C(=O)N[C@@H]3C[C@H]3C3CCCCC3)c2)n[nH]1
+",[C][C][=N][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][=N][NH1][Ring2][Ring1][#Branch2],2.80362,0.71897970003,3.27515539144986
+151585,"C[C@@H](NC(=O)Cn1c(COc2ccccc2)nc2ccccc21)c1ccc(F)cc1
+",[C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.6318,0.467757754766,2.4059882442411
+49744,"CCc1nnc(-c2cn(CC(=O)Nc3c(C)cc(C)cc3C)c3ccccc23)o1
+",[C][C][C][=N][N][=C][Branch2][Ring2][#Branch1][C][=C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][O][Ring2][Ring1][O],4.81766,0.508714950778,2.36391220107094
+75222,"CC[C@](C)([C@H](Cc1ccccc1Cl)[NH2+]C)N1CCOCC1
+",[C][C][C@][Branch1][C][C][Branch1][S][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH2+1][C][N][C][C][O][C][C][Ring1][=Branch1],1.9452,0.874733851533,3.94219664847947
+104734,"CC[C@H](C)[C@H](NC(=O)CN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S)C(=O)[O-]
+",[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][C][Ring1][=C][=S][C][=Branch1][C][=O][O-1],1.47702,0.551304654236,3.33649764645513
+132365,"CCC(=O)Nc1ccc(-c2nc3ccc(OC(=O)CC)cc3c(=O)o2)cc1
+",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][C][=C][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C][=C][Ring1][O][C][=Branch1][C][=O][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1],3.5189,0.535291168032,2.19878972702021
+84795,"O=C(c1cccnc1OCC(F)F)N1CCc2c([nH]c3ccccc23)C1
+",[O][=C][Branch1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N],3.4053,0.762922625741,2.52208672023289
+91793,"COc1cc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)C(C)C
+",[C][O][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C],4.7102,0.400345480527,2.19108474116948
+179607,"C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1c1c(F)cc(Br)cc1F
+",[C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F],2.4534,0.772729149382,3.32694916340433
+140501,"Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1cccc(-n2cnnn2)c1
+",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O],3.03012,0.750206517548,2.56001996256729
+249194,"Cc1ccc2c(c1)c(C[NH2+][C@H](C)Cn1ccnc1)nn2C
+",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#C][C][NH2+1][C@H1][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=N][N][Ring1][S][C],1.23032,0.775116593825,3.83603053750538
+104701,"C[NH+](C)[C@@H]1CC[C@@H](NCc2ccc(Cl)nc2)C1
+",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Ring1][=C],0.8902,0.793933094653,4.15696524222163
+79059,"O=C(N[C@H](c1nccs1)C1CC1)N1CC[C@@H]2CCCC[C@@H]21
+",[O][=C][Branch1][P][N][C@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2],3.5683,0.90509943006,3.54909415066937
+194510,"C[C@@H](C(=O)N1CCCC1)[NH+]1CCC2(CCC(=O)N(CCO)C2)CC1
+",[C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][NH1+1][C][C][C][Branch1][S][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][Ring1][#Branch2][C][C][Ring1][#C],-0.7229,0.742494917932,4.57773509967489
+151781,"CCCc1nc(C)c(C(=O)NNc2cc(C#N)cc(Cl)n2)s1
+",[C][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][Cl][=N][Ring1][=Branch2][S][Ring2][Ring1][Ring1],3.081,0.639047658773,2.76144315542131
+210322,"Cc1ccc(C)c(Oc2cccc(F)c2C(=O)[O-])c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],2.59834,0.848542200981,2.35585486068428
+104389,"Cc1c(N)cccc1NC(=O)CN1C(=O)[C@H](C)[C@@H](C)C1=O
+",[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][=O],1.15672,0.652900596359,3.00703156652753
+210757,"C[C@@H](O)C(=O)N/N=C\c1c(F)cccc1Cl
+",[C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][/N][=C][\C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],1.31,0.629142990702,2.72314635843227
+181890,"CC(C)(C)OC(=O)n1ncc2ccc(NC(=O)c3ccccc3N)cc21
+",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][Ring2][Ring1][Ring1],3.654,0.667641271188,2.29243333561751
+180811,"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)N1CCCC[C@H]1CCO
+",[O][=C][Branch1][S][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][NH2+1][Ring1][=Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][O],0.6444,0.809002869722,5.34434321509188
+137318,"CCOc1cc(C#N)ccc1OCC(=O)Nc1c(Cl)cccc1C(F)(F)F
+",[C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],4.64668,0.734592089924,2.21199581630788
+76654,"COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],1.6943,0.766988320359,2.27040991152657
+174850,"Cc1oc2cc3c(cc2c1C)[C@H](C)[C@@H](CC(=O)N[C@H](CC1=c2ccccc2=[NH+]C1)C(=O)[O-])C(=O)O3
+",[C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][Ring2][Ring1][=C],-0.73206,0.374834580016,4.9023302517238
+209232,"C=CCOc1c(C[NH+](C)[C@@H]2CCCc3nc(C)sc32)c(C)nn1C
+",[C][=C][C][O][C][=C][Branch2][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C@@H1][C][C][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring1][C],2.15054,0.817420905297,4.68057337022643
+17900,"COc1cccc(C[C@@H](NC(C)=O)C(=O)Nc2cc(Cl)c(N)c(Cl)c2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch2],3.2701,0.642855637177,2.52105693741444
+148932,"COc1ccc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1Cl
+",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][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][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][O][Cl],3.4486,0.711758663167,2.82105890478325
+209319,"C[C@H](Cc1ccccn1)[NH+]1CCC([NH+]2CCC(C(=O)NCc3cccnc3)CC2)CC1
+",[C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1+1][C][C][C][Branch2][Ring1][=Branch2][NH1+1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1],0.0662,0.606757103855,4.52565005431888
+83618,"O=C(CCn1c(CO)nc2ccccc21)NC(=O)NC12CC3CC(CC(C3)C1)C2
+",[O][=C][Branch2][Ring1][Ring2][C][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.7133,0.720601523749,3.65575855389857
+162854,"Cc1ccc(S(=O)(=O)/N=C(\[O-])N(Cc2ccc(Br)cc2)C[C@@H]2CCCO2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][O],2.84372,0.479814623349,3.09470633125875
+7959,"N#Cc1ccc(Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
+",[N][#C][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],4.51688,0.638484791533,2.17394656462221
+60555,"C[C@@H]([NH2+]CCNC(=O)c1c(F)cccc1F)c1ccsc1
+",[C][C@@H1][Branch2][Ring1][Branch1][NH2+1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][=C][S][C][=Ring1][Branch1],2.0807,0.791803279651,3.5986809807909
+146633,"COc1ccc(Br)c(C(=O)NNC(=O)[C@@H]2CCO[C@@H]2C)c1
+",[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],1.6437,0.813676869838,3.16652450892995
+195914,"CNC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCO[C@H]2C)C1
+",[C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][Ring1][=C],0.396,0.79242596477,3.4573163370614
+135433,"O=C(CN1CCN(Cc2[nH+]ccn2CC(F)(F)F)CC1)Nc1ccc(F)cc1
+",[O][=C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.7599,0.7578929656,3.04810491564611
+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
+40145,"O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(I)cc1
+",[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],4.8573,0.536340557369,1.79914183409035
+32600,"Cc1ccc(N/C([S-])=[NH+]\Cc2cccs2)cc1
+",[C][C][=C][C][=C][Branch1][#C][N][/C][Branch1][C][S-1][=NH1+1][\C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S],1.65212,0.503832803761,3.30528573411685
+50934,"COCCNS(=O)(=O)c1cc(OC)c(C)cc1OC
+",[C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][C][C][=C][Ring1][=Branch2][O][C],0.93692,0.767296265061,2.03388876252904
+59248,"CCN(C(=O)[C@@H](C)[NH+]1[C@@H](C)CC[C@H]1C)C1CCC([NH3+])CC1
+",[C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1],0.2322,0.785614300456,5.39081747258973
+64599,"CCN[C@@]1(C#N)CCC[C@H]([NH+]2CCCCC[C@@H]2C)C1
+",[C][C][N][C@@][Branch1][Ring1][C][#N][C][C][C][C@H1][Branch1][O][NH1+1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][C][Ring1][S],1.64828,0.820358493927,5.19744843670772
+10040,"Nc1nc(Oc2ccc(F)cc2Br)ccc1[N+](=O)[O-]
+",[N][C][=N][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],3.2659,0.678184202407,2.3230767541754
+177204,"CC(C)C(=O)NC[C@H]1CCCN(C(=O)N[C@H](C)c2ccc(Cl)s2)C1
+",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][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][P],3.6563,0.807197611286,3.10457342241305
+44180,"C/[NH+]=C(/NCc1ncnn1C)N[C@@H](C)c1cccc(-n2cccn2)c1
+",[C][/NH1+1][=C][Branch1][O][/N][C][C][=N][C][=N][N][Ring1][Branch1][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O],-0.4924,0.448219989417,3.69370238401908
+125609,"CCCO[C@@H]1CCC[NH+](CC2(CS)CCCCC2)C1
+",[C][C][C][O][C@@H1][C][C][C][NH1+1][Branch1][=C][C][C][Branch1][Ring1][C][S][C][C][C][C][C][Ring1][Branch2][C][Ring1][#C],2.3406,0.716035832613,4.74067417733216
+15389,"O=[N+]([O-])c1ccc(C2=C[C@@H](c3cccc([N+](=O)[O-])c3)[NH+]=N2)cc1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C@@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][NH1+1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2],2.1316,0.690453929624,3.60632970779852
+3147,"COCCc1cc(NC[C@@H]2CCC[C@H](C)C2)n(C)n1
+",[C][O][C][C][C][C][=C][Branch1][=C][N][C][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring1][#C],2.8472,0.85318701101,3.32766555262354
+234920,"CCCCNC(=O)Cn1cc(Br)cn1
+",[C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1],1.5619,0.823998407132,2.11558946143178
+245883,"CCc1ccc(-n2nc3c(cnc4ccc(C(=O)N[C@H](C)c5ccc(OC)c(OC)c5)cc43)c2O)cc1
+",[C][C][C][=C][C][=C][Branch2][Branch1][#Branch1][N][N][=C][C][Branch2][Ring2][O][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][N][O][C][=C][Ring2][Ring2][Ring1],5.3499,0.304698721482,2.97344199356103
+144105,"Brc1ccc(C[C@H]2CCC[NH2+]2)cc1
+",[Br][C][=C][C][=C][Branch1][=Branch2][C][C@H1][C][C][C][NH2+1][Ring1][Branch1][C][=C][Ring1][N],1.7174,0.817766417277,3.98496873185936
+142197,"CCCCc1nnc([N-]S(=O)(=O)c2ccc(C)cc2F)s1
+",[C][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][S][Ring1][P],3.72232,0.786733711298,3.3110178909892
+211731,"CC[NH+](CCCc1nc2ccccc2o1)C[C@H]1CCCO1
+",[C][C][NH1+1][Branch1][P][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1],1.8442,0.850922201836,4.08008496071398
+167840,"Cn1nccc1C(=O)Nc1ccc2c(c1)nc(CCc1ccccc1)n2C
+",[C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C],3.3443,0.5833012454,2.21214252988536
+208526,"CCOc1ccc(NC[C@@H]2C[C@H]3CC[C@@H]2C3)cc1CCl
+",[C][C][O][C][=C][C][=C][Branch1][=C][N][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][#C][C][Cl],4.6722,0.735412253754,3.93479805119213
+175438,"COc1ccc(C[NH+]2CCC[C@@H](C(=O)Nc3cccc(C)n3)C2)c(OC)c1
+",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][NH1+1][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][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],1.84082,0.819904868699,3.87699734949182
+62895,"Cc1ncsc1CN[C@@H](C)c1cc(F)cc(F)c1
+",[C][C][N][=C][S][C][=Ring1][Branch1][C][N][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],3.58052,0.89386481866,2.84480680460358
+221385,"C[C@@H]([C@H](C)S(C)(=O)=O)[NH+](C)Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1
+",[C][C@@H1][Branch1][=N][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][NH1+1][Branch1][C][C][C][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],1.7274,0.823716194661,4.30040218648632
+207101,"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2cc(COc3ccc(Cl)cc3Cl)on2)C1
+",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][N][=Ring1][#C][C][Ring2][Ring1][#Branch1],2.3558,0.783536719579,3.84875565247908
+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
+2121,"COCCNC(=O)c1cc2sc(C)cc2n1Cc1ccccc1
+",[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.43572,0.68986868662,2.15104117157523
+98346,"Cc1cc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(Cl)cc1)C3
+",[C][C][C][=C][N][=C][C][=Branch1][Branch2][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P],3.60382,0.672159512786,2.94561983469952
+42804,"O=C(CSc1ccc(Br)cc1)NC[C@H]1COc2ccccc2O1
+",[O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],3.4974,0.771487640913,2.55218589785416
+160680,"c1ccc(SCCN2CC[NH2+][C@H](C3CC3)C2)cc1
+",[C][=C][C][=C][Branch2][Ring1][Ring1][S][C][C][N][C][C][NH2+1][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C],1.4363,0.819383094416,3.75479019502448
+157518,"COCCCNC(=O)[C@H](C)N1CC[NH+]([C@@H]2CC[C@@H](C)C2)CC1
+",[C][O][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][NH1+1][Branch1][O][C@@H1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][N],-0.0833,0.666076318689,4.47637292334309
+232220,"Cc1cccc(C)c1NC(=O)CSCc1ccc(F)cc1
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.31444,0.854313537669,1.78354479383504
+169860,"Cn1cc([C@]2(C)CN(Cc3cccn3C)CCO2)cn1
+",[C][N][C][=C][Branch2][Ring1][#Branch1][C@][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][O][Ring1][=C][C][=N][Ring2][Ring1][Ring1],1.5062,0.858923793426,3.45862453432699
+178678,"CCn1cnnc1-c1ccccc1NC(=O)c1cc2c(F)cccc2[nH]1
+",[C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],3.8377,0.569295847981,2.42262887407905
+230203,"NC(=O)c1cc(OC2CC[NH+](CC(=O)N3CCCCCCC3)CC2)ccn1
+",[N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][O][C][C][C][NH1+1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][P][=C][C][=N][Ring2][Ring1][Branch2],0.3993,0.796421886816,3.40519282574335
+153976,"Fc1ccc(-c2ccnc(Cl)n2)c(Cl)c1
+",[F][C][=C][C][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][=C],3.5895,0.69718932975,2.07475509682589
+236626,"Cc1cccc(-c2nnc(COC(=O)C34CC5CC(CC(C5)C3)C4)o2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=N][N][=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][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],4.30462,0.735778750103,3.56803026469815
+7417,"COc1cccc(CN(Cc2ncccc2C)C[C@H]2CCCO2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1],3.57982,0.759650004769,2.62152576501927
+241441,"CC(C)[NH+](C)C[C@H]1CN(C(=O)c2ccccc2)C[C@@H]1c1cccc(F)c1
+",[C][C][Branch1][C][C][NH1+1][Branch1][C][C][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.6046,0.873698326568,3.75984680095464
+85175,"COc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)c1
+",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][P],3.71822,0.389039476463,2.54462744740471
+20958,"C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][O][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][Ring1][=Branch2][=C][Ring2][Ring1][C][C][Ring2][Ring1][#C],3.0993,0.637727399878,3.01692501816162
+71572,"COC(=O)Nc1ccc(OC(=O)CCn2ccc3ccccc32)cc1
+",[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2],3.8153,0.5496744908,2.04087431309972
+27938,"O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)c1cc(Cl)ccc1Cl
+",[O][=C][Branch2][Ring1][#Branch2][N][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],4.4182,0.682673834161,2.709659599559
+228567,"CCc1ccc(/C=N/OCC(=O)N(C)c2ccccc2)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=N][/O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],3.2625,0.596299844261,2.12213214839555
+86832,"CC(C)NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)c(Cl)cc1Cl
+",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][S][Cl],3.9324,0.788890763942,1.94197434245156
+190792,"CCNc1nnc(S(=O)(=O)Cc2nnnn2-c2ccccc2)s1
+",[C][C][N][C][=N][N][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2],0.9195,0.707227948943,2.63542159115565
+137632,"CSC[C@@H](C)N(C)C(=O)NCC(C)(C)c1ccc2c(c1)OCO2
+",[C][S][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],3.0858,0.85528777401,3.1934362504866
+78863,"CCc1nncn1CCNC(=O)NCC1([O-])CCC1
+",[C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O-1][C][C][C][Ring1][Branch1],-0.5773,0.749760321213,3.27898537313265
+131598,"O=C(c1cccs1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
+",[O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2],1.96,0.6851611255,2.33114312160133
+2085,"CCOc1cc2ccccc2cc1C(=O)N1CCOCC1
+",[C][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],2.7109,0.866045731054,1.86350061917114
+82855,"CCc1nn(C)cc1C[NH2+]C[C@@H]1C[C@@]12CCCc1ccccc12
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][C][C@@][Ring1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.3401,0.904618789304,4.68915838142696
+193889,"c1cncc([C@@H]2NCc3ccccc3N/C2=[NH+]\C2CCCCC2)c1
+",[C][=C][N][=C][C][Branch2][Ring1][=Branch2][C@@H1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/C][Ring1][O][=NH1+1][\C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],2.1498,0.797084078505,3.79354933644784
+63575,"Cc1cc2oc(Br)c(CC(=O)N3CCOCC3)c2cc1Cl
+",[C][C][=C][C][O][C][Branch1][C][Br][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][Cl],3.55842,0.789905559124,2.53546135185329
+231830,"COc1ccc(F)cc1-c1csc(NC(=O)c2cc3c(F)cccc3n2C)n1
+",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1],4.8409,0.510909940501,2.32756333823618
+75244,"C[C@@H]1CCCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)C1
+",[C][C@@H1][C][C][C][N][Branch2][Ring1][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][Ring2][Ring1][#Branch1],3.4183,0.719014481848,2.8446327979863
+72267,"O=C(NCCC(F)(F)F)N1CCC(c2c[nH]c3ncccc23)CC1
+",[O][=C][Branch1][N][N][C][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C],3.4043,0.881487833778,2.52111538317554
+168786,"O=C(NCCS(=O)(=O)N1CCSCC1)c1cc2ccccc2n1Cc1ccccc1F
+",[O][=C][Branch2][Ring1][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.9371,0.582092252773,2.50613879435434
+42448,"C[C@H](NC(=O)C(=O)Nc1ccc2ncccc2c1)C(=O)NCc1ccccc1
+",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9944,0.596126245208,2.43076984635125
+134391,"CN(C(=O)CSCc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1
+",[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.43698,0.8198358457,2.87522970679464
+86047,"CC[C@H](C)N(C)C(=O)COc1ccc(C(C)=O)cc1OC
+",[C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C],2.5335,0.723709504379,2.44677141662625
+99705,"COc1ccc(-n2nc(SCC(=O)Nc3ccc(C)cc3Cl)ccc2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][P][N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][C][=C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2],3.93372,0.596424405679,2.15413062158574
+125999,"C[NH+]1CCC[C@H]1C(=O)N1CCN(Cc2ccc(O)cc2O)CC1
+",[C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C][Ring1][#C],-0.5809,0.725778770783,4.00184896589928
+134482,"Cc1cc2oc(=O)cc([O-])c2cc1Cl
+",[C][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Ring1][Branch2][C][=C][Ring1][N][Cl],1.82842,0.626533315532,2.8865186423723
+86025,"O=C(C[C@H]1C(=O)OCC[NH+]1Cc1ccccc1)Nc1ccccc1
+",[O][=C][Branch2][Ring1][=Branch1][C][C@H1][C][=Branch1][C][=O][O][C][C][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0257,0.818527376502,3.72110003579966
+128834,"COc1cccc(NC(=O)C(=O)N/N=C\c2ccc(Cl)cc2Cl)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][=Branch1],3.0908,0.489719323061,2.02533934819208
+17614,"CC(C)[C@@H]1CS(=O)(=O)CC[C@H](C)[NH2+]1
+",[C][C][Branch1][C][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][NH2+1][Ring1][#Branch2],-0.2186,0.666213239003,4.85343026559352
+2563,"CCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1
+",[C][C][C][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=C][C][C][Ring2][Ring1][Branch2],1.5935,0.69320167164,2.42207329911613
+221251,"C[NH2+]C[C@H](Cc1ccc(F)cc1)c1ccccc1F
+",[C][NH2+1][C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.4843,0.851508948239,3.15587765546952
+172133,"CC[S@](=O)[C@H]1CCC[C@H](NC(=O)Nc2ccc(Cl)cc2F)C1
+",[C][C][S@][=Branch1][C][=O][C@H1][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C],3.6804,0.849485482589,3.463732777714
+102349,"CCOC(=O)C1CCC([NH+]2CCN(CCc3ccccc3)CC2)CC1
+",[C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Branch1][NH1+1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2],1.5515,0.801936368185,3.24491867558655
+108392,"COc1cc(C)ccc1NCc1ccc(C2CC2)cc1
+",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2],4.49312,0.823746061272,1.72770445935905
+134419,"COc1cc(Cl)ccc1-c1ccc(=O)[nH]c1
+",[C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1],2.7039,0.865824700701,2.01585616765602
+186210,"Cc1ncccc1NC(=O)C(=O)N[C@H](C)c1ccc(C#N)cc1
+",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],2.0776,0.852276023496,2.60750870927781
+48516,"N#CCOc1ccc(C(=O)/C=C/c2c(Cl)nc3sccn23)cc1
+",[N][#C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][Cl][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],3.84768,0.504555678799,2.62101319954726
+188021,"O=C(C[NH+]1CCN(S(=O)(=O)N2CCCC2)CC1)Nc1ccc2ncccc2c1
+",[O][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.2856,0.742287529596,3.29122805748318
+32959,"C[NH2+][C@@H](c1cscc1C)c1ccc(OC)cc1Br
+",[C][NH2+1][C@@H1][Branch1][=Branch2][C][=C][S][C][=C][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Br],3.11022,0.905610083013,3.8808037276805
+247330,"C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
+",[C][C@H1][NH2+1][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl],1.1585,0.652743474353,3.90087541455648
+20350,"C[NH2+][C@H](C)c1ccn(CCC[C@H]2CCCO2)c1
+",[C][NH2+1][C@H1][Branch1][C][C][C][C][=C][N][Branch1][O][C][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Ring1][=N],1.7015,0.808259558845,4.22365425321064
+117674,"CNC(=O)[C@@H]1CCC[NH+]1CC(C)(C)CCC#N
+",[C][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][#N],0.10968,0.733083994622,5.04425086095072
+11605,"CC(C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)Nc2ccc(N4CCCC4)c(F)c2)[C@@H]3C1=O
+",[C][C][Branch1][C][C][N][C][C@@][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][C@@H1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O],2.5548,0.789273914795,4.8365506363113
+130161,"CCCOc1ccc2cc(C(=O)Nc3ccccc3[N+](=O)[O-])c(=O)oc2c1
+",[C][C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.7423,0.391246107495,2.11892474726312
+8725,"CCNC(=O)c1ccc(NCC(=O)Nc2c(C)cc(C)cc2C)nc1
+",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][=C][Ring2][Ring1][Ring2],2.80716,0.750125033019,2.12350809236393
+51843,"CCO[C@H]1C[C@H]1C(=O)N1CCc2c(sc(N)c2C#N)C1
+",[C][C][O][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][O][S][C][Branch1][C][N][=C][Ring1][=Branch1][C][#N][C][Ring1][N],1.51168,0.923960499132,3.64753313709119
+131836,"COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C4CCCCC4)[C@H]3C2=O)cc1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C@@H1][C][=C][C@@H1][Branch1][N][C][Ring1][Branch1][=C][C][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][=N][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],3.6553,0.436366612798,4.37720851873976
+237651,"Cc1nnnn1-c1ccc(F)c(NC(=O)CCc2ccc3c(c2)OCO3)c1
+",[C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][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][=C][Ring2][Ring1][Branch1],2.40982,0.742784496583,2.30277803284394
+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
+176362,"C/C(=N\NC(=O)c1ccc(Br)cc1)c1cccs1
+",[C][/C][=Branch2][Ring1][C][=N][\N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1],3.6646,0.661328838095,1.99953669296024
+148284,"CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccccc1
+",[C][C][=Branch1][C][=O][N][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5897,0.502416092098,1.99589004380902
+137502,"C#C[C@]1(OCOC)CCCCO1
+",[C][#C][C@][Branch1][Branch1][O][C][O][C][C][C][C][C][O][Ring1][#Branch2],1.1369,0.475265615649,4.1997446323272
+11713,"COc1ccc(C(N)=O)c(OCc2cc(=O)n3ccsc3n2)c1
+",[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Ring1][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],1.4425,0.770780690182,2.30938711025194
+47303,"Nc1nc(SCCN2CCCC2=O)n[nH]1
+",[N][C][=N][C][Branch1][N][S][C][C][N][C][C][C][C][Ring1][Branch1][=O][=N][NH1][Ring1][=C],0.1014,0.731359193877,2.66862614205973
+91462,"CC[C@@H](CCO)CNc1cc2c(cc1N)NC(=O)CC2
+",[C][C][C@@H1][Branch1][Ring2][C][C][O][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch2],1.974,0.601941561519,3.1342905696075
+14256,"Cc1cc(CN[C@H]2CC(=O)N(C)C2=O)ccc1Br
+",[C][C][=C][C][Branch1][P][C][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][S][Br],1.60442,0.870459081255,2.68608709973702
+6548,"O=C(NCc1ccco1)N1CCC(Oc2ccccc2C(=O)N2CCCC2)CC1
+",[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2],3.2686,0.826358192948,2.23783071337643
+119084,"C=CCNC(=O)CSc1ncnc2sc3c(c12)CCCC3
+",[C][=C][C][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],2.9644,0.517837286214,2.52588700000342
+88449,"O=C(Cc1c(F)cccc1F)NC1CC1
+",[O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][Ring1][Ring1],1.7859,0.816724528916,1.85298377546433
+78239,"CCS(=O)(=O)NCCN1CCCC2(C1)OCCO2
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1],-0.2354,0.777165384788,3.28605695844973
+49160,"Cc1n[nH]c(C)c1-c1nc2c([nH]1)CC(C)(C)CNC2=O
+",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][N][C][Ring1][#Branch2][=O],1.72874,0.744888975728,3.23278712406276
+29282,"C[C@H](NC(=O)c1cc2c(F)cccc2s1)c1ccccn1
+",[C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1],3.9264,0.769427071389,2.58242284519768
+247961,"C[C@H]1CC[C@H](C)[C@@](C[NH3+])(N(C)CCc2cccs2)C1
+",[C][C@H1][C][C][C@H1][Branch1][C][C][C@@][Branch1][Ring1][C][NH3+1][Branch1][=C][N][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][C],2.6592,0.880314937154,4.27751459189444
+209946,"COc1cc(C)c(N)cc1S(=O)(=O)N(C)[C@H](C)C(C)C
+",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][C],2.25082,0.848466061533,2.83986049527007
+182189,"NC(=O)c1c(F)cccc1N1CCC[C@H](CC(=O)[O-])C1
+",[N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2],0.281,0.877629154388,3.14848292225485
+148125,"Cc1cnc2nc([C@H]3CC[C@H]4CCCC[C@@H]4[NH2+]3)[nH]c2c1
+",[C][C][=C][N][=C][N][=C][Branch1][#C][C@H1][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][#Branch2][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1],2.22342,0.837486135563,4.53688282380121
+221627,"CC/[NH+]=C(/NC[C@H]1CCC[NH+](C)C1)N[C@@H]1CCC[C@H](C)C1
+",[C][C][/NH1+1][=C][Branch1][=C][/N][C][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][N][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],-0.8745,0.421555097179,5.47679747258973
+86432,"Cc1nsc(Nc2ccccc2C(C)C)c1C(=O)[O-]
+",[C][C][=N][S][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#C][C][=Branch1][C][=O][O-1],2.68202,0.927486789062,2.84896166541801
+201974,"O=C(OCc1nccc2ccccc12)c1ccccc1
+",[O][=C][Branch1][P][O][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.5918,0.660872467928,1.79870875497423
+56427,"O=C(NCCCCOc1ccccc1)c1ccc2c(c1)OCCCO2
+",[O][=C][Branch1][#C][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],3.4369,0.767662196571,1.88725851268392
+164757,"CCN(CC)C(=O)c1cccc(NC(=O)N(C)Cc2ccccc2C)c1
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],4.14092,0.815840003587,1.97564487407904
+228115,"CC(C)n1nccc1NC(=O)C(=O)NC1CCCCC1
+",[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],1.8514,0.833900528768,2.30641716901781
+16050,"Cc1ccc(-n2nnnc2-c2c[nH]c3cc(Cl)ccc23)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],3.77242,0.594708477171,2.26703104949445
+148674,"Cc1[nH]ncc1CCCNC(=O)NCc1ccc([N+](=O)[O-])cc1
+",[C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.05832,0.413709408239,2.21020178480815
+64912,"C/[NH+]=C(\NCc1ccnc(OC)c1)NCc1ccc(C)cc1C
+",[C][/NH1+1][=C][Branch1][#C][\N][C][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],0.65284,0.570497880723,2.94612273155372
+160026,"Cn1cc(C(=O)NCCc2nnc3n2CC[NH2+]CC3)c2ccccc21
+",[C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][NH2+1][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],-0.1382,0.716187518771,3.25169949750436
+181610,"Cc1ccccc1CC(=O)N1CCCCC[C@H]1C[C@H](C)O
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][C][C][O],3.07962,0.913883765423,2.84157291966591
+193442,"Cc1ccc(S(N)(=O)=O)cc1C(=O)N(C)C1CCC(C)CC1
+",[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][Branch1][C][C][C][C][Ring1][#Branch1],2.29312,0.927659149944,2.19603313554399
+113235,"O=C(c1cc2ccccc2s1)N1CCN(c2ccc(-c3noc(C4CC4)n3)c[nH+]2)CC1
+",[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=NH1+1][Ring1][=C][C][C][Ring2][Ring1][Ring2],3.6052,0.480000014723,3.17859229193714
+213208,"O=C(c1ccc(SCc2ccc3ccccc3n2)nc1)N1CCCC1
+",[O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][=C][Ring2][Ring1][C][N][C][C][C][C][Ring1][Branch1],4.1581,0.638008725495,2.15066474969015
+16117,"CCN1C(=O)NC(=N)[C@@H]1[C@@H](C)c1ccccc1
+",[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=N][C@@H1][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.18107,0.825266916696,3.5447781718452
+123691,"C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)[C@@H](C)c2ccc3c(c2)OCCO3)C1
+",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][=C],4.3181,0.763855130537,3.20186648879776
+49085,"C[C@@H]([NH3+])[C@H](c1ccccc1Br)N(C)[C@H](C)Cc1cccs1
+",[C][C@@H1][Branch1][C][NH3+1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1],3.7451,0.803421526136,3.87468238826558
+198902,"NC(=O)CCCCNC(=O)c1cc(Cl)cc(Cl)c1
+",[N][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],2.3788,0.789572837254,1.88965718423367
+18792,"Cc1cnc(-n2nnc(C(=O)Nc3cccc(F)c3)c2C)s1
+",[C][C][=C][N][=C][Branch2][Ring1][O][N][N][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][#C][C][S][Ring2][Ring1][Branch1],2.73204,0.801894709443,2.38893526785673
+95752,"CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(C)c1
+",[C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][/C][Ring1][P][=N][\C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],5.04614,0.66671960361,2.88354671025658
+52924,"Cc1cc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)ccc1N1CCCC1
+",[C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][N][C][C][C][C][Ring1][Branch1],3.90442,0.828008138861,1.99301410484827
+155290,"Cc1ccc(-n2cc(C[NH+]3CCC(CO)(Cc4ccccc4)CC3)cn2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][Branch1][Ring1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],2.58082,0.692729502024,3.30587902683902
+12221,"CS(=O)(=O)CCNC(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring1][=N],1.9535,0.886655037571,2.26919104949445
+90035,"Cc1noc(C)c1CCCNC(=O)c1ccc(Cl)cc1Cl
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.96084,0.816777191011,2.04020118011387
+126120,"COc1ccc(CCNC/C(Cl)=C/Cl)cc1
+",[C][O][C][=C][C][=C][Branch1][O][C][C][N][C][/C][Branch1][C][Cl][=C][/Cl][C][=C][Ring1][=C],3.1463,0.782358301828,2.3401392445791
+44282,"CC(=O)C[C@H]1CCCCN1C(=O)CC[C@@H]1CCCO1
+",[C][C][=Branch1][C][=O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][O][Ring1][Branch1],2.3058,0.768833249249,3.04867068082866
+7582,"Cc1ccn(-c2ccc(N3CCN(C(=O)CC(C)C)CC3)nn2)n1
+",[C][C][C][=C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Ring1][N][N][=N][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1],1.66542,0.860897858325,2.42764569991762
+237892,"Cc1nc(COc2cccnc2Cl)sc1C
+",[C][C][N][=C][Branch1][N][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][S][C][=Ring1][=C][C],3.38734,0.772475751511,2.32777616765602
+237675,"CC(C)C[NH+]1CCC[C@H](C[NH2+][C@@H](C)C2CCC2)C1
+",[C][C][Branch1][C][C][C][NH1+1][C][C][C][C@H1][Branch1][=N][C][NH2+1][C@@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2][C][Ring1][=C],0.6893,0.708167004483,5.70904710629217
+192942,"COc1ccc(/C=C/C(=O)Nc2[nH]nc(C3CC3)c2C)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring2][O][C],3.26462,0.785342864123,2.59876851007498
+30407,"COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)ccc1O
+",[C][O][C][=C][C][Branch2][Ring2][=N][C@H1][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=C][O],4.08982,0.408178292841,3.05028952574676
+157379,"C[NH+](C)[C@H]1CC[C@H](NC(=O)Nc2ccc(CS(C)(=O)=O)c(F)c2)C1
+",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][N][C][Ring2][Ring1][Branch1],0.5574,0.733405992521,3.92623643478529
+60616,"CCC[C@@H]1C[C@@H]1NC(=O)N[C@@H]1CC[NH+](Cc2ccccc2)[C@H](C)C1
+",[C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=C],2.1102,0.737809848883,4.63400410050784
+183715,"Cc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch1],3.26072,0.839244615306,1.83687246528153
+68908,"Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3ccncc3)nc2s1
+",[C][C][=C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][C][C][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1],2.23762,0.705520755938,2.51031641603015
+212328,"O=C1/C(=C\c2cccs2)C([O-])=NC(=S)N1c1ccccc1Cl
+",[O][=C][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][O-1][=N][C][=Branch1][C][=S][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.8754,0.614911740285,2.96311516860115
+111671,"CC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1ccc2c(c1)OCCO2
+",[C][C][Branch1][C][C][C@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],5.1181,0.483488762781,3.41902070180391
+12994,"Cc1cc(=O)oc(C)c1C(=O)O[C@H](C)C(=O)N1CCc2ccccc2C1
+",[C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],2.38684,0.790693939737,2.74936332961379
+82009,"CO[C@H]1CCCN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)C1
+",[C][O][C@H1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C][C][Ring2][Ring1][=Branch1],2.0315,0.634811670296,2.81586211925327
+101829,"Cc1nc(C)c(C(=O)N(C2CC2)[C@H](C)c2cccc(C(F)(F)F)c2)s1
+",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring2][Ring1][Branch2],5.14454,0.719075817574,2.9057533886115
+135878,"Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
+",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=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],4.37182,0.521478803463,2.16682739806907
+117090,"Cc1ccc(C(=O)NC2(/C(N)=N/O)CCCC2)c(F)c1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][/C][Branch1][C][N][=N][/O][C][C][C][C][Ring1][=Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Ring1],1.92312,0.343725600638,2.46570013105577
+239697,"O=C(c1cccc2cc[nH]c12)N1CCC(OC[C@@H]2CCCO2)CC1
+",[O][=C][Branch1][=C][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N],2.9681,0.929553573189,2.89011897350093
+85166,"COCCCn1cnnc1[C@@H](C)NC(=O)c1cn2cc(C)ccc2n1
+",[C][O][C][C][C][N][C][=N][N][=C][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2],1.76172,0.666214423771,3.13074867329318
+48403,"CC(=O)CC(=O)Nc1ccc(Cl)cn1
+",[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],1.6526,0.782011060074,2.0259218812387
+96861,"CO[C@@H]1CCC[NH+](CC2CCN(C(=O)OC(C)(C)C)CC2)C1
+",[C][O][C@@H1][C][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][Ring2][Ring1][Ring2],1.3272,0.864152660879,4.23099440092218
+240765,"COC(=O)c1cc(Cl)c2c(c1)C[C@@H](CNC(=O)C1CC1)O2
+",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][Ring1][=N],1.9563,0.868359344635,2.72113448976002
+78903,"O=C(CCn1cncn1)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
+",[O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=N][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2],1.0914,0.542346558652,2.52315852202192
+105165,"CC(C)[C@@H]1CCC[NH+]([C@@H]2CC[C@@](C#N)(NC3CC3)C2)CC1
+",[C][C][Branch1][C][C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C@@H1][C][C][C@@][Branch1][Ring1][C][#N][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][Ring1][O][C][C][Ring2][Ring1][C],1.89428,0.835097125881,5.26350873725727
+7112,"CC(C)n1nnnc1COc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1
+",[C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][O][C][=C][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][Ring2][Ring1][Ring1],4.1041,0.642556667493,2.28678628904259
+94651,"Clc1cc(NC[C@@H]2CCCN(c3ncccn3)C2)ccn1
+",[Cl][C][=C][C][Branch2][Ring1][Branch1][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][C][=N][Ring2][Ring1][Ring2],2.8535,0.873847026349,2.80842609581803
+176125,"CCCOc1ccc2cc(C(=O)Nc3ccc(C)c(C)c3)c(=O)oc2c1
+",[C][C][C][O][C][=C][C][=C][C][=C][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][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],4.45094,0.659827165168,2.00898586459538
+88172,"CN(C[C@H]1CCC[NH2+]C1)c1ncc(Cl)cn1
+",[C][N][Branch1][#Branch2][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],0.5396,0.856910044847,4.29810806800682
+141081,"C[C@@H]1C[C@H]1C(=O)Nc1ccc(F)cc1C(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
+",[C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N],3.1522,0.667040620118,2.90807917066213
+47692,"CCCCNC(=O)CSc1nc(-c2ccccc2)no1
+",[C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],2.745,0.623986511625,2.05694656462221
+241446,"CCn1nc(C)c(C[NH2+][C@H](C)c2nc3ccc(Cl)cc3n2C)c1C
+",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][NH2+1][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][C],2.88454,0.765788452096,3.68803937141287
+132805,"O=C([O-])Cn1cccc1C(=O)N=c1[nH]c2ccccc2[nH]1
+",[O][=C][Branch1][C][O-1][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],-0.2115,0.717079202639,3.32199438966294
+100465,"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1
+",[C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][C][C][C][=Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][N][C][C][Ring2][Ring1][Ring1],4.52232,0.522000149989,2.62681618857686
+22851,"Cc1cc(C)nc(N/C=C(\C#N)C(=O)c2ccoc2C)n1
+",[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring2][Ring1][Ring2],2.69714,0.524000245325,2.82261868674517
+64108,"CN(Cc1ccccc1F)C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1
+",[C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][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],4.0882,0.800040514128,3.01759118060765
+162836,"O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1cccs1
+",[O][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1],3.2401,0.834738217274,1.98166212874307
+137623,"CN(C)c1ccc(C(=O)[C@H]2CCCC(C)(C)C2)cc1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S],4.1517,0.730610569957,2.64441029846754
+209254,"C#CCOc1ccc(CN2CC[S@](=O)C(C)(C)C2)cc1
+",[C][#C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][S@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][=C][Ring1][S],2.0415,0.798929028824,3.3901872729042
+36082,"O=C(NC[C@@]1(O)CCc2ccccc21)C(=O)Nc1ccon1
+",[O][=C][Branch2][Ring1][Ring1][N][C][C@@][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1],0.5633,0.732534768602,3.17756928524897
+226950,"Cc1cc(Cl)ccc1OCc1ccc(C(=O)N2N=CC[C@]2(O)C(F)(F)F)o1
+",[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][=C][C][C@][Ring1][Branch1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][P],3.90302,0.81341457031,3.2919400514684
+221055,"C[C@H]1OCC[C@H]1c1cnc(CCl)o1
+",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=C][N][=C][Branch1][Ring1][C][Cl][O][Ring1][#Branch1],2.3058,0.690315398191,4.01219475134624
+8751,"CCC[NH+](CC(=O)NC)Cc1c[nH]nc1-c1cccnc1
+",[C][C][C][NH1+1][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],0.0126,0.690979824682,4.3586997682746
+28666,"CCOC(=O)c1csc(N(C)C(=O)c2csc(C)n2)n1
+",[C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=N][Ring1][#C],2.36132,0.811209201129,2.54412978140542
+160988,"CO[C@@H]1CCCC[C@@H]1NC(=O)N(Cc1ccc(O)cc1)CC1CC1
+",[C][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring1],3.2714,0.826287186529,3.01596155486882
+493,"Cc1cc2ncn(C[C@H]3CC3(Cl)Cl)c2cc1C
+",[C][C][=C][C][N][=C][N][Branch1][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=Ring1][O][C][=C][Ring1][#C][C],3.84694,0.733204605764,3.09974824807764
+69475,"Cc1nc2n(n1)[C@@H](c1ccc3c(c1)OCCO3)C1=C(C[C@@H](c3ccc(Cl)cc3)CC1=O)N2
+",[C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@@H1][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=O][N][Ring2][Ring1][=N],4.42682,0.597792533869,3.59813410004748
+24043,"CSCC[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)C(=O)[O-]
+",[C][S][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],-1.5475,0.670565578326,3.60539197098837
+58516,"COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](O)[C@]34O[C@](OC)(OC3(C)C)[C@H](O)C[C@]4(C)[C@@H]1C2
+",[C][O][C][=C][C][=Branch1][P][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C@@][Branch1][C][C][C][C@H1][Branch1][C][O][C@][O][C@][Branch1][Ring1][O][C][Branch1][=Branch2][O][C][Ring1][#Branch1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@][Ring1][=N][Branch1][C][C][C@@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][S],2.38372,0.603822429723,6.43199172749561
+64827,"Cn1cc(N2CC[C@@H](NC(=O)c3[nH]nc(C4CC4)c3Cl)C2=O)cn1
+",[C][N][C][=C][Branch2][Ring1][S][N][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][Cl][C][Ring1][P][=O][C][=N][Ring2][Ring1][#Branch1],1.2093,0.878158356075,3.46962359017918
+44091,"O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)c1ccc(-n2cccn2)cc1
+",[O][=C][Branch2][Ring1][Branch1][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],4.4068,0.708261150903,2.50682546094215
+12800,"Cc1c(C(=O)Nc2ccc3c(c2)COC3)cccc1[N+](=O)[O-]
+",[C][C][=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][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],3.18572,0.686475961214,2.15945760036293
+157429,"CC(C)(C)c1cnc(S[C@@H]2CCCC[C@H]2O)o1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch1][O][S][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][O][Ring1][=N],3.3677,0.863038940423,3.67821090506942
+162564,"C=Cc1ccc(Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)cc1
+",[C][=C][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],4.21362,0.515596834405,2.34058969810176
+111919,"O=C(NC[C@@H](O)c1c(F)cccc1F)c1cccc(C(F)(F)F)c1
+",[O][=C][Branch2][Ring1][Ring1][N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],3.447,0.816630695094,2.55129350804547
+219199,"C[C@@H]1c2ccccc2O[C@@H]1C(=O)N[C@@H]1CCc2[nH+]ccn2C1
+",[C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2],1.2979,0.918608346683,4.58130401825624
+246947,"CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCCN2CCOCC2)C1
+",[C][N][Branch1][C][C][S][=Branch1][C][=O][=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],-0.6567,0.634612192645,2.71409477272798
+239804,"COc1cccc(NC(=O)[C@@H]2CCCN(c3nc4ccsc4c(=O)n3Cc3ccc(C)cc3)C2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][=N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][P],4.67842,0.407674550738,2.82577752974829
+119906,"CC[C@H](Nc1nc2ccc(Cl)cn2n1)C(C)C
+",[C][C][C@H1][Branch2][Ring1][C][N][C][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][Branch1][C][C][C],3.2292,0.894329518104,3.10343380987939
+16320,"CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc2c(cc1C#N)CCCC2
+",[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][C][C][C][C][Ring1][#Branch2],3.72878,0.788870879029,3.14966027376553
+166713,"CCCCN(C(=O)[C@@H]1COCCO1)[C@@H](C)c1ccccc1
+",[C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7917,0.803782065135,3.01789997312093
+44856,"Cc1nonc1N1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)CC1
+",[C][C][=N][O][N][=C][Ring1][Branch1][N][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][N],2.37532,0.500928092796,3.25717835486514
+152592,"O[C@H]1CCC[C@]1([NH2+]Cc1ccccc1)c1ccccc1
+",[O][C@H1][C][C][C][C@][Ring1][Branch1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1903,0.878672558421,3.70139450792375
+137870,"CCOc1ccc(NC[C@@H]2CCCN(S(C)(=O)=O)C2)cn1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=N][Ring2][Ring1][C],1.5638,0.870688073003,2.75242517896561
+90693,"CCOCCCNC(=O)C1=C(C)C(=O)OC12CCN(CC)CC2
+",[C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2],1.257,0.570525831949,3.08444596889319
+237172,"Cc1nc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)nn1-c1ccc(Cl)cc1
+",[C][C][=N][C][Branch2][Ring1][#Branch2][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][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.98382,0.665885335428,3.49079818954652
+230166,"Cc1ncc([C@@H](C)N[C@H]2CC(=O)N(CCOc3ccccc3)C2)s1
+",[C][C][=N][C][=C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][S][Ring2][Ring1][#Branch1],2.78202,0.833329552751,3.20865353794968
+195916,"COC(=O)[C@]1(F)CCN(C(=O)[C@H]2CCCN2C(=O)c2ccco2)C1
+",[C][O][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring2],0.9978,0.779140490096,3.42328680306225
+15174,"CCS(=O)(=O)CCNC(=O)N[C@@H](C)c1cccc(N2CCCC2)c1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O],2.0817,0.789956801919,2.6528493077452
+193052,"CC[C@@H](O)CN1CCN(C(=O)c2ccc(N3CCCC3)nn2)CC1
+",[C][C][C@@H1][Branch1][C][O][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][N][=N][Ring1][O][C][C][Ring2][Ring1][Ring1],0.6055,0.866831811244,2.72595661069533
+230009,"Cc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccccc3C(F)(F)F)=C2C#N)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@H1][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][=C],4.7244,0.666720725942,2.89992376915503
+167357,"O=c1[nH]c(/C=C/c2cccc(Cl)c2Cl)nc2ccccc12
+",[O][=C][NH1][C][Branch1][#C][/C][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1],4.4003,0.728779066936,2.33484208197063
+119005,"C=CCN1C(=O)c2ccccc2[C@@]1(CC=C)C(=O)OCC
+",[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][#Branch2][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][O][C][C],2.6629,0.593823934756,3.32912387968044
+6212,"CNC(=O)c1c(C)nc(N)nc1-c1ccc(Cl)cc1Cl
+",[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],2.70062,0.889304846561,2.28047989795554
+220003,"Cc1cc(C(=O)N2CCN(C(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)CC2)c(C)o1
+",[C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][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][S][=C][Branch1][C][C][O][Ring2][Ring1][Branch2],3.00714,0.83796991469,3.97480706764887
+29660,"O=C([O-])CC1CC[NH+](C[C@@H]2Cc3ccccc32)CC1
+",[O][=C][Branch1][C][O-1][C][C][C][C][NH1+1][Branch1][=C][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][C][C][Ring1][#C],-0.2388,0.838351643538,4.54639453192639
+164719,"Cc1cn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4F)c3)nc2s1
+",[C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][C][O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S][N][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N],4.03482,0.520613063459,2.29749013004764
+206620,"Fc1ccc(OCCSc2nccs2)cc1
+",[F][C][=C][C][=C][Branch1][N][O][C][C][S][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C],3.4533,0.590370561642,2.06787351626486
+169798,"O=C(COc1cccc2ccccc12)Nc1ccccc1
+",[O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8573,0.761097192991,1.46388505963813
+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
+231418,"CN(C)[C@H](C(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O)c1c(F)cccc1Cl
+",[C][N][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],3.6569,0.776272722917,3.17778822302575
+39786,"CC(C)c1csc(/C(C#N)=C\c2csc(-c3ccc(F)cc3)n2)n1
+",[C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][O][/C][Branch1][Ring1][C][#N][=C][\C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][=N][Ring2][Ring1][Branch1],5.59328,0.558623210422,2.70648280399002
+185736,"Cc1ccc2c(c1)CCCN2C(=O)C[C@H]1CCCO1
+",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1],2.84332,0.811229582089,2.62965383262569
+213432,"CC1(C)CC(NC(=O)c2n[nH]c(=O)c3ccccc23)CC(C)(C)[NH2+]1
+",[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][NH2+1][Ring2][Ring1][#Branch1],0.9359,0.776770803195,3.22795518161239
+241866,"Cc1noc(C)c1CCC(=O)Nc1ccc(CC[C@H]2CC[NH+](C)C[C@@H]2C)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][C][C][C@H1][C][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][C][=C][Ring1][S],2.96604,0.764139091952,4.06954689000674
+198906,"CCOc1ccccc1N1CCN(C[C@H](O)c2ccccc2F)CC1
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S],3.08,0.863011117417,2.41809276863446
+157782,"CC1(C)CCC[NH+](C[C@@H](CS)c2ccccc2)CC1
+",[C][C][Branch1][C][C][C][C][C][NH1+1][Branch1][#C][C][C@@H1][Branch1][Ring1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],2.795,0.77598320794,4.43090914236713
+127205,"CC(C)OC(=O)c1cccc(-c2nnn(Cc3ccccc3)n2)c1
+",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][=C][Ring2][Ring1][C],2.9536,0.669155693732,2.03322812171577
+57303,"Cc1ccc(C[C@@H](C)NC(=O)c2ccccc2C)s1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring2][Ring1][C],3.72594,0.877655044935,2.36129337873996
+39402,"N#C/C(C(=O)N1CCN(Cc2ccccc2)CC1)=C1\C(=O)Nc2ccc(Br)cc21
+",[N][#C][/C][Branch2][Ring1][Branch2][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][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O],3.02278,0.569036104826,2.44776260456108
+151194,"O=C(Cc1cn2c(nc1=O)SCC2)Nc1cccc(C(=O)N2CCCCC2)c1
+",[O][=C][Branch2][Ring1][C][C][C][=C][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][S][C][C][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C],2.1563,0.800862464979,2.54995455320967
+69775,"Cc1c(C(=O)NNc2ccccc2)oc2c1/C(=N/NC(=O)c1ccccc1O)CCC2
+",[C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][#C][/C][=Branch1][S][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][P],3.52092,0.462392500789,2.57259566557301
+19431,"O=C(Nc1c(Cl)cccc1Cl)C1CCCCC1
+",[O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][C][C][C][Ring1][=Branch1],4.5122,0.80574248908,1.74206850491748
+30108,"N#Cc1cccc(NC(=O)CS(=O)(=O)c2nc3ccccc3[nH]2)c1
+",[N][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1],1.84698,0.756660274223,2.32613913883165
+123871,"C/C=C/C=C/C(=O)Nc1cc(C(=O)OC)ccc1F
+",[C][/C][=C][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][F],2.6831,0.513801300066,2.23734509737067
+23929,"CCOCC[NH+]1CCN([C@@H]2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
+",[C][C][O][C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C@@H1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],3.3254,0.757692336844,3.98671958777198
+62590,"Cc1c(C(=O)NCCc2nnc3ccccn23)cnn1-c1ccc(Br)cc1
+",[C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.95842,0.528558753862,2.3371413464534
+83258,"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCc1cn2ccccc2n1
+",[C][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],0.81162,0.649347363275,2.75855942701573
+247325,"CCNC(=O)NC(=O)[C@@H](C)[NH+]1C[C@@H](C(=O)OC)[C@@H](C)C1
+",[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][C][Ring1][#Branch2],-1.4556,0.583670053193,4.72041911053884
+107798,"CC[C@@H](C(C)C)n1c(CCl)nc2cc(Br)cnc21
+",[C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Branch1][Ring1][C][Cl][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][Ring1][N],4.5397,0.73672077101,3.26854958011379
+197981,"COc1ncccc1C[NH+](CC(=O)[O-])C1CCCC1
+",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][Ring1][Branch1],-0.8324,0.76210171639,4.35907509136695
+123567,"C[S@@](=O)c1nncn1Cc1csc(C2CCCC2)n1
+",[C][S@@][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][S][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2],2.1779,0.870100252017,3.4737254410173
+72829,"COc1cccc(F)c1[C@H](C)NC(=O)N1CCc2ccc(F)cc21
+",[C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2],3.8067,0.900242785713,2.71230510567861
+73163,"c1ccc(Cc2cccnc2)nc1
+",[C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N],2.0674,0.692137147941,1.80254389202066
+241674,"COC[C@H](C)n1c(C)cc(C(=O)CSc2ccc3ccccc3n2)c1C
+",[C][O][C][C@H1][Branch1][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C],4.83554,0.422933101982,2.82981411991937
+139130,"CCS(=O)(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][=C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2],-1.3797,0.622986015276,4.50349088848485
+111578,"CCn1cnnc1[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1
+",[C][C][N][C][=N][N][=C][Ring1][Branch1][C@H1][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][Ring1][S],3.0958,0.859032762053,3.0015126663784
+103167,"Cc1ccc(C(=O)NCCc2ccc(O)cc2)cc1F
+",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][F],2.81222,0.8937242557,1.6668781580288
+231137,"C[C@@H](NC(=O)N1CCC1)c1ccc(Cl)s1
+",[C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],2.8778,0.845965856537,2.60251086139307
+134947,"Cc1cccc2nc([C@H]3CCCN3C3CC[NH2+]CC3)oc12
+",[C][C][=C][C][=C][C][N][=C][Branch1][S][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][NH2+1][C][C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring2][=Ring1][S],1.99892,0.922939926603,4.02291691467659
+27622,"C[C@H]1CN(C[C@H](O)COC(C)(C)C)[C@H](C)CO1
+",[C][C@H1][C][N][Branch1][S][C][C@H1][Branch1][C][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][O][Ring1][S],1.2716,0.819143010457,3.60319887752543
+71211,"Cn1ccc(CN2CCCN(c3[nH]c4ccccc4[nH+]3)CC2)c1
+",[C][N][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C][N][Branch1][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=Ring1][=Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1],2.0328,0.807952918354,3.35543208066614
+168512,"CC(C)N(Cc1ccccc1)C(=O)C[NH+](C)[C@@H](C)c1cccnc1
+",[C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1],2.0945,0.849442432363,3.65890700972126
+42461,"Cc1cnc(-c2cccc(NC(=O)C(=O)N[C@@H]3CCCC[C@@H]3C(C)C)c2)o1
+",[C][C][=C][N][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][#Branch2],3.91952,0.77349817864,3.22475903517456
+149696,"C[NH+](C)CCCNC(=O)c1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4
+",[C][NH1+1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][N][=C][C][C][=C][Branch1][=N][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][N][=Ring1][N][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C],0.4547,0.632184743652,3.68641138693924
+228382,"C[NH+]1CCN(C(=O)CNC(=O)OCc2ccccc2)CC1
+",[C][NH1+1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],-0.7303,0.803334083423,3.07401900504755
+177007,"CC[C@@H](C)n1cc(/C=C2\NC(=O)N=C2[O-])c2ccccc21
+",[C][C][C@@H1][Branch1][C][C][N][C][=C][Branch1][=N][/C][=C][\N][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],2.4352,0.938746691139,3.64453756488477
+129303,"CCC(=O)N[C@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl
+",[C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][NH2+1][C][C@H1][C][C][C][O][Ring1][Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],0.9513,0.595439385324,4.50925654656945
+204842,"COCCOC(=O)/C(C#N)=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
+",[C][O][C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][C][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][Cl],3.0698,0.336909163125,2.4612719719626
+15740,"COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CC2)cc1
+",[C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N],2.2278,0.859400795724,3.00922224141826
+69588,"Cc1ccc(NC(=O)Cn2ccccc2=O)c(Br)c1
+",[C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Branch1][C][Br][=C][Ring2][Ring1][C],2.55792,0.942551597914,1.92144313800928
+167525,"COc1cccc(CO[C@H](C)C(=O)N[C@@H](C)c2nnc3n2CCC3)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1],2.0154,0.835365962856,3.06676733967797
+207068,"CCn1nc(C)c(CNC(=O)c2cc3sccc3n2CC)c1C
+",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring2][C],3.48594,0.76119317092,2.51709938835845
+180633,"CCOC(=O)[C@]1(N)CC[C@@H]([NH+](C)C2CCCC2)C1
+",[C][C][O][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][C@@H1][Branch1][N][NH1+1][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N],0.2568,0.725455988985,4.86667756783063
+235222,"CO[C@H]1CCC[C@@]([NH2+]C(C)C)(C(N)=O)C1
+",[C][O][C@H1][C][C][C][C@@][Branch1][#Branch1][NH2+1][C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=N],-0.2287,0.702758664064,4.5995513945696
+240525,"O=C1Cc2cc(I)ccc2N1C[C@H]1C[C@H]2CC[C@@H]1C2
+",[O][=C][C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1],3.6165,0.712966773178,4.26475164784221
+205547,"Cc1occc1C(=O)Nc1ccccc1C[NH+]1CCC[C@H](C(N)=O)C1
+",[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2],1.12052,0.770404083904,4.0013885747809
+33777,"COc1ccccc1[C@H]([C@@H](C)[NH3+])N(C)CC(C)(C)O
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][NH3+1][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O],1.0694,0.821186932152,3.7095322192902
+239717,"Cc1cc(C)n2nc(C(=O)Nc3cccc([S@@](C)=O)c3)nc2n1
+",[C][C][C][=C][Branch1][C][C][N][N][=C][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][Ring1][P][N][=Ring2][Ring1][=Branch1],1.73084,0.796326406662,3.01281808427781
+130900,"COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],4.8319,0.629772601072,1.643464832499
+38754,"O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2
+",[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][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.7773,0.635254816837,2.90632831298329
+88864,"CC[C@H](CS)COc1ccc(F)cc1
+",[C][C][C@H1][Branch1][Ring1][C][S][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.1605,0.730330521111,2.5562759643038
+56632,"CCc1ccc(C(C)(C)CNC(=O)Nc2cccc(N(C)C(C)=O)c2)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][C][C][Branch1][C][C][C][N][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][=Branch2],4.331,0.764843411482,2.24103718844925
+23671,"Cn1cc2c3c(cccc31)CN(C(=O)Nc1cccc(Cl)c1F)CC2
+",[C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][=Branch1],4.561,0.650707454105,2.42512079197296
+38203,"C[C@@H](Oc1ccccc1Cl)C(=O)N[C@H](C(N)=O)C(C)(C)C
+",[C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C],2.1235,0.876809332702,2.80271416892513
+177070,"CC(C)(C)c1n[nH]cc1CNc1ccc(Cn2cccn2)cc1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N],3.5641,0.739024536133,2.69531250024656
+95533,"Cc1cc(NC(=O)NCCCn2cc[nH+]c2)ccc1C(=O)N(C)C
+",[C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C],1.52422,0.795112252423,3.11051408986832
+29535,"O=C(CCOc1ccc(F)cc1)NCc1nnc2ccccn12
+",[O][=C][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],1.9537,0.759166496293,2.06418317136649
+32286,"CCOc1ccc(N)c(S[C@@H]2CCCNC(=O)C2)c1
+",[C][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][=C][S][C@@H1][C][C][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][S],2.4283,0.831360637587,3.05980586059772
+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
+209222,"CC[C@@H](C)N(C)C(=O)NCCOc1ccccc1
+",[C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5053,0.787163549329,2.3480234199882
+54023,"Cc1cnc(C(=O)Nc2cc(C#N)ccc2Cl)cn1
+",[C][C][=C][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Cl][C][=N][Ring2][Ring1][C],2.5624,0.909190907114,2.1403116430891
+190382,"C[C@H](CC#N)N(C)Cc1cc(F)cc(/C=C/C(=O)[O-])c1
+",[C][C@H1][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][=C][Ring1][N],1.32278,0.742551688569,3.50362399451592
+225580,"COc1ccc(C)cc1NC(=O)CNC(=O)c1ccccc1OC(F)F
+",[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][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F],2.97352,0.784203190715,1.91986987407904
+110139,"CN1C(=O)C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)[C@@H]1c1cccs1
+",[C][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][C][=C][C][=C][S][Ring1][Branch1],2.6349,0.92629470714,3.14235454129417
+59115,"Cc1ccc(C(=O)NCCNC(=O)N(C)Cc2nccs2)cc1F
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][F],2.16202,0.786887485305,2.29982384876614
+247473,"CCCOc1ccc(C[NH+]2CCC[C@](C)(CO)C2)cc1OC
+",[C][C][C][O][C][=C][C][=C][Branch1][P][C][NH1+1][C][C][C][C@][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2][C][=C][Ring1][S][O][C],1.6613,0.811678630236,4.14563963543383
+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
+54144,"CC1(C)Cc2nc([C@@H]3CSCCO3)ncc2[C@@H]([NH3+])C1
+",[C][C][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C@@H1][C][S][C][C][O][Ring1][=Branch1][=N][C][=C][Ring1][N][C@@H1][Branch1][C][NH3+1][C][Ring2][Ring1][C],1.5365,0.85522406158,4.69101170646969
+33580,"O=C(N[C@@H]1CCCc2ccc(F)cc21)[C@H]1COc2ccccc2O1
+",[O][=C][Branch2][Ring1][Ring1][N][C@@H1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],3.1593,0.908719859365,2.95817893689856
+128120,"O=C(Nc1cc(C2CCOCC2)[nH]n1)[C@H]1Cc2cccc(F)c2O1
+",[O][=C][Branch2][Ring1][Ring1][N][C][C][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][NH1][N][=Ring1][O][C@H1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][#Branch2],2.385,0.905783742238,3.17634708370059
+226833,"CCc1ccccc1NC(=O)CCc1csc(NC(=O)c2ccco2)n1
+",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N],4.1221,0.63104856388,2.14440610484828
+107477,"Cc1cc(-c2nnn(CCNC(=O)OCC(F)(F)F)n2)ccc1F
+",[C][C][=C][C][Branch2][Ring1][N][C][N][=N][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][F],2.07612,0.841296761202,2.53967126552848
+155918,"CC[C@H](C)Nc1ncnc(Cl)c1[N+](=O)[O-]
+",[C][C][C@H1][Branch1][C][C][N][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],2.2486,0.488562042391,2.94551580510789
+106377,"COCc1nc(OC)c2c(C)c(C(=O)N(C)C[C@@H]3CCN(C(C)=O)C3)sc2n1
+",[C][O][C][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][S][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=Branch2],2.09512,0.733374957809,3.17610102517243
+180429,"COc1cc(OC)cc([C@@](C)(O)c2cccs2)c1
+",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][#C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][S],3.0211,0.912232619716,2.8689074199882
+32818,"Cc1ccc2nc(NC3=NCN(Cc4cccnc4)CN3)nc(C)c2c1
+",[C][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][=N][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Ring1][=N][N][=C][Branch1][C][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],2.42994,0.757505871006,2.71154872023289
+120735,"CCCCNC(=O)[C@@H](C#N)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
+",[C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C],2.55568,0.567454774764,3.06352968294784
+216498,"Cc1nnc(N[C@H]2CCCN(c3cnn(C)c3)C2)s1
+",[C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C@H1][C][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N][S][Ring2][Ring1][C],1.66092,0.932724548442,3.04863089556276
+93567,"COc1ccc(-c2n[nH]c(/N=C(\[O-])[C@@H](C)OCC(F)(F)F)n2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=N][NH1][C][Branch2][Ring1][Ring2][/N][=C][Branch1][C][\O-1][C@@H1][Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1],1.838,0.641996987744,3.58668972106322
+164487,"CC(C)NC(=S)NC(=O)c1ccc(OC(C)C)c(Br)c1
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring1][O],3.249,0.797671242375,2.15460636142917
+34109,"Cn1ccnc1CN(C1CC1)S(=O)(=O)c1cc(Cl)ccc1Cl
+",[C][N][C][=C][N][=C][Ring1][Branch1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],3.0802,0.813527423125,2.41410489564829
+91325,"COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][S],3.5679,0.631203039061,2.30298172684015
+46926,"COc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1],1.81094,0.841984051382,2.04675542167084
+219064,"C[C@@H]1CN(Cc2nc3ccccc3c(=O)n2Cc2ccco2)CCO1
+",[C][C@@H1][C][N][Branch2][Ring1][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][O][Ring1][Branch1][C][C][O][Ring2][Ring1][Branch2],2.2585,0.731195705885,2.70592754208019
+32703,"Cn1c(CSCCCF)nnc1C1CC1
+",[C][N][C][Branch1][#Branch1][C][S][C][C][C][F][=N][N][=C][Ring1][O][C][C][C][Ring1][Ring1],2.2853,0.702446503221,2.817245206716
+56187,"CC(C)(C)CC1=NN=C2CCN(C(=O)c3coc4c3C(=O)CCC4)C[C@@H]21
+",[C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1],3.5075,0.796059243683,3.93817028430294
+224190,"NC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
+",[N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][P],0.7528,0.878472569247,1.94742834599872
+67840,"CCONC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl
+",[C][C][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],2.6657,0.859895654627,2.6306498743754
+53823,"CCn1nccc1CNC(=O)Cn1cc2c(n1)c(C)nn2C(C)C
+",[C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][Branch1][C][C][C],1.65492,0.751561600397,2.87355266621734
+63904,"Nc1cnn(-c2ccccc2)c1C(F)F
+",[N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][F][F],2.3921,0.825116550948,2.32912872319952
+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
+52182,"O=c1oc2ccccc2n1Cc1cccc(C(F)(F)F)c1
+",[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],3.6616,0.70312404216,1.98048638444782
+5828,"Cn1cc(C(=O)NNC(=O)CNC(=O)CNC(=O)c2cccs2)c2ccccc21
+",[C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],0.547,0.449584135006,2.29990413352873
+115226,"CC[C@H]1Oc2cc(C)ccc2[C@@H]1[NH2+]C
+",[C][C][C@H1][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][#Branch2][NH2+1][C],1.40032,0.760667428456,4.17331711589569
+173091,"C[C@H]([NH2+]CCOc1ccc(F)c(F)c1)c1nc2ccccc2n1C
+",[C][C@H1][Branch2][Ring1][Ring1][NH2+1][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],2.5549,0.703780809198,3.37346098803155
+133861,"N#Cc1cccc(CN[C@@H](Cn2cncn2)c2ccccc2)c1
+",[N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C@@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],2.68088,0.756916229731,2.67601840950405
+225601,"O=C1N[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1
+",[O][=C][N][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring2][Ring1][N],1.9142,0.672559904842,3.66084029412917
+194654,"NC(=O)[C@@H]1CCN(C(=O)[C@H]2CCOC2)c2ccccc21
+",[N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],1.0287,0.887173127848,3.17998166225024
+98920,"CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(S(C)(=O)=O)c1
+",[C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2],3.1076,0.80330854754,2.05647234660652
+36397,"CC[C@H](NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1ccc(C)cc1
+",[C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.20712,0.711680338971,3.17216995792775
+169058,"O=C(N[C@H]1CCS(=O)(=O)C1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O
+",[O][=C][Branch1][#C][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][N][C][Ring1][#Branch1][=C][C][=C][C][Ring1][=Branch1][=O],0.1641,0.800847845919,4.28139371480709
+217446,"CCn1c(=O)n(CC(=O)NNc2cc(C#N)cc(Cl)n2)c2ccccc21
+",[C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][Cl][=N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],1.88628,0.530060436481,2.60593528503795
+21148,"O=C(c1cc(C2CC2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
+",[O][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring2],3.4202,0.542148921255,2.44261429127371
+191651,"O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccccc2)c1
+",[O][=C][Branch2][Ring1][Ring2][C][C@H1][S][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring1][O][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],4.4764,0.639503390477,3.13060186344189
+137029,"COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],4.5577,0.557221863555,1.83042352756344
+80608,"c1ncc(N=C2CCCCC2)cn1
+",[C][=N][C][=C][Branch1][#Branch2][N][=C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][=N],2.5132,0.656456323718,2.87155572634019
+20907,"CC(=O)Nc1ccc(F)c(NC(=O)[C@H]2C[C@H]2C)c1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][N][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][Ring1][=C],2.3786,0.865402812553,2.55250158637298
+48279,"COc1cc2ccccc2cc1C(=O)Nc1cc(C(=O)[O-])ccc1C
+",[C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C],2.77262,0.79101806999,2.19178771969313
+77684,"C=CCOc1ccc(/C=c2/sc3nc(/C=C/c4ccc(C)cc4)nn3c2=O)cc1OC
+",[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][/S][C][=N][C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2][O][C],3.75092,0.404997733615,2.62388866470871
+174416,"Cc1ccccc1COC1CCN(C(=O)C(=O)Nc2ccc(N(C)C)nc2)CC1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2],2.60232,0.78446407192,2.41916679769383
+76667,"CC(C)(C)n1nccc1NC(=O)C(=O)NCCc1ccc(F)cc1
+",[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.0746,0.845422673125,2.37322371308093
+234704,"COCCN(Cc1ccco1)C(=O)N[C@@H]1CCC[C@H](C2CC2)C1
+",[C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2],3.4064,0.820642915693,3.12084892286539
+213052,"CCCN(C)S(=O)(=O)c1ccc(OC(C)C)cc1
+",[C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],2.5043,0.797387018527,1.88875100291499
+51764,"CCOCCCNC(=O)c1c(Br)cnn1CC
+",[C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][C],1.8219,0.787221191402,2.34840275205332
+156506,"c1cnc(OCC[C@@H]2CCC[NH2+]C2)nc1
+",[C][=C][N][=C][Branch1][N][O][C][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][N][=C][Ring1][#C],0.2189,0.78875083089,4.14172542049251
+235725,"CNC(=O)CC1CC[NH+](Cc2ccc(-c3ccc(C)cc3)s2)CC1
+",[C][N][C][=Branch1][C][=O][C][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][N][C][C][Ring2][Ring1][Ring1],2.65452,0.856590216012,3.4214575531539
+200776,"Cc1csc([C@@H]2CCCN(C(=O)C[C@@H]3CCc4ccccc43)C2)n1
+",[C][C][=C][S][C][Branch2][Ring1][#C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1],4.27762,0.80132891868,3.10274465118428
+84634,"COC(=O)c1cccc(CCNC(=O)NC2(c3nccs3)CCCC2)c1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1],3.2409,0.749845633458,2.53608056638674
+14525,"C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)Nc2ccc3c(c2)CCC3)CC1
+",[C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C],2.3357,0.889577957602,2.59354264222484
+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
+210890,"Cc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)c2ccccn2)c2ccccc21
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],3.27622,0.60348228199,2.75226672798671
+17045,"C[C@](O)(c1ccccc1Br)C1(C#N)CCCCC1
+",[C][C@][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2],4.13068,0.858395364984,3.50018680460358
+241937,"CC[NH+]1CCC(CCNC(=O)C(C)(C)NC(=O)Nc2ccccc2)CC1
+",[C][C][NH1+1][C][C][C][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],1.4078,0.598953752281,3.33472854109696
+198293,"CCN(CC)c1ccc(NC(=O)[C@@](C)([NH3+])CC)cc1
+",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][NH3+1][C][C][C][=C][Ring1][=C],1.8819,0.829098061911,3.1482660415932
+195217,"Cn1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)n1
+",[C][N][C][=C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][F][=N][Ring2][Ring1][Ring1],-0.2765,0.864759904283,2.74957989795554
+89393,"Cc1cccc([C@@H](C(=O)NCCc2nc(C)cc(C(F)(F)F)n2)N(C)C)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][O][N][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2],3.07384,0.826840112313,2.95324062390596
+157696,"COc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][C][/C][=C][/S][C][=Branch1][C][=S][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][=O][C][=C][Ring2][Ring1][Branch2],5.1198,0.511963416537,2.16082948946366
+137887,"CCc1onc(C)c1NC(=O)N[C@H](C)c1cccc(C#N)c1
+",[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],3.2998,0.889882960868,2.96073538144786
+145076,"C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc(C)cc2c1=O
+",[C][=C][C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O],3.59142,0.202172109222,2.4480791422958
+239483,"CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(N)cc(=O)[nH]1
+",[C][C][O][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][S][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2],-0.1625,0.351416985132,3.01653168409265
+102319,"CC/[NH+]=C(/NCc1[nH+]ccn1C)N1CC[C@@H](O)C1
+",[C][C][/NH1+1][=C][Branch1][O][/N][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],-2.5481,0.433187234585,5.24550220731851
+206257,"C[NH2+][C@H](C)c1ccn(Cc2nc3ccsc3c(=O)[nH]2)c1
+",[C][NH2+1][C@H1][Branch1][C][C][C][C][=C][N][Branch2][Ring1][C][C][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][=Ring1][S],1.0886,0.764748320076,4.14153627521768
+198376,"COc1ccc(NC(=O)[C@@H]2CCCN2c2ncnc3ccc(F)cc23)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],3.385,0.751706482032,2.55569648837868
+234605,"CC[C@H]1CCCC[C@@H]1Nc1cc(C)nc(COC)n1
+",[C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=C][C][Branch1][C][C][=N][C][Branch1][Ring2][C][O][C][=N][Ring1][#Branch2],3.31212,0.869374888378,3.19315273211072
+225359,"C[C@@H](CC(=O)[C@H](C#N)c1nc(N)nc(Nc2ccccc2)n1)c1ccccc1
+",[C][C@@H1][Branch2][Ring1][P][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.56748,0.634903380459,3.22847101273604
+106224,"O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)[C@@H]1CC12CCOCC2
+",[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][=C][Ring1][N][C@@H1][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1],2.4381,0.909463748322,3.49400264558178
+140146,"C[C@@H](NC(=O)CCc1csc(NC(=O)c2ccccc2)n1)c1ccccc1
+",[C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2054,0.620459277827,2.33373731678105
+28098,"NC(=[NH2+])c1ccc(N2CC[NH+]3CCC[C@@H]3C2)c(F)c1
+",[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][=C][N][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][Ring1][S],-1.8426,0.46098791999,5.074604014162
+44700,"CC1(C)CCC(NC(=O)N[C@H]2CCCC[C@@H]2CO)CC1
+",[C][C][Branch1][C][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][Ring2][Ring1][Ring1],2.8055,0.74038986835,3.18359055467361
+4617,"C[NH+](C)[C@@H]1CCC[C@@H](NC(=O)NCc2cc(=O)[nH]c3ccccc23)C1
+",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch1],0.783,0.673004028681,3.81457665712109
+116792,"C[NH+](CCO)Cc1nccc2ccccc12
+",[C][NH1+1][Branch1][Ring2][C][C][O][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.2418,0.788409082132,3.81758933890983
+214961,"Cc1ccc(N2CC[C@H](C(=O)OC[C@H]3CCCCO3)C2=O)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1],2.46022,0.631808890924,3.00282304873952
+3650,"CNC(=O)c1ccc(CN(C)C(=O)c2cc(OC)ccc2O)cc1
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2],2.0326,0.884356902774,1.8955544823117
+225398,"N#Cc1ccc(C[NH+](CC(F)F)C2CC2)o1
+",[N][#C][C][=C][C][=C][Branch1][S][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1][O][Ring1][=C],0.96368,0.825548022607,4.91861797983412
+114643,"Cc1ncsc1C(=O)NNC(=O)N1CC[C@@H](OCCC(C)C)C1
+",[C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch2][O][C][C][C][Branch1][C][C][C][C][Ring1][O],1.94292,0.807137860685,3.12547385350858
+19301,"Cc1nc(C)c([C@@H](C)[NH2+][C@H]2CC(C)(C)OC2(C)C)s1
+",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][NH2+1][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][C][C][S][Ring2][Ring1][C],2.73044,0.921507189766,4.66382852698251
+165960,"COc1ccc2c(c1)CCCN2C(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O],0.848,0.600534625938,2.41624191029703
+83304,"CCCCN(C)C(=O)COc1cc(C)nc(-c2ccc(Cl)cc2)n1
+",[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C],3.74272,0.74305772035,2.2023221266077
+50870,"COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1C(=O)[O-]
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1],2.1294,0.65082630049,2.44730063615785
+70628,"CC[C@](C)(CO)Nc1nc2ccc(F)cn2n1
+",[C][C][C@][Branch1][C][C][Branch1][Ring1][C][O][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2],1.4413,0.854303853904,3.4067028769825
+173817,"Fc1ccc(NC(=S)NNc2nc3ccccc3[nH]2)cc1
+",[F][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=S][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2],3.0155,0.437572440848,2.12756493190758
+100264,"O=C(CCCN1C(=O)c2ccccc2N[C@@H]1O)NC1=CC2=CC=N[C@@H]2C=C1
+",[O][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Ring1][O][O][N][C][=C][C][=C][C][=N][C@@H1][Ring1][Branch1][C][=C][Ring1][=Branch2],1.5597,0.745831056407,4.05318497724868
+107071,"CC/C(=C\c1sc(Cl)nc1Cl)CO
+",[C][C][/C][=Branch1][=N][=C][\C][S][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][Cl][C][O],3.2356,0.862489610698,3.46232546429454
+107916,"CCOc1ccc([C@H](C)NC(=O)c2ccc(F)cc2F)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1],3.8545,0.8818812762,2.15933588586148
+132494,"COCCNC(=O)Cc1csc(Nc2cc(C)ccn2)n1
+",[C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][=N][Ring1][=N],1.89522,0.768794864871,2.2623228512014
+149145,"C[C@H](C[NH+]1CCCCC1)NC(=O)N[C@@H](c1nccs1)C1CC1
+",[C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1],1.3507,0.74814147039,4.5877505889964
+223425,"Cc1c(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(C(F)(F)F)nn1C1CC[NH+](C)CC1
+",[C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring2][Ring1][Ring1][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],2.17802,0.848036082098,4.39604327343089
+123948,"Cn1ncc(NCc2ccc(-n3cnc4ccccc43)cc2)c(Cl)c1=O
+",[C][N][N][=C][C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C][=C][Branch1][C][Cl][C][Ring2][Ring1][Branch2][=O],3.3847,0.590043538697,2.32059195100212
+210328,"Clc1ccc(-n2cc(C[NH2+][C@H]3CCOC3)cn2)cc1
+",[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][Branch1][#Branch2][C][NH2+1][C@H1][C][C][O][C][Ring1][Branch1][C][=N][Ring1][N][C][=C][Ring2][Ring1][C],1.378,0.92801717131,3.74769542103728
+203182,"O=C(NCCCC[NH+]1CCN(c2ccccc2)CC1)N1CCSCC1
+",[O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][S][C][C][Ring1][=Branch1],0.9301,0.749960516651,3.37442524865065
+164321,"COc1cc(CC[NH2+][C@@H](C)c2ccc3c(c2)OCCCO3)ccc1O
+",[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=Branch1][O],2.4292,0.844630220333,3.42894661478831
+204211,"CC(C)c1ccc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C(C)C)c1
+",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1],3.2597,0.65016719818,2.48440695425239
+183474,"COc1cccc2c1OC[C@@H](CNC(=O)CCc1ccccn1)C2
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C],2.3903,0.885727976337,2.72249983095333
+210445,"CC(=O)NCc1ccc(C(=O)NCCNC(=O)C2CC2)cc1
+",[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][P],0.5787,0.656180659815,1.77354504697238
+134224,"C[C@H](C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O
+",[C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.0983,0.757394121609,4.15838098724141
+20372,"CCOc1ccc(F)c(C(=O)N2CCN(C)c3ccc(F)cc32)c1F
+",[C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N][=C][Ring2][Ring1][Branch1][F],3.5992,0.826693932605,2.43358769102614
+26763,"Cc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][Ring1][S][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],4.88814,0.430657901509,2.46717603263234
+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
+248816,"C[C@H]1CCCC[C@H]1NC(=O)Cc1ccccc1F
+",[C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.0631,0.865770447951,2.53027833976665
+226578,"CCn1c(-c2ccccc2)c(-c2csc(CN3CCN(C(C)=O)CC3)n2)c2ccccc21
+",[C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C],5.1158,0.412257781808,2.4074366803612
+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
+194624,"Cc1nn(C)c(Oc2cccc(-n3ccnc3)c2)c1[N+](=O)[O-]
+",[C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],2.61472,0.543894917156,2.55067621078477
+141155,"Cc1c(C(=O)N(Cc2ccco2)C[C@@H]2CCCO2)cnn1-c1ccncc1
+",[C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=N][N][Ring2][Ring1][Ring2][C][=C][C][=N][C][=C][Ring1][=Branch1],2.99012,0.663678209929,2.93241033752856
+136891,"C[C@H](c1ccccc1)N(CC1CCC1)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1
+",[C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],3.0479,0.755684434193,3.03474738061396
+241867,"CC[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1
+",[C][C][NH1+1][C][C][C][=C][Branch2][Ring2][Ring2][S][C][=C][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][Ring1][P][C][Ring2][Ring1][Branch2],2.6995,0.549420914082,4.83387915089847
+166734,"O=C1CN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c2ccccc2N1
+",[O][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1],2.5933,0.532212229161,2.33898144652396
+222488,"CN1CC[C@@H](NC(=O)c2ccc(-c3ccc(F)cc3)cc2F)C1=O
+",[C][N][C][C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][F][C][Ring2][Ring1][=Branch1][=O],2.5923,0.937887438875,2.52259006549491
+27202,"COc1ccc([C@H]2CN(C(=O)c3cccs3)C[C@H]2C(=O)NCC2CC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][S][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],3.1387,0.821193756354,2.96966787896235
+184865,"O=C1CN(c2ccc(NC(=O)NCc3cc4ccccc4o3)c[nH+]2)CCN1
+",[O][=C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=NH1+1][Ring2][Ring1][Ring2][C][C][N][Ring2][Ring1][#Branch2],1.5048,0.657643477385,3.24109246621972
+84040,"CNC(=O)CNc1cccc(C(=O)N2CCC(C)CC2)c1
+",[C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C],1.7166,0.893844178256,1.94358990465642
+44099,"CCOC1CCN(C(=O)C(=O)Nc2ccc3c(c2)C(=O)CCC3)CC1
+",[C][C][O][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],2.1716,0.855643141817,2.37987702165877
+12214,"C[C@H]1C[C@@](CO)(Nc2ccc(Cl)c(Br)c2)CCO1
+",[C][C@H1][C][C@@][Branch1][Ring1][C][O][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][O][Ring1][P],3.4444,0.870738760778,3.52856762483452
+116785,"CC[C@H](C)Oc1ccc(NC(=O)/C=C/C(=O)[O-])cc1
+",[C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O-1][C][=C][Ring1][=C],1.1085,0.788977323151,2.91545408544979
+171228,"Cc1ccc(F)cc1NC(=O)[C@H](C)[S@](=O)Cc1ccc(C(C)C)cc1
+",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],4.53342,0.785308290395,2.94222365221382
+101019,"COC[C@H](N[C@@H](C)c1sc(C(C)C)nc1C)c1ccccc1
+",[C][O][C][C@H1][Branch2][Ring1][Branch1][N][C@@H1][Branch1][C][C][C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.61322,0.773238478424,3.21064862538624
+18299,"COCC[C@@H](C)C(=O)N1CC[C@@](O)(C(F)(F)F)C1
+",[C][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],1.1847,0.843893304333,3.56311719602929
+23132,"COC(=O)c1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C[C@@H]2CCCO2)C4)cc1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][/C][=C][\O][C][=C][C][=Branch1][=N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=O][O][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N],3.72872,0.519889579987,3.32155477987048
+126441,"COc1cccc(C(=O)Nc2nn3c(COc4ccccc4)nnc3s2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][S][Ring1][S][=C][Ring2][Ring1][=Branch2],3.0257,0.546036619853,2.1707619891019
+12428,"[NH3+][C@@H](c1c(F)cccc1F)[C@@H]1CCOC2(CCOCC2)C1
+",[NH3+1][C@@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C@@H1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O],2.2236,0.912181127209,4.44745304404029
+196538,"CCNC1CC[NH+]([C@@H]2CCCC[C@@H]2C)CC1
+",[C][C][N][C][C][C][NH1+1][Branch1][#Branch2][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=N],1.2219,0.74713973905,4.72841937653208
+122549,"CCOC(=O)[C@H](F)OCc1ccc2c(c1)OCO2
+",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][F][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.7906,0.757015599994,2.89935560098367
+111861,"O=C(CSc1nc(-c2cccs2)n[nH]1)c1ccc2c(c1)OCCCO2
+",[O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],3.6695,0.528464637197,2.59955144407685
+148485,"N#CNC(=O)c1ccc(OC(F)(F)F)cc1
+",[N][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],1.79608,0.626345359305,2.18773845745924
+111288,"[NH3+][C@@H]1CCCCC[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1
+",[NH3+1][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],2.6084,0.80415600631,3.31067547037874
+2263,"CCOC(=O)[C@@H]1C(=O)N=C(N2CCCCC2)N[C@H]1c1ccco1
+",[C][C][O][C][=Branch1][C][=O][C@@H1][C][=Branch1][C][=O][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][C@H1][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1],1.4717,0.677408917185,3.55862444734092
+90736,"O=C(Cc1ccccc1F)N1CCN(CN2C(=O)[C@@H]3CC[C@H]2C3)CC1
+",[O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][C][C][Ring1][#C],1.4808,0.8384492338,3.80219471078494
+37453,"Cc1nc(C2CCN(C(=O)CN3CCCOC3=O)CC2)no1
+",[C][C][=N][C][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][C][C][O][C][Ring1][=Branch1][=O][C][C][Ring1][S][=N][O][Ring2][Ring1][Branch1],0.92632,0.837198122841,2.61966621432961
+44917,"COC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(N)=O)cc2)cc1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],1.4423,0.676046647074,1.83937899537397
+171568,"O=C([O-])CCC(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
+",[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N],1.771,0.782886994732,2.24748630988896
+71226,"C[NH2+]Cc1ccn(C[C@@H]2CCCN(S(C)(=O)=O)C2)c1
+",[C][NH2+1][C][C][C][=C][N][Branch2][Ring1][Ring2][C][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=Ring1][S],-0.1471,0.844411814081,3.92378220312312
+100245,"O=C(COc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(I)cc1
+",[O][=C][Branch2][Ring1][=Branch2][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][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],2.7811,0.684870493776,1.90180487407904
+110710,"CC[C@@H]([NH3+])[C@@H](c1cccs1)N(C)CC(C)(C)O
+",[C][C][C@@H1][Branch1][C][NH3+1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O],1.5124,0.819237952245,4.22912985760624
+175691,"O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
+",[O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1],3.1398,0.824061108848,2.17377973401177
+86632,"C[C@@H]1C[NH+]2CCC[C@@H]2CN1c1cc[nH+]c(C(=O)NCc2ccccc2)c1
+",[C][C@@H1][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][=C][C][=NH1+1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S],0.6865,0.865566590944,5.05634858676797
+228738,"Cc1ccccc1[C@H]1C(=O)NC(=O)CC12CCCCC2
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][C][C][C][C][Ring1][=Branch1],3.07562,0.788239692347,3.46175351617752
+9470,"C#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(F)cc(F)c21
+",[C][#C][C][N][/C][=Branch2][Ring1][Branch2][=N][/C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring2][Ring1][#Branch2],3.2956,0.549679132448,2.77452475058105
+125626,"NNc1cccc(CSc2ccc3c(c2)CCC3)n1
+",[N][N][C][=C][C][=C][C][Branch2][Ring1][C][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][P],3.1482,0.502396965887,2.35632064682122
+67317,"COc1ccc(C(=O)NCc2ccc(-n3cnc4ccccc43)cc2)nn1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C][N][=N][Ring2][Ring1][=Branch2],2.7541,0.589243157597,2.201961404876
+117776,"C[C@H](C[C@H]1CCCO1)[NH2+][C@@H](c1ccc(Cl)cc1)[C@@H]1CN(C)CCO1
+",[C][C@H1][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][NH2+1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],2.2327,0.854085800002,4.3785946160138
+4656,"Cc1ccc(Cl)cc1NC(=O)N1CCC[C@@H](C[NH+]2CCc3ccccc3C2)C1
+",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][S][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][P],3.53352,0.79577525782,3.80567629051382
+132027,"Cc1cccc(-n2ccnc2SCC(=O)Nc2cccnc2)c1C
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C],3.61494,0.703590712743,2.15507427556192
+211571,"O=C(C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)NC(=O)Nc1ccc2c(c1)OCO2
+",[O][=C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.4832,0.580270861479,3.96526128198854
+61244,"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2c[nH]c(=O)cc2C)C1
+",[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][S],1.73472,0.86692550122,3.12010686374431
+203258,"CC[C@]1(C(=O)[O-])CC[NH+](Cc2ccc(CC(C)C)cc2)C1
+",[C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][NH1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1],0.82,0.856050823226,4.48426058320051
+121461,"CC[NH+]1CCN(CCNC(=O)CC[C@H]2Cc3ccccc3NC2=O)CC1
+",[C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Branch2],-0.0858,0.657201219133,3.84025256038302
+82757,"COc1cc([C@H]2CN3C(=O)CNC(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C
+",[C][O][C][=C][C][Branch2][Ring2][Ring2][C@H1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][C],3.2828,0.650296049925,3.52306040277701
+93771,"C[NH+](CCN1CCOCC1)Cc1cccc(NC(=O)c2ccccc2Cl)c1
+",[C][NH1+1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S],1.9392,0.765980625661,3.24409885524259
+183618,"O=C(N[C@H](CO)c1ccccc1F)c1cccc(N2CCCC2=O)c1
+",[O][=C][Branch1][S][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N],2.4159,0.876746220902,2.5554858347233
+68486,"C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)c2ccc(Br)s2)o1
+",[C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][O][Ring1][#C],5.1477,0.357508153088,2.91234022258896
+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
+213760,"C#CCN1C(=O)/C(=N/Nc2ccc(Cl)cc2)c2ccccc21
+",[C][#C][C][N][C][=Branch1][C][=O][/C][=Branch1][=C][=N][/N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],3.136,0.689714304195,2.29393654399994
+141456,"COc1ccc([C@@]2([NH3+])CCCc3ccc(OC)cc32)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@][Branch1][C][NH3+1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1],2.5256,0.939661860254,3.08824130673614
+136343,"COc1cc(F)cc2sc(NC(=O)[C@H]3CCC[NH+]3Cc3ccccc3)nc12
+",[C][O][C][=C][C][Branch1][C][F][=C][C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Ring2],2.63,0.706562930677,4.00841219618359
+118688,"CNC(=O)CC1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1
+",[C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][Cl][C][C][Ring1][P],2.5158,0.852999237352,2.46923335718676
+105440,"C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(Cl)c4c(c3)OCO4)cc2)C[C@@H](C)O1
+",[C][C@@H1][C][N][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N],3.1189,0.755567679904,3.03663258322915
+82408,"CN(c1cc(Cl)nc(N)n1)[C@H]1CCN(c2ccccc2F)C1=O
+",[C][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][N][=N][Ring1][Branch2][C@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O],2.093,0.872846516635,3.1568007765855
+88098,"CC(=O)c1ccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],3.9863,0.67342849325,2.07651297482503
+12856,"Cc1nc(CNC(=O)c2cccc(NC(=O)[C@H]3C[C@H]3C)c2)c(C)s1
+",[C][C][=N][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][C][C][S][Ring2][Ring1][#Branch1],3.28444,0.860151153421,2.97550419164382
+202849,"CC(C)[C@@H]1CCCC[C@H]1NC(=O)C(=O)Nc1cc(CC(C)(C)C)nn1C
+",[C][C][Branch1][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][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][#Branch2][C],3.2782,0.793617340978,3.49649386413045
+208080,"O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCc2ccccc2C1
+",[O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],3.2544,0.488039544022,2.44259588465928
+113859,"C[NH2+][C@H](C)c1ccc(Oc2cc(C)cc(C)c2)cc1
+",[C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][S][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring1][#C],3.34994,0.87499171576,3.1133380812073
+226139,"COCc1c(C(=O)Nc2cccc(Cl)c2C)nnn1-c1ccccc1
+",[C][O][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],3.62782,0.73795731686,2.12071992523406
+189893,"O=C(N[C@H]1CCc2c(O)cccc21)N[C@@H]1CCC[NH+](C2CCCCC2)C1
+",[O][=C][Branch2][Ring1][C][N][C@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C@@H1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N],2.0587,0.671239704549,4.43163745316473
+9939,"CC[C@H](C)N1C(=O)[C@@H](C)NC(=O)C1(C)C
+",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch2][Branch1][C][C][C],0.9104,0.750483701858,3.69255161724167
+170470,"CCOc1ccccc1NC(=O)C1C2CC3CC(C2)CC1C3
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1],4.0961,0.874814978883,3.28680418049817
+193571,"Cc1ccc(C(=O)N(C)[C@@H]2CCC[C@H](C)C2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P],3.64572,0.758083032122,2.6105787017576
+6874,"Cc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1C
+",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][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],3.71704,0.830424049023,2.01363764290104
+163880,"O=C1S[C@H](Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1
+",[O][=C][S][C@H1][Branch2][Ring1][=C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],5.3578,0.637040118456,2.96177461366746
+193206,"CC[C@@H]1CCCCN1c1ncnc(Oc2cccc3ccccc23)c1N
+",[C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=N][C][=N][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P][N],4.7732,0.702932919927,2.77528802597006
+7039,"COc1ccc(CC[NH+]2CCN([C@H](C)C(=O)Nc3cc(C)no3)CC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][NH1+1][C][C][N][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2],0.76182,0.762430699729,3.74434711467546
+54762,"C[C@@H]1CC[C@H](C(N)=O)CN1c1nnc(-c2ccccc2)s1
+",[C][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Ring1][=Branch2][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],2.2953,0.945582889917,3.05006228081324
+43718,"C[NH2+][C@@H](Cc1nccs1)Cc1ccccc1Cl
+",[C][NH2+1][C@@H1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.1435,0.88699019017,3.64192161508331
+22381,"COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],2.8894,0.833000968987,2.30826174900262
+239348,"C[C@@H]1c2cc3c(cc2OC(=O)[C@@H]1CC(=O)N1CC[C@H]2N=CN=C2C1)OC(C)(C)CC3
+",[C][C@@H1][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C@H1][N][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2],2.9028,0.551030428033,4.59516669041401
+196067,"Cc1nn(C)c(C)c1C(=O)NC[C@H](c1ccc(Cl)cc1)n1cccn1
+",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1],2.90624,0.756781082103,2.87113342797512
+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
+139382,"C[C@H]1CN(Cc2ccc(C[NH2+]Cc3c(F)cccc3Cl)cc2)C[C@@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][NH2+1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch2],3.3519,0.820373379181,3.64191713113371
+98518,"Cc1noc(CN2CCN(CN3C(=O)C[C@](C)(CC(C)C)C3=O)CC2)n1
+",[C][C][=N][O][C][Branch2][Ring2][Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=Branch2],1.26442,0.712022475899,3.30853256038302
+155238,"CCC[C@@H]1[C@@H](C)CCCN1C(=O)c1cccc(CN2CCCC2=O)c1
+",[C][C][C][C@@H1][C@@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N],3.8498,0.789545853022,3.05209236676356
+167507,"C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sccc1C#N
+",[C][C@@H1][Branch2][Ring1][Branch2][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N],4.19718,0.607642678723,2.86099127051962
+5836,"COc1cccc2c1OC[C@@H](Cc1ccc(C)c(C)n1)C2
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][#C],3.50084,0.844195347142,2.93730438365922
+229042,"C[C@H](c1ccc(F)cc1)N(C)C(=O)NC[C@H](c1ccc(F)cc1)[NH+](C)C
+",[C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][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],2.553,0.812610882069,3.67185718559771
+49149,"O=C1N=C2NC3=C(C(=O)CCC3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1
+",[O][=C][N][=C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2],1.5532,0.617507816165,3.74722730685211
+122792,"C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
+",[C][C@@H1][Branch2][Ring1][Branch2][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][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6343,0.676707272798,2.18780451628522
+77597,"CCc1cccc(-n2c(C)nc3c(cnn3-c3ccc(C)c(C)c3)c2=O)c1
+",[C][C][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][Branch1][C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=Branch2],4.05906,0.534562162517,2.26793851244531
+33989,"CN(C[C@H](O)C1CC1)C(=O)[C@H]1CCCN(C(=O)c2cccs2)C1
+",[C][N][Branch1][O][C][C@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N],1.8296,0.898315181388,3.19596247181644
+227069,"Cc1cc(F)c([C@H](O)c2cc(Br)ccc2Cl)cc1F
+",[C][C][=C][C][Branch1][C][F][=C][Branch1][P][C@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][F],4.77082,0.792827336279,2.72012667507736
+154290,"O=C(Nc1cnc(N2CCCCC2)nc1)c1ccccc1Cl
+",[O][=C][Branch2][Ring1][Ring2][N][C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.3726,0.924755041727,1.93729138603291
+32544,"CCCCCC[C@H]1[NH+]=C2CCCCN2C1=[NH2+]
+",[C][C][C][C][C][C][C@H1][NH1+1][=C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][=Branch2][=NH2+1],-0.5384,0.62858128161,4.54725756633458
+41440,"CCc1nc2ccccc2n1C1CC[NH+](CC(=O)NCC(C)C)CC1
+",[C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][NH1+1][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Ring1][=C],1.5907,0.844306404081,3.42584668579744
+227101,"Cc1nn(C(F)F)c(C)c1CC(=O)N[C@H](c1nc(C2CC2)no1)C(C)C
+",[C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Branch1][C][C][C],3.21144,0.79971290142,3.31378816477862
+72866,"Cc1ocnc1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
+",[C][C][O][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],-0.22158,0.790568826891,4.52125607691885
+205996,"COc1ccc(/C=C2\SC(/C=C(\[O-])c3ccncc3)=NC2=O)cc1OC(F)F
+",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=C][\S][C][Branch1][=C][/C][=C][Branch1][C][\O-1][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1][O][C][Branch1][C][F][F],3.1058,0.537516426862,3.1334673304465
+65946,"CC(C)NC(=O)CN1CC[NH+](Cc2ccc(-n3cccn3)cc2)CC1
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][C],0.0974,0.803839301619,3.32638585156126
+9668,"CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
+",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch2],4.8289,0.510535817554,1.80279874913939
+108898,"Cc1ccc2nc([C@H](C)Oc3c(C)cccc3C)[nH]c2c1
+",[C][C][=C][C][=C][N][=C][Branch2][Ring1][C][C@H1][Branch1][C][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2],4.62816,0.725711414025,2.6259698986527
+117714,"COCc1nc(C[NH+]2CCC(c3ccc(C(F)(F)F)cc3)CC2)cs1
+",[C][O][C][C][=N][C][Branch2][Ring1][#C][C][NH1+1][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][S][=C][S][Ring2][Ring1][=Branch1],3.2708,0.85873949098,3.51889869013114
+41829,"CC[C@@H](C)N(Cc1cccnc1)C(=O)c1cccc(-n2cnnc2)n1
+",[C][C][C@@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=N][Ring1][O],2.4982,0.690271140861,3.07408892248062
+24589,"Cc1nn(CC(C)C)c(Cl)c1CN1CCOC[C@H]1C#N
+",[C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][#N],2.2253,0.857013908295,3.39803341176534
+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
+1086,"C[C@@H](c1ccccc1)N(C)C(=O)Nc1cccc(C[NH+](C)C)c1
+",[C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=C][Ring1][#Branch2],2.556,0.872779733478,3.22346784389319
+87454,"COCCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(O)c(OC)c1)N2
+",[C][O][C][C][N][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][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring1],3.6035,0.502302937698,3.39058857957866
+215149,"CCn1c(Cn2cccn2)nnc1C1CCN(C(=O)CNC(N)=O)CC1
+",[C][C][N][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=N][N][=C][Ring1][O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=O][C][C][Ring1][=N],-0.0829,0.768008321035,2.67516420879838
+160384,"O=C(NC[C@H]1CN2CCCC[C@H]2CO1)NC[C@@H]1C[NH+]2CCN1CC2
+",[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][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1],-1.8784,0.596542424967,5.40058538519139
+184855,"CC[C@H]1c2cccn2CCN1C(=O)c1cc(C[NH+]2CCC(O)CC2)on1
+",[C][C][C@H1][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][O][N][=Ring1][=N],0.6228,0.85481691711,4.29385071422917
+36872,"c1ccc(-c2nn3c(c2-c2ccc4nccnc4c2)CCC3)nc1
+",[C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][C][=Branch2][Ring1][C][=C][Ring1][Branch1][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][Ring1][S][N][=C][Ring2][Ring1][Branch2],3.5015,0.555344540077,2.55838088091309
+218216,"CCC[C@@H](O)c1ccn(CC(=O)Nc2ccc(Cl)cc2)c1
+",[C][C][C][C@@H1][Branch1][C][O][C][C][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][S],3.6137,0.834432954872,2.70645360139064
+203012,"N#Cc1ccc(NC(=O)C2CCC2)cc1Cl
+",[N][#C][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=N][Cl],2.95028,0.847515672114,1.83786700681686
+37733,"C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)NCC(C)(C)c1ccncc1
+",[C][C@H1][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.7245,0.748190201778,2.86223201867121
+238887,"CC[C@H]([NH2+][C@@H](C)c1cnc2ccsc2c1)c1cccc([N+](=O)[O-])c1
+",[C][C][C@H1][Branch2][Ring1][Ring1][NH2+1][C@@H1][Branch1][C][C][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.9802,0.524866563585,3.9878923240996
+30014,"Cc1cc(NC(=O)C(=O)N[C@@H](C)c2nc(C)cs2)c2ncccc2c1
+",[C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],3.12404,0.698644832764,2.8831954059971
+151170,"COc1cccc(C(=O)N(Cc2ccccc2)Cc2ccco2)c1O
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][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][Ring2][Ring1][=Branch1][O],3.8364,0.719029750232,1.98140315925356
+242319,"C[NH2+][C@@H]1CCN(C2C(C)(C)C2(C)C)C1=O
+",[C][NH2+1][C@@H1][C][C][N][Branch1][S][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][N][=O],0.2151,0.713831093307,4.56097262697024
+237875,"O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)C1=NN(c2ccccc2)C(=O)CC1
+",[O][=C][Branch2][Ring1][=Branch1][N][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][=N],2.1866,0.80057610006,2.75804178897223
+84100,"O=C(C1=Cc2cc(F)ccc2OC1)N1CCCN(c2ncccn2)CC1
+",[O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][N][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N],2.1304,0.830005921036,2.48131268784423
+12701,"Cc1cc(NC(=O)c2noc3c2CCc2ccccc2-3)n(-c2ccccc2)n1
+",[C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][O],4.18662,0.563879782475,2.38488859531932
+18409,"C[C@H](CNS(=O)(=O)CCC(=O)[O-])c1ccccc1
+",[C][C@H1][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.1505,0.769960048544,3.02684942312791
+76312,"N#Cc1ccc(NC(=O)C2(c3cc(-c4ccccc4F)on3)CC2)cc1
+",[N][#C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],4.02268,0.745206804309,2.50480225453642
+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
+108060,"COc1ccc(CN2C(=O)O[C@@H]3CN(Cc4cc(C)cc(C)c4)C[C@@H]32)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][O][C@@H1][C][N][Branch1][S][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C@@H1][Ring1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][O][C],3.52584,0.730445272162,3.12843168696796
+129941,"O=C(Nc1ccccc1C(=O)[O-])c1ccncc1
+",[O][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=N][C][=C][Ring1][=Branch1],0.6974,0.871922910203,2.14925162508694
+174962,"O=C(c1cccc([N+](=O)[O-])c1)N1CCN=C1SCc1cccc(C(F)(F)F)c1
+",[O][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],4.3588,0.532119563923,2.4775341718816
+4427,"CS[C@H]1CC[C@@H](NC(=O)NCC2(Sc3ccccc3)CC2)C1
+",[C][S][C@H1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2],3.8946,0.800664814124,3.61743850108431
+32293,"CC(C)C[NH+]1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1
+",[C][C][Branch1][C][C][C][NH1+1][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][C][Ring1][P],-1.6423,0.564524762808,4.29773634652394
+187919,"O=S(=O)(Cc1ccccc1)[N-]/N=C1\CCCOc2cc(Br)ccc21
+",[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][/N][=C][\C][C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][N],4.2295,0.682867273086,3.10580939261878
+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
+138233,"CS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccncc3)=NN12
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@H1][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][Ring2][Ring1][=Branch1],3.1393,0.655770911751,3.69886902443501
+154865,"Cc1cc(C(=O)NC2CCS(=O)(=O)CC2)c2ccccc2n1
+",[C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1],1.85022,0.922669300678,2.12983129763341
+53210,"Cc1ccc(-n2nc(C)cc2NC(=O)[C@@H]2C[C@H]2c2ccccc2Cl)nn1
+",[C][C][=C][C][=C][Branch2][Ring1][=C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][Ring2][Ring1][=Branch2],3.67474,0.742411716663,3.16087929329588
+212790,"CN(C)c1cc(N2CCC[C@]3(CCC(=O)N(Cc4cccnc4)C3)C2)ncn1
+",[C][N][Branch1][C][C][C][=C][C][Branch2][Ring2][C][N][C][C][C][C@][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1][=N][C][=N][Ring2][Ring1][=Branch2],2.3468,0.812083793253,3.65322394291164
+85338,"CC(C)NS(=O)(=O)[C@H]1CCN(Cc2ccc(F)cc2C(F)(F)F)C1
+",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P],2.7466,0.809119487429,3.01908395183245
+156420,"CC/N=C1/S[C@H](CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1CC
+",[C][C][/N][=C][/S][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C],3.3738,0.844252554463,2.97771856048967
+59479,"C[NH+](C)CCNc1cc(-c2ncccc2C(F)(F)F)c2cc[nH]c2n1
+",[C][NH1+1][Branch1][C][C][C][C][N][C][=C][C][Branch1][P][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][Ring1],2.2001,0.663154182126,3.50484618123159
+139323,"CC(C)[C@H]1NC(=O)c2ccccc2N(CC(F)F)C1=O
+",[C][C][Branch1][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][S][=O],2.0527,0.926348823799,2.96207784066977
+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
+100070,"COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4c(OC)cccc4OC)s3)CC2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][O][N][C][C@@H1][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][S][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C],3.3367,0.573346418028,2.78869964002705
+208183,"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)[C@@H](C)NC(=O)C1CCC1
+",[C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2],1.5293,0.598753024988,3.06302503569167
+134673,"CC(C)CCOC(=O)C1=CC=CN2CCS(=O)(=O)N=C12
+",[C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][N][Ring1][Branch2],1.0733,0.735473832183,3.08558488630053
+154820,"COc1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1Cl
+",[C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][=Branch1][Cl],3.00562,0.770450481931,1.92505145595686
+170580,"C[C@H](C1CC1)[NH+](CCn1c(=O)oc2cccnc21)C1CC1
+",[C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1+1][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][Ring1][Ring1],0.8353,0.870225351433,4.43161125082628
+167266,"Cc1cc(N2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)n2ncnc2n1
+",[C][C][C][=C][Branch2][Ring1][O][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][S][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][=Branch2],1.46122,0.780944629036,3.55243072023289
+103796,"C[C@H](O)[C@H](C)[NH2+][C@@H](C)C12CC3CC(CC(C3)C1)C2
+",[C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][NH2+1][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],1.924,0.792541441413,5.54902711229589
+141336,"CC/[NH+]=C(/NC[C@@H]1CCC[C@H]1O)N1CCC(C(=O)OC)CC1
+",[C][C][/NH1+1][=C][Branch1][O][/N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][N][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2],-0.9215,0.372912852805,3.96865899027254
+20848,"COC1CC[NH+]([C@@H](C)C(=O)NCC2([NH+]3CCCCC3)CCCCC2)CC1
+",[C][O][C][C][C][NH1+1][Branch2][Ring1][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Branch2],-0.0435,0.635102961208,5.21599348345994
+192512,"O=C(NCCc1nccs1)c1cc2cc(C(F)(F)F)ccc2s1
+",[O][=C][Branch1][O][N][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][S][Ring1][=N],4.3491,0.723453331851,2.43308012800342
+198429,"COc1ccc2[nH]cc(C3=CC[NH+](Cc4nc(CC(F)(F)F)no4)CC3)c2c1
+",[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#C][C][=C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring1][#Branch2][C][C][Ring1][P][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],2.5365,0.697992885249,4.15385100019741
+216949,"CC(C)n1nccc1NC(=O)[C@@H](C)SC1=NCCS1
+",[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][C][S][Ring1][Branch1],2.627,0.925098019812,3.30445157903023
+210962,"COc1cc(CCNC(=O)CCc2c(C)nc3ncnn3c2C)ccc1C
+",[C][O][C][=C][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][Branch2][C],2.34966,0.693876847074,2.35073851244531
+214906,"Cc1ccc(CN(C)C(=O)CN(CC#N)c2ccccc2)o1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][Ring2][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1],2.5766,0.767068609846,2.4130007765416
+197093,"O=C(NC1CCCCC1)[C@H]1C[C@H](O)CN1C(=O)Nc1ccccc1
+",[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1026,0.796399116343,2.76025688243129
+219928,"O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)[C@@H]1CCC[NH+]1C1CCOCC1
+",[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][C][NH1+1][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1],-0.8833,0.632128233724,5.35378500683448
+140098,"CCc1c(C)[nH]c2ccc(C(=O)NCc3nccn3C)cc12
+",[C][C][C][=C][Branch1][C][C][NH1][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring2][Ring1][S],2.70222,0.773801775774,2.30007869217435
+37649,"O=C1CC[C@@H](C(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)CN1
+",[O][=C][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][N][Ring2][Ring1][=Branch1],0.0319,0.736668570496,4.4787338409324
+113414,"CC1CCC(Oc2cc(CNC(=O)N[C@H](C)CO)ccn2)CC1
+",[C][C][C][C][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][O][=C][C][=N][Ring1][#C][C][C][Ring2][Ring1][=Branch1],2.2191,0.752004353202,2.86448686756183
+104217,"C[C@H](NC(=O)C(=O)Nc1cccc(OC(F)(F)F)c1)c1cc2ccccc2o1
+",[C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],4.1473,0.628873133952,2.70533428422108
+63502,"CN(Cc1ccsc1)C(=O)NC1CCN(c2ncccn2)CC1
+",[C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],2.3485,0.935024775186,2.40080590385788
+144764,"C#CCOc1ccc(F)cc1NCC(=O)N1CCCCCC1
+",[C][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1],2.6522,0.847331069609,2.23205082971423
+27125,"CC[C@@](C)(O)c1cc(Br)ccc1F
+",[C][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F],3.2057,0.837445378668,2.80707042273814
+905,"CCc1ccsc1-c1cnc(C[NH3+])o1
+",[C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][N][=C][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1],1.7074,0.842823681984,3.58734135492291
+92397,"O=C(c1cc(-c2cccnc2)[nH]n1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
+",[O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][N][=Ring1][O][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1],4.2973,0.463582394627,2.43547340011532
+70590,"Cc1ccc(C)n1N1C[C@@H](C)N(N=O)C[C@@H]1C
+",[C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][C@@H1][Branch1][C][C][N][Branch1][Ring1][N][=O][C][C@@H1][Ring1][=Branch2][C],1.81694,0.74045022422,4.39100437265641
+163142,"CCc1ccc(N2C(=O)C[NH+](Cc3ccc(C)cc3)[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][C][=C][C][=C][Branch1][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],1.15472,0.849943035515,4.18224231357051
+138522,"CC(=O)Nc1ccccc1CN1CCO[C@@H](c2ccccc2C)C1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],3.52692,0.913624553686,2.51625761403981
+235876,"COc1ccc([C@@H](O)[C@H](C)N[C@@H](C)c2cnc(C)s2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],3.23282,0.846579199641,3.34446063760245
+47494,"Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)N1CCS[C@@H](C)[C@@H]1C
+",[C][C][O][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][S][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C],1.80432,0.840422121579,3.77647745523361
+44873,"CCc1nnc(CSc2nc3ccccc3[nH]2)o1
+",[C][C][C][=N][N][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][Ring1][S],2.8006,0.725870404121,2.33373095574518
+202334,"CC[C@H]1CCCCN1C(=O)C[NH+]1CCC(C)(C)C1
+",[C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1],1.0923,0.810643154336,4.47049377868068
+48301,"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)C2(c3ccc(F)cc3)CCC2)C1
+",[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring2][Ring1][Ring1],3.6852,0.747652048778,3.03472584315658
+226576,"CCOC(=O)[C@]1(C(F)(F)F)N=C(N(C)C)Oc2c1c(C)nn2-c1ccccc1
+",[C][C][O][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][O][C][=C][Ring1][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.81142,0.741816447285,3.65791000829457
+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
+113759,"CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3ncccn3)CC2)c1=S
+",[C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][=Branch2][=S],3.32409,0.5849402055,2.44806224551736
+44271,"C[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)C2C[C@H](C)O[C@H](C)C2)C1
+",[C][C@H1][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][=Branch1],3.9388,0.798210353361,3.7476780427358
+15743,"CC(=O)c1cccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@H]32)c1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][O][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][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],2.5331,0.645806633104,3.42924694440305
+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
+37898,"CCC[NH2+][C@H](c1ccco1)[C@@H]1CSCCO1
+",[C][C][C][NH2+1][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C@@H1][C][S][C][C][O][Ring1][=Branch1],1.4261,0.857375821748,4.79768396060665
+138835,"C[C@@H]([NH3+])c1ccc(N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cc1
+",[C][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][P][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][=Branch1][C][C][=C][Ring1][S],0.2453,0.805188380199,5.76460350734521
+196629,"C[C@H](Sc1ncc2ccccn12)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
+",[C][C@H1][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][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],4.4853,0.265380385529,2.9588823575935
+31981,"Cc1c(C(=O)N[C@H]2C=CCCC2)cnn1C(C)C
+",[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][=C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][=C][C][Branch1][C][C][C],2.61092,0.83210038971,3.27936280460358
+248122,"CC1(C)CCCC[C@@H]1Nc1cccc(-n2cnnc2)c1
+",[C][C][Branch1][C][C][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O],3.648,0.901003467062,3.10424194323387
+2741,"CCn1c2ccccc2c2cc(C[NH2+]CCNC(=O)c3nonc3N)ccc21
+",[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][C][C][NH2+1][C][C][N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch2],1.273,0.42321289102,3.17372036517548
+26805,"Cc1ccc[nH+]c1N1CCN(C(=O)CCn2nc(C)c(C)c2C)CC1
+",[C][C][=C][C][=C][NH1+1][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C],1.66978,0.856203529317,3.2389307966162
+4267,"Cc1ccc(C[C@H](Br)c2ccc(Cl)cc2Cl)nc1
+",[C][C][=C][C][=C][Branch2][Ring1][C][C][C@H1][Branch1][C][Br][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=C][Ring1][P],5.37552,0.659146772015,2.72335111229589
+84132,"CCC[C@@H](C)NC(=O)NCc1nnc2ccccn12
+",[C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],1.7171,0.867177035684,2.69164688623875
+122920,"c1ccc(-n2nccc2-c2cccc3ccccc23)cc1
+",[C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],4.6925,0.49342912036,1.82779966438821
+5843,"COc1cccc(C(=O)N[C@@H](C)c2ccc(C)o2)n1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring1][P],2.48262,0.916008349044,2.64268902460353
+202688,"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H](n2cc(I)cn2)C1
+",[C][NH2+1][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@H1][Branch1][O][N][C][=C][Branch1][C][I][C][=N][Ring1][=Branch1][C][Ring1][#C],-0.7153,0.765164108299,5.07651336006124
+240369,"CCc1cc(C(=O)N2CCC[C@@H](C)C2)c2c(C3CC3)nn(-c3ccccc3F)c2n1
+",[C][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C][=N][Ring2][Ring1][N],4.8715,0.594073264601,3.02308660591999
+199160,"O=C(NCC1([NH+]2CCSCC2)CCCCC1)N[C@H]1CC(=O)N(C2CC2)C1
+",[O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][=Branch2][NH1+1][C][C][S][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2],0.3835,0.659401193708,4.36135532961379
+108998,"Cc1n[nH]c(-c2cccc(CN[C@@H](C)c3sc(C(C)(C)C)nc3C)c2)n1
+",[C][C][=N][NH1][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C@@H1][Branch1][C][C][C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2],4.69334,0.654031004841,3.30152102192148
+198390,"Cc1cnn(C[C@H]2CCCN2C(=O)c2cccc(-n3ccc(C)n3)c2)c1
+",[C][C][C][=N][N][Branch2][Ring1][P][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N][C][=Ring2][Ring1][=Branch2],2.99044,0.720125945459,2.93410486807533
+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
+35716,"CCC[NH2+][C@@H]1CCCCCC[C@H]1S[C@@H](C)CCO
+",[C][C][C][NH2+1][C@@H1][C][C][C][C][C][C][C@H1][Ring1][Branch2][S][C@@H1][Branch1][C][C][C][C][O],2.5553,0.746943335568,4.63896274430122
+83665,"COc1ccc(OC)c(NC(=O)/C=C/c2cc3cc(Cl)cc(OC)c3o2)c1
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][Ring1][N][=C][Ring2][Ring1][=Branch2],4.7639,0.589874217935,2.36743770272871
+238626,"COc1ccccc1CC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N],2.3633,0.918491978092,2.45062958120308
+171267,"O=C(Cl)c1cc(Cl)ccc1OCc1cccc(F)c1
+",[O][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.4371,0.746690631183,1.86072383467111
+158654,"C[C@H]1OCC[C@H]1C(=O)N1CCC(Nc2ccc(F)cc2)CC1
+",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C],2.6536,0.929855629535,3.04459674284255
+167309,"NNC(=S)C12CC3CC(CC(C3)C1)C2
+",[N][N][C][=Branch1][C][=S][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],1.9935,0.396827266647,4.14993828400355
+219750,"C[C@H]1C[NH+]2CCC[C@@H]2CN1C(=O)c1nonc1N
+",[C][C@H1][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N],-1.4566,0.674911530487,5.16238265380348
+113195,"COCCN1C[C@H](C(=O)Nc2ccc(-c3cc[nH]n3)cc2)CC1=O
+",[C][O][C][C][N][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][=O],1.5101,0.84935159684,2.95038671102978
+77529,"c1ccc(-c2csc(C[C@]3(C4CC4)CCC[NH2+]3)n2)cc1
+",[C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][S][C][Branch1][S][C][C@][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][NH2+1][Ring1][Branch2][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2],2.8586,0.912609279626,3.85224989629776
+167237,"Cc1ccncc1NC(=O)N1CCC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C1
+",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S],3.54712,0.840788958078,3.10327560379923
+248399,"CCN1CCOC(=O)[C@@H]1CC(=O)Nc1ccc2c(c1)OCCO2
+",[C][C][N][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],1.0337,0.846779336055,2.82078550123585
+77769,"Cc1cc(C)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c(C)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][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][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][S],5.7792,0.277397422807,2.29959556044829
+3562,"Cc1ccc(=O)n(CC(=O)NCc2cccs2)n1
+",[C][C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][N][=Ring1][P],0.92962,0.90542263956,2.10855207757562
+72924,"CCOc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCC[C@H](C)C1
+",[C][C][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],3.0509,0.910445787035,2.47216874204224
+35202,"CC[C@@](C)(C[NH3+])[C@H](O)c1ccc(C)cc1
+",[C][C][C@@][Branch1][C][C][Branch1][Ring1][C][NH3+1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.68662,0.783132435366,3.72788754841576
+202308,"Cc1cc(NC(=O)[C@H]2COc3ccccc3C2)n(C)n1
+",[C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring1],1.91832,0.912921312477,2.68746906873995
+72595,"C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1c(F)cccc1F
+",[C][NH1+1][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],1.55228,0.82404312493,3.01817179715597
+164963,"C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1ccc(Br)s1
+",[C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],2.9912,0.843790330287,2.69112160411655
+66892,"COc1cccc(C(=O)N[C@@H](C)c2ccc(OC(F)F)cc2)n1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=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][=N][Ring2][Ring1][Branch1],3.1826,0.874292083699,2.52985342081627
+237543,"c1cc2c(cc1N[C@H]1CCO[C@@]3(CCOC3)C1)OCO2
+",[C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][N][C@H1][C][C][O][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][O][C][O][Ring2][Ring1][C],2.1653,0.900421039144,3.8444267574611
+176564,"CC(C)n1nccc1NC(=O)c1cccc(-n2cccc2)c1
+",[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O],3.507,0.782126996492,2.25686621432961
+72758,"CC[C@@H](C)NC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(C)c1=O
+",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O],3.6426,0.73467751551,2.54267316231204
+61001,"O=C(C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1ccc2c(c1)OCO2
+",[O][=C][Branch2][Ring1][P][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],0.7211,0.634664867548,3.36761754375252
+169968,"COc1ccc2c(c1)[C@H]([NH3+])[C@H](N1CC[NH+](C)CC1)C2
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][C][NH3+1][C@H1][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][=C],-1.2668,0.737873209184,4.84749632185431
+194432,"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)NC[C@@H]1CCC[C@@H]1O
+",[C][C][Branch1][C][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O],1.2601,0.738156016387,4.13633153768088
+93161,"O=C(Cc1ccc2ccccc2c1)N[C@@H]1CCc2ccccc2C1
+",[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],4.056,0.747449596683,2.33972265714123
+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
+191563,"CCCC(=O)N1CCC(C(=O)N2c3ccccc3OC[C@@H]2C)CC1
+",[C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1],2.8392,0.850117552155,2.7089127979863
+175018,"CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1
+",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][=C][Ring2][Ring1][#Branch1],2.81764,0.571149435802,2.94190976459248
+104257,"CCNC(=O)COc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1
+",[C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][C],2.9351,0.64075119775,1.90474354386895
+220,"O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1
+",[O][=C][Branch1][#Branch2][C][C@@H1][C][NH2+1][C][C][O][Ring1][=Branch1][N][C@H1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],-2.2344,0.637859288694,4.83794793452932
+78794,"CCOc1cccc2c1[C@@H](C)[C@H](C)[C@@H]2O
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][O],2.8719,0.799664328502,3.38845333193719
+132769,"Cc1cc(Br)c(S(=O)(=O)NCC[NH+]2CCOCC2)cc1C
+",[C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C],0.25934,0.791570763089,3.71318420398654
+62,"O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1
+",[O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][Ring1][=N][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],2.6592,0.38261650346,2.11880634876868
+234144,"Cc1nnc2sc(SCc3ccccc3Cl)nn2c1=O
+",[C][C][=N][N][=C][S][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Ring1][=C][C][Ring2][Ring1][C][=O],2.80012,0.688913107345,2.44223887231452
+197916,"COc1ccc(OCCOC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][O][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][C][=C][Ring2][Ring1][#Branch1],2.3989,0.593138569533,2.51938123017292
+89457,"COc1ccc2c(c1)=C1CCN[C@H]([C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N(C)[C@H]3O)[C@H]1[NH+]=2
+",[C][O][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=C][C][C][N][C@H1][Branch2][Ring1][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][N][Branch1][C][C][C@H1][Ring1][S][O][C@H1][Ring2][Ring1][#Branch1][NH1+1][=Ring2][Ring1][O],-1.0232,0.578303978,4.67562790224581
+173299,"Cc1cc(CN(C)C(=O)[C@H]2Cc3ccccc3C(=O)O2)no1
+",[C][C][=C][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][=N][O][Ring2][Ring1][Branch1],1.72312,0.813320224595,2.90206389708874
+234963,"CCc1nc(CC(=O)N2CCOC[C@H]2c2ncon2)cs1
+",[C][C][C][=N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][N][=C][O][N][=Ring1][Branch1][=C][S][Ring2][Ring1][Ring1],1.2311,0.854888069305,3.48628641392404
+93779,"CC[C@@H](C)C[C@H](C)Nc1c(F)c(F)nc(F)c1F
+",[C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F],3.8746,0.623835793353,3.54698495380343
+52993,"[NH3+][C@@H]1C=C[C@@H](C(=O)N2CCC[C@H](CO)C2)C1
+",[NH3+1][C@@H1][C][=C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][Ring1][#C],-0.5961,0.64212094513,4.37804692487936
+245231,"CC(C)[NH2+][C@]1(CO)CC[C@@H](Sc2nncs2)C1
+",[C][C][Branch1][C][C][NH2+1][C@][Branch1][Ring1][C][O][C][C][C@@H1][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][C][Ring1][=N],0.8856,0.849571711189,5.04336428068317
+157154,"CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Cc1cccc2ccccc12
+",[C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.5341,0.821176054003,2.71532012587479
+10243,"CNC(=O)CC1CCN(C(=O)CCc2ccccc2)CC1
+",[C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S],1.9939,0.905264911936,1.87910054350909
+139347,"CC(C)C[C@]1(C)C[NH+]=C(N)N1C[C@H]1CCCO1
+",[C][C][Branch1][C][C][C][C@][Branch1][C][C][C][NH1+1][=C][Branch1][C][N][N][Ring1][#Branch1][C][C@H1][C][C][C][O][Ring1][Branch1],-0.3189,0.733169855358,4.56075002127236
+4991,"CC(C)(C)Oc1ccc(C(=O)NC[C@H](O)Cc2ccccc2)cc1
+",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],3.1973,0.843724916448,2.31146515160283
+199118,"Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2)c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=C],3.52614,0.373148697021,2.17433977787296
+178297,"Cc1cccnc1N1N=C(C(C)C)N[C@H]1c1cc(=O)[nH]c2ccc(F)cc12
+",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][C@H1][Ring1][Branch2][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][#Branch1],3.44852,0.72984535197,3.56184482223106
+48770,"CCc1ccc(CC)c(NC(=O)c2cc(OC)c(S(N)(=O)=O)s2)c1
+",[C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][O][=C][Ring2][Ring1][=Branch1],2.7812,0.814008309785,2.5223156442267
+48736,"CC[C@@H](NS(=O)(=O)c1cccc(F)c1)c1nc(-c2ccccc2)c[nH]1
+",[C][C][C@@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O],3.6454,0.686855342229,2.90142126267563
+52855,"CCn1cc(S(=O)(=O)N(C)Cc2nn(CC)cc2Br)cn1
+",[C][C][N][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][Br][C][=N][Ring2][Ring1][Ring1],1.7026,0.775569062071,2.7893173046427
+131934,"COc1ccc2c(c1)[C@@H]([NH2+]C1CCC([NH3+])CC1)CCC2
+",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][=N][NH2+1][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][C][C][C][Ring1][#C],1.1891,0.866432139855,4.45216740742485
+248504,"Cc1cc(CC[NH3+])nc(-c2c(F)ccc([N+](=O)[O-])c2F)n1
+",[C][C][=C][C][Branch1][Ring2][C][C][NH3+1][=N][C][Branch2][Ring1][Ring2][C][=C][Branch1][C][F][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][F][=N][Ring2][Ring1][Ring2],1.42282,0.688158545617,3.23019098885322
+77367,"COC(=O)c1cc(Br)cc([N+](=O)[O-])c1F
+",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][F],2.283,0.473349956147,2.32792720164415
+208989,"CCN(CC)C(=O)c1cccc(NC(=O)CNc2cccc(C)c2C)c1
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],3.83604,0.770131098535,1.95058525869443
+108447,"Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(Cl)c2C)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch2],4.57676,0.623203994448,2.01226721338358
+163488,"Cc1cc2c(NCc3ccc4c(c3)OCCO4)ncnc2s1
+",[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][N][=C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1],3.38302,0.787449918976,2.35180359387315
+241930,"CS(=O)(=O)Nc1ccccc1NC(=O)CCC1CCCC1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1],2.967,0.839729467625,1.94127126058863
+124921,"CC(C)c1nn(-c2ccccc2)cc1CNC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
+",[C][C][Branch1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2],1.8605,0.731505145829,3.88234931857537
+100304,"COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)[C@@H]1C[C@@H]1c1c(F)cccc1F
+",[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],3.3064,0.657110324261,3.49899322020234
+162309,"CCC1=C(C)[C@H](C(=O)N2CCn3nc(C(=O)NCCO)cc3C2)N=N1
+",[C][C][C][=C][Branch1][C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][O][C][Ring1][#C][N][=N][Ring2][Ring1][#Branch1],0.4658,0.823241165568,3.78951914226084
+173539,"CC(=O)N1c2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCC(C)CC3)cc2C[C@@H]1C
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][O][C][C@@H1][Ring2][Ring1][=C][C],3.1322,0.674881958053,3.10879821434255
+11374,"Cc1cc(CSc2ccccc2C(=O)NCC(C)(C)[NH+]2C[C@@H](C)C[C@H](C)C2)on1
+",[C][C][C][=C][Branch2][Ring2][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][NH1+1][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][O][N][=Ring2][Ring1][N],3.34452,0.667302074033,4.18930973574845
+49719,"CC1(C)C(C(=O)N(C[C@H]2CCCO2)c2ccncc2)C1(C)C
+",[C][C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][Branch1][C][C][C],3.2758,0.842592392374,3.1194718127215
+92551,"Cc1nc(-n2cccc2)sc1C(=O)N1CCc2nc(NC(=O)NC3CCCC3)sc2C1
+",[C][C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][C][=Ring1][=C][C][Ring2][Ring1][C],3.96132,0.600181298261,2.77087139591009
+125083,"Cc1ccc(C(=O)NC2CC[NH+](CN3CCOC3=S)CC2)s1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=S][C][C][Ring1][=N][S][Ring2][Ring1][Branch1],0.40822,0.79640268334,3.91422225828566
+61804,"[NH3+][C@H](c1ncc[nH]1)[C@@H]1CCCc2cccnc21
+",[NH3+1][C@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C@@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2],1.2078,0.822135789998,4.06847724222163
+122093,"O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccc(Cl)cc1
+",[O][=C][Branch1][S][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.7611,0.676798884561,2.01598914703979
+3118,"COC(=O)[C@H](C)NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2
+",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][O][C][C][C][C][C][Ring1][#Branch1],2.5678,0.865710630301,2.68807543385657
+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
+201428,"COc1cccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)N(C)Cc2ccccc2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C@H1][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#C],4.863,0.502325581702,2.90322072050914
+211585,"CC(C)(C)CC(=O)NNC(=O)N[C@@H]1C=C[C@H](CO)C1
+",[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C@@H1][C][=C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1],0.69,0.456537590436,3.73574081657527
+77607,"CCOc1ncccc1C(=O)Nc1cc(C(=O)N(C)C(C)C)ccc1Cl
+",[C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][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][=C][Ring1][=N][Cl],3.8664,0.804864135392,2.14791226302813
+209325,"Cc1ccc(-c2n[nH]c(SCc3noc(Cc4ccccc4)n3)n2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][S][C][=N][NH1][C][Branch2][Ring1][Branch1][S][C][C][=N][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],4.04622,0.501768707257,2.39944247647665
+49595,"Cc1nc(C(C)C)sc1[C@@H](C)N(C)C(=O)CC(F)(F)F
+",[C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F],4.04672,0.810008149741,3.30876185273614
+186708,"CCOc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CC[NH+](C)C)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C@H1][/C][=Branch2][Ring1][C][=C][Branch1][C][\O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][=N],2.3977,0.338401583986,3.48657096716145
+106877,"CC(C)CC(C)(C)CNC(=O)N1CCCC[C@@H]1C1OCCO1
+",[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1],2.9957,0.840105354635,3.24104282154874
+135031,"Cc1ccc(NC(=O)CCc2ccccc2)c(Cl)c1
+",[C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C],4.21972,0.852401479722,1.49160791788349
+169443,"Cn1c(=O)c2ccc(C(=O)N3CCC[C@@H]3CC(=O)c3cccs3)nc2n(C)c1=O
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring2][Ring1][Branch1][N][Branch1][C][C][C][Ring2][Ring1][O][=O],1.5713,0.612038855446,3.04624149671409
+130496,"CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccc(OC)cc23)[C@H]1c1ccc(OC)cc1
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2][C@H1][Ring2][Ring1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],2.803,0.604198630955,2.90963436072865
+7293,"CCc1nn(C)cc1CNC(=O)N1CCC[C@@H]1c1ccc(C(C)C)cc1
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],4.1526,0.842816699859,2.88281833488249
+77449,"CCc1cc(CNC(=O)Cc2cn3ccsc3n2)on1
+",[C][C][C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][O][N][=Ring2][Ring1][C],1.8051,0.782934618257,2.67367574234104
+212721,"Cc1cccc(O[C@@H](C)C(=O)N[C@@H](C)c2nc3ccccc3n2C(C)C)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][P][O][C@@H1][Branch1][C][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][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2],4.57032,0.66535837957,2.88196339144986
+32488,"C[C@@H]1CCN(C(=O)CCCOc2ccccc2Br)C[C@H]1O
+",[C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C@H1][Ring2][Ring1][Ring1][O],2.8374,0.820019152646,2.87925323257334
+38186,"C[C@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)[C@H]1CCCO1
+",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][C@H1][C][C][C][O][Ring1][Branch1],2.7437,0.877953643544,3.02074236496237
+114330,"COC(=O)CCCN(C)C(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2C)C1
+",[C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][Ring1][=C],2.41292,0.725089400276,2.69920317587428
+20503,"COc1cccc(C(=O)N[C@H]2CCO[C@@]3(CCSC3)C2)c1F
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][O][C@@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][F],2.6188,0.925117513117,3.95772838519048
+235525,"O=C(c1csc(S(=O)(=O)NCc2ccccc2Cl)c1)N1CCOCC1
+",[O][=C][Branch2][Ring1][=N][C][=C][S][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P][N][C][C][O][C][C][Ring1][=Branch1],2.3524,0.836227015724,2.26758276380395
+53473,"N#C[C@@H]1COCCN1Cc1nc2c(F)cccc2[nH]1
+",[N][#C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],1.42638,0.895790152045,3.270426140318
+110388,"C/[NH+]=C(/NCC[S@](=O)C(C)(C)C)N1CCN(c2ccccc2F)CC1
+",[C][/NH1+1][=C][Branch1][S][/N][C][C][S@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N],0.1509,0.601269010595,3.69884059472142
+57189,"CCc1ccc(CN(C)C(=O)C(=O)Nc2cc(Cl)ccc2F)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][=Branch1],3.6386,0.835093785696,2.02340063615785
+185425,"O=C([O-])COc1ccccc1/C=N/N1[C@H]([C@@H]2C=C(c3ccccc3)N=N2)N=N[C@@H]1S
+",[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/N][C@H1][Branch2][Ring1][C][C@@H1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][N][=N][C@@H1][Ring1][S][S],2.332,0.546385834448,4.67335497563792
+87596,"O=C(Cn1cccn1)NCc1ccc(C(=O)N2CCCC2)cc1
+",[O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N],1.4355,0.917383214059,1.94335584645259
+233250,"Cc1ccc2ncc(C(=O)Oc3ccc(C#N)cc3F)n2c1
+",[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][N][Ring1][P][C][=Ring2][Ring1][Branch1],2.8727,0.534151383288,2.4843531338617
+43484,"COc1ccc(C(=O)Nc2c(-c3nc4ccccc4[nH]3)c(C)c(C)n2C[C@H]2CCCO2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][S][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#C],5.08814,0.416733111454,2.89670605963732
+207908,"CC(C)[C@H](CO)NC(=O)c1ccc(NC(=O)C2CC2)s1
+",[C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][O],1.8433,0.754291487205,2.82694963554156
+44355,"O=C(Nc1cnc2ccccc2c1)c1ccc(C[NH+]2CCCCC2)cc1
+",[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N],3.0559,0.753824111116,3.01622389505807
+217472,"CCSC[C@H](CS)C(C)(C)C
+",[C][C][S][C][C@H1][Branch1][Ring1][C][S][C][Branch1][C][C][Branch1][C][C][C],3.3316,0.654600590126,3.75725615446933
+158026,"CCN(CC)C(=O)c1ccc(C)c(N)c1
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2],2.05922,0.772810765249,1.84474658034238
+75791,"Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=Nc4nnnn4[C@@H](c4cccnc4)[C@H]32)cc1
+",[Cl][C][=C][C][=C][Branch2][Ring2][Branch2][C@H1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=N][N][=N][N][Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Ring1][#C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],4.8486,0.418364206391,3.66435735178093
+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
+89340,"Cc1ccc(C(=O)NCc2cccnc2-n2ccnc2)s1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][S][Ring2][Ring1][Ring2],2.56722,0.803269104228,2.35973769357214
+239223,"CCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3c[nH]c4ccccc34)sc2c1
+",[C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][N][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],2.9676,0.48856151015,3.02269494932475
+14585,"COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1Cl
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][Cl],3.02108,0.927827130977,1.88968155146665
+129044,"O=C(COc1ccc(Cl)cc1)N(C[C@H]1CCCO1)c1nc2c(F)cc(F)cc2s1
+",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][S][Ring1][O],4.8189,0.529168286317,2.85825918799202
+154714,"O/N=C/c1ccc2ccccc2n1
+",[O][/N][=C][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],2.0429,0.408068753403,2.20778428442178
+155042,"COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCCCC1
+",[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][C][Ring1][=Branch1],3.2073,0.757517788934,2.29242575687612
+206040,"O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCSc3ncccc32)cc1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2],2.4319,0.620143474341,2.59789409250046
+202646,"Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])[NH+]1CCN(C(=O)c2ccco2)CC1
+",[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N],-0.09878,0.694197235534,4.06095650528485
+196267,"CCOC(=O)CNC(=O)C1CC[NH+]([C@H]2CC[C@@H](CC)C2)CC1
+",[C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][N][C@H1][C][C][C@@H1][Branch1][Ring1][C][C][C][Ring1][#Branch1][C][C][Ring1][=N],0.5393,0.717813102302,4.28158206719562
+233815,"Cc1cc(N)ccc1NC(=O)Cc1cccs1
+",[C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1],2.81992,0.812687934154,1.88001081260979
+196011,"Cc1c(C[NH2+]C[C@@]2(O)CCC[C@H](C)C2)cnn1C
+",[C][C][=C][Branch2][Ring1][C][C][NH2+1][C][C@@][Branch1][C][O][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=N][N][Ring1][S][C],0.73312,0.844135106765,4.39111931714222
+49417,"C[C@@](O)(Cc1ccccc1)C[C@H]1CCCN(S(C)(=O)=O)C1
+",[C][C@@][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],2.0418,0.909381342385,3.10942106065409
+51269,"C[C@@H](NC(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F)c1ccc(Cl)c(Cl)c1
+",[C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][O][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],3.9273,0.61714645102,3.3637489742745
+145383,"O=C(c1cccc(-n2cccn2)c1)N1CCC2(CC1)c1ccccc1C[C@H]2O
+",[O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][O][O],2.9633,0.744166570711,3.37381162271151
+196730,"COC(=O)CS(=O)(=O)c1ccccc1F
+",[C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],0.7724,0.734152635495,1.97732004188084
+79411,"CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@H]([NH+](C)CCc1cnn(C)c1)C3
+",[C][C][Branch1][C][C][C][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C@H1][Branch1][P][NH1+1][Branch1][C][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][Ring1],1.8523,0.646217489963,4.27131517664901
+125463,"CCS[C@H]1CCCC[C@H]1NC(=O)N1CCC[C@H](CCO)C1
+",[C][C][S][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Ring2][C][C][O][C][Ring1][=Branch2],2.8547,0.814219448854,3.55728899304012
+242714,"C[C@H]1CN(Cc2ccccc2CNC(=O)[C@H]2COc3ccccc3C2)C[C@@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][N],3.1633,0.834539134168,3.20769139303027
+132343,"Cc1cn2c(CN(C)C(=O)Cc3ccc(OCC#N)cc3)c(C)nc2s1
+",[C][C][=C][N][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][O][C][C][#N][C][=C][Ring1][#Branch2][=C][Branch1][C][C][N][=C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][=Branch2],3.11612,0.661516641406,2.68358944731403
+207730,"Cc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccnc4)nc3C)nn2)cc1F
+",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N][F],5.14884,0.39268786241,2.51161969323075
+141241,"Cc1cc(N(C)C[C@H](O)CN2CC[NH+](C)CC2)ncc1[N+](=O)[O-]
+",[C][C][=C][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],-1.07438,0.538184353035,4.25521647026682
+47543,"Cc1cccc(-c2[nH]ncc2C[NH+]2CCC(CC(=O)N3CCN(C)CC3)CC2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][NH1][N][=C][C][=Ring1][Branch1][C][NH1+1][C][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S][=C][Ring2][Ring1][N],1.34412,0.810921590283,3.42553525119155
+225057,"Cc1ccc2c(c1)OCCC[C@@H]2[NH2+]CCCCC(F)(F)F
+",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C@@H1][Ring1][Branch2][NH2+1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F],3.50472,0.808954095946,3.85957302772702
+206430,"C[NH2+]Cc1cncc(N(C)[C@H](C)c2cccc(Cl)c2)n1
+",[C][NH2+1][C][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][P],2.0206,0.9211401621,3.73064194323387
+140864,"CC(C)c1cccc2sc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nc12
+",[C][C][Branch1][C][C][C][=C][C][=C][C][S][C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=N][C][Ring2][Ring1][=N][=Ring2][Ring1][=Branch2],4.1985,0.400711876954,2.51646407601737
+245714,"Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1ccc(Br)cc1)C(C)C
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][C],4.15062,0.776203432566,2.15832468609819
+27464,"Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)Nc1cnn(C[C@H]2CCCO2)c1
+",[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][=N][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Ring1][O],3.14786,0.644726514984,3.09300179115225
+231117,"Cc1coc(-c2cccc(NC(=O)NNc3ccc(F)c(F)c3F)c2)n1
+",[C][C][=C][O][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2],4.21592,0.460599053298,2.51684382033826
+25589,"C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)NC2=NCCS2)o1
+",[C][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][#C][/C][=C][/C][=Branch1][C][=O][N][C][=N][C][C][S][Ring1][Branch1][O][Ring1][#C],2.6352,0.860573851809,3.58635016800815
+175262,"C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
+",[C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],4.3994,0.870017321682,2.00965155861849
+102845,"C[C@@H]1CCC[C@H](N(C)C(=O)c2cccc(NC(=O)C(C)(C)C)c2)C1
+",[C][C@@H1][C][C][C][C@H1][Branch2][Ring1][S][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][C][Ring2][Ring1][#Branch1],4.3219,0.859651183641,2.88983690815807
+151858,"CC(=O)NCCOc1ccc(C(=O)N[C@H]2C[NH+](C)C[C@@H]2C2CC2)cc1
+",[C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C],-0.1456,0.620817047163,3.94294243296041
+118940,"O=S(=O)(c1cccc(Br)c1)N1CCN(C[C@H](O)c2ccccc2F)CC1
+",[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][N][Branch1][#C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S],2.6281,0.769821709145,2.55444257092043
+154298,"CCOC(=O)N1CCC(NC(=O)C[NH+](C)Cc2cccc(C#N)c2)CC1
+",[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1],0.31008,0.783052756757,3.5380240250827
+237431,"Cc1ccccc1[C@@H](CC(=O)N[C@H](C)Cc1cccs1)NC(N)=O
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][C][N][=O],2.90342,0.714718581073,2.95946751488774
+19932,"CC1(C)CC(NC(=O)c2sccc2S(=O)(=O)N2CCCC2)CC(C)(C)[NH2+]1
+",[C][C][Branch1][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][NH2+1][Ring2][Ring1][=Branch2],1.5454,0.811736761588,3.31504942445824
+48670,"O=C(c1cncc(-c2ccsc2)c1)N1CCC2(CC1)OCc1ccccc12
+",[O][=C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],4.4718,0.63384235253,3.05009480198815
+230446,"CCOC(=O)c1[nH]ncc1CN1CCC[C@@H](c2nncn2C)C1
+",[C][C][O][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][N][C][C][C][C@@H1][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][N],1.0945,0.841326281129,3.120831655082
+184972,"COc1ccc2cc(C[NH2+]C[C@@H](O)C3CCOCC3)ccc2c1
+",[C][O][C][=C][C][=C][C][=C][Branch1][S][C][NH2+1][C][C@@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1],1.6993,0.859527448693,3.5008127635258
+236534,"CC(C)[C@@H]1CC[C@H](C)CCN1C(=O)NCCC(F)(F)F
+",[C][C][Branch1][C][C][C@@H1][C][C][C@H1][Branch1][C][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][F],3.795,0.817971209199,3.25425814227469
+171850,"CCC[C@H]1CCCN(c2ccc(C#N)c(N)c2)CC1
+",[C][C][C][C@H1][C][C][C][N][Branch1][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=C][Ring1][=Branch2][C][C][Ring1][S],3.54708,0.822480820798,2.67741355290541
+32283,"Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CCC(=O)[O-])o1
+",[C][C][=C][C][=C][Branch2][Ring1][N][C@H1][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][O][Ring2][Ring1][=Branch1],1.85732,0.842073325985,3.42204592081627
+185735,"Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O
+",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][S][C@H1][Branch1][C][C][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][#Branch2][=O],2.1956,0.715781618696,2.69466088592759
+122371,"C/C=C(/C)C(=O)Nc1ccccc1OC[C@H]1CCCCO1
+",[C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1],3.5392,0.823557172263,2.67588207596691
+30779,"COc1ccc(CN2C[C@H](c3nc4ccccc4n3Cc3ccc(C)cc3)CC2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][C@H1][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=C],4.91772,0.42175224628,2.58212585549892
+26160,"COc1cc(C)c(I)c(C)c1C#N
+",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][I][C][Branch1][C][C][=C][Ring1][=Branch2][C][#N],2.78832,0.739519682043,2.71243929752014
+82581,"NC(=O)c1ccc(SCC(=O)N2CCc3cc(F)ccc3C2)c([N+](=O)[O-])c1
+",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch2],2.5098,0.479738209672,2.34199857722264
+101863,"Cc1cccn2cc(COc3cccc4cccnc34)nc12
+",[C][C][=C][C][=C][N][C][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][P],3.76992,0.559047267463,2.21795388973114
+26583,"CC[C@H](C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1
+",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.1594,0.828720310891,2.81665275987091
+146599,"O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl
+",[O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl],4.2044,0.464683287647,2.17264008904136
+20668,"COc1ccc(CC[C@H](C)NC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][F][C][C][Ring1][S][C][=C][Ring2][Ring1][=N],3.8898,0.659091550804,2.56659351192229
+233661,"CC(=O)Nc1cccc(NC(=O)[C@@H](C)N2CC[NH+](CCC(C)(C)C)CC2)c1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][NH1+1][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1],1.6087,0.713912862493,3.65298412631247
+54304,"Cc1ccc(NC(=O)[C@H](C)S(=O)(=O)Cc2ccc(Cl)cc2)c(F)c1
+",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1],3.72952,0.848051716769,2.47253445479103
+8093,"C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@H]12
+",[C][C@@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][C@@H1][C][C][C@@H1][Branch1][C][O][C@@][Ring1][=Branch1][Branch1][C][C][C][C][C@H1][Ring1][O][Ring2][Ring1][Ring2],3.8792,0.710460453492,3.90273112824852
+209135,"[NH3+][C@@H]1CCC[C@@H](Oc2nnnn2-c2ccccc2)C1
+",[NH3+1][C@@H1][C][C][C][C@@H1][Branch1][P][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],0.5942,0.892191832617,3.76708276874075
+70539,"CC[C@@](C)([NH3+])C(=O)Nc1cc(Cl)ccc1C(=O)N(C)C
+",[C][C][C@@][Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],1.3909,0.89036218805,3.22654608524571
+100504,"CCOc1ccc(CC(=O)NCC2CCN(C(=O)c3cnccn3)CC2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],2.0864,0.795952968164,2.16169130534642
+25984,"C[C@H](NC(=O)N(C)Cc1ccc(N(C)C)cc1)C(=O)N1CCCCC1
+",[C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],2.295,0.891484439469,2.56520982549065
+139159,"CN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
+",[C][N][Branch1][S][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2],0.7945,0.809175227804,2.74988640653686
+97547,"C[NH2+][C@H](Cc1ccccc1)[C@H]1CCOC2(CCCCC2)C1
+",[C][NH2+1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O],2.9204,0.897641794668,4.288531207812
+199132,"Cc1cn2c([nH+]1)CC[C@@H](NS(=O)(=O)C[C@@H]1CCOC1)C2
+",[C][C][=C][N][C][=Branch1][Ring2][=NH1+1][Ring1][Branch1][C][C][C@@H1][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][P],-0.11868,0.868576769345,4.65058409140004
+64363,"O=C(C[NH+]1CCCCC[C@H]1c1ccccc1)N1CCC2(CC1)OCCO2
+",[O][=C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],1.5521,0.898791904821,4.57409685512972
+248090,"CCc1ccc([C@H]2CCCCCN2C(=O)NCC[S@](C)=O)o1
+",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][S@][Branch1][C][C][=O][O][Ring2][Ring1][Ring2],2.8472,0.898280606817,3.4272498091311
+21654,"COc1ccc2nc(CNc3ncc(F)c(N4CCOCC4)n3)[nH]c2c1
+",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=N][NH1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],1.9493,0.724636475318,2.47710054209524
+162249,"CCC[NH+](C)C[C@@H]1CCN(C(=O)CCc2ccsc2)C1
+",[C][C][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C],1.4539,0.817205251956,4.11418409140004
+232559,"Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)ccc1-c1ccc(Cl)cc1
+",[N][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.9818,0.481652634476,2.49160229319897
+37476,"CCc1nc(C(=O)Nc2cc(NC(C)=O)ccc2F)n[nH]1
+",[C][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F][=N][NH1][Ring2][Ring1][Ring1],1.7169,0.804318142155,2.34295449576373
+1651,"C[NH+](Cc1c[nH]nc1-c1ccccc1)C[C@@H](O)CN1CCOCC1
+",[C][NH1+1][Branch1][P][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1],-0.2155,0.678369041072,4.12676465118428
+149156,"COc1ccc(O[C@@H](C)CNc2ccc(Cl)cc2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C@@H1][Branch1][C][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],4.228,0.829273893444,2.15670712542011
+156293,"Cc1c(-c2cc(C(F)(F)F)ccc2F)[nH+]n(C)c1N
+",[C][C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][=NH1+1][N][Branch1][C][C][C][=Ring1][P][N],2.55472,0.796391065861,3.41461294352452
+200383,"CCC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
+",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P],4.3325,0.752253924314,1.56297422567311
+15102,"Cc1ccncc1NC(=O)N(C)CC1CCC1
+",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring2],2.65382,0.868771361888,2.16579849673417
+167590,"C[C@H]1[C@H](c2ccc(Br)cc2)OCCN1C(=O)[C@@H]1CCO[C@@H]1C
+",[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][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C],3.1625,0.793829726423,3.86395130363712
+26062,"CC(C)(C)c1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2],4.20848,0.77666576699,2.4285739782291
+92281,"CCS(=O)(=O)c1ccccc1C(=O)N(C[C@@H]1CCCO1)c1nc2c(C)ccc(C)c2s1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=N][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring1][O],4.53254,0.518520608585,3.01847786205491
+125509,"CC[C@@H](C)[NH2+][C@H](CC(=O)NC)C(N)=O
+",[C][C][C@@H1][Branch1][C][C][NH2+1][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],-1.6617,0.51026112288,4.59671001530398
+47913,"CC[C@@H](C)NC(=O)[C@@H]1CC(c2cccc(OC)c2)=NO1
+",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][O][Ring1][=N],2.1029,0.899216462899,2.92715236786042
+200713,"CNC(=O)c1cccc(NC(=O)[C@H](C)S[C@@H](C)C(C)C)c1
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C@@H1][Branch1][C][C][C][Branch1][C][C][C][=C][Ring1][P],3.1509,0.836835906498,2.98490244564841
+35424,"Cc1cc(NC(=O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)no1
+",[C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][N],1.91162,0.677979070401,3.14396211609136
+223893,"COC(C)(C)[C@H](N)c1c[nH+]ccc1N
+",[C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=C][NH1+1][=C][C][=C][Ring1][=Branch1][N],0.5077,0.753973463619,4.88929800172584
+143634,"CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCC3(CCCCC3)CC2)c1
+",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][=C][Ring2][Ring1][Branch1],3.9122,0.673888004278,2.79860218047477
+85709,"Cc1nc(Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)no1
+",[C][C][=N][C][Branch2][Ring2][Ring1][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][=N][O][Ring2][Ring1][Branch2],1.11872,0.69053487086,2.50910844094371
+71540,"COCCN1C[C@H](C(=O)Nc2cccnc2-n2cccn2)CC1=O
+",[C][O][C][C][N][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][=O],0.7007,0.857258196649,2.84222015584583
+96802,"C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccccc1F
+",[C][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.413,0.730769780121,2.42260160917511
+104171,"CCN(CC)C(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][S][Ring1][#Branch1],4.775,0.659606949634,2.13075741169127
+226163,"Cc1[nH+]ccn1Cc1nnc([C@@H]2CCC[NH+](Cc3cccnc3)C2)n1C
+",[C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=N][N][=C][Branch2][Ring1][Ring2][C@@H1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][N][Ring2][Ring1][C][C],0.14492,0.728233854846,5.08749070045202
+105045,"C[C@@H]1CCC[C@@H]([NH+](C)C[C@H](O)CN2CCOCC2)C1
+",[C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Ring1][NH1+1][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][C],-0.2271,0.749700773752,4.56912535978464
+509,"C[C@H]1CCCC[C@H]1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
+",[C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][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][Cl],2.6694,0.839236180894,2.81942498862239
+187814,"CCOc1ccccc1CN(C(=O)[C@H]([NH3+])CO)C1CC1
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][O][C][C][C][Ring1][Ring1],0.1791,0.766137730193,3.17952599917793
+61333,"CCCS(=O)(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1
+",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring1][S],1.3464,0.731281353289,2.29917528919712
+223721,"C1CC(C[NH+]2C[C@H]3CC[C@@H]2CN(Cc2nnc(C4CC4)o2)C3)C1
+",[C][C][C][Branch2][Ring1][S][C][NH1+1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][Ring1][S][C][Ring2][Ring1][#Branch1],1.2262,0.897769652151,5.37531816876423
+59497,"COC(=O)C[C@H](N=C=O)c1cccc([N+](=O)[O-])c1
+",[C][O][C][=Branch1][C][=O][C][C@H1][Branch1][Ring2][N][=C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],1.5348,0.261676729125,3.12647391292383
+2086,"C[C@@H](C(=O)[O-])[C@@H](N[S@](=O)C(C)(C)C)C(C)(C)C
+",[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][=C][N][S@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],0.8389,0.82886042103,4.46853538784438
+9519,"O[C@H](c1ccccc1)c1cscc1Br
+",[O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][=C][Ring1][Branch1][Br],3.5923,0.860842387837,2.87493250276534
+238365,"C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)c1cccc2ccccc12
+",[C][C@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][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][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.1058,0.597555972982,2.92819903153955
+221042,"CCNC(=O)CCSc1cc(OC)ccc1N
+",[C][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N],1.8957,0.604586388179,2.13151011702877
+219258,"CCC[C@@H]1CC[C@H]([NH2+]CC)[C@H](Cc2nc(C)cs2)C1
+",[C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][NH2+1][C][C][C@H1][Branch1][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Ring1][S],3.16232,0.840572773079,4.50804226485041
+72557,"COc1ccc2c(ccc[n+]2CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=C][C][=N+1][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][C][=C][Ring2][Ring1][Branch2],2.99122,0.430061068527,2.39494645469022
+66562,"CSCC(=O)NNC(=O)C(C)(C)c1ccc(Br)cc1
+",[C][S][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.2371,0.825216283624,2.3695792602666
+62168,"Cc1nc(C)c([C@@H](C)N(C)C(=O)c2cccc(OCc3cccnc3)c2)s1
+",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][P][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][S][Ring2][Ring1][#Branch2],4.56714,0.600035171798,2.78810534854685
+31290,"CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P],4.1945,0.652523663986,1.78601832708145
+2125,"O=S(=O)([N-]c1cccc2[nH]ncc12)c1ccc2c(c1)COC2
+",[O][=S][=Branch1][C][=O][Branch1][#C][N-1][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1],2.9872,0.796777709077,3.45945316487906
+53875,"CC[NH+]1CCC(N(C)S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
+",[C][C][NH1+1][C][C][C][Branch2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][#Branch1],2.422,0.870670985526,3.27568417225465
+78663,"CCOC(CNC(=O)[C@H](C)[NH3+])OCC
+",[C][C][O][C][Branch1][N][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][O][C][C],-0.8679,0.555921134719,3.71408511191295
+48064,"O=C(c1cn(C[C@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)nn1)N1CCCC1
+",[O][=C][Branch2][Ring2][#Branch1][C][=C][N][Branch2][Ring1][N][C][C@H1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S][N][=N][Ring2][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],1.7541,0.739508914718,2.85792554573067
+235737,"Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCO)[C@@H]3c1ccc(Cl)c(Cl)c1
+",[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C@@H1][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],4.25414,0.662529516897,2.93079033586174
+40530,"O=C([O-])c1ccc2c(=O)[nH][nH]c(=O)c2c1
+",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][C][=O][NH1][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N],-1.4201,0.629912684508,2.94880891617728
+71863,"CC1CCN(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CC1
+",[C][C][C][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O][C][C][Ring2][Ring1][=C],3.0209,0.724137696373,2.32211718674847
+89521,"COC[C@H](C)NC(=O)NC[C@@H](C)C[C@@H](C)O
+",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O],0.7275,0.616092744605,3.33121835345079
+58365,"Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1cc(C2CC2)[nH]n1
+",[C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2],2.51652,0.693973377321,2.41836175099581
+78793,"CCCc1c(C(=O)Nc2ccc3c(c2)C(=O)OC3)nnn1-c1ccccc1
+",[C][C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][N][=N][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.1425,0.695274302785,2.37132537012204
+3101,"COc1ccc(CC[C@@H](C)[NH2+][C@@H](C)C(=O)N2CCCCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C@@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],1.9807,0.839627753293,3.42985795998212
+87411,"c1ccc(N2CCOCC2)c(C[NH+]2CCCC[C@@H]2c2cn[nH]c2)c1
+",[C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][P][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring2][Ring1][Branch2],1.5564,0.903933950133,4.25066415667878
+55532,"C[C@H]1OCC[C@H]1C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
+",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][=N],3.7508,0.897765547484,3.23129784174365
+192171,"COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21
+",[C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][C][C][=C][C@@H1][Ring1][S][Ring1][Branch1],5.0833,0.453691352733,3.45446647877376
+73849,"O=C(NCCOCC(F)(F)F)Nc1ccccc1
+",[O][=C][Branch1][=C][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.387,0.800767627118,1.86984096445345
+133048,"C[C@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccncc1
+",[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1],1.0495,0.876280761829,2.8316732469813
+19160,"Cn1ncnc1CCNC(=O)[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1
+",[C][N][N][=C][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],2.1761,0.866075207291,3.18038703941486
+186523,"CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][=N][N][S][=Branch1][C][=O][=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][Ring2][Ring1][=Branch1],1.5796,0.628815314842,2.11044772936315
+151571,"COCCN1CCN(C(=O)NCC(C)(C)c2cccc(C)c2)CC1=O
+",[C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=O],1.77282,0.859325799748,2.42232815925357
+102975,"CC(C)CCO[C@H]1CCCC[C@@H]1NC(=O)c1cc(F)ccc1[N+](=O)[O-]
+",[C][C][Branch1][C][C][C][C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],3.8376,0.578323463417,3.04472414404935
+135741,"COc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)NCc2ccco2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][S][/C][=C][Branch1][#C][\N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][O],4.138,0.50515738192,2.19706214116905
+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
+28258,"CC1(C)CC2(C[C@H](c3ccc4c(c3)OCO4)[C@H]1NC(=O)c1ccccc1)OCCO2
+",[C][C][Branch1][C][C][C][C][Branch2][Ring2][Ring2][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring2][Ring1][#Branch2],3.8606,0.807342404441,3.98343836350812
+32472,"O=C([O-])COC[C@@H]1CCCCO1
+",[O][=C][Branch1][C][O-1][C][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1],-0.678,0.589543256627,3.35523513006475
+59473,"COc1ccc2nc(N/C(N)=N/C(=O)Nc3ccccc3)nc(C)c2c1
+",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][/C][Branch1][C][N][=N][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],2.90552,0.490005878212,2.3404727327069
+242803,"CCCn1nc(C)c(CN2CCc3c(F)ccc(F)c3C2)c1C
+",[C][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][N][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N][=C][Ring2][Ring1][Ring1][C],3.74644,0.83089924467,2.51671212874306
+27777,"O=C1CC[C@@H](C(=O)Nc2nc(-c3ccccn3)cs2)CN1
+",[O][=C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][C][N][Ring2][Ring1][Ring2],1.6698,0.910463011046,2.80119007092278
+50977,"CC1(C)CCC[C@@H]1NS(=O)(=O)C[C@H]1CCCC[NH2+]1
+",[C][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][C][NH2+1][Ring1][=Branch1],0.6004,0.803873585782,4.76231531714222
+164648,"Cc1cc(C)cc(OCC(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
+",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=C][O][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][C][O][Ring1][#Branch2][=C][Ring2][Ring1][#Branch2],2.46944,0.473827777039,2.42490288491494
+223992,"O=S1(=O)N=C(CN2CCC[C@@H]2Cn2cccn2)Nc2ccccc21
+",[O][=S][=Branch1][C][=O][N][=C][Branch1][P][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],1.5604,0.917924666839,3.28544290787641
+114059,"Cn1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)cc1=O
+",[C][N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][=C][C][Ring2][Ring1][=Branch1][=O],1.0783,0.856858292393,2.08607965713687
+4020,"O=C(OCc1cn2ccccc2n1)c1ccc(Cn2nnc3ccccc32)cc1
+",[O][=C][Branch1][S][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][S],3.4843,0.42490476607,2.26417744388258
+94849,"N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)C[C@@H]1c1ccccc1
+",[N][#C][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.39718,0.836045770464,2.60912640653686
+133419,"CCOC(=O)c1ccc(NC(=O)NCC(C)(C)N2CC[NH+](C)CC2)cc1
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],0.5937,0.65927919191,3.14451025869443
+44477,"O=C(Nc1cccnc1Cl)C(=O)N[C@H]1CC[NH+](C2CCCC2)C1
+",[O][=C][Branch1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C@H1][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],0.3895,0.563541470185,4.27359787391435
+91009,"CCOC(=O)c1cccc(N[C@@H]2CC[C@H](SCC)C2)n1
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C@@H1][C][C][C@H1][Branch1][Ring2][S][C][C][C][Ring1][Branch2][=N][Ring1][#C],3.3444,0.800386988301,3.26588611569153
+161191,"C[NH+](CC[NH+]1CCCC1)Cc1nnc(-c2ccccc2F)o1
+",[C][NH1+1][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N],-0.4309,0.790165209971,4.80818363964458
+63605,"CCOC(=O)C(C(=O)OCC)[NH+](C)C
+",[C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][NH1+1][Branch1][C][C][C],-1.3743,0.468470560992,3.53391520107675
+176472,"C[S@](=O)c1ccc(C[NH2+]CCOc2cccc3ccccc23)cc1
+",[C][S@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][NH2+1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.7196,0.668953971328,3.41384620457971
+104181,"CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(OCC)ccc2ccccc12
+",[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][Branch1][Ring2][O][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],4.7289,0.653186223003,3.12264043993587
+8566,"CCS(=O)(=O)N(CCC(N)=O)Cc1ccccc1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.7137,0.805869893384,2.0706264150029
+157244,"CCCN1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1
+",[C][C][C][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][=Branch2],0.457,0.763658669816,2.12318273697036
+49970,"CCN(CC)C(=O)[C@H]1CCCN1C(=O)NCCCN1CCCCCC1=O
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O],1.8215,0.703504744768,2.82458103245889
+45069,"O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccccc1
+",[O][=C][Branch2][Ring1][P][C][S][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][C][C][Ring1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.0517,0.403880884257,2.38164074569705
+116140,"Cn1ccnc1SCCC(C)(C)O
+",[C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][C][Branch1][C][C][Branch1][C][C][O],1.6732,0.757496176335,2.60342480495388
+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
+181741,"CCCCN(C(=O)N[C@H](c1ccccc1)C1CCC1)[C@@H]1CCS(=O)(=O)C1
+",[C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],3.5266,0.770930321364,3.12886186954968
+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
+37704,"COc1ccc([C@@H](CC(=O)Nc2nc(C)cs2)N2Cc3ccccc3C2=O)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][Branch1][P][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][O][O][C],4.19462,0.575733233568,2.82909750878749
+163914,"CCOC(=O)C1CC[N+](=c2c(O)c(O)/c2=N\Cc2ccc(OC)cc2)CC1
+",[C][C][O][C][=Branch1][C][=O][C][C][C][N+1][=Branch2][Ring1][O][=C][C][Branch1][C][O][=C][Branch1][C][O][/C][Ring1][=Branch1][=N][\C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],0.8282,0.607903195673,3.17910652863964
+30416,"Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)no1
+",[C][C][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C@@H1][C][C@@H1][Branch1][=N][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=N][C][Ring1][P][=O][=N][O][Ring2][Ring1][#C],1.88952,0.544760951408,4.41578352038344
+97176,"CCOc1cc(C)ccc1NC(=O)NC1CCCC1
+",[C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],3.45782,0.854036783459,1.80090791788349
+144154,"CCN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1ccccc1[N+](=O)[O-]
+",[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][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],3.8346,0.663240216226,2.84406159389319
+112293,"Cc1cccc(C(=O)NCC(C)(C)N2CCS(=O)CC2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],1.56772,0.9266880294,2.59893168409265
+57140,"CCCc1cc(NC(=O)N2CCOC[C@H]2C2CC2)n(C)n1
+",[C][C][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][N][Branch1][C][C][N][=Ring2][Ring1][C],2.0153,0.927869026271,3.20746142407643
+150363,"C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccccc1NC(=O)c1cccs1
+",[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][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],3.368,0.515717848256,2.53939647017339
+46820,"CCCOc1ccc(/C=N/n2cnnc2)cc1OCC
+",[C][C][C][O][C][=C][C][=C][Branch1][#Branch2][/C][=N][/N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][=N][O][C][C],2.3478,0.727781405366,2.43235876621372
+158731,"Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][=C],3.01352,0.76041654511,2.51934817469462
+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
+114004,"C[C@H](Cc1ccc(Cl)cc1)[NH2+]C1CCN(CC[NH+](C)C)CC1
+",[C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH2+1][C][C][C][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][C][Ring1][O],0.4433,0.762652361831,4.35986960428478
+180876,"CSc1nn(CN2CCCc3cc(C)cc(F)c32)c(=S)s1
+",[C][S][C][=N][N][Branch2][Ring1][=Branch1][C][N][C][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N][C][=Branch1][C][=S][S][Ring2][Ring1][Ring1],4.25381,0.589232452846,2.93760059566033
+182563,"CCN(CC(=O)NC(C)C)C(=O)c1ccc(=O)n(Cc2ccccc2)n1
+",[C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C],1.2783,0.819207617232,2.15969679715597
+41364,"Cc1cccc(OCC[C@H](C)CCS)c1[N+](=O)[O-]
+",[C][C][=C][C][=C][C][Branch1][O][O][C][C][C@H1][Branch1][C][C][C][C][S][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],3.62812,0.454902907687,2.96547140114989
+84684,"COC(=O)[C@@H]1Cc2cccc(S(=O)(=O)N(C)C)c2C1
+",[C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][C][Ring1][#C],0.8247,0.78297164314,2.8226289375208
+148324,"O=C(NCc1ccccc1Cl)N1CCCC[C@H]1CCO
+",[O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][O],2.7865,0.892088046887,2.46777676104764
+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
+220861,"COc1ccc(C(=O)N(C)c2ccc3nc(C)sc3c2)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C],3.89852,0.697783032888,2.10225989928279
+2398,"CC[C@@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)n1nc(C)n2c(cc3occc32)c1=O
+",[C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][N][N][=C][Branch1][C][C][N][C][=Branch1][O][=C][C][O][C][=C][C][=Ring1][Branch1][Ring1][Branch2][C][Ring1][=N][=O],3.81234,0.441879569641,3.30465230490309
+56854,"Cc1c([C@H](C)[NH2+]Cc2ccc3c(c2)OCO3)cnn1C
+",[C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][NH2+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][N][Ring2][Ring1][C][C],1.28182,0.92407166213,3.70039052622982
+155497,"Nc1nnc(SCc2ccccc2)n1Cc1ccccc1
+",[N][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2009,0.723603714661,1.85352476187138
+97288,"C[C@H](CNC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)N1CCOCC1
+",[C][C@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1],2.1301,0.88242735128,3.10548665186902
+37040,"Cn1cc(C(=O)N[C@H]2CCC[C@H]3OCC[C@H]23)c(-c2ccccc2)n1
+",[C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][O][C][C][C@H1][Ring1][=Branch2][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],2.7745,0.938434142699,3.35287762714742
+36724,"CO[C@H]1CCC[C@H](OC(=O)Cn2cnc3c(cnn3C)c2=O)C1
+",[C][O][C@H1][C][C][C][C@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Branch1],0.6308,0.781989982683,3.29841322625431
+88964,"Cc1c(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)oc2c(O)c(O)ccc12
+",[C][C][=C][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][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][O][Ring1][Branch2],2.46502,0.469267280372,2.4436379244095
+229294,"C[C@@H](NC(=O)c1ccccc1Cn1cccn1)c1cccc(C(F)(F)F)c1
+",[C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],4.4412,0.687732765455,2.59028571291932
+124598,"Cc1cc(C(=O)COC(=O)c2ccc(Br)cc2)c(C)n1-c1ccc2c(c1)OCO2
+",[C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],4.62504,0.395759973175,2.21063358943867
+165621,"Cc1cc(-n2nc(C)c(Cl)c2C)c([C@H](C)O)cc1F
+",[C][C][=C][C][Branch1][#C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Branch1][=Branch1][C@H1][Branch1][C][C][O][C][=C][Ring1][P][F],3.64336,0.889045526259,2.92772678367465
+30717,"CCOCC(=O)NNC(=O)N[C@H](c1cc(F)ccc1F)C1CC1
+",[C][C][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1],1.7828,0.702013596535,2.92111756916792
+109161,"CC(C)CS(=O)(=O)Cc1cc(F)ccc1N
+",[C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N],1.9787,0.829431708523,2.34680232150218
+214146,"CC(=O)N(C)c1ccc(S(=O)(=O)N(C)c2cccc(C(C)C)c2)cc1
+",[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2],3.6178,0.797262308555,2.19211001918468
+181482,"CCCC[C@@H](C)[NH2+]C[C@@H](O)c1ccc(Cl)c(F)c1
+",[C][C][C][C][C@@H1][Branch1][C][C][NH2+1][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],2.6546,0.785151178306,3.94005898433217
+247650,"CC(C)n1ccnc1SCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br
+",[C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Br],4.628,0.355357990485,2.62807256730363
+54183,"CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CCC[C@H](C)C2)c1
+",[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],2.4755,0.897974443049,2.43552196477231
+92729,"C[NH+](CCCCCS)Cc1ccco1
+",[C][NH1+1][Branch1][#Branch1][C][C][C][C][C][S][C][C][=C][C][=C][O][Ring1][Branch1],1.3944,0.52373320913,4.4166809643038
+56911,"C[NH+](C)CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C
+",[C][NH1+1][Branch1][C][C][C][C][#C][C@@][Branch1][C][C][C][C][C@@H1][C@@H1][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][Branch1][C][C][C],2.2319,0.805524176721,4.69403365519717
+97999,"C[C@H]1C[C@@H](C)CN(C(=O)CN2CC[NH+](CC(=O)N[C@@H](C)c3ccccc3)CC2)C1
+",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][Ring2][Ring1][N],0.5688,0.746896978533,4.10816656054568
+38258,"CCn1cc(C(=O)N2CCC[C@H](c3[nH]ncc3-c3ccc(C)cc3)C2)c(C)n1
+",[C][C][N][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][Branch1][C][C][=N][Ring2][Ring1][#Branch2],3.92974,0.723859205473,2.95647542327433
+59438,"CN(C)c1nnc(-c2cnc(N)nc2N)o1
+",[C][N][Branch1][C][C][C][=N][N][=C][Branch1][=N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][O][Ring1][=N],-0.243,0.7362277856,2.96829532849518
+66874,"CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CC2CCCC2)c1
+",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][C],1.2782,0.788590660023,2.08079294385016
+162713,"C[C@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)c1ccc(OC(F)F)cc1
+",[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],1.8892,0.843738881946,2.8962636537202
+10527,"COc1ccccc1[C@@H]1CCCN1C(=O)Cc1c[nH]c2cc(F)ccc12
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],4.2218,0.733477559211,2.59800148345994
+243232,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)COc2ccccc2C#N)C1
+",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][C],0.11888,0.829949786714,3.83162454939212
+190048,"CC1(C)C[C@]2(C)NC(=C(C#N)C#N)[C@@]1(C#N)C(N)=C2C#N
+",[C][C][Branch1][C][C][C][C@][Branch1][C][C][N][C][=Branch1][Branch2][=C][Branch1][Ring1][C][#N][C][#N][C@@][Ring1][=N][Branch1][Ring1][C][#N][C][Branch1][C][N][=C][Ring1][#C][C][#N],1.32582,0.648944171961,5.59621520692858
+91599,"CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3ccccc3N12
+",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][Ring1][C][#N][Branch1][=Branch1][C][Branch1][C][N][=O][C@@H1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2][Ring1][#Branch2],3.66488,0.830216387173,3.90277893216174
+57223,"CCOc1ccc(C(=O)NCC(=O)N(C)[C@@H](C)c2ccccc2Cl)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],3.6881,0.781587200033,2.3917806373061
+23908,"CCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(OC)c(OC)cc21
+",[C][C][N][/C][=Branch1][S][=N][/C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring2][Ring1][Branch2],3.8,0.642988383225,2.24075610069027
+79444,"CC(=O)N[C@H](CC(=O)N(C)C[C@@H]1OCCc2ccccc21)c1ccc(F)cc1
+",[C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.1654,0.820597697481,3.15513707164549
+80040,"COC(=O)[C@H](NC(=O)c1ccccc1C(F)(F)F)C(C)(C)C
+",[C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][Branch1][C][C][C],3.0229,0.86250003262,2.6013430272964
+131787,"Cc1ccc(S(=O)(=O)/N=C(\[O-])N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][O],0.99074,0.524688252671,3.39675836782977
+245988,"CNC(=O)COc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1
+",[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][=C][Ring1][P],1.79534,0.678746252643,2.13550155181999
+111700,"Cc1sc2[nH+]c(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)sc(=O)c2c1C
+",[C][C][S][C][NH1+1][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][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][S][C][=Branch1][C][=O][C][=Ring2][Ring1][N][C][=Ring2][Ring1][#C][C],3.92204,0.425025620358,3.29366188907058
+49848,"Cc1cc(NC(=O)Nc2ccccc2)c2ccccc2n1
+",[C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],4.18722,0.708705674031,1.66937754224806
+227910,"COc1cc(/C=N/c2ccc(C)c(C)c2)ccc1O
+",[C][O][C][=C][C][Branch1][P][/C][=N][/C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][S][O],3.76824,0.823117794991,2.06818624395993
+93491,"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NCCCN1C[C@H](C)O[C@@H](C)C1
+",[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2],2.83244,0.456369904082,3.15598654637778
+154222,"C[C@@H](O)CC[NH+](C)CC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
+",[C][C@@H1][Branch1][C][O][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],1.2374,0.797431995828,3.96554392916489
+172587,"O=C(CSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)NC2CC2)c1
+",[O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N],3.4678,0.560305290423,2.11898110669317
+199761,"COc1ccc(N2CCN(C(=O)c3ccn4nnnc4c3)[C@@H](C)C2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][N][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C@@H1][Branch1][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],1.4838,0.717709492778,2.90806486807533
+100414,"C[C@H](O)[C@@H]1CCCN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)C1
+",[C][C@H1][Branch1][C][O][C@@H1][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],1.5747,0.847913824633,3.30706412065391
+105560,"Cc1ccc(C(=O)Nc2cccc(C(=O)[O-])c2)cc1C
+",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C],1.91924,0.929653052057,2.03414069049633
+178330,"N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCC3)CC2)cc1
+",[N][#C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],1.58138,0.835397625781,2.08595243659622
+72073,"CCOC(=O)N1CCN(C(=O)N[C@@H](CC(C)C)C[NH+](C)C)CC1
+",[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][NH1+1][Branch1][C][C][C][C][C][Ring2][Ring1][C],0.0293,0.742832368005,3.52366195059294
+211336,"COc1cc(C)c(SC[C@H](C)C(C)=O)cc1OC
+",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][N][S][C][C@H1][Branch1][C][C][C][Branch1][C][C][=O][C][=C][Ring1][=C][O][C],3.32942,0.727943190792,2.73302138152666
+179694,"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc(Cl)cc1Cl
+",[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.376,0.47309729799,2.1021388615947
+39538,"Fc1ccc(-c2nnc(C[NH+]3CCC[C@@H]3c3cccc(Cl)c3)o2)cc1
+",[F][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],3.4491,0.760049453453,3.96182418528269
+179500,"CC(C)OCCOC(=O)c1cc(N2CCNC2=O)c(F)cc1F
+",[C][C][Branch1][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Branch1][C][F][C][=C][Ring1][=N][F],2.0762,0.643942424196,2.55358153121559
+230695,"CC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)[O-])CC1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],0.0398,0.752291039526,2.46213997670747
+125065,"CCNC(=O)N1CC[C@@H]([NH2+][C@@H]2CCCOc3cc(C)c(C)cc32)C1
+",[C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch1][NH2+1][C@@H1][C][C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][=N][C][Ring2][Ring1][Ring1],1.88434,0.893457634553,4.09276472228964
+188230,"C[C@H]1CCCC[C@@H]1NC(=O)CSc1nncn1-c1cccc(Cl)c1
+",[C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.7077,0.798489622738,2.95182143092627
+55328,"Cc1nc(N2CCCC2)nc2c1C(=O)CC(C)(C)C2
+",[C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],2.54032,0.7758632454,2.4766085951936
+107048,"C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Oc1cccc(C(=O)[O-])c1
+",[C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],2.7205,0.614313532315,2.82951584555754
+237137,"CC(C)Oc1ccc([C@H](C)[NH+]2C[C@@H](N)C[C@@H](C)C2)cc1
+",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][NH1+1][C][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S],1.7868,0.88689996961,4.55959230489166
+68181,"O=C(CCc1nc2c(F)cccc2[nH]1)O[C@@H]1CCC[C@H](C(F)(F)F)C1
+",[O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][O][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],4.2989,0.627928132653,3.33415055589837
+73499,"C/C(CC(C)C)=N\NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
+",[C][/C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][\N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],3.4,0.503065346853,2.26576746447707
+178577,"CC1(C)CN(C(=O)NCc2cc[nH+]c(N3CCCCC3)c2)CCS1
+",[C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=NH1+1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][C][C][S][Ring2][Ring1][#Branch1],2.528,0.910751852342,3.60890036251845
+44436,"C[C@@H]1OCCN(CN2Cc3ccc(F)cc3C2=O)[C@H]1C
+",[C][C@@H1][O][C][C][N][Branch2][Ring1][Ring1][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=O][C@H1][Ring2][Ring1][C][C],1.8482,0.832883469093,3.55618066456372
+163467,"CCn1c(SCC(=O)NC(C)C)nc2sc(-c3ccccc3)c(C)c2c1=O
+",[C][C][N][C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring1][N][C][Ring2][Ring1][Branch2][=O],4.07002,0.481077328056,2.30932165414571
+16492,"CCOc1ccccc1NCCn1nc2ccccn2c1=O
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O],2.0068,0.759807654312,2.17808465526368
+128620,"Cc1ccc(C)c(CSc2ccc(Cl)nn2)c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][=C][Ring1][S],4.03914,0.754461360649,2.18925888953286
+71615,"Cc1cc(C)c(NC(=O)CN(C)C(=O)Cc2cccs2)c(C)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1],3.31296,0.897991209546,2.1375771356112
+43438,"CNS(=O)(=O)c1cccc([C@H](C)NC(=O)c2cc(C)on2)c1
+",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring1][P],1.38212,0.874646149915,2.61570719733688
+73471,"Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)N/N=C/c2cc(Cl)cc(O)c2O)c1
+",[C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][=C][Ring2][Ring1][Branch1],4.57604,0.314965257442,2.56629465754978
+220850,"CNC(=O)c1ccc(NC(=O)NCC(C)(C)CC(C)C)c(Cl)c1
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1],3.8934,0.711293180547,2.29349563678216
+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
+50954,"C[C@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2ccc(COC(C)(C)C)cc2)C1
+",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][C][Ring2][Ring1][Branch2],3.4447,0.835071275012,3.00408134452151
+220778,"COc1ccc(Cl)cc1NC(=O)OC(C)C
+",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C],3.3055,0.870598917048,1.74920178482955
+129171,"Cc1onc(-c2ccccc2)c1-c1nnc(C[NH+]2CCCC[C@H]2C)o1
+",[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=N][N][=C][Branch1][O][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][O][Ring1][=N],2.65732,0.788330555209,4.12524863206878
+12609,"Nc1c(-c2ccccn2)nsc1C(=O)NC1CCCC1
+",[N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],2.4597,0.90823690927,2.42559086170444
+93234,"Cn1c(=O)c2sccc2n2c(C[NH+](C)CCCc3ccccc3)nnc12
+",[C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][Branch1][P][C][NH1+1][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][=Branch2][Ring1][P],1.2902,0.564368067235,3.75512640653687
+50972,"Cc1cccc(Oc2ccc(NC(=O)[C@H](C)NS(=O)(=O)c3cccs3)cc2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O],4.15432,0.582429425655,2.49506796709127
+63173,"CC(C)CC(=O)NCC#CCOc1ccc2c(c1)OCO2
+",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.9598,0.846575286373,2.46327438966294
+13410,"O=C(/C=C/c1ccccc1)Nc1ccc(O)cc1C(=O)[O-]
+",[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],1.4076,0.661889404705,2.3513239333396
+244434,"O=[N+]([O-])c1ccc(S(=O)(=O)NCC[C@@H](O)c2cccs2)cc1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],2.0583,0.59370666465,2.68038027425996
+130059,"CC(=O)N(c1ccc(F)cc1)c1nc(CNC2(C)Cc3ccccc3C2)cs1
+",[C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][Branch2][Ring1][Ring1][C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][S][Ring1][P],4.6139,0.655617026591,2.71256504466266
+184717,"C[C@]1(c2ccc(F)cc2F)NC(=O)N(CCOc2ccccc2)C1=O
+",[C][C@][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O],2.8108,0.841734777793,2.55286177962347
+222037,"Cc1cc(Sc2nc(NC(C)C)nc(NC(C)C)n2)nc(Cl)n1
+",[C][C][=C][C][Branch2][Ring1][#Branch2][S][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C][=N][C][Branch1][C][Cl][=N][Ring2][Ring1][=Branch1],3.41522,0.590663949838,2.90900350923757
+83119,"Cc1ncc(C(=O)N2CCNC[C@@H]2C(=O)Nc2ccc(F)cc2)c(C)n1
+",[C][C][=N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][Ring2][Ring1][=Branch2],1.28524,0.874176798719,2.76456838756953
+103697,"[NH3+][C@@H](Cc1ccc(OC(F)F)cc1)C(=O)[O-]
+",[NH3+1][C@@H1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1],-0.8091,0.753050535144,3.56074206505123
+117950,"Cc1sc(-c2cnccn2)nc1-c1cccc(Cl)c1
+",[C][C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.22892,0.679510423282,2.25221146100703
+240146,"Cc1nc(C[NH+]2CCN(Cc3c[nH]nc3C)CC2)no1
+",[C][C][=N][C][Branch2][Ring1][Branch1][C][NH1+1][C][C][N][Branch1][#Branch2][C][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][Ring1][=N][=N][O][Ring2][Ring1][Ring1],-0.68976,0.807449532101,4.35391367337552
+137939,"COc1cccc(CNC(=O)CCNC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P][=C][Ring2][Ring1][S],2.3504,0.500526278664,2.21909349430685
+134863,"O=C(Cc1c(F)cccc1Cl)Nc1ccc(Cc2nnn[n-]2)cc1
+",[O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][=C][C][=C][Branch1][=Branch2][C][C][=N][N][=N][N-1][Ring1][Branch1][C][=C][Ring1][N],2.3933,0.768480514201,2.98907226887296
+205289,"COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]1c1cccc(Br)c1
+",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C@@H1][Ring1][P][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.5791,0.674928702105,3.14347129380113
+21340,"CC1(C)C(Cn2c(N)[nH+]c3ccc(F)cc32)C1(C)C
+",[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][N][C][Branch1][C][N][=NH1+1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][Ring1][S][Branch1][C][C][C],2.8589,0.881744182592,3.91407140506298
+125399,"CC(=O)Nc1ccc(N2CCCCCC2)c(C(=O)[O-])c1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][S],1.3889,0.913998383103,2.28581112506177
+243920,"CN(C)C(=O)CCCC(=O)Nc1nc2c3c(ccc2s1)CCCC3
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][C][Ring1][#Branch2],3.3721,0.886213860463,2.4036389125873
+231675,"COc1ccc([C@H](NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)C(C)C)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][P][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][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2],2.6837,0.775982850761,3.06675979598443
+167906,"CCn1cc(C(=O)N2CC[NH+](CCC(C)C)CC2)cn1
+",[C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][C][Ring1][O][C][=N][Ring2][Ring1][C],0.2898,0.861438549592,3.72272046572111
+237276,"Cc1sc2nc([C@H](C)OC(=O)Cc3coc4cc5c(cc34)CCC5)[nH]c(=O)c2c1C
+",[C][C][S][C][N][=C][Branch2][Ring1][#C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][C],4.68324,0.461269305401,3.24015846112361
+202554,"C[C@@H](O[C@@H]1CCC[C@H]([NH3+])C1)c1ccccc1
+",[C][C@@H1][Branch1][=N][O][C@@H1][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3173,0.834767968912,3.7937974265516
+168182,"CN(C(=O)C[S@](=O)c1cccc(F)c1)C1CC1
+",[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S@][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1],1.5541,0.82591214744,3.04212416781008
+131488,"CCCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1
+",[C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C@@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][=C][Ring2][Ring1][Branch2],3.88702,0.682883903779,3.22283561558202
+16789,"CCN(CC)C(=O)C[NH+]1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@@H1][Branch2][Ring1][=C][C][=C][N][=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][C][Ring2][Ring1][=Branch1],2.7931,0.77575548225,4.20399851729509
+20102,"CNC(=O)c1ccc(N(C)CCC2CCN(c3cc[nH+]cc3)CC2)[nH+]n1
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N][NH1+1][=N][Ring2][Ring1][=Branch1],0.8123,0.844450706597,4.16678825869443
+208124,"Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nc3ccccc3c2=O)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C],4.30122,0.30041670036,2.23073146944308
+103039,"CCN(CC)S(=O)(=O)N[C@@H](c1ccccc1)c1ccccn1
+",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],2.3472,0.852769185877,2.68658871098453
+202201,"Cc1ccc(CNC(=O)C(=O)Nc2cccc(C[NH+]3CCCCC3)c2)s1
+",[C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][S][Ring2][Ring1][=Branch2],1.88022,0.706449676874,3.32332487407904
+203733,"O=C(CC[C@@H](O)c1ccccc1)N/N=C\c1cc(Br)cc(Br)c1O
+",[O][=C][Branch1][#C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/N][=C][\C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O],3.8811,0.441410780661,2.77879350981179
+227305,"O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(C(=O)Nc2cccs2)CC1
+",[O][=C][Branch2][Ring1][=C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C],5.6683,0.561588838125,2.48838189364765
+186824,"CC(C)C[C@@]1(C)C[NH+]=C(N)N1c1ccccc1Br
+",[C][C][Branch1][C][C][C][C@@][Branch1][C][C][C][NH1+1][=C][Branch1][C][N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],1.4692,0.896476670674,4.09201425829275
+28382,"CCOc1cccc(CNCCc2ccc(Cl)cc2Cl)c1
+",[C][C][O][C][=C][C][=C][C][Branch1][P][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C],4.7244,0.710999597372,1.80513669735525
+77711,"CN1CCO[C@H](COc2ccc(C(N)=S)cc2)C1
+",[C][N][C][C][O][C@H1][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=S][C][=C][Ring1][=Branch2][C][Ring1][P],1.0302,0.83631033402,2.66361804442258
+132839,"C[C@H](Sc1nnc(Nc2ccccc2)s1)c1nnnn1-c1ccccc1
+",[C][C@H1][Branch2][Ring1][Ring2][S][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.1107,0.484326389826,2.77789040254086
+93898,"Cc1cc(F)c([C@](C)(NC2CCCC2)C(N)=O)cc1F
+",[C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring2][C@][Branch1][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C][F],2.50592,0.890098679977,2.97952399451593
+25870,"CC(C)c1[nH+]ccn1[C@H](C)C(=O)Nc1ncc(Cc2ccccc2)s1
+",[C][C][Branch1][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N],3.6726,0.71335409641,3.61405354869947
+137790,"COc1ccc(Cl)cc1NC(=O)c1nn(C)cc1[N+](=O)[O-]
+",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],2.2426,0.690958233403,2.13266467306375
+163405,"CN(CC(C)(C)S(C)(=O)=O)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21
+",[C][N][Branch1][P][C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N],1.9234,0.819534998149,3.69628229855146
+71241,"CC[C@@H](NC(=O)C([NH3+])(CC)CC)c1ccc(OC)cc1
+",[C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][Branch1][Ring1][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],2.0632,0.805656899665,3.23943937913131
+120249,"CCc1ccc([C@H]2CCCN2S(=O)(=O)NCc2noc(C)n2)o1
+",[C][C][C][=C][C][=C][Branch2][Ring1][O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][O][Ring2][Ring1][Branch1],1.70492,0.865484559985,3.33280213383402
+7448,"Cc1ccccc1-n1ncc([C@@H](C)NC(=O)c2cc(C(C)C)nc(N)n2)c1C
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C],3.47574,0.692633219457,2.96321011608152
+180857,"C[C@@H](CC(=O)[O-])Cc1nnc(C2C(C)(C)C2(C)C)o1
+",[C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=N][N][=C][Branch1][S][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][O][Ring1][N],1.5378,0.813954716519,3.92639063296821
+215997,"Cn1cccc1C(=O)NNC(=O)c1cc2ccccc2cc1OC(F)F
+",[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=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],2.8545,0.698693114208,2.33120672866282
+209811,"Cc1nc(-c2ccc(NC(=O)c3ccc(-n4cncn4)cc3)cc2)cs1
+",[C][C][=N][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][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][Ring2][=C][S][Ring2][Ring1][=Branch2],3.95152,0.576842997945,2.05872989432196
+196687,"COc1ccc([C@H](CNC(=O)c2ccc(-n3cccc3)cc2)N2CCOCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],3.2892,0.644249824693,2.60955437638482
+45414,"Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[NH+]21
+",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C@@H1][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][C@@H1][Ring1][P][C@H1][C][C][C][NH1+1][Ring1][Branch1][Ring2][Ring1][#Branch2],1.22574,0.413255869295,5.17544283758446
+213137,"CNC(=O)Cn1ccc([C@@H]([NH3+])C(C)C)c1
+",[C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][#Branch2][C@@H1][Branch1][C][NH3+1][C][Branch1][C][C][C][=C][Ring1][#Branch2],0.1731,0.749689505764,3.95958388203097
+27474,"C[C@@H](Nc1ccc(C(=O)N(C)C)nn1)c1ccccc1Cl
+",[C][C@@H1][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.0049,0.933231072604,2.66924006005179
+96789,"N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2c(s1)CCCC2
+",[N][#C][/C][=Branch2][Ring1][O][=C][\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][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1],5.93878,0.388220473896,2.51281439574597
+220689,"CCc1nc2ccccc2n1C1CCN(C(=O)N[C@H]2CC(=O)N(C)C2)CC1
+",[C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][S],2.1759,0.904312337585,2.92465480698315
+242322,"CCOc1ccccc1/N=c1\scc(OC(C)=O)n1C(C)=O
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=C][\S][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][N][Ring1][=Branch2][C][Branch1][C][C][=O],2.7661,0.807691115572,2.8240981365058
+144775,"CCc1nc2n(n1)CCC[C@@H]2NC(=O)C1CCN(C(=O)OCC(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][C][C][C][N][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Ring1][=N],2.2962,0.851795099716,3.15355453883025
+52905,"O=C1CC[C@@H](C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)CN1
+",[O][=C][C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][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][N][Ring2][Ring1][=Branch1],1.9515,0.888431541904,3.62307609232734
+42632,"COc1ccc(-c2nnc3sc(-c4n[nH]cc4Br)nn23)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][=N][NH1][C][=C][Ring1][Branch1][Br][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C],3.0226,0.553429802304,2.87215654980942
+77275,"O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3
+",[O][=C][C][C][=C][Branch2][Ring1][Ring1][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][/N][=C][/C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][Ring2][Ring1][C],2.812,0.679148654659,2.68946843432795
+75537,"CC(=O)C[C@H]1CCCCN1C(=O)c1cn[nH]c1C
+",[C][C][=Branch1][C][=O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C],1.69192,0.893221638029,2.89683234306512
+110567,"C[C@H]1CN(C(=O)C2CC[NH+](Cc3ccc([S@](C)=O)cc3)CC2)C[C@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][Ring1][S][C][C@H1][Branch1][C][C][O][Ring2][Ring1][=Branch2],0.8547,0.857306386067,4.55085670611797
+12711,"COc1ccc(Cn2c(=S)[nH]c3cc(Cl)ccc3c2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=S][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring2],3.76939,0.720662436703,1.96737571450686
+11029,"O=C(Cc1ccccc1)N(CCCn1ccnc1)c1nc2c(F)cccc2s1
+",[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],4.2979,0.450293838592,2.36878146586341
+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
+41357,"CC[NH+]1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)CC1
+",[C][C][NH1+1][C][C][N][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][O][C][C][O][Ring1][O][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][S],0.7107,0.580905002843,4.03547662488084
+67981,"N#Cc1c(-c2ccc(Cl)cc2Cl)nn(-c2ccc(C(F)(F)F)cn2)c1N
+",[N][#C][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=Ring2][Ring1][#Branch1][N],4.71378,0.647932835563,2.55481952196637
+12694,"O=S(=O)(NCc1nnc2c3ccccc3c(-c3ccc(Cl)cc3)nn12)c1ccc(F)cc1
+",[O][=S][=Branch1][C][=O][Branch2][Ring2][Ring2][N][C][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.2155,0.401225476099,2.34997227751299
+63515,"O=C([O-])[C@H]1CCCCN1c1cc(-c2ccccc2)nc(-c2cccc(Cl)c2)n1
+",[O][=C][Branch1][C][O-1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],3.5728,0.661877396421,2.90684565831706
+80416,"COC[C@H](C)NC(=O)C(=O)Nc1ccc2nc(C)oc2c1
+",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2],1.22582,0.836151133037,2.7534222881685
+159876,"CC1(C)CCC[C@@H](C[NH+](CCO)C2CCCC2)[C@H]1O
+",[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][#C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][Branch1][C@H1][Ring1][P][O],0.9934,0.70747727007,4.97530849610344
+222853,"O=C(CCc1cccs1)NCCc1ccc2c(c1)OCCO2
+",[O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.8108,0.885245739329,2.07665495481989
+23759,"CCCC[C@@H](C(C)=O)C(=O)OC
+",[C][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C],1.5548,0.470844540159,2.57722775887806
+45862,"O=C(CCn1nnc(-c2ccc(Br)cc2)n1)Nc1ccc(F)cc1
+",[O][=C][Branch2][Ring1][#Branch1][C][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.2705,0.713949474471,2.02971240265223
+246087,"Cc1nc2ccccc2n1C[C@H](O)c1cc(F)ccc1F
+",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],3.35652,0.787173139243,2.57346012029547
+146124,"COc1cc(OC)cc([C@H]2CCN(C(=O)c3ccc(=O)n(C)n3)C2)c1
+",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=N][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][Ring1][#C][=C][Ring2][Ring1][#Branch1],1.4272,0.848139319974,2.72750529610699
+196459,"CC(C)[NH+]1C[C@H](C)[C@H](NCC(C)(C)[NH+]2CCC[C@@H](C)C2)C1
+",[C][C][Branch1][C][C][NH1+1][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][NH1+1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C],-0.019,0.670766103495,6.21429514930345
+2977,"O=C(COc1ccc(F)cc1)N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1
+",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C@@H1][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][C][Ring1][S],3.7222,0.648468836414,2.80192172993362
+245191,"Cc1ccccc1C(=O)Nc1ccc2c(=O)oc(-c3ccccc3C)[nH+]c2c1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C][Ring1][=C][=C][Ring2][Ring1][C],4.14324,0.565460697137,2.83672869850882
+195552,"CC[C@H](C)NC(=O)[C@H](Sc1nc2sc(C)c(C)c2c(=O)n1C)C(C)C
+",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch2][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][Branch1][C][C][C],3.64324,0.596684359622,3.30797227418009
+88343,"CC(C)[C@@H]([NH2+]Cc1cc(Cl)cs1)c1ccccc1
+",[C][C][Branch1][C][C][C@@H1][Branch1][=N][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8622,0.829058741162,3.8103212118434
+221256,"C[C@@H]1CN(C(=O)CC2(O)CCCCC2)CC[C@@H]1NC(=O)OC(C)(C)C
+",[C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][C][C@@H1][Ring1][S][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],2.8334,0.811071964764,3.33336935357129
+214022,"CC(=O)Nc1ccc(OC(=O)[C@H](NC(=O)c2cccs2)C(C)C)cc1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1],3.0665,0.605168869544,2.47916300274817
+71199,"Cc1ccnc(-c2ccc(NC(=O)NC[C@@H]3CCO[C@H]3C(C)C)cc2)n1
+",[C][C][=C][C][=N][C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=Branch2],3.63462,0.837097314913,3.25594062385721
+144972,"CCOC(=O)c1cnc([C@@H]2CSCCO2)nc1[O-]
+",[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C@@H1][C][S][C][C][O][Ring1][=Branch1][N][=C][Ring1][N][O-1],0.5314,0.754453146644,3.92262166433209
+148653,"FC(F)(F)c1ccnc(NCCc2nccc(-c3ccccc3)n2)n1
+",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][=N][Ring2][Ring1][Branch1],3.607,0.745944404941,2.37234162079203
+215267,"O=C(Cc1ccc2c(c1)CCCC2)NCCNS(=O)(=O)c1ccccc1
+",[O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2026,0.733988229752,2.01916856638674
+223095,"Cc1ccc(N(C)C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][NH1][N][=Ring1][N][C][=C][Ring2][Ring1][=Branch1],4.42422,0.710067984615,2.17872628184957
+5692,"O=C(C1CCCCC1)N1CCCC[C@@H]1c1nc([O-])c2c(n1)C[NH+](C1CCCCC1)CC2
+",[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][Branch1][C][O-1][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N],2.4578,0.805386311425,4.57509915181103
+238974,"C=C1C=C(C)[C@@H](C(=O)N2CC[C@]3(CCC[NH+](CC4CCCCC4)C3)C2)C(=O)N1
+",[C][=C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring1][C][C][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][C][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][O],1.6701,0.731215133817,5.36694368049766
+39658,"CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(N)=O
+",[C][C][Branch1][C][C][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][=O][O][C][C][Branch1][C][N][=O],0.7477,0.769667246172,2.56441873579842
+185929,"COc1ccc(COC(=O)NNC(=O)c2ccc(Cl)cc2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],2.9198,0.835509852937,1.72582711025194
+15978,"Cn1c(=O)c2c(nc(N/N=C\C(Br)=C/c3ccccc3)n2Cc2ccccc2)n(C)c1=O
+",[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][N][=C][Branch1][P][N][/N][=C][\C][Branch1][C][Br][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][=C][=O],3.3157,0.324175987151,2.66210121830464
+5566,"C[C@H]([NH2+][C@H](C)c1ccccc1)c1ccc(N2CCCS2(=O)=O)cc1
+",[C][C@H1][Branch1][=C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N],2.6121,0.902887341743,3.71484209785525
+163976,"O=C(C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
+",[O][=C][Branch2][Ring1][#C][C][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][NH1][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][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],2.8147,0.424557935216,2.6361588320201
+52987,"CCCOc1cccc(NC(=O)Nc2cnn(CCC)c2)c1
+",[C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Ring2][C][C][C][C][=Ring1][Branch2][=C][Ring2][Ring1][C],3.7259,0.795332216194,2.01974533520873
+215671,"Cc1ccc(C)c(NC(=O)c2n[nH]c(C)c2[N+](=O)[O-])c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],2.49546,0.662038821339,2.25092092359657
+63618,"CCC1([C@H](O)c2cc(Br)ccc2OC)CCCC1
+",[C][C][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][C][Ring1][S],4.4615,0.850497396892,3.08973418921897
+53501,"CC[NH+](CC)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
+",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][O][Ring1][#C],2.1801,0.923084172678,3.24079163104225
+175258,"CC[C@H]1CN(C)c2ccccc2CN1S(=O)(=O)c1c[nH]c2ncccc12
+",[C][C][C@H1][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],2.9822,0.761821600572,3.09839846474892
+75944,"CCc1cccc2c(/C=C3/C(=O)Nc4ccccc43)cn(CC(=O)N3CCOCC3)c12
+",[C][C][C][=C][C][=C][C][C][Branch2][Ring1][C][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=N][=Ring2][Ring1][=Branch2],3.5552,0.64719519906,2.56186062667932
+137157,"C[NH2+][C@]1(CO)CCC[C@@H]1CCOc1ccc(C)cc1
+",[C][NH2+1][C@][Branch1][Ring1][C][O][C][C][C][C@@H1][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.48832,0.825459373874,3.879204014162
+213104,"Cc1cc(F)ccc1-n1ncc(Br)c1N
+",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][N],2.66452,0.861965111955,2.32038940398215
+212248,"CCNC(=O)C1CN(C(=O)C(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)C1
+",[C][C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][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][Ring2][Ring1][Branch1],1.0335,0.713387286029,2.61804379065543
+193684,"CCN(C(=O)CS(=O)(=O)NC)[C@H](C)c1cccc(OC)c1
+",[C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],1.1539,0.829440538678,2.84165630673614
+39465,"CCOc1ccc(NC(=S)N/N=C2\C3CN4CCN(C3)CC2(CC)C4)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=S][N][/N][=C][\C][C][N][C][C][N][Branch1][Ring2][C][Ring1][#Branch1][C][C][Ring1][#Branch2][Branch1][Ring1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2],2.3851,0.598015142819,4.05259212168789
+116940,"Cc1ccc(OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c([N+](=O)[O-])n1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][=Branch1],2.61792,0.662237630311,3.28162503569167
+7188,"C[C@H]1CCC[C@H](NC(=O)N2CCCC[C@@H]2C)C1
+",[C][C@H1][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][S],3.1491,0.73726282304,3.05427080060235
+119778,"C[C@H]1CCC[C@H](NC(=O)COC(=O)c2cccc3ccccc23)[C@@H]1C
+",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@@H1][Ring2][Ring1][#Branch1][C],3.9375,0.829580880787,2.88311761636856
+62360,"c1ccc(-c2nccc([C@@H]3CCCN3c3ncccn3)n2)cc1
+",[C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][=C][C][Branch1][S][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1],3.2751,0.730547312947,2.76440939907714
+139459,"S=c1oc(-c2cccs2)nn1C[NH+]1CCCSCC1
+",[S][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][NH1+1][C][C][C][S][C][C][Ring1][#Branch1],1.91339,0.883341442226,4.56572866279553
+196646,"Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)c3ccccc3)c2=O)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C],4.08992,0.402827711077,2.26947535442349
+75187,"[NH3+]C1CC(CNC(=O)c2cccc(C(F)(F)F)c2F)C1
+",[NH3+1][C][C][C][Branch2][Ring1][#Branch2][C][N][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][Ring1],1.5948,0.823746136372,2.91643480845385
+241405,"O=[S@]1N/C(=C/c2ccc(Cl)cc2)NO1
+",[O][=S@][N][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][O][Ring1][=N],1.3415,0.774143302959,3.91811211814996
+147912,"CC[NH2+][C@@H](Cc1ccc(Cl)s1)C1([NH+]2CCCC2)CCCC1
+",[C][C][NH2+1][C@@H1][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][#Branch2],1.8874,0.800521510419,5.12950482502114
+184180,"C[C@@H]([NH2+]CCOc1ccc(C#N)cc1)c1ccc(N2CCC(O)CC2)cc1
+",[C][C@@H1][Branch1][P][NH2+1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=N],2.22278,0.739159933219,3.35084027536093
+110697,"O=C1/C(=C\c2ccncc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21
+",[O][=C][/C][=Branch1][#Branch2][=C][\C][=C][C][=N][C][=C][Ring1][=Branch1][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][Ring2][Ring1][#Branch2],3.5099,0.641325539437,2.46449223402737
+25745,"CCOC(=O)C1=C(C)NC2=NC(SC)=NC(=O)[C@@H]2[C@@H]1c1ccccn1
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][Branch1][Ring1][S][C][=N][C][=Branch1][C][=O][C@@H1][Ring1][=Branch2][C@@H1][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1],1.8794,0.834728311756,3.91978352293134
+193995,"CC(C)Oc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1
+",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C],-0.5527,0.702686587803,3.4255829199882
+228383,"Cc1csc(N2CCN(CC(=O)NCc3ccccn3)CC2)n1
+",[C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][P][=N][Ring2][Ring1][=Branch1],1.28492,0.904634723504,2.15743391763514
+222034,"CS[C@H](CO)[C@@H](C)NC(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1
+",[C][S][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1],2.6684,0.66136679709,3.97947930560477
+190077,"CC[C@H](C)C(=O)Nc1cnn(CC[NH+](C)C)c1
+",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=Ring1][#Branch2],0.0122,0.755646830923,3.85324089021811
+132873,"O=C1C(=Cc2ccco2)C(=O)c2ccccc21
+",[O][=C][C][=Branch1][=Branch2][=C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],2.7422,0.549478262254,2.10635009832407
+66119,"COc1ccc(Cl)c(NC(=O)C[C@H](NC(C)=O)c2ccc(Cl)cc2)c1
+",[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1],4.208,0.756690669878,2.34319979204583
+245131,"C[C@H](Cc1cccs1)N(C)C(=O)Nc1ccc(-c2csnn2)cc1
+",[C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O],4.3615,0.705965842472,2.95908771437426
+136419,"CCOCc1ccc(CNC(=O)c2[nH]nc(C3CC3)c2Cl)cc1
+",[C][C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring1],3.407,0.799234164311,2.43287350078448
+152024,"Cc1cccc([C@H]2Nc3c(ccc(C)c3C)[C@H]3C=CC[C@@H]32)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C@H1][N][C][=C][Branch1][O][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C@H1][C][=C][C][C@@H1][Ring1][Branch1][Ring1][#C][=C][Ring2][Ring1][Branch1],5.43836,0.66835190013,3.34394488364086
+44985,"CN(Cc1ccccc1)C(=O)[C@@H]1CSc2nccc(=O)n2C1
+",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O],1.6238,0.814834073956,3.04569455997425
+22566,"CSCc1noc(CCC(=O)Nc2nc3c(cc2C#N)CCC3)n1
+",[C][S][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][C][C][C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1],2.25928,0.859215346108,2.78776123208366
+32022,"Cc1ccc(C(=O)Nc2cc(C#N)ccc2Cl)s1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Cl][S][Ring1][P],3.8339,0.877770164111,2.03637696445345
+173369,"C[C@@H](OC(=O)c1scnc1C1CC1)c1cccc(F)c1
+",[C][C@@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.0776,0.767305054079,3.0102438663108
+243621,"C[C@H]1CCC[C@@](C(=O)Cc2ccc(F)cc2)([NH+](C)C)C1
+",[C][C@H1][C][C][C][C@@][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][Ring1],2.0307,0.898244767653,3.94521879143684
+167640,"Cc1nccn1Cc1cccc(CNC(=O)N2CCOCC2)c1
+",[C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S],1.78162,0.942437875609,2.15622496241126
+81504,"Cc1cn2c(=O)c(C(=O)N(C)Cc3ccc(F)cc3F)cnc2s1
+",[C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][N][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1],2.61482,0.728199818998,2.55707336343058
+136792,"Cc1c(F)cccc1NC(=O)c1ccc(N2CC[NH+](C(C)C)CC2)cc1
+",[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring1][#C],2.49972,0.882185820485,2.98578460010644
+203215,"Cc1nc(CCNC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cs1
+",[C][C][=N][C][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][=Branch2][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][N][=O][=C][S][Ring2][Ring1][Branch2],1.61092,0.783508499824,3.64552681363092
+9031,"CC1CCN(C(=O)c2ccc(NC[C@@H](C)C[C@@H](C)O)nc2)CC1
+",[C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O][N][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1],2.7726,0.841131106941,3.06906679873952
+184628,"CC1(C)CCC(NC(=O)C[C@H](O)c2cccc(F)c2)CC1
+",[C][C][Branch1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],3.3342,0.877973055419,2.74589045792978
+185428,"O=C1CN(C(=O)NCCn2cccc2)CCN1
+",[O][=C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][C][N][Ring1][S],-0.3705,0.779153332107,2.54028008262549
+148561,"Cc1ccccc1N1C[C@H](C(=O)Nc2cccc(-n3nnnc3C)c2)CC1=O
+",[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][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=O],2.27074,0.755490034922,2.66665292327433
+51055,"COc1ccc([C@@H](C#N)NC(=O)c2ccc3cc[nH]c3c2)c(OC)c1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1],3.17978,0.738679872559,2.79456405790857
+162203,"CC(C)(C)[C@@H](C#N)NC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
+",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=Branch1][C][=S][NH1][C][Ring1][O][=Ring1][=Branch1],3.03267,0.737310789435,3.58769202102186
+88149,"COc1ncccc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
+",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C],2.5764,0.835557984422,3.30195071209164
+179982,"OCC1(C[NH+]2CCC[C@@H]2CC2CCCCC2)COC1
+",[O][C][C][Branch2][Ring1][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][O][C][Ring1][P],1.013,0.791199348018,4.70291445705244
+66342,"CNC(=O)c1cccc(C[S@](=O)[C@H](C)c2ccccc2F)c1
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][S@][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C],3.1952,0.906123186759,3.10995757872798
+81607,"O=C(N[C@@H]1C[C@H]2CCCc3cccc1c32)N1CCO[C@H](c2nccs2)C1
+",[O][=C][Branch2][Ring1][Ring2][N][C@@H1][C][C@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][O][C@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O],3.7909,0.849784807664,3.82536290402965
+138834,"O=C(CN1CCC[NH+](Cc2ccccc2)CC1)Nc1ccc(F)cc1F
+",[O][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],1.6941,0.858407265981,3.41129871422917
+37964,"CCCc1cc(C(=O)NOCC)sc1C
+",[C][C][C][C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][O][C][C][S][C][=Ring1][O][C],2.69032,0.782000860539,2.5071537567026
+88288,"CCc1noc(CCCC(=O)N2C[C@H](C)S[C@H](C)C2)n1
+",[C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][S][C@H1][Branch1][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][C],2.3071,0.835712887317,3.44104247775053
+127807,"COc1ccc(C)cc1NC(=O)c1nnn(-c2ccc(F)cc2)n1
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N],2.37072,0.795942599473,2.23572579041536
+20985,"COc1nccnc1N1CCC[C@@H](N2CCCC2=O)C1
+",[C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][N],1.0764,0.837498829333,2.90041462227897
+108536,"COc1cc(Cl)ccc1C(=O)NNC(=O)CC(C)(C)C
+",[C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C],2.5458,0.841213443626,2.03464380700247
+158296,"Cc1cc(C[C@@H](C)NC(=O)C2(Oc3cccnc3C)CC[NH2+]CC2)[nH]n1
+",[C][C][C][=C][Branch2][Ring1][#C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][NH2+1][C][C][Ring1][=C][NH1][N][=Ring2][Ring1][=Branch2],0.64374,0.718947409602,4.35552819447865
+115217,"Cc1ccccc1CCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C],3.40802,0.816416618448,2.07498217485577
+120932,"C[C@H]1CN(C(=O)[C@@H]2COc3ccccc32)C[C@H](c2ccccc2)O1
+",[C][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1],3.1512,0.840327393026,3.24707323154302
+58662,"CNC(=O)c1cccc(NC(=O)NCC(C)(C)c2cccc(C)c2)c1C
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C],3.76234,0.743292892332,2.12830922944199
+35104,"Cc1ccc(S(=O)(=O)C2(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)CCC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][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][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O],3.29752,0.816977821099,2.833411207298
+183735,"CC1(C(=O)NCCc2ccccc2)CCCC1
+",[C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][S],2.9256,0.840371271419,1.90771147979974
+9277,"CC(=O)Nc1ccc(C)c(NC(=O)[C@H](C[NH3+])CC(C)C)c1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][NH3+1][C][C][Branch1][C][C][C][=C][Ring1][P],1.79612,0.751726094523,2.98509504299988
+42966,"Nc1nnc(CCNc2nccc(C3CCCC3)n2)s1
+",[N][C][=N][N][=C][Branch2][Ring1][Branch1][C][C][N][C][=N][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][O][S][Ring2][Ring1][Ring1],2.2225,0.879611635956,2.64272805093251
+174830,"Cn1cc([C@H]2CCC[NH+]2Cc2noc(C3CC3)n2)cn1
+",[C][N][C][=C][Branch2][Ring1][#Branch1][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1],0.6005,0.903352731874,4.72348501280168
+176651,"CCC(=O)N1CCN(c2ccccc2NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
+",[C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][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][C][Ring2][Ring1][#Branch2],4.2902,0.756843518342,3.48357202282679
+140252,"O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)NC1CC[NH+](Cc2ccccc2)CC1
+",[O][=C][Branch2][Ring1][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][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],1.9133,0.416101568922,3.20528340011532
+122476,"C[C@H]1C[C@@H](C)C[NH+](CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)C1
+",[C][C@H1][C][C@@H1][Branch1][C][C][C][NH1+1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2],2.249,0.868206228868,4.26230091196766
+129115,"COC[C@H](NC(=O)c1cnc2c(cnn2CC(C)C)c1)C(N)=O
+",[C][O][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][C][Branch1][C][N][=O],0.3174,0.780427300778,2.9875307559811
+131032,"Cc1n[nH]c2ncc(C(=O)Nc3nnc(C4CC4)s3)cc12
+",[C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][Ring1][P],2.24752,0.774768700328,2.63429746658602
+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
+234660,"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(O)c(Cl)c1)CC3
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][C],3.512,0.647089239861,2.30915814807284
+235868,"Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CC[NH2+]CC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],1.56502,0.625777220465,2.89604985691402
+40137,"CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1ccccc1
+",[C][C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6814,0.796160237826,2.14230474788233
+43945,"O=C(Nc1ccc2c(c1)COC2)c1ccn(-c2ccc(Cl)c(Cl)c2)n1
+",[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][=C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring1][=N],4.4616,0.704628438203,2.34726085156126
+197009,"COc1ccc(-c2ncc([C@@H]3C[C@H]4CN(c5ccccc5)C(=O)[C@]45CCCN35)cn2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][N][C][=N][C][=C][Branch2][Ring1][S][C@@H1][C][C@H1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@][Ring1][N][C][C][C][N][Ring2][Ring1][C][Ring1][Branch1][C][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],4.0946,0.605332433625,4.01254689623421
+40219,"CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2c(F)cccc2F)C1
+",[C][C][S@@][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring2],2.0993,0.812932072974,3.58696202275181
+40864,"Cc1nc(C)c(C(=O)Nc2ccccc2)s1
+",[C][C][=N][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C],3.01224,0.85521804998,1.67751155227141
+108749,"CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)nnc1-c1ccco1
+",[C][C][N][C][Branch2][Ring1][=Branch2][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1],4.4102,0.456572821763,2.82684702192148
+11191,"O=c1[nH]c(=S)[nH]c([O-])c1/C=N/CCCN1CCOCC1
+",[O][=C][NH1][C][=Branch1][C][=S][NH1][C][Branch1][C][O-1][=C][Ring1][Branch2][/C][=N][/C][C][C][N][C][C][O][C][C][Ring1][=Branch1],-0.35271,0.455589155084,3.35126316381249
+113230,"NC(=O)[C@@H](N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1
+",[N][C][=Branch1][C][=O][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][C][Br][C][=C][Ring1][#Branch1],2.3706,0.826650791751,2.92930499378285
+16580,"CCC(=O)N(C)c1ccccc1C(=O)Nc1ccc2c(c1)OCCO2
+",[C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.0829,0.917310808259,2.12527160454067
+83280,"O=C([O-])c1ccc(Cn2ccnc2C[NH2+]C2CC2)cc1
+",[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][S][C][N][C][=C][N][=C][Ring1][Branch1][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring1][P],-0.4793,0.800996386168,3.55770203020925
+34802,"C[NH+]1CCc2nc(C3CCN(C(=O)c4cc[nH]n4)CC3)ncc2C1
+",[C][NH1+1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1],-0.2097,0.826418024404,4.32082466611817
+39281,"COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)cc2c1
+",[C][O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][P][C@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],3.2444,0.452635854204,3.42126388075068
+120150,"CCc1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c1
+",[C][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Ring1][S][=O][=C][Ring2][Ring1][O],3.1434,0.758404174679,2.68417643521732
+107145,"COc1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C@@H1][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C@@H1][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][Ring1][C][#N][C][#N][C][=C][Ring2][Ring1][=C][O][C],4.44686,0.599129675654,3.7862466450637
+127114,"O=[N+]([O-])c1c(NC[C@H]2CCCO2)ncnc1N1CCN(c2cccc[nH+]2)CC1
+",[O][=N+1][Branch1][C][O-1][C][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N],1.1164,0.5882445981,3.7760093022612
+247367,"Cn1nnnc1SCC(=O)Nc1ccccc1C(=O)c1ccccc1
+",[C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1719,0.541265880128,1.9692396977151
+129563,"CO[C@H](C)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
+",[C][O][C@H1][Branch1][C][C][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],1.2224,0.751389308344,2.90945401621207
+53909,"CCc1ccc([C@@H]2CCCCCN2C(=O)C2CC2)o1
+",[C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][Ring1][P],3.6957,0.808012642429,2.70434688623875
+5439,"Cc1csc([C@H](NC(=O)N[C@H](C)c2nc(C(C)(C)C)no2)C2CC2)n1
+",[C][C][=C][S][C][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][N][N][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][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch2],3.64352,0.823526776043,3.57316030379753
+74391,"COc1ccccc1[C@H](NC(=O)N1CCCC[C@H]1C(C)C)c1ccccn1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],4.3997,0.81578019087,3.07984909774357
+75451,"COc1ccc(C2(O)C[C@@H]3CC[C@H](C2)[NH+]3Cc2cc(OC)c(O)cc2Cl)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][C][O][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][Cl][C][=C][Ring2][Ring1][#Branch2],2.6603,0.713872924742,5.1926359481458
+205573,"CCCC[C@H](NC(=O)CC1([NH3+])CCC1)C(=O)[O-]
+",[C][C][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],-1.034,0.627393203591,4.04772042199068
+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
+107363,"COc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(c4ccc(O)cc4)CC3)C2=O)cc1Cl
+",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][=Branch1][NH1+1][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][Cl],2.1486,0.753134715867,3.75061733578017
+215883,"COC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)COc2ccccc2)C1
+",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S],1.4551,0.827772195245,2.66285408880548
+79435,"O=C1CS(=O)(=O)[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
+",[O][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.4536,0.810617176497,2.8294443347896
+143911,"C[C@H]1C[C@@H]1C(=O)Nc1sc2c(c1C#N)CCC2
+",[C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][Ring1][Branch2],2.70298,0.867976990779,3.06828782814634
+246278,"O=S(=O)(Cc1ccccc1)N(C[C@@H]1CCCO1)[C@@H]1CCSC1
+",[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@@H1][C][C][S][C][Ring1][Branch1],2.5029,0.796562322081,3.2799434117986
+128921,"COc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)NC2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=C][/N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1],3.9195,0.827387156149,2.43294592681999
+65387,"Cc1nc2ccccc2n1CCSc1ccccc1
+",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1],4.13702,0.636539431629,1.88080910835968
+178820,"CCC/C(=N\CCC1=c2cc(C)ccc2=[NH+][C@@H]1C)C1=C([O-])CCCC1=O
+",[C][C][C][/C][=Branch2][Ring1][Branch1][=N][\C][C][C][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=NH1+1][C@@H1][Ring1][#Branch2][C][C][=C][Branch1][C][O-1][C][C][C][C][Ring1][#Branch1][=O],0.24662,0.763939992628,4.63147755511432
+68734,"C[C@@H]([NH2+]C[C@@H]1CNc2c(C(N)=O)cnn2C1)c1cccc2ccccc12
+",[C][C@@H1][Branch2][Ring1][#Branch1][NH2+1][C][C@@H1][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][N][Ring1][Branch2][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.5015,0.657641380874,4.20811799599858
+194999,"Cc1ccccc1[C@H](NC(=O)N1CCN([C@@H]2CCC[NH+](C)C2)CC1)C(C)(C)C
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C@@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C],2.08652,0.837242795396,4.22202847940079
+210792,"COc1ccc(C[NH+]2CC[C@@H](c3ccccc3OC)C2)cc1O
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C@@H1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][O],1.9818,0.891501335727,3.87556500678148
+41890,"CC(=O)c1ccc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1C
+",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring1][C],3.54484,0.671766665959,2.33604473575299
+166294,"C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCCCc2ccccc2)C1=O
+",[C][C@@][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N][=O],3.3558,0.45022145772,2.55624428532556
+205659,"CCOC(=O)Nc1cccc(NC(=O)C#Cc2ccccc2)c1C
+",[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C],3.55362,0.828926097134,2.2158260166597
+20394,"CCc1c(Cl)cc(N)c(O)c1Cl
+",[C][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][N][C][Branch1][C][O][=C][Ring1][=Branch2][Cl],2.8436,0.543783083747,2.59680756637062
+216011,"Cc1nnc(S[C@@H](C(=O)N2CCCc3ccccc32)C(C)C)s1
+",[C][C][=N][N][=C][Branch2][Ring1][=N][S][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][C][S][Ring2][Ring1][=Branch1],3.94262,0.759307169802,2.9850527847216
+182244,"CCn1nc(C)c(NCc2cnc(-c3ccccn3)s2)c1C
+",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][=C][Ring2][Ring1][Ring1][C],3.65044,0.760270367066,2.52315192861533
+208001,"Cc1ccc(F)cc1NC(=O)[C@H](C)S(=O)(=O)CC(F)(F)F
+",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F],2.43822,0.863922033491,2.83542617853102
+245879,"CC(=O)C1=C(C)C(C(=O)N2CCC[C@@H]2c2cccc(Br)c2)=N[C@H]1C
+",[C][C][=Branch1][C][=O][C][=C][Branch1][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][Br][=C][Ring1][#Branch1][=N][C@H1][Ring2][Ring1][Ring2][C],3.8612,0.763257001985,3.52298531052494
+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
+19899,"C[C@H](O)CN1CCN(C(=O)C[C@H](NC(N)=O)c2cccs2)CC1
+",[C][C@H1][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Ring1],0.3726,0.71212172444,3.08823074104721
+25049,"CCONC(=O)c1cc(Br)ccc1F
+",[C][C][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F],2.2695,0.850112689221,2.12161337921441
+80992,"CCOC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(F)c1
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][C][=Branch1][C][=O][N][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.53,0.586376172097,3.9272291945862
+34410,"O=C1CCCC[C@H]1[C@@](O)(C(=O)c1ccccc1)c1ccccc1
+",[O][=C][C][C][C][C][C@H1][Ring1][=Branch1][C@@][Branch1][C][O][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.5164,0.859170743004,3.00603074104721
+4931,"Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2],3.33922,0.750333485454,2.07043072023289
+229785,"C[C@@H](C[NH2+][C@H]1CCCc2c1cnn2C)c1nc(-c2ccccc2)no1
+",[C][C@@H1][Branch1][P][C][NH2+1][C@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],2.2146,0.776113173079,4.01347792606246
+147254,"O=C([O-])[C@H]1CSCN1C(=O)Nc1ccc(F)cc1F
+",[O][=C][Branch1][C][O-1][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],0.6215,0.881278628717,3.21070733988766
+149882,"Cc1ccc([C@]23CCC(=O)N2[C@H](C(=O)Nc2ccc4c(C)cc(=O)oc4c2)CS3)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][=N][C@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][C][S][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],3.93914,0.610533613295,3.38077124510235
+178625,"O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)[C@@H]1Cc2ccccc2O1
+",[O][=C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][S][Ring1][=N][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],4.0305,0.741369005761,2.63581007632677
+135843,"CCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1
+",[C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0981,0.600786994124,2.10363240006657
+111786,"CON(C)C(=O)CN1CCN([C@@H](C)c2ccc(Cl)cc2)CC1
+",[C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C],2.0384,0.779905254426,2.63241583542011
+114412,"CCc1nnsc1C(=O)N1CC[C@]2(CCCN(C3CCCCC3)C2=O)C1
+",[C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=O][C][Ring1][P],2.8879,0.806984427858,3.63083870822546
+1845,"COc1ccc(OCc2nc(C)no2)c(/C=C/C(=O)[O-])c1
+",[C][O][C][=C][C][=C][Branch1][=N][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],0.72872,0.735157340723,2.70601076515186
+164175,"CCOc1ccc(NC(=O)CN2CC[NH+]([C@@H]3CC[C@H](CC)C3)CC2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][N][C@@H1][C][C][C@H1][Branch1][Ring1][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],1.803,0.784964940178,3.8831949190755
+27346,"Cc1nc(-c2ccc(N3CCN(C(=O)COc4ccc(F)cc4)CC3)[nH+]c2)no1
+",[C][C][=N][C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][NH1+1][=C][Ring2][Ring1][#Branch1][=N][O][Ring2][Ring1][N],1.72582,0.655702869044,3.02382206437837
+205083,"O=C(COc1ccc(Cl)c(Cl)c1)Nc1cc([N+](=O)[O-])ccc1F
+",[O][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][F],4.0582,0.621272300149,1.89804526747933
+147032,"C[C@@H]1CC[C@H](C(C)(C)c2cc(Br)ccc2F)C(=O)C1
+",[C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Ring2][Ring1][C],4.8711,0.724341721975,3.41539783014993
+16480,"CCOC(=O)NC1=c2c(OC)cccc2=[NH+][C@H]1C(=O)OC
+",[C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][C][Ring1][Branch2][=NH1+1][C@H1][Ring1][O][C][=Branch1][C][=O][O][C],-2.1951,0.653149139362,3.96669868074145
+58141,"COC(=O)c1ccccc1C(=O)N(C)[C@H](C)Cc1cc(C)ccn1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1],2.87982,0.786611590783,2.66997783295133
+7965,"COc1ccc(CCn2c(C)cc(-c3csc(CC(=O)N4CCOCC4)n3)c2C)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C][=C][Ring2][Ring1][Ring2][C][C][=C][Ring2][Ring1][=N],3.88104,0.542468995852,2.44275141319618
+115426,"O=C(C[n+]1cccc(C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)c1)c1ccccc1
+",[O][=C][Branch2][Ring2][Ring2][C][N+1][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5291,0.21995749701,2.43528104756386
+60725,"C[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccc(-c2ccncc2)cc1
+",[C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N],4.6977,0.670506824651,2.27041809884456
+57994,"CC(=O)NCc1ccc(-c2noc(/C=C/c3ccc(C)o3)n2)s1
+",[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][/C][=C][/C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring1][=N][S][Ring2][Ring1][C],3.50602,0.756944810493,2.76376284989691
+224544,"CC(C)[NH+]1CCCC[C@@H]1c1cncc(N2CCC(O)CC2)n1
+",[C][C][Branch1][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring1][=N],0.956,0.885879563408,4.43119894064475
+15908,"CCc1nc(CN2CCC[C@H]([NH+](C)Cc3nc(C)c(C)o3)C2)no1
+",[C][C][C][=N][C][Branch2][Ring1][#C][C][N][C][C][C][C@H1][Branch2][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1],0.91614,0.859415214121,4.36577015215389
+104838,"O=C(CSc1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1
+",[O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],5.0611,0.725346224234,1.82391412267134
+155947,"COc1ccc([N-]S(=O)(=O)c2cccc3nsnc23)cc1OCc1cn2ccccc2n1
+",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],4.3207,0.336621276125,3.32474735033638
+166345,"CC(C)N(Cc1cccs1)C(=O)c1ccc(C[NH3+])o1
+",[C][C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1],2.1338,0.914463564956,2.97163210753032
+200381,"Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2F)c(O)c1
+",[C][C][=C][C][=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][Branch1][C][O][=C][Ring2][Ring1][Ring2],3.58192,0.825907100615,2.72009052070894
+213409,"O=C(NCc1ccc(C(=O)N2CCCC2)cc1)[C@@H](O)c1ccccc1
+",[O][=C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2724,0.880363353744,2.26666007632677
+17926,"C[C@H]1Cc2ccccc2N1Cc1occc1C(=O)Nc1cccc(CN2CCCCC2=O)c1
+",[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=C],4.9956,0.558220206851,2.93602200093286
+31945,"O=C([O-])[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)CCO3)C1
+",[O][=C][Branch1][C][O-1][C@@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][C],0.1525,0.814338620334,3.00472822981307
+19811,"CCOc1ccc([C@H]2CCCN2C(=O)CNC(=O)NC)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][Ring2][Ring1][Ring1],1.6778,0.876309770812,2.49068796656765
+208907,"Cc1cnc(S(=O)(=O)[C@@H](C)c2cccc(C)c2)nc1
+",[C][C][=C][N][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][C],2.62834,0.805934304887,2.98605615645571
+117557,"CC(C(=O)N1CCOC[C@@H]1CC(=O)c1ccco1)=C1CCCC1
+",[C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][C][C][C][Ring1][Branch1],2.9703,0.626431502412,3.42477361312396
+61358,"Cc1cccc(-c2cc(-c3cccc(C)c3)on2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][N][=Ring1][N][=C][Ring2][Ring1][C],4.62544,0.632392538885,1.85565761485319
+226176,"CCn1c([C@@H]2CCC[NH+](Cc3ccc(C(=O)[O-])cc3)C2)nn(C)c1=O
+",[C][C][N][C][Branch2][Ring1][O][C@@H1][C][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][S][=N][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O],-1.0723,0.787307397813,4.6176474789753
+17325,"COc1ccc(CCCNC(=O)NC[C@@H]2CCCO2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],2.106,0.759732255965,2.32062865856464
+184292,"O=C(N[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cc2c(s1)SCC2
+",[O][=C][Branch2][Ring1][=Branch2][N][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][S][C][C][Ring1][=Branch1],3.9262,0.79119179296,3.00452932151662
+100042,"C[C@H]1C[C@@H](N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)C(=O)O1
+",[C][C@H1][C][C@@H1][Branch2][Ring1][O][N][C][C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Ring1][S][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1],2.0895,0.858623895357,3.38464319291906
+84500,"Nc1c(Nc2ccc(Cl)cn2)ncnc1Nc1ccccc1C(F)(F)F
+",[N][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][N][=C][N][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],4.6132,0.584954880996,2.3865192681781
+140508,"CCc1nn(C)cc1CNC(=O)N1c2ccccc2C[C@H]1C
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C],2.6433,0.943505539192,2.94260409559991
+12289,"Cc1cc(NC(=O)C(=O)N(C)Cc2ccncc2)c2ncccc2c1
+",[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],2.53532,0.745726949142,2.34634592740091
+172759,"CCOC(=O)c1ccoc1CSc1nc2c(c(C)c1C#N)CCC2
+",[C][C][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][S][C][=N][C][=C][Branch1][#Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][#N][C][C][C][Ring1][#Branch2],3.8124,0.588653690483,2.78660723837916
+234977,"C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
+",[C][C@][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=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][O][Ring1][=Branch1][C][Ring2][Ring1][N][=O],1.5497,0.740460288654,2.80821967968617
+31274,"COCCCNC(=O)c1nnc(C(=O)Nc2ccc(F)cc2)s1
+",[C][O][C][C][C][N][C][=Branch1][C][=O][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],1.6958,0.755593604706,2.14625385581407
+219808,"CCc1onc(C)c1NC(=O)c1cc(=O)[nH]c2cc(F)ccc12
+",[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][N][Ring1][#Branch1],2.77832,0.773087613992,2.54391549412768
+46462,"Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)Cc1nc2ccccc2s1
+",[C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],4.65252,0.653416985757,2.41623141254058
+125686,"N#Cc1cc2c(N)c(C(=O)Nc3cccnc3Cl)sc2nc1N
+",[N][#C][C][=C][C][C][Branch1][C][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][S][C][=Ring1][S][N][=C][Ring2][Ring1][Ring2][N],2.63308,0.610248126392,2.57581140758922
+196473,"O=C1c2ccccc2C(=O)N1CCCC(=O)N1CCCc2ccccc21
+",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.0422,0.789180659823,2.03935810484828
+61109,"C[C@@H]1CCN(C(=O)COc2cccc(NC(=O)c3ccco3)c2)C[C@@H]1O
+",[C][C@@H1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][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][Branch2][O],2.14,0.857397528542,2.9159090230256
+203948,"C[C@@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)[NH+](C)C
+",[C][C@@H1][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][N][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C],2.79018,0.540236592841,3.53798679585939
+221532,"CCOc1cccc2cc([C@H](C)NC(=O)Nc3ccc(C(=O)NC)cc3)oc12
+",[C][C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring1][#Branch2][O][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1],4.0738,0.577774613966,2.60430185219351
+159278,"C[C@H](C(=O)Nc1ccc(F)c(F)c1)[NH+]1CCc2sccc2C1
+",[C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][NH1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],1.9945,0.894495750511,4.08592474709636
+62522,"C[C@H](C[C@@H]1CCCC[NH2+]1)Nc1ccc(Cl)c([N+](=O)[O-])c1
+",[C][C@H1][Branch1][#Branch2][C][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],2.5546,0.646735810012,4.13874275247581
+147171,"COc1ccc(CNC(=O)C2C[C@H](C)O[C@H](C)C2)cn1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=N][Ring2][Ring1][C],1.91,0.919152861878,3.22555105810927
+209627,"O=C1c2ccccc2-c2nn(C[C@H](O)COCc3ccc4c(c3)OCO4)c3cccc1c23
+",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][Ring2][Ring1][=C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],3.5541,0.434760899573,3.00435188369173
+20727,"CCCOc1c(Cl)cc(C[NH+]2CCN(C3CC3)C(=O)C2)cc1OC
+",[C][C][C][O][C][=C][Branch1][C][Cl][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][Ring2][Ring1][C][O][C],1.5269,0.815688297424,3.86796090361202
+110943,"Cc1cccnc1Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
+",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S][=O],4.01582,0.54014711231,2.28835700540741
+207683,"CCC[C@H](C)[NH2+][C@H](CO)c1ccc(CC)cc1
+",[C][C][C][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2],2.0344,0.750146039558,3.89278504582228
+207706,"Cc1ccc([C@@H](O)Cc2cccc(F)c2)c(F)c1
+",[C][C][=C][C][=C][Branch1][P][C@@H1][Branch1][C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][P],3.54932,0.859354831846,2.31340526614204
+175263,"CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][/C][=C][/C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C],4.0077,0.660744898903,2.02439507931811
+127107,"O=C(Nc1cccc(N2CCCNC2=O)c1)[C@@H]1CSc2ccccc21
+",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][=C][Ring1][=N][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.4343,0.870114382063,2.94574672016239
+232356,"CNc1cc([C@H]2CCN2S(=O)(=O)c2ccccc2)nc(C)n1
+",[C][N][C][=C][C][Branch2][Ring1][=Branch1][C@H1][C][C][N][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring2],1.96242,0.937634080677,2.89451327674135
+138633,"CCOC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C
+",[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][=N][=C][Ring1][P][C],3.71032,0.509293525084,2.07731515817014
+76482,"CCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1OC
+",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C],3.15292,0.828119410868,1.85463490189212
+211623,"Cc1nc2c(c(C)c1CCC(=O)NCc1ccc(=O)[nH]c1)c(=O)[nH]n2C
+",[C][C][=N][C][=C][Branch2][Ring1][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][=Branch1][C][=O][NH1][N][Ring2][Ring1][=Branch1][C],0.81574,0.638728391758,2.79264872023289
+1997,"C[C@H](CCc1ccc(F)c(F)c1)NC(=O)Cc1ccc[nH]1
+",[C][C@H1][Branch1][P][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1],2.9729,0.836182467014,2.77192713463706
+35016,"Cc1csc(NC(=O)CN2CCN(Cc3cccs3)CC2)n1
+",[C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][=N][Ring2][Ring1][Branch1],2.26932,0.911752415029,2.11241278026368
+247862,"Cc1ccc(N[C@@H]2CCCc3c2cnn3C)c(Br)c1
+",[C][C][=C][C][=C][Branch1][S][N][C@@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][Branch1][C][Br][=C][Ring2][Ring1][C],3.98052,0.875320243362,2.85244945034131
+104045,"COCC[NH+](C)CCNC(=O)N1CCc2cc(Cl)cc(Cl)c2C1
+",[C][O][C][C][NH1+1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][N],1.2222,0.810259443799,3.89771928620088
+202456,"O=C(c1ccc2c(c1)sc1nc(-c3ccccc3)cn12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
+",[O][=C][Branch2][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][Ring1][#C][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S],4.9027,0.338949714562,2.46985833160564
+211942,"C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)C(N)=O
+",[C][C@H1][Branch2][Ring2][=Branch1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][N][=O],4.1439,0.361786829353,2.4823568889885
+223895,"COCC[C@]1(C)CC(=O)NC(=O)[C@@H]1C
+",[C][O][C][C][C@][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Ring1][=Branch2][C],0.7118,0.692821146881,3.7807553375493
+210000,"CC1CC[NH+]([C@H](C)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1
+",[C][C][C][C][NH1+1][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Branch1],1.89,0.659068050111,3.85997335118304
+73265,"C[C@H](CNC(=O)c1cccc(-c2ccoc2)c1)N1CCOCC1
+",[C][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1],2.3971,0.920892589439,2.69170553046036
+131724,"CCn1cc(C(=O)NC2CCCCCC2)c(=O)c2ccc(C)nc21
+",[C][C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1],3.17742,0.868060615762,2.22314004380902
+16382,"COc1ccc(C[NH2+]Cc2csc(Br)c2)cc1OC
+",[C][O][C][=C][C][=C][Branch1][=C][C][NH2+1][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=C][Ring1][#C][O][C],2.7914,0.870079443572,3.1568361230117
+106403,"COCCN(Cc1ccoc1)S(=O)(=O)c1ccc(Cl)cc1
+",[C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.7703,0.778890658226,2.21873175602539
+134769,"O=C(COc1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1
+",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C],3.7519,0.695106617162,2.06636167569848
+98570,"Cc1cc(C)c(C[NH+]2CCN(CC(=O)Nc3nncs3)CC2)c(C)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2],0.80256,0.841560871948,3.52907853845183
+102484,"CCc1ccc2c(c1)[C@@H](NC(C)=O)C(=O)N2
+",[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Ring1][O],1.3783,0.795851755465,2.75622007773622
+176889,"NC(=O)NC(=O)CSc1nnnn1C1CCCCC1
+",[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],0.4653,0.792169394323,2.3394643281399
+62716,"Cc1ccc(NC(=O)NC(=O)[C@H](C)[N+]23CCN(CC2)CC3)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N+1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1],1.17762,0.833304633524,3.99634351610858
+6601,"O=C1NCCN1c1nc(CC(=O)N2CC[C@H]3CCCC[C@H]32)cs1
+",[O][=C][N][C][C][N][Ring1][Branch1][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][=Branch2][=C][S][Ring1][P],2.0063,0.924054133214,3.35878045402081
+234749,"Cc1cccc2sc(NC(=O)c3ccc(=O)n(C)n3)nc12
+",[C][C][=C][C][=C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=N][C][Ring2][Ring1][Ring2][=Ring1][S],1.95072,0.788893246493,2.2048832553735
+38673,"Cc1ccc(CC(=O)NCCc2nnc3n2CCC3)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],1.43412,0.912621477337,2.10963983733003
+110675,"Cc1csc(NC(=O)CCCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)n1
+",[C][C][=C][S][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][S][C][Ring1][=C][=S][=N][Ring2][Ring1][#Branch2],4.83412,0.451429169795,2.41971057722264
+132200,"Cc1c(C(=O)N2C[C@H](C)C[C@@H](C)C2)cnn1-c1ccncc1
+",[C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=N][N][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.69382,0.852561001991,3.00456023096733
+240852,"O=C([C@@H]1CCCN(c2nc3ccc(F)cc3s2)C1)N1CCc2ccccc2C1
+",[O][=C][Branch2][Ring1][O][C@@H1][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],4.2367,0.625164957931,2.72099147862142
+23237,"CC(=O)c1ccc(N2C(=O)C[C@H](SCC[NH3+])C2=O)cc1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][Branch1][S][C][C][NH3+1][C][Ring1][#Branch2][=O][C][=C][Ring1][P],0.4962,0.645544841725,3.2778588663108
+19927,"C[C@@H](CC#N)Sc1ccccc1NCc1noc(C2CC2)n1
+",[C][C@@H1][Branch1][Ring2][C][C][#N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2],3.95338,0.75317202243,3.16282423030392
+71595,"Cc1nc2cc(N[C@@H](C)C(=O)Nc3ccc(Cl)cc3)ccc2o1
+",[C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1],4.22872,0.721276886113,2.47329680839023
+84640,"CC[C@]1(C)C[C@]2(CC[NH2+]C[C@@H]2C)CCO1
+",[C][C][C@][Branch1][C][C][C][C@][Branch1][=Branch2][C][C][NH2+1][C][C@@H1][Ring1][=Branch1][C][C][C][O][Ring1][=N],1.5551,0.707491583754,5.78088518870485
+157447,"CC(=O)N[C@@H]1CCCN(C(=O)NCc2ccccc2F)C1
+",[C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][P],1.6358,0.897229894734,2.43063352316378
+57904,"CCc1nn(C)cc1NC(=O)C1(c2ccc(F)cc2F)CCOCC1
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C],2.9476,0.914776035368,2.80296288452829
+144624,"CO[C@]1(C)C[C@@H](NC(=O)CCn2cc(C)cn2)C1(C)C
+",[C][O][C@][Branch1][C][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring1][S][Branch1][C][C][C],1.90142,0.900830069009,3.74192471218276
+157920,"N#C[C@@H]1COCCN1CCc1ccccc1
+",[N][#C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.45348,0.774724939001,2.77276382122677
+228501,"Cc1ccccc1COc1cccc(NC(=O)N2CCC(n3cc[nH+]c3)CC2)c1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Ring1][O][=C][Ring2][Ring1][Ring2],4.05862,0.686877170085,2.91983523826331
+141396,"O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NCCc1ccc(Cl)cc1
+",[O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring1][N][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.3089,0.343267761994,2.12723447906865
+92500,"CN(C(=O)C[NH+](C)Cc1ccc(F)cc1F)C1CC1
+",[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1],0.6003,0.847307060943,3.78222984249817
+198989,"CCOc1ccc(N2C(=O)S/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][Branch2][=C][/C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][=C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N],5.4944,0.277523983825,2.38206908821778
+135947,"Cc1cc2nc(NC(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)sc2cc1C
+",[C][C][=C][C][N][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][S][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],4.27644,0.662908403355,2.21443199094405
+16668,"CNc1ncc(C[NH+]2Cc3ccccc3OC3(CCC([NH+](C)C)CC3)C2)cn1
+",[C][N][C][=N][C][=C][Branch2][Ring2][C][C][NH1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][#C][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][#Branch2],0.3217,0.728309906087,5.20868890017659
+222343,"Cc1ccc(N(Cc2ccccc2)C(=O)[C@H](C)S(C)(=O)=O)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1],2.96132,0.838178597782,2.48204284389319
+129973,"COc1cccc(C(=O)N2CCCc3cc(C)cc(F)c32)c1OC
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N][=C][Ring2][Ring1][Ring2][O][C],3.74432,0.835939975046,2.23397815416223
+196573,"Cc1nn(CC(=O)N[C@@H]2CCCC[C@@H]2C)c(C)c1N
+",[C][C][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring1][P][N],1.77704,0.880000109108,2.96493665716003
+36518,"O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(-c2ccc(F)cc2)s1
+",[O][=C][Branch2][Ring1][N][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][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N],4.4797,0.573723403862,2.37619489155197
+81096,"Cc1nn2c3c(cnc2c1-c1ccc(F)cc1)C(=O)C[C@@H](c1ccco1)C3
+",[C][C][=N][N][C][=C][Branch2][Ring1][Ring2][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][#Branch1],4.34952,0.510180145789,3.07326749429584
+49877,"CN(CC(=O)N1CCOC[C@@H]1C1CC1)C(=O)c1cccs1
+",[C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],1.4575,0.854390742828,2.9757331320295
+134342,"CCOC(=O)c1nn(CC)c2c1CN(C(=O)C1=CC3=CC=N[C@@H]3C=C1)CC2
+",[C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C@@H1][Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][Ring1][P],1.84,0.767228434172,3.80314471707306
+246420,"CCS[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccnn1C(C)C
+",[C][C][S][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C],2.583,0.807237760461,3.50247088527798
+143445,"CCc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(C)=O
+",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][C][=O],2.8556,0.807401764239,2.18921581202676
+79835,"CC[C@H](C)[C@@H]1CN(C[C@@H]2CCCN(S(C)(=O)=O)C2)CC[NH2+]1
+",[C][C][C@H1][Branch1][C][C][C@@H1][C][N][Branch2][Ring1][Ring2][C][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][C][NH2+1][Ring1][P],-0.0483,0.796270222605,4.43659512036107
+37541,"COc1cc(CC[NH2+][C@H](C)c2ccccc2N(C)C)ccc1O
+",[C][O][C][=C][C][Branch2][Ring1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][O],2.3339,0.825349912992,3.41840654581627
+162952,"CCCCN(C(=O)Nc1cc(CC)ccc1CC)[C@H]1CCS(=O)(=O)C1
+",[C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][C][=C][C][=C][Ring1][Branch2][C][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],3.6325,0.780313815321,2.87276099605921
+170153,"COc1cc(-c2nnc(NC(=O)/C=C/c3ccccc3)o2)cc(OC)c1OC
+",[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],3.4143,0.613891101253,2.24405966004728
+166015,"CN(CC(=O)[O-])c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)cc2)n1
+",[C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=N][C][=C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2],1.6258,0.46612273679,2.79216490930349
+34883,"C[C@@H](CCN1CCOCC1)NC(=O)[C@H]1CN(C)CCO1
+",[C][C@@H1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],-0.456,0.769512456161,3.20058813998303
+109122,"CCCC(=O)Nc1cccc(CNC(=O)C[NH+]2CCC(C)CC2)c1
+",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C],1.3562,0.713525643458,3.18031855059635
+123381,"CCO[C@H]1C[C@H]([O-])C12CCN(C(=O)c1c(C)nn(C)c1C)CC2
+",[C][C][O][C@H1][C][C@H1][Branch1][C][O-1][C][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][Ring1][S],0.79704,0.839190101145,4.28063710866987
+14595,"N#Cc1ccc(Oc2ccc(NC(=O)NCc3cccc(C#N)c3)cc2)cc1
+",[N][#C][C][=C][C][=C][Branch2][Ring1][P][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],4.54396,0.660063616335,1.99962976688489
+67678,"CC[S@](=O)CC(=O)N(Cc1ccccc1)[C@H](C)C1CC1
+",[C][C][S@][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1],2.5823,0.772760925996,3.16986942080747
+139073,"Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)c(O)c1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1],3.11262,0.726575288477,1.78814914797383
+195141,"O=C(NCCNC(=O)[C@H]1C[NH2+]C[C@H](C(=O)N2CCCC2)C1)c1cccnc1
+",[O][=C][Branch2][Ring1][=C][N][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][C][=C][C][=C][N][=C][Ring1][=Branch1],-1.2505,0.570735089498,3.68948379381673
+194462,"CNC(=O)c1cccc(CO/N=C(/N)[C@@H]2CCOC2)c1
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][O][/N][=C][Branch1][C][/N][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][S],0.8715,0.482228536624,2.97760914971161
+40641,"O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1
+",[O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][=C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],4.4744,0.61008081347,1.97575501182964
+135124,"COc1cccc(OC)c1OCCOc1ccc2ccccc2c1
+",[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.3148,0.581601882457,1.75776115563837
+65262,"CC(C)NC(=O)Nc1cccc(C#Cc2ccccn2)c1
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C],3.0113,0.821450364728,2.16604131273986
+162623,"CS(=O)(=O)/N=C(\[O-])c1ccc(COc2ccc(F)cc2)o1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=C],1.0642,0.616132201787,2.71361842149318
+896,"O=C(C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccc1)C(F)(F)F
+",[O][=C][Branch2][Ring1][P][C][/C][=Branch2][Ring1][Ring2][=N][\N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],5.1478,0.45049498699,2.41511437342643
+9160,"Cc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4ccccc4)CC3)ccc2=O)cc1C
+",[C][C][=C][C][=C][Branch2][Ring2][Branch2][N][N][=C][Branch2][Ring1][O][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][=C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N][C],2.75034,0.622820500117,2.22239618611988
+23182,"CCCn1cc(-c2ccncc2)cc1C(=O)NCC[NH+]1CCCCCC1
+",[C][C][C][N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1],2.1488,0.802358771503,3.4933918376418
+104688,"CCCN(C)c1ccc(C(=O)N(C)Cc2nnc(C3CC3)n2C)cc1
+",[C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring2],2.8109,0.771937446707,2.4218084268121
+111078,"C=CC1CC[NH+](Cc2c(C)nc3sc(C)cn23)CC1
+",[C][=C][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][P],1.99354,0.855335214349,4.34794637942195
+37347,"CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N(C)Cc2c(F)cccc2Cl)c1
+",[C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Ring1],3.7802,0.70337766788,2.21032211568417
+137798,"O=C(Cn1ccccc1=O)N[C@@H](CO)c1ccccc1F
+",[O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],0.8372,0.870416098209,2.59235425328112
+23931,"CCOC(=O)c1ccc(CN2CCO[C@H](C#N)C2)o1
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][C][O][C@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2][O][Ring1][=C],1.18068,0.769458920842,3.12248791187977
+21894,"C[C@H]1CN([C@@H]2CCN(c3sccc3C#N)C2=O)C[C@H](C)O1
+",[C][C@H1][C][N][Branch2][Ring1][Ring2][C@@H1][C][C][N][Branch1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][Ring1][N][=O][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2],1.83428,0.841965860493,3.97168861494364
+245056,"CCOc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][Branch2],3.1588,0.729503678633,2.14383910692079
+108111,"OC1([C@@H]2CCO[C@]3(CCOC3)C2)CC[NH2+]CC1
+",[O][C][Branch1][P][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C][C][NH2+1][C][C][Ring1][S],-0.3396,0.685038942826,5.54047846698714
+135677,"CC(C)n1cc(C(C)(C)C)cc1C#N
+",[C][C][Branch1][C][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][#N],3.23818,0.657358606092,2.91568827799983
+161946,"Cc1ccccc1[C@H](C)NC(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2],2.75462,0.895381371557,3.0966031976229
+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
+90550,"Cn1cc(CN2CCc3nnc(CCc4ccccc4)n3CC2)cn1
+",[C][N][C][=C][Branch2][Ring1][=N][C][N][C][C][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][Branch2],1.8551,0.718195566356,2.34870591393132
+124404,"CC[NH+](CC)[C@@H](CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1
+",[C][C][NH1+1][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1],0.4225,0.655314497015,5.20136572073354
+92899,"CCCC(=O)NC[C@@H]1CCC[NH+](Cc2cnc(-c3ccsc3)s2)C1
+",[C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][C][C][C][=C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][C][Ring1][P],2.5828,0.791252162488,4.36142926656889
+63328,"O=S(=O)(c1ccc(CNc2ncccc2F)s1)N1CCOCC1
+",[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1],1.9152,0.890404730382,2.39720271003677
+76138,"C=C(C)CN/C(N)=[NH+]/CCc1cccs1
+",[C][=C][Branch1][C][C][C][N][/C][Branch1][C][N][=NH1+1][/C][C][C][=C][C][=C][S][Ring1][Branch1],-0.1484,0.381851812026,3.77203971221051
+111774,"O=C(Nc1c(F)cccc1F)N1CCC2(CCc3ccccc3O2)CC1
+",[O][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring1][#C],4.3565,0.788484178152,2.83911471422917
+187387,"Cc1ccc(C2(c3noc(C[NH+]4CCC(OCc5cccnc5)CC4)n3)CCCC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][N][C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2][C][C][C][C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],3.39722,0.606453701448,3.5585997990761
+220587,"CCCOc1ccc(CO)cc1-c1cnn(C)c1
+",[C][C][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],2.3682,0.88132303001,2.15401633096929
+67513,"N#C[C@@H](C(=O)C1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cn1
+",[N][#C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],3.36198,0.821843233625,3.06358702648928
+57658,"COc1ccc(F)c(NC(=O)c2ccnc3ccccc23)c1
+",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],3.6348,0.781671492336,1.75407500553841
+155818,"CC(=O)NC(=S)Nc1cc(Cl)ccc1C
+",[C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C],2.48132,0.743164790138,1.86165273418853
+98780,"CCc1onc(C)c1NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
+",[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1],2.72312,0.633698004318,2.4511208513273
+243084,"Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(F)cc2)s1
+",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][=C],3.52234,0.542747928443,3.09237653579497
+236909,"CC[C@@H]1CCCC[C@@]1(O)[C@H](F)C(=O)[O-]
+",[C][C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C@H1][Branch1][C][F][C][=Branch1][C][=O][O-1],0.4057,0.737706822378,4.51121229925643
+87744,"Cc1c(F)cccc1NC(=O)N(C)C1CCCCCC1
+",[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch1],4.32062,0.769375786706,2.04148337780902
+145339,"COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cc(F)cc2[nH]cnc12
+",[C][O][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1],2.4421,0.718060830919,2.96825210300256
+86015,"CCc1ccsc1CNc1nc(OC)nc(OC)n1
+",[C][C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2],2.1248,0.87712234047,2.76221561019118
+228661,"C[C@@H](CNC(=O)NCc1ccc([S@](C)=O)cc1)Cc1cccs1
+",[C][C@@H1][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][=C][S][Ring1][Branch1],3.1635,0.794408487162,3.14451216116556
+244047,"CC(=O)C[C@H](C)[C@H]1CCO[C@]2(CCOC2)C1
+",[C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2],2.1873,0.741935820024,4.46290076502948
+45468,"CC(C)Cc1cc(C(=O)NNC(=O)c2cn(C)c3ccccc23)[nH]n1
+",[C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Branch1],2.1747,0.638267242303,2.50980420320961
+96943,"CN(CCOCC1CC1)c1nccnc1C[NH3+]
+",[C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=N][C][=C][N][=C][Ring1][=Branch1][C][NH3+1],0.0813,0.700670563258,3.30585023568671
+224427,"C[NH+]1CCC[C@@H](CCc2ncnn2-c2cccc(C(F)(F)F)c2)C1
+",[C][NH1+1][C][C][C][C@@H1][Branch2][Ring1][N][C][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][#Branch1],2.1434,0.92963288156,4.23316064989145
+144277,"CCC(=O)Nc1ccc(C)c(NC(=O)[C@@H]2COc3ccc(F)cc3C2)c1
+",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][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][Ring2][Ring1][Branch1],3.67242,0.854501995414,2.55087671212169
+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
+13272,"CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring2][Ring1][Ring1],1.7052,0.897565602338,3.11470580497931
+158717,"C[C@@H]([NH2+]Cc1cc(F)c([O-])c(F)c1)c1cccc(Cl)c1
+",[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][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.5164,0.923986228154,4.0793925726045
+106187,"CCN(CC)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(F)cc1Cl
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],3.3438,0.895879930543,2.59901427246462
+229533,"C[C@H]([NH2+]Cc1cccc(C#N)c1)c1ccc(F)cc1F
+",[C][C@H1][Branch1][#C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.66108,0.910299445561,3.48144331686025
+96716,"O=C1N=C(Nc2ccc(O)cc2)S/C1=C\c1ccc[nH]1
+",[O][=C][N][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][/C][Ring1][=N][=C][\C][=C][C][=C][NH1][Ring1][Branch1],2.8027,0.581750960588,2.58745240016597
+57504,"COc1ccc([C@H]2NN=C(c3c[nH]c4ccccc34)[C@@H]2O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][N][N][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=C][O][C][=C][Ring2][Ring1][Branch1],2.586,0.694633015611,3.27338068364193
+241877,"CCS(=O)(=O)NCCS[C@@H](C)c1ccc(F)cc1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.5592,0.783755865005,2.82680640899919
+232903,"CCOc1ccc(NC(=O)C(=O)NCc2nnc3ccccn23)cc1F
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][F],1.522,0.681368210634,2.24283489486907
+160644,"COc1cc(NC(=O)NCCCn2c(C)nc3ccccc32)cc(OC)c1
+",[C][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],3.57372,0.609860033861,2.07450078701284
+223396,"CCNS(=O)(=O)[C@@H]1CC[NH+]([C@@H](C)c2nc(-c3cccs3)no2)C1
+",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][NH1+1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring1][P],0.4556,0.800069587594,4.71462591481255
+125064,"CCn1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)cn23)n(C)c1=O
+",[C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][N][=C][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][=C][N][Ring1][P][Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O],2.08376,0.557671102274,2.56833804851025
+148888,"C[C@H](CC#N)N(C)C(=O)c1cccc(-c2ccoc2)c1
+",[C][C@H1][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O],3.32078,0.838973088341,2.88285925092618
+226091,"COc1cc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1OC
+",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][=Branch1][C@H1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][O][C],3.84834,0.57102553538,3.14108441732082
+70980,"Cc1[nH+]c2ccccc2c(C)c1CC(=O)Nc1cccc(C(=O)Nc2cccc(F)c2)c1
+",[C][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][S],4.84334,0.45647185172,2.74930459953879
+16012,"CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OC
+",[C][C][O][C][=C][C][Branch1][=N][/C][=C][\S][C][=Branch1][C][=N][N][C][Ring1][=Branch1][=O][=C][C][Branch1][C][Br][=C][Ring1][#C][O][C],2.99507,0.804743132168,2.81891803315368
+15070,"CC[C@@H](C)n1ncc(C(=O)NNc2ccc(C(F)(F)F)nn2)c1C1CC1
+",[C][C][C@@H1][Branch1][C][C][N][N][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1],3.2972,0.751300108522,3.40766127110891
+117119,"CCC(=O)CCCc1nc2ccccc2n1C
+",[C][C][C][=Branch1][C][=O][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],2.8751,0.785122565127,2.05819350491748
+225,"C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1
+",[C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1],2.5296,0.821129756535,2.87227473726056
+231723,"CCN(C(=O)c1ccc(-n2cnc3ccccc32)nc1)c1cccc(F)c1
+",[C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.2263,0.525408905711,2.26381708609838
+42741,"CC[C@@H](C)NC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1
+",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1],4.19422,0.732889331387,2.22406909884456
+10547,"CCCN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21
+",[C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][P],3.3397,0.824418551931,3.28007573444266
+111098,"Cc1csc(NC(=O)CN2CCN(CCn3cc[nH+]c3-c3ccccc3)CC2)n1
+",[C][C][=C][S][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][N],1.99042,0.649080515919,3.02460175410041
+54182,"CC(C)Cn1c(C[C@H]2CCN(C(=O)C(C)(C)C)C2)nc2cccnc21
+",[C][C][Branch1][C][C][C][N][C][Branch2][Ring1][#Branch1][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],3.5244,0.834247972913,2.9828017987348
+187649,"Cc1cc2c(cc1C)O[C@H](C(=O)NCc1nc3ccccc3s1)C2
+",[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring2][Ring1][Branch1],3.53304,0.776106349087,2.75774457056155
+26642,"O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(c2ccccc2O)CC1
+",[O][=C][Branch2][Ring1][O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N],3.6614,0.500005164415,2.2661479446844
+124927,"O=C(N[C@H](c1cccc(Cl)c1)c1ccccn1)c1cscn1
+",[O][=C][Branch2][Ring1][Branch2][N][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][S][C][=N][Ring1][Branch1],3.7109,0.771233717688,2.75789710118304
+151695,"C[C@@H](NC[C@H]1C[NH+]2CCN1CC2)c1ccc2c(c1)OCCO2
+",[C][C@@H1][Branch1][#C][N][C][C@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],-0.3089,0.828603116238,5.0178456483631
+211901,"CC(=O)Nc1ccc(C(C)=O)cc1OCc1ccc(Br)cc1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.1891,0.779971588145,1.79572159173909
+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
+34063,"CC(C)c1nc(NC(=O)NC[C@H]2C[C@H]2c2ccccc2)n(C)n1
+",[C][C][Branch1][C][C][C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring2],2.8637,0.884603708638,3.28832896589928
+96366,"CC(=O)c1csc(NC(=O)COc2ccc(F)cc2Cl)n1
+",[C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][C],3.1557,0.844142917075,2.0576879175144
+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
+246915,"CONC(=O)c1oc2c(C)ccc(C)c2c1C
+",[C][O][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][C],2.64926,0.80823839293,2.54401541127199
+112465,"Cc1ccccc1NC(=O)C[C@H]1C(=O)Nc2c(-c3ccc(Cl)cc3)c(C)nn21
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][C][=Branch1][C][=O][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=N][Ring1][P],4.34234,0.66164663369,2.93473417936002
+129247,"Cc1ccc2c(c1)CCCN2C(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1
+",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C],4.75632,0.685138859985,2.98875044090654
+153416,"CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1F
+",[C][C][O][C][=Branch1][C][=O][C@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@@H1][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.4909,0.322133183975,3.09316213492899
+61383,"CC[NH+]1CCC(CC[NH2+][C@H](C)c2nc3ccccc3n2C)CC1
+",[C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring2][Ring1][Branch1],0.9026,0.828967766643,4.70182536137571
+165951,"CN(C(=O)CNc1cc([N+](=O)[O-])ccc1OC(F)F)C1CC1
+",[C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][Branch1][C][F][F][C][C][C][Ring1][Ring1],2.2289,0.617449342039,2.39124747713461
+226967,"Cn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2sccc2c1=O
+",[C][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring2][Ring1][Branch2][=O],3.03398,0.476723063666,2.4781727327069
+119689,"COc1cccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)c1OC
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][O][Ring1][Branch1][=C][Ring2][Ring1][Branch2][O][C],2.5547,0.830466966058,2.69735157712048
+109169,"C[C@@H](NC(=O)[C@H]1CC(=O)N(C2CC2)C1)c1cccc(F)c1
+",[C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.0138,0.926542143641,2.77450885906258
+212674,"O=C(N[C@@H](C(=O)N/N=C\c1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1
+",[O][=C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6977,0.249373799254,2.91014545510794
+1594,"CCOc1c(OC)cc(C[NH+]2CCNC(=O)[C@@H]2CC)cc1OC
+",[C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][#C][C][NH1+1][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][=C][Ring2][Ring1][C][O][C],0.3958,0.778886877577,4.1790134333549
+140383,"CC(C)CC/C([O-])=N/S(=O)(=O)N(C)Cc1ccccc1
+",[C][C][Branch1][C][C][C][C][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5582,0.571253878197,2.85097989795554
+72802,"CC[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2
+",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][C][Ring1][#Branch2],3.87328,0.824428035879,2.71806957612748
+92112,"CC[C@H](CCO)CNC(=O)Cc1ccc(F)cc1F
+",[C][C][C@H1][Branch1][Ring2][C][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.0321,0.80075688759,2.62751532805334
+110206,"COc1cc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc(OC)c1OC
+",[C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C],2.1436,0.610619832066,2.15428455224177
+135329,"O=C(CSCc1ccc(Cl)cc1)Nc1ccc(Cl)cn1
+",[O][=C][Branch1][#C][C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],4.2603,0.855855198312,1.91238786016877
+165764,"CNC(=O)CCNC(=O)NC[C@@H]1CC[C@@H](C(=O)[O-])O1
+",[C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2],-2.2808,0.533247430865,3.59079079917186
+94530,"CNC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1
+",[C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][Ring1][S],2.2106,0.687285137387,2.56121215302408
+67903,"O=C(NC[C@H]1C[C@@]12CCc1ccccc12)Nc1cn[nH]c1
+",[O][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][C@@][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1],2.4353,0.808766864558,3.90447686538024
+170137,"COc1ccccc1[C@H](N[C@H](C)c1scnc1C)c1ccccc1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=C][N][C@H1][Branch1][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.90032,0.6640440538,2.97753313661189
+7530,"CC(C)NC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.2486,0.923255109876,3.26990058040838
+107582,"COc1ccc(C(N)=O)c(OCc2cc(C)cc(C)c2)c1
+",[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][P][O][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1],2.98994,0.908951820239,1.86019401831015
+182605,"C[C@]1(C(=O)N[C@H]2CCCCC[C@@H]2CO)CC1(Cl)Cl
+",[C][C@][Branch1][P][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][O][C][C][Ring1][#C][Branch1][C][Cl][Cl],2.6277,0.61877380116,3.57277156783063
+149247,"COC(=O)N1CCC(CNC(=O)c2nc3ccccc3s2)CC1
+",[C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1],2.5045,0.935517967087,2.20261180094586
+55718,"Cc1c(C(=O)N(C)C(C)C)oc2c(C)cccc12
+",[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][P][Ring1][#Branch1],3.53004,0.791716801767,2.29088369522269
+113765,"CC[NH+](CC)C[C@@H]1CCN(C(=O)c2cc(C)cc([N+](=O)[O-])c2N)C1
+",[C][C][NH1+1][Branch1][Ring1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][C][Ring2][Ring1][C],0.87222,0.465261123954,3.87414226544192
+78617,"C[C@@H](C(=O)Nc1ccccc1OC(F)F)[NH+](C)Cc1nc2ccccc2s1
+",[C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][NH1+1][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.9396,0.644225763739,3.69889506756322
+150086,"CC(C)[C@H]1C(=O)NCCN1S(=O)(=O)N(C)Cc1ccc(Cl)cc1
+",[C][C][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.473,0.873695035532,2.99603639228029
+129997,"CCOc1ccc(-c2cc(CO)[nH]n2)cc1
+",[C][C][O][C][=C][C][=C][Branch1][N][C][C][=C][Branch1][Ring1][C][O][NH1][N][=Ring1][#Branch1][C][=C][Ring1][=N],1.9677,0.828898597224,2.03824479641856
+19778,"CC[C@H](c1ccccc1)c1nnc(NC(=O)N(C[C@@H](C)O)C(C)C)s1
+",[C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][S][Ring1][S],3.7031,0.765110852309,3.30439370926674
+10693,"COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC(C)C
+",[C][O][C][=Branch1][C][=O][C@H1][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][C@@H1][Ring1][#Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Ring1][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C],4.7133,0.481502835162,3.62442895981209
+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
+208916,"C[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)nc1
+",[C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1],3.2051,0.866249043052,2.30731355290541
+533,"COc1cccnc1N(C)C(=O)C[C@H](C)Cc1ccc(Cl)cc1
+",[C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.9753,0.775417652609,2.74527361312396
+56184,"COc1ccc([C@H](C)NC(=O)c2cccc(I)c2)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C],3.7994,0.738942855981,2.2620970460128
+187190,"C[C@H]1CCC(=O)[C@H](C[NH+]2CCC(C)(C)C2)C1
+",[C][C@H1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#C][C][NH1+1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][#C],1.3065,0.75859280478,5.10104168012411
+20109,"C[C@@H]1CCC[NH+](C(C)(C)CNC(=O)c2ccc(N3CCCCC3=O)cc2)C1
+",[C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][P][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][Ring2][Ring1][#Branch2],2.0267,0.834968035935,3.92267806351464
+87060,"CC/N=C1\S/C(=C/c2ccc(C)o2)C(=O)N1CC
+",[C][C][/N][=C][\S][/C][=Branch1][N][=C][/C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C],2.90012,0.782012197097,2.65905511829961
+110006,"N#Cc1ccc(-n2cncn2)cc1N
+",[N][#C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][N],0.72118,0.675002341817,2.51629635492291
+224097,"CCN(Cc1ccccc1)C(=O)c1cccc2nscc12
+",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1],3.9586,0.704839116119,2.24148019041956
+154729,"CCc1ccc(C(=O)N[C@H](C)C(C)=O)o1
+",[C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][C][=O][O][Ring1][=N],1.5493,0.825542518606,2.63042234356943
+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
+203483,"C[C@H](CCO)Sc1nc2ccccc2cc1C[NH3+]
+",[C][C@H1][Branch1][Ring2][C][C][O][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][NH3+1],1.8397,0.814627298597,3.44210311229589
+16552,"C[C@@H]1CN(C(=O)c2sc3cccc(F)c3c2N)CCN1C
+",[C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][C][N][Ring2][Ring1][Ring1][C],2.3987,0.880217878697,2.91566340222686
+213652,"C[C@H]1CCN(C(=O)Cn2cnc3c(c(Br)nn3C)c2=O)c2ccccc2S1
+",[C][C@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch2][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch2],2.81,0.599230809209,3.20612984247398
+46031,"O=c1c(CN2C[C@@H]3CCC[NH+]3C[C@@H]2CCO)coc2ccc(Cl)cc12
+",[O][=C][C][Branch2][Ring1][C][C][N][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][C][O][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Branch2][Ring1][#Branch1],1.0603,0.864079432816,4.62649583955382
+107069,"C[C@@H](C(=O)Nc1ccn(-c2ncccc2Cl)n1)c1cccc(F)c1
+",[C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.802,0.758897863285,2.78540261699082
+144063,"COc1ccc(N2CCC(NC(=O)N(C)Cc3ccccc3)CC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],3.5056,0.87440812974,1.89519933561751
+249190,"Cc1cn2c(CN3[C@@H](C)COC[C@H]3C)c(C)nc2s1
+",[C][C][=C][N][C][Branch1][=C][C][N][C@@H1][Branch1][C][C][C][O][C][C@H1][Ring1][#Branch1][C][=C][Branch1][C][C][N][=C][Ring1][#C][S][Ring2][Ring1][C],2.62184,0.843564454817,3.79725805383302
+66940,"CCC(C)(CC)[NH2+]CC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
+",[C][C][C][Branch1][C][C][Branch1][Ring1][C][C][NH2+1][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],2.6263,0.822689172481,3.77340520794696
+225936,"CCc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][N][Ring1][S][C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][=C][Ring2][Ring1][=N],3.13372,0.631660706915,3.58188900263847
+65337,"O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCO[C@@H](c2cccc(F)c2)C1
+",[O][=C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][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],2.2725,0.506201227037,2.76138044976143
+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
+198008,"CC(=O)c1cccc(OCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Branch2],1.0346,0.706594081384,2.00162686093892
+17226,"Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][N],2.08462,0.82234354204,2.7339769980691
+54289,"CN(C)C(=O)[C@@H]1CN(Cc2cccc(Oc3ccccc3)c2)CCN1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][C][N][Ring2][Ring1][Ring2],2.3409,0.909170332275,2.62301392248062
+79348,"C/C=C/[C@@H]1C[C@@H](N(CCC)C(=O)Nc2cc(OC)cc(OC)c2)C[C@H]2c3ccccc3C(=O)N12
+",[C][/C][=C][/C@@H1][C][C@@H1][Branch2][Ring1][N][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#C][Ring1][#Branch2],5.2519,0.54877937673,3.84911223426173
+139083,"O=C(C[C@H](O)c1ccccc1)NCc1cc[nH+]c(N2CCCC2)c1
+",[O][=C][Branch1][=C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=NH1+1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O],1.8408,0.856794435752,3.46136027051377
+60717,"O=C(NNC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)c1cc(Cl)ccc1Cl
+",[O][=C][Branch2][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],3.6972,0.790748076504,2.74505878928498
+101313,"CCCCN(C[C@@H]1C=c2ccc(C)cc2=[NH+]C1=O)C(=O)c1ccc(Cl)cc1
+",[C][C][C][C][N][Branch2][Ring1][Ring2][C][C@@H1][C][=C][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=NH1+1][C][Ring1][O][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.22802,0.825050643424,3.67671870887074
+177006,"COCc1cccc(NC(=O)NCc2cc(Br)ccc2F)c1
+",[C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1],4.0563,0.80703324015,1.92038365495351
+48152,"C[C@@H](CCc1ccccc1)NC(=O)COc1ccc2ccccc2c1
+",[C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.3561,0.668323691882,2.17043797411391
+37952,"O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1cc2c(s1)-c1ccccc1CC2
+",[O][=C][Branch2][Ring1][Branch1][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O],2.8531,0.817431822586,3.52852136643343
+75932,"Cc1nc(O)c(C(=O)[O-])c(C)c1Br
+",[C][C][=N][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][O][Br],0.53004,0.798110900317,3.48421737238645
+248921,"C[NH+]1CCN(c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1
+",[C][NH1+1][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],0.3011,0.566669340037,3.91632345215253
+143360,"Cc1cc(=O)oc(C)c1C(=O)N1CCCC[C@H]1C
+",[C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C],2.27124,0.768367691413,2.70543780617344
+144895,"CCN(C[C@@H]1CCOC1)C(=O)c1nnn(-c2ccccc2Cl)c1C
+",[C][C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][N][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C],2.72772,0.829073202237,2.8979535219682
+99681,"Cc1cc2c(cc1C)O[C@H](C(=O)NC[C@@H]1C[NH+](C)CCN1C)C2
+",[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][C][NH1+1][Branch1][C][C][C][C][N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],-0.44816,0.824105823363,4.43269182827409
+125467,"O=C(/C=C/c1ccncc1)NC1(c2ccc(F)cc2)CCCC1
+",[O][=C][Branch1][O][/C][=C][/C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N],3.8196,0.84542390398,2.39079740787624
+125985,"Cc1ccc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)oc2c1
+",[C][C][=C][C][=C][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],3.71622,0.62288326302,2.15874075473743
+155847,"CN(Cc1nccn1C(F)F)C(=O)NCC(C1CC1)C1CC1
+",[C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1],2.8558,0.835255784387,2.93265258795599
+236790,"COc1ccc(/C=C2\SC(=S)N=C2[O-])c(C(=O)[O-])c1OC
+",[C][O][C][=C][C][=C][Branch1][=N][/C][=C][\S][C][=Branch1][C][=S][N][=C][Ring1][=Branch1][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][P][O][C],0.1987,0.748771087612,3.57423390383298
+109787,"COCC[C@@H](C)C(=O)NC(C)(C)c1ccc(Cl)c(Cl)c1
+",[C][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],4.0173,0.829526388158,2.79133845992473
+162931,"OCc1cccc(Nc2ccc3nnnn3n2)c1
+",[O][C][C][=C][C][=C][C][Branch1][#C][N][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][=C][Ring1][S],0.7552,0.716239285613,2.43286680480178
+111619,"CS[C@H](C)CNC(=O)CCCn1ccnn1
+",[C][S][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=C][N][=N][Ring1][Branch1],0.926,0.783845966511,3.24025154626769
+211938,"CCOc1ccc([N-]S(=O)(=O)c2cc(Cl)cc(Br)c2OC)cc1F
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Ring2][F],5.043,0.608579286405,3.20891233061724
+30022,"CCCn1nnc2cc(S(=O)(=O)N3CCCC[C@@H]3C(=O)NCc3ccc(C)cc3)ccc21
+",[C][C][C][N][N][=N][C][=C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N],3.00932,0.584440791742,2.77118045152324
+82997,"O=C(c1nc2ccccc2o1)N1CCC(c2nc3ccccc3s2)CC1
+",[O][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C],4.4573,0.504777622077,2.28567923971341
+10717,"COc1ccccc1NC(=O)c1sc2ncn(C[C@@H](O)CO)c(=O)c2c1C
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][=Ring1][N][C][=Ring1][#C][C],1.38052,0.593214585844,2.76316810968046
+233422,"COc1cc(C[NH+]2CCC[C@@H]2c2cccc(C)n2)cc(OC)c1OC
+",[C][O][C][=C][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C],2.33582,0.875443372994,4.04733245343745
+51779,"Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)c(Br)c1
+",[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][Branch1][C][C][C][C][=C][Ring1][=N][C][Branch1][C][Br][=C][Ring2][Ring1][#Branch1],3.69652,0.766322020672,1.87941954955215
+17787,"Cc1ccc(N2C[C@H](C(=O)NCc3ccccc3F)CC2=O)cc1F
+",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][F],2.94252,0.9186017286,2.44156046094215
+83783,"O=[N+]([O-])c1ccccc1C[C@@H]1CCC[C@H]1[NH2+][C@@H]1CCO[C@]2(CCSC2)C1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][NH2+1][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2],2.9241,0.627172521112,5.26283920606285
+113497,"Cc1cc(F)ccc1CCNC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
+",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C],3.42702,0.847591191202,3.30098321262284
+101735,"Cc1[nH+]ccn1Cc1nnc([C@@H]2CCC[NH+](Cc3ccccc3F)C2)n1C
+",[C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=N][N][=C][Branch2][Ring1][Branch1][C@@H1][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][N][Ring2][Ring1][Ring1][C],0.88902,0.73633294955,4.97302758079897
+42246,"C=CCOc1cccc(NC(=O)NC2(c3noc(C)n3)CCCCCC2)c1
+",[C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1],4.31402,0.559765221089,2.62095377248891
+172243,"C[C@H]1CN(C(=S)NC[C@H]2CCCO2)C[C@@H](C)O1
+",[C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=S][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring1][S],1.1491,0.761086126278,3.39708426214081
+168780,"COc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],2.0476,0.729437506808,2.07061927543189
+50764,"Cc1ccsc1C[NH+]1CCC[C@@H](C(=O)N(C)C)C1
+",[C][C][C][=C][S][C][=Ring1][Branch1][C][NH1+1][C][C][C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O],0.93962,0.87879573052,4.57471654791145
+112309,"CC[NH2+][C@@H]([C@@H]1CCc2cccnc21)[C@@H]1COCCO1
+",[C][C][NH2+1][C@@H1][Branch1][=C][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C@@H1][C][O][C][C][O][Ring1][=Branch1],0.4787,0.876892868915,4.547035854594
+93682,"COc1ncnc2c1nc([S-])n2C[C@H]1CC[NH+](C(C)C)C1
+",[C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][S-1][N][Ring1][=Branch1][C][C@H1][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2],0.0539,0.831739013018,5.13027409306878
+29413,"C[C@@H](c1cccnc1)N(C)Cc1ccc(Cl)nc1
+",[C][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],3.323,0.776706551218,2.63585786342711
+212749,"CCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)CCCC3)C(=O)OC
+",[C][C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][Branch1][#Branch1][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][O][C],3.1182,0.817741042821,2.76873429119897
+202486,"CN(Cc1ccccc1O)C(=O)NCC1CC1
+",[C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1],1.9436,0.840939480761,2.03215365221699
+60920,"Cc1cc(Nc2ncccc2C)nc([C@@H]2CCCN(C(=O)C3CCOCC3)C2)n1
+",[C][C][=C][C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][N],3.36464,0.838750694446,3.08011524518784
+211224,"c1ccc(OCc2nnc(SCc3cccnc3)o2)cc1
+",[C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][Branch1],3.3359,0.638685301295,2.06145900504755
+163255,"CCc1nc(Cn2cnc3cc(F)c(F)cc32)cs1
+",[C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][O][=C][S][Ring1][P],3.3817,0.721251048325,2.47211304608862
+153365,"CC(C)c1nc(CC(=O)N2CCC[C@@H](O)C2)cs1
+",[C][C][Branch1][C][C][C][=N][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][=C][S][Ring1][#C],1.7923,0.915548789999,2.79668034306512
+244907,"C[C@@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1CCN1CCOCC1
+",[C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][N][C][=Branch1][O][=C][C][O][C][=C][C][=Ring1][Branch1][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=C][C][C][N][C][C][O][C][C][Ring1][=Branch1],2.4759,0.769028345031,3.83304163005405
+201901,"O=C([C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1)N1CCN(Cc2ccccc2)CC1
+",[O][=C][Branch2][Ring1][=Branch2][C@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][=C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],1.1548,0.798433424439,2.95431964079223
+2378,"CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc21
+",[C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch2],3.0854,0.699913322847,2.06538718177135
+113656,"CN(C)C(=O)C[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(C)(=O)=O)c2)CC1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P][C][C][Ring2][Ring1][=Branch2],-3.1296,0.435966989181,4.129415868182
+42595,"Cc1nc(-c2cccs2)sc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1
+",[C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],4.07452,0.667161032709,2.67515948345994
+173658,"O=C(CC[C@H]1CCCO1)Nc1cccnc1
+",[O][=C][Branch1][#Branch2][C][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1],1.9793,0.848187080462,2.40254123530206
+115319,"CCc1ccc(C(=O)N(C)CC2CC([NH3+])C2)o1
+",[C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][NH3+1][C][Ring1][Branch1][O][Ring1][#C],0.9345,0.859166819417,3.15697260190745
+90163,"COC(=O)c1ccc(C(=O)N(C)[C@H](C)c2ccc(Cl)cc2Cl)cc1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring2],4.6132,0.709700984888,2.37149374473186
+206468,"CC(C)[C@@](C)(C#N)NC(=O)CN1CCCSc2ccccc21
+",[C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],3.04328,0.916655895402,3.00317724777825
+39572,"COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H]2c2ccc(F)cc2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@@H1][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=C],5.6107,0.533645691607,2.86663073244734
+108048,"CCCOc1ccc(NC(=O)N[C@H](C)CO)cc1Cl
+",[C][C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][O][C][=C][Ring1][=C][Cl],2.6311,0.750284818043,2.36451562391133
+47144,"N#Cc1ccc(CN(CC(F)(F)F)C(=O)C[C@H]2OC(=O)c3ccccc32)cc1
+",[N][#C][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C@H1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2],3.75098,0.710491109441,2.96499582268261
+14905,"COC[C@H](C)NC(=O)NCCNC(=O)c1ccc(Br)cc1
+",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],1.513,0.653009446566,2.3817175136327
+204256,"CCOC(=O)c1c(NC(=O)[C@H](Br)CC)sc2c1CCCCC2
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][Br][C][C][S][C][=C][Ring1][N][C][C][C][C][C][Ring1][#Branch1],4.3057,0.445583501458,2.77912151007333
+3308,"CCOc1cc(NC(=O)[C@@H]2C=C[C@H]([NH3+])C2)ccc1OC
+",[C][C][O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][=C][C@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][C],1.219,0.804163879755,3.57498423599229
+91510,"Cc1ccc(N2CC[C@@H](C(=O)NCC[C@H](O)c3ccccc3)C2=O)cc1C
+",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2][C],2.89624,0.766253962359,2.9286225979276
+73218,"CCOC(=O)CCc1ccc(NC(=O)C2C[C@@H](C)O[C@H](C)C2)cc1
+",[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P],3.3244,0.79659177076,2.85627853670174
+47197,"COc1ccc(CN[C@H]2CC(=O)N(C)[C@@H]2c2ccc(Cl)cc2)cc1O
+",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1][O],3.1158,0.848511932355,3.10017231414013
+246898,"CN(C)C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][S],3.0402,0.683904013293,1.82885635252766
+7528,"CC[C@@H](O)c1ccn(Cc2ccc(I)cc2)c1
+",[C][C][C@@H1][Branch1][C][O][C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Ring1][=N],3.5844,0.824319078697,2.95001676814453
+147703,"C[C@H](S[C@H](C)C(=O)Nc1ccccc1F)c1ccccc1
+",[C][C@H1][Branch2][Ring1][Ring2][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1],4.6471,0.832426333943,2.60655205917048
+164867,"C[NH2+][C@@H](C[C@H]1CCCN(S(C)(=O)=O)C1)c1ccncn1
+",[C][NH2+1][C@@H1][Branch2][Ring1][Ring2][C][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1],-0.2274,0.841738362697,4.16306006016811
+10862,"CN1CC[NH+](C)C[C@H]1[C@H](O)Cc1ccncc1
+",[C][N][C][C][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1],-1.1863,0.731120464985,4.69851022367927
+16338,"O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccc(F)cc1)Cc1ccco1
+",[O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][=C][O][Ring1][Branch1],3.2822,0.533755758143,2.22870555510497
+103450,"O=C(NCCc1ccc[nH]1)[C@H]1CCCN(C(=O)Cc2ccccc2)C1
+",[O][=C][Branch1][O][N][C][C][C][=C][C][=C][NH1][Ring1][Branch1][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C],2.1547,0.84979955283,2.62226263164816
+198837,"Cc1[nH+]cn(C[C@@H](C)N[C@@H](c2ccccc2)c2nc3ccccc3n2C)c1C
+",[C][C][NH1+1][=C][N][Branch2][Ring1][S][C][C@@H1][Branch1][C][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Ring2][Ring1][#Branch2][C],3.57344,0.54711765604,3.83473524350527
+116787,"C[C@@H](Cn1ncc2ccccc2c1=O)[NH2+][C@@H](C)c1nc2ccccc2n1C
+",[C][C@@H1][Branch1][P][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][NH2+1][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],1.9963,0.593354816289,3.70877197486644
+69352,"Nc1ncnc(NCC[NH+]2CCCCC2)c1[N+](=O)[O-]
+",[N][C][=N][C][=N][C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],-0.5523,0.507040527733,3.9738643281399
+190257,"CCOC(=O)[C@H](Cc1ccccc1)c1ncnn1CC
+",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][N][Ring1][Branch1][C][C],2.1874,0.759292134844,2.75897838048084
+209624,"C[C@H]1CN(C(=O)c2cccc(Nc3cnn(C)c3)c2)c2ccccc2O1
+",[C][C@H1][C][N][Branch2][Ring1][#Branch2][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][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch2],3.5914,0.766168975871,2.7784279449984
+150272,"CN(C)c1ccc(/C(N)=N/OCc2ccccc2F)cc1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][P][/C][Branch1][C][N][=N][/O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C],2.7288,0.519829548553,2.1054350154778
+235195,"CCN1CC[C@]2(CCC1=O)C[C@H](NC(=O)Cc1c[nH]c3ccccc13)c1ccccc1O2
+",[C][C][N][C][C][C@][Branch1][#Branch1][C][C][C][Ring1][#Branch1][=O][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][O],4.1216,0.627782940033,3.75497066972614
+234846,"O=C(Nc1ccc(Nc2ccccc2)cc1)C1C[C@@H]2CCC[C@H](C1)C2=O
+",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][=O],4.7641,0.800109176511,3.61303672083325
+117501,"CC(C)NC(=O)CN(C)C(=O)c1cc2c(C(C)C)nn(C)c2s1
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][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],2.3548,0.912090760465,2.66065250941772
+57430,"O=C(NC[C@@H](CCO)c1ccccc1)c1cnn(-c2ccccc2)n1
+",[O][=C][Branch1][P][N][C][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O],2.1633,0.695125295557,2.71777833238578
+58132,"Cc1cc2c(N3CC[C@H](NS(C)(=O)=O)C3)ncnc2s1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][N][=C][N][=C][Ring1][S][S][Ring2][Ring1][Ring1],1.12762,0.931116311405,3.02664414103607
+24303,"Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)c2cccc(Cl)c2)C3)n1
+",[C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][S][=N][Ring2][Ring1][N],4.28644,0.666800244357,3.04136499056441
+242365,"Cc1cccc(-c2nnc([S-])n2CCC(=O)NCC(C)(C)C(N)=O)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][N][=C][Branch1][C][S-1][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch2],1.17712,0.730799598646,2.95325485608615
+159587,"COc1cc(C)c(S(=O)(=O)[C@H](C)c2nc(C3CC3)no2)cc1OC
+",[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][O][C],2.80752,0.784007744416,3.04398865597446
+135333,"Cc1cncc(NC(=O)C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)c1
+",[C][C][=C][N][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],0.04292,0.693301919526,5.28735039202134
+97647,"CCn1c(CCNC(=O)c2cccc(N(C)C)c2)n[nH]c1=S
+",[C][C][N][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=N][NH1][C][Ring2][Ring1][Ring1][=S],1.99909,0.803484785371,2.2964666106546
+108716,"[O-]c1c[n+]([O-])ccc1[C@H]1c2ccc(Cl)cc2CCc2cccnc21
+",[O-1][C][=C][N+1][Branch1][C][O-1][=C][C][=C][Ring1][#Branch1][C@H1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S],2.7208,0.503958123242,3.67383620935754
+158062,"Cc1cc(Cn2c([C@@H](C)Cl)nc3cc(Cl)c(Cl)cc32)no1
+",[C][C][=C][C][Branch2][Ring1][N][C][N][C][Branch1][=Branch1][C@@H1][Branch1][C][C][Cl][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][=C][=N][O][Ring2][Ring1][Ring2],4.98762,0.602460243345,2.98858250037009
+156635,"CC(=O)N/C(=C\c1ccccc1)C(=O)NNC(=O)Cc1ccc(Cl)cc1
+",[C][C][=Branch1][C][=O][N][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.2071,0.557501277943,2.10824192360486
+32886,"COc1ccc2ccccc2c1[C@H]1NC(=O)c2c(sc3c2CC[NH+](C)C3)N1
+",[C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@H1][N][C][=Branch1][C][=O][C][=C][Branch1][#C][S][C][=C][Ring1][Branch1][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][#C],2.3348,0.640450918302,4.17212343878714
+72593,"C=CCN(C(=O)[C@@H]([NH3+])c1c(C)n[nH]c1C)C1CCCC1
+",[C][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C][C][C][C][Ring1][Branch1],1.26674,0.804338814301,3.77103872645066
+240670,"COc1ccccc1C[C@@H](C)[C@H](O)C(C)C
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][C],2.8907,0.823050113404,2.75107450603352
+110378,"C[C@@H]([NH2+]CCC[C@H]1CCCC[C@@H]1O)c1ccc(S(C)(=O)=O)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][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],2.0458,0.749836120256,4.02457860712024
+203374,"CCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1C
+",[C][C][O][C][=C][Branch1][C][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][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][N][C][=C][Ring2][Ring1][#Branch2][C],3.88434,0.749762396628,2.55341933188349
+155021,"O=[N+]([O-])c1ccccc1CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][C][C@H1][C][C][C][O][Ring1][Branch1],4.4637,0.308417888088,2.74017073969333
+21946,"CC(C)CN(C(=O)COc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
+",[C][C][Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.8762,0.796063235035,2.66259009664045
+184251,"Cc1cccc(N(CCC(N)=O)C(=O)Cc2ccc[nH]2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][Ring2],1.77422,0.854238663786,2.48316513281809
+3351,"Cc1nn2c(C)c(C(=O)/C=C/c3ccccc3)nnc2c1-c1ccccc1
+",[C][C][=N][N][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][Ring1][P][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],4.30424,0.388069888712,2.34653010384986
+171525,"COc1ccc2oc(C)c(C(=O)Nc3c(C)cccc3C)c2c1
+",[C][O][C][=C][C][=C][O][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][P][=C][Ring2][Ring1][Branch1],4.61896,0.73383055771,1.99329289797383
+149518,"O=C(Nc1nc2ccccc2s1)[C@@H]1CCCN(c2ccc(-n3cccn3)nn2)C1
+",[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O][C][Ring1][P],3.1271,0.553740026602,2.86972577419371
+74135,"C[C@H](O)CCC(=O)N[C@@H](C)c1ccc(NC(N)=O)cc1
+",[C][C@H1][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2],1.5154,0.640143427539,2.69307855833661
+81144,"CC(C)COCCNC(=O)c1cc(F)c(Cl)cc1Cl
+",[C][C][Branch1][C][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],3.5349,0.629599557318,2.08158469013085
+177970,"O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1cccc([N+](=O)[O-])c1
+",[O][=C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][S][Ring1][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],4.4593,0.522660966656,2.10990333561751
+27281,"N#C[C@H]1COCCN1C(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1
+",[N][#C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.55988,0.838253043877,3.5561935109664
+113011,"CCOc1ccc2nc(SCc3ncoc3C(C)C)[nH]c2c1
+",[C][C][O][C][=C][C][=C][N][=C][Branch1][#C][S][C][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][C][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1],4.3653,0.655243837302,2.76473654399994
+614,"CC(C)c1nc2n(n1)CCC[C@H]2[NH2+]C[C@@H]1CCC[C@H](C)C1
+",[C][C][Branch1][C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][NH2+1][C][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],2.6261,0.923802010573,4.6044020699632
+118336,"Fc1ccc([C@H](CC(F)(F)F)NCc2ccc3c(c2)OCCO3)cc1
+",[F][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],4.3802,0.773486903837,2.70761216191723
+135863,"CC[C@@H](C)C(=O)Nc1c(C)cccc1C
+",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],3.28804,0.791924213945,2.14685580510789
+54631,"O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc2c(c1)CCC(=O)N2
+",[O][=C][Branch1][#C][C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2],0.4501,0.771775588218,2.36866719313029
+106687,"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)C[C@H]3CCCO3)C2)c1
+",[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][#Branch1][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=C][C][=Ring2][Ring1][Ring1],1.7924,0.772628059941,3.22884283560855
+198701,"CCOC(=O)c1cc2ccc3ccccc3c2s1
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring1][=N],4.2312,0.615529210694,1.97832696445345
+150318,"C#CCN1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1
+",[C][#C][C][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][C][Ring2][Ring1][C],3.9305,0.642411661074,2.21779242679822
+41058,"COc1ccc2c(CSC3=N[C@@H]4CCCC[C@@H]4N3)cc(=O)oc2c1
+",[C][O][C][=C][C][=C][C][Branch1][S][C][S][C][=N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Ring1][=Branch2][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],3.3052,0.850527043355,3.37985959623922
+136795,"Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1Cl
+",[C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][Cl],1.58452,0.837064555429,1.84234572426507
+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
+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
+271,"CN(Cc1ccno1)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn12
+",[C][N][Branch1][=Branch2][C][C][=C][C][=N][O][Ring1][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][=C][C][=C][C][=C][N][Ring2][Ring1][#Branch1][Ring1][=Branch1],1.6277,0.640208900691,3.7899823643272
+90176,"c1cc(CN(C2=[NH+]CCCS2)C2CC2)ccn1
+",[C][=C][C][Branch2][Ring1][C][C][N][Branch1][=Branch2][C][=NH1+1][C][C][C][S][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=N][Ring1][P],0.6195,0.866106336741,3.65148196645594
+126029,"Cc1nc(Br)ccc1NC(=O)N1C[C@H]2CCCC[C@H]2C1
+",[C][C][=N][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2],3.80642,0.76757678021,3.18306182419356
+200777,"COCC(=O)Nc1nc(-c2ccc(OC)c(Cl)c2)cs1
+",[C][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][=C][S][Ring1][=C],3.057,0.910789520521,1.95981579539144
+189790,"C[C@@H]1CN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CCO1
+",[C][C@@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][C][C][O][Ring2][Ring1][Ring2],1.332,0.671165087943,2.86583221938282
+117909,"O=C(Nc1cccnc1N1CCSCC1)[C@H]1C[C@H]1[N+](=O)[O-]
+",[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][S][C][C][Ring1][=Branch1][C@H1][C][C@H1][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],1.2385,0.672698446845,3.42627151158247
+235165,"Cc1cccc(OCCNC(=O)c2n[nH]c(C3CC3)n2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring2],1.79932,0.799124028208,2.35855823581679
+27452,"Cc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1F
+",[C][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P][F],3.58832,0.917846046259,1.73620752340617
+178662,"Cc1ccc(C)c(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)c1
+",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],3.47064,0.801798805428,1.99327540754031
+169631,"CCc1nn(-c2ccncn2)c(Cl)c1C(=O)[O-]
+",[C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][N][C][=Branch1][C][=O][O-1],0.2416,0.799282691077,3.10645316121862
+121234,"Cc1ccc(-c2cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)no2)cc1C
+",[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N][=N][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][C],4.22394,0.502109154633,2.33820167365798
+124670,"CCNC(=O)N1CC[C@H]2CC(=O)N([C@H](C(N)=O)C(C)C)CC[C@H]2C1
+",[C][C][N][C][=Branch1][C][=O][N][C][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][=C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][C][C@H1][Ring1][#C][C][Ring2][Ring1][Ring1],0.7863,0.805959588858,3.60858048429027
+40378,"CN(C)c1ccc(N)c(OCc2cccc(C#N)c2)c1
+",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][P],2.78548,0.859972006056,2.09125782835847
+53810,"COc1cc(F)ccc1N1CCN(C(=O)c2ccccc2C(C)=O)CC1
+",[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][P],2.9993,0.78234543734,1.94899787724027
+90953,"CC(C)(C)C(=O)N1CCCN(C(=O)c2ccc(Cn3cccn3)cc2)CC1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Branch1],2.652,0.833819659997,2.16878001042102
+74525,"CSc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cn1
+",[C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2],3.3636,0.388091836224,2.23859506934557
+159478,"Cc1nc(CN2CCC[NH+]3CCCC[C@@H]3C2)cs1
+",[C][C][=N][C][Branch1][P][C][N][C][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][O][=C][S][Ring1][P],1.09462,0.876350074711,4.56690465241072
+213663,"CN1CCO[C@H](CNC(=O)C2(C[NH3+])CCOCC2)C1
+",[C][N][C][C][O][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][NH3+1][C][C][O][C][C][Ring1][Branch2][C][Ring2][Ring1][C],-1.5281,0.689541958751,3.7884648349567
+211433,"CSC[C@@H](C)NC(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1
+",[C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][S],1.43924,0.874342058399,2.96460510567861
+238254,"C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)NC1CCCCC1
+",[C][C@H1][Branch2][Ring1][#C][O][C][=Branch1][C][=O][C][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][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],3.5728,0.720546173239,2.49737493427923
+1361,"CCc1cc(NC(=O)Cc2cccs2)nn1-c1ccccc1
+",[C][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6774,0.759900460066,2.24256446295599
+33176,"Fc1ccccc1[C@H](C[NH2+]C1CC1)CC1CCOCC1
+",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Branch2][C][NH2+1][C][C][C][Ring1][Ring1][C][C][C][C][O][C][C][Ring1][=Branch1],2.4518,0.849223870382,3.73771303076703
+72297,"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
+147278,"C[C@H](Nc1nccs1)C12CC3CC(CC(C3)C1)C2
+",[C][C@H1][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],4.1599,0.850170711582,4.33131818361165
+27088,"O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(Cl)c2)c1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][C],4.2957,0.584494148366,3.1174152803512
+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
+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
+242278,"C[C@H](CC(=O)c1cccs1)NC(=O)C[C@H](O)c1ccccc1
+",[C][C@H1][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.9493,0.764483075145,2.94189968506162
+146334,"Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCN(C(=O)C4CC4)CC3)C2=O)cc1C
+",[C][C][=C][C][=C][Branch2][Ring2][=C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C][C],2.61054,0.714912328252,2.93697438927033
+159717,"C[NH+](C)CCN(Cc1ccc(Br)cc1)C(=O)Nc1nncs1
+",[C][NH1+1][Branch1][C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1],1.4792,0.799873802186,3.26785561525127
+51068,"C[C@H]1CCCCN1C(=O)c1ccncc1C#CC[NH3+]
+",[C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#C][C][NH3+1],0.6896,0.766636791181,3.49261355290542
+207577,"COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)CN1C1Cc2ccccc2C1
+",[C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][N][Ring2][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],2.3854,0.62963570689,3.31474204049413
+167251,"Cc1[nH]c(CN[C@@H]2CCC[C@@H]3C2=CNN3c2ccc(C(C)(C)C)cc2)c[nH+]1
+",[C][C][NH1][C][Branch2][Ring2][C][C][N][C@@H1][C][C][C][C@@H1][C][Ring1][=Branch1][=C][N][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][NH1+1][=Ring2][Ring1][#Branch2],3.35412,0.763115619094,4.44063830853278
+137809,"C=C(C)CN1CCC[C@@H]([NH+]2CCCCC2)C1
+",[C][=C][Branch1][C][C][C][N][C][C][C][C@@H1][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N],1.0957,0.713332565809,4.61036893757204
+196455,"COC(C)(C)C(=O)N1CCC[C@@H](NC(=O)c2ccc(C(F)(F)F)nc2C)CC1
+",[C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][Branch1],2.94472,0.834469698777,2.98373953865894
+27031,"COc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][=C][Ring2][Ring1][=Branch1],3.3402,0.908010443418,2.28055148576911
+150388,"O=C(OC[C@@H](O)CO)c1ccccc1Nc1cc[nH+]c2cc(Cl)ccc12
+",[O][=C][Branch1][=Branch2][O][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=NH1+1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],2.5609,0.576120096148,3.55366935871982
+211771,"O=C([O-])[C@H]1CC=CC[C@H]1C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
+",[O][=C][Branch1][C][O-1][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][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],1.3672,0.843841198872,3.63926315397353
+140521,"CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1
+",[C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1],4.41258,0.697416974201,2.82235089510556
+219694,"CC1(C)C[C@@H](NC(=O)c2cc(Br)ccc2-n2cnnn2)CCO1
+",[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1][C][C][O][Ring2][Ring1][=Branch1],2.1122,0.885721099393,3.05636473738432
+170915,"O=C1CCC[C@@H]1CC[S@](=O)c1cccs1
+",[O][=C][C][C][C][C@@H1][Ring1][Branch1][C][C][S@][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],2.615,0.810620943409,3.77336934626907
+34565,"O=S(=O)(NCCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
+",[O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][N][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.5496,0.773289414289,1.86353585156126
+177461,"Cc1cccc(C)c1C(=O)NNc1c(F)cc(F)cc1Br
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br],4.10104,0.783746236452,2.32747519937954
+131866,"CC[C@H](C)[C@@H](O)C[NH2+][C@@H](C)c1cccnc1
+",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1],1.113,0.76874464184,4.31516860320103
+63211,"CS[C@H]1CCCC[C@H]1[NH2+][C@H]1CCN(c2cc(C)nn2C)C1=O
+",[C][S][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][NH2+1][C@H1][C][C][N][Branch1][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][Ring1][N][=O],1.07142,0.91383488435,4.80272676949694
+243726,"CCc1nn(C)cc1CNC[C@@H](O)c1ccc(Cl)s1
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],2.5206,0.860325509254,3.20141790704184
+241553,"Cc1ccc(-c2nc(NC(=O)c3ccncc3Cl)sc2C)s1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][S][C][=Ring1][#C][C][S][Ring2][Ring1][Branch1],4.78914,0.706705521562,2.41201144651678
+206406,"COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch2],2.2196,0.714148338614,2.34159878127415
+187203,"CC(C)N1CCO[C@@H](C(=O)Cc2ccc(F)cc2F)C1
+",[C][C][Branch1][C][C][N][C][C][O][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][P],2.1856,0.850665974272,2.90328264253457
+174596,"CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)N[C@@H](C)C(=O)N2CCCCC2)C1
+",[C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],2.1138,0.743316307377,3.15018748829212
+114529,"O=C(NCc1cccc(Cl)c1)c1cc(-c2ccccc2)[nH]n1
+",[O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O],3.6601,0.751618261133,1.90580869372522
+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
+150912,"CC(=O)N[C@@H]1CCCN(C(=O)Nc2nnc(C(C)C)s2)C1
+",[C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][Ring1][P],1.7939,0.897052068524,2.83074828286346
+65448,"C/C(=N\NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1)c1ccc(O)cc1
+",[C][/C][=Branch2][Ring2][Ring1][=N][\N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=N][NH1][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],4.6033,0.324981749291,2.174653873587
+92380,"CN(Cc1ccccc1)S(=O)(=O)c1ccc(/N=C/c2ccccc2Cl)cc1
+",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][#C],4.9113,0.529847477844,2.09379729050935
+94844,"NC(=O)[C@@H]1CCCN(C(=O)CN2CCc3c(F)ccc(F)c3C2)C1
+",[N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch2][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],1.0468,0.90864828539,2.87275929626414
+221139,"Clc1ccc(C[NH2+]Cc2ccncc2)c(Cl)c1
+",[Cl][C][=C][C][=C][Branch1][N][C][NH2+1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][S],2.652,0.903877064698,3.09353000413255
+69582,"COc1ccc(NC(=O)[C@H]2C(=O)N[C@]34CCCC[C@@H]3[C@H]2c2ccccc2O4)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][=Branch1][C][=O][N][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][O],3.4424,0.768339863747,4.39519732416975
+235177,"Cc1ccc(/C=C/C(=O)N2CCOCC2)o1
+",[C][C][=C][C][=C][Branch1][#C][/C][=C][/C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][#C],1.46002,0.717047527498,2.23110666932827
+117121,"Cc1nc(CNC(=O)c2cc(F)ccc2Br)c(C)s1
+",[C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][=C][Branch1][C][C][S][Ring2][Ring1][C],3.59154,0.902406692299,2.33604420979671
+222614,"COc1cccc(C(=O)N2CCCN(C(C)=O)CC2)c1F
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][C][F],1.5287,0.838728471446,1.96438393873456
+72370,"CC(=O)CCc1ccc(OC(=O)c2scnc2C2CC2)cc1
+",[C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P],3.7613,0.583728409961,2.46820003212472
+57771,"CC(C)(C)c1csc(C[C@H]2CCC[C@H](Br)C2)n1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch1][=N][C][C@H1][C][C][C][C@H1][Branch1][C][Br][C][Ring1][#Branch1][=N][Ring1][=N],4.9368,0.674495153198,3.57779388379282
+211046,"N#CC1=C(N)N(c2ccc(F)cc2)C2=C([C@@H]1c1cccs1)S(=O)(=O)CC2
+",[N][#C][C][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][O][C@@H1][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][=N],3.21498,0.841847839283,3.36233719684245
+98892,"O=C(CN1C(=O)CCC1=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1
+",[O][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],0.9466,0.680231517955,2.92682194773714
+90605,"Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)CC2CCCCC2)n1
+",[C][C][=N][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][Branch2][Ring1][Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][O],4.92744,0.738947091803,3.17079095746236
+227947,"NS(=O)(=O)c1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)cc1
+",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][S][/C][=C][\S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1],3.9235,0.669172727723,2.33505963499381
+105980,"COc1ccccc1NC(=O)NCN1C(=O)c2ccccc2C1=O
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.0704,0.846181441298,1.97165112978187
+83024,"O=C(CCCC1CCCC1)N1CCCN(C(=O)c2cccs2)CC1
+",[O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C],3.7831,0.787971673597,2.13246181497903
+246844,"CSC[C@H](C)C(=O)Nc1nc2ccc(C)cc2s1
+",[C][S][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],3.54232,0.909095542717,2.68333018921897
+152436,"Cc1ccc(-n2nnnc2SCc2cc(C)on2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],2.55944,0.685391722844,2.21850730732778
+197344,"C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)N2CC[C@@H](C)[C@@H](O)C2)C1
+",[C][C@H1][C][C@@H1][Branch1][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][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][Ring2][Ring1][#Branch2],3.0393,0.827459983935,3.37759212168789
+74888,"C[NH+](Cc1ccc2nsnc2c1)Cc1ccccc1C(=O)[O-]
+",[C][NH1+1][Branch1][#C][C][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0.2697,0.751369188357,4.13819565887535
+145796,"Cc1cc(C(=O)N2CC[C@H](C)[C@H](O)C2)c(Cl)cc1F
+",[C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][=C][Branch1][C][Cl][C][=C][Ring1][P][F],2.63042,0.858822590756,2.96042950435808
+161545,"C[C@@H]1CCCN(C(=O)C2CC[NH+]([C@H]3CCC[C@H](C4CC4)C3)CC2)C1
+",[C][C@@H1][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][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][C][Ring2][Ring1][#Branch1],2.5086,0.842157815395,4.47223894582874
+99403,"Cc1cccc(NC(=O)[C@@H](C)Sc2nnnn2-c2ccc(Cl)cc2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2],3.74342,0.669524793555,2.42747326700933
+138632,"C[C@@H](CNC(=O)[C@H]1CCCN1C(=O)CC(C)(C)C)c1ccsc1
+",[C][C@@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1],3.395,0.878074963949,3.18562854324501
+104422,"O=C(NOCc1ccccc1)C(=O)Nc1cc(F)ccc1Cl
+",[O][=C][Branch1][N][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl],2.6656,0.668925513832,2.04650648373762
+217803,"O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCC(n2cccc2)CC1
+",[O][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring1][#C][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O],5.2442,0.592735413096,2.46456831389343
+5782,"O=c1cc(C(O)(c2ccccc2)c2ccccc2)cc[nH]1
+",[O][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][Ring2][Ring1][Ring2],2.6591,0.770129416031,2.237923317784
+22063,"CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(-c4cccnc4)nn32)cc1
+",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][O][Ring1][S][C][=C][Ring2][Ring1][=Branch2],2.9855,0.721458127136,3.14293811558202
+10744,"CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Br)cc2)o1
+",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][=C],5.1964,0.586461339492,2.85475047397628
+48432,"Cc1nc(NC(=O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)sc1C(=O)N(C)C
+",[C][C][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][S][C][=Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],0.41502,0.773446819824,2.85732955049327
+219162,"Cc1ccc(N2C(=O)/C(=C\c3ccc(C#N)cc3)NC2=S)cc1C
+",[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][/C][=Branch1][=C][=C][\C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][Ring1][#C][=S][C][=C][Ring2][Ring1][=Branch1][C],3.43732,0.661474558165,2.33032878562033
+170038,"C#CCN1CCN(C(=O)N[C@@H]2CCCC[C@H]2C)CC1
+",[C][#C][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][S],1.5255,0.77413331583,3.03791939877738
+173190,"Oc1ccccc1Nc1ncnc2sc3c(c12)CCC3
+",[O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1],3.6292,0.686839811904,2.25950640816849
+214305,"COc1ccc(OC)c(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c1
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#C][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][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][N],4.2038,0.503941352312,2.06988145979389
+214396,"FC(F)(F)c1ccc(NN2CCCCC2)cn1
+",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][#Branch2][N][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][=N],2.9132,0.860501698818,2.45638581260979
+38048,"O=C([C@H]1COc2ccc(F)cc2C1)N1CCC[C@@H]1c1ccc(F)cc1
+",[O][=C][Branch2][Ring1][C][C@H1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.8796,0.801334857815,2.89343451194233
+92264,"Cc1cnc(N[C@@H]2COC3(CC[NH2+]CC3)C2)nc1
+",[C][C][=C][N][=C][Branch2][Ring1][C][N][C@@H1][C][O][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][Ring1][P],0.08182,0.800238599482,4.8997310017929
+44396,"CCCCc1ccc(Nc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c2N)cc1
+",[C][C][C][C][C][=C][C][=C][Branch2][Ring1][P][N][C][=N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][C][N][C][=C][Ring2][Ring1][#Branch2],3.2857,0.617936492679,3.04911406770323
+142293,"COc1ccc([C@@H](C)[C@H](C)Br)c(C)c1
+",[C][O][C][=C][C][=C][Branch1][#Branch2][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][Br][C][Branch1][C][C][=C][Ring1][N],3.89052,0.721870637516,2.8921578323518
+168635,"Cc1cc(Cl)ccc1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
+",[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S],1.71632,0.805446526612,3.14381780107292
+199533,"CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(C)n(C3CC3)c2C)C1
+",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C][C][Ring1][P],1.59364,0.893322394292,3.0945875089056
+142779,"Cc1c(Cl)ccc2c(=O)c(C(=O)NCc3ccccc3)c[nH]c12
+",[C][C][=C][Branch1][C][Cl][C][=C][C][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][C][Ring2][Ring1][=Branch1][=Ring1][P],3.41992,0.758559266302,2.03307113392058
+240363,"c1ccc(-c2n[nH]c(SCCOC[C@H]3CCCO3)n2)nc1
+",[C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][NH1][C][Branch1][=N][S][C][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][#C][N][=C][Ring2][Ring1][Branch1],2.1544,0.626163202022,3.1284785594834
+232123,"CC[C@H](NC(=O)NNC(=O)COc1ccc(C#N)cc1)c1cccc(Cl)c1
+",[C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.07218,0.655552200816,2.63388287891123
+165335,"Cc1cc(NC(=O)[C@H](C)SCc2ncn(-c3ccccc3)n2)no1
+",[C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][=N][O][Ring2][Ring1][#Branch1],2.82412,0.735552675074,2.99075125952476
+197953,"Cc1cccnc1C[NH2+][C@H](C)Cn1c[nH+]c(C)c1C
+",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][NH2+1][C@H1][Branch1][C][C][C][N][C][=NH1+1][C][Branch1][C][C][=C][Ring1][=Branch1][C],0.77456,0.862186001368,4.85817291429874
+151896,"CCc1nnc(NC(=O)COc2ccc3ccc(=O)oc3c2)s1
+",[C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][S][Ring2][Ring1][Branch1],2.2244,0.722374922315,2.26511669605076
+185646,"CC[C@@H](C)C(=O)Nc1ccc(N2CCCC2=O)c(C)c1
+",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][C][C][=C][Ring1][=N],3.10642,0.905119976372,2.44293578938772
+80874,"CCCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1
+",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][P],4.9843,0.764308274221,1.77266525374307
+192187,"CN(C)c1cc(C(F)(F)F)cc(-c2ccc(C=O)cc2)n1
+",[C][N][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][=N][Ring2][Ring1][C],3.6459,0.788865574867,2.32612702124189
+213578,"CC(C)(C)Oc1cc(C(=O)N[C@@H]2CCC[C@]2(C)CO)ccn1
+",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][C][C][O][=C][C][=N][Ring1][P],2.5398,0.894905064659,3.54347970987552
+245684,"CCc1nnc(SCc2nonc2C)n1C
+",[C][C][C][=N][N][=C][Branch1][O][S][C][C][=N][O][N][=C][Ring1][Branch1][C][N][Ring1][=N][C],1.36122,0.758381781925,2.70663462919449
+161746,"Cc1noc(C)c1[C@@H](C)CNCc1ccccn1
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.57974,0.877162065765,2.8737510760968
+41764,"C=Cc1ccc(C(=O)F)cc1
+",[C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][F][C][=C][Ring1][=Branch2],2.4393,0.591400764332,2.33344033629723
+49406,"CCCCOc1ccc([C@@H]([NH3+])Cc2ccc(C)cn2)cc1
+",[C][C][C][C][O][C][=C][C][=C][Branch1][P][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring1][S],3.09462,0.78481386204,3.01289284519768
+71062,"C/[NH+]=C(/NCc1nc(C)no1)N1CCC[C@H](C)C1
+",[C][/NH1+1][=C][Branch1][=N][/N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],-0.73408,0.560194909863,3.82946419826874
+89174,"N#Cc1c(N)nc2c(c1N)[C@H](C(C#N)C#N)c1ccccc1O2
+",[N][#C][C][=C][Branch1][C][N][N][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][N][C@H1][Branch1][Branch2][C][Branch1][Ring1][C][#N][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P],2.01864,0.822654635915,3.77736808427781
+34404,"Cc1nn(C)c(C)c1OS(=O)(=O)c1cnn(Cc2ccccc2)c1
+",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N],2.04944,0.663798756426,2.45989158699805
+70817,"CN(C)S(=O)(=O)c1cccc(Cn2ccnc2S(C)(=O)=O)c1
+",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][N][C][=C][N][=C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S],0.5852,0.807376509313,2.44419141455312
+104466,"Cc1noc(/C=C/c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
+",[C][C][=N][O][C][Branch1][#C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],4.36842,0.596751910751,2.55684776009256
+245158,"NC(=O)c1c(NC(=O)CSc2nncn2-c2ccccc2)sc2c1CCC2
+",[N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring1][Branch1],2.6472,0.618261673997,2.35597921627589
+165185,"[NH3+][C@@]1(C(=O)[O-])CCC[C@H](Oc2ccc([N+](=O)[O-])c(F)c2)C1
+",[NH3+1][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2],-0.2141,0.628761283168,4.1439839812181
+248646,"O=C1C[C@H]2C=CC[C@H]2[C@@H](CI)O1
+",[O][=C][C][C@H1][C][=C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][Ring1][C][I][O][Ring1][O],1.9292,0.318769382579,4.38397259012438
+92528,"CCc1ccccc1NC(=O)Cc1csc(NC(=O)c2ccc(OC)cc2)n1
+",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring1][S],4.1476,0.605570670266,1.93256619850882
+24216,"Cc1ccccc1NC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][N][C][#N][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][O],3.6804,0.673700353736,2.6932261549065
+4522,"[N-]=[N+]=NC[C@H](Nc1ccc(Br)cc1)C(=O)[O-]
+",[N-1][=N+1][=N][C][C@H1][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],1.2898,0.506108431986,3.51266693088307
+172810,"COc1cc(F)cc(CNC(=O)NCc2ccccc2CN2CCCC2=O)c1
+",[C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring1][#Branch2],2.9561,0.762630664844,2.19924485235497
+208930,"O=C(NCc1ccc(CN2CCOCC2)cc1)N[C@H](c1ccccc1)c1ccccn1
+",[O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],3.5026,0.604750955262,2.56652934977259
+191726,"O=C1[NH+]=c2ccccc2=C[C@H]1CN(Cc1ccccc1)C(=O)c1ccncc1
+",[O][=C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C@H1][Ring1][#Branch2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],0.0613,0.710007840304,3.57411042796476
+246166,"Fc1ccc(Br)c(C[NH2+]CCCO[C@@H]2CCOC2)c1
+",[F][C][=C][C][=C][Branch1][C][Br][C][Branch1][=C][C][NH2+1][C][C][C][O][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][C],1.8472,0.778312413555,3.88998865780052
+117888,"COc1ccc(OC)c(/C=C/C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Branch2],3.46978,0.674903317918,2.90011967057013
+98271,"C=C(CC)C[C@H](O)[C@](C)(CC)N1CCOCC1
+",[C][=C][Branch1][Ring1][C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][C][N][C][C][O][C][C][Ring1][=Branch1],2.2045,0.725756777715,3.87228229907781
+33548,"C[C@@H]1Cc2ccccc2N1C(=O)COc1ccccc1F
+",[C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.1823,0.853958587145,2.3449474605823
+81564,"[NH3+][C@H]1C=C(Cc2nc3ccccc3s2)CC1
+",[NH3+1][C@H1][C][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C],2.1695,0.79319299438,3.61060637441826
+103215,"C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
+",[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.5131,0.560364381408,2.63206307650823
+883,"CCS(=O)(=O)CCN(C)Cc1c[nH]nc1-c1ccc(C)cc1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.25162,0.851176306525,2.75193924621576
+209674,"C#CC[C@H](NC(=O)c1cc(F)ccc1O)C(N)=O
+",[C][#C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][N][=O],0.1383,0.680754679642,2.84644734306512
+187103,"Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
+",[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],4.85402,0.591483374643,1.84445797257137
+32459,"CC[C@H](OC(=O)[C@H]1CCN(C(C)=O)C1)c1ccc(F)cc1F
+",[C][C][C@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.8275,0.797896760019,3.02918509449091
+67397,"COCC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1c1cccnc1
+",[C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@H1][Ring1][=Branch2][C@@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1],-1.0653,0.823933963991,4.13169783799746
+247227,"CO[C@H](C)C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1
+",[C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C],1.7858,0.9221812569,2.44662995900145
+132383,"Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc([N+](=O)[O-])c(O)c2)c(C)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][Branch1][C][C][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][Branch1][C][C][=C][Ring2][Ring1][#Branch2],2.93636,0.614092935303,2.25742019260725
+197632,"Cc1ccc(N2C(=O)CCSC2=S)cc1C
+",[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][S][C][Ring1][#Branch1][=S][C][=C][Ring1][=C][C],3.05824,0.707175416013,2.39717295087281
+5778,"Cc1ccn2cc(C(=O)NCCc3cc(F)cc4c3OCOC4)nc2c1
+",[C][C][C][=C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][=Branch2],2.62082,0.778972512331,2.72893348946366
+93207,"Cc1cc(Br)cnc1Sc1nc(CC(=O)[O-])cs1
+",[C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][S][C][=N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][S][Ring1][=Branch2],2.05262,0.85325564582,3.17309634906884
+102888,"OCCSc1ccc(F)cc1
+",[O][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.9101,0.706915783428,1.83759438096224
+219985,"CCC[C@@H]([NH3+])c1noc([C@@H]2Cc3ccccc3S2)n1
+",[C][C][C][C@@H1][Branch1][C][NH3+1][C][=N][O][C][Branch1][=C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring1][=C],2.5422,0.929883611832,4.13242270880069
+199401,"CCOC(=O)C1=C(COC(=O)c2oc3c(F)cccc3c2C)NC(=O)N[C@H]1C
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C@H1][Ring2][Ring1][=Branch1][C],2.55562,0.758649758813,3.09859672946814
+245031,"NC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)c[nH]1
+",[N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1],0.758,0.815192627987,2.83430609172224
+29804,"CCC[C@H](COC)N1CCC(=O)N2CCCC[C@H]2C1=O
+",[C][C][C][C@H1][Branch1][Ring2][C][O][C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][N][=O],1.4149,0.773895907716,3.32074165357471
+20962,"Fc1ccc([C@@]2(c3noc(-c4cn[nH]c4)n3)CCOC2)cc1
+",[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@][Branch1][P][C][=N][O][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][C][O][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1],2.3052,0.804141155127,3.3705492683428
+30434,"Cc1noc(-c2ccc(C(=O)NCCCCN3CCOCC3)cc2)n1
+",[C][C][=N][O][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2],1.88722,0.777556910268,2.10296377569192
+209515,"CN(CC(=O)N1CCC(c2ccccc2)CC1)S(=O)(=O)c1ccccc1C#N
+",[C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],2.58498,0.774590346005,2.22334561671719
+214400,"CC[C@@](C)([C@@H](O)c1cccc(OC)c1)[NH+]1CCCCC1
+",[C][C][C@@][Branch1][C][C][Branch1][P][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1],1.9661,0.867954745987,4.27285758764064
+2418,"O=C1c2ccc(Oc3cccc(NC(=O)C(F)(F)F)c3)cc2C(=O)N1C[C@H]1CCCO1
+",[O][=C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C@H1][C][C][C][O][Ring1][Branch1],3.7547,0.703739754943,2.83150226523794
+56066,"COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)ccc1O
+",[C][O][C][=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][NH1][C][=Branch1][C][=S][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][O],3.34729,0.566436351176,3.3334328933043
+85537,"C[C@H]1CCCCN1C(=O)[C@@H](C)NC(=O)c1cnc(Oc2ccccc2)cn1
+",[C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N],2.7882,0.871870535556,2.98079335348782
+167864,"Cc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1C(=O)[O-]
+",[C][C][O][C][Branch1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=Ring1][#C][C][=Branch1][C][=O][O-1],2.18012,0.635884821613,2.74650957700868
+124384,"Cc1ccc([S@@](=O)CC(=O)N[C@H](C)c2ccccc2)nc1
+",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S@@][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2],2.37502,0.922830719895,3.09025453635431
+125601,"O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1cc2ccc3cccnc3c2[nH]1
+",[O][=C][Branch2][Ring1][#Branch2][N][C][C][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][Ring1][=N],2.3802,0.41036123841,3.3224831826578
+28246,"C=C(C)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(OC)c1
+",[C][=C][Branch1][C][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],4.6197,0.430482052905,2.10128978052395
+66220,"Cc1ccc(CN2C[C@@H](C(=O)N3CC[C@@H](C(N)=O)C3)CC2=O)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch1],0.67732,0.897048236807,2.7984946101805
+205771,"CC(=O)Nc1ccc(OS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c2ccccc12
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1],4.3091,0.452255697246,2.44859097316517
+36407,"CC(=O)N1N/C(=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)C[C@H]1c1cccs1
+",[C][C][=Branch1][C][=O][N][N][/C][=Branch2][Ring1][S][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S][=O][C][C@H1][Ring2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],2.69994,0.568014712043,3.31832075518674
+193324,"CCOc1ccc(NC(=O)C[NH+]2CCC(c3nnc(C(C)C)o3)CC2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2],1.9927,0.779748820378,3.3786502375623
+33854,"COc1ccc(NC(=O)CN(C)C(=O)c2cccc(N3CCCC3=O)c2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][Branch1][C][C][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][#Branch2],2.5327,0.832634162672,1.99129809967727
+93703,"COC(=O)[C@@H]1C[C@@H]1C(=O)N1C[C@H](n2cccn2)Cc2ccccc21
+",[C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],1.8226,0.813201756729,3.61392389566151
+156052,"C[C@@H](Sc1nnc(CN2CCCC2=O)o1)c1nc(-c2cccc(C(F)(F)F)c2)no1
+",[C][C@@H1][Branch2][Ring1][Ring2][S][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][O][Ring1][N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][#C],4.1141,0.509360168731,3.16672497696072
+7491,"CS(=O)(=O)[N-]c1ccccc1NC(=O)C[C@H](O)c1ccccc1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7136,0.845006698346,3.28120197850858
+56477,"CCN(CCc1ccncc1)[C@@H](C)c1cccc(O)c1
+",[C][C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],3.4128,0.85585198862,2.61198080963063
+94822,"Cc1nn(C)c2c1[nH]c(=S)n2-c1ccccc1F
+",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.86911,0.679565834557,2.71079542599191
+156674,"C=CCOC(=O)C1=C(C)NC(=O)[C@@]12C(C(=O)OCC)=C(N)Oc1ccccc12
+",[C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C@@][Ring1][#Branch1][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],1.1832,0.585404873467,3.76470119898889
+152584,"Cc1cc(Br)c(O)c(C(=O)Nc2ccccc2CC(=O)N(C)C)c1
+",[C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1],3.34612,0.824565765327,2.14759398742197
+195408,"O=[N+]([O-])c1cccc(N[C@@H]2CCCc3cccnc32)c1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][S][N][C@@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][P],3.4793,0.668832630255,2.68066899893679
+82962,"CCOC(=O)c1ccc(C[NH+]2CCC(c3cnn(C)c3)CC2)o1
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][N][O][Ring2][Ring1][C],1.1523,0.850986290906,3.71666145129551
+41107,"C[C@H](NC(=O)C1CCCC1)c1ccccc1N
+",[C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N],2.6362,0.784432060278,2.29374080660607
+57423,"COc1ccccc1-c1ccc(C[C@@]2(C(=O)N(C)C)CC[NH+](Cc3cccc(C)n3)C2)cc1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][Ring1][C][C@@][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],3.17152,0.600324865065,3.92486212803778
+62413,"C[C@H]1C[C@H]1C(=O)N(CC#N)C1CCCC1
+",[C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#N][C][C][C][C][C][Ring1][Branch1],1.93718,0.666047141554,3.25518281107992
+130718,"O=C(NCc1nc(-c2cccs2)n[nH]1)c1cc(-c2ccccc2)on1
+",[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][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O],3.1182,0.56823409083,2.39794770187311
+224280,"C=CCN(C(=O)CCCc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1
+",[C][=C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][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],2.51942,0.71854512903,2.78528683427781
+1492,"CCN1CC(=O)Nc2cc(C(=O)N[C@H]3CCO[C@@H]3c3ccccc3)ccc21
+",[C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=Branch2],2.725,0.869759399322,3.26315006600608
+202093,"CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1cccs1
+",[C][C][N][C][Branch2][Ring1][C][S][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][N][=C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1],4.227,0.364110722298,2.17620340933747
+135933,"CCOc1ccc(/N=C(\NC)S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][S][/N][=C][Branch1][Ring1][\N][C][S][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][=Branch2],4.0109,0.435762317219,3.01424089795787
+28135,"NC(=O)[C@H]1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)C1
+",[N][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2],1.472,0.844058282618,2.57655716341982
+108268,"C[C@H]1CCCN(C(=O)Nc2ccccc2-n2ccnn2)[C@H]1CO
+",[C][C@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=N][Ring1][Branch1][C@H1][Ring2][Ring1][Ring2][C][O],1.892,0.911447720658,3.31277759419407
+153921,"Cc1cc(C)cc([C@H]2OCC[C@H]2C[NH2+]C(C)C)c1
+",[C][C][=C][C][Branch1][C][C][=C][C][Branch1][#C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][NH2+1][C][Branch1][C][C][C][=C][Ring1][P],2.35284,0.870235068674,4.12982577868068
+240654,"CSCC(=O)N1CCO[C@H](c2nc(C(C)(C)C)n[nH]2)C1
+",[C][S][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][Ring1][#C],1.3651,0.922058161685,3.47211285232478
+234131,"Cc1c(C(=O)NCc2ccc(C[NH+]3CCC[C@@H](C)C3)cc2)cnn1-c1ccc([O-])nn1
+",[C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=N][N][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O-1][N][=N][Ring1][#Branch1],0.78912,0.624251660874,4.36941247634302
+180113,"CC(=O)Nc1ccc(C[NH+]2CCCCC[C@@H]2c2cc(C)no2)cc1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],2.64162,0.903842948452,4.06846959146139
+178894,"CC1(C)CCC(O)(CNC(=O)N2CCCCCC2)CC1
+",[C][C][Branch1][C][C][C][C][C][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],2.9033,0.811157982657,2.44241607011671
+132371,"Cc1cc(C[S@](=O)Cc2nc(C3CC3)no2)c2ccccc2n1
+",[C][C][=C][C][Branch2][Ring1][Branch1][C][S@][=Branch1][C][=O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],3.25252,0.7076304271,3.13892606067641
+124540,"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)c1cccc(Cl)n1
+",[C][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1],0.3355,0.740761087983,3.70547970646718
+234051,"N#Cc1cccc(NC(=O)c2ccc(C[C@H]3CC(=O)NC3=O)cc2)c1
+",[N][#C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][C@H1][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1],2.01578,0.840304673612,2.58862299615342
+113370,"COc1cc(C)c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1OC
+",[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][O][C],4.97092,0.728251916956,1.96528665014386
+9228,"COc1ccccc1[C@@H]1CCCN1C(=O)CCCCNC(N)=O
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][C][Branch1][C][N][=O],2.1973,0.757813039018,2.49670958945532
+106702,"CCOC(=O)c1c[nH+]c2ccccc2c1N1CCC(C(=O)OC)CC1
+",[C][C][O][C][=Branch1][C][=O][C][=C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2],2.22,0.798430344371,3.05832100865768
+149599,"COCCNC(=O)[C@@H](C)Sc1nnc(-c2ccccc2C)n1C
+",[C][O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C],2.03372,0.622669687358,2.5466289015855
+48831,"COc1ccc(C2(NC(=O)c3cnn(C(C)C)c3)CCCCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][C][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],4.062,0.85926261912,2.44536347886353
+71092,"Cc1cc(C)c2oc(=O)cc(CN3CCN(c4ccccc4)CC3)c2c1
+",[C][C][=C][C][Branch1][C][C][=C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=Branch2],3.73204,0.656629936435,2.09454333561751
+131704,"C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)C[C@]1(C)[C@@H](O)CC[C@H](C=O)[C@@H]21
+",[C][=C][C][=Branch1][C][=O][O][C@@H1][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@H1][Branch1][Ring1][C][=O][C@@H1][Ring1][#C][Ring1][#Branch2],0.4411,0.42224587943,4.78705064917516
+150987,"COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O
+",[C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][Ring2][Ring1][C][=O],3.5597,0.617640221964,2.93626931451757
+240252,"CC(=O)c1ccc(-c2ccnc(Cl)n2)cc1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=C][Ring1][=N],2.9996,0.584462745819,1.88355770611756
+239795,"CC1CCC(NC(=O)c2cccc3[nH]ccc23)CC1
+",[C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][C],3.4764,0.830048837802,2.03107831415389
+207860,"Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1
+",[N][C][=N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][S][Ring2][Ring1][C],3.9635,0.545389617685,2.12860581165638
+142125,"O=C(NCc1nnnn1-c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
+",[O][=C][Branch2][Ring1][Branch1][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.9744,0.771427647481,2.12901161552332
+92995,"CC(=O)c1cccc(NC(=O)CCCc2nnc3ccccn23)c1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],2.8933,0.702252755479,2.08805487756861
+107764,"COc1ccc([C@H](C)[NH2+][C@@H]2CCN(C(C)=O)C2)c(OCc2ccccc2)c1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][NH2+1][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],2.5194,0.814754502328,3.54306048635496
+63853,"CC[C@H](NC(=O)N[C@@H](c1ccccc1C)C1CC1)C(=O)N1CCOCC1
+",[C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],2.38272,0.819666930731,3.07331982529257
+183442,"CC[C@H](C(=O)[O-])N(C)C(=O)NCC(C)(C)S(C)(=O)=O
+",[C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],-1.0205,0.708656465746,3.86238376567137
+205774,"COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2cccc(Br)c2)CC1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1],2.3395,0.656568198643,2.10150225735612
+128535,"CCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SC)nn21
+",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][N][C][=N][C][Branch1][Ring1][S][C][=N][N][Ring1][#Branch1][Ring2][Ring1][C],4.0568,0.772697330232,3.43232134044969
+245052,"CC1(C)NC(=O)N(CCCNC(=O)C(C)(C)c2ccccc2)C1=O
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O],1.8009,0.620518456938,2.32621150221487
+206157,"CCCN(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)[C@H]1CCS(=O)(=O)C1
+",[C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=N][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring1][=C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.2572,0.70398629588,4.01229998615499
+109619,"Cc1nc(NC(=O)[C@H](C)Sc2nnc(C)n2N)sc1C
+",[C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][S][C][=Ring2][Ring1][C][C],1.49296,0.661753998032,2.93354963554157
+151195,"CC[C@@H](C)NC(=O)C[NH+]1CCN(C(=O)NCCc2ccccc2)CC1
+",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P],0.0539,0.670822802867,3.6066994858609
+7077,"CC[C@H](C[NH2+]C)Cc1nc(C)cs1
+",[C][C][C@H1][Branch1][Ring2][C][NH2+1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],1.21342,0.767975972125,4.22008128246665
+108697,"NNC(=O)c1cn(CCN2CCN3C(=O)NC[C@H]3C2)nn1
+",[N][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring1][C][C][N][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][N][=N][Ring1][P],-2.409,0.341841552912,3.30738207596691
+218779,"C[C@H]1CN(c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
+",[C][C@H1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][Ring2][Ring1][#Branch1],1.2215,0.682860967624,2.88017422163728
+30618,"CCC(=O)N1CCCN(C(=O)c2cc(C)n(C)n2)CC1
+",[C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][C][Ring1][S],0.81302,0.817221235771,2.19988166951731
+101332,"C[C@H]1CC(=O)Nc2ccc([N+](=O)[O-])cc2N1C
+",[C][C@H1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Ring1][#C][C],1.7617,0.598498257562,2.89818436847898
+48573,"N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1Cl
+",[N][#C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl],2.79348,0.805449154756,2.35852348769913
+110516,"O=C(OC1CCCCC1)c1ccccc1F
+",[O][=C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.3152,0.704669398149,1.76955115093362
+203163,"COc1ccccc1OCC(=O)Nc1ccccc1I
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][I],3.3173,0.79211639605,1.67520324478415
+208366,"CCC(CC)C(=O)Nc1ccccc1[C@H](C)CC
+",[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C],4.5748,0.748684202449,2.39104816724094
+136006,"CCOC(=O)c1cc(C(=O)NN2Cc3ccccc3C2)cc([N+](=O)[O-])c1
+",[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],2.4321,0.501954900571,2.370055622235
+219954,"O=C1c2ccccc2[C@@]2(O)NC(=S)N[C@]12O
+",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][O][N][C][=Branch1][C][=S][N][C@][Ring1][=C][Ring1][#Branch1][O],-0.8057,0.461757427922,3.94953245041472
+85911,"O=C1[C@@H]2C[C@@H](C[NH+]2Cc2ccccn2)N1c1cccc(Cl)c1
+",[O][=C][C@@H1][C][C@@H1][Branch1][=C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.3076,0.937804450359,4.97167383248347
+65253,"OCC1CC[NH+](Cc2cccc(NC3CCCCCC3)c2)CC1
+",[O][C][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][C][C][Ring2][Ring1][Branch1],2.6085,0.728201785888,3.3412112661865
+102505,"O=C(CCCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)Nc1ccc(O)cc1
+",[O][=C][Branch2][Ring1][=N][C][C][C][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][S][C][Ring1][=C][=S][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],3.7179,0.36854063315,2.24611114738905
+50131,"Cn1cccc1[C@@H]1CCC[NH+]1CC(=O)Nc1sc2c(c1C(N)=O)CCC2
+",[C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][C][C][C][NH1+1][Ring1][Branch1][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],1.0327,0.741849444069,4.33085309786968
+193099,"Cc1nccn1-c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])c(O)c2)cc1
+",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2],3.69062,0.318717918257,2.40688259799896
+44708,"COC(=O)C[C@@H](C=O)C(=O)OC
+",[C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][Ring1][C][=O][C][=Branch1][C][=O][O][C],-0.4624,0.340012233579,3.10075083580114
+94826,"COC(=O)CN1CCNC[C@@H]1C#N
+",[C][O][C][=Branch1][C][=O][C][N][C][C][N][C][C@@H1][Ring1][=Branch1][C][#N],-1.04322,0.582141987214,3.30810051323588
+3460,"Cc1cc(OC(F)F)c(C(=O)N2CCSC2)s1
+",[C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][S][C][Ring1][Branch1][S][Ring1][S],2.80442,0.846393102733,2.85320406138229
+239267,"O[C@H](C[NH+]1CCC(OCc2ccc(F)cc2)CC1)c1ccc(F)cc1
+",[O][C@H1][Branch2][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][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.2623,0.841535537084,3.60624661478831
+160714,"CC[C@@H](NC(=O)c1cccc(SCC#N)c1)c1cccc([N+](=O)[O-])c1
+",[C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch1][S][C][C][#N][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],4.09158,0.441144067669,2.77120771368941
+109101,"CC(=O)Nc1cc(Cl)ccc1NC(=O)c1cc(C(N)=O)cs1
+",[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2],2.7111,0.795240917411,2.20846643410983
+160177,"CC[C@H]1CCC[C@@H](Nc2ccc(S(N)(=O)=O)cc2S(C)(=O)=O)C1
+",[C][C][C@H1][C][C][C][C@@H1][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring2][Ring1][Branch1],2.1182,0.839524746808,3.07331709340453
+44949,"CN(Cc1cc(C(C)(C)C)n[nH]1)c1nc(CC[NH3+])nc2ccccc12
+",[C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][=N][C][Branch1][Ring2][C][C][NH3+1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],2.0712,0.748293104076,3.23673123617664
+91708,"O=C(NCC[S@@](=O)Cc1ccccc1)[C@H]1CCCc2ccccc21
+",[O][=C][Branch1][P][N][C][C][S@@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.1716,0.864586552033,3.01747805777768
+63783,"Cc1ccc(C[NH+]2CCN(Cc3cccn3-c3cccnc3)C[C@@H]2CCO)o1
+",[C][C][=C][C][=C][Branch2][Ring1][S][C][NH1+1][C][C][N][Branch1][P][C][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][C][C][O][O][Ring2][Ring1][O],1.42542,0.656740362253,4.32327149585049
+37021,"CC(C)(C)[C@H]1CCc2nc(N)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c2C1
+",[C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1],4.26168,0.616979824458,3.00911825919125
+143639,"COC(=O)NC(C)(C)C(=O)N[C@H]1C[C@@H](C)N(c2ccccc2)C1
+",[C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][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],1.9046,0.89454790412,3.15052524654172
+139761,"COc1cccc([C@@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c2nccn2C)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring1][N][N][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][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][N],4.1688,0.576837025079,2.85519136256937
+36594,"O[C@@H](Cn1cnc2c(N3CCCC3)ncnc21)c1cc(F)ccc1F
+",[O][C@@H1][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][Ring1][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],2.4383,0.786459162125,2.95898507632677
+36800,"COc1cc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)cc(Br)c1O
+",[C][O][C][=C][C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1][O],1.1437,0.797749162226,4.49638243253265
+125052,"CCn1ccc2ccc(NC(=O)C(=O)N3CC[C@@H](C(N)=O)C3)cc21
+",[C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1],0.9335,0.832477953102,2.81089798742373
+118512,"Cc1ccc2c(c1C)OC[C@H]2[NH2+]Cc1ccco1
+",[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O][C][C@H1][Ring1][#Branch1][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1],2.09354,0.9013226127,3.95874394069826
+155685,"CC(C)c1ccc(NC(=O)N2CCO[C@@H](c3cccc(F)c3)C2)cc1
+",[C][C][Branch1][C][C][C][=C][C][=C][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][Ring2][Ring1][=Branch1],4.5545,0.849557791642,2.52017034176556
+225131,"CCS[C@H]1CCCCN(c2ccc(C(=O)Nc3ccccc3)nn2)C1
+",[C][C][S][C@H1][C][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][#C][C][Ring2][Ring1][=Branch1],3.8409,0.854225235943,2.77860846937208
+160869,"CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cccnc1
+",[C][C][N][C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][N][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],2.9274,0.578676337034,2.21140287889204
+77346,"COCCC(=O)N1CCC[C@@H](C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)C1
+",[C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring1][=C][C][Ring2][Ring1][#Branch1],3.5758,0.757828199917,2.4178697533303
+154989,"CN1CCCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c2nc3ccccc3nc21
+",[C][N][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][S],3.2195,0.61017424064,2.69729296847504
+27914,"Cc1cc(N2CCC[C@H]2c2cc(CCC(N)=O)nc(C)n2)ncn1
+",[C][C][=C][C][Branch2][Ring1][N][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][=N][C][Branch1][C][C][=N][Ring1][N][=N][C][=N][Ring2][Ring1][#Branch1],1.64284,0.904339918882,3.22006189300892
+216025,"N#Cc1c(N)sc2c1CCN(C(=O)CN1C(=O)CCc3ccccc31)C2
+",[N][#C][C][=C][Branch1][C][N][S][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Ring2],2.06608,0.88470264113,2.58363364746782
+200257,"C[C@H](CO)NC(=O)C(=O)Nc1cc(Cl)ccc1Sc1ccc(F)cc1
+",[C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.0658,0.686137143536,2.69803658134349
+192345,"CO[C@@H]1CCCN(C(=O)NC[C@H](c2cccc(C)c2)N2CCOCC2)C1
+",[C][O][C@@H1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],2.18872,0.876145286234,3.02869522676781
+248844,"Cc1sc2ncnc(Cl)c2c1C
+",[C][C][S][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C],2.96154,0.602863566601,2.35572477819105
+130535,"Cc1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
+",[C][C][=C][C][=C][Branch1][S][C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring1][Branch2][C][=C][Ring1][#C],1.54302,0.583552418977,2.14594539842525
+115384,"C[C@H]1Oc2ccc(C(=O)C3CCN(c4cnccc4C#N)CC3)cc2NC1=O
+",[C][C@H1][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][N][Branch1][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][N][C][Ring2][Ring1][#Branch2][=O],2.77198,0.823099998988,3.11144503865895
+35992,"COc1ccccc1Cc1nnc(NC(=O)Cc2c(F)cccc2Cl)s1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][P],4.1112,0.660442525116,2.17290807574225
+203560,"C[C@@H](O)[C@@H](C)Oc1cccc2c1CCC[C@@H]2O
+",[C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][=Branch1][O],2.2044,0.847981502905,3.35676274004589
+231646,"CC[C@H](C)NS(=O)(=O)c1ccc(Cl)c2ccccc12
+",[C][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],3.57,0.914703992118,2.37455408544979
+197133,"Cc1cc(C(=O)OCCNc2cccnn2)nn1C
+",[C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1][=N][N][Ring1][P][C],0.78742,0.643001643617,2.54160791788349
+122293,"CCc1ncnc(N[C@H](C)c2ccc(Cl)s2)c1F
+",[C][C][C][=N][C][=N][C][Branch1][S][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][Ring1][#C][F],4.0661,0.886321917944,3.20543818921896
+156593,"N#Cc1cc([N+](=O)[O-])ccc1NCc1ccon1
+",[N][#C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1],2.06658,0.654314783853,2.56688148934033
+169803,"CC1CC[NH+]([C@H](CNC(=O)C[C@@H]2Sc3ccccc3NC2=O)c2cccs2)CC1
+",[C][C][C][C][NH1+1][Branch2][Ring2][C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][N],2.7233,0.657187186176,4.26340039508911
+86288,"COc1ccccc1NC(=O)N1CCC([C@H](O)c2ccccc2)CC1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],3.6727,0.868375069815,2.37942161478831
+16675,"CNC(=O)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1C
+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P][C],2.29452,0.908278668016,1.87286797257137
+53262,"Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCC(C(=O)[O-])CC1
+",[C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],1.79872,0.846683589799,2.47651717681999
+174211,"CC[C@H](CSC)[NH+](C)Cc1cc(=O)oc2c(C)c(C)ccc12
+",[C][C][C@H1][Branch1][Ring2][C][S][C][NH1+1][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][=N][Ring1][Branch2],2.56614,0.829083252079,4.25178663295244
+215737,"CC(C)=C[C@H]1[C@@H](C(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1(C)C
+",[C][C][Branch1][C][C][=C][C@H1][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][S][Branch1][C][C][C],2.4029,0.746119902887,3.87190005605465
+83834,"CC(=O)NCC#CCOc1cccc2cccnc12
+",[C][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],1.7531,0.855323364458,2.39196950296508
+139480,"Cc1nccn1-c1ccc2nccnc2n1
+",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],1.51892,0.617782677665,2.51311868811429
+84046,"C[C@@H](NC(=O)c1ccoc1)C(=O)N1CCCC[C@H]1C(N)=O
+",[C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][N][=O],0.2643,0.850205099376,3.00533379274958
+21024,"COc1ccc(NCc2ccc(C)cc2)cc1
+",[C][O][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][#C],3.61572,0.839040416385,1.36019217053757
+239317,"O=C(c1ccccc1Cl)N1CCC[NH+](Cn2nnc3ccccc3c2=O)CC1
+",[O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][NH1+1][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring1],0.8334,0.72036204336,3.53607813694954
+83772,"COC(=O)c1ccc2c(=O)nc3n(c2c1)C(=S)S[C@H]3C(=O)NC1CCCCC1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][=C][N][Branch1][#Branch1][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=S][S][C@H1][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],2.5529,0.605026268328,3.3338907519014
+212845,"Cc1cc(C)cc(C(=O)NNC(=O)c2sc(N3CCOCC3)nc2C)c1
+",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=Ring1][O][C][=C][Ring2][Ring1][=Branch2],1.97976,0.807213254321,2.30122127028558
+39119,"ClC[C@H]1CC(C2CCCCC2)=NO1
+",[Cl][C][C@H1][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring1][O],2.9504,0.624078337715,3.43268573590794
+7886,"Cc1ccc2[nH+]c(N3CCC(C(=O)NCCC[NH+]4CCCC[C@@H]4C)CC3)[nH]c2c1
+",[C][C][=C][C][=C][NH1+1][=C][Branch2][Ring1][=C][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][NH1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],1.47042,0.650621759099,4.81696797750669
+242862,"C/[NH+]=C(/NCc1cccc(C)c1)NCc1ccc(-n2ccnc2)c(F)c1
+",[C][/NH1+1][=C][Branch1][=C][/N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N],1.26562,0.48433823876,2.92682087407904
+25379,"Cc1ccsc1[C@@H]1CCN(C(=O)c2nc3c(s2)CCCC3)C[C@H]1O
+",[C][C][C][=C][S][C][=Ring1][Branch1][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C@H1][Ring1][P][O],3.38242,0.873618168184,3.49820671520721
+32723,"CCc1[nH]ncc1C[NH2+]C1CC1
+",[C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][NH2+1][C][C][C][Ring1][Ring1],0.1979,0.675564630358,4.31393794149834
+29196,"COc1ccc2ccn(CCCOc3ccc([N+](=O)[O-])cc3)c(=O)c2c1
+",[C][O][C][=C][C][=C][C][=C][N][Branch2][Ring1][Ring2][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],3.3874,0.361638978175,2.06418021711439
+237124,"CC(C)CNC(=O)C(=O)NCC1CCN(c2nc3ccccc3s2)CC1
+",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C],2.4011,0.788622802402,2.26230745204162
+126154,"COc1ccccc1CN(C(=O)N[C@@H]1CCc2ccccc21)C1CC1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][Ring1][Ring1],4.0567,0.861848555337,2.57131969171139
+82970,"COc1ccc(OC(=O)Cc2ccc(F)c(F)c2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C],3.1215,0.628132224627,1.72838475143539
+23427,"Cc1ccc(C(=O)Nc2ncccc2OCCCC#N)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][#N][C][=C][Ring2][Ring1][Branch1],3.3249,0.814480816732,2.00856511542852
+80544,"Cc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(F)cc2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],3.45422,0.758725750721,1.90571669605076
+10813,"CCCCN(C)C(=O)C1CCN(C(=O)N[C@@H]2CCCC[C@@H]2CC)CC1
+",[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][C][Ring1][P],3.6353,0.773522351671,3.04880110534892
+56815,"CCOc1ccc(NC(=S)c2c(N)nc(N3CCCCC3)[nH]c2=O)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=S][C][=C][Branch1][C][N][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][NH1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch1],2.5287,0.692010340415,2.53724528987946
+167543,"COc1ccc(OCCc2cc([C@@H]3CCN(C(=O)c4ccccc4)C3)n[nH]2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][O][C][C][C][=C][C][Branch2][Ring1][=Branch1][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][O],3.6695,0.649325022625,2.69605125035913
+114348,"COC(=O)c1cc([N+](=O)[O-])ccc1NCCO
+",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][O],0.7856,0.455166897906,2.01298832097099
+199765,"CS(=O)(=O)[C@@H]1CC[C@@H](OC(=O)c2occc2-c2ccccc2)C1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],3.0691,0.79392820398,3.2486586700413
+53542,"C[C@H](OCc1cc(F)cc(C#CCO)c1)C(F)(F)F
+",[C][C@H1][Branch2][Ring1][Ring2][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][Branch1][C][#C][C][O][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F],2.6369,0.676769722086,3.1765067655751
+178458,"CSC[C@@H](C)NC(=O)NCC(C)(C)c1ccccc1F
+",[C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.154,0.835107141218,2.90795989195182
+214120,"C[C@@H](NC(=O)[C@@](C)(N)C(F)(F)F)c1cccc(F)c1
+",[C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.2826,0.83495661912,3.15357664629177
+147471,"N[C@H](CC[NH+]1CCCCCCC1)c1cc(F)cc(F)c1
+",[N][C@H1][Branch1][=N][C][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],2.2037,0.874228393864,4.07787554647274
+47785,"CC[C@@H](NC(=O)N1CCCC[C@@H]1CN1CCOCC1)c1cccs1
+",[C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],3.0955,0.875456415674,3.11757388195351
+63281,"O=C(Nc1nc2cc(NC(=O)C3CC3)ccc2s1)c1ccccc1
+",[O][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][S][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8971,0.733486231858,1.83030170031109
+201201,"NC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)/C(=N/c2cccc(C(F)(F)F)c2)S1
+",[N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][/C][=Branch2][Ring1][Ring2][=N][/C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring2][Ring1][#Branch2],4.3659,0.732951960913,3.04904356936366
+129558,"C[C@H](Cn1cccn1)NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1
+",[C][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N],1.0295,0.874878046433,3.15476360818008
+147253,"COc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cc(C)cc(C)c2)C1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C],3.30364,0.914138884269,2.37908463676633
+241030,"CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Cn2cnc3ccccc32)cs1
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@H1][Ring1][#Branch2][C][=C][C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][S][Ring1][#C],3.79088,0.611075169487,3.25679828012814
+88158,"O=C(COc1ccccc1C(F)(F)F)C1=NC=CC1
+",[O][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][=C][C][Ring1][Branch1],3.0117,0.833411676563,2.7591406706653
+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
+68525,"C[NH2+]C[C@@H](C)C(=O)NCCNC(=O)C(C)C
+",[C][NH2+1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C],-1.2959,0.502468955022,3.65337682099296
+75470,"Cc1cc(NC(=O)[C@@H](C)Sc2n[nH]c(=O)n2C2CC2)no1
+",[C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring2][Ring1][Ring2],1.32202,0.815936510669,2.96719019267779
+239179,"O=C1NCCN(C(=O)[C@@H]2CCCOC2)[C@@H]1c1ccc(C(F)(F)F)cc1
+",[O][=C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C][Ring1][=Branch1][C@@H1][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.1315,0.886536036139,3.17913890754673
+222044,"COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ncccc2c1
+",[C][O][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],2.746,0.725665584407,2.04173088491494
+200357,"CC[C@H](N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1)c1cnn(C)c1
+",[C][C][C@H1][Branch2][Ring1][#Branch1][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][=N][N][Branch1][C][C][C][=Ring1][=Branch1],2.1425,0.882007650737,4.54127954229116
+207119,"Cc1ccccc1CN(Cc1cccnc1)C(=O)CN1C(=O)NC(C)(C)C1=O
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O],2.24922,0.781269648311,2.32619038489935
+244021,"C=CC[NH2+]Cc1ccc(O)c(OC)c1
+",[C][=C][C][NH2+1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],0.6502,0.543449077262,3.48928058569214
+89648,"FC(F)c1nnc2ccc(NCc3cn4ccsc4n3)nn12
+",[F][C][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][#C][N][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=N][N][Ring2][Ring1][Ring1][Ring1][S],2.3832,0.624995284823,3.00517383795599
+98151,"C[C@@H]([NH2+][C@@H](CO)CC(C)(C)C)c1ccc(S(C)(=O)=O)cc1
+",[C][C@@H1][Branch1][S][NH2+1][C@@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],1.5116,0.843951890491,3.96190409899506
+136360,"CC(C)N(C(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C1CCCC1
+",[C][C][Branch1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][Ring1][Branch1],3.2572,0.783079283349,2.70914693981539
+47789,"O=C(C[NH2+]C1CCCC1)N[C@@H]1CCCCC[C@H]1C(=O)[O-]
+",[O][=C][Branch1][#Branch2][C][NH2+1][C][C][C][C][C][Ring1][Branch1][N][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1],-0.6926,0.683025144608,4.43857032621785
+72355,"COCC[C@H](C)C(=O)Nc1cc(F)ccc1Sc1nccn1C
+",[C][O][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][C][=N][C][=C][N][Ring1][Branch1][C],3.3215,0.826874618589,2.88161279581627
+201453,"CCOC(=O)/C(C#N)=C1/SCC(=O)N1c1ccc(OC)cc1
+",[C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/S][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],2.07328,0.482311142827,2.51044643410983
+174942,"O=C(Nc1ccncc1)c1ccc(COc2ccccc2Br)o1
+",[O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][Ring1][=C],4.2684,0.696106700679,2.03302519203239
+166614,"C[C@@H](NS(=O)(=O)c1cccc2nonc12)c1ccc2c(c1)OCO2
+",[C][C@@H1][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.991,0.773463497514,2.8458382160465
+15629,"Cc1cc(S(=O)(=O)NCC(=O)N(C)CCc2ccccn2)sc1C
+",[C][C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring2][Ring1][=Branch1][C],1.73934,0.814510413232,2.53699224454946
+190369,"CC(C)c1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
+",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],2.2045,0.782787414751,2.11963939462699
+125809,"CCCN(CC(=O)NC)C(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
+",[C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C@@H1][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][#Branch2],0.2556,0.782274575419,4.35880360842473
+221315,"CC[C@@H](CO)NC(=O)C(=O)Nc1ccccc1SC
+",[C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C],1.2341,0.567247860201,2.63288603811252
+233826,"COCCCNC(=O)N1CCC[C@@H]1c1c(C)n[nH]c1C
+",[C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C],1.90954,0.814283658858,3.01365348169541
+192723,"Cc1ccc(C(=O)CSc2cc(C#N)ccn2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C],3.2367,0.620737346419,2.08857971275529
+3819,"Cc1ccc2nc(COC(=O)c3cnc(OCC(F)(F)F)c(Cl)c3)cc(=O)n2c1
+",[C][C][C][=C][C][=N][C][Branch2][Ring1][=C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][=N][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][=Ring2][Ring1][N],3.34942,0.56986728874,2.64987280613661
+40188,"CCN(C)S(=O)(=O)c1ccc(C(=O)[O-])cc1
+",[C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],-0.3095,0.750866089387,2.47368913468899
+195122,"CC(=O)c1c(C)cc(C)c(C[NH+](C)C[C@H]2CCS(=O)(=O)C2)c1C
+",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][NH1+1][Branch1][C][C][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C],1.26386,0.83227135633,4.26570539426285
+193599,"c1ncn(C[C@@H]2CCC[NH+]2CC2CCCC2)n1
+",[C][N][=C][N][Branch1][P][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch1][N][=Ring1][P],0.5156,0.841843530563,4.69253311552479
+8632,"CN(C(=O)CC(=O)[O-])C1CCC(C)(C)CC1
+",[C][N][Branch1][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2],0.5536,0.673150063233,3.13802100282086
+153859,"CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)NC)cc2)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][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1][C],3.42022,0.595669074159,2.29334571235777
+109408,"CC(C)=CC[C@H](C(=O)[O-])c1ccccc1
+",[C][C][Branch1][C][C][=C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.8764,0.705253698253,3.09191498897281
+174354,"COc1cccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][=C][Ring2][Ring1][#Branch2],3.4411,0.786248204245,1.8915365831242
+119268,"COc1ccc(CC[NH2+]C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][NH2+1][C][C@H1][C][=Branch1][C][=O][O][C@@H1][C][C@@][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C@@][Ring1][Branch2][O][C@H1][Ring1][Ring1][C@H1][Ring1][P][Ring1][=N][C][=C][Ring2][Ring1][O],2.3265,0.452816737963,5.34715653791414
+180490,"Cc1ccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cc1C
+",[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=C][S][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][C],3.62144,0.882519162492,2.89483583062365
+138307,"COc1ccc(C(=O)Nc2ccc(F)c(N)c2)cc1O
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][P][O],2.3744,0.751808973992,1.82947439679004
+129809,"COc1cc(CC(=O)NCC(C)C)cc(OC)c1OC
+",[C][O][C][=C][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C],2.0271,0.834570264279,1.85094143641708
+241563,"COc1ccc(-n2cccn2)c(C[NH+]2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)c1
+",[C][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch2][Ring1][Branch2][C][NH1+1][C][C@H1][C][=Branch1][C][=O][N][C][C@@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N][=C][Ring2][Ring1][Branch2],-2.2383,0.669414776369,4.85730382257057
+33140,"C[C@H](C(=O)N(C)C)[NH+]1CCC(c2ccccc2)CC1
+",[C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][NH1+1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],0.9256,0.872696036568,3.85640368352951
+171557,"C[NH+]1CCC[C@H]2CN(C(=O)Nc3cccc(CC[NH+]4CCCC4)c3)CC[C@@H]21
+",[C][NH1+1][C][C][C][C@H1][C][N][Branch2][Ring1][=Branch2][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][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2],0.4387,0.720237521428,5.12722850095035
+61767,"COC(=O)c1ccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)cc3)ccc2=O)cc1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][=Branch2],3.20502,0.664570755945,2.44636286423546
+19847,"CC(C)(C)c1cc(NC(=O)C2CN(C(=O)c3ccc([N+](=O)[O-])o3)C2)on1
+",[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][Ring1][=C][O][N][=Ring2][Ring1][=Branch1],2.184,0.652966053075,2.76447959935377
+73217,"Cc1cc(C)cc(N2CCN(C(=O)CCn3nnnc3CN3CCOCC3)CC2=O)c1
+",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring2][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=C],0.38764,0.672194984461,2.61033343566809
+18857,"COCCN(Cc1ccccc1)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
+",[C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][Ring1][#C],4.4751,0.552434329668,2.26791433328593
+151601,"COC[C@](C)(CCO)[NH2+]Cc1ccon1
+",[C][O][C][C@][Branch1][C][C][Branch1][Ring2][C][C][O][NH2+1][C][C][C][=C][O][N][=Ring1][Branch1],-0.4745,0.669556900658,4.60323618972328
+42605,"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(NC(=O)Oc2ccccc2)cc1
+",[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][#C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],5.2002,0.548273929993,2.77484678838226
+166715,"CCc1nn(C)cc1NC(=O)C(=O)NCc1c(CC)nn(C)c1CC
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][C][=N][N][Branch1][C][C][C][=Ring1][Branch2][C][C],1.0957,0.776030919317,2.96522159816759
+124009,"C[C@@H]([NH2+]C1CCC(C(N)=O)CC1)c1cc(F)ccc1O
+",[C][C@@H1][Branch1][P][NH2+1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O],1.1998,0.784459613613,3.77073662854856
+206495,"Cc1noc([C@H]2CCCN2C(=O)COc2cccnc2)n1
+",[C][C][=N][O][C][Branch2][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],1.51552,0.856077196029,2.77516384141458
+158437,"O=C(CCc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)[O-]
+",[O][=C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],-0.6725,0.677849628234,2.88634798718992
+79442,"COc1ccc(C2(C(=O)OCC3CC3)CCCC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][N][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C],3.4602,0.754779720406,2.1656485889137
+55232,"C[C@H](Oc1ccccc1)C(=O)Nc1c(C(=O)N2CC[NH+](C)CC2)oc2ccccc12
+",[C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],1.8093,0.679951714693,3.46202057414055
+162282,"O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1CCC[C@@H]2CCCC[C@@H]21
+",[O][=C][Branch2][Ring1][Branch1][C][=N][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][N][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2],3.2659,0.665040620709,3.11244283560855
+70949,"Cc1ccsc1C[NH+]1CCC(C(=O)N2C[C@H](C)O[C@H](C)C2)CC1
+",[C][C][C][=C][S][C][=Ring1][Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][S],1.48722,0.915495927963,4.39378671737857
+18277,"CN1CCO[C@@H](C[NH2+]Cc2csc(-c3ccccc3F)n2)C1
+",[C][N][C][C][O][C@@H1][Branch2][Ring1][=Branch1][C][NH2+1][C][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][C][Ring2][Ring1][Branch1],1.3432,0.913217360293,3.72251969733689
+168604,"C[C@H](Nc1ccc2c(c1)CCO2)c1nc(C(C)(C)C)no1
+",[C][C@H1][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2],3.4751,0.915753605817,2.96727289734892
+99985,"CNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1
+",[C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\S][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.28718,0.753716447518,2.43817150839673
+69306,"O=C(c1cccnc1N1CCC(OC[C@H]2CCCO2)CC1)N1CCCCC1
+",[O][=C][Branch2][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][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][Ring1][=Branch1],2.8721,0.788251237629,2.81791903275738
+220157,"Cc1nc(C)n(-c2ccc(C(=O)N3C[C@H]4[C@@H](C3)C4(C)C)cc2)n1
+",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][=C][Ring1][S][N][=Ring2][Ring1][=Branch1],2.61214,0.854023218947,3.29128026027798
+136285,"C[C@H](Cc1cc(C(=O)N2CCOc3ccccc32)on1)c1ccccc1
+",[C][C@H1][Branch2][Ring1][=C][C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][N][=Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],4.06,0.687226528689,2.79821434175954
+3487,"CN(C)C(=O)C[C@H](C[NH3+])N1CCOCC1(C)C
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][Ring1][C][NH3+1][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C],-0.814,0.735897197547,4.02144349891376
+217420,"COc1ccc(/C(C)=N/N2CCN(Cc3ccccc3)CC2)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][Branch1][C][C][=N][/N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][O][C],3.2456,0.735376244885,2.08284610484828
+246944,"CCCCNC(=O)Cc1cc(=O)oc2cc(C)c(C)cc12
+",[C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][Ring1][Branch2],2.86864,0.674057300974,2.09937438966294
+112891,"CCOc1ccc(Br)cc1S(=O)(=O)n1c(C)nc2ccccc21
+",[C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.74292,0.655872342405,2.22552751335845
+146964,"Cc1sc(NC(=O)CCc2ccccc2)nc1-c1ccc2c(c1)N(C)C(=O)CO2
+",[C][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2],4.04502,0.667609769091,2.32141895303188
+239627,"CCCN[C@@H](c1ncccn1)c1ccc(Cl)cc1F
+",[C][C][C][N][C@@H1][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F],3.3581,0.894744911853,2.78881868111054
+142752,"COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc2[nH]cnc2c1
+",[C][O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],2.2161,0.698989988086,2.562498619122
+94293,"CCN(C[C@@H]1CCCO1)c1c(F)c(F)nc(F)c1F
+",[C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F],2.6433,0.622972869477,3.39270704402968
+82333,"CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)c1ccccn1
+",[C][C][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],5.2167,0.607401042666,2.87187398780233
+141773,"CC[C@H](C)N1C(N)=[NH+]C[C@@]12C[NH+]1CCC2CC1
+",[C][C][C@H1][Branch1][C][C][N][C][Branch1][C][N][=NH1+1][C][C@@][Ring1][=Branch1][C][NH1+1][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],-2.4569,0.528601545853,7.21745447352206
+233445,"CSC[C@@H](C)NC(=O)N1CCC[C@H](NC(=O)C(C)C)C1
+",[C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][N],1.6841,0.818625416005,3.16428881474687
+36309,"Cc1noc(C)c1CCCNC(=O)N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C@@H1][Ring1][Branch1][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2],3.34794,0.798094443608,4.52542550336383
+138034,"COc1cc(C)ccc1OS(=O)(=O)c1cccc(Cl)c1
+",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.42472,0.795016227973,1.85477761357325
+171559,"Cc1cc(F)cc(C(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1
+",[C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],1.92582,0.861879174828,2.89419122576448
+34336,"CC(C)NC(=O)c1cc([C@H]2CCN(Cc3ccnc4ccccc34)C2)nc2ccccc12
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][C@H1][C][C][N][Branch1][S][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1],4.9107,0.473276038614,2.74996059495301
+85817,"Cc1cc(CNC(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)c(C)o1
+",[C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][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][Branch1][C][C][O][Ring2][Ring1][Branch2],4.01834,0.827959335341,3.38590154490936
+15817,"Cc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1
+",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C][NH1+1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][N][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.65502,0.866395269198,4.49368903179979
+204610,"Cc1cc(OCC(=O)NCc2sccc2C)nnc1C
+",[C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Ring2][Ring1][C][C],2.15856,0.919693026745,2.52502568550133
+20949,"CC(C)[C@H]1C[NH+]2CCC[C@@H]2CN1[C@@H]1CC[NH+](C2CC2)C1
+",[C][C][Branch1][C][C][C@H1][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C@@H1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2],-0.8065,0.720853930465,6.50913169673235
+65187,"CC(C)C(=O)Nc1cccc(NC(=O)C(=O)N(C)C[C@H](C)c2ccccc2)c1
+",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],3.4817,0.735570151787,2.66038034585175
+35437,"Cc1csc([C@@H]2CCCN(C(=O)COC3CCCC3)C2)n1
+",[C][C][=C][S][C][Branch2][Ring1][Branch2][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C][=N][Ring2][Ring1][Ring2],3.11672,0.846925602249,2.85742361442845
+228657,"COc1ccc(C)cc1NC(=O)CN1CCc2cc(-c3csc(C)n3)ccc21
+",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][N][Ring1][#C],4.43674,0.666441022718,2.21385600620112
+157263,"CCC(=O)N1CSC[C@@H]1C(=O)OCc1ccc2c(c1)OCO2
+",[C][C][C][=Branch1][C][=O][N][C][S][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.77,0.792745783756,2.90890554898524
+41563,"CCCn1nnnc1CSc1nnc([C@H]2CCS(=O)(=O)C2)n1C
+",[C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C],0.406,0.698603403131,3.28089609833106
+148534,"O=C1/C(=C/C2=NC=CC2)c2ccccc2N1c1ccccc1
+",[O][=C][/C][=Branch1][=Branch2][=C][/C][=N][C][=C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.1067,0.73591773708,2.63477850511575
+48769,"COc1ccc([C@@H](O)C2(C#N)CCC(C(C)C)CC2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][Branch1][Ring1][C][#N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1],4.08478,0.873526869642,3.22574085580776
+938,"CCNc1ncc(COCC2CCCCC2)s1
+",[C][C][N][C][=N][C][=C][Branch1][N][C][O][C][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C],3.6718,0.817999692872,2.4286921203021
+284,"CC(C)OC(=O)CCNC(=O)c1cnn(-c2ccc(F)cc2)n1
+",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N],1.4779,0.822812388656,2.29166020566614
+18957,"Cc1cc(C(=O)CSc2nncs2)c(C)n1[C@H](C)c1ccccc1
+",[C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1][=C][Branch1][C][C][N][Ring1][#C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.54074,0.458808668496,2.89810827309942
+13119,"CCc1nc(-c2csc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1
+",[C][C][C][=N][C][Branch2][Ring2][P][C][=C][S][C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][P][=C][Ring2][Ring1][=Branch2][=N][O][Ring2][Ring1][=C],4.1924,0.524395143153,3.02088635177683
+103706,"COc1c(Br)cccc1C[NH2+]Cc1ccco1
+",[C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1],2.3143,0.920944091509,3.27883392877933
+20862,"CC(C)Cn1cnnc1[C@@H]1CCCN1C(=O)c1cccc(SCC#N)c1
+",[C][C][Branch1][C][C][C][N][C][=N][N][=C][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch1][S][C][C][#N][=C][Ring1][#Branch2],3.52708,0.711423344956,3.18611010716057
+50549,"CC(=O)N1CCNC[C@@H]1c1ccc(C(=O)[O-])cc1
+",[C][C][=Branch1][C][=O][N][C][C][N][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],-0.4571,0.797050891678,3.15319388152666
+105645,"O=C(Nc1ccccc1N1CCCC1=O)c1cn(Cc2ccccc2)nc1-c1cccnc1
+",[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1],4.3725,0.46516919124,2.2915506409572
+183701,"CC(=O)Nc1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1
+",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch1],1.6974,0.899725792409,2.48259452687622
+143465,"CCN(CC)C(=O)CCC(=O)N[C@@H](C)c1cccc2ccccc12
+",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.6656,0.82118038315,2.39850372795186
+217689,"O=C(COc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccc2c(c1)OCCO2
+",[O][=C][Branch2][Ring1][=N][C][O][C][=N][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],4.8004,0.446537248252,2.38421562245278
+171974,"Cc1cc(C2=NN=C([N-]c3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1C
+",[C][C][=C][C][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch2][Ring1][O][N-1][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][S][C][Ring2][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][N][C],3.17514,0.711002823356,3.59431946260244
+112663,"CN(CCNc1ncc(-c2cccc(F)c2)c(-c2[nH+]ccn2C)n1)c1ccccc1
+",[C][N][Branch2][Ring2][Ring2][C][C][N][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=NH1+1][C][=C][N][Ring1][Branch1][C][=N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6506,0.498197026079,3.19309260037745
+110023,"CCNC(=O)c1ccccc1NC(=O)C1=NO[C@H](c2ccccc2)C1
+",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O],2.8924,0.873115183009,2.60816969171139
+29141,"Cn1c(=O)c2sccc2n2c(C[NH+](C)CCCCc3ccccc3)nnc12
+",[C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][Branch2][Ring1][C][C][NH1+1][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][C],1.6803,0.498996442808,3.74279826352661
+114491,"O=C(CC[C@H]1CCCO1)N[C@H]1CCCOc2ccccc21
+",[O][=C][Branch1][#Branch2][C][C][C@H1][C][C][C][O][Ring1][Branch1][N][C@H1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],2.9757,0.917567837575,2.87477726840629
+192417,"COc1cc([C@H]2CC(=O)N=C3C2=C([O-])OC3(C)C)ccc1O
+",[C][O][C][=C][C][Branch2][Ring1][Branch2][C@H1][C][C][=Branch1][C][=O][N][=C][C][Ring1][#Branch1][=C][Branch1][C][O-1][O][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][O],1.2364,0.897636599172,3.71070719733688
+195479,"CC[C@H](CCO)NC(=O)Nc1ccc(Cl)c(CS(C)(=O)=O)c1
+",[C][C][C@H1][Branch1][Ring2][C][C][O][N][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],2.1671,0.705574718581,2.81172629772802
+117459,"C#CCCNC(=O)c1cncc(Br)c1
+",[C][#C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],1.5972,0.662037408735,2.38098117740811
+241976,"C[C@H]1CCN(c2nccnc2C#N)C[C@@H]1O
+",[C][C@H1][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C@@H1][Ring1][=C][O],0.55538,0.759471890531,3.42627328957556
+62575,"COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccccc12
+",[C][O][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@@][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],1.9098,0.576436785774,3.82943049895133
+101009,"Nc1cccnc1-n1cnc2ccccc21
+",[N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.0027,0.671352021799,2.15037597125668
+188129,"O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)N2CCCC[C@@H]12
+",[O][=C][N][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][=Branch1],2.6883,0.856001964263,3.11768286236592
+159236,"CSc1cccc(NC(=O)C(=O)N2CC[C@@H](Cc3ccccc3)C2)c1
+",[C][S][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][#Branch1],3.4382,0.661741870917,2.55013507632677
+182795,"O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2[nH]cnc2c1
+",[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],3.5117,0.758267271421,2.11443326409809
+118237,"Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
+",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][O][Ring2][Ring1][N],2.13532,0.550088302988,2.38138874891335
+158169,"Cc1cc(N)nc(S(C)(=O)=O)n1
+",[C][C][=C][C][Branch1][C][N][=N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][O],-0.22928,0.634166396308,2.63589391872794
+241554,"C[C@@H](CS(C)(=O)=O)N(C)Cc1nnnn1-c1ccccc1
+",[C][C@@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][C][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5272,0.789273229862,2.88811671787673
+113018,"CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H](C)C1
+",[C][C][C@H1][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][C@H1][Branch1][C][C][C][Ring1][#Branch1],3.743,0.853500632428,2.85895013463992
+187272,"CN(Cc1ccccc1Br)C(=O)C(=O)Nc1ccc2c(c1)COC2
+",[C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1],3.0764,0.811508184487,2.41289954607147
+246248,"Cc1cc([N-]S(=O)(=O)C[C@@H]2CCCCO2)ccc1Oc1cccnc1
+",[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][=C][Ring1][P][O][C][=C][C][=C][N][=C][Ring1][=Branch1],4.08642,0.745331010584,3.62812353786523
+175035,"Cc1ccc(O)c(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1
+",[C][C][=C][C][=C][Branch1][C][O][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][Ring1],2.23612,0.798819361217,4.0425075386993
+3265,"COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)s2)c1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][S],2.64392,0.878022249055,1.95508670448235
+96645,"Cc1nnsc1Sc1ccccc1C(=O)[O-]
+",[C][C][N][=N][S][C][=Ring1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],1.36122,0.832625571879,3.21757309073295
+139866,"CCn1cc(/C=C2/C(=O)N(c3ccc(OC)cc3OC)C(=S)N=C2[O-])c2ccccc21
+",[C][C][N][C][=C][Branch2][Ring2][C][/C][=C][/C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=S][N][=C][Ring2][Ring1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N],3.1523,0.449067816946,2.88598274869523
+114319,"CC(C)[NH2+]CCCN(C)C[C@H]1CCC[NH+]1C
+",[C][C][Branch1][C][C][NH2+1][C][C][C][N][Branch1][C][C][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C],-1.0428,0.563004594868,5.82364084202311
+155846,"COc1ccc2c(CC(=O)N(C)[C@H](C)c3ccc(F)cc3)coc2c1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],4.3426,0.664063241965,2.60313518621688
+169250,"Nc1ccc2c(c1)CC[C@H]2[NH2+]CCCOC[C@@H]1CCCO1
+",[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=Branch1][NH2+1][C][C][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1],1.4052,0.595769401021,4.11855493590009
+44580,"CC(C)[C@@H](CO)[NH2+][C@@H](C)c1ccc(OC(F)(F)F)cc1
+",[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],2.2265,0.846509025138,3.94718760526453
+48186,"O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1cccc(OC(F)F)c1
+",[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2],4.8541,0.60648252372,1.97248340439546
+172593,"O=C(c1ccc(Cn2c(=O)c(=O)n(Cc3cccc(Cl)c3)c3cccnc32)cc1)N1CCOCC1
+",[O][=C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1],2.7806,0.399088996496,2.37434452737425
+8631,"C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1)[NH+](C)C
+",[C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][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][NH1+1][Branch1][C][C][C],0.2665,0.851291962847,3.17916258195227
+159652,"C[C@H]1CCC[C@]1(C[NH3+])c1ccc(F)cc1Cl
+",[C][C@H1][C][C][C][C@][Ring1][Branch1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],2.7788,0.821333048738,3.85190762523989
+53864,"Cc1[nH]c2ccc(C(=O)O[C@@H](C(=O)N(C)C)c3ccccc3)cc2c1C
+",[C][C][NH1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C],3.77104,0.707105608892,2.64394409884456
+9299,"C1=CC[C@H](C[NH+]2CC[C@@H](C[NH+]3CCCC3)C2)CC1
+",[C][=C][C][C@H1][Branch2][Ring1][Ring1][C][NH1+1][C][C][C@@H1][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][C][Ring2][Ring1][C],-0.0738,0.665899569747,6.2379882344973
+171321,"CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2)CC1
+",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2],3.437,0.701362846012,2.14502253649364
+90523,"C[C@H](C(=O)NCCC1=CCCCC1)[NH+]1CCC(c2ccnn2C)CC1
+",[C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][NH1+1][C][C][C][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][N],1.5776,0.776233941956,4.23985046094216
+102918,"C1=CC[C@H](C[NH+]2CCC[C@@H](Cn3ccnn3)C2)CC1
+",[C][=C][C][C@H1][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][N][C][C][Ring2][Ring1][Ring1],0.9293,0.830602082196,5.03332553070736
+84768,"CC(=O)N1CCN(C(=O)CC[NH2+][C@@H]2CCCOc3ccc(C)cc32)CC1
+",[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][NH2+1][C@@H1][C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][N][C][C][Ring2][Ring1][#Branch1],0.85292,0.879373140256,3.51769929634975
+41187,"Cc1cccc(C(=O)NC[C@H](O)c2ccc(F)cc2)c1O
+",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][O],2.30312,0.809937792594,2.32621830938866
+24026,"Cc1c(F)cccc1NC(=O)N1CCC([C@@H](C)O)CC1
+",[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][C][Ring1][=Branch2],2.75882,0.870083800384,2.58958921596115
+198549,"Cc1ccc(-c2nnco2)cc1NC(=O)/C=C/c1ccc(I)o1
+",[C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][I][O][Ring1][=Branch1],3.89452,0.494090592184,2.66649781493188
+237405,"CCn1nc(CO)c2c1CCN([C@H]1C[NH+](Cc3ccc(C)s3)C[C@@H]1O)C2
+",[C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][C][N][Branch2][Ring1][=Branch1][C@H1][C][NH1+1][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C@@H1][Ring1][N][O][C][Ring2][Ring1][Ring1],-0.04848,0.704078108636,4.83661130697805
+162209,"O=C(NCC1CCN(C(=O)c2cccnc2)CC1)c1ccccc1C(F)(F)F
+",[O][=C][Branch2][Ring1][=Branch2][N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],3.3826,0.852340805555,2.145523221391
+159170,"C[NH2+][C@@H]1[C@H](Sc2nc(C)cc(C)n2)CCC1(C)C
+",[C][NH2+1][C@@H1][C@H1][Branch1][S][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][C][Ring1][=C][Branch1][C][C][C],1.93594,0.855133558067,4.43589257930862
+182070,"CCOc1ccc([C@H]2C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][P][C@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][Branch1][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],3.91038,0.726755149385,2.70570889300343
+182496,"C[C@H]1Cc2ccccc2N(CCCS)C1
+",[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][S][C][Ring1][=C],3.0051,0.759926799906,2.84108127022417
+16806,"C[C@@H]1CCC[C@](O)([C@H](F)C(=O)[O-])C1
+",[C][C@@H1][C][C][C][C@][Branch1][C][O][Branch1][#Branch2][C@H1][Branch1][C][F][C][=Branch1][C][=O][O-1][C][Ring1][N],0.0156,0.684491702817,4.47860335791089
+116095,"Cc1csc(C[NH2+][C@@H]2c3ccccc3C[C@@H]2O)n1
+",[C][C][=C][S][C][Branch1][P][C][NH2+1][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][O][=N][Ring1][P],1.17322,0.882129274409,4.11410964850316
+72980,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)COc2ccccc2C=O)C1
+",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O][C][Ring2][Ring1][C],0.0597,0.748878339002,3.83677109437256
+6713,"C#CCN(C(=O)N[C@@H](C)c1ccc(F)c(F)c1)[C@H]1CCS(=O)(=O)C1
+",[C][#C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.8577,0.843147294103,3.38512448212257
+226988,"Cc1ccc(O[C@@H](C)C(=O)N2CCC(C(N)=O)CC2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][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][=C][Ring2][Ring1][Ring2],1.48622,0.921625852849,2.30507666482633
+109353,"Cc1cc(NC(=O)NCc2cn(C)nc2C(F)(F)F)c2ncccc2c1
+",[C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],3.61722,0.727526725137,2.57024487407904
+61905,"Cc1ccc(C(=O)NNC(=O)NC[C@H]2C[C@@]23CCc2ccccc23)s1
+",[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][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][S][Ring2][Ring1][Branch2],2.90462,0.734911785853,3.83221065978476
+153847,"O=C(CCCc1ccc(Cl)cc1)NCc1ccccc1CO
+",[O][=C][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O],3.4714,0.803336502489,1.77014093960434
+11612,"CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cncc(C)c1
+",[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][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1],2.78102,0.865519033562,2.18835632421972
+179072,"CC[C@H](C)CN1CC[NH2+]C[C@@H]1C#N
+",[C][C][C@H1][Branch1][C][C][C][N][C][C][NH2+1][C][C@@H1][Ring1][=Branch1][C][#N],-0.19632,0.678433314883,5.08434994885144
+144554,"CNC(=O)Cc1ccccc1NC(=O)N1C[C@H](C)C[C@@H](C)C1
+",[C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2],2.4849,0.900097718131,2.83430562412521
+189108,"Cc1nc(NC(=O)Cc2ccccc2)sc1Cc1ccccc1
+",[C][C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.22352,0.733308443367,1.84940452613112
+161329,"CC[C@@H](C)/N=C/C1C(=O)NC(=O)N(c2ccccc2C)C1=O
+",[C][C][C@@H1][Branch1][C][C][/N][=C][/C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O],2.06332,0.685718413673,3.38322432526014
+165691,"CCOC(=O)C1=C(C(F)(F)F)N=C2[N-]C=NN2[C@@H]1c1cc(OC)ccc1OC
+",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][N-1][C][=N][N][Ring1][Branch1][C@@H1][Ring1][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C],3.1266,0.703409532072,3.92820971648112
+51222,"COCCn1nc(C)c(NC(=O)N[C@H](c2nc(C)no2)C(C)C)c1C
+",[C][O][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][C],2.35656,0.794327094693,3.08793598130415
+82340,"Cc1cccc(OCCCC(=O)N(C)C)c1
+",[C][C][=C][C][=C][C][Branch1][=C][O][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][#C],2.24222,0.715299998044,1.72807330052316
+231145,"CCS(=O)(=O)CC(=O)Nc1cc(C)n[nH]1
+",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1],0.09132,0.788579879283,3.01526581111161
+224293,"CC(C)CCC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1
+",[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.7483,0.838150975376,2.78985039406529
+172050,"Cc1cc(CO)ccc1SC1COC1
+",[C][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][S][C][C][O][C][Ring1][Ring2],1.97822,0.831297454948,2.59724034900575
+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
+7030,"CCOc1cccc(NC(=O)N2CCC([C@@H](O)c3ccc(Cl)cc3)CC2)c1
+",[C][C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2],4.7162,0.744313575763,2.5088062555346
+234362,"c1cc(C[NH+]2CCC[C@H]2c2cccc3c2OCCO3)cc(-n2cccn2)c1
+",[C][=C][C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][O],2.5635,0.773876146953,4.14937077606525
+120170,"c1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CC[NH+](Cc3ccncc3)CC2)cc1
+",[C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][N][=N][N][=C][Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][S],1.6065,0.490744696067,3.59410183254606
+28394,"C[NH2+][C@H](C)c1ccc(N2CCC(C)(C)C2)cc1
+",[C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N],2.1771,0.850696266784,3.58107898172882
+184258,"COc1ccc(N2C(=O)C[C@H](SCCO)C2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][Branch1][S][C][C][O][C][Ring1][#Branch2][=O][C][=C][Ring1][P],1.0526,0.828365625302,2.64914707975592
+210360,"Cc1cc(-c2ccc(O)cc2O)nc2ccccc12
+",[C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],3.62142,0.67628978257,1.99020278967836
+220896,"COc1ccc(Oc2ncccc2NC(=O)NC[C@H]2CCCO2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],3.183,0.829510505012,2.51711911215396
+177171,"N=C1NC(=O)/C(=C/C2=Cc3ccccc3OC2)S1
+",[N][=C][N][C][=Branch1][C][=O][/C][=Branch1][S][=C][/C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][S][Ring1][P],2.14407,0.761287192701,3.17276808871381
+152752,"CCc1cc(CNC(=O)C(=O)Nc2ccc(C)nc2Cl)on1
+",[C][C][C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Cl][O][N][=Ring2][Ring1][Ring2],1.84872,0.665430058511,2.48165551355498
+66508,"COCC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc3c(c2)CCCO3)C1
+",[C][O][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Branch1],1.0204,0.806380313071,3.25294585639178
+17404,"CCc1ccccc1NC(=O)CSCC(=O)N1CCOCC1
+",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],1.7795,0.873492715304,2.00104423630763
+172995,"Cc1ncc(C[NH2+]C(C)C)n1C[C@H]1Cc2ccccc2S1
+",[C][C][=N][C][=C][Branch1][Branch2][C][NH2+1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.38032,0.920563430579,4.07055899904383
+6511,"CC(C)N1CCC[C@@]2(CCN(C(=O)c3cc(-c4ccccn4)n[nH]3)C2)C1=O
+",[C][C][Branch1][C][C][N][C][C][C][C@@][Branch2][Ring1][S][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][Ring1][O][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=O],2.3348,0.903713729732,3.64273270307734
+72368,"COC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc(Cl)cc1
+",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=S][N][C@@H1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.648,0.66929267848,2.69646245605439
+156045,"Cc1cnn(C[C@H]2CCCCN2C(=O)c2cc3ccccc3[nH]2)c1
+",[C][C][C][=N][N][Branch2][Ring1][O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Ring2][Ring1][#Branch1],3.36772,0.788287460487,2.82628862216212
+200927,"Cc1nc(-c2cccc(C(=O)NCCNC(=O)C3CC3)c2)n[nH]1
+",[C][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][P][=N][NH1][Ring2][Ring1][=Branch1],1.03612,0.703200244375,2.14209148895016
+12990,"Cc1cc(C)nc(C(=O)Nc2nc(-c3cccc(Br)c3)cs2)c1
+",[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][S][Ring1][N][=C][Ring2][Ring1][=Branch1],4.83674,0.668379592262,2.16506119309218
+19801,"COc1ccc(/C=N/NC(=O)COc2ccc(C)cc2C)cc1I
+",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=N][/N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1][I],3.44574,0.418260058634,2.11712901524145
+178332,"O=C(Cc1ccccc1Br)C1([NH+]2CCCCC2)CCCC1
+",[O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][O],2.9423,0.877000634483,3.7441601399782
+61677,"CC(C)N(C(=O)C[NH+](C(C)C)C1CCOCC1)c1ccccc1
+",[C][C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9003,0.874155461154,3.7977132765855
+83479,"COc1ccc2oc(C)c(C(=O)NCCc3nc4ccc(F)cc4[nH]3)c2c1
+",[C][O][C][=C][C][=C][O][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],3.73772,0.546936703766,2.32460188591394
+17057,"C/C(=C/C(=O)[C@H](C#N)c1nc(C(C)C)cs1)c1ccccc1Cl
+",[C][/C][=Branch2][Ring1][=Branch2][=C][/C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],5.19968,0.673966865934,3.21644943729979
+161461,"Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)CC2)c1C
+",[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][C],2.97404,0.749426630065,2.05308372494003
+231222,"Cc1cc(C)c(NC(=O)CN(C)C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c(C)c1
+",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][=C],2.60566,0.728176266904,3.0244139173789
+67000,"COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)CC1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][=N][C][=Ring2][Ring1][C][C][#N][C][C][Ring2][Ring1][#Branch2],4.35628,0.365119796794,2.51348809847429
+157844,"CC(=O)c1c[nH]c(C(=O)Nc2ccc(NC[C@@H]3CCCO3)c(F)c2)c1
+",[C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1],3.1996,0.691761717288,2.79237207524335
+122276,"CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCNC(=O)c1ccc(F)cc1Cl
+",[C][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],3.4433,0.630056366378,2.19126754816288
+234642,"N#C[C@H]1CCO[C@H]1C1CCCCC1
+",[N][#C][C@H1][C][C][O][C@H1][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],2.49538,0.618569252446,3.53505865330488
+58112,"COc1ccc(CC[C@@H](O)c2ncc(Cl)cc2Cl)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C@@H1][Branch1][C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C],4.0632,0.87172913273,2.60619826191519
+134221,"Cc1nn(C)c2c1[nH]c(=S)n2[C@@H]1CC[C@H](C)[C@H](C)C1
+",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C@@H1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2],3.73801,0.783851241295,4.0300683989727
+100626,"COc1cc(OC)c(NC(=O)C(=O)N[C@@H](C)C(C)C)cc1Cl
+",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][Cl],2.4564,0.813563069907,2.55765083128914
+228940,"CCCc1cc(=O)[nH]c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)n1
+",[C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][N][S][C][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][=N][Ring2][Ring1][Branch2],3.6438,0.469393509928,3.14048996393147
+164712,"Cc1ccc(NC(=O)[C@@H]2N=NC3=C2CCc2ccccc23)cc1C
+",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][N][=N][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][C],4.43384,0.837123178729,3.07944891838764
+89053,"C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CCN(C(=O)CC(F)(F)F)CC1
+",[C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N],0.1954,0.775977145414,3.11697474325133
+202998,"CN(CCOc1ccc(F)cc1Cl)[C@@H]1CCC[C@@H]1S(C)(=O)=O
+",[C][N][Branch1][S][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C@@H1][C][C][C][C@@H1][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],2.7554,0.787612772922,3.2145827867986
+234041,"CC[C@@H]1CCCC[NH+]1CCNC(=O)C(=O)Nc1cccc(C)c1Cl
+",[C][C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl],1.55052,0.710511134273,4.20258554014606
+160521,"C[C@H]1CCC[C@@H](C)C1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
+",[C][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C],3.6188,0.872051808145,3.05858083678183
+202785,"CN(CCn1cnc2ccsc2c1=O)CC[NH+]1CCCC1
+",[C][N][Branch1][P][C][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][NH1+1][C][C][C][C][Ring1][Branch1],0.0685,0.843641822316,3.89067287642208
+23558,"COc1ccc(N2C[C@H](c3nc(-c4ccc(Br)cc4)no3)CC2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][C@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],4.0282,0.621914990646,2.57167902192148
+158984,"C[C@@H]1OCC[C@H]1C(=O)N1CCOc2ccc(F)cc21
+",[C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O],1.9761,0.783197879803,3.33024503980302
+98141,"CC[C@]1(C)NC(=O)CCN(C[C@]2(C)CCCO2)C1=O
+",[C][C][C@][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][N][C][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][Ring1][S][=O],1.0727,0.8439429192,3.86754878733754
+248236,"CCNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1CC(C)C
+",[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][Branch1][C][C][C],3.0322,0.557354873586,2.75624209914305
+196362,"CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2Cl)c1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][Cl][=C][Ring2][Ring1][Branch2],4.3096,0.59950371043,1.99144363933722
+139167,"Cc1cc(CNc2nc(-c3ccco3)nc3c2CC[NH+](C)CC3)n(C)n1
+",[C][C][C][=C][Branch2][Ring1][=C][C][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][Ring1][O][C][C][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][N][Branch1][C][C][N][=Ring2][Ring1][=Branch2],1.00392,0.742511576703,4.0685959449984
+105256,"N#Cc1ccc(NC(=O)C(=O)NCC2(c3ccc(F)cc3)CCCCC2)cc1
+",[N][#C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=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][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch2],3.65418,0.774584087798,2.29151389081651
+205772,"COc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2Cc2ccco2)ccc1O
+",[C][O][C][=C][C][Branch2][Ring2][#C][C@H1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][Ring1][O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][S][O],3.3294,0.397172839735,3.35175839244994
+105047,"Cc1ccc(-c2nc(CCNC(=O)N3CCCC[C@H]3C)co2)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1],3.77652,0.901900917108,2.68014390166523
+216128,"O=C([C@H]1NCCc2[nH]c[nH+]c21)N1Cc2cnn(Cc3ccc(F)cc3)c2C1
+",[O][=C][Branch1][=C][C@H1][N][C][C][C][NH1][C][=NH1+1][C][=Ring1][Branch1][Ring1][=Branch2][N][C][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][Ring1][S],0.9419,0.733785895504,4.05729641347793
+81824,"CCc1nncn1CCNC(=O)c1ccc(Cl)nc1Cl
+",[C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][Cl],1.9723,0.861168902417,2.58912843275408
+203105,"CC[C@@H](CS)COc1ccc(F)cc1F
+",[C][C][C@@H1][Branch1][Ring1][C][S][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.2996,0.752987781573,2.74514313156192
+59501,"NS(=O)(=O)CCN1CCN(Cc2cc(O)ccc2Br)CC1
+",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][N][Branch1][=C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Br][C][C][Ring1][#C],0.5608,0.797246054434,2.31220648515366
+39503,"C[C@@H]1CC([C@@H](O)[C@]2([NH+](C)C)CCC[C@@H](C)C2)C[C@H](C)C1
+",[C][C@@H1][C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][O][C@][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch2][C][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1],2.513,0.815582147421,5.12159769694964
+14327,"Fc1cccc(F)c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
+",[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][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],4.3058,0.725385379159,2.01776530211071
+79161,"O=C(CN1CCN(C(=O)Cc2csc(-c3ccsc3)n2)CC1)Nc1ccc(F)cc1
+",[O][=C][Branch2][Ring2][Ring1][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.3361,0.621878379887,2.2600512210671
+65614,"C[C@H](CNC(=O)Cn1cccc1C(=O)[O-])[NH+](C)C
+",[C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O-1][NH1+1][Branch1][C][C][C],-2.4992,0.62147289359,4.33301368921897
+93002,"Cc1ccnc(N2CCCC[C@H]2C(=O)[O-])n1
+",[C][C][=C][C][=N][C][Branch1][=C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][#C],-0.10618,0.716923289042,3.20238693088307
+9784,"Cc1ccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)o1
+",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][N],4.05722,0.654961351388,2.45434624020254
+111203,"O=C(N[C@@H]1CCS(=O)(=O)C1)C1(Cc2ccccc2-c2ccc(F)c(F)c2)CCOCC1
+",[O][=C][Branch1][#C][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][O][C][C][Ring2][Ring1][Branch1],3.2744,0.747887307904,3.12812722906721
+246931,"C[C@@H](OC(=O)C=C1CCSCC1)c1ccc([N+](=O)[O-])cc1
+",[C][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][C][S][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.6524,0.357627116435,3.29433078522376
+170833,"Cc1ccc(CC(=O)NCCn2ncc(-c3ccc(F)cc3)c2-c2nccn2C)cc1
+",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][N][C][C][N][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][N][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][=C],3.75702,0.483473201471,2.44840500005875
+175081,"O=C(Nc1ccccc1Cc1ccccc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
+",[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C],4.6236,0.362116405978,2.14375148631909
+172777,"Cc1nc(CNC(=O)[C@@H]2CCCc3ccccc32)sc1C
+",[C][C][N][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][C][=Ring2][Ring1][Ring1][C],3.49624,0.921320969894,2.75193207596691
+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
+60274,"CC(=O)c1cnc2nc(-c3ccncc3)nn2c1/C=C/N(C)C
+",[C][C][=Branch1][C][=O][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Ring1][#C][/C][=C][/N][Branch1][C][C][C],1.9212,0.689451370246,2.88679728776673
+147951,"Cc1ccc(C(=O)c2c(F)cc(Br)cc2F)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][C][=C][Ring1][P],4.26672,0.726378509256,1.90318120307198
+64542,"C[C@@H](NC(=O)CN1CCCC1=O)c1cccc2ccccc12
+",[C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.6394,0.939448762516,2.38156269184238
+54731,"CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccc(C)cc1
+",[C][C][O][C][=Branch1][C][=O][C@H1][C][=Branch1][C][=O][N][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][N][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.17682,0.556555672277,3.30933639601454
+58653,"O=C1C[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1
+",[O][=C][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=O][N][Ring2][Ring1][=Branch2],3.9691,0.857300468669,3.03254602926261
+132658,"COCC[NH2+]CC[C@@H]1CCOC2(CCCCC2)C1
+",[C][O][C][C][NH2+1][C][C][C@@H1][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O],1.7158,0.740157425478,4.61330632835313
+74788,"C[NH+](C)[C@@H](CNC(=O)NCCC(=O)N1CCCCC1)C1CCCCC1
+",[C][NH1+1][Branch1][C][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][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],0.7816,0.643712185743,3.4725926602921
+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
+116322,"C=CCNC(=O)C(=O)Nc1cccc(Cl)c1C
+",[C][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C],1.88912,0.641556233545,2.0190806286633
+211776,"CC(C)[C@@H](O)c1ccn(C[C@@H]2CCCN(S(C)(=O)=O)C2)c1
+",[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][=C][N][Branch2][Ring1][Ring2][C][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=Ring1][S],1.8491,0.907923882516,3.58862932534765
+54111,"Cc1ccc([C@H]2CCCCN2C(=O)[C@@H]2CCO[C@@H]2C)o1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][O][Ring2][Ring1][Ring1],3.06662,0.824187877509,3.59433165382935
+70233,"SCCCCOC[C@@H]1CCCCO1
+",[S][C][C][C][C][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1],2.2821,0.529380124817,2.87615780068527
+201419,"Cc1noc(C)c1C[NH2+][C@@H]1C[C@H](C)CC[C@@H]1C
+",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][NH2+1][C@@H1][C][C@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C],2.17954,0.878031495657,4.54074146345014
+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
+96826,"CCc1ccc([C@H](NC(=O)CCn2cnc3sccc3c2=O)C(C)C)cc1
+",[C][C][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2],3.924,0.649886042989,2.77019461980191
+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
+52575,"CCCc1noc(CN(C)[C@@H]2CS(=O)(=O)c3ccccc32)n1
+",[C][C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring2][Ring1][Ring1],1.9825,0.842392177553,3.27847605589768
+68540,"CS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1Cl
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][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][Ring2][Ring1][Branch1][Cl],2.7015,0.798695447955,1.86051905742994
+176865,"Cc1n[nH]c(C)c1CCOC(=O)Cc1cccc2cccnc12
+",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],2.90314,0.72973431769,2.3752712415053
+139060,"C=CCNC(=O)c1ccc(NC(=O)N(C)C[C@@H](C)c2ccccc2)cc1
+",[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],3.8698,0.720107756841,2.54650474162643
+192869,"CCn1nc(C)c(NC(=O)N[C@@H]2CCCCc3ccccc32)c1C
+",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Branch1][C],4.10904,0.802551703927,2.64220691563336
+100003,"NC(=O)Cc1ccc(NC(=O)C(=O)NCc2ccc(F)cc2)cc1
+",[N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],1.1084,0.72555256475,1.8244481886054
+75443,"COC[C@@H](C)NC(=O)C[NH+](C)CC1CCCCC1
+",[C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1],0.2325,0.702404555902,4.07972485560376
+148926,"C[C@@H](C(N)=O)N1CCN(C(=O)C2CCC(c3ccccc3)CC2)CC1
+",[C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2],1.9784,0.913768403541,2.52146524967455
+116702,"COc1ccc2[nH]c3c(c2c1)CN(C(=O)Cn1ccc2ccccc21)CC3
+",[C][O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2],3.7161,0.589026293825,2.32473998325964
+134448,"CCO[C@@H](C)/C(N)=N/OCc1nn(-c2ccccc2)c2c1CCC2
+",[C][C][O][C@@H1][Branch1][C][C][/C][Branch1][C][N][=N][/O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1],2.5748,0.480326863701,3.18941146019366
+116443,"FC(F)(F)/C(Br)=C(/Br)C(F)(F)F
+",[F][C][Branch1][C][F][Branch1][C][F][/C][Branch1][C][Br][=C][Branch1][C][/Br][C][Branch1][C][F][Branch1][C][F][F],4.1124,0.566692859366,3.66644312099005
+110395,"Cc1nnc2n1CCC[C@@H]2NC(=O)COC[C@@H]1CCCO1
+",[C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1],0.73322,0.880831537043,3.37770230603392
+28263,"[NH3+][C@H]1CCCCC[C@H]1C(=O)N[C@H](c1ccccc1)C1CC1
+",[NH3+1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],2.4447,0.820865585847,3.58118283919396
+95487,"Cc1c(C(=O)N2C[C@@H](C)CC[C@@H]2C)nnn1-c1ccc(OC(C)C)cc1
+",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][=N][N][Ring1][#C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],3.62352,0.817710003123,3.08346468830627
+92688,"CCCC[NH+](C)C1CCN(C(=S)Nc2ccc(C)cc2C)CC1
+",[C][C][C][C][NH1+1][Branch1][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][P],2.77944,0.803291288353,3.67728635350858
+9543,"CCCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1-n1cccc1
+",[C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][Ring2][Ring1][C][N][C][=C][C][=C][Ring1][Branch1],3.69114,0.627464035349,2.49324071607489
+110125,"CCCN(CCC)c1nc(C(C)C)c(C[NH3+])s1
+",[C][C][C][N][Branch1][Ring2][C][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][Ring1][C][NH3+1][S][Ring1][#Branch2],2.6348,0.812084501903,3.40003280257634
+186357,"COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)c1
+",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][=Branch2][C@@H1][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][P],4.9897,0.395658304354,2.83156128755484
+237644,"C=CCn1cnc2c(oc3nc(C(C)C)c4c(c32)CC(C)(C)OC4)c1=O
+",[C][=C][C][N][C][=N][C][=C][Branch2][Ring1][P][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][N][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][=O],3.6984,0.652993308764,3.21801025869443
+193125,"CO[C@H](C)/C(N)=N/O[C@H](C)C(=O)Nc1cccc(Cl)c1
+",[C][O][C@H1][Branch1][C][C][/C][Branch1][C][N][=N][/O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.9907,0.480183614007,3.15567855833661
+23238,"Cc1ccccc1[C@@H]([NH2+]C[C@H](C)N1CC[NH+](C)CC1)C(C)C
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][C][NH2+1][C][C@H1][Branch1][C][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C],0.47432,0.800782023673,4.98970688515925
+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
+214774,"O=C(NCCC12CC3CC(CC(C3)C1)C2)NC[C@@H]1CCCO1
+",[O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1],3.0711,0.810132877786,4.08986016192049
+101200,"C[NH2+][C@H]1CC[C@@H](O[C@H]2CC[C@@H](C)[C@@H](C)C2)C1
+",[C][NH2+1][C@H1][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][=C],1.942,0.786208518253,4.88661020664876
+36566,"Cc1cc(C)nc(N[C@@H](CCl)C(C)C)n1
+",[C][C][=C][C][Branch1][C][C][=N][C][Branch1][N][N][C@@H1][Branch1][Ring1][C][Cl][C][Branch1][C][C][C][=N][Ring1][=C],2.76874,0.799720331452,3.02565734356943
+133631,"NC(=O)NC1CC[NH+](Cc2cccc(-c3ccccc3F)c2)CC1
+",[N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2],1.7083,0.79232420305,3.27280604813718
+18539,"COc1ccc(CN(C)C(=O)COc2ccc(C)cc2)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],3.04102,0.813442797113,1.62475263758378
+162618,"CC[NH+]1CCC[C@H]1CN(C)C(=O)c1ccc(N)cc1
+",[C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],0.408,0.788851548221,4.22242641377496
+18680,"O=C(CCCc1c[nH]c2ccccc12)N1CCc2ccc(O)cc2C1
+",[O][=C][Branch1][P][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O],3.7811,0.739927104601,2.18391066715662
+117670,"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Br)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][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Br][C][Ring2][Ring1][Ring1],2.2633,0.83087462647,3.93359998366952
+154682,"N/C(=N/OC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1
+",[N][/C][=Branch1][S][=N][/O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.7287,0.294206833594,2.33860673187658
+38333,"Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N\C2CC2)NC1=O
+",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@@H1][S][/C][=Branch1][#Branch1][=N][\C][C][C][Ring1][Ring1][N][C][Ring1][=Branch2][=O],2.72702,0.882700826163,3.28780650376816
+166687,"C[C@H](N[C@H]1CC[NH+]([C@@H](C)c2ccccc2)C1)c1nc(C(C)(C)C)cs1
+",[C][C@H1][Branch2][Ring1][#Branch1][N][C@H1][C][C][NH1+1][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2],3.5096,0.836946050125,4.56293959382871
+64786,"COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3Cl)S2)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][N][N][C][=Branch1][#C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C],3.9637,0.719671411406,2.93111392248062
+138658,"CC[C@H](C)Sc1nnc(N/N=C(\C)c2cccs2)[nH]1
+",[C][C][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][=C][N][/N][=C][Branch1][C][\C][C][=C][C][=C][S][Ring1][Branch1][NH1][Ring1][=C],3.5929,0.473250276712,3.62451611700798
+32829,"COCc1nc2n(n1)C[C@@H]([NH2+][C@@H](Cc1ccc(C)cc1)C(C)C)CC2
+",[C][O][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@@H1][Branch2][Ring1][=Branch1][NH2+1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2],1.87842,0.840306526086,4.19036517283074
+45338,"C[C@H]1CCC[C@@H]([NH+]2CCC(CC(=O)[O-])CC2)[C@@H]1C
+",[C][C@H1][C][C][C][C@@H1][Branch1][P][NH1+1][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch2][C@@H1][Ring1][S][C],0.246,0.802206196535,5.36959202936909
+56142,"C[C@@H](C[NH2+]C1CC1)Cc1nccs1
+",[C][C@@H1][Branch1][Branch2][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=N][C][=C][S][Ring1][Branch1],1.0475,0.761160996432,4.56022265460802
+162427,"CC(C)[C@@H](NC(=O)c1ccccc1)C1([N+](=O)[O-])CCCCC1
+",[C][C][Branch1][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][C][C][C][Ring1][=Branch2],3.4206,0.655232032854,3.1303575756471
+57824,"CC[C@@H](O)[C@H]1CCCC[NH+]1Cc1c[nH]nc1-c1ccc(C)cc1
+",[C][C][C@@H1][Branch1][C][O][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.09342,0.794703517057,4.68404941131605
+2299,"Cc1ccc(SC/C([O-])=N/S(=O)(=O)c2ccccc2C)cc1
+",[C][C][=C][C][=C][Branch2][Ring1][Branch2][S][C][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1],2.54324,0.477685591597,2.6149848956483
+146093,"C[C@@H]1CCCC[C@H]1OCCNC(=O)CN1CCc2ccc([N+](=O)[O-])cc2C1
+",[C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N],2.6644,0.448166082474,3.11270404279851
+248958,"COC(=O)c1ccc(N)c(C)c1
+",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2],1.36382,0.510114325265,1.63852809986938
+86959,"CN(CC[NH+](C)C)C(=O)Nc1ccc(F)c(F)c1
+",[C][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],0.573,0.82944326195,3.13902984906884
+192346,"O=C(N[C@@H](CO)c1ccco1)[C@@H]1CCOc2ccccc21
+",[O][=C][Branch1][=C][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],1.9955,0.906521383657,3.16480293655095
+100096,"CN(Cc1ccccc1F)C[C@@H]1C(=O)C(C)(C)OC1(C)C
+",[C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@@H1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][Branch1][C][C][C],3.0302,0.844950432517,3.22260850453834
+113330,"CCn1c(=O)c2ccccc2n2c(C[NH+]3CCC(CC(N)=O)CC3)nnc12
+",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][C][C][NH1+1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][=N][N][=C][Ring2][Ring1][=Branch2][Ring1][S],-0.2656,0.669014834303,3.57615573206779
+74713,"C[C@@H](C(=O)NCc1cccs1)S(=O)(=O)c1ccc(O)cc1
+",[C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],1.9323,0.884816581901,2.61300319002527
+210830,"Cc1ccc2[nH+]c(N)n(CCC3CC3)c2c1
+",[C][C][=C][C][=C][NH1+1][=C][Branch1][C][N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][Ring1][O][=C][Ring1][#C],2.14612,0.842057945954,3.53851462919449
+70131,"CC(C)(C(=O)[O-])n1nnnc1C(F)(F)C(F)F
+",[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F],-0.485,0.704547658809,3.79041041010531
+155510,"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(F)cc2OCC2CC2)C1
+",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Branch2],3.2479,0.78996188158,2.96954572073354
+78248,"O=C(N[C@H]1CCCNC1=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1
+",[O][=C][Branch1][O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][=C][O][N][=Ring1][Branch1],1.3902,0.780596207772,3.46376591253162
+90246,"C[C@@H](CS(C)(=O)=O)N(C)S(=O)(=O)c1ccc(F)cc1Cl
+",[C][C@@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],1.5327,0.820153224594,2.89482701110717
+230921,"Cc1cc2c(cc1C)O[C@H](C(=O)NC[C@@H]1CCCN(c3ncccn3)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@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][Ring2][Ring1][Branch2],2.42974,0.900051968103,3.20118852754454
+208238,"COc1cccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1
+",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][=N][Ring2][Ring1][Ring1],3.0167,0.374513674931,2.54656559845415
+198681,"Cc1nc(/C=C/C(=O)Nc2nc(-c3ccccc3)ns2)cs1
+",[C][C][=N][C][Branch2][Ring1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O][=C][S][Ring2][Ring1][Branch1],3.62192,0.7236886508,2.46273994372522
+188176,"O=c1oc2c(C[NH+]3CCCCCC3)c(O)ccc2cc1C1[NH+]=c2ccccc2=[NH+]1
+",[O][=C][O][C][=C][Branch1][O][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][O][=C][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2],-2.4297,0.39607494132,4.68648718396466
+10188,"Cc1cccc(C[NH+]2CCCC[C@@H]2C(=O)N2CCC(C(N)=O)CC2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][=N][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch2],0.65632,0.857580003542,3.97528564953713
+188543,"O=C1CCc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCC3)nc2N1
+",[O][=C][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][N],1.9298,0.818173601392,2.77109711331971
+130361,"CC(=O)N(CCOc1ccccc1)C[C@H](C)O
+",[C][C][=Branch1][C][=O][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][O],1.2947,0.820114541279,2.41469076568954
+172161,"Cc1ccc([N-]S(=O)(=O)[C@@H]2CCC[NH2+]C2)c(C)[nH+]1
+",[C][C][=C][C][=C][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][Branch1][C][C][=NH1+1][Ring1][P],0.17834,0.871534576945,6.03175388152666
+168439,"Cc1cc(NC(=O)c2cccc(F)c2)nn1-c1ccccc1
+",[C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.57212,0.783043177718,1.85774753301093
+87461,"CCCCN(C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)[C@H](C)CC
+",[C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C@H1][Branch1][C][C][C][C],3.0983,0.712858374915,2.9634686241344
+243522,"O=C(CN1C(=O)C(=O)N(CC[C@H]2CC=CS2)C1=O)C1=NC=CC1
+",[O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C@H1][C][C][=C][S][Ring1][Branch1][C][Ring1][=C][=O][C][=N][C][=C][C][Ring1][Branch1],1.114,0.543719016625,4.02103692673343
+109356,"Cc1nc2cc(NC(=O)[C@H]3CCCN(c4ccc(-n5ccnc5)nn4)C3)ccc2s1
+",[C][C][=N][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][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][=C][C][=C][Ring2][Ring1][#Branch2][S][Ring2][Ring1][=N],3.43552,0.533782566932,3.02442762813307
+72714,"CCC(=O)N(C)C[C@H]1C=c2ccccc2=[NH+]C1=O
+",[C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][#Branch2][=O],-1.8079,0.724604562359,4.25243449691127
+143472,"CCC[C@@H]1C[C@H]1NC(=O)C(=O)Nc1cccn(C)c1=O
+",[C][C][C][C@@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O],0.6286,0.806644986275,3.23647445577251
+240702,"CCNC(=O)c1ccnc(N2CCO[C@@H](c3ccc4cc(OC)ccc4c3)C2)c1
+",[C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][O][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=C][Ring1][N][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],3.571,0.702840249775,2.778150410023
+87025,"Brc1cc2c(cc1CN1CC[NH+](Cc3ccc4c(c3)OCCO4)CC1)OCCO2
+",[Br][C][=C][C][=C][Branch2][Ring2][C][C][=C][Ring1][=Branch1][C][N][C][C][NH1+1][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring1][P][O][C][C][O][Ring2][Ring1][#Branch2],1.8922,0.757129900297,3.41610338305969
+6578,"C[NH2+]Cc1cc(F)c(N2C[C@@H](C)[C@H](C)C2)c(F)c1
+",[C][NH2+1][C][C][=C][C][Branch1][C][F][=C][Branch1][=C][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][#C],1.7502,0.878557348963,4.18385019312338
+85220,"Cc1[nH+]ccn1[C@@H]1CCC[C@H](O)C1
+",[C][C][=NH1+1][C][=C][N][Ring1][Branch1][C@@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1],1.08662,0.700880404395,4.64978394053543
+69060,"C[NH+](C)CC[C@@H]1CN(C(=O)c2ccc(Cl)s2)CCO1
+",[C][NH1+1][Branch1][C][C][C][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][O][Ring1][=C],0.7771,0.906464311411,3.85586289978495
+34419,"CC1(C)C[C@H](N[C@@H]2COc3ccccc32)c2ccc(F)cc2O1
+",[C][C][Branch1][C][C][C][C@H1][Branch1][#C][N][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][=Branch1],4.1512,0.868356622277,3.3012433284598
+69424,"CS(=O)(=O)NC1CCC([NH2+]Cc2cccc3cn[nH]c23)CC1
+",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][S][NH2+1][C][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][P],0.4867,0.762746397807,3.54227060993401
+242521,"O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCN1CCOCC1
+",[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][N][C][C][N][C][C][O][C][C][Ring1][=Branch1],2.3577,0.667020372417,2.17812512263442
+248320,"Cc1n[nH]c(S[C@@H](C)c2nc(-c3cccs3)no2)n1
+",[C][C][=N][NH1][C][Branch2][Ring1][=Branch1][S][C@@H1][Branch1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=N][Ring2][Ring1][C],3.07792,0.735506274823,3.46066222423409
+78518,"C[C@H](Cc1cccs1)N(C)C[C@](C)([NH3+])C1CC1
+",[C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][C][Ring1][Ring1],2.0215,0.830052605045,3.96580704824169
+126506,"O=C(Cn1nc2ccccn2c1=O)Oc1ccccc1F
+",[O][=C][Branch1][S][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.2407,0.543165356264,2.22895823581679
+133435,"CC[C@H](C)C(=O)Nc1cccc(CNC(=O)N2CCC(CO)CC2)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][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=C][Ring2][Ring1][C],2.5851,0.737811923381,2.53410024116194
+223430,"Cc1cc(Br)ccc1NC(=O)COc1ccc([N+](=O)[O-])cc1C
+",[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C],3.99164,0.607133125844,1.89633757517163
+96185,"C[C@H](Nc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
+",[C][C@H1][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.907,0.647337195647,2.1583610129925
+109545,"Cc1cc(-c2csc(NC(=O)c3cccnc3)n2)ccc1F
+",[C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][=C][=C][C][=C][Ring2][Ring1][Ring2][F],3.90492,0.771155839095,1.99420467586808
+169068,"Nc1nc2c[nH+]ccc2n1Cc1cc(Br)cs1
+",[N][C][=N][C][=C][NH1+1][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1],2.3049,0.790686562206,3.82184334793161
+91204,"COC(=O)N1CCC([NH2+][C@@H](C)c2ccc(F)cc2Cl)CC1
+",[C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P],2.3343,0.931434933825,3.65185385315524
+119936,"O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1
+",[O][=C][Branch2][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][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][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.8003,0.273083608347,4.08776939795922
+48178,"CSc1cccc(NC(=O)C(=O)N[C@H](C)[C@@H]2CCCO2)c1
+",[C][S][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1],2.0307,0.662746277523,3.01683706568938
+66345,"CCOc1cc(CNC(=O)NC[C@H]2CCC[NH+]2CC)ccn1
+",[C][C][O][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=N][Ring2][Ring1][Ring1],0.3467,0.696007565784,4.21602311646893
+150140,"COc1ncccc1NC(=O)c1ccc(N2CCC(C)=N2)cc1
+",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N],2.9285,0.93427024787,2.32343837437243
+190706,"[NH3+]C[C@@]1([C@H](O)c2cc(Br)c(Br)o2)CCOC1
+",[NH3+1][C][C@@][Branch2][Ring1][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][O][Ring1][#Branch1][C][C][O][C][Ring1][=C],1.4866,0.870833794897,4.75905727558954
+30737,"Cc1cc2c(cc1C)O[C@@H](C(=O)N[C@@H](C)C(=O)NCc1ccco1)C2
+",[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][=Branch1],2.02104,0.875348306264,3.04898703941486
+81670,"CCN(CC)S(=O)(=O)c1ccc(N2c3ccccc3C[C@@H]2C)nc1
+",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C][N][=C][Ring1][S],3.1948,0.822627241143,2.75140499086804
+238090,"C[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)N(C)C1CCOCC1
+",[C][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1],3.8094,0.814409972119,2.80881406535683
+89402,"COC(=O)[C@@H](C)CN(C)C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
+",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][#Branch2],0.5385,0.785504067748,4.57732171662157
+5730,"C[NH2+][C@H](c1ccc2c(c1)OC[C@H](C)CO2)[C@@H]1CCO[C@@H]1C
+",[C][NH2+1][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@H1][Branch1][C][C][C][O][Ring1][=Branch2][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C],1.7532,0.929850178755,4.60916054951281
+226780,"Cc1cccc(CNC(=O)CN2C(=O)C(C)(C)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1
+",[C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][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][C][=C][Ring1][S][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][P],3.35622,0.669870270273,2.4309639074803
+144428,"O=[N+]([O-])c1ccc(-c2cc(F)cc(Cl)c2)cc1
+",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C],4.0543,0.574976271754,1.80073728560488
+198031,"COCc1cccc(CNC(=O)C[NH+]2CCCSCC2)c1
+",[C][O][C][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][S][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C],0.471,0.81931249225,3.9109774605823
+192593,"CCc1ccccc1NC(=O)[C@@H]1CC(=O)N=C(N2CCN(Cc3ccccc3)CC2)N1
+",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][Ring2][Ring1][Ring2],2.2498,0.779247180078,2.8926606206756
+65275,"Cc1ccc(NC(=O)N(C)C2CCCCC2)cc1C
+",[C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][C],4.09984,0.820736186954,1.90951977081044
+237237,"C[NH+](C)CC(=O)Nc1cccc(CNC(=O)Nc2cccc(F)c2)c1
+",[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][C],1.2304,0.643354969993,2.63657958782499
+179913,"O=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)c1cccc(Cl)c1
+",[O][=C][Branch2][Ring1][#Branch2][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.9353,0.648822010775,2.59909207455306
+3469,"CCc1nn(C)cc1CNC[C@@H](c1ccc(C)o1)N1CCOCC1
+",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],2.04702,0.84476701245,3.17036396855486
+77059,"CC1=C[C@@H]([C@@H]2Nn3c(nnc3-c3ccc(Cl)cc3F)S2)N=N1
+",[C][C][=C][C@@H1][Branch2][Ring1][N][C@@H1][N][N][C][=Branch2][Ring1][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][S][Ring1][S][N][=N][Ring2][Ring1][Branch1],3.4511,0.892324645821,4.29895498460079
+119654,"CCCn1c(=O)c2sccc2n2c(SCc3ccc(Br)cc3)nnc12
+",[C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][=Branch1][Ring1][=C],4.5705,0.412224997979,2.47669546694587
+180614,"CCOc1ccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2],4.45312,0.812310335523,2.12038154581627
+166466,"COc1cc(C2(C(=O)NCCn3cnnc3C(C)C)CCCC2)ccc1C
+",[C][O][C][=C][C][Branch2][Ring1][#C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][C][C][C][C][C][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][Branch2][C],3.34672,0.796408526303,2.68810916021859
+85447,"CCC(CC)(CC)[NH2+]C[C@H]1C[C@H]2CC[C@@H]1C2
+",[C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][NH2+1][C][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1],2.9548,0.707493194687,5.48294096987581
+54917,"CCCN1C[C@@H](NC2CC[NH+](Cc3cccnc3)CC2)CC1=O
+",[C][C][C][N][C][C@@H1][Branch2][Ring1][Branch1][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring1][=O],0.2294,0.80896695275,4.10458153505278
+127899,"CCC[C@@](C)(Nc1ccc(Cl)c(Br)c1)C(=O)OC
+",[C][C][C][C@@][Branch1][C][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C],4.2462,0.785249733353,2.87797330460358
+84118,"CC(C)c1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)n[nH]1
+",[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][NH1][Ring2][Ring1][Ring2],2.8972,0.874861709202,2.29389361912768
+4169,"C=CC[NH2+]CC(=O)N[C@H](C)c1c(C)noc1C
+",[C][=C][C][NH2+1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],0.21804,0.563382577692,4.29390376647229
+46153,"Cc1cc(CC(=O)N2CCNC[C@@H]2C(=O)Nc2ccc(F)cc2)on1
+",[C][C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring2][Ring1][Branch2],1.10372,0.877099284237,2.82846958336902
+200351,"Cc1cccc(Cl)c1NC(=O)c1ccccc1C(F)(F)F
+",[C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],4.91952,0.801546105571,1.835217709501
+212326,"O=C1CN(c2ccccc2)C(=O)N1CN1CCCSCC1
+",[O][=C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][C][N][C][C][C][S][C][C][Ring1][#Branch1],1.8516,0.804819185576,2.47134904287858
+102260,"[NH3+][C@H]1CCc2cc(Cl)ccc2[C@H]1O
+",[NH3+1][C@H1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][O],0.9301,0.649930328841,3.8111884103899
+141511,"CC[C@@H]([NH2+][C@@H]1CCc2c(OC)cccc21)[C@H]1CCCO1
+",[C][C][C@@H1][Branch2][Ring1][Ring1][NH2+1][C@@H1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][Ring1][O][C@H1][C][C][C][O][Ring1][Branch1],2.2035,0.89715525589,4.28889355526729
+135064,"Cc1cccc(C)c1OCCNC(=O)COc1ccc2nccnc2c1
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.82064,0.658343395335,2.12588733561751
+29863,"Cc1ccc(-n2nc(S[C@@H](C)C(=O)Nc3ccccc3F)ccc2=O)cc1Cl
+",[C][C][=C][C][=C][Branch2][Ring1][P][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][C][=C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][Cl],4.45272,0.595743046766,2.69521771617374
+197150,"Cc1cc(OC(=O)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1
+",[C][C][=C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch2],3.32902,0.417228400509,2.40900167034005
+217966,"Cc1nc(C)c(C(=O)NC2(C)Cc3ccccc3C2)s1
+",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][S][Ring2][Ring1][Ring1],3.04724,0.911180431093,2.57673118000682
+66658,"Cc1cc(NC(=O)[C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)no1
+",[C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][#Branch1],3.03752,0.892675135718,2.46838912934725
+24446,"COCCn1/c(=N\C(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2cc(NC(C)=O)ccc21
+",[C][O][C][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][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch2],1.549,0.718689145923,3.0703544901265
+82840,"O=C(NNCCO)Nc1ccccc1
+",[O][=C][Branch1][=Branch1][N][N][C][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.305,0.421889375775,1.93921635492291
+188160,"C[NH+](CCCN1C(=O)NC(C)(C)C1=O)CCc1nccs1
+",[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][C][C][=N][C][=C][S][Ring1][Branch1],-0.0792,0.713393933762,4.16225889294304
+166945,"COc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)c(C)c3)ccc2=O)cc1
+",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][O],2.89464,0.666676462104,2.03763940557376
+204813,"CC[C@H]([NH3+])Cc1ccc(OCc2ccc(F)cc2Cl)cn1
+",[C][C][C@H1][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=N][Ring1][S],3.0161,0.881906486239,3.21394330152102
+183961,"C#CCNC(=O)N[C@@H]1CCCN(c2ccccc2F)C1=O
+",[C][#C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=O],1.2535,0.832496027045,2.82407081129938
+166,"CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C
+",[C][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Ring2][C][Branch1][C][C][C],-0.3379,0.696737142825,2.65617938498955
+233065,"CC(C)n1c(=O)n(CCO)c(=O)c2c3c(sc21)COC(C)(C)C3
+",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][S][C][=Ring1][Branch1][Ring1][=C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2],1.6492,0.931178457676,2.95844275064133
+54238,"COc1ccccc1-c1nc(-c2ccc(S(N)(=O)=O)cc2)cs1
+",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][S][Ring1][#C],3.1331,0.776128400229,1.92789787948271
+235474,"CCCCc1ccc(NC(=O)[C@@]23CC[C@@](C)(/C(=N/O)C2)C3(C)C)cc1
+",[C][C][C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@][C][C][C@@][Branch1][C][C][Branch1][=Branch2][/C][=Branch1][Ring1][=N][/O][C][Ring1][=Branch2][C][Ring1][#Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1],5.0143,0.558974950098,4.01898501178828
+195003,"Cc1ccc(-c2ncco2)cc1NC(=O)NCCc1nnc2n1CCC2
+",[C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1],2.55192,0.73382616025,2.57491997529362
+233225,"COc1ccnc(NNC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)n1
+",[C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1],1.936,0.742568419076,3.45624324336606
+45718,"CCOC(=O)c1noc2nc(C)nc(NCCC3=CCCCC3)c12
+",[C][C][O][C][=Branch1][C][=O][C][=N][O][C][=N][C][Branch1][C][C][=N][C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][Ring1][S],3.40532,0.628034366264,2.76974718526092
+91425,"CO[C@@H]1OC(=O)c2cccc3cccc1c23
+",[C][O][C@@H1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=N][=C][Ring1][#Branch2][Ring1][=Branch1],2.6552,0.681909067018,2.83264619509712
+70025,"Cc1cc(NC(=O)CSCC(=O)N2CCN(c3cccc(C)c3C)CC2)no1
+",[C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][=N][O][Ring2][Ring1][O],2.62036,0.797807103951,2.30424921944358
+156478,"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)N1CC[C@H](c2ccccc2)C1
+",[O][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O],3.3063,0.85130774292,3.44318902151344
+223677,"O=C(Cc1ccccc1Cl)Nc1nc2ccccc2nc1N1CCCC1
+",[O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1],4.0646,0.728131195811,2.09040479310738
+104539,"CO[C@@H]1CCCN(C(=O)c2ccc3nc(C4CCCCC4)oc3c2)C1
+",[C][O][C@@H1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][#C][C][Ring2][Ring1][#Branch1],4.1265,0.809509919496,2.79040615114237
+113576,"C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sccc2c1=O
+",[C][=C][C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring2][Ring1][#Branch1][=O],3.4408,0.365989765596,2.34464073916596
+235669,"CCCn1ncnc1C[C@H]([NH2+]C)[C@H]1CN(CC)CCO1
+",[C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][C@H1][Branch1][Ring1][NH2+1][C][C@H1][C][N][Branch1][Ring1][C][C][C][C][O][Ring1][Branch2],-0.4869,0.761998380164,4.23941162176441
+140722,"C[C@H]1CCC[C@H](Nc2ncc(C(=O)[O-])cc2Cl)C1
+",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][Ring1][P],2.0891,0.914536582296,3.48603500944991
+128085,"Cc1cc(C(=O)N2CCC[C@@H]2C(=O)NC[C@@H](O)c2cccc(C(F)(F)F)c2)ccc1[N+](=O)[O-]
+",[C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][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][=C][C][=C][Ring2][Ring1][=N][N+1][=Branch1][C][=O][O-1],3.37642,0.492117461684,3.09791816731765
+69856,"CCN(CCS(C)(=O)=O)Cc1nc(-c2cc(Cl)ccc2Cl)cs1
+",[C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=N][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][S][Ring1][=N],3.9834,0.689144691377,2.4730760367101
+218018,"CC(C)c1nc([C@H](C)N[C@H]2CC[NH+](C)C2)cs1
+",[C][C][Branch1][C][C][C][=N][C][Branch1][S][C@H1][Branch1][C][C][N][C@H1][C][C][NH1+1][Branch1][C][C][C][Ring1][=Branch1][=C][S][Ring1][=C],1.2041,0.855784881727,4.9202674863634
+63505,"CCC[C@H]1CN(C(=O)C[C@H](c2ccccc2)C(F)(F)F)CCO1
+",[C][C][C][C@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][O][Ring2][Ring1][Ring2],3.7501,0.799338241813,3.12469372181644
+120370,"Cn1cccc1[C@H](CNC(=O)C(=O)Nc1ccccc1C(F)(F)F)[NH+](C)C
+",[C][N][C][=C][C][=C][Ring1][Branch1][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][NH1+1][Branch1][C][C][C],0.9844,0.683960074909,3.62790869556033
+169708,"Cc1cc(NC(=O)NC[C@@H](O)C2CCCC2)c2ncccc2c1
+",[C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],3.21582,0.798708929298,2.74671696976732
+202556,"Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc([N+](=O)[O-])cc1
+",[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.76602,0.449901071755,1.99631707911972
+73003,"CN(C)C(=O)C1CCN(C(=O)c2ccc(Br)cc2Cl)CC1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S],3.0429,0.790246101698,2.02229382286132
+212562,"NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCC2
+",[N][C][=Branch1][C][=O][C][=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][=C][Ring2][Ring1][C][C][C][C][C][C][Ring1][#Branch1],3.9298,0.449057007037,2.25404295100212
+17040,"COCCN1CC[NH+](CC2(CS(C)(=O)=O)CCC2)CC1=O
+",[C][O][C][C][N][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][Ring1][=Branch2][C][C][Ring1][S][=O],-1.4252,0.661330896834,4.44466652940821
+32577,"C=CCOc1c(OC)cccc1OC
+",[C][=C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C],2.2686,0.674200291245,1.80054330758563
+222458,"Cc1[nH+]ccn1CC[C@H]1CCCCN1C(=O)c1cccc(OC(F)F)c1
+",[C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2],3.29702,0.776008670551,3.60472237327283
+48077,"CCC[C@H](C)NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1
+",[C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N],1.7307,0.873091467416,2.82599324104721
+5626,"COCCCN(C)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
+",[C][O][C][C][C][N][Branch1][C][C][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],3.0661,0.756444371197,2.5054244329493
+32607,"CCn1cncc1[C@H]1C(N)=NC(=O)N1CC1CC1
+",[C][C][N][C][=N][C][=C][Ring1][Branch1][C@H1][C][Branch1][C][N][=N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][Ring1][Ring1],1.1469,0.877568913999,3.73016034306512
+136347,"CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
+",[C][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P],2.284,0.833065326913,2.15025220198333
+57435,"CC[C@H](C)C[NH2+][C@H]1CCN(C(=O)C(C)C)C1
+",[C][C][C@H1][Branch1][C][C][C][NH2+1][C@H1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][#Branch2],0.8528,0.754342322899,4.3716669926167
+79899,"Cc1ccccc1NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1C)CCCC3
+",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][C][Ring1][O],4.30152,0.490458013283,2.70964479279721
+170518,"COc1cc(OC)cc(N2C[C@H](C(=O)N(C)Cc3ccccc3)CC2=O)c1
+",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=N][N][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=O][=C][Ring2][Ring1][=Branch2],2.7153,0.782945493543,2.52382599632013
+39675,"COC(=O)Nc1ccc(NC(C)=O)cc1
+",[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],1.8233,0.783871903924,1.51361792180579
+191127,"Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2cccc[nH+]2)CC1
+",[C][C][=N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N],2.52972,0.488160373047,3.00777421847504
+28439,"CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)c2cscc2C)C1
+",[C][O][C@H1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][=N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][Ring1][S],0.03592,0.797370560429,3.95134783833531
+241724,"CC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CCO1
+",[C][C][C@H1][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][O][Ring2][Ring1][Ring2],1.6474,0.851522988778,2.74750774678743
+69267,"COC[C@@H](O)CN1CCC([NH2+][C@@H]2C[C@@H](C)CC(C)(C)C2)CC1
+",[C][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch2][Ring1][Ring1][NH2+1][C@@H1][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][C][Ring1][S],1.2363,0.784730981842,4.51429040696999
+69401,"O=C(COc1ccc(F)cc1F)N[C@@H](CO)Cc1c[nH]c2ccccc12
+",[O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C@@H1][Branch1][Ring1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],2.5447,0.605086835745,2.57548349593395
+134680,"O=C1N[C@]2(C[C@H]3CC[C@@H]2[NH+]3Cc2ccco2)Nc2ccccc21
+",[O][=C][N][C@][Branch2][Ring1][Ring1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][NH1+1][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],1.151,0.789702783053,5.96890268674857
+147929,"N#C[C@H]1[C@@H]2CCCC[C@@H]2S[C@H]1NC(=O)CSc1cn[n-]n1
+",[N][#C][C@H1][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][S][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][C][=N][N-1][N][=Ring1][Branch1],1.41358,0.846466969909,5.28176350033248
+29968,"CCSc1nnc2c(n1)O[C@H](c1ccco1)N(C(=O)CC)c1ccccc1-2
+",[C][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],4.0778,0.605659182228,3.271013648142
+142931,"C[C@H]1CN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C[C@@H](C)S1
+",[C][C@H1][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][C][S][Ring2][Ring1][Ring2],2.0195,0.681952737034,3.22859531725049
+137566,"CC1CCN(c2ccc([C@@H](C)[NH3+])cc2Cl)CC1
+",[C][C][C][C][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C@@H1][Branch1][C][C][NH3+1][C][=C][Ring1][=Branch2][Cl][C][C][Ring1][S],2.8792,0.856673613847,3.10545181315271
+230739,"CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1
+",[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][=Branch1],1.4023,0.705125568853,2.18333427784634
+192471,"NC(=O)C[C@H](NC(=O)c1csc(Br)c1)C(=O)[O-]
+",[N][C][=Branch1][C][=O][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],-0.7657,0.775634209076,3.33217888352915
+229390,"Cc1ccsc1C[NH+]1CCC(OCC[NH+]2CCCC2)CC1
+",[C][C][C][=C][S][C][=Ring1][Branch1][C][NH1+1][C][C][C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C],0.29912,0.791377646357,5.06189300008477
+215393,"CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(C)C[C@H]2c2ccccc2)cc1
+",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.5022,0.834817752835,2.55314907712048
+233470,"O=C1[C@H]([NH+]2CC[C@H](CN3CCOCC3)C2)CCN1c1c(F)cccc1F
+",[O][=C][C@H1][Branch2][Ring1][Ring1][NH1+1][C][C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][C][N][Ring1][P][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],0.3071,0.852733793251,4.45687624668699
+235531,"Cc1nc(CNc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)oc1C
+",[C][C][N][=C][Branch2][Ring1][P][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][=N][O][C][=Ring2][Ring1][#Branch1][C],3.67504,0.895766460734,2.67117765758132
+21164,"Cc1ccc(N)c(SCc2cccc(Cl)c2)c1
+",[C][C][=C][C][=C][Branch1][C][N][C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][S],4.52292,0.622220590997,1.93029831260979
+157320,"CCn1cc(-c2cc(C(=O)N[C@@H](C)C[NH+]3CCCC3)c3ccccc3n2)cn1
+",[C][C][N][C][=C][Branch2][Ring2][Ring2][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch2],1.9152,0.692897235767,3.77949523096664
+12135,"Cc1ccc(-c2c(C)nn(CC(=O)Nc3ccnn3C3CCCCC3)c2C)o1
+",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring2][Ring1][Branch1][C][O][Ring2][Ring1][O],4.40876,0.679709912773,2.63167235235497
+90878,"CN(C)C(=O)Sc1ccccc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],4.0204,0.357541686951,2.38038141254058
+11352,"CC(C)c1ccc(NC(=O)[C@@H](C)[S@@](=O)C/C=C/c2ccccc2)cc1
+",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S@@][=Branch1][C][=O][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],4.5991,0.753999771592,3.06033890754672
+109125,"CC(=O)N1CCCc2cc(S(=O)(=O)N(C)c3ccc(C)cc3)ccc21
+",[C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1],3.11922,0.835948287102,2.14685391176193
+89342,"N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)C[C@H]1c1cccc2ccccc12
+",[N][#C][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Ring2][Ring1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.55038,0.614615395761,2.73764500816683
+2862,"CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3nc(-c4ccc(C)cc4)nn32)cc1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C@@H1][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][Ring1][N][Ring1][S][C][=C][Ring2][Ring1][#Branch2],2.97812,0.646282561668,3.00959988737492
+3288,"CN(CCOc1cccc(Cl)c1)C(=O)c1ccc2ncsc2c1
+",[C][N][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2],4.1007,0.671905843856,2.17685166108572
+162681,"Clc1cc(N2CCC[C@@H](Oc3ccccc3)C2)ncn1
+",[Cl][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][C][=N][Ring2][Ring1][Ring1],3.1778,0.801900252562,2.59648822745812
+150158,"O=C(NCCCO)c1nc2ccccc2c(=O)[nH]1
+",[O][=C][Branch1][=Branch1][N][C][C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],0.0353,0.683063121442,2.17202990562992
+17356,"C[C@H]1C[C@@H](NCc2cn(C)nc2C(C)(C)C)C[NH+]1Cc1ccccc1
+",[C][C@H1][C][C@@H1][Branch2][Ring1][Branch1][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][NH1+1][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.0531,0.876844199365,4.42467188350987
+17171,"O=C(N1CCC(C(=O)[O-])(n2cc[nH+]c2)CC1)C1(c2ccccc2)CC1
+",[O][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][Branch1][Branch2][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Ring1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2],0.1016,0.813706625792,3.766846252428
+51445,"OC[C@H]1CCCCN1c1ccc2nccnc2n1
+",[O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],1.376,0.873516752235,2.88975042724509
+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
+125086,"O=C(COc1ccc(-c2ccccc2)cc1)NCCc1c[nH]c2ccccc12
+",[O][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],4.5726,0.47847551677,1.83180884216035
+162754,"CC(C)[C@@H](C)NC(=O)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
+",[C][C][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][N][=C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N],0.6702,0.819012691045,2.92713563822299
+113034,"O=C(c1cc[nH]n1)N1CCC2(CC1)c1ccccc1[C@@H]([NH+]1CCCCC1)[C@@H]2O
+",[O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C@@H1][Ring1][P][O],1.0681,0.738381110821,5.00584229660099
+1760,"COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCO)CC(=O)N32)c(OC)c1
+",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@H1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][N][Ring1][O][Ring2][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C],1.8623,0.642182036993,3.29523766397735
+225770,"COCCN(Cc1cnc2ccc(Br)cn12)[C@H](C)C(N)=O
+",[C][O][C][C][N][Branch2][Ring1][C][C][C][=C][N][=C][C][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][C][Branch1][C][N][=O],1.419,0.823854829681,3.25991937039662
+61537,"CC[C@H]1CCC(=O)[C@@H](CCc2ccc(OC)cc2)C1
+",[C][C][C@H1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][P],4.0232,0.770230997123,2.81557068082867
+218612,"CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)[n+]2c(sc(-c3ccccc3)c2[O-])N1C
+",[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N+1][=C][Branch1][P][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][O-1][N][Ring2][Ring1][S][C],4.8672,0.413589184617,3.34012016651446
+28545,"CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3C)C2)c1
+",[C][C][N][C][=N][C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][P][=C][Ring2][Ring1][=Branch2],2.90422,0.813970069797,2.89263703275738
+94087,"CC(C)(C)NC(=O)CNCc1ccc(OC(F)F)c(Br)c1
+",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][Br][=C][Ring1][O],3.0548,0.805499686687,2.275183455597
+25311,"CC(C)[NH+](CC(N)=O)Cc1ccc(Br)cc1F
+",[C][C][Branch1][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F],0.8668,0.845854774864,4.00991426814453
+160003,"CN(C)C(=O)N1CCN(C(=O)c2ccc(N3CCC(O)CC3)cc2)CC1
+",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][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][C][C][Ring2][Ring1][Branch1],1.0871,0.868665249013,2.13512811960065
+97557,"COc1ccc(C(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)cn1
+",[C][O][C][=C][C][=C][Branch2][Ring1][N][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][=N][Ring2][Ring1][Branch1],2.35272,0.941193142634,1.94628043231449
+161426,"CCCCO[C@H](C)C(=O)N(C)[C@@H]1CCN(c2ccccc2Cl)C1=O
+",[C][C][C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O],3.1089,0.699296339903,3.16166782800745
+143691,"Cc1sc(=O)n(CCC(=O)/N=c2\[nH]c3ccccc3n2C(C)(C)C)c1C
+",[C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][/N][=C][\NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring2][Ring1][Branch2][C],3.08204,0.757957732534,3.20104877440407
+48691,"O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCC1
+",[O][=C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N][C][C][C][C][Ring1][Branch1],4.0059,0.780074770825,2.28633801337219
+242787,"CCSc1nc(CC(=O)N2C[C@@H]([NH3+])C[C@H]2C(=O)NC)cs1
+",[C][C][S][C][=N][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][NH3+1][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][S][Ring2][Ring1][C],-0.245,0.754076905534,3.99472981396974
+223245,"Cc1cccc(C)c1NC(=O)CNC(=O)NCc1cc(C#N)ccc1F
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F],2.75212,0.766361860395,2.14248910484828
+130326,"O=C(CCCNC(=O)c1cccs1)NC1CCC([NH+]2CCCCC2)CC1
+",[O][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N],1.7543,0.637982964436,3.41978131132601
+201365,"CCNC(=O)[C@@H]1C[NH+](Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2
+",[C][C][N][C][=Branch1][C][=O][C@@H1][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Ring1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N],0.9524,0.752802328974,4.70417145827544
+78238,"Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)N[C@H](C)c1ccncc1
+",[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@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],3.02924,0.904366576958,3.30334671737857
+248127,"COc1cc(Br)c2c(c1)NC(=O)CO2
+",[C][O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],1.7886,0.840812299735,2.4919314732661
+102952,"O=C(Cn1nc(C(F)(F)F)c2c1CCC2)N1CCN(Cc2cccs2)CC1
+",[O][=C][Branch2][Ring1][Branch2][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N],2.7965,0.790501007241,2.55523205574412
+223494,"CCCCc1nn2c(=O)cc(N3CCN(c4c(Cl)cccc4[N+](=O)[O-])CC3)[nH+]c2s1
+",[C][C][C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][S][NH1+1][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2],2.8009,0.420939431049,3.42731855762507
+172344,"Cc1ccc(C(=O)N2C[C@@H](C(=O)[O-])C[C@H](C(=O)N3CCOCC3)C2)cc1F
+",[C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2][F],-0.17888,0.752735233495,3.30702369914217
+163302,"CC[C@@H](C)C[NH+](C)Cc1cc(C(N)=O)cs1
+",[C][C][C@@H1][Branch1][C][C][C][NH1+1][Branch1][C][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2],0.9078,0.775373249481,4.58413783340382
+201270,"COC(=O)C(C)(C)CSc1nnc(C[NH3+])n1C1CC1
+",[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][C][=N][N][=C][Branch1][Ring1][C][NH3+1][N][Ring1][#Branch1][C][C][C][Ring1][Ring1],0.6462,0.623550686505,3.32283265393176
+216731,"C[C@H](CCl)CS(=O)(=O)N[C@H]1CC[NH+]2CCCC[C@H]12
+",[C][C@H1][Branch1][Ring1][C][Cl][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch2][Ring1][=Branch1],-0.0096,0.721486247712,5.46996004738025
+19796,"C[C@H](c1cccnc1)N(C(=O)NCc1ccc(Cn2cncn2)cc1)C1CC1
+",[C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][C][C][Ring1][Ring1],3.1566,0.67765806778,2.92649523096664
+220298,"CCC[NH+](C)[C@@H]1CCCCC[C@@H]1C#N
+",[C][C][C][NH1+1][Branch1][C][C][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][#N],1.38358,0.684361391136,4.92518495238293
+41828,"COc1ccc2ccccc2c1/C=N\NC(=O)COc1ccc(C)cc1
+",[C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][/C][=N][\N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.68592,0.530950363295,1.9397470279252
+135081,"C[C@H](OC(=O)c1ccccc1CN1C(=O)CNC1=O)C(=O)NC1CCCCCC1
+",[C][C@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1],2.1227,0.433241684126,2.7708769980691
+8086,"COc1ccc(CCNC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC
+",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][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][Ring2][Ring1][O][O][C],2.8119,0.592812290926,2.0969988084975
+81652,"CC[C@@H](NC(=O)c1n[nH]c(C(C)C)n1)c1ccc(Br)cc1
+",[C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.5717,0.844059129334,2.9697923146937
+27837,"Cc1cccc(NC(=O)CSCC(=O)N2CCOC[C@H]2C2CC2)c1
+",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],2.30412,0.858364370964,2.77916777536186
+75681,"CC(=O)c1cccc(NC(=O)c2ccc(-c3cncnc3)nc2)c1
+",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][=C][Ring2][Ring1][Branch1],2.9935,0.739844706192,2.06341675047831
+94467,"CCOc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1
+",[C][C][O][C][=C][C][=C][Branch2][Ring2][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch2],2.50784,0.699249257391,2.3239465979171
+172120,"Cc1cc(NC(=O)C(=O)N[C@H](C)[C@@H]2CCCO2)ccc1OC(C)C
+",[C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][C],2.40442,0.81105081541,3.00758740842703
+210321,"Cc1cc(=O)c(C(=O)N[C@H]2C[C@H](C)[NH+](C3CC3)C2)nn1-c1cccc(C(F)(F)F)c1
+",[C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],1.49762,0.794028314402,4.3117165723255
+70252,"C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
+",[C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][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],3.2076,0.80416404241,2.85291063620511
+137040,"Cc1cc2nc(S/C(=C\c3ccc(O)cc3)C(=O)[O-])[nH]c2cc1C
+",[C][C][=C][C][N][=C][Branch2][Ring1][=Branch1][S][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][NH1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C],2.76844,0.560250271025,2.92926793602217
+113780,"COc1ccc(Br)cc1NC(=O)C(=O)N[C@H]1C[C@@H]1C
+",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Ring1][Ring1][C],1.9208,0.838697888326,2.78323131431283
+147326,"Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1F
+",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F],2.71924,0.639329221992,1.98351300088252
+70196,"COC(=O)Cn1c(C)c(CN2C[C@H]3CCC[NH+]3C[C@H]2C)c2ccccc21
+",[C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][S][C][N][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C@H1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],1.37412,0.850447614918,4.45922877059552
+74778,"O=C(c1csc(Cc2ccc(Cl)cc2)n1)N1CCCCC1
+",[O][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1],4.0134,0.825187132087,1.97538208197063