result 241111

.gitattributes

@@ -36,3 +36,6 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.keras filter=lfs diff=lfs merge=lfs -text
 *.db filter=lfs diff=lfs merge=lfs -text
 *.csv filter=lfs diff=lfs merge=lfs -text
+*.xlsx filter=lfs diff=lfs merge=lfs -text
+*.png filter=lfs diff=lfs merge=lfs -text
+*.exe filter=lfs diff=lfs merge=lfs -text

data/Lovric2020_logS0.csv

@@ -1,830 +1,3 @@
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-[O-][N+](=O)C(Cl)(Cl)Cl,-2
-[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,-2.22
-[O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+]([O-])=O,-2.63
-[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,-2.89
-[O-][N+](=O)c1ccc(Cl)cc1,-2.92
-[O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1,-3.26
-[O-][N+](=O)c1cccc(Cl)c1,-2.77
-[O-][N+](=O)c1cccc(c1)[N+]([O-])=O,-2.316666667
-[O-][N+](=O)c1ccccc1,-1.8
-[O-][N+](=O)c1ccccc1Cl,-2.55
-[O-][N+](=O)c1nccn1CC(=O)NCc1ccccc1,-2.81
-c1[nH]nc2ccccc12,-2.16
-c1cc2ccccc2[nH]1,-1.416666667
-c1ccc(nc1)-c1ccccn1,-1.42
-c1ccc2n[nH]nc2c1,-0.78
-c1ccc2ncccc2c1,-1.3
-c1cn(cn1)[C@H](c1ccccc1)c1ccc(cc1)-c1ccccc1,-6.27
-c1cnc2c(c1)ccc1cccnc21,-1.618
-c1cnc2ncncc2n1,0.0205
-c1nc(cs1)-c1nc2ccccc2[nH]1,-3.484
-c1nc2ccccc2o1,-1.16
-c1nc2ccccc2s1,-1.5
+version https://git-lfs.github.com/spec/v1
+oid sha256:e8495f5ef9a708b61c3be323dfb361a45d4457fb421ef7e392fe2aad9dfc726b
+size 30640

data/delaney-processed.csv

@@ -1,1129 +1,3 @@
-Compound ID,ESOL predicted log solubility in mols per litre,Minimum Degree,Molecular Weight,Number of H-Bond Donors,Number of Rings,Number of Rotatable Bonds,Polar Surface Area,measured log solubility in mols per litre,smiles
-Amigdalin,-0.9740000000000001,1,457.4320000000001,7,3,7,202.31999999999996,-0.77,OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O 
-Fenfuram,-2.885,1,201.22500000000002,1,2,2,42.24,-3.3,Cc1occc1C(=O)Nc2ccccc2
-citral,-2.5789999999999997,1,152.237,0,0,4,17.07,-2.06,CC(C)=CCCC(C)=CC(=O)
-Picene,-6.617999999999999,2,278.354,0,5,0,0.0,-7.87,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43
-Thiophene,-2.2319999999999998,2,84.14299999999999,0,1,0,0.0,-1.33,c1ccsc1
-benzothiazole,-2.733,2,135.191,0,2,0,12.89,-1.5,c2ccc1scnc1c2 
-"2,2,4,6,6'-PCB",-6.545,1,326.437,0,2,1,0.0,-7.32,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl
-Estradiol,-4.138,1,272.388,2,4,0,40.46,-5.03,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O
-Dieldrin,-4.533,1,380.913,0,5,0,12.53,-6.29,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl
-Rotenone,-5.246,1,394.42300000000023,0,5,3,63.22,-4.42,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C 
-2-pyrrolidone,0.243,1,85.10600000000001,1,1,0,29.1,1.07,O=C1CCCN1
-2-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-4.14,Clc1ccc2ccccc2c1
-1-Pentene ,-2.01,1,70.135,0,0,2,0.0,-2.68,CCCC=C
-Primidone,-1.8969999999999998,1,218.256,2,2,2,58.2,-2.64,CCC1(C(=O)NCNC1=O)c2ccccc2
-Tetradecane,-5.45,1,198.39399999999995,0,0,11,0.0,-7.96,CCCCCCCCCCCCCC
-2-Chloropropane,-1.585,1,78.542,0,0,0,0.0,-1.41,CC(C)Cl
-2-Methylbutanol,-1.0270000000000001,1,88.14999999999999,1,0,2,20.23,-0.47,CCC(C)CO
-Benzonitrile,-2.03,1,103.12399999999997,0,1,0,23.79,-1.0,N#Cc1ccccc1
-Diazinon,-3.989,1,304.35200000000003,0,1,7,53.47,-3.64,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C
-2-Undecanol,-3.096,1,172.312,1,0,8,20.23,-2.94,CCCCCCCCCC(C)O
-"2,2',3,4,6-PCB",-6.627000000000001,1,326.437,0,2,1,0.0,-7.43,Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl 
-Lenacil,-3.355,1,234.29899999999995,1,3,1,54.86,-4.593999999999999,O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3
-Phorate,-3.747,1,260.38599999999997,0,0,8,18.46,-4.11,CCOP(=S)(OCC)SCSCC
-Phenacetin,-2.342,1,179.219,1,1,3,38.33,-2.35,CCOc1ccc(NC(=O)C)cc1
-Dinitramine,-4.479,1,322.243,1,1,5,115.54000000000002,-5.47,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O
-1-Heptanol,-1.751,1,116.204,1,0,5,20.23,-1.81,CCCCCCCO
-Theophylline,-1.452,1,180.16699999999997,1,2,0,72.68,-1.39,Cn1c(=O)n(C)c2nc[nH]c2c1=O
-Butethal,-1.974,1,212.249,2,1,4,75.27000000000001,-1.661,CCCCC1(CC)C(=O)NC(=O)NC1=O
-"P,P'-DDE",-6.553,1,318.0300000000001,0,2,2,0.0,-6.9,ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
-Methyl octanoate,-2.608,1,158.24099999999999,0,0,6,26.3,-3.17,CCCCCCCC(=O)OC
-"1,4-Diethylbenzene ",-3.633,1,134.22199999999998,0,1,2,0.0,-3.75,CCc1ccc(CC)cc1
-Terbufos,-4.367,1,288.44,0,0,7,18.46,-4.755,CCOP(=S)(OCC)SCSC(C)(C)C
-Phenmedipham,-4.229,1,300.314,2,2,3,76.66,-4.805,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
-"1,1-Dichloroethylene",-1.939,1,96.94399999999999,0,0,0,0.0,-1.64,ClC(=C)Cl
-1-Methylfluorene,-4.478,1,180.25000000000003,0,3,0,0.0,-5.22,Cc1cccc2c1Cc3ccccc32
-Valeraldehyde,-1.103,1,86.13399999999999,0,0,3,17.07,-0.85,CCCCC=O
-Diphenylamine,-3.8569999999999998,2,169.227,1,2,2,12.03,-3.5039999999999996,N(c1ccccc1)c2ccccc2
-Fenothiocarb,-3.2969999999999997,1,253.367,0,1,6,29.540000000000003,-3.927,CN(C)C(=O)SCCCCOc1ccccc1
-Piperophos,-4.637,1,353.4900000000001,0,1,9,38.77,-4.15,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C
-1-Iodoheptane,-3.904,1,226.101,0,0,5,0.0,-4.81,CCCCCCCI
-3-Chlorobiphenyl,-4.685,1,188.657,0,2,1,0.0,-4.88,c1c(Cl)cccc1c2ccccc2
-4-Pentene-1-ol,-0.7909999999999999,1,86.134,1,0,3,20.23,-0.15,OCCCC=C
-Cyclobutyl-5-spirobarbituric acid,-0.527,1,168.15200000000002,2,2,0,75.27,-1.655,O=C2NC(=O)C1(CCC1)C(=O)N2
-menthol,-2.782,1,156.269,1,1,1,20.23,-2.53,CC(C)C1CCC(C)CC1O 
-Isopropyl formate,-0.684,1,88.106,0,0,2,26.3,-0.63,CC(C)OC=O
-2-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.55,CCCCCC(C)O
-p-Bromoacetanilide,-3.012,1,214.06199999999998,1,1,1,29.1,-3.083,CC(=O)Nc1ccc(Br)cc1
-brompyrazone,-3.005,1,266.098,1,2,1,60.910000000000004,-3.127,c1ccccc1n2ncc(N)c(Br)c2(=O)
-nifedipine,-4.248,1,346.33900000000017,1,2,4,107.77,-4.76,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C 
-"2,7-dimethylquinoline",-3.342,1,157.216,0,2,0,12.89,-1.94,c2c(C)cc1nc(C)ccc1c2 
-1-Octyne ,-2.509,1,110.19999999999999,0,0,4,0.0,-3.66,CCCCCCC#C
-cyclobarbital,-2.421,1,236.27099999999993,2,2,2,75.27000000000001,-2.17,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 
-Chrysene,-5.568,2,228.29399999999998,0,4,0,0.0,-8.057,c1ccc2c(c1)ccc3c4ccccc4ccc23
-Bromacil,-3.4189999999999996,1,261.11899999999997,1,1,2,54.86,-2.523,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O 
-"2,2',3,3',5,6-PCB",-7.185,1,360.88200000000006,0,2,1,0.0,-8.6,Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl 
-2-Methylphenol,-2.281,1,108.13999999999999,1,1,0,20.23,-0.62,Cc1ccccc1O
-"2,2,5-Trimethylhexane",-3.6310000000000002,1,128.259,0,0,2,0.0,-5.05,CC(C)CCC(C)(C)C
-"1,4-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.14,Cc1ccc(C)c2ccccc12
-6-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.57,Cc1cc2c3ccccc3ccc2c4ccccc14
-2-Pentanone,-0.846,1,86.13399999999999,0,0,2,17.07,-0.19,CCCC(=O)C
-"2,2',3,3',5,5',6,6'-PCB",-8.304,1,429.77200000000016,0,2,1,0.0,-9.15,Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl 
-Methyl butyrate,-1.545,1,116.15999999999998,0,0,3,26.3,-0.82,CCCOC(=O)CC
-Triamcinolone,-2.734,1,394.43900000000014,4,4,2,115.06000000000002,-3.68,CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO
-p-Aminophenol,-1.2309999999999999,1,109.12799999999999,2,1,0,46.25,-0.8,Nc1ccc(O)cc1
-Benznidazole,-2.3209999999999997,1,260.253,1,2,5,90.06,-2.81,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2
-"Atovaquone(0,430mg/ml) - neutral",-6.269,1,366.84400000000016,1,4,2,54.37,-5.931,OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O
-Trietazine,-3.233,1,229.71499999999997,1,1,5,53.940000000000005,-4.06,CCNc1nc(Cl)nc(n1)N(CC)CC
-Pyrazinamide,-0.674,1,123.11499999999998,1,1,1,68.87,-0.667,NC(=O)c1cnccn1
-Carbromal,-2.198,1,237.09699999999998,2,0,3,72.19,-2.68,CCC(Br)(CC)C(=O)NC(N)=O
-"2,2'-PCB",-4.984,1,223.102,0,2,1,0.0,-5.27,Clc1ccccc1c2ccccc2Cl 
-nitrofurantoin,-1.2429999999999999,1,238.15899999999996,1,2,3,118.04999999999998,-3.38,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 
-Nitrofen,-5.361000000000001,1,284.09799999999996,0,2,3,52.37,-5.46,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2
-Camphor,-2.158,1,152.237,0,2,0,17.07,-1.96,CC1(C)C2CCC1(C)C(=O)C2
-5-Allyl-5-phenylbarbital,-2.36,1,244.25,2,2,3,75.27000000000001,-2.369,O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1
-Pentyl propanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-2.25,CCCCC(=O)OCC
-Isopentyl acetate,-1.817,1,130.18699999999998,0,0,3,26.3,-1.92,CC(C)CCOC(=O)C
-3-Hexanoyloxymethylphenyltoin,-4.1530000000000005,1,380.444,1,3,8,75.71,-5.886,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
-"2,3',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.01,Clc1cccc(c1)c2cc(Cl)ccc2Cl 
-1-Bromopropane,-1.949,1,122.993,0,0,1,0.0,-1.73,CCCBr
-Propiconazole,-4.603,1,342.2260000000001,0,3,5,49.17,-3.4930000000000003,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
-Formothion,-2.0869999999999997,1,257.27299999999997,0,0,6,55.84,-1.995,COP(=S)(OC)SCC(=O)N(C)C=O
-4-methylpteridine,-1.24,1,146.15299999999996,0,2,0,51.56,-0.466,Cc1ncnc2nccnc12
-Thiourea,0.32899999999999996,1,76.12400000000001,2,0,0,52.04,0.32,NC(=S)N
-p-Xylene ,-3.035,1,106.16799999999999,0,1,0,0.0,-2.77,Cc1ccc(C)cc1
-"1,2-Diethylbenzene",-3.6010000000000004,1,134.22199999999998,0,1,2,0.0,-3.28,CCc1ccccc1CC
-Hexachloroethane,-4.215,1,236.74,0,0,0,0.0,-3.67,ClC(Cl)(Cl)C(Cl)(Cl)Cl
-Flucythrinate,-6.877999999999999,1,451.46900000000005,0,3,9,68.55000000000001,-6.876,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3
-1-Nitropropane,-0.816,1,89.09399999999998,0,0,2,43.14,-0.8,CCCN(=O)=O
-Menthone,-2.516,1,154.253,0,1,1,17.07,-2.35,CC(C)C1CCC(C)CC1=O
-RTI 24,-4.423,1,273.723,1,3,1,45.230000000000004,-5.36,CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 
-"2,3-Dichloronitrobenzene",-3.322,1,192.00100000000003,0,1,1,43.14,-3.48,O=N(=O)c1c(Cl)c(Cl)ccc1
-thiamylal,-3.063,1,254.35500000000002,2,1,5,58.2,-3.46,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O 
-Fluoranthene,-4.957,2,202.25599999999997,0,4,0,0.0,-6.0,c1ccc2c(c1)c3cccc4cccc2c34
-Propylisopropylether,-1.354,1,102.17699999999998,0,0,3,9.23,-1.34,CCCOC(C)C
-"1,3-Dimethylnaphthalene",-4.147,1,156.22799999999998,0,2,0,0.0,-4.29,Cc1cc(C)c2ccccc2c1
-diethylstilbestrol,-5.074,1,268.356,2,2,4,40.46,-4.07,CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 
-Chlorothalonil,-3.995,1,265.914,0,1,0,47.58,-5.64,c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1
-"2,3',4',5-PCB",-6.312,1,291.992,0,2,1,0.0,-7.25,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2
-styrene oxide,-1.8259999999999998,2,120.15099999999995,0,2,1,12.53,-1.6,C1OC1c2ccccc2 
-Isopropylbenzene ,-3.265,1,120.19499999999995,0,1,1,0.0,-3.27,CC(C)c1ccccc1
-Deoxycorticosterone,-3.9389999999999996,1,330.4680000000001,1,4,2,54.370000000000005,-3.45,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
-chlorquinox,-4.438,1,267.93,0,2,0,25.78,-5.43,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) 
-L-arabinose,0.601,1,150.13,4,1,0,90.15,0.39,C1OC(O)C(O)C(O)C1O
-Dichloromethane,-1.156,1,84.93299999999999,0,0,0,0.0,-0.63,ClCCl
-1-Ethylnaphthalene ,-4.1,1,156.22799999999998,0,2,1,0.0,-4.17,CCc1cccc2ccccc12
-Methyl formate,-0.048,1,60.05200000000001,0,0,1,26.3,0.58,COC=O
-o-Nitrophenol,-2.318,1,139.10999999999999,1,1,1,63.37,-1.74,Oc1ccccc1N(=O)=O
-thymine,-0.78,1,126.115,2,1,0,65.72,-1.506,Cc1c[nH]c(=O)[nH]c1=O 
-2-Methylpropane,-1.891,1,58.123999999999995,0,0,0,0.0,-2.55,CC(C)C
-Inosine,-0.8340000000000001,1,268.22900000000004,4,3,2,133.75,-1.23,OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23
-Ioxynil,-4.615,1,370.91499999999996,1,1,0,44.019999999999996,-3.61,Oc1c(I)cc(C#N)cc1I
-Niclosamide,-5.032,1,327.1230000000001,2,2,3,92.47,-4.7,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O
-Pentane,-2.261,1,72.151,0,0,2,0.0,-3.18,CCCCC
-Phenol,-1.9909999999999999,1,94.11299999999999,1,1,0,20.23,0.0,c1ccccc1O
-2-aminoanthracene,-3.7889999999999997,1,193.249,1,3,0,26.02,-5.17,Nc3ccc2cc1ccccc1cc2c3 
-theobromine,-1.05,1,180.16699999999997,1,2,0,72.68,-2.523,Cn1cnc2n(C)c(=O)[nH]c(=O)c12 
-Isoquinoline,-2.531,2,129.16199999999998,0,2,0,12.89,-1.45,c1ccc2cnccc2c1
-Anilofos,-5.106,1,367.86,0,1,7,38.77,-4.4319999999999995,COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1
-Hexylbenzene ,-4.22,1,162.276,0,1,5,0.0,-5.21,CCCCCCc1ccccc1
-2-Chlorobiphenyl,-4.5280000000000005,1,188.657,0,2,1,0.0,-4.54,Clc1ccccc1c2ccccc2
-2-Methyl-1-Pentene,-2.3480000000000003,1,84.16199999999999,0,0,2,0.0,-3.03,CCCC(=C)C
-"2,3,4-Trimethylpentane",-3.2760000000000002,1,114.23199999999999,0,0,2,0.0,-4.8,CC(C)C(C)C(C)C
-Pentachlorobenzene,-5.167999999999999,1,250.339,0,1,0,0.0,-5.65,Clc1cc(Cl)c(Cl)c(Cl)c1Cl
-m-Nitrophenol,-2.318,1,139.10999999999999,1,1,1,63.37,-1.01,Oc1cccc(c1)N(=O)=O
-1-Decene,-3.781,1,140.26999999999998,0,0,7,0.0,-5.51,CCCCCCCCC=C
-Glyceryl triacetate,-1.285,1,218.20499999999998,0,0,5,78.9,-0.6,CC(=O)OCC(COC(=O)C)OC(=O)C
-dimethirimol,-3.57,1,209.29299999999998,1,1,4,49.25000000000001,-2.24,CCCCc1c(C)nc(nc1O)N(C)C 
-Cyfluthrin,-6.84,1,434.29400000000015,0,3,6,59.32000000000001,-7.337000000000001,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2
-Pyridine,-1.4809999999999999,2,79.10199999999998,0,1,0,12.89,0.76,c1ccncc1
-1-Bromoheptane,-3.366,1,179.101,0,0,5,0.0,-4.43,CCCCCCCBr
-"3,4-Dimethylpyridine",-2.0669999999999997,1,107.15599999999999,0,1,0,12.89,0.36,Cc1ccncc1C
-Fludrocortisone,-3.1719999999999997,1,380.45600000000013,3,4,2,94.83,-3.43,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO 
-ethiofencarb,-2.855,1,225.313,1,1,4,38.33,-2.09,CCSCc1ccccc1OC(=O)NC 
-Malonic acid diethylester,-1.413,1,160.16899999999998,0,0,4,52.60000000000001,-0.82,CCOC(=O)CC(=O)OCC
-d-Limonene,-3.429,1,136.238,0,1,1,0.0,-4.26,CC1=CCC(CC1)C(C)=C
-Indan,-3.057,2,118.17899999999997,0,2,0,0.0,-3.04,C1Cc2ccccc2C1
-p-t-Butylphenol,-3.1919999999999997,1,150.22099999999998,1,1,0,20.23,-2.41,CC(C)(C)c1ccc(O)cc1
-Cyclopropyl-5-spirobarbituric acid,-0.08800000000000001,1,154.125,2,2,0,75.27,-1.886,O=C2NC(=O)C1(CC1)C(=O)N2 
-m-Chloroiodobenzene,-4.3839999999999995,1,238.45499999999998,0,1,0,0.0,-3.55,Clc1cccc(I)c1
-1-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.35,Brc1cccc2ccccc12
-trans-2-Pentene ,-2.076,1,70.135,0,0,1,0.0,-2.54,CC/C=C/C
-"2,6-Dimethylpyridine",-2.0980000000000003,1,107.156,0,1,0,12.89,0.45,Cc1cccc(C)n1
-Trichloroethylene,-2.312,1,131.389,0,0,0,0.0,-1.96,ClC=C(Cl)Cl
-1-Napthylamine,-2.721,1,143.189,1,2,0,26.02,-1.92,Nc1cccc2ccccc12
-m-Xylene ,-3.035,1,106.16799999999999,0,1,0,0.0,-2.82,Cc1cccc(C)c1
-2-hydroxypteridine,-1.4040000000000001,1,148.125,1,2,0,71.79,-1.9469999999999998,Oc2ncc1nccnc1n2
-Methanol,0.441,1,32.042,1,0,0,20.23,1.57,CO
-Amobarbital,-2.312,1,226.27599999999998,2,1,4,75.27000000000001,-2.468,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
-2-Butanone,-0.491,1,72.107,0,0,1,17.07,0.52,CCC(=O)C
-5-fluorouracil,-0.792,1,130.078,2,1,0,65.72,-1.077,Fc1c[nH]c(=O)[nH]c1=O 
-tubercidin,-0.892,1,266.257,4,3,2,126.65,-1.95,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O 
-"1,3-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,0.81,Oc1cccc(O)c1
-1-Hexanol,-1.3969999999999998,1,102.17699999999999,1,0,4,20.23,-1.24,CCCCCCO
-1-Chloropentane,-2.294,1,106.596,0,0,3,0.0,-2.73,CCCCCCl
-"1,3-Butadiene",-1.376,1,54.09199999999999,0,0,1,0.0,-1.87,C=CC=C
-Propyl acetate,-1.125,1,102.13299999999998,0,0,2,26.3,-0.72,CCCOC(=O)C
-"5,6,7,8-tetrahydro-2-naphthol",-3.0860000000000003,1,148.205,1,2,0,20.23,-1.99,Oc2ccc1CCCCc1c2 
-chloroacetamide,-0.106,1,93.513,1,0,1,43.09,-0.02,NC(=O)CCl 
-Iodofenphos,-6.148,1,413.0,0,1,4,27.69,-6.62,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl
-4-Chlorotoluene,-3.2969999999999997,1,126.586,0,1,0,0.0,-3.08,Cc1ccc(Cl)cc1
-Metribuzin,-2.324,1,214.29399999999998,1,1,1,73.8,-2.253,CSc1nnc(c(=O)n1N)C(C)(C)C
-Tricresyl phosphate,-6.39,1,368.3690000000001,0,3,6,44.760000000000005,-6.01,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1
-Caproaldehyde,-1.4569999999999999,1,100.16099999999999,0,0,4,17.07,-1.3,CCCCCC=O
-Butamben,-3.0389999999999997,1,193.24599999999998,1,1,4,52.32,-3.082,CCCCOC(=O)c1ccc(N)cc1
-RTI 3,-3.049,1,255.277,1,3,0,68.45,-3.043,O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 
-Nerol,-2.603,1,154.253,1,0,4,20.23,-2.46,CC(C)=CCC/C(C)=C\CO
-"2,4'-PCB",-5.142,1,223.102,0,2,1,0.0,-5.28,Clc1ccc(cc1)c2ccccc2Cl 
-3-Octanoyloxymethylphenytoin,-4.84,1,408.498,1,3,10,75.71,-6.523,O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
-Nitroethane,-0.462,1,75.067,0,0,1,43.14,-0.22,CCN(=O)=O
-Ethalfluralin,-5.063,1,333.266,0,1,6,89.51999999999998,-6.124,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
-"1,2,3,4-Tetrachlorobenzene",-4.546,1,215.894,0,1,0,0.0,-4.57,Clc1ccc(Cl)c(Cl)c1Cl
-Meprobamate,-1.376,1,218.25299999999996,2,0,6,104.63999999999999,-1.807,CCCC(C)(COC(N)=O)COC(N)=O 
-pregnenolone,-4.342,1,316.48500000000007,1,4,1,37.3,-4.65,CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C 
-Iodomethane,-1.646,1,141.939,0,0,0,0.0,-1.0,CI
-cycloheximide,-1.5319999999999998,1,281.35200000000003,2,2,3,83.47,-1.13,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 
-3-Heptanoyloxymethylphenytoin,-4.496,1,394.471,1,3,9,75.71,-6.301,O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
-isophorone,-2.015,1,138.20999999999998,0,1,0,17.07,-1.06,CC1=CC(=O)CC(C)(C)C1 
-Butabarbital,-1.9580000000000002,1,212.24899999999997,2,1,3,75.27000000000001,-2.39,O=C1NC(=O)NC(=O)C1(CC)C(C)CC
-5-Nonanone,-2.329,1,142.242,0,0,6,17.07,-2.58,CCCCC(=O)CCCC
-Glutethimide,-2.591,1,217.268,1,2,2,46.17,-2.3369999999999997,CCC1(CCC(=O)NC1=O)c2ccccc2 
-3-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.68,CCC(C)CC
-Etofenprox,-6.896,1,376.49600000000004,0,3,9,27.69,-8.6,CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3
-Methaqualone,-3.8810000000000002,1,250.30100000000002,0,3,1,34.89,-2.925,Cc1ccccc1n3c(C)nc2ccccc2c3=O
-Chloroacetonitrile,-0.44799999999999995,1,75.498,0,0,0,23.79,-0.092,ClCC#N
-Trichloronate,-5.225,1,333.60400000000004,0,1,5,18.46,-5.752000000000001,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
-Ethisterone,-3.858,1,312.45300000000003,1,4,0,37.3,-5.66,CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C 
-Pyridazine,-0.619,2,80.08999999999999,0,1,0,25.78,1.1,c1ccnnc1
-"1,2,3,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-4.63,Clc1cc(Cl)c(Cl)c(Cl)c1
-Diosgenin,-5.681,1,414.63000000000017,1,6,0,38.69,-7.32,C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21
-o-Aminophenol,-1.465,1,109.12799999999999,2,1,0,46.25,-0.72,Nc1ccccc1O
-Ethyl nonanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-3.8,CCCCCCCCC(=O)OCC
-metalaxyl,-2.87,1,279.336,0,1,5,55.84,-1.601,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C 
-Propoxur,-2.4090000000000003,1,209.24499999999998,1,1,3,47.56,-2.05,CNC(=O)Oc1ccccc1OC(C)C
-2-Chlorobutane,-1.94,1,92.569,0,0,1,0.0,-1.96,CCC(C)Cl
-2-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.28,Oc1ccc2ccccc2c1
-Oxadiazon,-5.265,1,345.22600000000017,0,2,3,57.26,-5.696000000000001,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C
-1-Hexyne ,-1.801,1,82.14599999999999,0,0,2,0.0,-2.36,CCCCC#C
-1-Nonyne ,-2.864,1,124.22699999999999,0,0,5,0.0,-4.24,CCCCCCCC#C
-2-Chlorotoluene,-3.2969999999999997,1,126.586,0,1,0,0.0,-3.52,Cc1ccccc1Cl
-Diisopropyl ether ,-1.281,1,102.17699999999999,0,0,2,9.23,-1.1,CC(C)OC(C)C
-Dapsone,-2.464,1,248.307,2,2,2,86.18,-3.094,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2
-Methyl hydrazine,0.5429999999999999,1,46.073,2,0,0,38.05,1.34,CNN
-Propyne,-0.672,1,40.065000000000005,0,0,0,0.0,-0.41,CC#C
-Phoxim,-4.5569999999999995,1,298.304,0,1,7,63.839999999999996,-4.862,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
-Propetamphos,-2.826,1,281.314,1,0,7,56.790000000000006,-3.408,CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
-Acrolein,-0.184,1,56.064,0,0,1,17.07,0.57,C=CC=O
-Hypoxanthine,-0.6559999999999999,1,136.114,2,2,0,74.43,-2.296,O=c1[nH]cnc2nc[nH]c12 
-6-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.16,Oc2ccc1ncccc1c2 
-Fluorobenzene,-2.5140000000000002,1,96.10399999999998,0,1,0,0.0,-1.8,Fc1ccccc1
-1-Chloropropane,-1.585,1,78.542,0,0,1,0.0,-1.47,CCCCl
-Ethyl acetate,-0.77,1,88.106,0,0,1,26.3,-0.04,CCOC(=O)C
-"2,2-Dimethylpentane",-2.938,1,100.20499999999998,0,0,1,0.0,-4.36,CCCC(C)(C)C
-Pentamethylbenzene,-3.9930000000000003,1,148.249,0,1,0,0.0,-4.0,Cc1cc(C)c(C)c(C)c1C
-eucalyptol,-2.5789999999999997,1,154.253,0,3,0,9.23,-1.64,CC12CCC(CC1)C(C)(C)O2 
-dibutyl sebacate,-4.726,1,314.46600000000007,0,0,15,52.60000000000001,-3.8960000000000004,CCCCOC(=O)CCCCCCCCC(=O)OCCCC
-"4,4'-PCB",-5.2989999999999995,1,223.102,0,2,1,0.0,-6.56,Clc1ccc(cc1)c2ccc(Cl)cc2 
-"2,3-Dimethylpyridine",-2.0669999999999997,1,107.156,0,1,0,12.89,0.38,Cc1cccnc1C
-Carvone,-2.042,1,150.22099999999998,0,1,1,17.07,-2.06,CC(=C)C1CC=C(C)C(=O)C1
-Carbophenthion,-5.827999999999999,1,342.875,0,1,8,18.46,-5.736000000000001,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
-"Etoposide (148-167,25mg/ml)",-3.292,1,588.5620000000001,3,7,5,160.83,-3.571,COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67
-Perylene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.804,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
-"2,4-Dinitrotoluene",-2.6039999999999996,1,182.135,0,1,2,86.28,-2.82,Cc1ccc(cc1N(=O)=O)N(=O)=O
-2-bromonaphthalene,-4.434,1,207.07000000000002,0,2,0,0.0,-4.4,c1c(Br)ccc2ccccc12 
-Formetanate,-1.8459999999999999,1,221.26,1,1,3,53.93,-2.34,CNC(=O)Oc1cccc(N=CN(C)C)c1
-6-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.139,COc2cnc1ncncc1n2
-nevirapine,-3.397,1,266.30400000000003,1,4,1,58.120000000000005,-3.19,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 
-Isazofos,-3.76,1,313.747,0,1,7,58.4,-3.658,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
-"2-Methyl-1,3-Butadiene ",-1.714,1,68.11900000000001,0,0,1,0.0,-2.03,CC(=C)C=C
-linalool,-2.399,1,154.253,1,0,4,20.23,-1.99,CC(C)=CCCC(O)(C)C=C
-Fenthion,-4.265,1,278.335,0,1,5,27.69,-4.57,COP(=S)(OC)Oc1ccc(SC)c(C)c1
-Cyclohexanol ,-1.261,1,100.161,1,1,0,20.23,-0.44,OC1CCCCC1
-5-Allyl-5-methylbarbital,-1.013,1,182.17899999999997,2,1,2,75.27000000000001,-1.16,O=C1NC(=O)NC(=O)C1(C)CC=C
-Epiandrosterone,-3.8819999999999997,1,290.447,1,4,0,37.3,-4.16,CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O
-mannitol,0.647,1,182.172,6,0,5,121.38000000000001,0.06,OCC(O)C(O)C(O)C(O)CO 
-4-Methylbiphenyl,-4.4239999999999995,1,168.239,0,2,1,0.0,-4.62,Cc1ccc(cc1)c2ccccc2
-Atrazine,-3.069,1,215.68800000000002,2,1,4,62.730000000000004,-3.85,CCNc1nc(Cl)nc(NC(C)C)n1
-Phenylthiourea,-1.7009999999999998,1,152.22199999999998,2,1,1,38.05,-1.77,NC(=S)Nc1ccccc1
-4-Heptanone,-1.62,1,114.18799999999999,0,0,4,17.07,-1.3,CCCC(=O)CCC
-"3,3-Dimethyl-2-butanone",-1.25,1,100.16099999999999,0,0,0,17.07,-0.72,CC(=O)C(C)(C)C
-4-Chlorophenol ,-2.761,1,128.558,1,1,0,20.23,-0.7,Oc1ccc(Cl)cc1
-Cyclohexanone,-0.996,1,98.14500000000001,0,1,0,17.07,-0.6,O=C1CCCCC1
-m-Methylaniline,-1.954,1,107.156,1,1,0,26.02,-0.85,Cc1cccc(N)c1
-Trichloroacetonitrile,-2.019,1,144.388,0,0,0,23.79,-2.168,ClC(Cl)(Cl)C#N
-norflurazon,-4.029,1,303.67100000000005,1,2,2,46.92,-4.046,CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl
-2-Decanone,-2.617,1,156.269,0,0,7,17.07,-3.3,CCCCCCCCC(=O)C
-Ipazine,-3.497,1,243.74200000000002,1,1,5,53.940000000000005,-3.785,CCN(CC)c1nc(Cl)nc(NC(C)C)n1
-Benzocaine,-2.383,1,165.19199999999998,1,1,2,52.32,-2.616,CCOC(=O)c1ccc(N)cc1
-"1,2,4-Trichlorobenzene",-4.083,1,181.449,0,1,0,0.0,-3.59,Clc1ccc(Cl)c(Cl)c1
-Triazolam,-3.948,1,343.2170000000001,0,4,1,43.07,-4.09,Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34
-"1,2-Benzenediol",-1.635,1,110.11199999999998,2,1,0,40.46,0.62,Oc1ccccc1O
-Reverse Transcriptase inhibitor 1,-2.7939999999999996,1,254.29299999999998,0,3,1,49.330000000000005,-2.62,CCN2c1ncccc1N(C)C(=O)c3cccnc23 
-Dimethyl sulfide,-0.758,1,62.137,0,0,0,0.0,-0.45,CSC
-2-Bromotoluene,-3.667,1,171.03699999999998,0,1,0,0.0,-2.23,Cc1ccccc1Br
-O-Ethyl carbamate,-0.218,1,89.09400000000001,1,0,1,52.32,0.85,CCOC(=O)N
-megestrol acetate,-4.417,1,384.5160000000002,0,4,2,60.440000000000005,-5.35,CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O 
-"2,4-Dimethyl-3-pentanol",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-1.22,CC(C)C(O)C(C)C
-Napthalene,-3.468,2,128.17399999999995,0,2,0,0.0,-3.6,c1ccc2ccccc2c1
-N-Ethylaniline,-2.3890000000000002,1,121.18299999999995,1,1,2,12.03,-1.7,CCNc1ccccc1
-Phenytoin,-3.057,1,252.27300000000002,2,3,2,58.2,-4.0969999999999995,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
-"7,12-Dimethylbenz(a)anthracene",-6.297000000000001,1,256.348,0,4,0,0.0,-7.02,Cc1c2ccccc2c(C)c3ccc4ccccc4c13
-Dialifor,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
-Methoxychlor,-5.537999999999999,1,345.6529999999999,0,2,4,18.46,-6.89,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
-TEFLUBENZURON,-5.462000000000001,1,381.1120000000001,2,2,2,58.2,-7.28,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F 
-3-Pentanoyloxymethylphenytoin,-3.81,1,366.41700000000003,1,3,7,75.71,-4.678,O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
-Monuron,-2.6710000000000003,1,198.653,1,1,1,32.34,-2.89,CN(C)C(=O)Nc1ccc(Cl)cc1
-Flutriafol,-3.569,1,301.296,1,3,4,50.94,-3.37,OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F
-triamcinolone diacetate,-3.8760000000000003,1,478.51300000000026,2,4,4,127.20000000000002,-4.13,CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O 
-1-Bromobutane,-2.303,1,137.01999999999998,0,0,2,0.0,-2.37,CCCCBr
-"1,2,4,5-Tetrabromobenzene",-6.001,1,393.69800000000004,0,1,0,0.0,-6.98,Brc1cc(Br)c(Br)cc1Br
-4-Methyl-2-pentanone,-1.1840000000000002,1,100.16099999999999,0,0,2,17.07,-0.74,CC(C)CC(=O)C
-cycloate,-3.35,1,215.36199999999994,0,1,3,20.310000000000002,-3.4,CCSC(=O)N(CC)C1CCCCC1 
-4-Chloroanisole,-3.057,1,142.585,0,1,1,9.23,-2.78,COc1ccc(Cl)cc1
-Deltamethrin,-7.44,1,505.20600000000024,0,3,6,59.32000000000001,-8.402000000000001,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
-Talbutal,-2.06,1,224.26,2,1,4,75.27000000000001,-2.016,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
-Fenitrothion,-3.845,1,277.238,0,1,5,70.83000000000001,-4.04,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1
-1-Iodonapthalene,-4.888999999999999,1,254.07000000000002,0,2,0,0.0,-4.55,Ic1cccc2ccccc12
-Sorbitol,0.647,1,182.172,6,0,5,121.38000000000001,1.09,OCC(O)C(O)C(O)C(O)CO
-Ethanethiol,-0.968,1,62.137,1,0,0,0.0,-0.6,CCS
-"1,1,2-Trichloroethane",-1.9609999999999999,1,133.405,0,0,1,0.0,-1.48,ClCC(Cl)Cl
-Pyrolan,-3.141,1,245.282,0,2,2,47.36000000000001,-2.09,CN(C)C(=O)Oc1cc(C)nn1c2ccccc2
-o-Hydroxybenzamide,-1.942,1,137.13799999999998,2,1,1,63.32000000000001,-1.82,NC(=O)c1ccccc1O
-o-Nitrotoluene,-2.589,1,137.138,0,1,1,43.14,-2.33,Cc1ccccc1N(=O)=O
-"5,5-Diisopropylbarbital",-1.942,1,212.249,2,1,2,75.27000000000001,-2.766,O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C
-2-Ethyltoluene,-3.2960000000000003,1,120.19499999999996,0,1,1,0.0,-3.21,CCc1ccccc1C
-1-Chloroheptane,-3.003,1,134.65,0,0,5,0.0,-4.0,CCCCCCCCl
-Barbital,-1.265,1,184.19499999999996,2,1,2,75.27000000000001,-2.4,O=C1NC(=O)NC(=O)C1(CC)CC
-Bibenzyl ,-4.301,2,182.266,0,2,3,0.0,-4.62,C(Cc1ccccc1)c2ccccc2
-"1,1,2,2-Tetrachloroethane",-2.549,1,167.85,0,0,1,0.0,-1.74,ClC(Cl)C(Cl)Cl
-RTI 23,-4.228,1,283.331,1,3,2,54.46,-5.153,CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 
-2-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.84,Cc1ccc2c(ccc3ccccc32)c1
-dibutylphthalate,-4.378,1,278.348,0,1,8,52.60000000000001,-4.4,CCCCOC(=O)c1ccccc1C(=O)OCCCC 
-tetrachloroguaiacol,-4.2989999999999995,1,261.919,1,1,1,29.46,-4.02,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl 
-Dimecron,-2.426,1,299.6909999999999,0,0,8,65.07000000000001,0.523,CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl
-Equilin,-3.555,1,268.356,1,4,0,37.3,-5.282,CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O
-Chlorimuron-ethyl (ph 7),-3.719,1,414.82700000000017,1,2,8,127.79,-4.5760000000000005,CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2
-p-Nitroanisole,-2.522,1,153.13699999999997,0,1,2,52.37,-2.41,COc1ccc(cc1)N(=O)=O
-1-Chlorohexane,-2.648,1,120.623,0,0,4,0.0,-3.12,CCCCCCCl
-"2,2',3,3',4,4',5,5'-PCB",-8.468,1,429.77200000000016,0,2,1,0.0,-9.16,Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
-Raffinose,0.496,1,504.43800000000005,11,3,8,268.67999999999995,-0.41,OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O
-hexacosane,-9.702,1,366.7180000000002,0,0,23,0.0,-8.334,CCCCCCCCCCCCCCCCCCCCCCCCCC
-RTI 5,-3.471,1,253.30499999999995,0,3,1,36.44,-3.324,CCN2c1ccccc1N(C)C(=O)c3cccnc23 
-"1,1-Dichloroethane",-1.5759999999999998,1,98.96000000000001,0,0,0,0.0,-1.29,CC(Cl)Cl
-Sulfanilamide,-0.9540000000000001,1,172.20899999999997,2,1,1,86.18,-1.34,Nc1ccc(cc1)S(N)(=O)=O
-Isopropalin,-5.306,1,309.36600000000004,0,1,8,89.51999999999998,-6.49,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O
-Lindane,-4.0089999999999995,1,290.832,0,1,0,0.0,-4.64,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
-Isofenphos,-4.538,1,345.4010000000002,1,1,8,56.790000000000006,-4.194,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
-"1,2,3-Trichlorobenzene",-4.008,1,181.44899999999998,0,1,0,0.0,-4.0,Clc1cccc(Cl)c1Cl
-Tetrachloromethane,-2.6069999999999998,1,153.823,0,0,0,0.0,-2.31,ClC(Cl)(Cl)Cl
-"3,4-Dichloronitrobenzene",-3.448,1,192.001,0,1,1,43.14,-3.2,O=N(=O)c1cc(Cl)c(Cl)cc1
-Cyclooctanol,-2.14,1,128.215,1,1,0,20.23,-1.29,OC1CCCCCCC1
-17a-Methyltestosterone,-4.073,1,302.4580000000001,1,4,0,37.3,-3.9989999999999997,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
-Dulcin,-2.167,1,180.20699999999997,2,1,3,64.35,-2.17,CCOc1ccc(NC(N)=O)cc1
-"trans-1,4-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.47,C/C1CCC(\C)CC1
-"1,7-phenantroline",-2.9939999999999998,2,180.20999999999998,0,3,0,25.78,-2.68,c1cnc2c(c1)ccc3ncccc23
-Methyl t-butyl ether ,-0.9840000000000001,1,88.14999999999999,0,0,0,9.23,-0.24,COC(C)(C)C
-Anethole,-3.2539999999999996,1,148.20499999999998,0,1,2,9.23,-3.13,COc1ccc(C=CC)cc1
-1-Hexadecanol,-4.94,1,242.44699999999992,1,0,14,20.23,-7.0,CCCCCCCCCCCCCCCCO
-uracil,-0.441,1,112.088,2,1,0,65.72,-1.4880000000000002,O=c1cc[nH]c(=O)[nH]1 
-adenine,-1.255,1,135.13,2,2,0,80.47999999999999,-2.12,Nc1ncnc2nc[nH]c12 
-"2,2',3,4,5-PCB",-6.709,1,326.437,0,2,1,0.0,-7.21,Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl 
-Ancymidol,-2.181,1,256.30499999999995,1,3,4,55.24,-2.596,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 
-Benzo(b)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.23,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54
-Carbanilide,-3.611,1,212.25199999999998,2,2,2,41.13,-3.15,O=C(Nc1ccccc1)Nc2ccccc2
-phenobarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 
-"2',3,4-PCB",-5.686,1,257.547,0,2,1,0.0,-6.29,Clc1ccc(cc1)c2cccc(Cl)c2Cl 
-Isoproturon,-2.867,1,206.289,1,1,2,32.34,-3.536,CC(C)c1ccc(NC(=O)N(C)C)cc1
-Azintamide,-2.231,1,259.762,0,1,5,46.09,-1.716,CCN(CC)C(=O)CSc1ccc(Cl)nn1
-"2,2-Dimethyl-1-butanol",-1.365,1,102.17699999999998,1,0,2,20.23,-1.04,CCC(C)(C)CO
-Ethyl pentanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.75,CCCOC(=O)CCC
-"2,4,6-Trinitrotoluene",-2.6060000000000003,1,227.13199999999998,0,1,3,129.42000000000002,-3.22,Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
-Bensulide,-4.99,1,397.52400000000006,1,1,10,64.63,-4.2,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
-Cycloheptane,-2.9160000000000004,2,98.18900000000001,0,1,0,0.0,-3.51,C1CCCCCC1
-Propyl formate,-0.757,1,88.10599999999998,0,0,3,26.3,-0.49,CCCOC=O
-2-Isopropyltoluene,-3.585,1,134.22199999999995,0,1,1,0.0,-3.76,CC(C)c1ccccc1C
-m-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.37,Nc1cccc(Cl)c1
-"2,4-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.26,CC(C)CC(C)C
-Dibenzofurane,-4.2010000000000005,2,168.195,0,3,0,13.14,-4.6,o1c2ccccc2c3ccccc13
-ethofumesate,-3.1839999999999997,1,286.34900000000005,0,2,4,61.830000000000005,-3.42,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C
-Fluometuron,-3.065,1,232.20499999999996,1,1,1,32.34,-3.43,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F
-Acridine,-3.846,2,179.22199999999998,0,3,0,12.89,-3.67,c3ccc2nc1ccccc1cc2c3
-Cortisone,-2.8930000000000002,1,360.45000000000016,2,4,2,91.67,-3.11,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
-glucose,0.501,1,180.156,5,1,1,110.38000000000001,0.74,OCC1OC(O)C(O)C(O)C1O
-3-Methylphenol,-2.313,1,108.13999999999999,1,1,0,20.23,-0.68,Cc1cccc(O)c1
-Indapamide,-4.345,1,365.84200000000004,2,3,3,92.5,-3.5860000000000003,CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O 
-Lovastatin,-4.731,1,404.54700000000025,1,3,6,72.83,-6.005,CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 
-"1,4-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.39,O=N(=O)c1ccc(cc1)N(=O)=O
-Reposal,-2.781,1,262.30899999999997,2,3,2,75.27000000000001,-2.696,CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3
-Ethyl decanoate,-3.6710000000000003,1,200.32199999999997,0,0,9,26.3,-4.1,CCCCCCCCCC(=O)OCC
-Fenuron,-1.847,1,164.208,1,1,1,32.34,-1.6,CN(C)C(=O)Nc1ccccc1
-Ethyl propyl ether,-1.072,1,88.14999999999999,0,0,3,9.23,-0.66,CCCOCC
-2-Propanol,-0.261,1,60.096000000000004,1,0,0,20.23,0.43,CC(C)O
-2-Methylnapthalene,-3.802,1,142.201,0,2,0,0.0,-3.77,Cc1ccc2ccccc2c1
-Chlorodibromethane,-2.54,1,208.28,0,0,0,0.0,-1.9,ClC(Br)Br
-Hexestrol,-4.854,1,270.372,2,2,5,40.46,-4.43,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2
-Malathion,-3.391,1,330.3640000000001,0,0,9,71.06,-3.37,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
-Benzylchloride,-2.887,1,126.58599999999996,0,1,1,0.0,-2.39,ClCc1ccccc1
-t-Crotonaldehyde,-0.604,1,70.09100000000001,0,0,1,17.07,0.32,C/C=C/C=O
-Chlorbromuron,-3.938,1,293.548,1,1,2,41.57,-3.924,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
-"9,10-Dimethylanthracene",-5.228,1,206.28799999999998,0,3,0,0.0,-6.57,Cc1c2ccccc2c(C)c3ccccc13
-Methyl hexanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.87,CCCCCC(=O)OC
-Dimefuron,-3.8310000000000004,1,338.79500000000013,1,2,2,80.37,-4.328,CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C
-p-Fluoroacetanilide,-2.181,1,153.156,1,1,1,29.1,-1.78,CC(=O)Nc1ccc(F)cc1
-alachlor,-3.319,1,269.77199999999993,0,1,6,29.54,-3.26,CCc1cccc(CC)c1N(COC)C(=O)CCl 
-Cyclohexene,-2.16,2,82.146,0,1,0,0.0,-2.59,C1CCC=CC1
-Hydrocortisone ,-3.159,1,362.4660000000002,3,4,2,94.83,-3.09,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
-Pyrimidine,-0.884,2,80.08999999999999,0,1,0,25.78,1.1,c1cncnc1
-p-Chloronitrobenzene,-2.9010000000000002,1,157.55599999999998,0,1,1,43.14,-2.92,Clc1ccc(cc1)N(=O)=O
-Methyl propionate,-0.836,1,88.106,0,0,1,26.3,-0.14,CCC(=O)OC
-o-Chloronitrobenzene,-2.775,1,157.55599999999998,0,1,1,43.14,-2.55,Clc1ccccc1N(=O)=O
-Neburon,-4.157,1,275.179,1,1,4,32.34,-4.77,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
-Buthidazole,-2.398,1,256.33099999999996,1,2,1,69.56,-1.8769999999999998,CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C
-Nitrobenzene,-2.2880000000000003,1,123.11099999999996,0,1,1,43.14,-1.8,O=N(=O)c1ccccc1
-Iodobenzene,-3.8,1,204.01000000000002,0,1,0,0.0,-3.01,Ic1ccccc1
-Metolazone,-3.7769999999999997,1,365.8420000000001,2,3,2,92.5,-3.78,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O 
-Methocarbamol,-1.4280000000000002,1,241.24299999999994,2,1,6,91.00999999999999,-0.985,COc1ccccc1OCC(O)COC(N)=O
-butachlor,-4.3469999999999995,1,311.85300000000007,0,1,9,29.54,-4.19,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC 
-"2,3-Dichlorophenol",-3.1439999999999997,1,163.003,1,1,0,20.23,-1.3,Oc1cccc(Cl)c1Cl
-Propyl butyrate,-1.1909999999999998,1,102.13299999999998,0,0,2,26.3,-1.92,CCCC(=O)OC
-Propanil,-3.6439999999999997,1,218.08299999999997,1,1,2,29.1,-3.0,CCC(=O)Nc1ccc(Cl)c(Cl)c1
-Triamterene,-3.051,1,253.26900000000003,3,3,1,129.62,-2.404,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3
-Ethyl hexanoate,-2.254,1,144.21399999999997,0,0,5,26.3,-2.35,CCCCCC(=O)OCC
-chloralose,-1.8869999999999998,1,309.529,3,2,2,88.38000000000001,-1.84,OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl 
-Amitraz,-5.5329999999999995,1,293.41400000000004,0,2,4,27.96,-5.47,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C
-Prometon,-3.448,1,225.296,2,1,5,71.96000000000001,-2.478,COc1nc(NC(C)C)nc(NC(C)C)n1
-1-Octene ,-3.073,1,112.216,0,0,5,0.0,-4.44,CCCCCCC=C
-p-Methylaniline ,-1.954,1,107.156,1,1,0,26.02,-1.21,Cc1ccc(N)cc1
-aminothiazole,-1.226,1,100.14599999999999,1,1,0,38.91,-0.36,Nc1nccs1 
-Metolcarb,-1.9469999999999998,1,151.165,1,1,1,38.33,-1.8030000000000002,c1ccccc1(OC(=O)NC)
-3-Hexanol,-1.324,1,102.17699999999999,1,0,3,20.23,-0.8,CCCC(O)CC
-9-anthrol,-4.148,1,194.23299999999998,1,3,0,20.23,-4.73,c3ccc2c(O)c1ccccc1cc2c3 
-2-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-6.96,Cc1ccc2cc3ccccc3cc2c1
-"1,2,3-Trimethylbenzene ",-3.312,1,120.195,0,1,0,0.0,-3.2,Cc1cccc(C)c1C
-Aminocarb,-2.677,1,208.26099999999997,1,1,2,41.57,-2.36,CNC(=O)Oc1ccc(N(C)C)c(C)c1
-2-Nonanol,-2.387,1,144.258,1,0,6,20.23,-2.74,CCCCCCCC(C)O
-Methyldymron,-3.863,1,268.36,1,2,3,32.34,-3.35,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2
-3-Hexanone,-1.266,1,100.16099999999999,0,0,3,17.07,-0.83,CCCC(=O)CC
-bromoxynil,-3.793,1,276.91499999999996,1,1,0,44.019999999999996,-3.33,Oc1c(Br)cc(C#N)cc1Br 
-"3,4-PCB",-5.223,1,223.102,0,2,1,0.0,-6.39,Clc1ccc(cc1Cl)c2ccccc2 
-Mefenacet,-4.504,1,298.367,0,3,4,42.43000000000001,-4.873,CN(C(=O)COc1nc2ccccc2s1)c3ccccc3
-5-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.54,Oc1cccc2ncccc12 
-Carboxin,-2.927,1,235.30800000000002,1,2,2,38.33,-3.14,CC1=C(SCCO1)C(=O)Nc2ccccc2
-Ethoxyzolamide,-3.085,1,258.324,1,2,3,82.28,-3.81,CCOc2ccc1nc(sc1c2)S(N)(=O)=O 
-Pentachlorophenol,-4.835,1,266.33799999999997,1,1,0,20.23,-4.28,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
-Bromochloromethane,-1.5190000000000001,1,129.384,0,0,0,0.0,-0.89,ClCBr
-metharbital,-1.6580000000000001,1,198.22199999999998,1,1,2,66.48,-2.23,CCC1(CC)C(=O)NC(=O)N(C)C1=O 
-deoxycorticosterone acetate,-4.4719999999999995,1,372.5050000000002,0,4,3,60.440000000000005,-4.63,CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C 
-benzylurea,-1.5090000000000001,1,150.18099999999998,2,1,2,55.120000000000005,-0.95,NC(=O)NCc1ccccc1 
-Chlortoluron,-3.048,1,212.67999999999998,1,1,1,32.34,-3.483,CN(C)C(=O)Nc1ccc(C)c(Cl)c1
-Linuron,-3.5810000000000004,1,249.09699999999998,1,1,2,41.57,-3.592,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
-Cycloheptanol,-1.7,1,114.188,1,1,0,20.23,-0.88,OC1CCCCCC1
-Thiamphenicol,-1.936,1,356.2270000000001,3,1,6,103.70000000000002,-2.154,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl 
-thiopental,-2.96,1,242.34400000000002,2,1,4,58.2,-3.36,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O 
-acetazolamide,-0.7929999999999999,1,222.251,2,1,2,115.03999999999999,-2.36,CC(=O)Nc1nnc(s1)S(N)(=O)=O 
-p-Nitrophenol,-2.318,1,139.10999999999999,1,1,1,63.37,-0.74,Oc1ccc(cc1)N(=O)=O
-Aldrin,-5.511,1,364.914,0,4,0,0.0,-6.307,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl
-Tetrahydrofurane ,-0.62,2,72.107,0,1,0,9.23,0.49,C1CCOC1
-o-Nitroaniline,-2.2769999999999997,1,138.126,1,1,1,69.16,-1.96,Nc1ccccc1N(=O)=O
-"2,2',3,3'-PCB",-6.079,1,291.99199999999996,0,2,1,0.0,-7.28,Clc1cccc(c1Cl)c2cccc(Cl)c2Cl
-phenylbutazone,-4.0760000000000005,1,308.38100000000003,0,3,5,40.620000000000005,-3.81,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 
-"2,6-Dinitrotoluene",-2.553,1,182.135,0,1,2,86.28,-3.0,Cc1c(cccc1N(=O)=O)N(=O)=O
-Progesterone,-4.17,1,314.46900000000005,0,4,1,34.14,-4.42,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
-Chlorazine,-3.6630000000000003,1,257.76899999999995,0,1,6,45.150000000000006,-4.4110000000000005,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC
-captafol,-4.365,1,349.06600000000014,0,2,3,37.38,-5.4,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O 
-"1,2,4-tribromobenzene",-5.144,1,314.802,0,1,0,0.0,-4.5,c1(Br)c(Br)cc(Br)cc1
-Oxazepam,-3.517,1,286.718,2,3,1,61.690000000000005,-3.952,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O 
-Secobarbital,-2.415,1,238.28699999999995,2,1,5,75.27000000000001,-2.356,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C
-Carvacrol,-3.2239999999999998,1,150.22099999999998,1,1,1,20.23,-2.08,c1(O)c(C)ccc(C(C)C)c1
-rhodanine,-0.396,1,133.197,1,1,0,29.1,-1.77,C1SC(=S)NC1(=O)
-Morin,-2.7310000000000003,1,302.23800000000006,5,3,1,131.35999999999999,-3.083,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O 
-Kepone,-5.112,1,490.6390000000001,0,6,0,17.07,-5.2589999999999995,ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl
-Disulfiram,-3.862,1,296.5520000000001,0,0,4,6.48,-4.86,CCN(CC)C(=S)SSC(=S)N(CC)CC
-Cyclohexane,-2.477,2,84.162,0,1,0,0.0,-3.1,C1CCCCC1
-Dienochlor,-7.848,1,474.64,0,2,1,0.0,-7.278,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl
-chlordimeform,-3.1639999999999997,1,196.68099999999998,0,1,2,15.6,-2.86,CN(C)C=Nc1ccc(Cl)cc1C
-Equilenin,-3.927,1,266.34,1,4,0,37.3,-5.24,CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O
-1-Octanol,-2.105,1,130.23100000000002,1,0,6,20.23,-2.39,CCCCCCCCO
-Diethyl sulfide,-1.598,1,90.191,0,0,2,0.0,-1.34,CCSCC
-"1,2-Dichloroethane",-1.374,1,98.96000000000001,0,0,1,0.0,-1.06,ClCCCl
-2-Chloro-2-methylbutane,-2.278,1,106.59599999999999,0,0,1,0.0,-2.51,CCC(C)(C)Cl
-1-Chloro-2-bromoethane,-1.7380000000000002,1,143.411,0,0,1,0.0,-1.32,ClCCBr
-p-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.37,Nc1ccc(cc1)N(=O)=O
-Lactose,1.071,1,342.297,8,2,4,189.52999999999997,-0.244,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O
-RTI 2,-3.125,1,268.32,0,3,2,49.330000000000005,-2.86,CCN2c1ncccc1N(CC)C(=O)c3cccnc23 
-Chlorobenzene,-2.975,1,112.55899999999997,0,1,0,0.0,-2.38,Clc1ccccc1
-1-Nonene ,-3.427,1,126.243,0,0,6,0.0,-5.05,CCCCCCCC=C
-p-Bromoiodobenzene,-4.754,1,282.90599999999995,0,1,0,0.0,-4.56,Brc1ccc(I)cc1
-3-Methyl-3-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.36,CCC(C)(O)CC
-Pentylbenzene,-3.8989999999999996,1,148.249,0,1,4,0.0,-4.64,CCCCCc1ccccc1
-allantoin,0.652,1,158.117,4,1,1,113.32,-1.6,NC(=O)NC1NC(=O)NC1=O 
-Glafenine,-5.052,1,372.80800000000016,3,3,6,91.67999999999999,-4.571000000000001,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23
-DDD,-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
-testosterone acetate,-4.449,1,330.4680000000001,0,4,1,43.370000000000005,-5.184,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C 
-1-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-3.93,Clc1cccc2ccccc12
-RTI 19,-4.007,1,252.31699999999995,0,3,1,23.55,-4.749,CCN2c1ccccc1N(C)C(=O)c3ccccc23 
-2-Hexanol,-1.324,1,102.17699999999998,1,0,3,20.23,-0.89,CCCCC(C)O
-Propylcyclopentane,-3.16,1,112.21600000000001,0,1,2,0.0,-4.74,CCCC1CCCC1
-Etomidate,-3.359,1,244.294,0,2,4,44.12,-4.735,CCOC(=O)c1cncn1C(C)c2ccccc2
-"3,4-Dichlorophenol",-3.352,1,163.00300000000001,1,1,0,20.23,-1.25,Oc1ccc(Cl)c(Cl)c1
-Cypermethrin,-6.775,1,416.30400000000014,0,3,6,59.32000000000001,-8.017000000000001,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
-Benzoxazole,-2.214,2,119.12299999999998,0,2,0,26.03,-1.16,c2ccc1ocnc1c2
-1-Pentanol,-1.042,1,88.14999999999999,1,0,3,20.23,-0.6,CCCCCO
-"N,N-Diethylaniline",-3.16,1,149.237,0,1,3,3.24,-3.03,CCN(CC)c1ccccc1
-"1,3-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-2.0,Fc1cccc(F)c1
-3-chloropropionitrile,-0.522,1,89.525,0,0,1,23.79,-0.29,ClCCC#N 
-t-Pentylbenzene,-3.867,1,148.249,0,1,1,0.0,-4.15,CC(C)(C)Cc1ccccc1
-5-Ethyl-5-phenylbarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1
-o-Chloroiodobenzene,-4.3839999999999995,1,238.45499999999998,0,1,0,0.0,-3.54,Clc1ccccc1I
-Benzotriazole,-2.21,2,119.127,1,2,0,41.57,-0.78,c2ccc1[nH]nnc1c2
-Carbofuran,-3.05,1,221.25599999999994,1,2,1,47.56,-2.8,CNC(=O)Oc1cccc2CC(C)(C)Oc12
-"2,6-Dimethylphenol",-2.589,1,122.16699999999999,1,1,0,20.23,-1.29,Cc1cccc(C)c1O
-3-Methyl-2-butanol,-0.9540000000000001,1,88.14999999999999,1,0,1,20.23,-0.18,CC(C)C(C)O
-benzhydrol,-3.033,1,184.238,1,2,2,20.23,-2.55,c1ccccc1C(O)c2ccccc2
-Methyl decanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-4.69,CCCCCCCCCC(=O)OC
-Dicapthon,-4.188,1,297.656,0,1,5,70.83000000000001,-4.31,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O
-1-Bromo-2-methylpropane,-2.2880000000000003,1,137.01999999999998,0,0,1,0.0,-2.43,CC(C)CBr
-Iodoethane,-2.066,1,155.966,0,0,0,0.0,-1.6,CCI
-Pirimicarb,-2.34,1,238.29099999999997,0,1,2,58.56000000000001,-1.95,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
-1-Bromohexane,-3.012,1,165.074,0,0,4,0.0,-3.81,CCCCCCBr
-2-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.74,CCCC(C)C
-Tetrafluthrin,-6.3389999999999995,1,418.7360000000001,0,2,4,26.3,-7.321000000000001,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
-Metolachlor,-3.431,1,283.7989999999999,0,1,6,29.54,-2.73,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl 
-nifuroxime,-1.8430000000000002,1,156.09699999999998,1,1,2,88.87,-2.19,ON=Cc1ccc(o1)N(=O)=O 
-Fluvalinate,-8.057,1,502.9200000000002,1,3,8,71.35,-8.003,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
-Amitrole,-0.674,1,84.082,2,1,0,67.59,0.522,Nc1nc[nH]n1
-Tribromomethane,-2.904,1,252.731,0,0,0,0.0,-1.91,BrC(Br)Br
-Trichlorfon,-1.8659999999999999,1,257.437,1,0,3,55.760000000000005,-0.22,COP(=O)(OC)C(O)C(Cl)(Cl)Cl
-Phosalone,-5.024,1,367.8160000000001,0,2,7,53.6,-5.233,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12
-Phenylmethanol,-1.699,1,108.13999999999997,1,1,1,20.23,-0.4,OCc1ccccc1
-Coumatetralyl,-5.194,1,292.33400000000006,1,4,1,50.44,-2.84,O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 
-4-Bromophenol,-3.1319999999999997,1,173.00900000000001,1,1,0,20.23,-1.09,Oc1ccc(Br)cc1
-2-Bromopropane,-1.949,1,122.993,0,0,0,0.0,-1.59,CC(C)Br
-"2,2,4-Trimethylpentane",-3.2760000000000002,1,114.23199999999999,0,0,1,0.0,-4.74,CC(C)CC(C)(C)C
-"1,3,5-Trinitrobenzene",-2.324,1,213.10499999999996,0,1,3,129.42000000000002,-2.89,O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
-Nimetazepam,-3.557,1,295.29800000000006,0,3,2,75.81,-3.7960000000000003,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O
-Propane,-1.5530000000000002,1,44.096999999999994,0,0,0,0.0,-1.94,CCC
-Minoxidil,-1.8090000000000002,1,209.25299999999996,2,2,1,95.10999999999999,-1.989,Nc1cc(nc(N)n1=O)N2CCCCC2 
-1-aminoacridine,-3.542,1,194.23700000000002,1,3,0,38.91,-4.22,Nc2cccc3nc1ccccc1cc23 
-Benzo(k)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.49,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45
-Dicofol,-6.268,1,370.49,1,2,2,20.23,-5.666,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
-Acenapthene,-3.792,2,154.21199999999996,0,3,0,0.0,-4.63,C1Cc2cccc3cccc1c23
-Dialifos,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34,CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O
-"1,4-Dibromobenzene",-4.298,1,235.90599999999998,0,1,0,0.0,-4.07,Brc1ccc(Br)cc1
-Methazole,-3.6010000000000004,1,261.064,0,2,1,57.14,-2.82,Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O
-p-Phenylphenol,-3.701,1,170.211,1,2,1,20.23,-3.48,Oc1ccc(cc1)c2ccccc2
-pyracarbolid,-2.83,1,217.26800000000003,1,2,2,38.33,-2.56,CC1=C(CCCO1)C(=O)Nc2ccccc2 
-Ethyl vinyl ether,-0.857,1,72.10700000000001,0,0,2,9.23,-0.85,CCOC=C
-1-Butyne,-1.092,1,54.09199999999999,0,0,0,0.0,-1.24,CCC#C
-4-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.11,COc1ncnc2nccnc12 
-3-Methyl-3-heptanol,-2.017,1,130.23099999999997,1,0,4,20.23,-1.6,CCCCC(C)(O)CC
-"1,4-Dichlorobenzene",-3.5580000000000003,1,147.00400000000002,0,1,0,0.0,-3.27,Clc1ccc(Cl)cc1
-3-Ethanoyloxymethylphenytoin,-2.7230000000000003,1,324.33600000000007,1,3,4,75.71,-4.47,O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3
-"Sparsomycin (3,8mg/ml)",-1.57,1,361.4450000000001,4,1,8,132.11999999999998,-1.9809999999999999,CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O
-3-methylindole,-2.9810000000000003,1,131.17799999999997,1,2,0,15.79,-2.42,Cc1c[nH]c2ccccc12 
-2-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-1.11,COc2ncc1nccnc1n2
-Dioxacarb,-1.614,1,223.22799999999995,1,2,2,56.790000000000006,-1.57,CNC(=O)Oc1ccccc1C2OCCO2
-isocarbamid,-1.508,1,185.22699999999998,2,1,2,61.440000000000005,-2.15,C1N(C(=O)NCC(C)C)C(=O)NC1
-Acetonitrile,0.152,1,41.053,0,0,0,23.79,0.26,CC#N
-Fenoxycarb,-4.662,1,301.34200000000004,1,2,7,56.790000000000006,-4.7,CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2
-acetyl sulfisoxazole,-2.024,1,293.34800000000007,1,2,3,89.43,-3.59,CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C 
-"1,1,1,2-Tetrachloroethane",-2.7939999999999996,1,167.85,0,0,0,0.0,-2.18,ClCC(Cl)(Cl)Cl
-1-Butanol,-0.688,1,74.12299999999999,1,0,2,20.23,0.0,CCCCO
-Siduron,-3.779,1,232.32700000000003,2,2,2,41.13,-4.11,CC1CCCCC1NC(=O)Nc2ccccc2
-"1,3,5-Trichlorobenzene",-4.159,1,181.449,0,1,0,0.0,-4.48,Clc1cc(Cl)cc(Cl)c1
-Furfural,-1.391,1,96.08499999999998,0,1,1,30.21,-0.1,O=Cc1ccco1
-3-Methylbutan-1-ol,-1.0270000000000001,1,88.14999999999999,1,0,2,20.23,-0.51,CC(C)CCO
-piperonal,-2.033,1,150.13299999999998,0,2,1,35.53,-1.63,O=Cc2ccc1OCOc1c2 
-2-Methylpropene,-1.5730000000000002,1,56.108000000000004,0,0,0,0.0,-2.33,CC(=C)C
-Benzaldehyde,-1.999,1,106.12399999999997,0,1,1,17.07,-1.19,O=Cc1ccccc1
-"2,3-Dimethyl-1,3-Butadiene",-2.052,1,82.146,0,0,1,0.0,-2.4,CC(=C)C(=C)C
-Benfuracarb,-5.132999999999999,1,410.53600000000023,0,2,8,68.31,-4.71,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C
-RTI 10,-2.7710000000000004,1,226.235,0,3,0,42.43,-3.6719999999999997,O2c1ccccc1N(C)C(=O)c3cccnc23 
-Fluorene ,-4.125,2,166.22299999999998,0,3,0,0.0,-5.0,C1c2ccccc2c3ccccc13
-Methylcyclohexane ,-2.891,1,98.18900000000001,0,1,0,0.0,-3.85,CC1CCCCC1
-sulfaguanidine,-0.706,1,214.25,4,1,2,122.05999999999999,-1.99,NC(=N)NS(=O)(=O)c1ccc(N)cc1 
-Methylparaben,-2.441,1,152.149,1,1,1,46.53,-1.827,COC(=O)c1ccc(O)cc1
-2-Methyltetrahydrofurane,-1.034,1,86.134,0,1,0,9.23,0.11,CC1CCCO1
-Santonin,-2.43,1,246.30599999999995,0,3,0,43.370000000000005,-3.09,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C
-Salicin,-0.975,1,286.28,5,2,4,119.61000000000001,-0.85,OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O
-1-Iodopropane,-2.4859999999999998,1,169.993,0,0,1,0.0,-2.29,CCCI
-Ametryn,-3.43,1,227.337,2,1,5,62.730000000000004,-3.04,CCNc1nc(NC(C)C)nc(SC)n1
-1-Propanol,-0.33399999999999996,1,60.096,1,0,1,20.23,0.62,CCCO
-Hydroxyprogesterone-17a,-3.8760000000000003,1,330.4680000000001,1,4,1,54.37,-3.8169999999999997,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
-2-Pentanol,-0.97,1,88.14999999999999,1,0,2,20.23,-0.29,CCCC(C)O
-benzoin,-3.148,1,212.248,1,2,3,37.3,-2.85,OC(C(=O)c1ccccc1)c2ccccc2
-"2,4-Dimethylphenol",-2.6210000000000004,1,122.16699999999999,1,1,0,20.23,-1.19,Cc1ccc(O)c(C)c1
-m-Chloronitrobenzene ,-2.9010000000000002,1,157.55599999999998,0,1,1,43.14,-2.77,Clc1cccc(c1)N(=O)=O
-ampyrone,-1.192,1,203.245,1,2,1,52.95,-0.624,Cc2c(N)c(=O)n(c1ccccc1)n2C
-"2,2',4,5'-PCB",-6.23,1,291.99199999999996,0,2,1,0.0,-6.57,Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl 
-"Hexachloro-1,3-butadiene",-4.546,1,260.762,0,0,1,0.0,-4.92,ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl
-Terbutryn,-3.75,1,241.364,2,1,4,62.730000000000004,-4.0,CCNc1nc(NC(C)(C)C)nc(SC)n1
-3-Methyl-2-pentanol,-1.308,1,102.17699999999999,1,0,3,20.23,-0.71,CCC(C)CCO
-2-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.12,Cc2ncc1nccnc1n2
-Danazol,-4.5569999999999995,1,337.4630000000001,1,5,0,46.260000000000005,-5.507000000000001,CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C
-1-Iodobutane,-2.841,1,184.01999999999998,0,0,2,0.0,-2.96,CCCCI
-2-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.4,Brc1ccc2ccccc2c1
-"Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL)",-5.312,1,780.9490000000001,6,8,7,203.05999999999997,-4.081,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C 
-Benzyltrifluoride,-3.0989999999999998,1,146.111,0,1,0,0.0,-2.51,FC(F)(F)c1ccccc1
-Dihexyl phthalate,-5.757999999999999,1,334.45600000000024,0,1,12,52.60000000000001,-6.144,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
-Dibenzothiophene,-4.5969999999999995,2,184.263,0,3,0,0.0,-4.38,c1ccc2c(c1)sc3ccccc23
-"2,3',4,4'-PCB",-6.709,1,326.437,0,2,1,0.0,-7.8,Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl 
-"2,2',3,3',4,4'-PCB",-7.192,1,360.88200000000006,0,2,1,0.0,-8.01,Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl 
-Warfarin,-3.9130000000000003,1,308.3330000000001,1,3,4,67.50999999999999,-3.8930000000000002,CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O 
-hydrobenzoin,-2.645,1,214.264,2,2,3,40.46,-1.93,c1ccccc1C(O)C(O)c2ccccc2
-Dimethyl phthalate,-2.347,1,194.18599999999995,0,1,2,52.60000000000001,-1.66,COC(=O)c1ccccc1C(=O)OC
-Ethyl octanoate,-2.9619999999999997,1,172.26799999999997,0,0,7,26.3,-3.39,CCCCCCCC(=O)OCC
-Diethyldisulfide,-2.364,1,122.258,0,0,3,0.0,-2.42,CCSSCC
-"1,2-Diethoxyethane ",-0.833,1,118.176,0,0,5,18.46,-0.77,CCOCCOCC
-"1,2,4,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-5.56,Clc1cc(Cl)c(Cl)cc1Cl
-p-benzidine,-2.613,1,184.242,2,2,1,52.04,-2.7,Nc1ccc(cc1)c2ccc(N)cc2
-1-Heptene,-2.718,1,98.189,0,0,4,0.0,-3.73,CCCCCC=C
-Ethirimol,-2.7319999999999998,1,209.29299999999998,2,1,5,57.78,-3.028,CCCCc1c(C)nc(NCC)[nH]c1=O
-Pentobarbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.39,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC
-o-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.52,Nc1ccccc1Cl
-3-Chloroanisole,-3.057,1,142.58499999999998,0,1,1,9.23,-2.78,COc1cccc(Cl)c1
-Pebulate,-3.1310000000000002,1,203.35099999999997,0,0,6,20.310000000000002,-3.53,CCCCN(CC)C(=O)SCCC
-Butyl acetate,-1.111,1,102.13299999999998,0,0,4,26.3,-1.37,CCCCOC=O
-Prednisolone,-2.9739999999999998,1,360.4500000000002,3,4,2,94.83,-3.18,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO
-Bromodichloromethane,-2.176,1,163.82899999999998,0,0,0,0.0,-1.54,BrC(Cl)Cl
-adrenosterone,-2.99,1,300.3980000000001,0,4,0,51.21,-3.48,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) 
-p-terphenyl,-5.7410000000000005,2,230.31,0,3,2,0.0,-7.11,c1ccc(cc1)c2ccc(cc2)c3ccccc3
-p-Hydroxybenzaldehyde ,-2.003,1,122.12299999999998,1,1,1,37.3,-0.96,Oc1ccc(C=O)cc1
-Bromomethane,-1.109,1,94.939,0,0,0,0.0,-0.79,CBr
-Perfluidone,-4.945,1,379.38100000000003,1,2,4,80.31,-3.8,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2
-Coumachlor,-4.553999999999999,1,342.7780000000001,1,3,4,67.50999999999999,-5.8389999999999995,CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O
-2-Ethylnaphthalene,-4.1,1,156.22799999999998,0,2,1,0.0,-4.29,CCc1ccc2ccccc2c1
-5-methylcytosine,-0.257,1,125.13099999999999,2,1,0,71.77000000000001,-1.4580000000000002,Nc1c(C)c[nH]c(=O)n1 
-"2,3,4,5,6-PCB",-6.785,1,326.437,0,2,1,0.0,-7.92,Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl 
-benodanil,-4.245,1,323.133,1,2,2,29.1,-4.21,c1c(NC(=O)c2ccccc2(I))cccc1
-Riboflavin,-1.865,1,376.36900000000014,5,3,5,161.56,-3.685,Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C
-o-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.7,Fc1ccccc1Br
-"2,4-Dichlorophenol ",-3.22,1,163.003,1,1,0,20.23,-1.55,Oc1ccc(Cl)cc1Cl
-Permethrin,-7.129,1,391.2940000000001,0,3,6,35.53,-6.291,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2
-piroxicam,-3.4730000000000003,1,331.353,2,3,2,99.60000000000001,-4.16,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 
-3-Propanoyloxymethylphenytoin,-3.128,1,338.36300000000006,1,3,5,75.71,-4.907,O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3
-Cyclopentane ,-2.0380000000000003,2,70.135,0,1,0,0.0,-2.64,C1CCCC1
-o-Toluidine,-1.922,1,107.156,1,1,0,26.02,-2.21,Cc1ccccc1N
-Estragole,-3.074,1,148.205,0,1,3,9.23,-2.92,c1(OC)ccc(CC=C)cc1
-karbutilate,-2.655,1,279.34,2,1,2,70.67,-2.93,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 
-3-Methyl-1-Butene,-1.994,1,70.135,0,0,1,0.0,-2.73,CC(C)C=C
-2-Hydroxypyridine,-1.655,1,95.101,1,1,0,33.120000000000005,1.02,Oc1ccccn1
-Ethane,-1.1320000000000001,1,30.07,0,0,0,0.0,-1.36,CC
-"1,2-Dichlorobenzene",-3.4819999999999998,1,147.00399999999996,0,1,0,0.0,-3.05,Clc1ccccc1Cl
-mercaptobenzothiazole,-3.411,1,167.25799999999998,1,2,0,12.89,-3.18,Sc2nc1ccccc1s2 
-"2,2',3,3',4,4',5,5',6,6'-PCB",-9.589,1,498.66200000000026,0,2,1,0.0,-11.6,Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl 
-Methoxsalen,-3.25,1,216.19199999999995,0,3,1,52.58,-3.6639999999999997,COc2c1occc1cc3ccc(=O)oc23 
-Acetamide,0.494,1,59.068,1,0,0,43.09,1.58,CC(=O)N
-1-Methylnaphthalene,-3.802,1,142.201,0,2,0,0.0,-3.7,Cc1cccc2ccccc12
-Napropamide,-4.088,1,271.36,0,2,5,29.540000000000003,-3.57,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 
-"3,3-Dimethyl-2-butanol",-1.2919999999999998,1,102.17699999999999,1,0,0,20.23,-0.62,CC(O)C(C)(C)C
-Methyl pentanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.36,CCCC(=O)OCC
-Menadione,-2.667,1,172.18299999999996,0,2,0,34.14,-3.03,CC2=CC(=O)c1ccccc1C2=O 
-Phenanthrene,-4.518,2,178.23399999999998,0,3,0,0.0,-5.26,c1ccc2c(c1)ccc3ccccc32
-"2,4-Dimethylpyridine",-2.0980000000000003,1,107.15599999999999,0,1,0,12.89,0.38,Cc1ccnc(C)c1
-1-Nonanol,-2.46,1,144.258,1,0,7,20.23,-3.01,CCCCCCCCCO
-Dibromomethane,-1.883,1,173.83499999999998,0,0,0,0.0,-1.17,BrCBr
-Dexamethasone,-3.4,1,392.4670000000002,3,4,2,94.83,-3.59,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
-"2,6-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.89,Cc1ccc2cc(C)ccc2c1
-Butylate,-3.4530000000000003,1,217.378,0,0,5,20.310000000000002,-3.68,CCSC(=O)N(CC(C)C)CC(C)C
-nitroglycerin,-2.029,1,227.08499999999998,0,0,8,157.11,-2.22,O=N(=O)OCC(CON(=O)=O)ON(=O)=O 
-m-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.19,Nc1cccc(c1)N(=O)=O
-1-Chlorobutane,-1.94,1,92.56899999999999,0,0,2,0.0,-2.03,CCCCCl
-triforine,-3.715,1,430.9340000000001,2,1,6,64.68,-4.19,ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl 
-Fluridone,-4.249,1,329.32099999999997,0,3,2,22.0,-4.445,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F
-6-aminochrysene,-4.849,1,243.309,1,4,0,26.02,-6.2,Nc3cc2c1ccccc1ccc2c4ccccc34 
-Estrone,-3.872,1,270.372,1,4,0,37.3,-3.955,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O
-RTI 17,-4.227,1,269.373,0,3,1,19.37,-4.706,CCN2c1ccccc1N(C)C(=S)c3cccnc23 
-"1,2-Propylene oxide",-0.358,1,58.08,0,1,0,12.53,-0.59,CC1CO1
-Nitrazepam,-3.4730000000000003,1,281.271,1,3,2,84.6,-3.7960000000000003,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O
-"1,3-diethylthiourea",-1.028,1,132.232,2,0,2,24.06,-1.46,CCNC(=S)NCC
-"2,3,5-Trichlorophenol",-3.78,1,197.44799999999998,1,1,0,20.23,-2.67,Oc1cc(Cl)cc(Cl)c1Cl
-Propyl propanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.34,CCCCC(=O)OC
-Aniline ,-1.632,1,93.12899999999999,1,1,0,26.02,-0.41,Nc1ccccc1
-"1,5-Dimethlnapthalene",-4.147,1,156.228,0,2,0,0.0,-4.678999999999999,Cc1cccc2c(C)cccc12
-hydrochlorothiazide,-1.72,1,297.745,3,2,1,118.35999999999999,-2.63,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl 
-Acenapthylene,-3.682,2,152.19599999999994,0,3,0,0.0,-3.96,C1=Cc2cccc3cccc1c23
-Ethyl butyrate,-2.254,1,144.21399999999997,0,0,5,26.3,-1.28,CCCCCOC(=O)CC
-Atratone,-3.185,1,211.26899999999998,2,1,5,71.96000000000001,-2.084,CCNc1nc(NC(C)C)nc(OC)n1
-Benzo(a)pyrene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.699,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
-Bromoethane,-1.5290000000000001,1,108.966,0,0,0,0.0,-1.09,CCBr
-3-Hexyne,-1.933,1,82.14599999999999,0,0,0,0.0,-1.99,CCC#CCC
-Digitoxin,-6.114,1,764.9499999999999,5,8,7,182.82999999999998,-5.292999999999999,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C 
-2-Methyl-1-Butene,-1.994,1,70.13499999999999,0,0,1,0.0,-2.73,CCC(=C)C
-8-quinolinol,-2.725,1,145.16099999999997,1,2,0,33.120000000000005,-2.42,Oc1cccc2cccnc12 
-"1,2,3,4-Tetrahydronapthalene",-3.447,2,132.20599999999996,0,2,0,0.0,-4.37,C1CCc2ccccc2C1
-phenolphthalein,-4.59,1,318.32800000000003,2,4,2,66.76,-2.9,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 
-"1,3,5-Tribromobenzene",-5.27,1,314.802,0,1,0,0.0,-5.6,Brc1cc(Br)cc(Br)c1
-Ronnel,-5.247000000000001,1,321.549,0,1,4,27.69,-5.72,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
-methylthiouracil,-0.547,1,142.18300000000002,2,1,0,48.65,-2.436,Cc1cc(=O)[nH]c(=S)[nH]1
-Eugenol,-2.675,1,164.204,1,1,3,29.46,-1.56,COc1cc(CC=C)ccc1O
-5-Allyl-5-isopropylbarbital,-1.706,1,210.23299999999998,2,1,3,75.27000000000001,-1.7080000000000002,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C
-Pyrene,-4.957,2,202.25599999999997,0,4,0,0.0,-6.176,c1cc2ccc3cccc4ccc(c1)c2c34
-"1,1-Diethoxyethane ",-0.899,1,118.176,0,0,4,18.46,-0.43,CCOC(C)OCC
-Clomazone,-3.077,1,239.702,0,2,2,29.54,-2.338,CC1(C)CON(Cc2ccccc2Cl)C1=O
-2-Butoxyethanol,-0.775,1,118.17599999999999,1,0,5,29.46,-0.42,CCCCOCCO
-Quintozene,-5.098,1,295.336,0,1,1,43.14,-5.82,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl
-Androsterone,-3.8819999999999997,1,290.447,1,4,0,37.3,-4.402,CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O
-Flurochloridone,-4.749,1,312.118,0,2,2,20.310000000000002,-4.047,FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O
-Quinoline,-2.6630000000000003,2,129.16199999999998,0,2,0,12.89,-1.3,c1ccc2ncccc2c1
-methyl gallate,-1.913,1,184.147,3,1,1,86.99000000000001,-1.24,COC(=O)c1cc(O)c(O)c(O)c1 
-fluconazole,-2.418,1,306.276,1,3,5,81.64999999999999,-1.8,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F 
-Chlorzoxazone,-2.679,1,169.567,1,2,0,46.0,-2.8310000000000004,Clc2ccc1oc(=O)[nH]c1c2
-"2,2',3,4,4',5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-7.92,Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
-alloxan,0.436,1,142.07,2,1,0,92.34,-1.25,O=C1NC(=O)C(=O)C(=O)N1 
-"1,3-Dichloropropane",-1.618,1,112.98700000000001,0,0,2,0.0,-1.62,ClCCCCl
-m-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.67,Fc1cccc(Br)c1
-p-Chlorobromobenzene,-3.928,1,191.45499999999998,0,1,0,0.0,-3.63,Clc1ccc(Br)cc1
-"2,3-Dimethylbutane",-2.5839999999999996,1,86.178,0,0,1,0.0,-3.65,CC(C)C(C)C
-1-Butene,-1.655,1,56.108,0,0,1,0.0,-1.94,CCC=C
-"2,2',3,4,5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.68,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl
-cytosine,0.051,1,111.104,2,1,0,71.77000000000001,-1.155,Nc1cc[nH]c(=O)n1 
-"1,1,2-Trichlorotrifluoroethane",-3.077,1,187.37500000000003,0,0,1,0.0,-3.04,FC(F)(Cl)C(F)(Cl)Cl
-Propionitrile,-0.26899999999999996,1,55.07999999999999,0,0,0,23.79,0.28,CCC#N
-"O,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-6.51,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl 
-o-Nitroanisole,-2.346,1,153.13699999999997,0,1,2,52.37,-1.96,COc1ccccc1N(=O)=O
-Prasterone,-3.5639999999999996,1,288.43100000000004,1,4,0,37.3,-4.12,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O
-Procymidone,-3.464,1,284.142,0,3,1,37.38,-4.8,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3
-Benzo[ghi]perylene,-6.446000000000001,2,276.338,0,6,0,0.0,-9.017999999999999,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
-Dinoseb,-3.715,1,240.21499999999995,1,1,4,106.51000000000002,-3.38,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O 
-meconin,-0.825,1,196.20199999999997,0,2,2,44.760000000000005,-1.899,c1c(OC)c(OC)C2C(=O)OCC2c1
-Glycerol,0.688,1,92.09400000000001,3,0,2,60.69,1.12,OCC(O)CO
-Guaiacol,-1.9409999999999998,1,124.13899999999997,1,1,1,29.46,-1.96,COc1ccccc1O 
-chlorpyrifos,-4.9719999999999995,1,350.591,0,1,6,40.58,-5.67,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl 
-9-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-5.89,Cc1c2ccccc2cc3ccccc13
-Antipyrene,-1.733,1,188.23000000000002,0,2,1,26.93,0.715,Cc1cc(=O)n(c2ccccc2)n1C
-Methyl butyl ether ,-1.072,1,88.14999999999999,0,0,3,9.23,-0.99,CCCCOC
-7-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.8540000000000001,Cc2cnc1cncnc1n2
-simazine,-2.8110000000000004,1,201.661,2,1,4,62.730000000000004,-4.55,CCNc1nc(Cl)nc(NCC)n1 
-"N,N-Dimethylacetamide",0.12300000000000001,1,87.12199999999999,0,0,0,20.310000000000002,1.11,CN(C)C(=O)C
-Simetryn,-2.6889999999999996,1,213.31,0,1,3,45.150000000000006,-2.676,CSc1nc(nc(n1)N(C)C)N(C)C
-Ethylene,-0.815,1,28.053999999999995,0,0,0,0.0,-0.4,C=C
-"3,3-Dimethyl-1-butanol",-1.365,1,102.17699999999999,1,0,1,20.23,-0.5,CC(C)(C)CCO
-5-Allyl-5-ethylbarbital,-1.368,1,196.20599999999996,2,1,3,75.27000000000001,-1.614,O=C1NC(=O)NC(=O)C1(CC)CC=C
-"2,3,4-Trichlorophenol",-3.705,1,197.448,1,1,0,20.23,-2.67,Oc1ccc(Cl)c(Cl)c1Cl
-Anisole,-2.3680000000000003,1,108.13999999999997,0,1,1,9.23,-1.85,COc1ccccc1
-chloropropylate,-5.093,1,339.21800000000013,1,2,4,46.53,-4.53,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C
-aldosterone,-3.0660000000000003,1,360.45000000000005,2,4,3,91.67000000000002,-3.85,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O 
-Difenoxuron,-3.928,1,286.331,1,2,4,50.800000000000004,-4.16,COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2
-4-Ethyltoluene,-3.3280000000000003,1,120.19499999999996,0,1,1,0.0,-3.11,CCc1ccc(C)cc1
-Diisopropylsulfide,-2.162,1,118.24499999999999,0,0,2,0.0,-2.24,CC(C)SC(C)C
-"1,3-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-2.29,O=N(=O)c1cccc(c1)N(=O)=O
-Ethion,-5.471,1,384.4870000000002,0,0,12,36.92,-5.54,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
-probarbital,-1.6030000000000002,1,198.22199999999998,2,1,2,75.27000000000001,-2.21,CCC1(C(C)C)C(=O)NC(=O)NC1=O 
-cortisone acetate,-3.426,1,402.48700000000025,1,4,3,97.74000000000001,-4.21,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C 
-Metronidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.22,Cc1ncc(N(=O)=O)n1CCO
-p-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.66,Nc1ccc(Cl)cc1
-"2,2-Dimethylpentanol",-1.719,1,116.20399999999998,1,0,3,20.23,-1.52,CCCC(C)(C)CO
-Furane,-1.837,2,68.07499999999999,0,1,0,13.14,-0.82,c1ccoc1
-Methoproptryne,-3.259,1,271.39,2,1,8,71.96000000000001,-2.928,COCCCNc1nc(NC(C)C)nc(SC)n1
-Norea,-2.47,1,222.33199999999994,1,3,1,32.34,-3.1710000000000003,CN(C)C(=O)NC1CC2CC1C3CCCC23
-t-Butylbenzene ,-3.554,1,134.22199999999998,0,1,0,0.0,-3.66,CC(C)(C)c1ccccc1
-kebuzone,-2.645,1,322.36400000000003,0,3,5,57.690000000000005,-3.27,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
-prednisolone acetate,-3.5069999999999997,1,402.48700000000014,2,4,3,100.90000000000002,-4.37,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C 
-Methyl propyl ether ,-0.718,1,74.12299999999999,0,0,2,9.23,-0.39,CCCOC
-Isopropyl acetate,-1.1909999999999998,1,102.133,0,0,1,26.3,-0.55,CC(C)OC(=O)C
-Bromobenzene,-3.345,1,157.01,0,1,0,0.0,-2.55,Brc1ccccc1
-Ethyl-p-hydroxybenzoate ,-2.761,1,166.176,1,1,2,46.53,-2.35,CCOC(=O)c1ccc(O)cc1
-3-Butanoyloxymethylphenytoin,-3.469,1,352.39000000000004,1,3,6,75.71,-5.071000000000001,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
-testosterone propionate,-4.87,1,344.4950000000001,0,4,2,43.370000000000005,-5.37,CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C 
-Coronene,-6.885,2,300.36000000000007,0,7,0,0.0,-9.332,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67
-allopurinol,-0.84,1,136.114,2,2,0,74.43,-2.266,O=c1[nH]cnc2[nH]ncc12 
-Chloroethylene,-1.188,1,62.499,0,0,0,0.0,-1.75,ClC=C
-diphenamid,-3.147,1,239.318,0,2,3,20.310000000000002,-2.98,CN(C)C(=O)C(c1ccccc1)c2ccccc2 
-Tetrabromomethane,-4.063,1,331.62699999999995,0,0,0,0.0,-3.14,BrC(Br)(Br)Br
-RTI 22,-4.408,1,296.374,1,3,2,48.47,-4.871,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 
-phthalimide,-1.882,1,147.13299999999998,1,2,0,46.17,-2.61,O=C1NC(=O)c2ccccc12 
-Fenarimol,-4.1080000000000005,1,331.202,1,3,3,46.010000000000005,-4.38,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl
-Methyl benzoate ,-2.4619999999999997,1,136.14999999999998,0,1,1,26.3,-1.85,COC(=O)c1ccccc1
-1-methyluracil,-0.375,1,126.115,1,1,0,54.86,-0.807,Cn1ccc(=O)[nH]c1=O
-oxyphenbutazone,-3.739,1,324.38000000000005,1,3,5,60.85000000000001,-3.73,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 
-"2,2',3,5'-PCB",-6.155,1,291.9920000000001,0,2,1,0.0,-6.47,Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl 
-Quinethazone,-2.184,1,289.7440000000001,3,2,2,101.28999999999999,-3.29,CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O
-Diuron,-3.301,1,233.09799999999998,1,1,1,32.34,-3.8,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
-Cyclopentene ,-1.72,2,68.11900000000001,0,1,0,0.0,-2.1,C1CC=CC1
-alloxantin,0.919,1,286.156,6,2,1,191.0,-1.99,C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O)
-Nonane,-3.678,1,128.259,0,0,6,0.0,-5.88,CCCCCCCCC
-2-Chlorophenol,-2.553,1,128.558,1,1,0,20.23,-1.06,Oc1ccccc1Cl
-5-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.59,c1cccc2c3c(C)cc4ccccc4c3ccc12
-Phenetole,-2.66,1,122.16699999999996,0,1,2,9.23,-2.33,CCOc1ccccc1
-ethyl cinnamate,-3.0980000000000003,1,176.215,0,1,3,26.3,-3.0,CCOC(=O)C=Cc1ccccc1
-Terbacil,-3.033,1,216.66799999999998,1,1,0,54.86,-2.484,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C
-Clonazepam,-3.707,1,315.716,1,3,2,84.6,-3.4989999999999997,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O
-p-Toluenesulfonamide ,-1.815,1,171.22099999999998,1,1,1,60.16,-1.74,Cc1ccc(cc1)S(=O)(=O)N
-Chlorbufam,-3.6289999999999996,1,223.659,1,1,2,38.33,-2.617,CC(OC(=O)Nc1cccc(Cl)c1)C#C
-2-Methylheptane,-3.3080000000000003,1,114.23199999999999,0,0,4,0.0,-5.08,CCCCCC(C)C
-Cyhalothrin,-6.905,1,449.8560000000001,0,3,6,59.32000000000001,-8.176,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
-Apazone,-2.9,1,300.3620000000001,0,3,2,56.220000000000006,-3.5380000000000003,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C 
-Diazepam,-4.05,1,284.74600000000004,0,3,1,32.67,-3.7539999999999996,CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23
-2-Methyl-3-pentanol,-1.308,1,102.17699999999999,1,0,2,20.23,-0.7,CCC(O)C(C)C
-fensulfothion,-3.283,1,308.36100000000005,0,1,7,44.760000000000005,-2.3,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O 
-borneol,-2.423,1,154.253,1,2,0,20.23,-2.32,CC1(C)C2CCC1(C)C(O)C2
-Testosterone,-3.659,1,288.431,1,4,0,37.3,-4.02,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O
-Heptane,-2.97,1,100.205,0,0,4,0.0,-4.53,CCCCCCC
-1-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.22,Oc1cccc2ccccc12
-"cis-1,2-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.3,C/C1CCCCC1\C
-Trimazosin,-3.958,1,435.48100000000034,2,3,6,132.5,-3.638,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O 
-Cholanthrene,-5.942,2,254.33199999999997,0,5,0,0.0,-7.85,C1Cc2c3c1cccc3cc4c2ccc5ccccc54
-Medrogestone,-4.593,1,340.5070000000001,0,4,1,34.14,-5.27,CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C
-2-Heptanone,-1.554,1,114.18799999999999,0,0,4,17.07,-1.45,CCCCCC(=O)C
-Acephate,-0.41600000000000004,1,183.16899999999998,1,0,3,55.4,0.54,COP(=O)(NC(C)=O)SC 
-DEF,-4.074,1,314.5220000000001,0,0,12,17.07,-5.14,CCCCSP(=O)(SCCCC)SCCCC
-phthalamide,-0.636,1,149.149,1,2,0,46.17,-2.932,c1cC2C(=O)NC(=O)C2cc1
-Trichlomethiazide,-2.98,1,380.66200000000003,3,2,2,118.35999999999999,-2.68,NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl 
-2-Methy-2-Butene,-1.994,1,70.13499999999999,0,0,0,0.0,-2.56,CC=C(C)C
-"1,2,4-Trimethylbenzene",-3.343,1,120.195,0,1,0,0.0,-3.31,Cc1ccc(C)c(C)c1
-"2,4,5-Trichlorophenol ",-3.78,1,197.448,1,1,0,20.23,-2.21,Oc1cc(Cl)c(Cl)cc1Cl
-phenanthridine,-3.713,2,179.22199999999998,0,3,0,12.89,-2.78,c1ccc2c(c1)cnc3ccccc23 
-3-Methyl-3-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-0.98,CCCC(C)(O)CC
-Octane,-3.324,1,114.232,0,0,5,0.0,-5.24,CCCCCCCC
-Anthracene,-4.518,2,178.23399999999995,0,3,0,0.0,-6.35,c1ccc2cc3ccccc3cc2c1
-Phenylhydrazine,-1.8659999999999999,1,108.14399999999998,2,1,1,38.05,0.07,NNc1ccccc1
-Propionaldehyde,-0.39399999999999996,1,58.08,0,0,1,17.07,0.58,CCC=O
-Cyclooctane,-3.355,2,112.21600000000001,0,1,0,0.0,-4.15,C1CCCCCCC1
-"5,5-Diallylbarbital",-1.4709999999999999,1,208.21699999999996,2,1,4,75.27000000000001,-2.077,O=C1NC(=O)NC(=O)C1(CC=C)CC=C
-Trichloromethane,-1.8119999999999998,1,119.37800000000001,0,0,0,0.0,-1.17,ClC(Cl)Cl
-thiouracil,-0.992,1,128.15599999999998,2,1,0,45.75,-2.273,Sc1nccc(=O)[nH]1 
-Pencycuron,-5.126,1,328.84299999999996,1,3,4,32.34,-5.915,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1
-1-Methylcyclohexene ,-2.574,1,96.17300000000002,0,1,0,0.0,-3.27,CC1=CCCCC1
-2-Ethylhexanal,-2.2319999999999998,1,128.21499999999997,0,0,5,17.07,-2.13,CCCCC(CC)C=O
-Khellin,-3.603,1,260.24499999999995,0,3,2,61.81,-3.0210000000000004,COc2c1occc1c(OC)c3c(=O)cc(C)oc23 
-5-Ethyl-5-(3-methylbutyl)barbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.658,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C
-Benzo(j)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.0,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45
-2-Ethylbutanal,-1.5230000000000001,1,100.16099999999999,0,0,3,17.07,-1.52,CCC(CC)C=O
-Dipropyl ether,-1.426,1,102.17699999999999,0,0,4,9.23,-1.62,CCCOCCC
-1-Tetradecanol,-4.231,1,214.39299999999994,1,0,12,20.23,-5.84,CCCCCCCCCCCCCCO
-"2,3,6-Trichlorophenol",-3.572,1,197.44799999999998,1,1,0,20.23,-2.64,Oc1c(Cl)ccc(Cl)c1Cl
-Urea,0.8320000000000001,1,60.056,2,0,0,69.11,0.96,NC(=O)N
-1-Pentyne,-1.446,1,68.11899999999999,0,0,1,0.0,-1.64,CCCC#C
-"1,3-Dibromobenzene",-4.298,1,235.90599999999998,0,1,0,0.0,-3.54,Brc1cccc(Br)c1
-1-Octadecanol,-5.649,1,270.50099999999986,1,0,16,20.23,-8.4,CCCCCCCCCCCCCCCCCCO
-Acetanilide,-1.857,1,135.16599999999997,1,1,1,29.1,-1.33,CC(=O)Nc1ccccc1
-hematein,-1.795,1,300.266,4,4,0,107.22000000000001,-2.7,c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21
-Isonazid,-0.7170000000000001,1,137.14200000000002,2,1,1,68.01,0.009000000000000001,c1nccc(C(=O)NN)c1
-hydroxychlordene,-4.156000000000001,1,354.8749999999999,1,3,0,20.23,-5.46,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl 
-Isopentyl formate,-1.449,1,116.15999999999998,0,0,4,26.3,-1.52,CC(C)CCOC=O
-Acetophenone,-2.0780000000000003,1,120.15099999999995,0,1,1,17.07,-1.28,CC(=O)c1ccccc1
-biquinoline,-4.9030000000000005,2,256.308,0,4,1,25.78,-5.4,c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 
-Triethyl phosphate,-0.953,1,182.15599999999998,0,0,6,44.760000000000005,0.43,CCOP(=O)(OCC)OCC
-D-fenchone,-2.158,1,152.237,0,2,0,17.07,-1.85,CC2(C)C1CCC(C)(C1)C2=O
-7-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-0.91,COc2cnc1cncnc1n2
-Chlordene,-5.152,1,338.876,0,3,0,0.0,-5.64,ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl 
-2-Nitropropane,-0.743,1,89.094,0,0,1,43.14,-0.62,CC(C)N(=O)=O
-Carbazole,-3.8360000000000003,2,167.21099999999998,1,3,0,15.79,-5.27,c1ccc2c(c1)[nH]c3ccccc32
-Erythritol,0.675,1,122.11999999999999,4,0,3,80.92,0.7,OCC(O)C(O)CO
-Risocaine,-2.7089999999999996,1,179.21899999999997,1,1,3,52.32,-2.452,CCCOC(=O)c1ccc(N)cc1
-Azodrin,-0.9490000000000001,1,223.16499999999996,1,0,5,73.86,0.6509999999999999,CNC(=O)C=C(C)OP(=O)(OC)OC
-Succinimide,0.282,1,99.089,1,1,0,46.17,0.3,O=C1CCC(=O)N1
-"2,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.28,CCC(C)C(C)C
-bupirimate,-3.4930000000000003,1,316.4270000000001,1,1,8,84.42,-4.16,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C 
-RTI 16,-3.411,1,270.361,0,3,1,32.260000000000005,-4.6339999999999995,CCN2c1ncccc1N(C)C(=S)c3cccnc23 
-RTI 9,-3.784,1,239.274,0,3,1,29.54,-3.68,O2c1ccccc1N(CC)C(=O)c3ccccc23 
-Tetrahydropyran ,-0.978,2,86.134,0,1,0,9.23,-0.03,C1CCOCC1
-1-Heptyne,-2.155,1,96.17299999999999,0,0,3,0.0,-3.01,CCCCCC#C
-osthole,-4.0760000000000005,1,244.28999999999994,0,2,3,39.44,-4.314,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O 
-3-Methylcholanthrene,-6.311,1,268.3589999999999,0,5,0,0.0,-7.92,c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2
-Ethyl benzoate ,-2.775,1,150.177,0,1,2,26.3,-2.32,CCOC(=O)c1ccccc1
-1-Chloro-2-methylpropane,-1.9240000000000002,1,92.569,0,0,1,0.0,-2.0,ClCC(C)C
-Ethinyl estradiol,-4.317,1,296.41,2,4,0,40.46,-4.3,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C 
-methyl laurate,-4.025,1,214.34899999999996,0,0,10,26.3,-4.69,CCCCCCCCCCCC(=O)OC
-Di-n-propylsulfide,-2.307,1,118.24499999999999,0,0,4,0.0,-2.58,CCCSCCC
-Napthacene,-5.568,2,228.29399999999998,0,4,0,0.0,-8.6,c1ccc2cc3cc4ccccc4cc3cc2c1
-1-Bromopentane,-2.658,1,151.047,0,0,3,0.0,-3.08,CCCCCBr
-trans-2-Heptene ,-2.784,1,98.18899999999998,0,0,3,0.0,-3.82,CCCC/C=C/C
-Metranidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.26,Cc1ncc(N(=O)=O)n1CCO 
-Pentylcyclopentane,-3.8689999999999998,1,140.26999999999998,0,1,4,0.0,-6.08,CCCCCC1CCCC1
-"2,2',3,5,5',6-PCB",-7.261,1,360.88200000000006,0,2,1,0.0,-7.42,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl 
-5-Ethyl-5-isopropylbarbituric acid,-1.6030000000000002,1,198.22199999999998,2,1,2,75.27000000000001,-2.148,O=C1NC(=O)NC(=O)C1(CC)C(C)C
-"1,1,1-Trichloroethane",-2.2319999999999998,1,133.405,0,0,0,0.0,-2.0,CC(Cl)(Cl)Cl
-Monolinuron,-2.948,1,214.652,1,1,2,41.57,-2.57,CON(C)C(=O)Nc1ccc(Cl)cc1
-Cyclohexyl-5-spirobarbituric acid,-1.405,1,196.206,2,2,0,75.27,-3.06,O=C2NC(=O)C1(CCCCC1)C(=O)N2
-dimetan,-2.3040000000000003,1,211.26099999999994,0,1,1,46.61,-0.85,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 
-4-Bromotoluene,-3.667,1,171.03700000000003,0,1,0,0.0,-3.19,Cc1ccc(Br)cc1
-Diethyl ether ,-0.718,1,74.123,0,0,2,9.23,-0.09,CCOCC
-Rovral,-4.004,1,330.17100000000005,1,2,2,69.72,-4.376,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2
-Benfluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.53,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
-"2,4,6-Trimethylphenol",-2.9410000000000003,1,136.194,1,1,0,20.23,-2.05,Cc1cc(C)c(O)c(C)c1
-Benzene ,-2.418,2,78.11399999999999,0,1,0,0.0,-1.64,c1ccccc1
-p-Chloroiodobenzene,-4.3839999999999995,1,238.45499999999998,0,1,0,0.0,-4.03,Clc1ccc(I)cc1
-Metoxuron,-2.6830000000000003,1,228.67899999999997,1,1,2,41.57,-2.5639999999999996,COc1ccc(NC(=O)N(C)C)cc1Cl
-propachlor,-3.0180000000000002,1,211.69200000000004,0,1,3,20.310000000000002,-2.48,CC(C)N(C(=O)CCl)c1ccccc1 
-Styrene,-2.85,1,104.15199999999997,0,1,1,0.0,-2.82,C=Cc1ccccc1
-Dimethoxymethane,0.092,1,76.095,0,0,2,18.46,0.48,COCOC
-o-Xylene ,-3.0039999999999996,1,106.16799999999999,0,1,0,0.0,-2.8,Cc1ccccc1C
-Butan-2-ol,-0.616,1,74.12299999999999,1,0,1,20.23,0.47,CCC(C)O
-"1,4-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,-0.17,Oc1ccc(O)cc1
-estriol,-3.858,1,288.387,3,4,0,60.69,-4.955,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O 
-Benzo(b)fluorene,-5.189,2,216.283,0,4,0,0.0,-8.04,C1c2ccccc2c3cc4ccccc4cc13
-hydantoin,0.603,1,100.077,2,1,0,58.2,-0.4,O=C1CNC(=O)N1 
-4-hexylresorcinol,-3.4930000000000003,1,194.27399999999992,2,1,5,40.46,-2.59,c1(O)cc(O)ccc1CCCCCC
-allicin,-2.045,1,162.27899999999997,0,0,5,17.07,-0.83,C=CCS(=O)SCC=C
-Coumaphos,-5.04,1,362.77100000000013,0,2,6,57.9,-5.382000000000001,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2
-"5,6-Dimethylchrysene",-6.265,1,256.348,0,4,0,0.0,-7.01,Cc1c(C)c2c3ccccc3ccc2c4ccccc14
-Betamethasone-17-valerate,-5.062,1,476.5850000000002,2,4,6,100.90000000000002,-4.71,CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO
-uric acid,-0.541,1,168.112,4,2,0,114.36999999999998,-3.93,O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 
-"2,3,4,6-Tetrachlorophenol",-4.203,1,231.89299999999997,1,1,0,20.23,-3.1,Oc1c(Cl)cc(Cl)c(Cl)c1Cl
-"1,3-Dichlorobenzene",-3.5580000000000003,1,147.004,0,1,0,0.0,-3.04,Clc1cccc(Cl)c1
-DDT,-6.638,1,354.491,0,2,2,0.0,-7.15,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
-Isobutyl formate,-1.095,1,102.13299999999998,0,0,3,26.3,-1.01,CC(C)COC=O
-thioanisole,-2.87,1,124.208,0,1,1,0.0,-2.39,c1ccccc1SC
-RTI 13,-4.45,1,322.29,1,3,1,58.120000000000005,-4.207,CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 
-Hexane ,-2.615,1,86.178,0,0,3,0.0,-3.84,CCCCCC
-methyl nicotinate,-1.621,1,137.138,0,1,1,39.19,-0.46,COC(=O)c1cccnc1 
-Bendroflumethiazide,-3.741,1,421.4220000000001,3,3,3,118.35999999999999,-3.59,NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F
-"2,3,3',4,4',5-PCB",-7.425,1,360.88200000000006,0,2,1,0.0,-7.82,Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl 
-Vinclozolin,-4.377,1,286.11400000000003,0,2,2,46.61,-4.925,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C
-Cyanazine,-2.49,1,240.698,2,1,4,86.52,-3.15,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
-Triphenylene,-5.568,2,228.29399999999998,0,4,0,0.0,-6.726,c1ccc2c(c1)c3ccccc3c4ccccc24
-Dienestrol,-4.775,1,266.34,2,2,3,40.46,-4.95,CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2
-Di(2-ethylhexyl)-phthalate,-7.117000000000001,1,390.5640000000003,0,1,14,52.60000000000001,-6.96,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
-2-Ethyl pyridine,-2.051,1,107.15599999999998,0,1,1,12.89,0.51,CCc1ccccn1
-Naled,-3.548,1,380.784,0,0,5,44.760000000000005,-2.28,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
-Biphenyl,-4.079,2,154.21199999999996,0,2,1,0.0,-4.345,c1ccc(cc1)c2ccccc2
-"2,2',4,4',6,6'-PCB",-7.178999999999999,1,360.88200000000006,0,2,1,0.0,-8.71,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl 
-Altretamine,-2.492,1,210.285,0,1,3,48.39000000000001,-3.364,CN(C)c1nc(nc(n1)N(C)C)N(C)C
-"2,4-Dimethyl-2-pentanol ",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-0.92,CC(C)CC(C)(C)O
-Cycloheptyl-5-spirobarbituric acid,-1.844,1,210.23299999999998,2,2,0,75.27,-3.168,O=C2NC(=O)C1(CCCCCC1)C(=O)N2 
-Fructose,0.47100000000000003,1,180.156,5,1,2,110.38000000000001,0.64,OCC1OC(O)(CO)C(O)C1O
-"3,5-Dimethylphenol",-2.6519999999999997,1,122.16699999999997,1,1,0,20.23,-1.4,Cc1cc(C)cc(O)c1
-Barban,-4.16,1,258.104,1,1,2,38.33,-4.37,ClCC#CCOC(=O)Nc1cccc(Cl)c1
-p-Chloroacetanilide,-2.642,1,169.611,1,1,1,29.1,-2.843,CC(=O)Nc1ccc(Cl)cc1
-"2,2',3,4,5,5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-8.94,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
-"2,2-Dimethylbutane",-2.5839999999999996,1,86.17799999999998,0,0,0,0.0,-3.55,CCC(C)(C)C
-N-Methylaniline ,-2.097,1,107.15599999999998,1,1,1,12.03,-1.28,CNc1ccccc1
-"1,4-Pentadiene ",-1.758,1,68.119,0,0,2,0.0,-2.09,C=CCC=C
-Hydrocortisone 21-acetate,-3.6919999999999997,1,404.5030000000002,2,4,3,100.90000000000002,-4.88,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
-DNOC,-2.818,1,198.134,1,1,2,106.51000000000002,-1.456,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O
-Lorazepam,-3.75,1,321.163,2,3,1,61.690000000000005,-3.6039999999999996,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O
-3-Chlorophenol,-2.761,1,128.558,1,1,0,20.23,-0.7,Oc1cccc(Cl)c1
-m-Chlorobromobenzene,-3.928,1,191.45499999999998,0,1,0,0.0,-3.21,Clc1cccc(Br)c1
-chlorothiazide,-1.7519999999999998,1,295.72900000000004,2,2,1,118.69,-3.05,NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl 
-5-Methyl-5-ethylbarbituric acid,-0.9109999999999999,1,170.16799999999998,2,1,1,75.27000000000001,-1.228,O=C1NC(=O)NC(=O)C1(C)CC
-2-Phenoxyethanol,-1.761,1,138.16599999999997,1,1,3,29.46,-0.7,OCCOc1ccccc1
-Diphenylmethane,-4.09,2,168.239,0,2,2,0.0,-4.08,C(c1ccccc1)c2ccccc2
-3-Octanol,-2.033,1,130.23099999999997,1,0,5,20.23,-1.98,CCCCCC(O)CC
-Flumetralin,-6.584,1,421.7340000000001,0,2,6,89.51999999999998,-6.78,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O
-Propazine,-3.3289999999999997,1,229.71500000000003,2,1,4,62.730000000000004,-4.43,CC(C)Nc1nc(Cl)nc(NC(C)C)n1
-2-Methylpentanol,-1.381,1,102.17699999999999,1,0,3,20.23,-1.11,CCCC(C)CO
-2-Methyl-2-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-1.08,CCCCC(C)(C)O
-Ethylbenzene,-2.988,1,106.16799999999996,0,1,1,0.0,-2.77,CCc1ccccc1
-5-(3-Methyl-2-butenyl)-5-ethylbarbital,-2.126,1,224.25999999999996,2,1,3,75.27000000000001,-2.253,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C
-Heptachlor,-5.26,1,373.3209999999999,0,3,0,0.0,-6.317,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
-butallylonal,-2.766,1,303.156,2,1,4,75.27000000000001,-2.647,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O 
-Fenpropathrin,-6.15,1,349.43000000000006,0,3,5,59.32000000000001,-6.025,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
-Methoprene,-4.795,1,310.47800000000007,0,0,10,35.53,-5.19,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
-Ethyl propionate,-1.1909999999999998,1,102.133,0,0,2,26.3,-0.66,CCOC(=O)CC
-Prometryn,-3.693,1,241.364,2,1,5,62.730000000000004,-4.1,CSc1nc(NC(C)C)nc(NC(C)C)n1
-Buturon,-3.199,1,236.702,1,1,2,32.34,-3.9,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1
-"2,3-Dimethylnaphthalene",-4.1160000000000005,1,156.22799999999998,0,2,0,0.0,-4.72,Cc1cc2ccccc2cc1C
-"2,4',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.25,Clc1ccc(cc1)c2cc(Cl)ccc2Cl 
-"2,3',4,4',5-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.39,Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl 
-2-cyanoguanidine,0.361,1,84.082,2,0,0,88.19,-0.31,NC(N)=NC#N 
-Chloropicrin,-1.8659999999999999,1,164.375,0,0,0,43.14,-2.0,ClC(Cl)(Cl)N(=O)=O
-"2,6-PCB",-4.984,1,223.102,0,2,1,0.0,-5.21,Clc1cccc(Cl)c1c2ccccc2 
-p-Methoxybenzaldehyde,-2.252,1,136.14999999999998,0,1,2,26.3,-1.49,COc1ccc(C=O)cc1
-4-Nitroacetanilide,-2.219,1,180.16299999999998,1,1,2,72.24000000000001,-2.6919999999999997,CC(=O)Nc1ccc(cc1)N(=O)=O
-Ethyl heptanoate,-2.608,1,158.24099999999999,0,0,6,26.3,-2.74,CCCCCCC(=O)OCC
-p-Hydroxyacetanilide,-1.495,1,151.165,2,1,1,49.33,-1.03,CC(=O)Nc1ccc(O)cc1
-indazole,-2.34,2,118.13899999999998,1,2,0,28.68,-2.16,c2ccc1[nH]ncc1c2 
-triamcinolone acetonide,-3.928,1,434.50400000000025,2,5,2,93.06000000000002,-4.31,CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO 
-guanine,-0.67,1,151.129,3,2,0,100.44999999999999,-3.583,Nc2nc1[nH]cnc1c(=O)[nH]2 
-Methyl acetate,-0.41600000000000004,1,74.07900000000001,0,0,0,26.3,0.46,COC(=O)C
-Stanolone,-3.8819999999999997,1,290.44699999999995,1,4,0,37.3,-4.743,CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O 
-1-Hexene-3-ol,-1.199,1,100.16099999999999,1,0,3,20.23,-0.59,CCCC(O)C=C
-norbormide,-4.238,1,511.5810000000002,2,7,5,92.18,-3.931,OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 
-Dibutyl ether ,-2.135,1,130.231,0,0,6,9.23,-1.85,CCCCOCCCC
-1-Dodecanol,-3.523,1,186.33899999999997,1,0,10,20.23,-4.8,CCCCCCCCCCCCO
-RTI 6,-3.335,1,313.36100000000005,2,3,4,81.59000000000002,-3.36,CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 
-2-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.49,CCCC(C)(C)O
-Flucytosine,-0.132,1,129.09399999999997,2,1,0,71.77,-0.972,Nc1nc(=O)[nH]cc1F
-stadacaine,-5.127999999999999,1,293.40700000000004,0,1,9,38.77,-3.84,CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC 
-2-Methyl-2-heptanol,-2.017,1,130.231,1,0,4,20.23,-1.72,CCCCCC(C)(C)O
-Hexamethylbenzene,-4.361000000000001,1,162.27599999999998,0,1,0,0.0,-5.23,Cc1c(C)c(C)c(C)c(C)c1C
-Thymol,-3.1289999999999996,1,150.22099999999998,1,1,1,20.23,-2.22,CC(C)c1ccc(C)cc1O
-Pteridine,-0.9059999999999999,2,132.12599999999998,0,2,0,51.56,0.02,c2cnc1ncncc1n2
-Parathion,-3.949,1,291.26500000000004,0,1,7,70.83000000000001,-4.66,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O
-Methane,-0.636,0,16.043,0,0,0,0.0,-0.9,C
-indoline,-2.195,2,119.16699999999999,1,2,0,12.03,-1.04,c2ccc1NCCc1c2 
-1-Nitronapthalene,-3.4139999999999997,1,173.171,0,2,1,43.14,-3.54,O=N(=O)c1cccc2ccccc12
-3-Methyl-2-pentanone,-1.266,1,100.16099999999999,0,0,2,17.07,-0.67,CCC(C)C(=O)C
-isoguanine,-1.74,1,151.129,3,2,0,100.71000000000001,-3.4010000000000002,Nc1nc(O)nc2nc[nH]c12 
-bromadiolone,-7.877000000000001,1,527.4140000000002,2,5,6,70.67,-4.445,OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 
-Nitromethane,-0.042,1,61.040000000000006,0,0,0,43.14,0.26,CN(=O)=O
-Triallate,-4.578,1,304.66999999999996,0,0,4,20.310000000000002,-4.88,CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl
-"1,5-Hexadiene ",-2.112,1,82.14599999999999,0,0,3,0.0,-2.68,C=CCCC=C
-Indole,-2.654,2,117.15099999999997,1,2,0,15.79,-1.52,c2ccc1[nH]ccc1c2
-Androstenedione,-3.3930000000000002,1,286.415,0,4,0,34.14,-3.69,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O
-1-Hexene,-2.364,1,84.16199999999999,0,0,3,0.0,-3.23,CCCCC=C
-Xipamide,-3.642,1,354.8150000000001,3,2,3,109.48999999999998,-3.79,Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O
-Ethylcyclohexane,-3.245,1,112.21600000000001,0,1,1,0.0,-4.25,CCC1CCCCC1
-2-Nonanone,-2.263,1,142.242,0,0,6,17.07,-2.58,CCCCCCCC(=O)C
-Mebendazole,-4.118,1,295.298,2,3,3,84.07999999999998,-3.88,COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3
-Chloropham,-3.5439999999999996,1,213.66400000000002,1,1,2,38.33,-3.38,CC(C)OC(=O)Nc1cccc(Cl)c1
-RTI 12,-3.446,1,288.73800000000006,0,3,1,49.330000000000005,-4.114,CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 
-Carbaryl,-3.0869999999999997,1,201.225,1,2,1,38.33,-3.2239999999999998,CNC(=O)Oc1cccc2ccccc12
-Ethyne,-0.252,1,26.037999999999997,0,0,0,0.0,0.29,C#C
-"3,5-Dimethylpyridine",-2.0980000000000003,1,107.15599999999998,0,1,0,12.89,0.38,Cc1cncc(C)c1
-"1,4-Cyclohexadiene",-1.8419999999999999,2,80.12999999999998,0,1,0,0.0,-2.06,C1C=CCC=C1
-Mecarbam,-3.738,1,329.3800000000001,0,0,8,65.07000000000001,-2.5180000000000002,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
-1-Phenylethanol,-1.919,1,122.16699999999996,1,1,1,20.23,-0.92,CC(O)c1ccccc1
-"1,2-Dichloropropane",-1.794,1,112.98700000000001,0,0,1,0.0,-1.6,CC(Cl)CCl
-2-Ethyl-2-hexanal,-2.081,1,126.19899999999998,0,0,4,17.07,-2.46,CCCC=C(CC)C=O
-Disulfoton,-3.975,1,274.413,0,0,9,18.46,-4.23,CCOP(=S)(OCC)SCCSCC
-methyltestosterone acetate,-4.863,1,344.4950000000001,0,4,1,43.370000000000005,-5.284,CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C 
-"2,4,6-PCB",-5.604,1,257.547,0,2,1,0.0,-6.14,Clc1ccc(cc1)c2c(Cl)cccc2Cl 
-difluron,-4.692,1,310.687,2,2,2,58.2,-6.02,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2
-Triclosan,-5.645,1,289.54499999999996,1,2,2,29.46,-4.46,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
-diisooctyl phthalate,-7.117000000000001,1,390.5640000000002,0,1,14,52.60000000000001,-6.6370000000000005,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1
-Corticosterone,-3.4539999999999997,1,346.46700000000016,2,4,2,74.6,-3.24,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
-"1,3,5-Trimethylbenzene ",-3.375,1,120.19499999999998,0,1,0,0.0,-3.4,Cc1cc(C)cc(C)c1
-dioctyl phthalate,-7.148,1,390.56400000000036,0,1,16,52.60000000000001,-5.115,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC 
-1-Pentadecanol,-4.586,1,228.41999999999993,1,0,13,20.23,-6.35,CCCCCCCCCCCCCCCO
-"2,2',6,6'-PCB",-5.915,1,291.99199999999996,0,2,1,0.0,-7.39,Clc1cccc(Cl)c1c2c(Cl)cccc2Cl 
-"5,5-Dimethylbarbituric acid",-0.556,1,156.141,2,1,0,75.27000000000001,-1.742,O=C1NC(=O)NC(=O)C1(C)C
-2-Iodopropane,-2.4859999999999998,1,169.993,0,0,0,0.0,-2.09,CC(C)I
-"1,2-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.1,O=N(=O)c1ccccc1N(=O)=O
-3-Methyl-2-butanone,-0.912,1,86.13399999999999,0,0,1,17.07,-0.12,CC(C)C(=O)C
-Hexadecane,-6.159,1,226.44799999999992,0,0,13,0.0,-8.4,CCCCCCCCCCCCCCCC
-"1,8-Cineole",-2.5789999999999997,1,154.253,0,3,0,9.23,-1.74,CC12CCC(CC1)C(C)(C)O2
-Tricyclazole,-2.8680000000000003,1,189.24300000000002,0,3,0,30.19,-2.07,Cc2cccc3sc1nncn1c23 
-2-Octanone,-1.909,1,128.21499999999997,0,0,5,17.07,-2.05,CCCCCCC(=O)C
-Methyl nonanoate,-2.9619999999999997,1,172.268,0,0,7,26.3,-3.38,CCCCCCCCC(=O)OC
-"1,4-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-1.97,Fc1ccc(F)cc1
-Thalidomide,-1.944,1,258.233,1,3,1,83.55000000000001,-2.676,O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13
-Trifluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.68,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
-Ethanol,0.02,1,46.069,1,0,0,20.23,1.1,CCO
-Cyclopentyl-5-spirobarbituric acid,-0.966,1,182.179,2,2,0,75.27,-2.349,O=C2NC(=O)C1(CCCC1)C(=O)N2
-Carbetamide,-2.29,1,236.271,2,1,4,67.42999999999999,-1.83,c1c(NC(=O)OC(C)C(=O)NCC)cccc1
-phenothrin,-6.763,1,350.4580000000001,0,3,6,35.53,-5.24,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C 
-Cycluron,-2.6289999999999996,1,198.30999999999992,1,1,1,32.34,-2.218,CN(C)C(=O)NC1CCCCCCC1
-Mirex,-6.155,1,545.5460000000002,0,6,0,0.0,-6.8,ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl
-1-Bromooctane,-3.721,1,193.128,0,0,6,0.0,-5.06,CCCCCCCCBr
-Benomyl,-2.9019999999999997,1,290.323,2,2,4,85.25,-4.883,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12
-aminopyrine,-2.129,1,231.299,0,2,2,30.17,-0.364,CN(C)c2c(C)n(C)n(c1ccccc1)c2=O 
-3-Pentanol,-0.97,1,88.15,1,0,2,20.23,-0.24,CCC(O)CC
-p-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.49,Cc1ccc(cc1)N(=O)=O
-4-Methylpentanol,-1.381,1,102.17699999999999,1,0,3,20.23,-1.14,CC(C)CCCO
-Norethisterone,-2.6689999999999996,1,314.42500000000007,2,4,0,57.53,-4.57,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C
-bromopropylate,-5.832999999999999,1,428.12000000000006,1,2,4,46.53,-4.93,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 
-Pyrazon,-2.603,1,221.647,1,2,1,60.91,-2.878,Nc2cnn(c1ccccc1)c(=O)c2Cl
-2-Methylbutan-2-ol,-0.9540000000000001,1,88.14999999999998,1,0,1,20.23,0.15,CCC(C)(C)O
-p-Cresol,-2.313,1,108.13999999999999,1,1,0,20.23,-0.73,Cc1ccc(O)cc1
-Ethyl formate,-0.402,1,74.07900000000001,0,0,2,26.3,0.15,CCOC=O
-"N,N-Dimethylaniline",-2.542,1,121.18299999999995,0,1,1,3.24,-1.92,CN(C)c1ccccc1
-Decalin,-3.715,2,138.254,0,2,0,0.0,-5.19,C1CCC2CCCCC2C1
-Butanethiol ,-1.676,1,90.19099999999999,1,0,2,0.0,-2.18,CCCCS
-Benzo(e)pyrene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-7.8,c1ccc2c(c1)c3cccc4ccc5cccc2c5c43
-Tetrachloroethylene,-3.063,1,165.834,0,0,0,0.0,-2.54,ClC(=C(Cl)Cl)Cl
-3-Pentanone,-0.912,1,86.134,0,0,2,17.07,-0.28,CCC(=O)CC
-Acrylonitrile,-0.354,1,53.06399999999999,0,0,0,23.79,0.15,C=CC#N
-Flumethasone,-3.5389999999999997,1,410.4570000000002,3,4,2,94.83,-5.6129999999999995,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
-2-Hexanone,-1.2,1,100.16099999999999,0,0,3,17.07,-0.8,CCCCC(=O)C
-Terbumeton,-3.505,1,225.296,2,1,4,71.96000000000001,-3.239,CCNc1nc(NC(C)(C)C)nc(OC)n1
-3-Methylheptane,-3.3080000000000003,1,114.23199999999999,0,0,4,0.0,-5.16,CCCCC(C)CC
-"1,2-Dibromoethane",-2.102,1,187.862,0,0,1,0.0,-1.68,BrCCBr
-Isoprocarb,-2.734,1,193.24599999999998,1,1,2,38.33,-2.863,CNC(=O)Oc1ccccc1C(C)C
-Niridazole,-1.9480000000000002,1,214.20600000000002,1,2,2,88.37,-3.22,O=C1NCCN1c2ncc(s2)N(=O)=O
-Benzo(a)fluorene,-5.189,2,216.283,0,4,0,0.0,-6.68,C1c2ccccc2c3ccc4ccccc4c13
-2-Chloroanisole,-2.912,1,142.58499999999998,0,1,1,9.23,-2.46,COc1ccccc1Cl
-Bromophos,-5.604,1,366.0,0,1,4,27.69,-6.09,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
-Quinonamid,-3.988,1,332.57000000000005,1,2,3,63.24,-5.03,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O
-"P,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 
-Methyl acrylate,-0.878,1,86.09,0,0,1,26.3,-0.22,COC(=O)C=C
-Chloroxuron,-4.477,1,290.75,1,2,3,41.57000000000001,-4.89,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2
-Azobenzene,-4.034,2,182.226,0,2,2,24.72,-4.45,N(=Nc1ccccc1)c2ccccc2
-4-Isopropyltoluene,-3.617,1,134.22199999999998,0,1,1,0.0,-3.77,CC(C)c1ccc(C)cc1
-"2,6-Dichlorophenol",-3.012,1,163.003,1,1,0,20.23,-1.79,Oc1c(Cl)cccc1Cl
-Sucrose,0.31,1,342.297,8,2,5,189.52999999999997,0.79,OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O 
-d-inositol,-0.887,1,180.156,6,1,0,121.38000000000001,0.35,OC1C(O)C(O)C(O)C(O)C1O
-Dyphylline,-0.847,1,254.24599999999995,2,2,3,102.28,-0.17,Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O
-Chloramphenicol,-2.613,1,323.13200000000006,3,1,6,112.70000000000002,-2.1109999999999998,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O
-3-Ethyl-3-pentanol,-1.663,1,116.204,1,0,3,20.23,-0.85,CCC(O)(CC)CC
-Epitostanol,-4.545,1,306.51500000000004,1,5,0,20.23,-5.41,CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O
-"1,2-Dibromobenzene",-4.172,1,235.90599999999998,0,1,0,0.0,-3.5,Brc1ccccc1Br
-"2,4,6-Trichlorophenol",-3.648,1,197.44799999999998,1,1,0,20.23,-2.34,Oc1c(Cl)cc(Cl)cc1Cl
-oryzalin,-3.784,1,346.3650000000001,1,1,8,149.67999999999998,-5.16,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O
-RTI 20,-3.6630000000000003,1,255.29199999999997,0,3,2,20.310000000000002,-4.7989999999999995,C2c1ccccc1N(CCF)C(=O)c3ccccc23 
-"2,4-Dimethyl-3-pentanone",-1.7519999999999998,1,114.18799999999997,0,0,2,17.07,-1.3,CC(C)C(=O)C(C)C
-5-(3-Methyl-2-butenyl)-5-isoPrbarbital,-2.465,1,238.28699999999998,2,1,3,75.27000000000001,-2.593,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C
-gentisin,-1.2919999999999998,1,262.261,2,3,1,75.99000000000001,-2.943,c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC)
-Caffeine,-1.4980000000000002,1,194.19399999999996,0,2,0,61.82,-0.8759999999999999,Cn1cnc2n(C)c(=O)n(C)c(=O)c12
-Spironolactone,-3.842,1,416.58300000000025,0,5,1,60.44,-4.173,CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45
-"3,4-Dimethylphenol",-2.6210000000000004,1,122.16699999999999,1,1,0,20.23,-1.38,Cc1ccc(O)cc1C
-Diphenyl ether ,-4.254,2,170.211,0,2,2,9.23,-3.96,O(c1ccccc1)c2ccccc2
-"2,2',4,4',5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-8.56,Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl 
-nicotinamide,-0.9640000000000001,1,122.12699999999997,1,1,1,55.980000000000004,0.61,NC(=O)c1cccnc1 
-Thiophenol ,-2.758,1,110.18099999999997,1,1,0,0.0,-2.12,Sc1ccccc1
-XMC,-2.688,1,179.219,1,1,1,38.33,-2.5810000000000004,CNC(=O)Oc1cc(C)cc(C)c1
-Chlordane,-6.039,1,409.7819999999999,0,3,0,0.0,-6.86,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
-Dimethyldisulfide,-1.524,1,94.20400000000001,0,0,1,0.0,-1.44,CSSC
-Benzamide,-1.501,1,121.13899999999995,1,1,1,43.09,-0.96,NC(=O)c1ccccc1
-o-Chlorobromobenzene,-3.84,1,191.45499999999998,0,1,0,0.0,-3.19,Clc1ccccc1Br
-Monotropitoside,-1.493,1,446.40500000000003,6,3,6,184.6,-0.742,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O
-3-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.47,CCCCC(O)CC
-RTI 15,-3.891,1,268.32,1,3,1,58.120000000000005,-4.553999999999999,CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 
-"3,5-Dichlorophenol",-3.428,1,163.003,1,1,0,20.23,-1.34,Oc1cc(Cl)cc(Cl)c1
-1-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.85,Cc1cccc2c1ccc3ccccc32
-2-Ethyl-1-hexanol,-2.089,1,130.231,1,0,5,20.23,-2.11,CCCCC(CC)CO
-Diallate,-3.827,1,270.225,0,0,4,20.310000000000002,-4.2860000000000005,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl
-Toluene ,-2.713,1,92.14099999999999,0,1,0,0.0,-2.21,Cc1ccccc1
-Nitrapyrin,-3.833,1,230.909,0,1,0,12.89,-3.76,Clc1cccc(n1)C(Cl)(Cl)Cl
-Cycloheptene,-2.5989999999999998,2,96.173,0,1,0,0.0,-3.18,C1CCC=CCC1
-Thiram,-2.444,1,240.44400000000002,0,0,0,6.48,-3.9,CN(C)C(=S)SSC(=S)N(C)C 
-Griseofulvin,-3.3280000000000003,1,352.7700000000001,0,3,3,71.06,-3.2460000000000004,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O
-1-Decanol,-2.8139999999999996,1,158.285,1,0,8,20.23,-3.63,CCCCCCCCCCO
-"3,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.23,CCC(C)(C)CC
-vamidothion,-1.446,1,287.34299999999996,1,0,8,64.63000000000001,1.1440000000000001,CNC(=O)C(C)SCCSP(=O)(OC)(OC)
-"2,3,4,5-Tetrachlorophenol",-4.335,1,231.893,1,1,0,20.23,-3.15,Oc1cc(Cl)c(Cl)c(Cl)c1Cl
-Butyraldehyde,-0.7490000000000001,1,72.107,0,0,2,17.07,-0.01,CCCC=O
-dexamethasone acetate,-3.9330000000000003,1,434.5040000000003,2,4,3,100.9,-4.9,CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O 
-Butane,-1.9069999999999998,1,58.123999999999995,0,0,1,0.0,-2.57,CCCC
-o-Methoxyphenol,-1.9409999999999998,1,124.13899999999997,1,1,1,29.46,-1.96,COc1ccccc1O
-Fluoromethalone,-3.5069999999999997,1,376.46800000000013,2,4,1,74.6,-4.099,CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14
-Pentachloroethane,-3.3819999999999997,1,202.29500000000002,0,0,0,0.0,-2.6,ClC(Cl)C(Cl)(Cl)Cl
-Diethyl phthalate ,-3.016,1,222.23999999999995,0,1,4,52.60000000000001,-2.35,CCOC(=O)c1ccccc1C(=O)OCC
-2-Methylpropan-1-ol,-0.672,1,74.12299999999999,1,0,1,20.23,0.1,CC(C)CO
-Isobutylbenzene,-3.57,1,134.22199999999998,0,1,2,0.0,-4.12,CC(C)Cc1ccccc1
-Diiodomethane,-2.958,1,267.835,0,0,0,0.0,-2.34,ICI
-4-Heptanol,-1.6780000000000002,1,116.204,1,0,4,20.23,-1.4,CCCC(O)CCC
-Pentyl acetate,-1.8330000000000002,1,130.18699999999998,0,0,4,26.3,-1.89,CCCCCOC(=O)C
-"2,3,5,6-Tetrachlorophenol",-4.203,1,231.893,1,1,0,20.23,-3.37,Oc1c(Cl)c(Cl)cc(Cl)c1Cl
-Propylbenzene ,-3.281,1,120.19499999999995,0,1,2,0.0,-3.37,CCCc1ccccc1
-"1,2-Dichlorotetrafluoroethane",-2.697,1,170.92000000000002,0,0,1,0.0,-2.74,FC(F)(Cl)C(F)(F)Cl
-2-butenal,-0.604,1,70.09100000000001,0,0,1,17.07,0.32,CC=CC=O
-tetramethylurea,-0.495,1,116.16399999999999,0,0,0,23.550000000000004,0.94,CN(C)C(=O)N(C)C 
-"1,2,4,5-Tetramethylbenzene",-3.6639999999999997,1,134.22199999999998,0,1,0,0.0,-4.59,Cc1cc(C)c(C)cc1C
-norethindrone acetate,-4.2410000000000005,1,340.4630000000001,0,4,1,43.370000000000005,-4.8,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C
-Ditalimfos,-3.992,1,299.28800000000007,0,2,5,55.84,-3.35,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O
-salicylanilide,-3.782,1,213.23600000000002,2,2,2,49.33,-3.59,c1ccccc1NC(=O)c2c(O)cccc2
-Sulfallate,-3.2539999999999996,1,223.79399999999998,0,0,4,3.24,-3.39,CCN(CC)C(=S)SCC(Cl)=C
-Chloroethane,-1.165,1,64.515,0,0,0,0.0,-1.06,ClCC
-Mefluidide,-3.165,1,310.297,2,1,3,75.27000000000001,-3.24,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
-Piperine,-3.659,1,285.343,0,3,3,38.77,-3.46,O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3
-cis-2-Pentene,-2.076,1,70.135,0,0,1,0.0,-2.54,CC/C=C\C
-thiofanox,-2.7,1,218.32199999999997,1,0,3,50.69,-1.62,CNC(=O)ON=C(CSC)C(C)(C)C 
-Cyclooctyl-5-spirobarbituric acid,-2.2840000000000003,1,224.25999999999996,2,2,0,75.27,-2.9819999999999998,O=C2NC(=O)C1(CCCCCCC1)C(=O)N2
-butacarb,-4.6419999999999995,1,263.381,1,1,1,38.33,-4.24,c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1
-Eriodictyol,-3.1519999999999997,1,288.255,4,3,1,107.22000000000001,-3.62,Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3
-Benzophenone,-3.612,1,182.222,0,2,2,17.07,-3.12,O=C(c1ccccc1)c2ccccc2
-Eicosane,-7.5760000000000005,1,282.5559999999999,0,0,17,0.0,-8.172,CCCCCCCCCCCCCCCCCCCC
-hydrazobenzene,-3.492,2,184.242,2,2,3,24.06,-2.92,N(Nc1ccccc1)c2ccccc2 
-2-Ethyl-1-butanol,-1.381,1,102.17699999999999,1,0,3,20.23,-1.17,CCC(CC)CO
-4-hydroxypyridine,-1.655,1,95.10099999999998,1,1,0,33.120000000000005,1.02,Oc1ccncc1
-"cis 1,2-Dichloroethylene",-1.561,1,96.94400000000002,0,0,0,0.0,-1.3,Cl\C=C/Cl
-Methylcyclopentane,-2.452,1,84.162,0,1,0,0.0,-3.3,CC1CCCC1
-4-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.8,CC(C)CC(C)O
-RTI 11,-3.125,1,254.28900000000002,1,3,0,55.56,-3.928,O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 
-"2,2-Dimethylpropanol",-1.011,1,88.14999999999999,1,0,0,20.23,-0.4,CC(C)(C)CO
-Triadimefon,-4.132,1,293.754,0,2,4,57.010000000000005,-3.61,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
-Isocarboxazid,-2.251,1,231.25500000000002,2,2,4,67.16,-2.461,Cc1cc(no1)C(=O)NNCc2ccccc2
-Propylene,-1.235,1,42.080999999999996,0,0,0,0.0,-1.08,CC=C
-Dichlorophen,-4.9239999999999995,1,269.127,2,2,2,40.46,-3.9530000000000003,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
-Desmedipham,-4.1819999999999995,1,300.314,2,2,4,76.66,-4.632,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 
-Anthraquinone,-3.34,1,208.21599999999998,0,3,0,34.14,-5.19,O=C1c2ccccc2C(=O)c3ccccc13
-2-Octanol,-2.033,1,130.231,1,0,5,20.23,-2.09,CCCCCCC(C)O
-Oxycarboxin,-2.169,1,267.306,1,2,2,72.47,-2.281,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
-Butylbenzene,-3.585,1,134.22199999999998,0,1,3,0.0,-4.06,CCCCc1ccccc1
-parabanic acid,1.091,1,114.05999999999999,2,1,0,75.27,-0.4,O=C1NC(=O)C(=O)N1 
-Abate,-6.678,1,466.47900000000016,0,2,10,55.38000000000001,-6.237,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
-Chlorthalidone,-2.5639999999999996,1,338.7720000000001,3,3,2,109.49000000000001,-3.451,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23
-Isobutyl acetate,-1.463,1,116.15999999999998,0,0,2,26.3,-1.21,CC(C)COC(=O)C
-"2,2,3-Trimethylbutane",-2.9219999999999997,1,100.20499999999998,0,0,0,0.0,-4.36,CC(C)C(C)(C)C
-"2,3,3',4,4'6-PCB",-7.746,1,395.3270000000001,0,2,1,0.0,-7.66,Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl 
-Phthalonitrile,-1.7169999999999999,1,128.13399999999996,0,1,0,47.58,-2.38,N#Cc1ccccc1C#N
-m-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.44,Cc1cccc(c1)N(=O)=O
-halothane,-2.608,1,197.381,0,0,0,0.0,-1.71,FC(F)(F)C(Cl)Br 
-Oxamyl,-0.9079999999999999,1,219.266,1,0,1,70.99999999999999,0.106,CNC(=O)ON=C(SC)C(=O)N(C)C
-Thiometon,-3.323,1,246.35899999999998,0,0,7,18.46,-3.091,CCSCCSP(=S)(OC)OC
-2-Methylbutane,-2.245,1,72.151,0,0,1,0.0,-3.18,CCC(C)C
-Stirofos,-4.32,1,365.96400000000006,0,1,5,44.760000000000005,-4.522,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl
+version https://git-lfs.github.com/spec/v1
+oid sha256:8c06a76f0c6487d29ab0f903e6a7a7139f189ab3c1178f159c8be8964602f189
+size 96699

data/ws496_logS.csv

@@ -1,497 +1,3 @@
-ID,SMILES,exp,InChi
-1,CCCCCC,-3.84,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3"
-2,CCC(C)CC,-3.68,"InChI=1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3"
-3,C1CCCCC1,-3.1,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2
-4,CC(C)CC(C)C,-4.26,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3"
-5,CCCCCCCC,-5.24,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3"
-6,C1CCCCCCC1,-4.15,InChI=1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2
-7,C/C=C/CC,-2.54,"InChI=1/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+"
-8,C=CCC(C)C,-3.24,"InChI=1/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3"
-9,C=CCCCCCCC,-5.05,"InChI=1/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3"
-10,C=CCC=C,-2.09,"InChI=1/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2"
-11,C=CCCC=C,-2.68,"InChI=1/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2"
-12,C=CC=C,-1.87,"InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2"
-13,C1=CCC=CC1,-1.97,"InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2"
-14,C#CCCCCCC,-3.66,"InChI=1/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3"
-15,C#CCCCCCCC,-4.24,"InChI=1/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3"
-16,Cc1ccc(C)cc1,-2.77,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3"
-17,Cc1cccc(C)c1,-2.82,"InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3"
-18,Cc1cc(C)cc(C)c1,-3.4,"InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3"
-19,Cc1cccc(C)c1C,-3.2,"InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3"
-20,CCc1ccc(C)cc1,-3.11,"InChI=1/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3"
-21,CC(C)c1ccccc1,-3.27,"InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3"
-22,CCCCc1ccccc1,-4.06,"InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3"
-23,CCc1ccc(CC)cc1,-3.75,"InChI=1/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3"
-24,CC[C@@H](C)c1ccccc1,-3.89,"InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1"
-25,Cc1cc(C)c(C)c(C)c1C,-4,"InChI=1/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3"
-26,CCC(C)(C)c1ccccc1,-4.15,"InChI=1/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3"
-27,CCCCCCc1ccccc1,-5.21,"InChI=1/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3"
-28,C=Cc1ccccc1,-2.82,"InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2"
-29,c1ccc(cc1)CCc1ccccc1,-4.62,"InChI=1/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2"
-30,Cc1ccc2ccccc2c1,-3.77,"InChI=1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3"
-31,CCc1cccc2ccccc12,-4.17,"InChI=1/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3"
-32,CCc1ccc2ccccc2c1,-4.29,"InChI=1/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3"
-33,Cc1ccc(C)c2ccccc12,-4.14,"InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3"
-34,Cc1ccc2cc(C)ccc2c1,-4.89,"InChI=1/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3"
-35,Cc1ccc(C)c2c(C)cccc12,-4.92,"InChI=1/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3"
-36,c1ccc2c(c1)ccc1ccccc21,-5.26,InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
-37,Cc1c2ccccc2cc2ccccc12,-5.89,"InChI=1/C15H12/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13/h2-10H,1H3"
-38,c1ccc2c(c1)c1cccc3cccc2c13,-6,InChI=1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H
-39,c1ccc2cc3c(cc2c1)Cc1ccccc31,-8.04,"InChI=1/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2"
-40,c1ccc2c(c1)c1ccccc1c1ccccc21,-6.74,InChI=1/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H
-41,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,-8.19,InChI=1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
-42,Cc1c2ccccc2c(C)c2c1ccc1ccccc21,-7.02,"InChI=1/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3"
-43,c1ccc2c(c1)c1cccc3ccc4cccc2c4c13,-7.8,InChI=1/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
-44,c1ccc2c(c1)ccc1c3ccccc3ccc21,-8.06,InChI=1/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
-45,c1cc2cccc3c4cccc5cccc(c(c1)c23)c45,-8.8,InChI=1/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
-46,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-9.03,InChI=1/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H
-47,c1ccc2cc3cc(ccc3cc2c1)N,-5.17,"InChI=1/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2"
-48,CCc1ccc2cc3ccccc3cc2c1,-6.89,"InChI=1/C16H14/c1-2-12-7-8-15-10-13-5-3-4-6-14(13)11-16(15)9-12/h3-11H,2H2,1H3"
-49,c1ccc2c(c1)ccc1c3cccc4cccc(c34)c21,-8,InChI=1/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H
-50,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,-8.49,InChI=1/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H
-51,C(Br)Cl,-0.89,InChI=1/CH2BrCl/c2-1-3/h1H2
-52,C(Br)Br,-1.17,InChI=1/CH2Br2/c2-1-3/h1H2
-53,C(Cl)(Cl)Cl,-1.17,InChI=1/CHCl3/c2-1(3)4/h1H
-54,C(Br)(Br)Cl,-1.9,InChI=1/CHBr2Cl/c2-1(3)4/h1H
-55,C(Cl)(Cl)(Cl)Cl,-2.31,"InChI=1/CCl4/c2-1(3,4)5"
-56,C(Br)(Br)(Br)Br,-3.14,"InChI=1/CBr4/c2-1(3,4)5"
-57,CC(Cl)Cl,-1.29,"InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3"
-58,C(CCl)Br,-1.32,InChI=1/C2H4BrCl/c3-1-2-4/h1-2H2
-59,C(C(Cl)Cl)Cl,-1.48,"InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2"
-60,C(C(Cl)Cl)(Cl)Cl,-1.74,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H
-61,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,-3.67,"InChI=1/C2Cl6/c3-1(4,5)2(6,7)8"
-62,CCCBr,-1.73,"InChI=1/C3H7Br/c1-2-3-4/h2-3H2,1H3"
-63,C(CBr)CBr,-2.08,InChI=1/C3H6Br2/c4-2-1-3-5/h1-3H2
-64,C([C@@H](CCl)Br)Br,-2.38,"InChI=1/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2/t3-/m0/s1"
-65,CC[C@@H](C)Cl,-1.96,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3/t4-/m1/s1"
-66,CCCCBr,-2.37,"InChI=1/C4H9Br/c1-2-3-4-5/h2-4H2,1H3"
-67,CC(C)CBr,-2.43,"InChI=1/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3"
-68,CCCCCCl,-2.73,"InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3"
-69,CCC(CC)Cl,-2.63,"InChI=1/C5H11Cl/c1-3-5(6)4-2/h5H,3-4H2,1-2H3"
-70,C[C@H](C(C)(C)Cl)Cl,-2.69,"InChI=1/C5H10Cl2/c1-4(6)5(2,3)7/h4H,1-3H3/t4-/m1/s1"
-71,CCCCCBr,-3.07,"InChI=1/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3"
-72,CCCCCCCCBr,-5.06,"InChI=1/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3"
-73,C(C(Cl)(F)F)(Cl)(F)F,-3.12,"InChI=1/C2Cl2F4/c3-1(5,6)2(4,7)8"
-74,[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl,-4.51,"InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5-,6-"
-75,CCCCCCCBr,-4.43,"InChI=1/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3"
-76,CCCCCCCCl,-3.99,"InChI=1/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3"
-77,C(=C(Cl)Cl)(Cl)Cl,-2.54,InChI=1/C2Cl4/c3-1(4)2(5)6
-78,C1=C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@]2(C(=C([C@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl,-7.33,"InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-"
-79,C1[C@H]2[C@@H]3[C@H]([C@@H]1[C@H]1[C@@H]2O1)[C@@]1(C(=C([C@]3(C1(Cl)Cl)Cl)Cl)Cl)Cl,-6.18,"InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6+,7-,10+,11-"
-80,C=CCBr,-1.5,"InChI=1/C3H5Br/c1-2-3-4/h2H,1,3H2"
-81,C(=C(\C(=C(Cl)Cl)Cl)/Cl)\Cl,-4.23,InChI=1/C4HCl5/c5-1-2(6)3(7)4(8)9/h1H/b2-1+
-82,c1ccc(cc1)Cl,-2.38,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
-83,c1cc(ccc1F)I,-3.13,InChI=1/C6H4FI/c7-5-1-3-6(8)4-2-5/h1-4H
-84,c1cc(cc(c1)Cl)Br,-3.21,InChI=1/C6H4BrCl/c7-5-2-1-3-6(8)4-5/h1-4H
-85,c1cc(ccc1Br)Cl,-3.63,InChI=1/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H
-86,c1ccc(c(c1)Br)Br,-3.5,InChI=1/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H
-87,c1cc(c(c(c1)Cl)Cl)Cl,-4,InChI=1/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
-88,c1c(cc(cc1Cl)Cl)Cl,-4.48,InChI=1/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
-89,c1cc(c(c(c1)Br)Br)Br,-5.04,InChI=1/C6H3Br3/c7-4-2-1-3-5(8)6(4)9/h1-3H
-90,c1c(c(cc(c1F)F)F)F,-2.38,InChI=1/C6H2F4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
-91,c1cc(c(c(c1Cl)Cl)Cl)Cl,-4.57,InChI=1/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
-92,c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,-5.65,InChI=1/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
-93,Cc1ccc(cc1)Br,-3.19,"InChI=1/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3"
-94,c1cc(ccc1F)F,-1.97,InChI=1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H
-95,c1ccc(cc1)CCl,-2.39,"InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2"
-96,Cc1ccc(cc1)Cl,-3.08,"InChI=1/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3"
-97,c1ccc(cc1)c1ccccc1Cl,-4.54,InChI=1/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
-98,c1cc(cc(c1)Cl)c1cccc(c1)Cl,-5.8,InChI=1/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H
-99,c1ccc(cc1)c1ccc(c(c1)Cl)Cl,-6.39,InChI=1/C12H8Cl2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8H
-100,c1ccc(cc1)c1cc(c(cc1Cl)Cl)Cl,-6.27,InChI=1/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H
-101,c1ccc(cc1)c1c(cc(cc1Cl)Cl)Cl,-6.14,InChI=1/C12H7Cl3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H
-102,c1cc(cc(c1)Cl)c1cc(ccc1Cl)Cl,-6.01,InChI=1/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H
-103,c1ccc(c(c1)c1ccc(c(c1)Cl)Cl)Cl,-6.29,InChI=1/C12H7Cl3/c13-10-4-2-1-3-9(10)8-5-6-11(14)12(15)7-8/h1-7H
-104,c1cc(ccc1c1ccc(cc1Cl)Cl)Cl,-6.21,InChI=1/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H
-105,c1cc(c2cc(ccc2Cl)Cl)c(c(c1)Cl)Cl,-6.47,InChI=1/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H
-106,c1cc(c(cc1Cl)c1cc(ccc1Cl)Cl)Cl,-7,InChI=1/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H
-107,c1cc(c(c2cc(ccc2Cl)Cl)c(c1)Cl)Cl,-6.8,InChI=1/C12H6Cl4/c13-7-4-5-9(14)8(6-7)12-10(15)2-1-3-11(12)16/h1-6H
-108,c1cc(c(c(c1)Cl)c1c(cccc1Cl)Cl)Cl,-7.39,InChI=1/C12H6Cl4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6H
-109,c1cc(c2ccc(c(c2Cl)Cl)Cl)c(c(c1)Cl)Cl,-7.05,InChI=1/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H
-110,c1cc(c(cc1c1cc(c(cc1Cl)Cl)Cl)Cl)Cl,-7.39,InChI=1/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H
-111,c1ccc(cc1)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,-7.92,InChI=1/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H
-112,c1cc(c(c(c1c1cc(c(cc1Cl)Cl)Cl)Cl)Cl)Cl,-8.32,InChI=1/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H
-113,c1cc(c(cc1Cl)c1cc(c(c(c1Cl)Cl)Cl)Cl)Cl,-7.68,InChI=1/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H
-114,c1cc(c(cc1Cl)c1c(c(cc(c1Cl)Cl)Cl)Cl)Cl,-7.42,InChI=1/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H
-115,c1c(cc(c(c1Cl)c1c(cc(cc1Cl)Cl)Cl)Cl)Cl,-8.71,InChI=1/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H
-116,c1cc(c(cc1c1c(cc(c(c1Cl)Cl)Cl)Cl)Cl)Cl,-7.66,InChI=1/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H
-117,c1cc(c(c(c1c1ccc(c(c1Cl)Cl)Cl)Cl)Cl)Cl,-8.01,InChI=1/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H
-118,c1c(c(cc(c1Cl)Cl)Cl)c1c(cc(c(c1Cl)Cl)Cl)Cl,-7.92,InChI=1/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H
-119,c1cc(c(cc1Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,-8.94,InChI=1/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H
-120,c1c(c2cc(c(c(c2Cl)Cl)Cl)Cl)c(c(c(c1Cl)Cl)Cl)Cl,-9.16,InChI=1/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H
-121,c1c(c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl)c(c(c(c1Cl)Cl)Cl)Cl,-10.26,InChI=1/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H
-122,c1c(c(c(c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl)c(c1Cl)Cl)Cl)Cl,-10.41,InChI=1/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H
-123,c1cc(ccc1C(c1ccc(cc1)Cl)C(Cl)Cl)Cl,-7.2,"InChI=1/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H"
-124,CCC(CC)O,-0.24,"InChI=1/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3"
-125,CCC(C)(C)O,0.08,"InChI=1/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3"
-126,CC(C)[C@@H](C)O,-0.2,"InChI=1/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1"
-127,CCCC[C@@H](C)O,-0.89,"InChI=1/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m1/s1"
-128,CC(C)[C@@H](C)CO,-0.39,"InChI=1/C6H14O/c1-5(2)6(3)4-7/h5-7H,4H2,1-3H3/t6-/m0/s1"
-129,CC[C@H](C(C)C)O,-0.7,"InChI=1/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3/t6-/m1/s1"
-130,CC(C)(C)CCO,-0.5,"InChI=1/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3"
-131,C[C@H](C(C)(C)C)O,-0.62,"InChI=1/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3/t5-/m1/s1"
-132,CCC(C)(CC)O,-0.38,"InChI=1/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3"
-133,CCCCCCCO,-1.81,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3"
-134,CCCC[C@@H](CC)O,-1.47,"InChI=1/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3/t7-/m1/s1"
-135,CC(C)C[C@H](C)CO,-1.6,"InChI=1/C7H16O/c1-6(2)4-7(3)5-8/h6-8H,4-5H2,1-3H3/t7-/m0/s1"
-136,CCCCC(C)(C)O,-1.08,"InChI=1/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3"
-137,CC(C)C(C(C)C)O,-1.22,"InChI=1/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3"
-138,CC[C@@H](C)C(C)(C)O,-0.89,"InChI=1/C7H16O/c1-5-6(2)7(3,4)8/h6,8H,5H2,1-4H3/t6-/m1/s1"
-139,CC(C)(C)C(C)(C)O,-0.72,"InChI=1/C7H16O/c1-6(2,3)7(4,5)8/h8H,1-5H3"
-140,CCC(C)(CC)O,-1.6,"InChI=1/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3"
-141,CC[C@@](C)(C(C)(C)C)O,-1.27,"InChI=1/C8H18O/c1-6-8(5,9)7(2,3)4/h9H,6H2,1-5H3/t8-/m0/s1"
-142,CCCCCC(C)(C)O,-1.72,"InChI=1/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3"
-143,CCCCCCCCCCCCO,-4.67,"InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3"
-144,c1ccc(cc1)CCCO,-1.38,"InChI=1/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2"
-145,CCCCCCCCCO,-3.01,"InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3"
-146,C[C@H]1CC[C@H](CC1)O,-0.88,"InChI=1/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3/t6-,7+"
-147,c1cc(cc(c1)O)O,0.81,"InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H"
-148,c1cc(ccc1O)O,-0.17,"InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H"
-149,Cc1ccccc1O,-0.62,"InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3"
-150,c1ccc(cc1)CO,-0.4,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2"
-151,Cc1cccc(c1)O,-0.68,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3"
-152,Cc1ccc(c(C)c1)O,-1.19,"InChI=1/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3"
-153,Cc1cc(C)cc(c1)O,-1.4,"InChI=1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3"
-154,CC(C)(C)c1ccc(cc1)O,-2.41,"InChI=1/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3"
-155,c1ccc2c(c1)cccc2O,-2.22,"InChI=1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H"
-156,c1cc2c(cccc2O)c(c1)O,-2.92,"InChI=1/C10H8O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6,11-12H"
-157,c1ccc(cc1)c1ccccc1O,-2.39,"InChI=1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H"
-158,CCCCCC=O,-1.3,"InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3"
-159,CCCCCCCCC=O,-3.17,"InChI=1/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3"
-160,c1ccc(cc1)C=O,-1.19,InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
-161,C1CCC(=O)CC1,-0.6,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
-162,CCCCCC(=O)C,-1.42,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3"
-163,CCCCC(=O)CCCC,-2.59,"InChI=1/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3"
-164,CC(C)CCC(=O)C,-1.33,"InChI=1/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3"
-165,C1=CC(=O)C=CC1=O,-0.99,InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
-166,CC(=O)CC(=O)C,0.22,"InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3"
-167,CCCCCCCCC(=O)C,-3.31,"InChI=1/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3"
-168,CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,-4.43,"InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21+/m0/s1"
-169,c1ccc2c(c1)C(=O)c1ccccc1C2=O,-5.19,InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
-170,C(CC(=O)O)CC(=O)O,1,"InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/f/h6,8H"
-171,C(CCC(=O)O)CC(=O)O,-0.82,"InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/f/h7,9H"
-172,CCCCCCCC(=O)O,-2.3,"InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/f/h9H"
-173,CCCCCCCCCC(=O)O,-3.44,"InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H"
-174,c1ccc(cc1)C(=O)O,-1.55,"InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H"
-175,c1ccc(c(c1)C(=O)O)C(=O)O,-2.11,"InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H"
-176,CCCCCCCCCCCCCCCC(=O)O,-6.81,"InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/f/h17H"
-177,C=C1C[C@]23C[C@]1(CC[C@H]2[C@]12C=C[C@@H]([C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O2)O)O,-1.84,"InChI=1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1/f/h21H"
-178,CCC(CC)C(=O)O,-0.81,"InChI=1/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/f/h7H"
-179,CCCC(CCC)C(=O)O,-1.86,"InChI=1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H"
-180,c1ccc(cc1)OCC(=O)O,-1.1,"InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H"
-181,CCCCCCCCCCC(=O)O,-3.55,"InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/f/h12H"
-182,CCCCCCCCCCCCCC(=O)O,-5.33,"InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/f/h15H"
-183,COC=O,0.58,"InChI=1/C2H4O2/c1-4-2-3/h2H,1H3"
-184,CCCC(=O)OC,-0.82,"InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3"
-185,CC(C)COC=O,-1.01,"InChI=1/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3"
-186,CCCCOC(=O)C,-1.24,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3"
-187,CCCCC(=O)OC,-1.36,"InChI=1/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3"
-188,C=CC(=O)OCC(C)C,-1.21,"InChI=1/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3"
-189,CCCC(=O)OCCC,-1.92,"InChI=1/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3"
-190,CCCCCCOC(=O)C,-2.46,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3"
-191,CCCCCC(=O)OCC,-2.31,"InChI=1/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3"
-192,CCCCCCC(=O)OCC,-2.71,"InChI=1/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3"
-193,CCCCCCCC(=O)OCC,-3.39,"InChI=1/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3"
-194,CCCCCCCCC(=O)OCC,-3.8,"InChI=1/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3"
-195,CCCCCCCCCC(=O)OCC,-4.1,"InChI=1/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3"
-196,COC(=O)c1ccccc1,-1.85,"InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3"
-197,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,-4.66,"InChI=1/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3"
-198,CC(C)OC,-0.06,"InChI=1/C4H10O/c1-4(2)5-3/h4H,1-3H3"
-199,CC(C)(C)OC,-0.24,"InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3"
-200,CCCOCCC,-1.62,"InChI=1/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3"
-201,CC(C)OC(C)C,-1.1,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3"
-202,CCOCCOCC,-0.77,"InChI=1/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3"
-203,c1ccc(cc1)Oc1ccccc1,-3.96,InChI=1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
-204,c1ccc2c(c1)Oc1ccccc1O2,-5.31,InChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
-205,C1CCOC1,0.56,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2
-206,C([C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O,0.64,"InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1"
-207,C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@](C(=O)CO)([C@]3(C)C[C@@H]([C@@H]21)O)O,-2.97,"InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16+,18+,19-,20-,21-/m1/s1"
-208,C[C@@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3([C@H](C[C@]2(C)[C@]1(C(=O)CO)O)O)F,-3.64,"InChI=1/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16+,17+,19+,20+,21-,22+/m1/s1"
-209,CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](C[C@]12C)O)O,-4.46,"InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17+,18+,20+,21+,22+,23+/m1/s1"
-210,C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@H]([C@@H]21)O)O,-3.21,"InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16-,18+,19-,20+,21+/m1/s1"
-211,CC(=O)S[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@]43CCC(=O)O4)[C@@H]12,-4.28,"InChI=1/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22-,23+,24+/m1/s1"
-212,C[C@]12CC[C@H]3c4ccc(cc4CC[C@@H]3[C@@H]1CCC2=O)O,-3.96,"InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16-,18-/m0/s1"
-213,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21,-3.69,"InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1"
-214,C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@H](C(=O)CO)[C@]3(C)CC[C@@H]21,-3.75,"InChI=1/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18-,20-,21-/m1/s1"
-215,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4([C@H](C[C@]3(C)[C@]2(C(=O)CO)O1)O)F,-4.32,"InChI=1/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1"
-216,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@](C(=O)CO)([C@]3(C)C[C@H]([C@@]21F)O)O,-3.43,"InChI=1/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20+,21-/m1/s1"
-217,C[C@H]1C[C@@H]2[C@H]3CC[C@](C(=O)C)([C@]3(C)C[C@H]([C@]2([C@]2(C)C=CC(=O)C=C12)F)O)O,-4.1,"InChI=1/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15+,17+,18+,19+,20+,21-,22+/m0/s1"
-218,CCCCC(=O)O[C@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3([C@@H](C[C@]12C)O)F)C(=O)CO,-4.71,"InChI=1/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21+,24-,25-,26-,27+/m0/s1"
-219,COc1ccccc1O,-1.96,"InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3"
-220,COc1ccc(cc1)C=O,-1.49,"InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3"
-221,c1cc(ccc1Cl)O,-0.7,"InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H"
-222,c1c(cc(c(c1Cl)O)Cl)Cl,-2.34,"InChI=1/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H"
-223,Cc1cc(ccc1Cl)O,-1.57,"InChI=1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3"
-224,C(COCCCl)Cl,-1.12,InChI=1/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2
-225,C1[C@H]2[C@H]3[C@@H]([C@@H]1[C@@H]1[C@H]2O1)[C@@]1(C(=C([C@]3(C1(Cl)Cl)Cl)Cl)Cl)Cl,-6.29,"InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,10+,11-"
-226,CCCCCCN,-1.1,"InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3"
-227,CCCCNCCCC,-1.44,"InChI=1/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3"
-228,CCCCCCCCN,-2.75,"InChI=1/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3"
-229,c1cc(ccc1N)N,-0.38,"InChI=1/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2"
-230,Cc1ccccc1N,-0.85,"InChI=1/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3"
-231,CNc1ccccc1,-1.28,"InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3"
-232,Cc1cccc(c1)N,-0.85,"InChI=1/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3"
-233,CCN(CC)c1ccccc1,-3.03,"InChI=1/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3"
-234,c1cc(ccc1Cc1ccc(cc1)N)N,-2.3,"InChI=1/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2"
-235,c1ccncc1,0.76,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H
-236,Cc1ccc(C)nc1,0.4,"InChI=1/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3"
-237,Cc1cccc(C)n1,0.45,"InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3"
-238,Cc1ccncc1C,0.36,"InChI=1/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3"
-239,Cc1cc(C)cnc1,0.38,"InChI=1/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3"
-240,c1cnccc1c1ccncc1,-1.54,InChI=1/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H
-241,c1cnccc1C(=O)NN,0.01,"InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)"
-242,c1ccc2c(c1)ccc1c2cccn1,-3.36,InChI=1/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H
-243,c1ccc2c(c1)nn[nH]2,-0.78,"InChI=1/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)"
-244,c1cc[nH]c1,-0.17,InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H
-245,c1ccsc1,-1.45,InChI=1/C4H4S/c1-2-4-5-3-1/h1-4H
-246,c1ccc2c(c1)cc[nH]2,-1.52,"InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H"
-247,c1ccnnc1,1.1,InChI=1/C4H4N2/c1-2-4-6-5-3-1/h1-4H
-248,c1cc2c(cccn2)c(c1)O,-2.54,"InChI=1/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H"
-249,c1cc2cc(ccc2nc1)O,-2.16,"InChI=1/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H"
-250,CCC1(CC)C(=NC(=O)N(C)C1=O)O,-2.23,"InChI=1/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)"
-251,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,-3.81,"InChI=1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3"
-252,CN(C)CCCN1c2ccccc2Sc2ccc(cc12)Cl,-5.01,"InChI=1/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3"
-253,CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)[C@@H](CO)c1ccccc1,-2.12,"InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m0/s1"
-254,c1cc(CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl)oc1,-3.66,"InChI=1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/f/h16H,14H2"
-255,CC/C(=C(/CC)\c1ccc(cc1)O)/c1ccc(cc1)O,-4.35,"InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+"
-256,CCC1(CC)C(=NC(=O)N=C1O)O,-1.39,"InChI=1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)"
-257,CCCC(C)(COC(=N)O)COC(=N)O,-1.67,"InChI=1/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)"
-258,Cc1cc(C)nc(n1)NS(=O)(=O)c1ccc(cc1)N,-2.27,"InChI=1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)"
-259,c1ccc2c(c1)N(CCCN1CCN(CC1)CCO)c1cc(ccc1S2)Cl,-4.16,"InChI=1/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2"
-260,CN(C)CCCN1c2ccccc2Sc2ccccc12,-4.3,"InChI=1/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3"
-261,c1c(c(cc2c1N=CNS2(=O)=O)S(=O)(=O)N)Cl,-3.05,"InChI=1/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)"
-262,CCOc1ccc(cc1)N=C(C)O,-2.37,"InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)"
-263,c1cc(ccc1N)S(=O)(=O)N,-1.36,"InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)"
-264,c1cn(c2c1c(N)ncn2)[C@@H]1[C@@H]([C@H]([C@@H](CO)O1)O)O,-1.95,"InChI=1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7+,8-,11+/m1/s1"
-265,c1cc(ccc1N)S(=O)(=O)Nc1nccs1,-2.43,"InChI=1/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)"
-266,C=CCC1(C(C)C)C(=NC(=O)N=C1O)O,-1.71,"InChI=1/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)"
-267,CCC[C@@H](C)C1(CC=C)C(=NC(=S)N=C1O)O,-3.46,"InChI=1/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1"
-268,CCCCC1(CC)C(=NC(=O)N=C1O)O,-1.64,"InChI=1/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)"
-269,COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N,-3.28,"InChI=1/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)"
-270,c1ccc2c(c1)ccc(=O)o2,-1.89,InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
-271,CCc1nnc(NS(=O)(=O)c2ccc(cc2)N)s1,-1.94,"InChI=1/C10H12N4O2S2/c1-2-9-12-13-10(17-9)14-18(15,16)8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,13,14)"
-272,C=CCC1(c2ccccc2)C(=NC(=O)N=C1O)O,-2.18,"InChI=1/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)"
-273,CCC1(c2ccccc2)C(=NCN=C1O)O,-2.64,"InChI=1/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)"
-274,c1c(c(cc2c1N[C@H](C(Cl)Cl)NS2(=O)=O)S(=O)(=O)N)Cl,-2.68,"InChI=1/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m0/s1"
-275,CC(=NS(=O)(=O)c1ccc(cc1)N)O,-1.23,"InChI=1/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)"
-276,C([C@@H]([C@@H](CO)O)O)O,0.7,"InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+"
-277,c1c2c(ncnc2O)n[nH]1,-2.38,"InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)"
-278,COc1cc2c(cc1OC)N1C(=O)C[C@H]3[C@@H]4[C@H]5C[C@H]6[C@]2(CCN6CC5=CCO3)[C@@H]14,-2.09,"InChI=1/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1"
-279,CCN(CC)CCN=C(c1cc(c(cc1OC)N)Cl)O,-3.18,"InChI=1/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)"
-280,CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N,-3.81,"InChI=1/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)"
-281,CCC1(C2=CCCCCC2)C(=NC(=O)N=C1O)O,-3,"InChI=1/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)"
-282,c1cc(c(cc1[C@@H]1CC(=O)c2c(cc(cc2O1)O)O)O)O,-3.62,"InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1"
-283,COc1cnc(nc1)NS(=O)(=O)c1ccc(cc1)N,-2.58,"InChI=1/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)"
-284,Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)N,-2.62,"InChI=1/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)"
-285,COc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(c1OC)OC,-2.86,"InChI=1/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)"
-286,Cc1nc(cc(n1)OC)NS(=O)(=O)c1ccc(cc1)N,-2.54,"InChI=1/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)"
-287,CC(C)Cc1ccc(cc1)C(C)C(=O)O,-3.99,"InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/f/h14H"
-288,Cn1cnc2c1c(=O)n(C)c(=O)n2C,-0.97,"InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3"
-289,c1ccc2c(c1)ccc(n2)O,-2.14,"InChI=1/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)"
-290,Cc1cnc(nc1O)O,-1.52,"InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)"
-291,CN1CCOCC1,1,"InChI=1/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3"
-292,C1CCNCC1,1.07,"InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2"
-293,Cn1ccc(nc1=O)O,-0.8,"InChI=1/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)"
-294,CN1CCCCC1,0.23,"InChI=1/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3"
-295,c1ccc(c(c1)N)O,-0.72,"InChI=1/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2"
-296,c1ccc(c(c1)C(=O)O)N,-1.52,"InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H"
-297,CCOC(=N)O,0.85,"InChI=1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)"
-298,c1ccc(cc1)COC(=N)O,-0.35,"InChI=1/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)"
-299,C(=N)(N)O,0.96,"InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)"
-300,CNC(=N)O,1.13,"InChI=1/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)"
-301,CN(C)C(=O)N(C)C,0.94,InChI=1/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3
-302,c1ccc(cc1)CNC(=N)O,-0.95,"InChI=1/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)"
-303,c1ccc(cc1)C(=N)O,-0.96,"InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)"
-304,c1ccc(c(c1)C(=N)O)C(=N)O,-2.92,"InChI=1/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)"
-305,CC(=Nc1ccc(cc1)O)O,-1.03,"InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)"
-306,CC(C)Oc1ccccc1OC(=NC)O,-2.05,"InChI=1/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)"
-307,CN1CC[C@@]23[C@@H]4C=C[C@H]([C@H]3Oc3c(ccc(C[C@H]14)c23)OC)O,-1.52,"InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m1/s1"
-308,CCCN(=O)=O,-0.8,"InChI=1/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3"
-309,c1ccc(cc1)N(=O)=O,-1.8,InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
-310,Cc1cccc(c1)N(=O)=O,-2.44,"InChI=1/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3"
-311,Cc1ccc(cc1)N(=O)=O,-2.49,"InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3"
-312,c1cc(ccc1N(=O)=O)O,-0.74,"InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H"
-313,c1ccc(c(c1)N(=O)=O)O,-1.74,"InChI=1/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H"
-314,c1cc(ccc1C(=O)O)N(=O)=O,-1.68,"InChI=1/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/f/h9H"
-315,COc1ccccc1N(=O)=O,-1.96,"InChI=1/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3"
-316,c1ccc(c(c1)N)N(=O)=O,-1.96,"InChI=1/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2"
-317,c1cc(ccc1N)N(=O)=O,-2.37,"InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2"
-318,c1cc(ccc1Cl)N,-1.66,"InChI=1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2"
-319,c1cc(cc(c1)N)Cl,-1.37,"InChI=1/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2"
-320,CCN=c1nc(Cl)[nH]c(=NCC)[nH]1,-4.55,"InChI=1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)"
-321,CC(C)OC(=Nc1cccc(c1)Cl)O,-3.38,"InChI=1/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)"
-322,CN(C(=O)Nc1ccc(cc1)Cl)OC,-2.57,"InChI=1/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)"
-323,CCC(=Nc1ccc(c(c1)Cl)Cl)O,-3,"InChI=1/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)"
-324,Cc1c(c(=O)n(c(n1)O)C(C)(C)C)Cl,-2.48,"InChI=1/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)"
-325,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-5.68,"InChI=1/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3"
-326,CC(C)(C)C(=O)[C@@H](n1cncn1)Oc1ccc(cc1)Cl,-3.61,"InChI=1/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3/t13-/m0/s1"
-327,CCCCS,-2.18,"InChI=1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3"
-328,c1ccc(cc1)S,-2.12,"InChI=1/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H"
-329,CCOc1nc(=NC(C)C)nc([nH]1)SC,-3.04,"InChI=1/C9H16N4OS/c1-5-14-8-11-7(10-6(2)3)12-9(13-8)15-4/h6H,5H2,1-4H3,(H,10,11,12,13)"
-330,CCN=c1nc([nH]c(n1)SC)NC(C)(C)C,-4,"InChI=1/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)"
-331,c1ccc2c(c1)C(=NS2(=O)=O)O,-1.64,"InChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)"
-332,Cc1ccccc1S(=O)(=O)N,-2.02,"InChI=1/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)"
-333,CCOP(=S)(OCC)SCSCC,-4.11,"InChI=1/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3"
-334,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,-4.1,"InChI=1/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3"
-335,COP(=S)(OC)Oc1ccc(cc1)N(=O)=O,-3.68,"InChI=1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3"
-336,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,-4.31,"InChI=1/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3"
-337,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-5.54,"InChI=1/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3"
-338,COP(=S)(OC)Oc1cc(c(cc1Cl)Cl)Cl,-5.72,"InChI=1/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3"
-339,CC(CCC(=O)O)C1CCC2C3CC(C4CC(CCC4(C)C3CCC12C)O)O,-3.82,"InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/f/h27H"
-340,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@@H]3O)O,-4.29,"InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1/f/h27H"
-341,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O,-3.64,"InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/f/h27H"
-342,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O,-4.35,"InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/f/h28H"
-343,Cc1nnc2CN=C(c3ccccc3Cl)c3cc(ccc3n12)Cl,-4.08,"InChI=1/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3"
-344,C[C@H]1CNCCN1,0.74,"InChI=1/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3/t5-/m0/s1"
-345,CC(=Nc1ccc(cc1)Br)O,-3.08,"InChI=1/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)"
-346,CC(=Nc1ccc(cc1)N(=O)=O)O,-2.69,"InChI=1/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)"
-347,CN(C)C(=N[C@H]1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1)O,-3.01,"InChI=1/C13H22N2O/c1-15(2)13(16)14-10-6-11-8-3-4-9(5-8)12(11)7-10/h8-12H,3-7H2,1-2H3,(H,14,16)/t8-,9+,10-,11-,12+"
-348,C#C[C@@]1(CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@@]12C)O,-4.79,"InChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16-,17-,18-,19-,20+/m1/s1"
-349,c1cc(c(Cc2cc(ccc2O)Cl)cc1Cl)O,-3.95,"InChI=1/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2"
-350,c1c(cc(c(c1C(=O)O)Cl)N)Cl,-2.47,"InChI=1/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)/f/h11H"
-351,C[C@@]1(c2cccc(c2C(=O)C2=C([C@]3([C@H](C[C@@H]12)[C@@H](C(=C(C3=O)C(=N)O)O)N(C)C)O)O)O)O,-3.12,"InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15+,21+,22+/m1/s1"
-352,C[C@@]1(c2cccc(c2C(=O)C2=C([C@]3([C@@H]([C@@H](C(=C(C3=O)C(=N)O)O)N(C)C)[C@@H]([C@H]12)O)O)O)O)O,-3.14,"InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13+,14+,17-,21+,22+/m1/s1"
-353,CN(C)C(=O)C(c1ccccc1)c1ccccc1,-2.98,"InChI=1/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3"
-354,CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl,-4.88,"InChI=1/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3"
-355,CCCCN(CC)C(=O)SCCC,-3.35,"InChI=1/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3"
-356,CCCCOC(=O)c1ccc(cc1)O,-2.72,"InChI=1/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3"
-357,COC(=O)c1ccc(cc1)O,-1.78,"InChI=1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3"
-358,CCOC(=O)CCC(=O)OCC,-0.96,"InChI=1/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3"
-359,CCCCOC(=O)c1ccccc1,-3.48,"InChI=1/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3"
-360,COC(=O)c1ccc(cc1)N,-1.59,"InChI=1/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3"
-361,CCCCCOC(=O)c1ccc(cc1)N,-3.26,"InChI=1/C12H17NO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9,13H2,1H3"
-362,CCCCCCOC(=O)c1ccc(cc1)N,-3.95,"InChI=1/C13H19NO2/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9H,2-5,10,14H2,1H3"
-363,CCCCCCCCOC(=O)c1ccc(cc1)N,-5.4,"InChI=1/C15H23NO2/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11H,2-7,12,16H2,1H3"
-364,Cc1cccc(c1)N=C(C)O,-2.09,"InChI=1/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)"
-365,CC[C@H]1CCCCN1,-0.35,"InChI=1/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m0/s1"
-366,CCCCOc1ccc(c(c1)N(CC)CC)C(=O)OCC,-3.84,"InChI=1/C17H27NO3/c1-5-9-12-21-14-10-11-15(17(19)20-8-4)16(13-14)18(6-2)7-3/h10-11,13H,5-9,12H2,1-4H3"
-367,C=CCc1ccc(cc1)OC,-2.92,"InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3"
-368,COc1c(c(c(c(c1O)Cl)Cl)Cl)Cl,-4.02,"InChI=1/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3"
-369,C=C(C)[C@@H]1CC=C(C)C(=O)C1,-2.06,"InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1"
-370,C1(=O)C(=NC(=O)N=C1O)O,-1.25,"InChI=1/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)"
-371,c1cncnc1O,0.59,"InChI=1/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)"
-372,C1CC(=O)N=C1O,0.3,"InChI=1/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)"
-373,C(CS(=O)CCCl)Cl,-1.16,InChI=1/C4H8Cl2OS/c5-1-3-8(7)4-2-6/h1-4H2
-374,C([C@@H](C(=O)O)N)C(=N)O,-0.74,"InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1"
-375,CC[C@H](C(=O)O)N,0.31,"InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H"
-376,c1cc(cnc1)O,-0.46,"InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H"
-377,c1c[nH]ccc1=O,1.02,"InChI=1/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)"
-378,c1nc2c(N)nc[nH]c2n1,-2.12,"InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)"
-379,CC1(C)C(=O)N(C(=O)N1Cl)Cl,-2.6,InChI=1/C5H6Cl2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3
-380,Cc1cc(nc(n1)S)O,-2.43,"InChI=1/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)"
-381,CC[C@@H]1C(=NC(=N1)O)O,-0.06,"InChI=1/C5H8N2O2/c1-2-3-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)/t3-/m1/s1"
-382,CC(=O)/N=c\1/n(C)nc(s1)S(=O)(=O)N,-1.83,"InChI=1/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4-"
-383,C[C@@H]1CCCC[C@@H]1NC(=Nc1ccccc1)O,-4.98,"InChI=1/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)/t11-,13+/m1/s1"
-384,c1cnc2c(cncn2)n1,0.02,InChI=1/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H
-385,CSc1ncc2c(nccn2)n1,-2.36,"InChI=1/C7H6N4S/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3"
-386,c1cnc2c(c(ncn2)S)n1,-2.77,"InChI=1/C6H4N4S/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)"
-387,Cn1c(=O)c2c([nH]c(n2)O)nc1O,-1.56,"InChI=1/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)"
-388,c1ccc(cc1)S(=O)(=O)N,-1.56,"InChI=1/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)"
-389,C1[C@H]([C@@H]2[C@@H]([C@H](CO2)ON(=O)=O)O1)ON(=O)=O,-2.63,"InChI=1/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1"
-390,CN(C)C(=S)SSC(=S)N(C)C,-3.9,InChI=1/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
-391,[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)O,0.35,"InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1"
-392,CCCCCOC(=N)O,-1.47,"InChI=1/C6H13NO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3,(H2,7,8)"
-393,CC(C)(C)COC(=N)O,-0.8,"InChI=1/C6H13NO2/c1-6(2,3)4-9-5(7)8/h4H2,1-3H3,(H2,7,8)"
-394,c1c(cc(c(c1Br)O)Br)C#N,-3.33,"InChI=1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H"
-395,c1c(cc(c(c1C(=O)O)O)I)I,-3.31,"InChI=1/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)/f/h11H"
-396,Cc1c2c(nccn2)ncn1,-0.47,"InChI=1/C7H6N4/c1-5-6-7(11-4-10-5)9-3-2-8-6/h2-4H,1H3"
-397,Cc1cnc2cncnc2n1,0.06,"InChI=1/C7H6N4/c1-5-2-9-6-3-8-4-10-7(6)11-5/h2-4H,1H3"
-398,COc1ncc2c(nccn2)n1,-1.11,"InChI=1/C7H6N4O/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3"
-399,COc1cnc2cncnc2n1,-0.91,"InChI=1/C7H6N4O/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3"
-400,CSc1c2c(nccn2)ncn1,-2.36,"InChI=1/C7H6N4S/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3"
-401,CSc1cnc2cncnc2n1,-1.55,"InChI=1/C7H6N4S/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3"
-402,c1ccc(c(c1)C=O)O,-0.86,"InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H"
-403,c1c(cc(c(c1O)O)O)C(=O)O,-1.16,"InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/f/h11H"
-404,C[C@@H]1CCCC(=O)C1,-1.87,"InChI=1/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m1/s1"
-405,CCCCCN=C(O)OC,-1.92,"InChI=1/C7H15NO2/c1-3-4-5-6-8-7(9)10-2/h3-6H2,1-2H3,(H,8,9)"
-406,c1cc(ccc1C(=O)O)C(F)(F)F,-1.6,"InChI=1/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)/f/h12H"
-407,c1ccc(c(c1)Cl)OCC(=O)O,-2.16,"InChI=1/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H"
-408,CC(=O)OC1CCCCC1,-1.67,"InChI=1/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3"
-409,COc1cc(ccc1O)C(=O)O,-2.05,"InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/f/h10H"
-410,CC(=O)c1ccc(cc1)N,-1.61,"InChI=1/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3"
-411,CNc1ccccc1C(=O)O,-2.88,"InChI=1/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/f/h10H"
-412,Cc1ccc(C)c(c1)O,-1.54,"InChI=1/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3"
-413,Cc1cccc(C)c1O,-1.31,"InChI=1/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3"
-414,Cc1ccc(cc1C)O,-1.41,"InChI=1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3"
-415,C1CC2C(C(C1O2)C(=O)O)C(=O)O,-0.27,"InChI=1/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/f/h9,11H"
-416,CCN(CC)C(=S)SCC(=C)Cl,-3.39,"InChI=1/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3"
-417,CC(C)CC(=O)CC(=O)C,-1.6,"InChI=1/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3"
-418,C[C@H]1CC[C@H](C)CC1,-4.47,"InChI=1/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8-"
-419,C[C@H]1CCCC[C@@H]1C,-4.27,"InChI=1/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1"
-420,CCCC1CCCC1,-4.74,"InChI=1/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3"
-421,CC(C(=O)O)Oc1ccc(cc1Cl)Cl,-2.45,"InChI=1/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/f/h12H"
-422,CC(C(=O)O)Oc1ccccc1Cl,-2.22,"InChI=1/C9H9ClO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)/f/h11H"
-423,Cc1cc(ccc1OCC(=O)O)Cl,-2.23,"InChI=1/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/f/h11H"
-424,c1ccc(cc1)CCC(=O)O,-1.41,"InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/f/h10H"
-425,COc1ccc(cc1)C(=O)OC,-2.41,"InChI=1/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3"
-426,Cc1cccc(c1)OC(=NC)O,-1.8,"InChI=1/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)"
-427,c1cc(c(cc1C[C@@H](C(=O)O)N)O)O,-1.6,"InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H"
-428,CC(C)(C(=O)O)C(C)(CC(=O)O)C(=O)O,-0.29,"InChI=1/C9H14O6/c1-8(2,6(12)13)9(3,7(14)15)4-5(10)11/h4H2,1-3H3,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H"
-429,C(CCCC(=O)O)CCCC(=O)O,-1.89,"InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/f/h10,12H"
-430,CCCCCCCCOC(=N)O,-3.3,"InChI=1/C9H19NO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H2,10,11)"
-431,C1=C[C@H]2[C@@H](C1)[C@@]1(C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl,-5.64,"InChI=1/C10H6Cl6/c11-6-7(12)9(14)5-3-1-2-4(5)8(6,13)10(9,15)16/h1-2,4-5H,3H2/t4-,5+,8+,9-/m0/s1"
-432,c1ccc(cc1)n1c(=O)c(c(cn1)N)Br,-3.12,"InChI=1/C10H8BrN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2"
-433,c1cc(ccc1N)S(=O)(=O)N=c1cncc[nH]1,-3.7,"InChI=1/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)"
-434,Cc1cc(ccc1O[C@H](C)C(=O)O)Cl,-2.55,"InChI=1/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1/f/h12H"
-435,C1CCc2cc(ccc2C1)O,-1.99,"InChI=1/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2"
-436,CCCN=C(NS(=O)(=O)c1ccc(cc1)Cl)O,-3.03,"InChI=1/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)"
-437,CC(C)c1ccc(C)c(c1)O,-2.08,"InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3"
-438,c1ccc(cc1)N(CCO)CCO,-0.73,"InChI=1/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2"
-439,CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O,-1.85,"InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1"
-440,C=C(C)[C@@H]1CC[C@@H](C)C(=O)C1,-2.18,"InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1"
-441,Cc1ccc2ccc(C)nc2c1,-1.94,"InChI=1/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3"
-442,Cc1ccnc(n1)NS(=O)(=O)c1ccc(cc1)N,-2.85,"InChI=1/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)"
-443,Cc1c(C)oc(n1)NS(=O)(=O)c1ccc(cc1)N,-2.44,"InChI=1/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)"
-444,CCSC(=O)N(CC(C)C)CC(C)C,-3.68,"InChI=1/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3"
-445,c1cc(ccc1O)O.C1=CC(=O)C=CC1=O,-1.73,"InChI=1/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H"
-446,C#C[C@@H](C)N(C)C(=O)Nc1ccc(cc1)Cl,-3.9,"InChI=1/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)/t9-/m1/s1"
-447,Cc1cc(nc(C)n1)NS(=O)(=O)c1ccc(cc1)N,-2.24,"InChI=1/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)"
-448,CC(C)(C)c1nnc(NS(=O)(=O)C2=CC[C@@H](CC2)N)s1,-3.74,"InChI=1/C12H20N4O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h6,8H,4-5,7,13H2,1-3H3,(H,15,16)/t8-/m0/s1"
-449,CCCCN=C(NS(=O)(=O)c1ccc(C)cc1)O,-3.39,"InChI=1/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)"
-450,CCCCN(CCCC)CCCC,-3.12,"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3"
-451,c1ccc(cc1)N=C(Nc1ccccc1)O,-3.15,"InChI=1/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)"
-452,Cc1c(cc(c(c1N(=O)=O)OC(=O)C)C(C)(C)C)N(=O)=O,-4.47,"InChI=1/C13H16N2O6/c1-7-10(14(17)18)6-9(13(3,4)5)12(21-8(2)16)11(7)15(19)20/h6H,1-5H3"
-453,CCCCCCCCCCCC(=O)OC,-4.69,"InChI=1/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3"
-454,c1ccc(c(c1)C(=C(Cl)Cl)c1ccc(cc1)Cl)Cl,-6.36,InChI=1/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H
-455,c1ccc2c(c1)C(=O)c1ccc(c(c1C2=O)O)O,-2.78,"InChI=1/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H"
-456,c1cc(c(c(c1)F)C(=NC(=O)Nc1ccc(cc1)Cl)O)F,-6.02,"InChI=1/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)"
-457,c1ccc(c(c1)[C@@H](c1ccc(cc1)Cl)C(Cl)Cl)Cl,-6.51,"InChI=1/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H/t13-/m1/s1"
-458,c1ccc(c(c1)C(=O)O)Nc1cccc(c1)C(F)(F)F,-4.36,"InChI=1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/f/h19H"
-459,c1ccc2c(c1)cc1ccccc1c2O,-4.73,"InChI=1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H"
-460,Cc1cccc(c1C)Nc1ccccc1C(=O)O,-2.28,"InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/f/h17H"
-461,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccccc1,-3.8,"InChI=1/C14H12F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9,18H,1H3"
-462,Cc1ccc2c(c1)sc(c1ccc(cc1)N)n2,-3.68,"InChI=1/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3"
-463,c1ccc(cc1)C[C@H](c1ccccc1)O,-2.52,"InChI=1/C14H14O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-/m1/s1"
-464,CCOP(=S)(OCC)Oc1ccc2c(C)c(c(=O)oc2c1)Cl,-5.38,"InChI=1/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3"
-465,CN(C)CCN(Cc1cccs1)c1ccccn1,-2.64,"InChI=1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3"
-466,C[C@H]1CCCC[C@H]1NC(=Nc1ccccc1)O,-4.11,"InChI=1/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)/t11-,13+/m0/s1"
-467,Cc1cccc(c1C)Nc1ccccc1C(=O)O,-3.78,"InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/f/h17H"
-468,CC(=CCc1c(ccc2ccc(=O)oc12)OC)C,-4.31,"InChI=1/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3"
-469,CCc1cccc(C)c1N([C@H](C)COC)C(=O)CCl,-2.73,"InChI=1/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m1/s1"
-470,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1,-1.89,"InChI=1/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14+,15+/m0/s1"
-471,CCCCCCCCCCCCCCC(=O)O,-4.31,"InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/f/h16H"
-472,CN(C)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)OC,-4.16,"InChI=1/C16H18N2O3/c1-18(2)16(19)17-12-4-6-14(7-5-12)21-15-10-8-13(20-3)9-11-15/h4-11H,1-3H3,(H,17,19)"
-473,CCCCCCCCCCCCCCCCO,-7.26,"InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3"
-474,c1ccc(c(c1)[C@@](c1ccc(cc1)Cl)(c1cncnc1)O)Cl,-4.38,"InChI=1/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H/t17-/m1/s1"
-475,CCN(CC)C(=O)[C@@H](C)Oc1cccc2ccccc12,-3.57,"InChI=1/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3/t13-/m1/s1"
-476,CNCCCN1c2ccccc2CCc2ccccc12,-3.66,"InChI=1/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3"
-477,CC[C@@H](c1ccc(cc1)O)[C@@H](CC)c1ccc(cc1)O,-4.43,"InChI=1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18-/m0/s1"
-478,C[C@@]12CC[C@H]3c4ccc(cc4CC[C@@H]3[C@H]1CC[C@@H]2O)O,-4.84,"InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m0/s1"
-479,C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](c1ccnc2ccccc12)O,-3.09,"InChI=1/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14+,18-,19-/m1/s1"
-480,C[C@]12CC[C@H](C[C@@H]1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21)O,-4.4,"InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,18-,19-/m0/s1"
-481,C[C@]12CC[C@H](C[C@@H]1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@@H]([C@@H]21)O)O,-3.59,"InChI=1/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14-,15-,17-,18-,19-/m0/s1"
-482,CN(C)CCC=C1c2ccccc2CCc2ccccc12,-4.46,"InChI=1/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3"
-483,CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)Cl)CC1,-4.4,"InChI=1/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3"
-484,C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c1ccnc2ccc(cc12)OC)O,-2.76,"InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m1/s1"
-485,Cc1c(CC(=O)O)c2cc(ccc2n1C(=O)C=Cc1ccccc1)OC,-5.54,"InChI=1/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)/f/h24H"
-486,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(c1)Oc1ccccc1,-6.29,"InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1"
-487,CN(C)[C@@H]1[C@H]2C[C@H]3C(=C([C@@]2(C(=O)C(=C1O)C(=N)O)O)O)C(=O)c1c(ccc(c1[C@@H]3O)Cl)O,-2.52,"InChI=1/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7+,14+,15+,21-/m0/s1"
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