adds the data folder

data/solubility-complete.csv

@@ -0,0 +1,1129 @@
+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

data/solubility-molecule-list.csv

@@ -0,0 +1,1129 @@
+Compound ID,smiles,logS
+Amigdalin,OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O ,-0.77
+Fenfuram,Cc1occc1C(=O)Nc2ccccc2,-3.3
+citral,CC(C)=CCCC(C)=CC(=O),-2.06
+Picene,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,-7.87
+Thiophene,c1ccsc1,-1.33
+benzothiazole,c2ccc1scnc1c2 ,-1.5
+"2,2,4,6,6'-PCB",Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,-7.32
+Estradiol,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,-5.03
+Dieldrin,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-6.29
+Rotenone,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,-4.42
+2-pyrrolidone,O=C1CCCN1,1.07
+2-Chloronapthalene,Clc1ccc2ccccc2c1,-4.14
+1-Pentene ,CCCC=C,-2.68
+Primidone,CCC1(C(=O)NCNC1=O)c2ccccc2,-2.64
+Tetradecane,CCCCCCCCCCCCCC,-7.96
+2-Chloropropane,CC(C)Cl,-1.41
+2-Methylbutanol,CCC(C)CO,-0.47
+Benzonitrile,N#Cc1ccccc1,-1.0
+Diazinon,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,-3.64
+2-Undecanol,CCCCCCCCCC(C)O,-2.94
+"2,2',3,4,6-PCB",Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,-7.43
+Lenacil,O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,-4.593999999999999
+Phorate,CCOP(=S)(OCC)SCSCC,-4.11
+Phenacetin,CCOc1ccc(NC(=O)C)cc1,-2.35
+Dinitramine,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,-5.47
+1-Heptanol,CCCCCCCO,-1.81
+Theophylline,Cn1c(=O)n(C)c2nc[nH]c2c1=O,-1.39
+Butethal,CCCCC1(CC)C(=O)NC(=O)NC1=O,-1.661
+"P,P'-DDE",ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-6.9
+Methyl octanoate,CCCCCCCC(=O)OC,-3.17
+"1,4-Diethylbenzene ",CCc1ccc(CC)cc1,-3.75
+Terbufos,CCOP(=S)(OCC)SCSC(C)(C)C,-4.755
+Phenmedipham,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,-4.805
+"1,1-Dichloroethylene",ClC(=C)Cl,-1.64
+1-Methylfluorene,Cc1cccc2c1Cc3ccccc32,-5.22
+Valeraldehyde,CCCCC=O,-0.85
+Diphenylamine,N(c1ccccc1)c2ccccc2,-3.504
+Fenothiocarb,CN(C)C(=O)SCCCCOc1ccccc1,-3.927
+Piperophos,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,-4.15
+1-Iodoheptane,CCCCCCCI,-4.81
+3-Chlorobiphenyl,c1c(Cl)cccc1c2ccccc2,-4.88
+4-Pentene-1-ol,OCCCC=C,-0.15
+Cyclobutyl-5-spirobarbituric acid,O=C2NC(=O)C1(CCC1)C(=O)N2,-1.655
+menthol,CC(C)C1CCC(C)CC1O ,-2.53
+Isopropyl formate,CC(C)OC=O,-0.63
+2-Heptanol ,CCCCCC(C)O,-1.55
+p-Bromoacetanilide,CC(=O)Nc1ccc(Br)cc1,-3.083
+brompyrazone,c1ccccc1n2ncc(N)c(Br)c2(=O),-3.127
+nifedipine,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,-4.76
+"2,7-dimethylquinoline",c2c(C)cc1nc(C)ccc1c2 ,-1.94
+1-Octyne ,CCCCCCC#C,-3.66
+cyclobarbital,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,-2.17
+Chrysene,c1ccc2c(c1)ccc3c4ccccc4ccc23,-8.057
+Bromacil,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,-2.523
+"2,2',3,3',5,6-PCB",Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-8.6
+2-Methylphenol,Cc1ccccc1O,-0.62
+"2,2,5-Trimethylhexane",CC(C)CCC(C)(C)C,-5.05
+"1,4-Dimethylnaphthalene ",Cc1ccc(C)c2ccccc12,-4.14
+6-Methylchrysene,Cc1cc2c3ccccc3ccc2c4ccccc14,-6.57
+2-Pentanone,CCCC(=O)C,-0.19
+"2,2',3,3',5,5',6,6'-PCB",Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-9.15
+Methyl butyrate,CCCOC(=O)CC,-0.82
+Triamcinolone,CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO,-3.68
+p-Aminophenol,Nc1ccc(O)cc1,-0.8
+Benznidazole,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,-2.81
+"Atovaquone(0,430mg/ml) - neutral",OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,-5.931
+Trietazine,CCNc1nc(Cl)nc(n1)N(CC)CC,-4.06
+Pyrazinamide,NC(=O)c1cnccn1,-0.667
+Carbromal,CCC(Br)(CC)C(=O)NC(N)=O,-2.68
+"2,2'-PCB",Clc1ccccc1c2ccccc2Cl ,-5.27
+nitrofurantoin,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,-3.38
+Nitrofen,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,-5.46
+Camphor,CC1(C)C2CCC1(C)C(=O)C2,-1.96
+5-Allyl-5-phenylbarbital,O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,-2.369
+Pentyl propanoate,CCCCC(=O)OCC,-2.25
+Isopentyl acetate,CC(C)CCOC(=O)C,-1.92
+3-Hexanoyloxymethylphenyltoin,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-5.886
+"2,3',5-PCB",Clc1cccc(c1)c2cc(Cl)ccc2Cl ,-6.01
+1-Bromopropane,CCCBr,-1.73
+Propiconazole,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,-3.4930000000000003
+Formothion,COP(=S)(OC)SCC(=O)N(C)C=O,-1.995
+4-methylpteridine,Cc1ncnc2nccnc12,-0.466
+Thiourea,NC(=S)N,0.32
+p-Xylene ,Cc1ccc(C)cc1,-2.77
+"1,2-Diethylbenzene",CCc1ccccc1CC,-3.28
+Hexachloroethane,ClC(Cl)(Cl)C(Cl)(Cl)Cl,-3.67
+Flucythrinate,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,-6.876
+1-Nitropropane,CCCN(=O)=O,-0.8
+Menthone,CC(C)C1CCC(C)CC1=O,-2.35
+RTI 24,CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,-5.36
+"2,3-Dichloronitrobenzene",O=N(=O)c1c(Cl)c(Cl)ccc1,-3.48
+thiamylal,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,-3.46
+Fluoranthene,c1ccc2c(c1)c3cccc4cccc2c34,-6.0
+Propylisopropylether,CCCOC(C)C,-1.34
+"1,3-Dimethylnaphthalene",Cc1cc(C)c2ccccc2c1,-4.29
+diethylstilbestrol,CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,-4.07
+Chlorothalonil,c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,-5.64
+"2,3',4',5-PCB",Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,-7.25
+styrene oxide,C1OC1c2ccccc2 ,-1.6
+Isopropylbenzene ,CC(C)c1ccccc1,-3.27
+Deoxycorticosterone,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,-3.45
+chlorquinox,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,-5.43
+L-arabinose,C1OC(O)C(O)C(O)C1O,0.39
+Dichloromethane,ClCCl,-0.63
+1-Ethylnaphthalene ,CCc1cccc2ccccc12,-4.17
+Methyl formate,COC=O,0.58
+o-Nitrophenol,Oc1ccccc1N(=O)=O,-1.74
+thymine,Cc1c[nH]c(=O)[nH]c1=O ,-1.506
+2-Methylpropane,CC(C)C,-2.55
+Inosine,OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,-1.23
+Ioxynil,Oc1c(I)cc(C#N)cc1I,-3.61
+Niclosamide,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,-4.7
+Pentane,CCCCC,-3.18
+Phenol,c1ccccc1O,0.0
+2-aminoanthracene,Nc3ccc2cc1ccccc1cc2c3 ,-5.17
+theobromine,Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,-2.523
+Isoquinoline,c1ccc2cnccc2c1,-1.45
+Anilofos,COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,-4.432
+Hexylbenzene ,CCCCCCc1ccccc1,-5.21
+2-Chlorobiphenyl,Clc1ccccc1c2ccccc2,-4.54
+2-Methyl-1-Pentene,CCCC(=C)C,-3.03
+"2,3,4-Trimethylpentane",CC(C)C(C)C(C)C,-4.8
+Pentachlorobenzene,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,-5.65
+m-Nitrophenol,Oc1cccc(c1)N(=O)=O,-1.01
+1-Decene,CCCCCCCCC=C,-5.51
+Glyceryl triacetate,CC(=O)OCC(COC(=O)C)OC(=O)C,-0.6
+dimethirimol,CCCCc1c(C)nc(nc1O)N(C)C ,-2.24
+Cyfluthrin,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,-7.337000000000001
+Pyridine,c1ccncc1,0.76
+1-Bromoheptane,CCCCCCCBr,-4.43
+"3,4-Dimethylpyridine",Cc1ccncc1C,0.36
+Fludrocortisone,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,-3.43
+ethiofencarb,CCSCc1ccccc1OC(=O)NC ,-2.09
+Malonic acid diethylester,CCOC(=O)CC(=O)OCC,-0.82
+d-Limonene,CC1=CCC(CC1)C(C)=C,-4.26
+Indan,C1Cc2ccccc2C1,-3.04
+p-t-Butylphenol,CC(C)(C)c1ccc(O)cc1,-2.41
+Cyclopropyl-5-spirobarbituric acid,O=C2NC(=O)C1(CC1)C(=O)N2 ,-1.886
+m-Chloroiodobenzene,Clc1cccc(I)c1,-3.55
+1-Bromonapthalene,Brc1cccc2ccccc12,-4.35
+trans-2-Pentene ,CC/C=C/C,-2.54
+"2,6-Dimethylpyridine",Cc1cccc(C)n1,0.45
+Trichloroethylene,ClC=C(Cl)Cl,-1.96
+1-Napthylamine,Nc1cccc2ccccc12,-1.92
+m-Xylene ,Cc1cccc(C)c1,-2.82
+2-hydroxypteridine,Oc2ncc1nccnc1n2,-1.947
+Methanol,CO,1.57
+Amobarbital,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,-2.468
+2-Butanone,CCC(=O)C,0.52
+5-fluorouracil,Fc1c[nH]c(=O)[nH]c1=O ,-1.077
+tubercidin,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,-1.95
+"1,3-Benzenediol",Oc1cccc(O)c1,0.81
+1-Hexanol,CCCCCCO,-1.24
+1-Chloropentane,CCCCCCl,-2.73
+"1,3-Butadiene",C=CC=C,-1.87
+Propyl acetate,CCCOC(=O)C,-0.72
+"5,6,7,8-tetrahydro-2-naphthol",Oc2ccc1CCCCc1c2 ,-1.99
+chloroacetamide,NC(=O)CCl ,-0.02
+Iodofenphos,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,-6.62
+4-Chlorotoluene,Cc1ccc(Cl)cc1,-3.08
+Metribuzin,CSc1nnc(c(=O)n1N)C(C)(C)C,-2.253
+Tricresyl phosphate,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,-6.01
+Caproaldehyde,CCCCCC=O,-1.3
+Butamben,CCCCOC(=O)c1ccc(N)cc1,-3.082
+RTI 3,O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,-3.043
+Nerol,CC(C)=CCC/C(C)=C\CO,-2.46
+"2,4'-PCB",Clc1ccc(cc1)c2ccccc2Cl ,-5.28
+3-Octanoyloxymethylphenytoin,O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-6.523
+Nitroethane,CCN(=O)=O,-0.22
+Ethalfluralin,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-6.124
+"1,2,3,4-Tetrachlorobenzene",Clc1ccc(Cl)c(Cl)c1Cl,-4.57
+Meprobamate,CCCC(C)(COC(N)=O)COC(N)=O ,-1.807
+pregnenolone,CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,-4.65
+Iodomethane,CI,-1.0
+cycloheximide,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,-1.13
+3-Heptanoyloxymethylphenytoin,O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-6.301
+isophorone,CC1=CC(=O)CC(C)(C)C1 ,-1.06
+Butabarbital,O=C1NC(=O)NC(=O)C1(CC)C(C)CC,-2.39
+5-Nonanone,CCCCC(=O)CCCC,-2.58
+Glutethimide,CCC1(CCC(=O)NC1=O)c2ccccc2 ,-2.337
+3-Methylpentane,CCC(C)CC,-3.68
+Etofenprox,CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,-8.6
+Methaqualone,Cc1ccccc1n3c(C)nc2ccccc2c3=O,-2.925
+Chloroacetonitrile,ClCC#N,-0.092
+Trichloronate,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,-5.752000000000001
+Ethisterone,CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,-5.66
+Pyridazine,c1ccnnc1,1.1
+"1,2,3,5-Tetrachlorobenzene",Clc1cc(Cl)c(Cl)c(Cl)c1,-4.63
+Diosgenin,C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,-7.32
+o-Aminophenol,Nc1ccccc1O,-0.72
+Ethyl nonanoate,CCCCCCCCC(=O)OCC,-3.8
+metalaxyl,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,-1.601
+Propoxur,CNC(=O)Oc1ccccc1OC(C)C,-2.05
+2-Chlorobutane,CCC(C)Cl,-1.96
+2-Napthol,Oc1ccc2ccccc2c1,-2.28
+Oxadiazon,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,-5.696000000000001
+1-Hexyne ,CCCCC#C,-2.36
+1-Nonyne ,CCCCCCCC#C,-4.24
+2-Chlorotoluene,Cc1ccccc1Cl,-3.52
+Diisopropyl ether ,CC(C)OC(C)C,-1.1
+Dapsone,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,-3.094
+Methyl hydrazine,CNN,1.34
+Propyne,CC#C,-0.41
+Phoxim,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,-4.862
+Propetamphos,CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C,-3.408
+Acrolein,C=CC=O,0.57
+Hypoxanthine,O=c1[nH]cnc2nc[nH]c12 ,-2.296
+6-hydroxyquinoline,Oc2ccc1ncccc1c2 ,-2.16
+Fluorobenzene,Fc1ccccc1,-1.8
+1-Chloropropane,CCCCl,-1.47
+Ethyl acetate,CCOC(=O)C,-0.04
+"2,2-Dimethylpentane",CCCC(C)(C)C,-4.36
+Pentamethylbenzene,Cc1cc(C)c(C)c(C)c1C,-4.0
+eucalyptol,CC12CCC(CC1)C(C)(C)O2 ,-1.64
+dibutyl sebacate,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,-3.896
+"4,4'-PCB",Clc1ccc(cc1)c2ccc(Cl)cc2 ,-6.56
+"2,3-Dimethylpyridine",Cc1cccnc1C,0.38
+Carvone,CC(=C)C1CC=C(C)C(=O)C1,-2.06
+Carbophenthion,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,-5.736000000000001
+"Etoposide (148-167,25mg/ml)",COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67,-3.571
+Perylene,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,-8.804
+"2,4-Dinitrotoluene",Cc1ccc(cc1N(=O)=O)N(=O)=O,-2.82
+2-bromonaphthalene,c1c(Br)ccc2ccccc12 ,-4.4
+Formetanate,CNC(=O)Oc1cccc(N=CN(C)C)c1,-2.34
+6-methoxypteridine,COc2cnc1ncncc1n2,-1.139
+nevirapine,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,-3.19
+Isazofos,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,-3.658
+"2-Methyl-1,3-Butadiene ",CC(=C)C=C,-2.03
+linalool,CC(C)=CCCC(O)(C)C=C,-1.99
+Fenthion,COP(=S)(OC)Oc1ccc(SC)c(C)c1,-4.57
+Cyclohexanol ,OC1CCCCC1,-0.44
+5-Allyl-5-methylbarbital,O=C1NC(=O)NC(=O)C1(C)CC=C,-1.16
+Epiandrosterone,CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,-4.16
+mannitol,OCC(O)C(O)C(O)C(O)CO ,0.06
+4-Methylbiphenyl,Cc1ccc(cc1)c2ccccc2,-4.62
+Atrazine,CCNc1nc(Cl)nc(NC(C)C)n1,-3.85
+Phenylthiourea,NC(=S)Nc1ccccc1,-1.77
+4-Heptanone,CCCC(=O)CCC,-1.3
+"3,3-Dimethyl-2-butanone",CC(=O)C(C)(C)C,-0.72
+4-Chlorophenol ,Oc1ccc(Cl)cc1,-0.7
+Cyclohexanone,O=C1CCCCC1,-0.6
+m-Methylaniline,Cc1cccc(N)c1,-0.85
+Trichloroacetonitrile,ClC(Cl)(Cl)C#N,-2.168
+norflurazon,CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,-4.046
+2-Decanone,CCCCCCCCC(=O)C,-3.3
+Ipazine,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,-3.785
+Benzocaine,CCOC(=O)c1ccc(N)cc1,-2.616
+"1,2,4-Trichlorobenzene",Clc1ccc(Cl)c(Cl)c1,-3.59
+Triazolam,Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,-4.09
+"1,2-Benzenediol",Oc1ccccc1O,0.62
+Reverse Transcriptase inhibitor 1,CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,-2.62
+Dimethyl sulfide,CSC,-0.45
+2-Bromotoluene,Cc1ccccc1Br,-2.23
+O-Ethyl carbamate,CCOC(=O)N,0.85
+megestrol acetate,CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,-5.35
+"2,4-Dimethyl-3-pentanol",CC(C)C(O)C(C)C,-1.22
+Napthalene,c1ccc2ccccc2c1,-3.6
+N-Ethylaniline,CCNc1ccccc1,-1.7
+Phenytoin,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,-4.097
+"7,12-Dimethylbenz(a)anthracene",Cc1c2ccccc2c(C)c3ccc4ccccc4c13,-7.02
+Dialifor,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,-6.34
+Methoxychlor,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,-6.89
+TEFLUBENZURON,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,-7.28
+3-Pentanoyloxymethylphenytoin,O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.678
+Monuron,CN(C)C(=O)Nc1ccc(Cl)cc1,-2.89
+Flutriafol,OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,-3.37
+triamcinolone diacetate,CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O ,-4.13
+1-Bromobutane,CCCCBr,-2.37
+"1,2,4,5-Tetrabromobenzene",Brc1cc(Br)c(Br)cc1Br,-6.98
+4-Methyl-2-pentanone,CC(C)CC(=O)C,-0.74
+cycloate,CCSC(=O)N(CC)C1CCCCC1 ,-3.4
+4-Chloroanisole,COc1ccc(Cl)cc1,-2.78
+Deltamethrin,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.402000000000001
+Talbutal,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,-2.016
+Fenitrothion,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,-4.04
+1-Iodonapthalene,Ic1cccc2ccccc12,-4.55
+Sorbitol,OCC(O)C(O)C(O)C(O)CO,1.09
+Ethanethiol,CCS,-0.6
+"1,1,2-Trichloroethane",ClCC(Cl)Cl,-1.48
+Pyrolan,CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,-2.09
+o-Hydroxybenzamide,NC(=O)c1ccccc1O,-1.82
+o-Nitrotoluene,Cc1ccccc1N(=O)=O,-2.33
+"5,5-Diisopropylbarbital",O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,-2.766
+2-Ethyltoluene,CCc1ccccc1C,-3.21
+1-Chloroheptane,CCCCCCCCl,-4.0
+Barbital,O=C1NC(=O)NC(=O)C1(CC)CC,-2.4
+Bibenzyl ,C(Cc1ccccc1)c2ccccc2,-4.62
+"1,1,2,2-Tetrachloroethane",ClC(Cl)C(Cl)Cl,-1.74
+RTI 23,CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,-5.153
+2-Methylphenanthrene,Cc1ccc2c(ccc3ccccc32)c1,-5.84
+dibutylphthalate,CCCCOC(=O)c1ccccc1C(=O)OCCCC ,-4.4
+tetrachloroguaiacol,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,-4.02
+Dimecron,CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl,0.523
+Equilin,CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,-5.282
+Chlorimuron-ethyl (ph 7),CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,-4.5760000000000005
+p-Nitroanisole,COc1ccc(cc1)N(=O)=O,-2.41
+1-Chlorohexane,CCCCCCCl,-3.12
+"2,2',3,3',4,4',5,5'-PCB",Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-9.16
+Raffinose,OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,-0.41
+hexacosane,CCCCCCCCCCCCCCCCCCCCCCCCCC,-8.334
+RTI 5,CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,-3.324
+"1,1-Dichloroethane",CC(Cl)Cl,-1.29
+Sulfanilamide,Nc1ccc(cc1)S(N)(=O)=O,-1.34
+Isopropalin,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,-6.49
+Lindane,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-4.64
+Isofenphos,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,-4.194
+"1,2,3-Trichlorobenzene",Clc1cccc(Cl)c1Cl,-4.0
+Tetrachloromethane,ClC(Cl)(Cl)Cl,-2.31
+"3,4-Dichloronitrobenzene",O=N(=O)c1cc(Cl)c(Cl)cc1,-3.2
+Cyclooctanol,OC1CCCCCCC1,-1.29
+17a-Methyltestosterone,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,-3.999
+Dulcin,CCOc1ccc(NC(N)=O)cc1,-2.17
+"trans-1,4-Dimethylcyclohexane",C/C1CCC(\C)CC1,-4.47
+"1,7-phenantroline",c1cnc2c(c1)ccc3ncccc23,-2.68
+Methyl t-butyl ether ,COC(C)(C)C,-0.24
+Anethole,COc1ccc(C=CC)cc1,-3.13
+1-Hexadecanol,CCCCCCCCCCCCCCCCO,-7.0
+uracil,O=c1cc[nH]c(=O)[nH]1 ,-1.4880000000000002
+adenine,Nc1ncnc2nc[nH]c12 ,-2.12
+"2,2',3,4,5-PCB",Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,-7.21
+Ancymidol,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,-2.596
+Benzo(b)fluoranthene,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,-8.23
+Carbanilide,O=C(Nc1ccccc1)Nc2ccccc2,-3.15
+phenobarbital,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,-2.322
+"2',3,4-PCB",Clc1ccc(cc1)c2cccc(Cl)c2Cl ,-6.29
+Isoproturon,CC(C)c1ccc(NC(=O)N(C)C)cc1,-3.536
+Azintamide,CCN(CC)C(=O)CSc1ccc(Cl)nn1,-1.716
+"2,2-Dimethyl-1-butanol",CCC(C)(C)CO,-1.04
+Ethyl pentanoate,CCCOC(=O)CCC,-1.75
+"2,4,6-Trinitrotoluene",Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,-3.22
+Bensulide,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,-4.2
+Cycloheptane,C1CCCCCC1,-3.51
+Propyl formate,CCCOC=O,-0.49
+2-Isopropyltoluene,CC(C)c1ccccc1C,-3.76
+m-Chloroaniline,Nc1cccc(Cl)c1,-1.37
+"2,4-Dimethylpentane",CC(C)CC(C)C,-4.26
+Dibenzofurane,o1c2ccccc2c3ccccc13,-4.6
+ethofumesate,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,-3.42
+Fluometuron,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,-3.43
+Acridine,c3ccc2nc1ccccc1cc2c3,-3.67
+Cortisone,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.11
+glucose,OCC1OC(O)C(O)C(O)C1O,0.74
+3-Methylphenol,Cc1cccc(O)c1,-0.68
+Indapamide,CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,-3.5860000000000003
+Lovastatin,CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 ,-6.005
+"1,4-Dinitrobenzene",O=N(=O)c1ccc(cc1)N(=O)=O,-3.39
+Reposal,CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,-2.696
+Ethyl decanoate,CCCCCCCCCC(=O)OCC,-4.1
+Fenuron,CN(C)C(=O)Nc1ccccc1,-1.6
+Ethyl propyl ether,CCCOCC,-0.66
+2-Propanol,CC(C)O,0.43
+2-Methylnapthalene,Cc1ccc2ccccc2c1,-3.77
+Chlorodibromethane,ClC(Br)Br,-1.9
+Hexestrol,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.43
+Malathion,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,-3.37
+Benzylchloride,ClCc1ccccc1,-2.39
+t-Crotonaldehyde,C/C=C/C=O,0.32
+Chlorbromuron,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,-3.924
+"9,10-Dimethylanthracene",Cc1c2ccccc2c(C)c3ccccc13,-6.57
+Methyl hexanoate,CCCCCC(=O)OC,-1.87
+Dimefuron,CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,-4.328
+p-Fluoroacetanilide,CC(=O)Nc1ccc(F)cc1,-1.78
+alachlor,CCc1cccc(CC)c1N(COC)C(=O)CCl ,-3.26
+Cyclohexene,C1CCC=CC1,-2.59
+Hydrocortisone ,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.09
+Pyrimidine,c1cncnc1,1.1
+p-Chloronitrobenzene,Clc1ccc(cc1)N(=O)=O,-2.92
+Methyl propionate,CCC(=O)OC,-0.14
+o-Chloronitrobenzene,Clc1ccccc1N(=O)=O,-2.55
+Neburon,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-4.77
+Buthidazole,CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,-1.877
+Nitrobenzene,O=N(=O)c1ccccc1,-1.8
+Iodobenzene,Ic1ccccc1,-3.01
+Metolazone,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,-3.78
+Methocarbamol,COc1ccccc1OCC(O)COC(N)=O,-0.985
+butachlor,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,-4.19
+"2,3-Dichlorophenol",Oc1cccc(Cl)c1Cl,-1.3
+Propyl butyrate,CCCC(=O)OC,-1.92
+Propanil,CCC(=O)Nc1ccc(Cl)c(Cl)c1,-3.0
+Triamterene,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,-2.404
+Ethyl hexanoate,CCCCCC(=O)OCC,-2.35
+chloralose,OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,-1.84
+Amitraz,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,-5.47
+Prometon,COc1nc(NC(C)C)nc(NC(C)C)n1,-2.478
+1-Octene ,CCCCCCC=C,-4.44
+p-Methylaniline ,Cc1ccc(N)cc1,-1.21
+aminothiazole,Nc1nccs1 ,-0.36
+Metolcarb,c1ccccc1(OC(=O)NC),-1.803
+3-Hexanol,CCCC(O)CC,-0.8
+9-anthrol,c3ccc2c(O)c1ccccc1cc2c3 ,-4.73
+2-Methylanthracene,Cc1ccc2cc3ccccc3cc2c1,-6.96
+"1,2,3-Trimethylbenzene ",Cc1cccc(C)c1C,-3.2
+Aminocarb,CNC(=O)Oc1ccc(N(C)C)c(C)c1,-2.36
+2-Nonanol,CCCCCCCC(C)O,-2.74
+Methyldymron,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,-3.35
+3-Hexanone,CCCC(=O)CC,-0.83
+bromoxynil,Oc1c(Br)cc(C#N)cc1Br ,-3.33
+"3,4-PCB",Clc1ccc(cc1Cl)c2ccccc2 ,-6.39
+Mefenacet,CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,-4.873
+5-hydroxyquinoline,Oc1cccc2ncccc12 ,-2.54
+Carboxin,CC1=C(SCCO1)C(=O)Nc2ccccc2,-3.14
+Ethoxyzolamide,CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,-3.81
+Pentachlorophenol,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-4.28
+Bromochloromethane,ClCBr,-0.89
+metharbital,CCC1(CC)C(=O)NC(=O)N(C)C1=O ,-2.23
+deoxycorticosterone acetate,CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-4.63
+benzylurea,NC(=O)NCc1ccccc1 ,-0.95
+Chlortoluron,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,-3.483
+Linuron,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.592
+Cycloheptanol,OC1CCCCCC1,-0.88
+Thiamphenicol,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,-2.154
+thiopental,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,-3.36
+acetazolamide,CC(=O)Nc1nnc(s1)S(N)(=O)=O ,-2.36
+p-Nitrophenol,Oc1ccc(cc1)N(=O)=O,-0.74
+Aldrin,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,-6.307
+Tetrahydrofurane ,C1CCOC1,0.49
+o-Nitroaniline,Nc1ccccc1N(=O)=O,-1.96
+"2,2',3,3'-PCB",Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,-7.28
+phenylbutazone,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,-3.81
+"2,6-Dinitrotoluene",Cc1c(cccc1N(=O)=O)N(=O)=O,-3.0
+Progesterone,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,-4.42
+Chlorazine,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,-4.4110000000000005
+captafol,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,-5.4
+"1,2,4-tribromobenzene",c1(Br)c(Br)cc(Br)cc1,-4.5
+Oxazepam,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,-3.952
+Secobarbital,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,-2.356
+Carvacrol,c1(O)c(C)ccc(C(C)C)c1,-2.08
+rhodanine,C1SC(=S)NC1(=O),-1.77
+Morin,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,-3.083
+Kepone,ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,-5.259
+Disulfiram,CCN(CC)C(=S)SSC(=S)N(CC)CC,-4.86
+Cyclohexane,C1CCCCC1,-3.1
+Dienochlor,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,-7.278
+chlordimeform,CN(C)C=Nc1ccc(Cl)cc1C,-2.86
+Equilenin,CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,-5.24
+1-Octanol,CCCCCCCCO,-2.39
+Diethyl sulfide,CCSCC,-1.34
+"1,2-Dichloroethane",ClCCCl,-1.06
+2-Chloro-2-methylbutane,CCC(C)(C)Cl,-2.51
+1-Chloro-2-bromoethane,ClCCBr,-1.32
+p-Nitroaniline,Nc1ccc(cc1)N(=O)=O,-2.37
+Lactose,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,-0.244
+RTI 2,CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,-2.86
+Chlorobenzene,Clc1ccccc1,-2.38
+1-Nonene ,CCCCCCCC=C,-5.05
+p-Bromoiodobenzene,Brc1ccc(I)cc1,-4.56
+3-Methyl-3-pentanol,CCC(C)(O)CC,-0.36
+Pentylbenzene,CCCCCc1ccccc1,-4.64
+allantoin,NC(=O)NC1NC(=O)NC1=O ,-1.6
+Glafenine,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,-4.571000000000001
+DDD,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-7.2
+testosterone acetate,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.184
+1-Chloronapthalene,Clc1cccc2ccccc12,-3.93
+RTI 19,CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,-4.749
+2-Hexanol,CCCCC(C)O,-0.89
+Propylcyclopentane,CCCC1CCCC1,-4.74
+Etomidate,CCOC(=O)c1cncn1C(C)c2ccccc2,-4.735
+"3,4-Dichlorophenol",Oc1ccc(Cl)c(Cl)c1,-1.25
+Cypermethrin,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.017000000000001
+Benzoxazole,c2ccc1ocnc1c2,-1.16
+1-Pentanol,CCCCCO,-0.6
+"N,N-Diethylaniline",CCN(CC)c1ccccc1,-3.03
+"1,3-Difluorobenzene",Fc1cccc(F)c1,-2.0
+3-chloropropionitrile,ClCCC#N ,-0.29
+t-Pentylbenzene,CC(C)(C)Cc1ccccc1,-4.15
+5-Ethyl-5-phenylbarbital,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,-2.322
+o-Chloroiodobenzene,Clc1ccccc1I,-3.54
+Benzotriazole,c2ccc1[nH]nnc1c2,-0.78
+Carbofuran,CNC(=O)Oc1cccc2CC(C)(C)Oc12,-2.8
+"2,6-Dimethylphenol",Cc1cccc(C)c1O,-1.29
+3-Methyl-2-butanol,CC(C)C(C)O,-0.18
+benzhydrol,c1ccccc1C(O)c2ccccc2,-2.55
+Methyl decanoate,CCCCCCCCCC(=O)OC,-4.69
+Dicapthon,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,-4.31
+1-Bromo-2-methylpropane,CC(C)CBr,-2.43
+Iodoethane,CCI,-1.6
+Pirimicarb,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,-1.95
+1-Bromohexane,CCCCCCBr,-3.81
+2-Methylpentane,CCCC(C)C,-3.74
+Tetrafluthrin,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,-7.321000000000001
+Metolachlor,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,-2.73
+nifuroxime,ON=Cc1ccc(o1)N(=O)=O ,-2.19
+Fluvalinate,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.003
+Amitrole,Nc1nc[nH]n1,0.522
+Tribromomethane,BrC(Br)Br,-1.91
+Trichlorfon,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,-0.22
+Phosalone,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,-5.233
+Phenylmethanol,OCc1ccccc1,-0.4
+Coumatetralyl,O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,-2.84
+4-Bromophenol,Oc1ccc(Br)cc1,-1.09
+2-Bromopropane,CC(C)Br,-1.59
+"2,2,4-Trimethylpentane",CC(C)CC(C)(C)C,-4.74
+"1,3,5-Trinitrobenzene",O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,-2.89
+Nimetazepam,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,-3.796
+Propane,CCC,-1.94
+Minoxidil,Nc1cc(nc(N)n1=O)N2CCCCC2 ,-1.989
+1-aminoacridine,Nc2cccc3nc1ccccc1cc23 ,-4.22
+Benzo(k)fluoranthene,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,-8.49
+Dicofol,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-5.666
+Acenapthene,C1Cc2cccc3cccc1c23,-4.63
+Dialifos,CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,-6.34
+"1,4-Dibromobenzene",Brc1ccc(Br)cc1,-4.07
+Methazole,Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,-2.82
+p-Phenylphenol,Oc1ccc(cc1)c2ccccc2,-3.48
+pyracarbolid,CC1=C(CCCO1)C(=O)Nc2ccccc2 ,-2.56
+Ethyl vinyl ether,CCOC=C,-0.85
+1-Butyne,CCC#C,-1.24
+4-methoxypteridine,COc1ncnc2nccnc12 ,-1.11
+3-Methyl-3-heptanol,CCCCC(C)(O)CC,-1.6
+"1,4-Dichlorobenzene",Clc1ccc(Cl)cc1,-3.27
+3-Ethanoyloxymethylphenytoin,O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.47
+"Sparsomycin (3,8mg/ml)",CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,-1.981
+3-methylindole,Cc1c[nH]c2ccccc12 ,-2.42
+2-methoxypteridine,COc2ncc1nccnc1n2,-1.11
+Dioxacarb,CNC(=O)Oc1ccccc1C2OCCO2,-1.57
+isocarbamid,C1N(C(=O)NCC(C)C)C(=O)NC1,-2.15
+Acetonitrile,CC#N,0.26
+Fenoxycarb,CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,-4.7
+acetyl sulfisoxazole,CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,-3.59
+"1,1,1,2-Tetrachloroethane",ClCC(Cl)(Cl)Cl,-2.18
+1-Butanol,CCCCO,0.0
+Siduron,CC1CCCCC1NC(=O)Nc2ccccc2,-4.11
+"1,3,5-Trichlorobenzene",Clc1cc(Cl)cc(Cl)c1,-4.48
+Furfural,O=Cc1ccco1,-0.1
+3-Methylbutan-1-ol,CC(C)CCO,-0.51
+piperonal,O=Cc2ccc1OCOc1c2 ,-1.63
+2-Methylpropene,CC(=C)C,-2.33
+Benzaldehyde,O=Cc1ccccc1,-1.19
+"2,3-Dimethyl-1,3-Butadiene",CC(=C)C(=C)C,-2.4
+Benfuracarb,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,-4.71
+RTI 10,O2c1ccccc1N(C)C(=O)c3cccnc23 ,-3.672
+Fluorene ,C1c2ccccc2c3ccccc13,-5.0
+Methylcyclohexane ,CC1CCCCC1,-3.85
+sulfaguanidine,NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,-1.99
+Methylparaben,COC(=O)c1ccc(O)cc1,-1.827
+2-Methyltetrahydrofurane,CC1CCCO1,0.11
+Santonin,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,-3.09
+Salicin,OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,-0.85
+1-Iodopropane,CCCI,-2.29
+Ametryn,CCNc1nc(NC(C)C)nc(SC)n1,-3.04
+1-Propanol,CCCO,0.62
+Hydroxyprogesterone-17a,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,-3.817
+2-Pentanol,CCCC(C)O,-0.29
+benzoin,OC(C(=O)c1ccccc1)c2ccccc2,-2.85
+"2,4-Dimethylphenol",Cc1ccc(O)c(C)c1,-1.19
+m-Chloronitrobenzene ,Clc1cccc(c1)N(=O)=O,-2.77
+ampyrone,Cc2c(N)c(=O)n(c1ccccc1)n2C,-0.624
+"2,2',4,5'-PCB",Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,-6.57
+"Hexachloro-1,3-butadiene",ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,-4.92
+Terbutryn,CCNc1nc(NC(C)(C)C)nc(SC)n1,-4.0
+3-Methyl-2-pentanol,CCC(C)CCO,-0.71
+2-methylpteridine,Cc2ncc1nccnc1n2,-0.12
+Danazol,CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,-5.507000000000001
+1-Iodobutane,CCCCI,-2.96
+2-Bromonapthalene,Brc1ccc2ccccc2c1,-4.4
+"Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL)",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 ,-4.081
+Benzyltrifluoride,FC(F)(F)c1ccccc1,-2.51
+Dihexyl phthalate,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,-6.144
+Dibenzothiophene,c1ccc2c(c1)sc3ccccc23,-4.38
+"2,3',4,4'-PCB",Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,-7.8
+"2,2',3,3',4,4'-PCB",Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,-8.01
+Warfarin,CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,-3.893
+hydrobenzoin,c1ccccc1C(O)C(O)c2ccccc2,-1.93
+Dimethyl phthalate,COC(=O)c1ccccc1C(=O)OC,-1.66
+Ethyl octanoate,CCCCCCCC(=O)OCC,-3.39
+Diethyldisulfide,CCSSCC,-2.42
+"1,2-Diethoxyethane ",CCOCCOCC,-0.77
+"1,2,4,5-Tetrachlorobenzene",Clc1cc(Cl)c(Cl)cc1Cl,-5.56
+p-benzidine,Nc1ccc(cc1)c2ccc(N)cc2,-2.7
+1-Heptene,CCCCCC=C,-3.73
+Ethirimol,CCCCc1c(C)nc(NCC)[nH]c1=O,-3.028
+Pentobarbital,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,-2.39
+o-Chloroaniline,Nc1ccccc1Cl,-1.52
+3-Chloroanisole,COc1cccc(Cl)c1,-2.78
+Pebulate,CCCCN(CC)C(=O)SCCC,-3.53
+Butyl acetate,CCCCOC=O,-1.37
+Prednisolone,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,-3.18
+Bromodichloromethane,BrC(Cl)Cl,-1.54
+adrenosterone,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,-3.48
+p-terphenyl,c1ccc(cc1)c2ccc(cc2)c3ccccc3,-7.11
+p-Hydroxybenzaldehyde ,Oc1ccc(C=O)cc1,-0.96
+Bromomethane,CBr,-0.79
+Perfluidone,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,-3.8
+Coumachlor,CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,-5.839
+2-Ethylnaphthalene,CCc1ccc2ccccc2c1,-4.29
+5-methylcytosine,Nc1c(C)c[nH]c(=O)n1 ,-1.4580000000000002
+"2,3,4,5,6-PCB",Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,-7.92
+benodanil,c1c(NC(=O)c2ccccc2(I))cccc1,-4.21
+Riboflavin,Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C,-3.685
+o-Fluorobromobenzene,Fc1ccccc1Br,-2.7
+"2,4-Dichlorophenol ",Oc1ccc(Cl)cc1Cl,-1.55
+Permethrin,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,-6.291
+piroxicam,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,-4.16
+3-Propanoyloxymethylphenytoin,O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.907
+Cyclopentane ,C1CCCC1,-2.64
+o-Toluidine,Cc1ccccc1N,-2.21
+Estragole,c1(OC)ccc(CC=C)cc1,-2.92
+karbutilate,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,-2.93
+3-Methyl-1-Butene,CC(C)C=C,-2.73
+2-Hydroxypyridine,Oc1ccccn1,1.02
+Ethane,CC,-1.36
+"1,2-Dichlorobenzene",Clc1ccccc1Cl,-3.05
+mercaptobenzothiazole,Sc2nc1ccccc1s2 ,-3.18
+"2,2',3,3',4,4',5,5',6,6'-PCB",Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,-11.6
+Methoxsalen,COc2c1occc1cc3ccc(=O)oc23 ,-3.664
+Acetamide,CC(=O)N,1.58
+1-Methylnaphthalene,Cc1cccc2ccccc12,-3.7
+Napropamide,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,-3.57
+"3,3-Dimethyl-2-butanol",CC(O)C(C)(C)C,-0.62
+Methyl pentanoate,CCCC(=O)OCC,-1.36
+Menadione,CC2=CC(=O)c1ccccc1C2=O ,-3.03
+Phenanthrene,c1ccc2c(c1)ccc3ccccc32,-5.26
+"2,4-Dimethylpyridine",Cc1ccnc(C)c1,0.38
+1-Nonanol,CCCCCCCCCO,-3.01
+Dibromomethane,BrCBr,-1.17
+Dexamethasone,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,-3.59
+"2,6-Dimethylnaphthalene ",Cc1ccc2cc(C)ccc2c1,-4.89
+Butylate,CCSC(=O)N(CC(C)C)CC(C)C,-3.68
+nitroglycerin,O=N(=O)OCC(CON(=O)=O)ON(=O)=O ,-2.22
+m-Nitroaniline,Nc1cccc(c1)N(=O)=O,-2.19
+1-Chlorobutane,CCCCCl,-2.03
+triforine,ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,-4.19
+Fluridone,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,-4.445
+6-aminochrysene,Nc3cc2c1ccccc1ccc2c4ccccc34 ,-6.2
+Estrone,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,-3.955
+RTI 17,CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,-4.706
+"1,2-Propylene oxide",CC1CO1,-0.59
+Nitrazepam,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,-3.796
+"1,3-diethylthiourea",CCNC(=S)NCC,-1.46
+"2,3,5-Trichlorophenol",Oc1cc(Cl)cc(Cl)c1Cl,-2.67
+Propyl propanoate,CCCCC(=O)OC,-1.34
+Aniline ,Nc1ccccc1,-0.41
+"1,5-Dimethlnapthalene",Cc1cccc2c(C)cccc12,-4.678999999999999
+hydrochlorothiazide,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,-2.63
+Acenapthylene,C1=Cc2cccc3cccc1c23,-3.96
+Ethyl butyrate,CCCCCOC(=O)CC,-1.28
+Atratone,CCNc1nc(NC(C)C)nc(OC)n1,-2.084
+Benzo(a)pyrene,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,-8.699
+Bromoethane,CCBr,-1.09
+3-Hexyne,CCC#CCC,-1.99
+Digitoxin,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,-5.292999999999999
+2-Methyl-1-Butene,CCC(=C)C,-2.73
+8-quinolinol,Oc1cccc2cccnc12 ,-2.42
+"1,2,3,4-Tetrahydronapthalene",C1CCc2ccccc2C1,-4.37
+phenolphthalein,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,-2.9
+"1,3,5-Tribromobenzene",Brc1cc(Br)cc(Br)c1,-5.6
+Ronnel,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,-5.72
+methylthiouracil,Cc1cc(=O)[nH]c(=S)[nH]1,-2.436
+Eugenol,COc1cc(CC=C)ccc1O,-1.56
+5-Allyl-5-isopropylbarbital,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,-1.7080000000000002
+Pyrene,c1cc2ccc3cccc4ccc(c1)c2c34,-6.176
+"1,1-Diethoxyethane ",CCOC(C)OCC,-0.43
+Clomazone,CC1(C)CON(Cc2ccccc2Cl)C1=O,-2.338
+2-Butoxyethanol,CCCCOCCO,-0.42
+Quintozene,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,-5.82
+Androsterone,CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,-4.402
+Flurochloridone,FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,-4.047
+Quinoline,c1ccc2ncccc2c1,-1.3
+methyl gallate,COC(=O)c1cc(O)c(O)c(O)c1 ,-1.24
+fluconazole,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,-1.8
+Chlorzoxazone,Clc2ccc1oc(=O)[nH]c1c2,-2.8310000000000004
+"2,2',3,4,4',5',6-PCB",Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-7.92
+alloxan,O=C1NC(=O)C(=O)C(=O)N1 ,-1.25
+"1,3-Dichloropropane",ClCCCCl,-1.62
+m-Fluorobromobenzene,Fc1cccc(Br)c1,-2.67
+p-Chlorobromobenzene,Clc1ccc(Br)cc1,-3.63
+"2,3-Dimethylbutane",CC(C)C(C)C,-3.65
+1-Butene,CCC=C,-1.94
+"2,2',3,4,5,5'-PCB",Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,-7.68
+cytosine,Nc1cc[nH]c(=O)n1 ,-1.155
+"1,1,2-Trichlorotrifluoroethane",FC(F)(Cl)C(F)(Cl)Cl,-3.04
+Propionitrile,CCC#N,0.28
+"O,P'-DDD",ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,-6.51
+o-Nitroanisole,COc1ccccc1N(=O)=O,-1.96
+Prasterone,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,-4.12
+Procymidone,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,-4.8
+Benzo[ghi]perylene,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-9.018
+Dinoseb,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,-3.38
+meconin,c1c(OC)c(OC)C2C(=O)OCC2c1,-1.899
+Glycerol,OCC(O)CO,1.12
+Guaiacol,COc1ccccc1O ,-1.96
+chlorpyrifos,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,-5.67
+9-Methylanthracene,Cc1c2ccccc2cc3ccccc13,-5.89
+Antipyrene,Cc1cc(=O)n(c2ccccc2)n1C,0.715
+Methyl butyl ether ,CCCCOC,-0.99
+7-methylpteridine,Cc2cnc1cncnc1n2,-0.8540000000000001
+simazine,CCNc1nc(Cl)nc(NCC)n1 ,-4.55
+"N,N-Dimethylacetamide",CN(C)C(=O)C,1.11
+Simetryn,CSc1nc(nc(n1)N(C)C)N(C)C,-2.676
+Ethylene,C=C,-0.4
+"3,3-Dimethyl-1-butanol",CC(C)(C)CCO,-0.5
+5-Allyl-5-ethylbarbital,O=C1NC(=O)NC(=O)C1(CC)CC=C,-1.614
+"2,3,4-Trichlorophenol",Oc1ccc(Cl)c(Cl)c1Cl,-2.67
+Anisole,COc1ccccc1,-1.85
+chloropropylate,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,-4.53
+aldosterone,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,-3.85
+Difenoxuron,COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,-4.16
+4-Ethyltoluene,CCc1ccc(C)cc1,-3.11
+Diisopropylsulfide,CC(C)SC(C)C,-2.24
+"1,3-Dinitrobenzene",O=N(=O)c1cccc(c1)N(=O)=O,-2.29
+Ethion,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-5.54
+probarbital,CCC1(C(C)C)C(=O)NC(=O)NC1=O ,-2.21
+cortisone acetate,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,-4.21
+Metronidazole,Cc1ncc(N(=O)=O)n1CCO,-1.22
+p-Chloroaniline,Nc1ccc(Cl)cc1,-1.66
+"2,2-Dimethylpentanol",CCCC(C)(C)CO,-1.52
+Furane,c1ccoc1,-0.82
+Methoproptryne,COCCCNc1nc(NC(C)C)nc(SC)n1,-2.928
+Norea,CN(C)C(=O)NC1CC2CC1C3CCCC23,-3.1710000000000003
+t-Butylbenzene ,CC(C)(C)c1ccccc1,-3.66
+kebuzone,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,-3.27
+prednisolone acetate,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,-4.37
+Methyl propyl ether ,CCCOC,-0.39
+Isopropyl acetate,CC(C)OC(=O)C,-0.55
+Bromobenzene,Brc1ccccc1,-2.55
+Ethyl-p-hydroxybenzoate ,CCOC(=O)c1ccc(O)cc1,-2.35
+3-Butanoyloxymethylphenytoin,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-5.071000000000001
+testosterone propionate,CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.37
+Coronene,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,-9.332
+allopurinol,O=c1[nH]cnc2[nH]ncc12 ,-2.266
+Chloroethylene,ClC=C,-1.75
+diphenamid,CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,-2.98
+Tetrabromomethane,BrC(Br)(Br)Br,-3.14
+RTI 22,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,-4.871
+phthalimide,O=C1NC(=O)c2ccccc12 ,-2.61
+Fenarimol,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,-4.38
+Methyl benzoate ,COC(=O)c1ccccc1,-1.85
+1-methyluracil,Cn1ccc(=O)[nH]c1=O,-0.807
+oxyphenbutazone,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,-3.73
+"2,2',3,5'-PCB",Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,-6.47
+Quinethazone,CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,-3.29
+Diuron,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.8
+Cyclopentene ,C1CC=CC1,-2.1
+alloxantin,C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O),-1.99
+Nonane,CCCCCCCCC,-5.88
+2-Chlorophenol,Oc1ccccc1Cl,-1.06
+5-Methylchrysene,c1cccc2c3c(C)cc4ccccc4c3ccc12,-6.59
+Phenetole,CCOc1ccccc1,-2.33
+ethyl cinnamate,CCOC(=O)C=Cc1ccccc1,-3.0
+Terbacil,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,-2.484
+Clonazepam,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,-3.499
+p-Toluenesulfonamide ,Cc1ccc(cc1)S(=O)(=O)N,-1.74
+Chlorbufam,CC(OC(=O)Nc1cccc(Cl)c1)C#C,-2.617
+2-Methylheptane,CCCCCC(C)C,-5.08
+Cyhalothrin,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.176
+Apazone,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,-3.5380000000000003
+Diazepam,CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,-3.754
+2-Methyl-3-pentanol,CCC(O)C(C)C,-0.7
+fensulfothion,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,-2.3
+borneol,CC1(C)C2CCC1(C)C(O)C2,-2.32
+Testosterone,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,-4.02
+Heptane,CCCCCCC,-4.53
+1-Napthol,Oc1cccc2ccccc12,-2.22
+"cis-1,2-Dimethylcyclohexane",C/C1CCCCC1\C,-4.3
+Trimazosin,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ,-3.638
+Cholanthrene,C1Cc2c3c1cccc3cc4c2ccc5ccccc54,-7.85
+Medrogestone,CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,-5.27
+2-Heptanone,CCCCCC(=O)C,-1.45
+Acephate,COP(=O)(NC(C)=O)SC ,0.54
+DEF,CCCCSP(=O)(SCCCC)SCCCC,-5.14
+phthalamide,c1cC2C(=O)NC(=O)C2cc1,-2.932
+Trichlomethiazide,NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,-2.68
+2-Methy-2-Butene,CC=C(C)C,-2.56
+"1,2,4-Trimethylbenzene",Cc1ccc(C)c(C)c1,-3.31
+"2,4,5-Trichlorophenol ",Oc1cc(Cl)c(Cl)cc1Cl,-2.21
+phenanthridine,c1ccc2c(c1)cnc3ccccc23 ,-2.78
+3-Methyl-3-hexanol,CCCC(C)(O)CC,-0.98
+Octane,CCCCCCCC,-5.24
+Anthracene,c1ccc2cc3ccccc3cc2c1,-6.35
+Phenylhydrazine,NNc1ccccc1,0.07
+Propionaldehyde,CCC=O,0.58
+Cyclooctane,C1CCCCCCC1,-4.15
+"5,5-Diallylbarbital",O=C1NC(=O)NC(=O)C1(CC=C)CC=C,-2.077
+Trichloromethane,ClC(Cl)Cl,-1.17
+thiouracil,Sc1nccc(=O)[nH]1 ,-2.273
+Pencycuron,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,-5.915
+1-Methylcyclohexene ,CC1=CCCCC1,-3.27
+2-Ethylhexanal,CCCCC(CC)C=O,-2.13
+Khellin,COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,-3.0210000000000004
+5-Ethyl-5-(3-methylbutyl)barbital,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,-2.658
+Benzo(j)fluoranthene,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,-8.0
+2-Ethylbutanal,CCC(CC)C=O,-1.52
+Dipropyl ether,CCCOCCC,-1.62
+1-Tetradecanol,CCCCCCCCCCCCCCO,-5.84
+"2,3,6-Trichlorophenol",Oc1c(Cl)ccc(Cl)c1Cl,-2.64
+Urea,NC(=O)N,0.96
+1-Pentyne,CCCC#C,-1.64
+"1,3-Dibromobenzene",Brc1cccc(Br)c1,-3.54
+1-Octadecanol,CCCCCCCCCCCCCCCCCCO,-8.4
+Acetanilide,CC(=O)Nc1ccccc1,-1.33
+hematein,c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,-2.7
+Isonazid,c1nccc(C(=O)NN)c1,0.009
+hydroxychlordene,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,-5.46
+Isopentyl formate,CC(C)CCOC=O,-1.52
+Acetophenone,CC(=O)c1ccccc1,-1.28
+biquinoline,c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,-5.4
+Triethyl phosphate,CCOP(=O)(OCC)OCC,0.43
+D-fenchone,CC2(C)C1CCC(C)(C1)C2=O,-1.85
+7-methoxypteridine,COc2cnc1cncnc1n2,-0.91
+Chlordene,ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,-5.64
+2-Nitropropane,CC(C)N(=O)=O,-0.62
+Carbazole,c1ccc2c(c1)[nH]c3ccccc32,-5.27
+Erythritol,OCC(O)C(O)CO,0.7
+Risocaine,CCCOC(=O)c1ccc(N)cc1,-2.452
+Azodrin,CNC(=O)C=C(C)OP(=O)(OC)OC,0.6509999999999999
+Succinimide,O=C1CCC(=O)N1,0.3
+"2,3-Dimethylpentane",CCC(C)C(C)C,-4.28
+bupirimate,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,-4.16
+RTI 16,CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,-4.634
+RTI 9,O2c1ccccc1N(CC)C(=O)c3ccccc23 ,-3.68
+Tetrahydropyran ,C1CCOCC1,-0.03
+1-Heptyne,CCCCCC#C,-3.01
+osthole,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,-4.314
+3-Methylcholanthrene,c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,-7.92
+Ethyl benzoate ,CCOC(=O)c1ccccc1,-2.32
+1-Chloro-2-methylpropane,ClCC(C)C,-2.0
+Ethinyl estradiol,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,-4.3
+methyl laurate,CCCCCCCCCCCC(=O)OC,-4.69
+Di-n-propylsulfide,CCCSCCC,-2.58
+Napthacene,c1ccc2cc3cc4ccccc4cc3cc2c1,-8.6
+1-Bromopentane,CCCCCBr,-3.08
+trans-2-Heptene ,CCCC/C=C/C,-3.82
+Metranidazole,Cc1ncc(N(=O)=O)n1CCO ,-1.26
+Pentylcyclopentane,CCCCCC1CCCC1,-6.08
+"2,2',3,5,5',6-PCB",Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-7.42
+5-Ethyl-5-isopropylbarbituric acid,O=C1NC(=O)NC(=O)C1(CC)C(C)C,-2.148
+"1,1,1-Trichloroethane",CC(Cl)(Cl)Cl,-2.0
+Monolinuron,CON(C)C(=O)Nc1ccc(Cl)cc1,-2.57
+Cyclohexyl-5-spirobarbituric acid,O=C2NC(=O)C1(CCCCC1)C(=O)N2,-3.06
+dimetan,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,-0.85
+4-Bromotoluene,Cc1ccc(Br)cc1,-3.19
+Diethyl ether ,CCOCC,-0.09
+Rovral,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,-4.376
+Benfluralin,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-5.53
+"2,4,6-Trimethylphenol",Cc1cc(C)c(O)c(C)c1,-2.05
+Benzene ,c1ccccc1,-1.64
+p-Chloroiodobenzene,Clc1ccc(I)cc1,-4.03
+Metoxuron,COc1ccc(NC(=O)N(C)C)cc1Cl,-2.564
+propachlor,CC(C)N(C(=O)CCl)c1ccccc1 ,-2.48
+Styrene,C=Cc1ccccc1,-2.82
+Dimethoxymethane,COCOC,0.48
+o-Xylene ,Cc1ccccc1C,-2.8
+Butan-2-ol,CCC(C)O,0.47
+"1,4-Benzenediol",Oc1ccc(O)cc1,-0.17
+estriol,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,-4.955
+Benzo(b)fluorene,C1c2ccccc2c3cc4ccccc4cc13,-8.04
+hydantoin,O=C1CNC(=O)N1 ,-0.4
+4-hexylresorcinol,c1(O)cc(O)ccc1CCCCCC,-2.59
+allicin,C=CCS(=O)SCC=C,-0.83
+Coumaphos,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,-5.382000000000001
+"5,6-Dimethylchrysene",Cc1c(C)c2c3ccccc3ccc2c4ccccc14,-7.01
+Betamethasone-17-valerate,CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO,-4.71
+uric acid,O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 ,-3.93
+"2,3,4,6-Tetrachlorophenol",Oc1c(Cl)cc(Cl)c(Cl)c1Cl,-3.1
+"1,3-Dichlorobenzene",Clc1cccc(Cl)c1,-3.04
+DDT,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-7.15
+Isobutyl formate,CC(C)COC=O,-1.01
+thioanisole,c1ccccc1SC,-2.39
+RTI 13,CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,-4.207
+Hexane ,CCCCCC,-3.84
+methyl nicotinate,COC(=O)c1cccnc1 ,-0.46
+Bendroflumethiazide,NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,-3.59
+"2,3,3',4,4',5-PCB",Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,-7.82
+Vinclozolin,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,-4.925
+Cyanazine,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,-3.15
+Triphenylene,c1ccc2c(c1)c3ccccc3c4ccccc24,-6.726
+Dienestrol,CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.95
+Di(2-ethylhexyl)-phthalate,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,-6.96
+2-Ethyl pyridine,CCc1ccccn1,0.51
+Naled,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,-2.28
+Biphenyl,c1ccc(cc1)c2ccccc2,-4.345
+"2,2',4,4',6,6'-PCB",Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,-8.71
+Altretamine,CN(C)c1nc(nc(n1)N(C)C)N(C)C,-3.364
+"2,4-Dimethyl-2-pentanol ",CC(C)CC(C)(C)O,-0.92
+Cycloheptyl-5-spirobarbituric acid,O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,-3.168
+Fructose,OCC1OC(O)(CO)C(O)C1O,0.64
+"3,5-Dimethylphenol",Cc1cc(C)cc(O)c1,-1.4
+Barban,ClCC#CCOC(=O)Nc1cccc(Cl)c1,-4.37
+p-Chloroacetanilide,CC(=O)Nc1ccc(Cl)cc1,-2.843
+"2,2',3,4,5,5',6-PCB",Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-8.94
+"2,2-Dimethylbutane",CCC(C)(C)C,-3.55
+N-Methylaniline ,CNc1ccccc1,-1.28
+"1,4-Pentadiene ",C=CCC=C,-2.09
+Hydrocortisone 21-acetate,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,-4.88
+DNOC,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,-1.456
+Lorazepam,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,-3.604
+3-Chlorophenol,Oc1cccc(Cl)c1,-0.7
+m-Chlorobromobenzene,Clc1cccc(Br)c1,-3.21
+chlorothiazide,NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,-3.05
+5-Methyl-5-ethylbarbituric acid,O=C1NC(=O)NC(=O)C1(C)CC,-1.228
+2-Phenoxyethanol,OCCOc1ccccc1,-0.7
+Diphenylmethane,C(c1ccccc1)c2ccccc2,-4.08
+3-Octanol,CCCCCC(O)CC,-1.98
+Flumetralin,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,-6.78
+Propazine,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,-4.43
+2-Methylpentanol,CCCC(C)CO,-1.11
+2-Methyl-2-hexanol,CCCCC(C)(C)O,-1.08
+Ethylbenzene,CCc1ccccc1,-2.77
+5-(3-Methyl-2-butenyl)-5-ethylbarbital,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,-2.253
+Heptachlor,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-6.317
+butallylonal,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,-2.647
+Fenpropathrin,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,-6.025
+Methoprene,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,-5.19
+Ethyl propionate,CCOC(=O)CC,-0.66
+Prometryn,CSc1nc(NC(C)C)nc(NC(C)C)n1,-4.1
+Buturon,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,-3.9
+"2,3-Dimethylnaphthalene",Cc1cc2ccccc2cc1C,-4.72
+"2,4',5-PCB",Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,-6.25
+"2,3',4,4',5-PCB",Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,-7.39
+2-cyanoguanidine,NC(N)=NC#N ,-0.31
+Chloropicrin,ClC(Cl)(Cl)N(=O)=O,-2.0
+"2,6-PCB",Clc1cccc(Cl)c1c2ccccc2 ,-5.21
+p-Methoxybenzaldehyde,COc1ccc(C=O)cc1,-1.49
+4-Nitroacetanilide,CC(=O)Nc1ccc(cc1)N(=O)=O,-2.692
+Ethyl heptanoate,CCCCCCC(=O)OCC,-2.74
+p-Hydroxyacetanilide,CC(=O)Nc1ccc(O)cc1,-1.03
+indazole,c2ccc1[nH]ncc1c2 ,-2.16
+triamcinolone acetonide,CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO ,-4.31
+guanine,Nc2nc1[nH]cnc1c(=O)[nH]2 ,-3.583
+Methyl acetate,COC(=O)C,0.46
+Stanolone,CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,-4.743
+1-Hexene-3-ol,CCCC(O)C=C,-0.59
+norbormide,OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 ,-3.931
+Dibutyl ether ,CCCCOCCCC,-1.85
+1-Dodecanol,CCCCCCCCCCCCO,-4.8
+RTI 6,CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,-3.36
+2-Methyl-2-pentanol,CCCC(C)(C)O,-0.49
+Flucytosine,Nc1nc(=O)[nH]cc1F,-0.972
+stadacaine,CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,-3.84
+2-Methyl-2-heptanol,CCCCCC(C)(C)O,-1.72
+Hexamethylbenzene,Cc1c(C)c(C)c(C)c(C)c1C,-5.23
+Thymol,CC(C)c1ccc(C)cc1O,-2.22
+Pteridine,c2cnc1ncncc1n2,0.02
+Parathion,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,-4.66
+Methane,C,-0.9
+indoline,c2ccc1NCCc1c2 ,-1.04
+1-Nitronapthalene,O=N(=O)c1cccc2ccccc12,-3.54
+3-Methyl-2-pentanone,CCC(C)C(=O)C,-0.67
+isoguanine,Nc1nc(O)nc2nc[nH]c12 ,-3.401
+bromadiolone,OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,-4.445
+Nitromethane,CN(=O)=O,0.26
+Triallate,CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,-4.88
+"1,5-Hexadiene ",C=CCCC=C,-2.68
+Indole,c2ccc1[nH]ccc1c2,-1.52
+Androstenedione,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,-3.69
+1-Hexene,CCCCC=C,-3.23
+Xipamide,Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,-3.79
+Ethylcyclohexane,CCC1CCCCC1,-4.25
+2-Nonanone,CCCCCCCC(=O)C,-2.58
+Mebendazole,COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,-3.88
+Chloropham,CC(C)OC(=O)Nc1cccc(Cl)c1,-3.38
+RTI 12,CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,-4.114
+Carbaryl,CNC(=O)Oc1cccc2ccccc12,-3.224
+Ethyne,C#C,0.29
+"3,5-Dimethylpyridine",Cc1cncc(C)c1,0.38
+"1,4-Cyclohexadiene",C1C=CCC=C1,-2.06
+Mecarbam,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,-2.518
+1-Phenylethanol,CC(O)c1ccccc1,-0.92
+"1,2-Dichloropropane",CC(Cl)CCl,-1.6
+2-Ethyl-2-hexanal,CCCC=C(CC)C=O,-2.46
+Disulfoton,CCOP(=S)(OCC)SCCSCC,-4.23
+methyltestosterone acetate,CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.284
+"2,4,6-PCB",Clc1ccc(cc1)c2c(Cl)cccc2Cl ,-6.14
+difluron,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,-6.02
+Triclosan,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,-4.46
+diisooctyl phthalate,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,-6.6370000000000005
+Corticosterone,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,-3.24
+"1,3,5-Trimethylbenzene ",Cc1cc(C)cc(C)c1,-3.4
+dioctyl phthalate,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,-5.115
+1-Pentadecanol,CCCCCCCCCCCCCCCO,-6.35
+"2,2',6,6'-PCB",Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,-7.39
+"5,5-Dimethylbarbituric acid",O=C1NC(=O)NC(=O)C1(C)C,-1.742
+2-Iodopropane,CC(C)I,-2.09
+"1,2-Dinitrobenzene",O=N(=O)c1ccccc1N(=O)=O,-3.1
+3-Methyl-2-butanone,CC(C)C(=O)C,-0.12
+Hexadecane,CCCCCCCCCCCCCCCC,-8.4
+"1,8-Cineole",CC12CCC(CC1)C(C)(C)O2,-1.74
+Tricyclazole,Cc2cccc3sc1nncn1c23 ,-2.07
+2-Octanone,CCCCCCC(=O)C,-2.05
+Methyl nonanoate,CCCCCCCCC(=O)OC,-3.38
+"1,4-Difluorobenzene",Fc1ccc(F)cc1,-1.97
+Thalidomide,O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,-2.676
+Trifluralin,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-5.68
+Ethanol,CCO,1.1
+Cyclopentyl-5-spirobarbituric acid,O=C2NC(=O)C1(CCCC1)C(=O)N2,-2.349
+Carbetamide,c1c(NC(=O)OC(C)C(=O)NCC)cccc1,-1.83
+phenothrin,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,-5.24
+Cycluron,CN(C)C(=O)NC1CCCCCCC1,-2.218
+Mirex,ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl,-6.8
+1-Bromooctane,CCCCCCCCBr,-5.06
+Benomyl,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,-4.883
+aminopyrine,CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,-0.364
+3-Pentanol,CCC(O)CC,-0.24
+p-Nitrotoluene,Cc1ccc(cc1)N(=O)=O,-2.49
+4-Methylpentanol,CC(C)CCCO,-1.14
+Norethisterone,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C,-4.57
+bromopropylate,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,-4.93
+Pyrazon,Nc2cnn(c1ccccc1)c(=O)c2Cl,-2.878
+2-Methylbutan-2-ol,CCC(C)(C)O,0.15
+p-Cresol,Cc1ccc(O)cc1,-0.73
+Ethyl formate,CCOC=O,0.15
+"N,N-Dimethylaniline",CN(C)c1ccccc1,-1.92
+Decalin,C1CCC2CCCCC2C1,-5.19
+Butanethiol ,CCCCS,-2.18
+Benzo(e)pyrene,c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,-7.8
+Tetrachloroethylene,ClC(=C(Cl)Cl)Cl,-2.54
+3-Pentanone,CCC(=O)CC,-0.28
+Acrylonitrile,C=CC#N,0.15
+Flumethasone,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,-5.613
+2-Hexanone,CCCCC(=O)C,-0.8
+Terbumeton,CCNc1nc(NC(C)(C)C)nc(OC)n1,-3.239
+3-Methylheptane,CCCCC(C)CC,-5.16
+"1,2-Dibromoethane",BrCCBr,-1.68
+Isoprocarb,CNC(=O)Oc1ccccc1C(C)C,-2.863
+Niridazole,O=C1NCCN1c2ncc(s2)N(=O)=O,-3.22
+Benzo(a)fluorene,C1c2ccccc2c3ccc4ccccc4c13,-6.68
+2-Chloroanisole,COc1ccccc1Cl,-2.46
+Bromophos,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,-6.09
+Quinonamid,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,-5.03
+"P,P'-DDD",ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,-7.2
+Methyl acrylate,COC(=O)C=C,-0.22
+Chloroxuron,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,-4.89
+Azobenzene,N(=Nc1ccccc1)c2ccccc2,-4.45
+4-Isopropyltoluene,CC(C)c1ccc(C)cc1,-3.77
+"2,6-Dichlorophenol",Oc1c(Cl)cccc1Cl,-1.79
+Sucrose,OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,0.79
+d-inositol,OC1C(O)C(O)C(O)C(O)C1O,0.35
+Dyphylline,Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,-0.17
+Chloramphenicol,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,-2.111
+3-Ethyl-3-pentanol,CCC(O)(CC)CC,-0.85
+Epitostanol,CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,-5.41
+"1,2-Dibromobenzene",Brc1ccccc1Br,-3.5
+"2,4,6-Trichlorophenol",Oc1c(Cl)cc(Cl)cc1Cl,-2.34
+oryzalin,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,-5.16
+RTI 20,C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,-4.799
+"2,4-Dimethyl-3-pentanone",CC(C)C(=O)C(C)C,-1.3
+5-(3-Methyl-2-butenyl)-5-isoPrbarbital,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,-2.593
+gentisin,c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),-2.943
+Caffeine,Cn1cnc2n(C)c(=O)n(C)c(=O)c12,-0.8759999999999999
+Spironolactone,CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45,-4.173
+"3,4-Dimethylphenol",Cc1ccc(O)cc1C,-1.38
+Diphenyl ether ,O(c1ccccc1)c2ccccc2,-3.96
+"2,2',4,4',5,5'-PCB",Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,-8.56
+nicotinamide,NC(=O)c1cccnc1 ,0.61
+Thiophenol ,Sc1ccccc1,-2.12
+XMC,CNC(=O)Oc1cc(C)cc(C)c1,-2.5810000000000004
+Chlordane,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-6.86
+Dimethyldisulfide,CSSC,-1.44
+Benzamide,NC(=O)c1ccccc1,-0.96
+o-Chlorobromobenzene,Clc1ccccc1Br,-3.19
+Monotropitoside,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,-0.742
+3-Heptanol ,CCCCC(O)CC,-1.47
+RTI 15,CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,-4.553999999999999
+"3,5-Dichlorophenol",Oc1cc(Cl)cc(Cl)c1,-1.34
+1-Methylphenanthrene,Cc1cccc2c1ccc3ccccc32,-5.85
+2-Ethyl-1-hexanol,CCCCC(CC)CO,-2.11
+Diallate,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,-4.2860000000000005
+Toluene ,Cc1ccccc1,-2.21
+Nitrapyrin,Clc1cccc(n1)C(Cl)(Cl)Cl,-3.76
+Cycloheptene,C1CCC=CCC1,-3.18
+Thiram,CN(C)C(=S)SSC(=S)N(C)C ,-3.9
+Griseofulvin,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,-3.2460000000000004
+1-Decanol,CCCCCCCCCCO,-3.63
+"3,3-Dimethylpentane",CCC(C)(C)CC,-4.23
+vamidothion,CNC(=O)C(C)SCCSP(=O)(OC)(OC),1.144
+"2,3,4,5-Tetrachlorophenol",Oc1cc(Cl)c(Cl)c(Cl)c1Cl,-3.15
+Butyraldehyde,CCCC=O,-0.01
+dexamethasone acetate,CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O ,-4.9
+Butane,CCCC,-2.57
+o-Methoxyphenol,COc1ccccc1O,-1.96
+Fluoromethalone,CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14,-4.099
+Pentachloroethane,ClC(Cl)C(Cl)(Cl)Cl,-2.6
+Diethyl phthalate ,CCOC(=O)c1ccccc1C(=O)OCC,-2.35
+2-Methylpropan-1-ol,CC(C)CO,0.1
+Isobutylbenzene,CC(C)Cc1ccccc1,-4.12
+Diiodomethane,ICI,-2.34
+4-Heptanol,CCCC(O)CCC,-1.4
+Pentyl acetate,CCCCCOC(=O)C,-1.89
+"2,3,5,6-Tetrachlorophenol",Oc1c(Cl)c(Cl)cc(Cl)c1Cl,-3.37
+Propylbenzene ,CCCc1ccccc1,-3.37
+"1,2-Dichlorotetrafluoroethane",FC(F)(Cl)C(F)(F)Cl,-2.74
+2-butenal,CC=CC=O,0.32
+tetramethylurea,CN(C)C(=O)N(C)C ,0.94
+"1,2,4,5-Tetramethylbenzene",Cc1cc(C)c(C)cc1C,-4.59
+norethindrone acetate,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,-4.8
+Ditalimfos,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,-3.35
+salicylanilide,c1ccccc1NC(=O)c2c(O)cccc2,-3.59
+Sulfallate,CCN(CC)C(=S)SCC(Cl)=C,-3.39
+Chloroethane,ClCC,-1.06
+Mefluidide,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,-3.24
+Piperine,O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,-3.46
+cis-2-Pentene,CC/C=C\C,-2.54
+thiofanox,CNC(=O)ON=C(CSC)C(C)(C)C ,-1.62
+Cyclooctyl-5-spirobarbituric acid,O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,-2.982
+butacarb,c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,-4.24
+Eriodictyol,Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,-3.62
+Benzophenone,O=C(c1ccccc1)c2ccccc2,-3.12
+Eicosane,CCCCCCCCCCCCCCCCCCCC,-8.172
+hydrazobenzene,N(Nc1ccccc1)c2ccccc2 ,-2.92
+2-Ethyl-1-butanol,CCC(CC)CO,-1.17
+4-hydroxypyridine,Oc1ccncc1,1.02
+"cis 1,2-Dichloroethylene",Cl\C=C/Cl,-1.3
+Methylcyclopentane,CC1CCCC1,-3.3
+4-Methyl-2-pentanol,CC(C)CC(C)O,-0.8
+RTI 11,O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,-3.928
+"2,2-Dimethylpropanol",CC(C)(C)CO,-0.4
+Triadimefon,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,-3.61
+Isocarboxazid,Cc1cc(no1)C(=O)NNCc2ccccc2,-2.461
+Propylene,CC=C,-1.08
+Dichlorophen,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,-3.953
+Desmedipham,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,-4.632
+Anthraquinone,O=C1c2ccccc2C(=O)c3ccccc13,-5.19
+2-Octanol,CCCCCCC(C)O,-2.09
+Oxycarboxin,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,-2.281
+Butylbenzene,CCCCc1ccccc1,-4.06
+parabanic acid,O=C1NC(=O)C(=O)N1 ,-0.4
+Abate,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,-6.237
+Chlorthalidone,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,-3.451
+Isobutyl acetate,CC(C)COC(=O)C,-1.21
+"2,2,3-Trimethylbutane",CC(C)C(C)(C)C,-4.36
+"2,3,3',4,4'6-PCB",Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,-7.66
+Phthalonitrile,N#Cc1ccccc1C#N,-2.38
+m-Nitrotoluene,Cc1cccc(c1)N(=O)=O,-2.44
+halothane,FC(F)(F)C(Cl)Br ,-1.71
+Oxamyl,CNC(=O)ON=C(SC)C(=O)N(C)C,0.106
+Thiometon,CCSCCSP(=S)(OC)OC,-3.091
+2-Methylbutane,CCC(C)C,-3.18
+Stirofos,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,-4.522

data/solubility-processed.csv

@@ -0,0 +1,1145 @@
+MolLogP,MolWt,NumRotatableBonds,AromaticProportion,logS
+2.5954000000000006,167.85,0.0,0.0,-2.18
+2.376500000000001,133.405,0.0,0.0,-2.0
+2.5938,167.85,1.0,0.0,-1.74
+2.0289,133.405,1.0,0.0,-1.48
+2.9189,187.37500000000003,1.0,0.0,-3.04
+1.81,98.96000000000001,0.0,0.0,-1.29
+1.9352,96.94399999999999,0.0,0.0,-1.64
+1.4054,118.176,4.0,0.0,-0.43
+4.3002,215.894,0.0,0.6,-4.57
+2.5654000000000003,132.20599999999996,0.0,0.6,-4.37
+4.3002,215.894,0.0,0.6,-4.63
+3.6468000000000007,181.44899999999998,0.0,0.6666666666666666,-4.0
+2.611860000000001,120.195,0.0,0.6666666666666666,-3.2
+4.7366,393.69800000000004,0.0,0.6,-6.98
+4.3002,215.894,0.0,0.6,-5.56
+2.9202800000000018,134.22199999999998,0.0,0.6,-4.59
+3.974100000000001,314.802,0.0,0.6666666666666666,-4.5
+3.6468000000000007,181.449,0.0,0.6666666666666666,-3.59
+2.611860000000001,120.195,0.0,0.6666666666666666,-3.31
+1.0977999999999999,110.11199999999998,0.0,0.75,0.62
+3.2116000000000007,235.90599999999998,0.0,0.75,-3.5
+1.7762,187.862,1.0,0.0,-1.68
+2.9934000000000003,147.00399999999996,0.0,0.75,-3.05
+1.464,98.96000000000001,1.0,0.0,-1.06
+1.8525,112.98700000000001,1.0,0.0,-1.6
+2.6495999999999995,170.92000000000002,1.0,0.0,-2.74
+1.0594000000000001,118.176,5.0,0.0,-0.77
+2.811400000000001,134.22199999999998,2.0,0.6,-3.28
+1.503,168.10799999999995,2.0,0.5,-3.1
+0.4051,58.08,0.0,0.0,-0.59
+3.974100000000001,314.802,0.0,0.6666666666666666,-5.6
+3.6468000000000007,181.449,0.0,0.6666666666666666,-4.48
+2.611860000000001,120.19499999999998,0.0,0.6666666666666666,-3.4
+1.4112,213.10499999999996,3.0,0.4,-2.89
+1.0977999999999999,110.11199999999998,0.0,0.75,0.81
+1.3584,54.09199999999999,1.0,0.0,-1.87
+3.2116000000000007,235.90599999999998,0.0,0.75,-3.54
+2.993400000000001,147.004,0.0,0.75,-3.04
+1.8540999999999999,112.98700000000001,2.0,0.0,-1.62
+0.49030000000000007,132.232,2.0,0.0,-1.46
+1.9648,114.094,0.0,0.75,-2.0
+3.456640000000002,156.22799999999998,0.0,0.8333333333333334,-4.29
+1.503,168.10799999999995,2.0,0.5,-2.29
+1.0977999999999999,110.11199999999998,0.0,0.75,-0.17
+1.8926,80.12999999999998,0.0,0.0,-2.06
+3.2116000000000007,235.90599999999998,0.0,0.75,-4.07
+2.993400000000001,147.00400000000002,0.0,0.75,-3.27
+2.811400000000001,134.22199999999998,2.0,0.6,-3.75
+1.9647999999999999,114.094,0.0,0.75,-1.97
+3.456640000000002,156.228,0.0,0.8333333333333334,-4.14
+1.503,168.10799999999995,2.0,0.5,-3.39
+1.7485,68.119,2.0,0.0,-2.09
+3.456640000000002,156.228,0.0,0.8333333333333334,-4.678999999999999
+2.1386000000000003,82.14599999999999,3.0,0.0,-2.68
+2.7830000000000004,180.20999999999998,0.0,1.0,-2.68
+2.7441000000000013,154.253,0.0,0.0,-1.74
+4.269300000000004,302.4580000000001,0.0,0.0,-3.9989999999999997
+2.970200000000001,194.23700000000002,0.0,0.9333333333333333,-4.22
+2.0373,137.01999999999998,1.0,0.0,-2.43
+2.1814,137.01999999999998,2.0,0.0,-2.37
+3.351700000000002,179.101,5.0,0.0,-4.43
+2.9616000000000016,165.074,4.0,0.0,-3.81
+3.6023000000000014,207.07,0.0,0.9090909090909091,-4.35
+3.741800000000003,193.128,6.0,0.0,-5.06
+2.5715000000000012,151.047,3.0,0.0,-3.08
+1.7913000000000001,122.993,1.0,0.0,-1.73
+0.7787999999999999,74.12299999999999,2.0,0.0,0.0
+1.5824,56.108,1.0,0.0,-1.94
+1.0295999999999998,54.09199999999999,0.0,0.0,-1.24
+1.6200999999999999,143.411,1.0,0.0,-1.32
+1.8812,92.569,1.0,0.0,-2.0
+2.0253,92.56899999999999,2.0,0.0,-2.03
+3.1956000000000016,134.65,5.0,0.0,-4.0
+2.805500000000001,120.623,4.0,0.0,-3.12
+3.4932000000000016,162.61899999999997,0.0,0.9090909090909091,-3.93
+2.415400000000001,106.596,3.0,0.0,-2.73
+1.6352,78.542,1.0,0.0,-1.47
+3.119400000000002,158.285,8.0,0.0,-3.63
+3.9230000000000036,140.26999999999998,7.0,0.0,-5.51
+3.8996000000000035,186.33899999999997,10.0,0.0,-4.8
+3.4022000000000023,156.22799999999998,1.0,0.8333333333333334,-4.17
+1.9491,116.204,5.0,0.0,-1.81
+2.752700000000001,98.189,4.0,0.0,-3.73
+2.1999000000000004,96.17299999999999,3.0,0.0,-3.01
+5.460000000000006,242.44699999999992,14.0,0.0,-7.0
+1.559,102.17699999999999,4.0,0.0,-1.24
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