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esol.csv

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+smiles,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
+OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O ,Amigdalin,-0.974,1,457.4320000000001,7,3,7,202.32,-0.77
+Cc1occc1C(=O)Nc2ccccc2,Fenfuram,-2.885,1,201.225,1,2,2,42.24,-3.3
+CC(C)=CCCC(C)=CC(=O),citral,-2.579,1,152.237,0,0,4,17.07,-2.06
+c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,Picene,-6.617999999999999,2,278.354,0,5,0,0.0,-7.87
+c1ccsc1,Thiophene,-2.232,2,84.14299999999999,0,1,0,0.0,-1.33
+c2ccc1scnc1c2 ,benzothiazole,-2.733,2,135.191,0,2,0,12.89,-1.5
+Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,"2,2,4,6,6'-PCB",-6.545,1,326.437,0,2,1,0.0,-7.32
+CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,Estradiol,-4.138,1,272.388,2,4,0,40.46,-5.03
+ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,Dieldrin,-4.533,1,380.913,0,5,0,12.53,-6.29
+COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,Rotenone,-5.246,1,394.4230000000002,0,5,3,63.22,-4.42
+O=C1CCCN1,2-pyrrolidone,0.243,1,85.10600000000001,1,1,0,29.1,1.07
+Clc1ccc2ccccc2c1,2-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-4.14
+CCCC=C,1-Pentene ,-2.01,1,70.135,0,0,2,0.0,-2.68
+CCC1(C(=O)NCNC1=O)c2ccccc2,Primidone,-1.897,1,218.256,2,2,2,58.2,-2.64
+CCCCCCCCCCCCCC,Tetradecane,-5.45,1,198.39399999999995,0,0,11,0.0,-7.96
+CC(C)Cl,2-Chloropropane,-1.585,1,78.542,0,0,0,0.0,-1.41
+CCC(C)CO,2-Methylbutanol,-1.027,1,88.14999999999999,1,0,2,20.23,-0.47
+N#Cc1ccccc1,Benzonitrile,-2.03,1,103.12399999999997,0,1,0,23.79,-1.0
+CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,Diazinon,-3.989,1,304.35200000000003,0,1,7,53.47,-3.64
+CCCCCCCCCC(C)O,2-Undecanol,-3.096,1,172.312,1,0,8,20.23,-2.94
+Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,"2,2',3,4,6-PCB",-6.627000000000001,1,326.437,0,2,1,0.0,-7.43
+O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,Lenacil,-3.355,1,234.29899999999995,1,3,1,54.86,-4.593999999999999
+CCOP(=S)(OCC)SCSCC,Phorate,-3.747,1,260.386,0,0,8,18.46,-4.11
+CCOc1ccc(NC(=O)C)cc1,Phenacetin,-2.342,1,179.219,1,1,3,38.33,-2.35
+CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,Dinitramine,-4.479,1,322.243,1,1,5,115.54000000000002,-5.47
+CCCCCCCO,1-Heptanol,-1.751,1,116.204,1,0,5,20.23,-1.81
+Cn1c(=O)n(C)c2nc[nH]c2c1=O,Theophylline,-1.452,1,180.167,1,2,0,72.68,-1.39
+CCCCC1(CC)C(=O)NC(=O)NC1=O,Butethal,-1.974,1,212.249,2,1,4,75.27000000000001,-1.661
+ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,"P,P'-DDE",-6.553,1,318.0300000000001,0,2,2,0.0,-6.9
+CCCCCCCC(=O)OC,Methyl octanoate,-2.608,1,158.241,0,0,6,26.3,-3.17
+CCc1ccc(CC)cc1,"1,4-Diethylbenzene ",-3.633,1,134.22199999999998,0,1,2,0.0,-3.75
+CCOP(=S)(OCC)SCSC(C)(C)C,Terbufos,-4.367,1,288.44,0,0,7,18.46,-4.755
+COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,Phenmedipham,-4.229,1,300.314,2,2,3,76.66,-4.805
+ClC(=C)Cl,"1,1-Dichloroethylene",-1.939,1,96.944,0,0,0,0.0,-1.64
+Cc1cccc2c1Cc3ccccc32,1-Methylfluorene,-4.478,1,180.25000000000003,0,3,0,0.0,-5.22
+CCCCC=O,Valeraldehyde,-1.103,1,86.13399999999999,0,0,3,17.07,-0.85
+N(c1ccccc1)c2ccccc2,Diphenylamine,-3.857,2,169.227,1,2,2,12.03,-3.504
+CN(C)C(=O)SCCCCOc1ccccc1,Fenothiocarb,-3.297,1,253.367,0,1,6,29.540000000000003,-3.927
+CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,Piperophos,-4.637,1,353.4900000000001,0,1,9,38.77,-4.15
+CCCCCCCI,1-Iodoheptane,-3.904,1,226.101,0,0,5,0.0,-4.81
+c1c(Cl)cccc1c2ccccc2,3-Chlorobiphenyl,-4.685,1,188.657,0,2,1,0.0,-4.88
+OCCCC=C,4-Pentene-1-ol,-0.7909999999999999,1,86.134,1,0,3,20.23,-0.15
+O=C2NC(=O)C1(CCC1)C(=O)N2,Cyclobutyl-5-spirobarbituric acid,-0.527,1,168.15200000000002,2,2,0,75.27,-1.655
+CC(C)C1CCC(C)CC1O ,menthol,-2.782,1,156.269,1,1,1,20.23,-2.53
+CC(C)OC=O,Isopropyl formate,-0.684,1,88.106,0,0,2,26.3,-0.63
+CCCCCC(C)O,2-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.55
+CC(=O)Nc1ccc(Br)cc1,p-Bromoacetanilide,-3.012,1,214.062,1,1,1,29.1,-3.083
+c1ccccc1n2ncc(N)c(Br)c2(=O),brompyrazone,-3.005,1,266.098,1,2,1,60.91,-3.127
+COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,nifedipine,-4.248,1,346.33900000000017,1,2,4,107.77,-4.76
+c2c(C)cc1nc(C)ccc1c2 ,"2,7-dimethylquinoline",-3.342,1,157.216,0,2,0,12.89,-1.94
+CCCCCCC#C,1-Octyne ,-2.509,1,110.2,0,0,4,0.0,-3.66
+CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,cyclobarbital,-2.421,1,236.271,2,2,2,75.27000000000001,-2.17
+c1ccc2c(c1)ccc3c4ccccc4ccc23,Chrysene,-5.568,2,228.294,0,4,0,0.0,-8.057
+CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,Bromacil,-3.419,1,261.119,1,1,2,54.86,-2.523
+Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,"2,2',3,3',5,6-PCB",-7.185,1,360.88200000000006,0,2,1,0.0,-8.6
+Cc1ccccc1O,2-Methylphenol,-2.281,1,108.14,1,1,0,20.23,-0.62
+CC(C)CCC(C)(C)C,"2,2,5-Trimethylhexane",-3.631,1,128.259,0,0,2,0.0,-5.05
+Cc1ccc(C)c2ccccc12,"1,4-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.14
+Cc1cc2c3ccccc3ccc2c4ccccc14,6-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.57
+CCCC(=O)C,2-Pentanone,-0.846,1,86.13399999999999,0,0,2,17.07,-0.19
+Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,"2,2',3,3',5,5',6,6'-PCB",-8.304,1,429.77200000000016,0,2,1,0.0,-9.15
+CCCOC(=O)CC,Methyl butyrate,-1.545,1,116.15999999999998,0,0,3,26.3,-0.82
+CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO,Triamcinolone,-2.734,1,394.43900000000014,4,4,2,115.06000000000002,-3.68
+Nc1ccc(O)cc1,p-Aminophenol,-1.231,1,109.128,2,1,0,46.25,-0.8
+O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,Benznidazole,-2.321,1,260.253,1,2,5,90.06,-2.81
+OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,"Atovaquone(0,430mg/ml) - neutral",-6.269,1,366.84400000000016,1,4,2,54.37,-5.931
+CCNc1nc(Cl)nc(n1)N(CC)CC,Trietazine,-3.233,1,229.715,1,1,5,53.940000000000005,-4.06
+NC(=O)c1cnccn1,Pyrazinamide,-0.674,1,123.11499999999998,1,1,1,68.87,-0.667
+CCC(Br)(CC)C(=O)NC(N)=O,Carbromal,-2.198,1,237.097,2,0,3,72.19,-2.68
+Clc1ccccc1c2ccccc2Cl ,"2,2'-PCB",-4.984,1,223.102,0,2,1,0.0,-5.27
+O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,nitrofurantoin,-1.243,1,238.159,1,2,3,118.04999999999998,-3.38
+Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,Nitrofen,-5.361000000000001,1,284.098,0,2,3,52.37,-5.46
+CC1(C)C2CCC1(C)C(=O)C2,Camphor,-2.158,1,152.237,0,2,0,17.07,-1.96
+O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,5-Allyl-5-phenylbarbital,-2.36,1,244.25,2,2,3,75.27000000000001,-2.369
+CCCCC(=O)OCC,Pentyl propanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-2.25
+CC(C)CCOC(=O)C,Isopentyl acetate,-1.817,1,130.18699999999998,0,0,3,26.3,-1.92
+O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Hexanoyloxymethylphenyltoin,-4.1530000000000005,1,380.444,1,3,8,75.71,-5.886
+Clc1cccc(c1)c2cc(Cl)ccc2Cl ,"2,3',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.01
+CCCBr,1-Bromopropane,-1.949,1,122.993,0,0,1,0.0,-1.73
+CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,Propiconazole,-4.603,1,342.2260000000001,0,3,5,49.17,-3.4930000000000003
+COP(=S)(OC)SCC(=O)N(C)C=O,Formothion,-2.087,1,257.273,0,0,6,55.84,-1.995
+Cc1ncnc2nccnc12,4-methylpteridine,-1.24,1,146.15299999999996,0,2,0,51.56,-0.466
+NC(=S)N,Thiourea,0.3289999999999999,1,76.12400000000001,2,0,0,52.04,0.32
+Cc1ccc(C)cc1,p-Xylene ,-3.035,1,106.168,0,1,0,0.0,-2.77
+CCc1ccccc1CC,"1,2-Diethylbenzene",-3.6010000000000004,1,134.22199999999998,0,1,2,0.0,-3.28
+ClC(Cl)(Cl)C(Cl)(Cl)Cl,Hexachloroethane,-4.215,1,236.74,0,0,0,0.0,-3.67
+CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,Flucythrinate,-6.877999999999999,1,451.4690000000001,0,3,9,68.55000000000001,-6.876
+CCCN(=O)=O,1-Nitropropane,-0.816,1,89.09399999999998,0,0,2,43.14,-0.8
+CC(C)C1CCC(C)CC1=O,Menthone,-2.516,1,154.253,0,1,1,17.07,-2.35
+CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,RTI 24,-4.423,1,273.723,1,3,1,45.23,-5.36
+O=N(=O)c1c(Cl)c(Cl)ccc1,"2,3-Dichloronitrobenzene",-3.322,1,192.00100000000003,0,1,1,43.14,-3.48
+CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,thiamylal,-3.063,1,254.355,2,1,5,58.2,-3.46
+c1ccc2c(c1)c3cccc4cccc2c34,Fluoranthene,-4.957,2,202.256,0,4,0,0.0,-6.0
+CCCOC(C)C,Propylisopropylether,-1.354,1,102.17699999999998,0,0,3,9.23,-1.34
+Cc1cc(C)c2ccccc2c1,"1,3-Dimethylnaphthalene",-4.147,1,156.22799999999998,0,2,0,0.0,-4.29
+CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,diethylstilbestrol,-5.074,1,268.356,2,2,4,40.46,-4.07
+c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,Chlorothalonil,-3.995,1,265.914,0,1,0,47.58,-5.64
+Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,"2,3',4',5-PCB",-6.312,1,291.992,0,2,1,0.0,-7.25
+C1OC1c2ccccc2 ,styrene oxide,-1.826,2,120.15099999999995,0,2,1,12.53,-1.6
+CC(C)c1ccccc1,Isopropylbenzene ,-3.265,1,120.19499999999996,0,1,1,0.0,-3.27
+CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,Deoxycorticosterone,-3.939,1,330.4680000000001,1,4,2,54.370000000000005,-3.45
+c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,chlorquinox,-4.438,1,267.93,0,2,0,25.78,-5.43
+C1OC(O)C(O)C(O)C1O,L-arabinose,0.601,1,150.13,4,1,0,90.15,0.39
+ClCCl,Dichloromethane,-1.156,1,84.93299999999999,0,0,0,0.0,-0.63
+CCc1cccc2ccccc12,1-Ethylnaphthalene ,-4.1,1,156.22799999999998,0,2,1,0.0,-4.17
+COC=O,Methyl formate,-0.048,1,60.05200000000001,0,0,1,26.3,0.58
+Oc1ccccc1N(=O)=O,o-Nitrophenol,-2.318,1,139.11,1,1,1,63.37,-1.74
+Cc1c[nH]c(=O)[nH]c1=O ,thymine,-0.78,1,126.115,2,1,0,65.72,-1.506
+CC(C)C,2-Methylpropane,-1.891,1,58.124,0,0,0,0.0,-2.55
+OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,Inosine,-0.8340000000000001,1,268.22900000000004,4,3,2,133.75,-1.23
+Oc1c(I)cc(C#N)cc1I,Ioxynil,-4.615,1,370.915,1,1,0,44.02,-3.61
+Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,Niclosamide,-5.032,1,327.1230000000001,2,2,3,92.47,-4.7
+CCCCC,Pentane,-2.261,1,72.151,0,0,2,0.0,-3.18
+c1ccccc1O,Phenol,-1.991,1,94.113,1,1,0,20.23,0.0
+Nc3ccc2cc1ccccc1cc2c3 ,2-aminoanthracene,-3.789,1,193.249,1,3,0,26.02,-5.17
+Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,theobromine,-1.05,1,180.167,1,2,0,72.68,-2.523
+c1ccc2cnccc2c1,Isoquinoline,-2.531,2,129.16199999999998,0,2,0,12.89,-1.45
+COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,Anilofos,-5.106,1,367.86,0,1,7,38.77,-4.432
+CCCCCCc1ccccc1,Hexylbenzene ,-4.22,1,162.276,0,1,5,0.0,-5.21
+Clc1ccccc1c2ccccc2,2-Chlorobiphenyl,-4.5280000000000005,1,188.657,0,2,1,0.0,-4.54
+CCCC(=C)C,2-Methyl-1-Pentene,-2.3480000000000003,1,84.16199999999999,0,0,2,0.0,-3.03
+CC(C)C(C)C(C)C,"2,3,4-Trimethylpentane",-3.276,1,114.232,0,0,2,0.0,-4.8
+Clc1cc(Cl)c(Cl)c(Cl)c1Cl,Pentachlorobenzene,-5.167999999999999,1,250.339,0,1,0,0.0,-5.65
+Oc1cccc(c1)N(=O)=O,m-Nitrophenol,-2.318,1,139.11,1,1,1,63.37,-1.01
+CCCCCCCCC=C,1-Decene,-3.781,1,140.26999999999998,0,0,7,0.0,-5.51
+CC(=O)OCC(COC(=O)C)OC(=O)C,Glyceryl triacetate,-1.285,1,218.205,0,0,5,78.9,-0.6
+CCCCc1c(C)nc(nc1O)N(C)C ,dimethirimol,-3.57,1,209.293,1,1,4,49.25000000000001,-2.24
+CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,Cyfluthrin,-6.84,1,434.29400000000015,0,3,6,59.32000000000001,-7.337000000000001
+c1ccncc1,Pyridine,-1.481,2,79.10199999999998,0,1,0,12.89,0.76
+CCCCCCCBr,1-Bromoheptane,-3.366,1,179.101,0,0,5,0.0,-4.43
+Cc1ccncc1C,"3,4-Dimethylpyridine",-2.067,1,107.156,0,1,0,12.89,0.36
+CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,Fludrocortisone,-3.172,1,380.4560000000001,3,4,2,94.83,-3.43
+CCSCc1ccccc1OC(=O)NC ,ethiofencarb,-2.855,1,225.313,1,1,4,38.33,-2.09
+CCOC(=O)CC(=O)OCC,Malonic acid diethylester,-1.413,1,160.16899999999998,0,0,4,52.60000000000001,-0.82
+CC1=CCC(CC1)C(C)=C,d-Limonene,-3.429,1,136.238,0,1,1,0.0,-4.26
+C1Cc2ccccc2C1,Indan,-3.057,2,118.17899999999996,0,2,0,0.0,-3.04
+CC(C)(C)c1ccc(O)cc1,p-t-Butylphenol,-3.192,1,150.22099999999998,1,1,0,20.23,-2.41
+O=C2NC(=O)C1(CC1)C(=O)N2 ,Cyclopropyl-5-spirobarbituric acid,-0.088,1,154.125,2,2,0,75.27,-1.886
+Clc1cccc(I)c1,m-Chloroiodobenzene,-4.384,1,238.455,0,1,0,0.0,-3.55
+Brc1cccc2ccccc12,1-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.35
+CC/C=C/C,trans-2-Pentene ,-2.076,1,70.135,0,0,1,0.0,-2.54
+Cc1cccc(C)n1,"2,6-Dimethylpyridine",-2.0980000000000003,1,107.156,0,1,0,12.89,0.45
+ClC=C(Cl)Cl,Trichloroethylene,-2.312,1,131.389,0,0,0,0.0,-1.96
+Nc1cccc2ccccc12,1-Napthylamine,-2.721,1,143.189,1,2,0,26.02,-1.92
+Cc1cccc(C)c1,m-Xylene ,-3.035,1,106.168,0,1,0,0.0,-2.82
+Oc2ncc1nccnc1n2,2-hydroxypteridine,-1.404,1,148.125,1,2,0,71.79,-1.947
+CO,Methanol,0.441,1,32.042,1,0,0,20.23,1.57
+CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,Amobarbital,-2.312,1,226.276,2,1,4,75.27000000000001,-2.468
+CCC(=O)C,2-Butanone,-0.491,1,72.107,0,0,1,17.07,0.52
+Fc1c[nH]c(=O)[nH]c1=O ,5-fluorouracil,-0.792,1,130.078,2,1,0,65.72,-1.077
+Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,tubercidin,-0.892,1,266.257,4,3,2,126.65,-1.95
+Oc1cccc(O)c1,"1,3-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,0.81
+CCCCCCO,1-Hexanol,-1.3969999999999998,1,102.177,1,0,4,20.23,-1.24
+CCCCCCl,1-Chloropentane,-2.294,1,106.596,0,0,3,0.0,-2.73
+C=CC=C,"1,3-Butadiene",-1.376,1,54.09199999999999,0,0,1,0.0,-1.87
+CCCOC(=O)C,Propyl acetate,-1.125,1,102.13299999999998,0,0,2,26.3,-0.72
+Oc2ccc1CCCCc1c2 ,"5,6,7,8-tetrahydro-2-naphthol",-3.0860000000000003,1,148.205,1,2,0,20.23,-1.99
+NC(=O)CCl ,chloroacetamide,-0.106,1,93.513,1,0,1,43.09,-0.02
+COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,Iodofenphos,-6.148,1,413.0,0,1,4,27.69,-6.62
+Cc1ccc(Cl)cc1,4-Chlorotoluene,-3.297,1,126.586,0,1,0,0.0,-3.08
+CSc1nnc(c(=O)n1N)C(C)(C)C,Metribuzin,-2.324,1,214.294,1,1,1,73.8,-2.253
+Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,Tricresyl phosphate,-6.39,1,368.3690000000001,0,3,6,44.760000000000005,-6.01
+CCCCCC=O,Caproaldehyde,-1.457,1,100.161,0,0,4,17.07,-1.3
+CCCCOC(=O)c1ccc(N)cc1,Butamben,-3.039,1,193.246,1,1,4,52.32,-3.082
+O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,RTI 3,-3.049,1,255.277,1,3,0,68.45,-3.043
+CC(C)=CCC/C(C)=C\CO,Nerol,-2.603,1,154.253,1,0,4,20.23,-2.46
+Clc1ccc(cc1)c2ccccc2Cl ,"2,4'-PCB",-5.142,1,223.102,0,2,1,0.0,-5.28
+O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Octanoyloxymethylphenytoin,-4.84,1,408.498,1,3,10,75.71,-6.523
+CCN(=O)=O,Nitroethane,-0.462,1,75.067,0,0,1,43.14,-0.22
+CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,Ethalfluralin,-5.063,1,333.266,0,1,6,89.51999999999998,-6.124
+Clc1ccc(Cl)c(Cl)c1Cl,"1,2,3,4-Tetrachlorobenzene",-4.546,1,215.894,0,1,0,0.0,-4.57
+CCCC(C)(COC(N)=O)COC(N)=O ,Meprobamate,-1.376,1,218.253,2,0,6,104.64,-1.807
+CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,pregnenolone,-4.342,1,316.48500000000007,1,4,1,37.3,-4.65
+CI,Iodomethane,-1.646,1,141.939,0,0,0,0.0,-1.0
+CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,cycloheximide,-1.5319999999999998,1,281.35200000000003,2,2,3,83.47,-1.13
+O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Heptanoyloxymethylphenytoin,-4.496,1,394.471,1,3,9,75.71,-6.301
+CC1=CC(=O)CC(C)(C)C1 ,isophorone,-2.015,1,138.20999999999998,0,1,0,17.07,-1.06
+O=C1NC(=O)NC(=O)C1(CC)C(C)CC,Butabarbital,-1.958,1,212.249,2,1,3,75.27000000000001,-2.39
+CCCCC(=O)CCCC,5-Nonanone,-2.329,1,142.242,0,0,6,17.07,-2.58
+CCC1(CCC(=O)NC1=O)c2ccccc2 ,Glutethimide,-2.591,1,217.268,1,2,2,46.17,-2.337
+CCC(C)CC,3-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.68
+CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,Etofenprox,-6.896,1,376.496,0,3,9,27.69,-8.6
+Cc1ccccc1n3c(C)nc2ccccc2c3=O,Methaqualone,-3.881,1,250.301,0,3,1,34.89,-2.925
+ClCC#N,Chloroacetonitrile,-0.4479999999999999,1,75.498,0,0,0,23.79,-0.092
+CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,Trichloronate,-5.225,1,333.60400000000004,0,1,5,18.46,-5.752000000000001
+CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,Ethisterone,-3.858,1,312.45300000000003,1,4,0,37.3,-5.66
+c1ccnnc1,Pyridazine,-0.619,2,80.08999999999999,0,1,0,25.78,1.1
+Clc1cc(Cl)c(Cl)c(Cl)c1,"1,2,3,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-4.63
+C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,Diosgenin,-5.681,1,414.63000000000017,1,6,0,38.69,-7.32
+Nc1ccccc1O,o-Aminophenol,-1.465,1,109.128,2,1,0,46.25,-0.72
+CCCCCCCCC(=O)OCC,Ethyl nonanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-3.8
+COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,metalaxyl,-2.87,1,279.336,0,1,5,55.84,-1.601
+CNC(=O)Oc1ccccc1OC(C)C,Propoxur,-2.4090000000000003,1,209.245,1,1,3,47.56,-2.05
+CCC(C)Cl,2-Chlorobutane,-1.94,1,92.569,0,0,1,0.0,-1.96
+Oc1ccc2ccccc2c1,2-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.28
+CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,Oxadiazon,-5.265,1,345.22600000000017,0,2,3,57.26,-5.696000000000001
+CCCCC#C,1-Hexyne ,-1.801,1,82.14599999999999,0,0,2,0.0,-2.36
+CCCCCCCC#C,1-Nonyne ,-2.864,1,124.227,0,0,5,0.0,-4.24
+Cc1ccccc1Cl,2-Chlorotoluene,-3.297,1,126.586,0,1,0,0.0,-3.52
+CC(C)OC(C)C,Diisopropyl ether ,-1.281,1,102.177,0,0,2,9.23,-1.1
+Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,Dapsone,-2.464,1,248.307,2,2,2,86.18,-3.094
+CNN,Methyl hydrazine,0.5429999999999999,1,46.073,2,0,0,38.05,1.34
+CC#C,Propyne,-0.672,1,40.065000000000005,0,0,0,0.0,-0.41
+CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,Phoxim,-4.557,1,298.304,0,1,7,63.84,-4.862
+CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C,Propetamphos,-2.826,1,281.314,1,0,7,56.790000000000006,-3.408
+C=CC=O,Acrolein,-0.184,1,56.064,0,0,1,17.07,0.57
+O=c1[nH]cnc2nc[nH]c12 ,Hypoxanthine,-0.6559999999999999,1,136.114,2,2,0,74.43,-2.296
+Oc2ccc1ncccc1c2 ,6-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.16
+Fc1ccccc1,Fluorobenzene,-2.514,1,96.10399999999998,0,1,0,0.0,-1.8
+CCCCl,1-Chloropropane,-1.585,1,78.542,0,0,1,0.0,-1.47
+CCOC(=O)C,Ethyl acetate,-0.77,1,88.106,0,0,1,26.3,-0.04
+CCCC(C)(C)C,"2,2-Dimethylpentane",-2.938,1,100.20499999999998,0,0,1,0.0,-4.36
+Cc1cc(C)c(C)c(C)c1C,Pentamethylbenzene,-3.993,1,148.249,0,1,0,0.0,-4.0
+CC12CCC(CC1)C(C)(C)O2 ,eucalyptol,-2.579,1,154.253,0,3,0,9.23,-1.64
+CCCCOC(=O)CCCCCCCCC(=O)OCCCC,dibutyl sebacate,-4.726,1,314.46600000000007,0,0,15,52.60000000000001,-3.896
+Clc1ccc(cc1)c2ccc(Cl)cc2 ,"4,4'-PCB",-5.299,1,223.102,0,2,1,0.0,-6.56
+Cc1cccnc1C,"2,3-Dimethylpyridine",-2.067,1,107.156,0,1,0,12.89,0.38
+CC(=C)C1CC=C(C)C(=O)C1,Carvone,-2.042,1,150.22099999999998,0,1,1,17.07,-2.06
+CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,Carbophenthion,-5.827999999999999,1,342.875,0,1,8,18.46,-5.736000000000001
+COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67,"Etoposide (148-167,25mg/ml)",-3.292,1,588.5620000000001,3,7,5,160.83,-3.571
+c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,Perylene,-6.007000000000001,2,252.316,0,5,0,0.0,-8.804
+Cc1ccc(cc1N(=O)=O)N(=O)=O,"2,4-Dinitrotoluene",-2.604,1,182.135,0,1,2,86.28,-2.82
+c1c(Br)ccc2ccccc12 ,2-bromonaphthalene,-4.434,1,207.07,0,2,0,0.0,-4.4
+CNC(=O)Oc1cccc(N=CN(C)C)c1,Formetanate,-1.846,1,221.26,1,1,3,53.93,-2.34
+COc2cnc1ncncc1n2,6-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.139
+Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,nevirapine,-3.397,1,266.30400000000003,1,4,1,58.120000000000005,-3.19
+CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,Isazofos,-3.76,1,313.747,0,1,7,58.4,-3.658
+CC(=C)C=C,"2-Methyl-1,3-Butadiene ",-1.714,1,68.11900000000001,0,0,1,0.0,-2.03
+CC(C)=CCCC(O)(C)C=C,linalool,-2.399,1,154.253,1,0,4,20.23,-1.99
+COP(=S)(OC)Oc1ccc(SC)c(C)c1,Fenthion,-4.265,1,278.335,0,1,5,27.69,-4.57
+OC1CCCCC1,Cyclohexanol ,-1.261,1,100.161,1,1,0,20.23,-0.44
+O=C1NC(=O)NC(=O)C1(C)CC=C,5-Allyl-5-methylbarbital,-1.013,1,182.179,2,1,2,75.27000000000001,-1.16
+CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,Epiandrosterone,-3.882,1,290.447,1,4,0,37.3,-4.16
+OCC(O)C(O)C(O)C(O)CO ,mannitol,0.647,1,182.172,6,0,5,121.38,0.06
+Cc1ccc(cc1)c2ccccc2,4-Methylbiphenyl,-4.424,1,168.239,0,2,1,0.0,-4.62
+CCNc1nc(Cl)nc(NC(C)C)n1,Atrazine,-3.069,1,215.688,2,1,4,62.73,-3.85
+NC(=S)Nc1ccccc1,Phenylthiourea,-1.7009999999999998,1,152.22199999999998,2,1,1,38.05,-1.77
+CCCC(=O)CCC,4-Heptanone,-1.62,1,114.188,0,0,4,17.07,-1.3
+CC(=O)C(C)(C)C,"3,3-Dimethyl-2-butanone",-1.25,1,100.161,0,0,0,17.07,-0.72
+Oc1ccc(Cl)cc1,4-Chlorophenol ,-2.761,1,128.558,1,1,0,20.23,-0.7
+O=C1CCCCC1,Cyclohexanone,-0.996,1,98.145,0,1,0,17.07,-0.6
+Cc1cccc(N)c1,m-Methylaniline,-1.954,1,107.156,1,1,0,26.02,-0.85
+ClC(Cl)(Cl)C#N,Trichloroacetonitrile,-2.019,1,144.388,0,0,0,23.79,-2.168
+CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,norflurazon,-4.029,1,303.67100000000005,1,2,2,46.92,-4.046
+CCCCCCCCC(=O)C,2-Decanone,-2.617,1,156.269,0,0,7,17.07,-3.3
+CCN(CC)c1nc(Cl)nc(NC(C)C)n1,Ipazine,-3.497,1,243.742,1,1,5,53.940000000000005,-3.785
+CCOC(=O)c1ccc(N)cc1,Benzocaine,-2.383,1,165.19199999999998,1,1,2,52.32,-2.616
+Clc1ccc(Cl)c(Cl)c1,"1,2,4-Trichlorobenzene",-4.083,1,181.449,0,1,0,0.0,-3.59
+Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,Triazolam,-3.948,1,343.2170000000001,0,4,1,43.07,-4.09
+Oc1ccccc1O,"1,2-Benzenediol",-1.635,1,110.11199999999998,2,1,0,40.46,0.62
+CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,Reverse Transcriptase inhibitor 1,-2.794,1,254.293,0,3,1,49.330000000000005,-2.62
+CSC,Dimethyl sulfide,-0.758,1,62.137,0,0,0,0.0,-0.45
+Cc1ccccc1Br,2-Bromotoluene,-3.667,1,171.03699999999998,0,1,0,0.0,-2.23
+CCOC(=O)N,O-Ethyl carbamate,-0.218,1,89.09400000000001,1,0,1,52.32,0.85
+CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,megestrol acetate,-4.417,1,384.5160000000002,0,4,2,60.440000000000005,-5.35
+CC(C)C(O)C(C)C,"2,4-Dimethyl-3-pentanol",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-1.22
+c1ccc2ccccc2c1,Napthalene,-3.468,2,128.17399999999995,0,2,0,0.0,-3.6
+CCNc1ccccc1,N-Ethylaniline,-2.389,1,121.18299999999996,1,1,2,12.03,-1.7
+O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,Phenytoin,-3.057,1,252.273,2,3,2,58.2,-4.097
+Cc1c2ccccc2c(C)c3ccc4ccccc4c13,"7,12-Dimethylbenz(a)anthracene",-6.297000000000001,1,256.348,0,4,0,0.0,-7.02
+CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,Dialifor,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34
+COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,Methoxychlor,-5.537999999999999,1,345.6529999999999,0,2,4,18.46,-6.89
+Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,TEFLUBENZURON,-5.462000000000001,1,381.1120000000001,2,2,2,58.2,-7.28
+O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Pentanoyloxymethylphenytoin,-3.81,1,366.417,1,3,7,75.71,-4.678
+CN(C)C(=O)Nc1ccc(Cl)cc1,Monuron,-2.6710000000000003,1,198.653,1,1,1,32.34,-2.89
+OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,Flutriafol,-3.569,1,301.296,1,3,4,50.94,-3.37
+CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O ,triamcinolone diacetate,-3.876,1,478.51300000000026,2,4,4,127.20000000000002,-4.13
+CCCCBr,1-Bromobutane,-2.303,1,137.01999999999998,0,0,2,0.0,-2.37
+Brc1cc(Br)c(Br)cc1Br,"1,2,4,5-Tetrabromobenzene",-6.001,1,393.698,0,1,0,0.0,-6.98
+CC(C)CC(=O)C,4-Methyl-2-pentanone,-1.1840000000000002,1,100.161,0,0,2,17.07,-0.74
+CCSC(=O)N(CC)C1CCCCC1 ,cycloate,-3.35,1,215.362,0,1,3,20.31,-3.4
+COc1ccc(Cl)cc1,4-Chloroanisole,-3.057,1,142.585,0,1,1,9.23,-2.78
+CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Deltamethrin,-7.44,1,505.2060000000002,0,3,6,59.32000000000001,-8.402000000000001
+CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,Talbutal,-2.06,1,224.26,2,1,4,75.27000000000001,-2.016
+COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,Fenitrothion,-3.845,1,277.238,0,1,5,70.83000000000001,-4.04
+Ic1cccc2ccccc12,1-Iodonapthalene,-4.888999999999999,1,254.07,0,2,0,0.0,-4.55
+OCC(O)C(O)C(O)C(O)CO,Sorbitol,0.647,1,182.172,6,0,5,121.38,1.09
+CCS,Ethanethiol,-0.968,1,62.137,1,0,0,0.0,-0.6
+ClCC(Cl)Cl,"1,1,2-Trichloroethane",-1.961,1,133.405,0,0,1,0.0,-1.48
+CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,Pyrolan,-3.141,1,245.282,0,2,2,47.36000000000001,-2.09
+NC(=O)c1ccccc1O,o-Hydroxybenzamide,-1.942,1,137.13799999999998,2,1,1,63.32000000000001,-1.82
+Cc1ccccc1N(=O)=O,o-Nitrotoluene,-2.589,1,137.138,0,1,1,43.14,-2.33
+O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,"5,5-Diisopropylbarbital",-1.942,1,212.249,2,1,2,75.27000000000001,-2.766
+CCc1ccccc1C,2-Ethyltoluene,-3.2960000000000003,1,120.19499999999996,0,1,1,0.0,-3.21
+CCCCCCCCl,1-Chloroheptane,-3.003,1,134.65,0,0,5,0.0,-4.0
+O=C1NC(=O)NC(=O)C1(CC)CC,Barbital,-1.265,1,184.195,2,1,2,75.27000000000001,-2.4
+C(Cc1ccccc1)c2ccccc2,Bibenzyl ,-4.301,2,182.266,0,2,3,0.0,-4.62
+ClC(Cl)C(Cl)Cl,"1,1,2,2-Tetrachloroethane",-2.549,1,167.85,0,0,1,0.0,-1.74
+CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,RTI 23,-4.228,1,283.331,1,3,2,54.46,-5.153
+Cc1ccc2c(ccc3ccccc32)c1,2-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.84
+CCCCOC(=O)c1ccccc1C(=O)OCCCC ,dibutylphthalate,-4.378,1,278.348,0,1,8,52.60000000000001,-4.4
+COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,tetrachloroguaiacol,-4.299,1,261.919,1,1,1,29.46,-4.02
+CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl,Dimecron,-2.426,1,299.6909999999999,0,0,8,65.07000000000001,0.523
+CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,Equilin,-3.555,1,268.356,1,4,0,37.3,-5.282
+CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,Chlorimuron-ethyl (ph 7),-3.719,1,414.82700000000017,1,2,8,127.79,-4.5760000000000005
+COc1ccc(cc1)N(=O)=O,p-Nitroanisole,-2.522,1,153.13699999999997,0,1,2,52.37,-2.41
+CCCCCCCl,1-Chlorohexane,-2.648,1,120.623,0,0,4,0.0,-3.12
+Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,3',4,4',5,5'-PCB",-8.468,1,429.77200000000016,0,2,1,0.0,-9.16
+OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,Raffinose,0.496,1,504.4380000000001,11,3,8,268.67999999999995,-0.41
+CCCCCCCCCCCCCCCCCCCCCCCCCC,hexacosane,-9.702,1,366.7180000000002,0,0,23,0.0,-8.334
+CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,RTI 5,-3.471,1,253.30499999999995,0,3,1,36.44,-3.324
+CC(Cl)Cl,"1,1-Dichloroethane",-1.5759999999999998,1,98.96,0,0,0,0.0,-1.29
+Nc1ccc(cc1)S(N)(=O)=O,Sulfanilamide,-0.954,1,172.20899999999995,2,1,1,86.18,-1.34
+CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,Isopropalin,-5.306,1,309.36600000000004,0,1,8,89.51999999999998,-6.49
+ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,Lindane,-4.009,1,290.832,0,1,0,0.0,-4.64
+CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,Isofenphos,-4.538,1,345.4010000000002,1,1,8,56.790000000000006,-4.194
+Clc1cccc(Cl)c1Cl,"1,2,3-Trichlorobenzene",-4.008,1,181.449,0,1,0,0.0,-4.0
+ClC(Cl)(Cl)Cl,Tetrachloromethane,-2.607,1,153.823,0,0,0,0.0,-2.31
+O=N(=O)c1cc(Cl)c(Cl)cc1,"3,4-Dichloronitrobenzene",-3.448,1,192.001,0,1,1,43.14,-3.2
+OC1CCCCCCC1,Cyclooctanol,-2.14,1,128.215,1,1,0,20.23,-1.29
+CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,17a-Methyltestosterone,-4.073,1,302.4580000000001,1,4,0,37.3,-3.999
+CCOc1ccc(NC(N)=O)cc1,Dulcin,-2.167,1,180.207,2,1,3,64.35,-2.17
+C/C1CCC(\C)CC1,"trans-1,4-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.47
+c1cnc2c(c1)ccc3ncccc23,"1,7-phenantroline",-2.994,2,180.21,0,3,0,25.78,-2.68
+COC(C)(C)C,Methyl t-butyl ether ,-0.984,1,88.14999999999999,0,0,0,9.23,-0.24
+COc1ccc(C=CC)cc1,Anethole,-3.254,1,148.20499999999998,0,1,2,9.23,-3.13
+CCCCCCCCCCCCCCCCO,1-Hexadecanol,-4.94,1,242.44699999999992,1,0,14,20.23,-7.0
+O=c1cc[nH]c(=O)[nH]1 ,uracil,-0.441,1,112.088,2,1,0,65.72,-1.4880000000000002
+Nc1ncnc2nc[nH]c12 ,adenine,-1.255,1,135.13,2,2,0,80.47999999999999,-2.12
+Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,"2,2',3,4,5-PCB",-6.709,1,326.437,0,2,1,0.0,-7.21
+COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,Ancymidol,-2.181,1,256.30499999999995,1,3,4,55.24,-2.596
+c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,Benzo(b)fluoranthene,-6.007000000000001,2,252.316,0,5,0,0.0,-8.23
+O=C(Nc1ccccc1)Nc2ccccc2,Carbanilide,-3.611,1,212.252,2,2,2,41.13,-3.15
+CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,phenobarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322
+Clc1ccc(cc1)c2cccc(Cl)c2Cl ,"2',3,4-PCB",-5.686,1,257.547,0,2,1,0.0,-6.29
+CC(C)c1ccc(NC(=O)N(C)C)cc1,Isoproturon,-2.867,1,206.289,1,1,2,32.34,-3.536
+CCN(CC)C(=O)CSc1ccc(Cl)nn1,Azintamide,-2.231,1,259.762,0,1,5,46.09,-1.716
+CCC(C)(C)CO,"2,2-Dimethyl-1-butanol",-1.365,1,102.17699999999998,1,0,2,20.23,-1.04
+CCCOC(=O)CCC,Ethyl pentanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.75
+Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,"2,4,6-Trinitrotoluene",-2.6060000000000003,1,227.132,0,1,3,129.42000000000002,-3.22
+CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,Bensulide,-4.99,1,397.52400000000006,1,1,10,64.63,-4.2
+C1CCCCCC1,Cycloheptane,-2.9160000000000004,2,98.189,0,1,0,0.0,-3.51
+CCCOC=O,Propyl formate,-0.757,1,88.10599999999998,0,0,3,26.3,-0.49
+CC(C)c1ccccc1C,2-Isopropyltoluene,-3.585,1,134.22199999999995,0,1,1,0.0,-3.76
+Nc1cccc(Cl)c1,m-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.37
+CC(C)CC(C)C,"2,4-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.26
+o1c2ccccc2c3ccccc13,Dibenzofurane,-4.2010000000000005,2,168.195,0,3,0,13.14,-4.6
+CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,ethofumesate,-3.184,1,286.34900000000005,0,2,4,61.830000000000005,-3.42
+CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,Fluometuron,-3.065,1,232.205,1,1,1,32.34,-3.43
+c3ccc2nc1ccccc1cc2c3,Acridine,-3.846,2,179.22199999999998,0,3,0,12.89,-3.67
+CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,Cortisone,-2.893,1,360.45000000000016,2,4,2,91.67,-3.11
+OCC1OC(O)C(O)C(O)C1O,glucose,0.501,1,180.156,5,1,1,110.38,0.74
+Cc1cccc(O)c1,3-Methylphenol,-2.313,1,108.14,1,1,0,20.23,-0.68
+CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,Indapamide,-4.345,1,365.842,2,3,3,92.5,-3.5860000000000003
+CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 ,Lovastatin,-4.731,1,404.54700000000025,1,3,6,72.83,-6.005
+O=N(=O)c1ccc(cc1)N(=O)=O,"1,4-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.39
+CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,Reposal,-2.781,1,262.309,2,3,2,75.27000000000001,-2.696
+CCCCCCCCCC(=O)OCC,Ethyl decanoate,-3.671,1,200.322,0,0,9,26.3,-4.1
+CN(C)C(=O)Nc1ccccc1,Fenuron,-1.847,1,164.208,1,1,1,32.34,-1.6
+CCCOCC,Ethyl propyl ether,-1.072,1,88.14999999999999,0,0,3,9.23,-0.66
+CC(C)O,2-Propanol,-0.261,1,60.096,1,0,0,20.23,0.43
+Cc1ccc2ccccc2c1,2-Methylnapthalene,-3.802,1,142.201,0,2,0,0.0,-3.77
+ClC(Br)Br,Chlorodibromethane,-2.54,1,208.28,0,0,0,0.0,-1.9
+CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,Hexestrol,-4.854,1,270.372,2,2,5,40.46,-4.43
+CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,Malathion,-3.391,1,330.3640000000001,0,0,9,71.06,-3.37
+ClCc1ccccc1,Benzylchloride,-2.887,1,126.58599999999996,0,1,1,0.0,-2.39
+C/C=C/C=O,t-Crotonaldehyde,-0.604,1,70.09100000000001,0,0,1,17.07,0.32
+CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,Chlorbromuron,-3.938,1,293.548,1,1,2,41.57,-3.924
+Cc1c2ccccc2c(C)c3ccccc13,"9,10-Dimethylanthracene",-5.228,1,206.288,0,3,0,0.0,-6.57
+CCCCCC(=O)OC,Methyl hexanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.87
+CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,Dimefuron,-3.831,1,338.79500000000013,1,2,2,80.37,-4.328
+CC(=O)Nc1ccc(F)cc1,p-Fluoroacetanilide,-2.181,1,153.156,1,1,1,29.1,-1.78
+CCc1cccc(CC)c1N(COC)C(=O)CCl ,alachlor,-3.319,1,269.77199999999993,0,1,6,29.54,-3.26
+C1CCC=CC1,Cyclohexene,-2.16,2,82.146,0,1,0,0.0,-2.59
+CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,Hydrocortisone ,-3.159,1,362.4660000000002,3,4,2,94.83,-3.09
+c1cncnc1,Pyrimidine,-0.884,2,80.08999999999999,0,1,0,25.78,1.1
+Clc1ccc(cc1)N(=O)=O,p-Chloronitrobenzene,-2.901,1,157.55599999999998,0,1,1,43.14,-2.92
+CCC(=O)OC,Methyl propionate,-0.836,1,88.106,0,0,1,26.3,-0.14
+Clc1ccccc1N(=O)=O,o-Chloronitrobenzene,-2.775,1,157.55599999999998,0,1,1,43.14,-2.55
+CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,Neburon,-4.157,1,275.179,1,1,4,32.34,-4.77
+CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,Buthidazole,-2.398,1,256.331,1,2,1,69.56,-1.877
+O=N(=O)c1ccccc1,Nitrobenzene,-2.2880000000000003,1,123.11099999999996,0,1,1,43.14,-1.8
+Ic1ccccc1,Iodobenzene,-3.8,1,204.01,0,1,0,0.0,-3.01
+CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,Metolazone,-3.777,1,365.8420000000001,2,3,2,92.5,-3.78
+COc1ccccc1OCC(O)COC(N)=O,Methocarbamol,-1.4280000000000002,1,241.243,2,1,6,91.01,-0.985
+CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,butachlor,-4.347,1,311.85300000000007,0,1,9,29.54,-4.19
+Oc1cccc(Cl)c1Cl,"2,3-Dichlorophenol",-3.144,1,163.003,1,1,0,20.23,-1.3
+CCCC(=O)OC,Propyl butyrate,-1.1909999999999998,1,102.13299999999998,0,0,2,26.3,-1.92
+CCC(=O)Nc1ccc(Cl)c(Cl)c1,Propanil,-3.644,1,218.083,1,1,2,29.1,-3.0
+Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,Triamterene,-3.051,1,253.26900000000003,3,3,1,129.62,-2.404
+CCCCCC(=O)OCC,Ethyl hexanoate,-2.254,1,144.21399999999997,0,0,5,26.3,-2.35
+OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,chloralose,-1.887,1,309.529,3,2,2,88.38000000000001,-1.84
+CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,Amitraz,-5.533,1,293.41400000000004,0,2,4,27.96,-5.47
+COc1nc(NC(C)C)nc(NC(C)C)n1,Prometon,-3.448,1,225.296,2,1,5,71.96000000000001,-2.478
+CCCCCCC=C,1-Octene ,-3.073,1,112.216,0,0,5,0.0,-4.44
+Cc1ccc(N)cc1,p-Methylaniline ,-1.954,1,107.156,1,1,0,26.02,-1.21
+Nc1nccs1 ,aminothiazole,-1.226,1,100.146,1,1,0,38.91,-0.36
+c1ccccc1(OC(=O)NC),Metolcarb,-1.947,1,151.165,1,1,1,38.33,-1.803
+CCCC(O)CC,3-Hexanol,-1.324,1,102.177,1,0,3,20.23,-0.8
+c3ccc2c(O)c1ccccc1cc2c3 ,9-anthrol,-4.148,1,194.233,1,3,0,20.23,-4.73
+Cc1ccc2cc3ccccc3cc2c1,2-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-6.96
+Cc1cccc(C)c1C,"1,2,3-Trimethylbenzene ",-3.312,1,120.195,0,1,0,0.0,-3.2
+CNC(=O)Oc1ccc(N(C)C)c(C)c1,Aminocarb,-2.677,1,208.261,1,1,2,41.57,-2.36
+CCCCCCCC(C)O,2-Nonanol,-2.387,1,144.258,1,0,6,20.23,-2.74
+CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,Methyldymron,-3.863,1,268.36,1,2,3,32.34,-3.35
+CCCC(=O)CC,3-Hexanone,-1.266,1,100.161,0,0,3,17.07,-0.83
+Oc1c(Br)cc(C#N)cc1Br ,bromoxynil,-3.793,1,276.915,1,1,0,44.02,-3.33
+Clc1ccc(cc1Cl)c2ccccc2 ,"3,4-PCB",-5.223,1,223.102,0,2,1,0.0,-6.39
+CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,Mefenacet,-4.504,1,298.367,0,3,4,42.43000000000001,-4.873
+Oc1cccc2ncccc12 ,5-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.54
+CC1=C(SCCO1)C(=O)Nc2ccccc2,Carboxin,-2.927,1,235.308,1,2,2,38.33,-3.14
+CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,Ethoxyzolamide,-3.085,1,258.324,1,2,3,82.28,-3.81
+Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,Pentachlorophenol,-4.835,1,266.338,1,1,0,20.23,-4.28
+ClCBr,Bromochloromethane,-1.519,1,129.384,0,0,0,0.0,-0.89
+CCC1(CC)C(=O)NC(=O)N(C)C1=O ,metharbital,-1.658,1,198.222,1,1,2,66.48,-2.23
+CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,deoxycorticosterone acetate,-4.472,1,372.5050000000002,0,4,3,60.440000000000005,-4.63
+NC(=O)NCc1ccccc1 ,benzylurea,-1.509,1,150.18099999999998,2,1,2,55.120000000000005,-0.95
+CN(C)C(=O)Nc1ccc(C)c(Cl)c1,Chlortoluron,-3.048,1,212.68,1,1,1,32.34,-3.483
+CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,Linuron,-3.5810000000000004,1,249.097,1,1,2,41.57,-3.592
+OC1CCCCCC1,Cycloheptanol,-1.7,1,114.188,1,1,0,20.23,-0.88
+CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,Thiamphenicol,-1.936,1,356.2270000000001,3,1,6,103.70000000000002,-2.154
+CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,thiopental,-2.96,1,242.344,2,1,4,58.2,-3.36
+CC(=O)Nc1nnc(s1)S(N)(=O)=O ,acetazolamide,-0.7929999999999999,1,222.251,2,1,2,115.04,-2.36
+Oc1ccc(cc1)N(=O)=O,p-Nitrophenol,-2.318,1,139.11,1,1,1,63.37,-0.74
+ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,Aldrin,-5.511,1,364.914,0,4,0,0.0,-6.307
+C1CCOC1,Tetrahydrofurane ,-0.62,2,72.107,0,1,0,9.23,0.49
+Nc1ccccc1N(=O)=O,o-Nitroaniline,-2.277,1,138.126,1,1,1,69.16,-1.96
+Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,"2,2',3,3'-PCB",-6.079,1,291.992,0,2,1,0.0,-7.28
+CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,phenylbutazone,-4.0760000000000005,1,308.38100000000003,0,3,5,40.620000000000005,-3.81
+Cc1c(cccc1N(=O)=O)N(=O)=O,"2,6-Dinitrotoluene",-2.553,1,182.135,0,1,2,86.28,-3.0
+CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,Progesterone,-4.17,1,314.46900000000005,0,4,1,34.14,-4.42
+CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,Chlorazine,-3.663,1,257.76899999999995,0,1,6,45.150000000000006,-4.4110000000000005
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,captafol,-4.365,1,349.06600000000014,0,2,3,37.38,-5.4
+c1(Br)c(Br)cc(Br)cc1,"1,2,4-tribromobenzene",-5.144,1,314.802,0,1,0,0.0,-4.5
+OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,Oxazepam,-3.517,1,286.718,2,3,1,61.690000000000005,-3.952
+O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,Secobarbital,-2.415,1,238.28699999999995,2,1,5,75.27000000000001,-2.356
+c1(O)c(C)ccc(C(C)C)c1,Carvacrol,-3.224,1,150.22099999999998,1,1,1,20.23,-2.08
+C1SC(=S)NC1(=O),rhodanine,-0.396,1,133.197,1,1,0,29.1,-1.77
+Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,Morin,-2.7310000000000003,1,302.23800000000006,5,3,1,131.36,-3.083
+ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,Kepone,-5.112,1,490.6390000000001,0,6,0,17.07,-5.259
+CCN(CC)C(=S)SSC(=S)N(CC)CC,Disulfiram,-3.862,1,296.5520000000001,0,0,4,6.48,-4.86
+C1CCCCC1,Cyclohexane,-2.477,2,84.162,0,1,0,0.0,-3.1
+ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,Dienochlor,-7.848,1,474.64,0,2,1,0.0,-7.278
+CN(C)C=Nc1ccc(Cl)cc1C,chlordimeform,-3.164,1,196.681,0,1,2,15.6,-2.86
+CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,Equilenin,-3.927,1,266.34,1,4,0,37.3,-5.24
+CCCCCCCCO,1-Octanol,-2.105,1,130.23100000000002,1,0,6,20.23,-2.39
+CCSCC,Diethyl sulfide,-1.598,1,90.191,0,0,2,0.0,-1.34
+ClCCCl,"1,2-Dichloroethane",-1.374,1,98.96,0,0,1,0.0,-1.06
+CCC(C)(C)Cl,2-Chloro-2-methylbutane,-2.278,1,106.596,0,0,1,0.0,-2.51
+ClCCBr,1-Chloro-2-bromoethane,-1.7380000000000002,1,143.411,0,0,1,0.0,-1.32
+Nc1ccc(cc1)N(=O)=O,p-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.37
+OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,Lactose,1.071,1,342.297,8,2,4,189.53,-0.244
+CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,RTI 2,-3.125,1,268.32,0,3,2,49.330000000000005,-2.86
+Clc1ccccc1,Chlorobenzene,-2.975,1,112.55899999999995,0,1,0,0.0,-2.38
+CCCCCCCC=C,1-Nonene ,-3.427,1,126.243,0,0,6,0.0,-5.05
+Brc1ccc(I)cc1,p-Bromoiodobenzene,-4.754,1,282.90599999999995,0,1,0,0.0,-4.56
+CCC(C)(O)CC,3-Methyl-3-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.36
+CCCCCc1ccccc1,Pentylbenzene,-3.899,1,148.249,0,1,4,0.0,-4.64
+NC(=O)NC1NC(=O)NC1=O ,allantoin,0.652,1,158.117,4,1,1,113.32,-1.6
+OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,Glafenine,-5.052,1,372.80800000000016,3,3,6,91.68,-4.571000000000001
+ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,DDD,-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2
+CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,testosterone acetate,-4.449,1,330.4680000000001,0,4,1,43.370000000000005,-5.184
+Clc1cccc2ccccc12,1-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-3.93
+CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,RTI 19,-4.007,1,252.31699999999995,0,3,1,23.55,-4.749
+CCCCC(C)O,2-Hexanol,-1.324,1,102.17699999999998,1,0,3,20.23,-0.89
+CCCC1CCCC1,Propylcyclopentane,-3.16,1,112.216,0,1,2,0.0,-4.74
+CCOC(=O)c1cncn1C(C)c2ccccc2,Etomidate,-3.359,1,244.294,0,2,4,44.12,-4.735
+Oc1ccc(Cl)c(Cl)c1,"3,4-Dichlorophenol",-3.352,1,163.003,1,1,0,20.23,-1.25
+CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Cypermethrin,-6.775,1,416.30400000000014,0,3,6,59.32000000000001,-8.017000000000001
+c2ccc1ocnc1c2,Benzoxazole,-2.214,2,119.12299999999998,0,2,0,26.03,-1.16
+CCCCCO,1-Pentanol,-1.042,1,88.14999999999999,1,0,3,20.23,-0.6
+CCN(CC)c1ccccc1,"N,N-Diethylaniline",-3.16,1,149.237,0,1,3,3.24,-3.03
+Fc1cccc(F)c1,"1,3-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-2.0
+ClCCC#N ,3-chloropropionitrile,-0.522,1,89.525,0,0,1,23.79,-0.29
+CC(C)(C)Cc1ccccc1,t-Pentylbenzene,-3.867,1,148.249,0,1,1,0.0,-4.15
+O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,5-Ethyl-5-phenylbarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322
+Clc1ccccc1I,o-Chloroiodobenzene,-4.384,1,238.455,0,1,0,0.0,-3.54
+c2ccc1[nH]nnc1c2,Benzotriazole,-2.21,2,119.127,1,2,0,41.57,-0.78
+CNC(=O)Oc1cccc2CC(C)(C)Oc12,Carbofuran,-3.05,1,221.256,1,2,1,47.56,-2.8
+Cc1cccc(C)c1O,"2,6-Dimethylphenol",-2.589,1,122.167,1,1,0,20.23,-1.29
+CC(C)C(C)O,3-Methyl-2-butanol,-0.954,1,88.14999999999999,1,0,1,20.23,-0.18
+c1ccccc1C(O)c2ccccc2,benzhydrol,-3.033,1,184.238,1,2,2,20.23,-2.55
+CCCCCCCCCC(=O)OC,Methyl decanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-4.69
+COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,Dicapthon,-4.188,1,297.656,0,1,5,70.83000000000001,-4.31
+CC(C)CBr,1-Bromo-2-methylpropane,-2.2880000000000003,1,137.01999999999998,0,0,1,0.0,-2.43
+CCI,Iodoethane,-2.066,1,155.966,0,0,0,0.0,-1.6
+CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,Pirimicarb,-2.34,1,238.291,0,1,2,58.56000000000001,-1.95
+CCCCCCBr,1-Bromohexane,-3.012,1,165.074,0,0,4,0.0,-3.81
+CCCC(C)C,2-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.74
+Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,Tetrafluthrin,-6.339,1,418.7360000000001,0,2,4,26.3,-7.321000000000001
+CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,Metolachlor,-3.431,1,283.7989999999999,0,1,6,29.54,-2.73
+ON=Cc1ccc(o1)N(=O)=O ,nifuroxime,-1.843,1,156.09699999999998,1,1,2,88.87,-2.19
+CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Fluvalinate,-8.057,1,502.9200000000002,1,3,8,71.35,-8.003
+Nc1nc[nH]n1,Amitrole,-0.674,1,84.082,2,1,0,67.59,0.522
+BrC(Br)Br,Tribromomethane,-2.904,1,252.731,0,0,0,0.0,-1.91
+COP(=O)(OC)C(O)C(Cl)(Cl)Cl,Trichlorfon,-1.866,1,257.437,1,0,3,55.760000000000005,-0.22
+CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,Phosalone,-5.024,1,367.8160000000001,0,2,7,53.6,-5.233
+OCc1ccccc1,Phenylmethanol,-1.699,1,108.13999999999996,1,1,1,20.23,-0.4
+O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,Coumatetralyl,-5.194,1,292.33400000000006,1,4,1,50.44,-2.84
+Oc1ccc(Br)cc1,4-Bromophenol,-3.132,1,173.009,1,1,0,20.23,-1.09
+CC(C)Br,2-Bromopropane,-1.949,1,122.993,0,0,0,0.0,-1.59
+CC(C)CC(C)(C)C,"2,2,4-Trimethylpentane",-3.276,1,114.232,0,0,1,0.0,-4.74
+O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,"1,3,5-Trinitrobenzene",-2.324,1,213.105,0,1,3,129.42000000000002,-2.89
+CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,Nimetazepam,-3.557,1,295.29800000000006,0,3,2,75.81,-3.796
+CCC,Propane,-1.5530000000000002,1,44.097,0,0,0,0.0,-1.94
+Nc1cc(nc(N)n1=O)N2CCCCC2 ,Minoxidil,-1.809,1,209.253,2,2,1,95.11,-1.989
+Nc2cccc3nc1ccccc1cc23 ,1-aminoacridine,-3.542,1,194.237,1,3,0,38.91,-4.22
+c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,Benzo(k)fluoranthene,-6.007000000000001,2,252.316,0,5,0,0.0,-8.49
+OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,Dicofol,-6.268,1,370.49,1,2,2,20.23,-5.666
+C1Cc2cccc3cccc1c23,Acenapthene,-3.792,2,154.21199999999996,0,3,0,0.0,-4.63
+CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,Dialifos,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34
+Brc1ccc(Br)cc1,"1,4-Dibromobenzene",-4.298,1,235.906,0,1,0,0.0,-4.07
+Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,Methazole,-3.6010000000000004,1,261.064,0,2,1,57.14,-2.82
+Oc1ccc(cc1)c2ccccc2,p-Phenylphenol,-3.701,1,170.211,1,2,1,20.23,-3.48
+CC1=C(CCCO1)C(=O)Nc2ccccc2 ,pyracarbolid,-2.83,1,217.26800000000003,1,2,2,38.33,-2.56
+CCOC=C,Ethyl vinyl ether,-0.857,1,72.10700000000001,0,0,2,9.23,-0.85
+CCC#C,1-Butyne,-1.092,1,54.09199999999999,0,0,0,0.0,-1.24
+COc1ncnc2nccnc12 ,4-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.11
+CCCCC(C)(O)CC,3-Methyl-3-heptanol,-2.017,1,130.23099999999997,1,0,4,20.23,-1.6
+Clc1ccc(Cl)cc1,"1,4-Dichlorobenzene",-3.5580000000000003,1,147.00400000000002,0,1,0,0.0,-3.27
+O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Ethanoyloxymethylphenytoin,-2.7230000000000003,1,324.33600000000007,1,3,4,75.71,-4.47
+CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,"Sparsomycin (3,8mg/ml)",-1.57,1,361.4450000000001,4,1,8,132.11999999999998,-1.981
+Cc1c[nH]c2ccccc12 ,3-methylindole,-2.9810000000000003,1,131.17799999999997,1,2,0,15.79,-2.42
+COc2ncc1nccnc1n2,2-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-1.11
+CNC(=O)Oc1ccccc1C2OCCO2,Dioxacarb,-1.614,1,223.22799999999995,1,2,2,56.790000000000006,-1.57
+C1N(C(=O)NCC(C)C)C(=O)NC1,isocarbamid,-1.508,1,185.227,2,1,2,61.440000000000005,-2.15
+CC#N,Acetonitrile,0.152,1,41.053,0,0,0,23.79,0.26
+CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,Fenoxycarb,-4.662,1,301.34200000000004,1,2,7,56.790000000000006,-4.7
+CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,acetyl sulfisoxazole,-2.024,1,293.34800000000007,1,2,3,89.43,-3.59
+ClCC(Cl)(Cl)Cl,"1,1,1,2-Tetrachloroethane",-2.794,1,167.85,0,0,0,0.0,-2.18
+CCCCO,1-Butanol,-0.688,1,74.12299999999999,1,0,2,20.23,0.0
+CC1CCCCC1NC(=O)Nc2ccccc2,Siduron,-3.779,1,232.32700000000003,2,2,2,41.13,-4.11
+Clc1cc(Cl)cc(Cl)c1,"1,3,5-Trichlorobenzene",-4.159,1,181.449,0,1,0,0.0,-4.48
+O=Cc1ccco1,Furfural,-1.391,1,96.08499999999998,0,1,1,30.21,-0.1
+CC(C)CCO,3-Methylbutan-1-ol,-1.027,1,88.14999999999999,1,0,2,20.23,-0.51
+O=Cc2ccc1OCOc1c2 ,piperonal,-2.033,1,150.13299999999998,0,2,1,35.53,-1.63
+CC(=C)C,2-Methylpropene,-1.5730000000000002,1,56.108,0,0,0,0.0,-2.33
+O=Cc1ccccc1,Benzaldehyde,-1.999,1,106.12399999999997,0,1,1,17.07,-1.19
+CC(=C)C(=C)C,"2,3-Dimethyl-1,3-Butadiene",-2.052,1,82.146,0,0,1,0.0,-2.4
+CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,Benfuracarb,-5.132999999999999,1,410.5360000000002,0,2,8,68.31,-4.71
+O2c1ccccc1N(C)C(=O)c3cccnc23 ,RTI 10,-2.7710000000000004,1,226.235,0,3,0,42.43,-3.672
+C1c2ccccc2c3ccccc13,Fluorene ,-4.125,2,166.22299999999998,0,3,0,0.0,-5.0
+CC1CCCCC1,Methylcyclohexane ,-2.891,1,98.189,0,1,0,0.0,-3.85
+NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,sulfaguanidine,-0.706,1,214.25,4,1,2,122.06,-1.99
+COC(=O)c1ccc(O)cc1,Methylparaben,-2.441,1,152.149,1,1,1,46.53,-1.827
+CC1CCCO1,2-Methyltetrahydrofurane,-1.034,1,86.134,0,1,0,9.23,0.11
+CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,Santonin,-2.43,1,246.30599999999995,0,3,0,43.370000000000005,-3.09
+OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,Salicin,-0.975,1,286.28,5,2,4,119.61,-0.85
+CCCI,1-Iodopropane,-2.486,1,169.993,0,0,1,0.0,-2.29
+CCNc1nc(NC(C)C)nc(SC)n1,Ametryn,-3.43,1,227.337,2,1,5,62.73,-3.04
+CCCO,1-Propanol,-0.3339999999999999,1,60.096,1,0,1,20.23,0.62
+CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,Hydroxyprogesterone-17a,-3.876,1,330.4680000000001,1,4,1,54.37,-3.817
+CCCC(C)O,2-Pentanol,-0.97,1,88.14999999999999,1,0,2,20.23,-0.29
+OC(C(=O)c1ccccc1)c2ccccc2,benzoin,-3.148,1,212.248,1,2,3,37.3,-2.85
+Cc1ccc(O)c(C)c1,"2,4-Dimethylphenol",-2.6210000000000004,1,122.167,1,1,0,20.23,-1.19
+Clc1cccc(c1)N(=O)=O,m-Chloronitrobenzene ,-2.901,1,157.55599999999998,0,1,1,43.14,-2.77
+Cc2c(N)c(=O)n(c1ccccc1)n2C,ampyrone,-1.192,1,203.245,1,2,1,52.95,-0.624
+Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,"2,2',4,5'-PCB",-6.23,1,291.992,0,2,1,0.0,-6.57
+ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,"Hexachloro-1,3-butadiene",-4.546,1,260.762,0,0,1,0.0,-4.92
+CCNc1nc(NC(C)(C)C)nc(SC)n1,Terbutryn,-3.75,1,241.364,2,1,4,62.73,-4.0
+CCC(C)CCO,3-Methyl-2-pentanol,-1.308,1,102.177,1,0,3,20.23,-0.71
+Cc2ncc1nccnc1n2,2-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.12
+CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,Danazol,-4.557,1,337.4630000000001,1,5,0,46.260000000000005,-5.507000000000001
+CCCCI,1-Iodobutane,-2.841,1,184.02,0,0,2,0.0,-2.96
+Brc1ccc2ccccc2c1,2-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.4
+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 ,"Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL)",-5.312,1,780.9490000000001,6,8,7,203.06,-4.081
+FC(F)(F)c1ccccc1,Benzyltrifluoride,-3.099,1,146.111,0,1,0,0.0,-2.51
+CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,Dihexyl phthalate,-5.757999999999999,1,334.45600000000024,0,1,12,52.60000000000001,-6.144
+c1ccc2c(c1)sc3ccccc23,Dibenzothiophene,-4.597,2,184.263,0,3,0,0.0,-4.38
+Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,"2,3',4,4'-PCB",-6.709,1,326.437,0,2,1,0.0,-7.8
+Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,"2,2',3,3',4,4'-PCB",-7.192,1,360.88200000000006,0,2,1,0.0,-8.01
+CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,Warfarin,-3.913,1,308.3330000000001,1,3,4,67.50999999999999,-3.893
+c1ccccc1C(O)C(O)c2ccccc2,hydrobenzoin,-2.645,1,214.264,2,2,3,40.46,-1.93
+COC(=O)c1ccccc1C(=O)OC,Dimethyl phthalate,-2.347,1,194.18599999999995,0,1,2,52.60000000000001,-1.66
+CCCCCCCC(=O)OCC,Ethyl octanoate,-2.962,1,172.26799999999997,0,0,7,26.3,-3.39
+CCSSCC,Diethyldisulfide,-2.364,1,122.258,0,0,3,0.0,-2.42
+CCOCCOCC,"1,2-Diethoxyethane ",-0.833,1,118.176,0,0,5,18.46,-0.77
+Clc1cc(Cl)c(Cl)cc1Cl,"1,2,4,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-5.56
+Nc1ccc(cc1)c2ccc(N)cc2,p-benzidine,-2.613,1,184.242,2,2,1,52.04,-2.7
+CCCCCC=C,1-Heptene,-2.718,1,98.189,0,0,4,0.0,-3.73
+CCCCc1c(C)nc(NCC)[nH]c1=O,Ethirimol,-2.732,1,209.293,2,1,5,57.78,-3.028
+O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,Pentobarbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.39
+Nc1ccccc1Cl,o-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.52
+COc1cccc(Cl)c1,3-Chloroanisole,-3.057,1,142.58499999999998,0,1,1,9.23,-2.78
+CCCCN(CC)C(=O)SCCC,Pebulate,-3.131,1,203.351,0,0,6,20.31,-3.53
+CCCCOC=O,Butyl acetate,-1.111,1,102.13299999999998,0,0,4,26.3,-1.37
+CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,Prednisolone,-2.974,1,360.4500000000002,3,4,2,94.83,-3.18
+BrC(Cl)Cl,Bromodichloromethane,-2.176,1,163.82899999999998,0,0,0,0.0,-1.54
+CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,adrenosterone,-2.99,1,300.3980000000001,0,4,0,51.21,-3.48
+c1ccc(cc1)c2ccc(cc2)c3ccccc3,p-terphenyl,-5.7410000000000005,2,230.31,0,3,2,0.0,-7.11
+Oc1ccc(C=O)cc1,p-Hydroxybenzaldehyde ,-2.003,1,122.12299999999998,1,1,1,37.3,-0.96
+CBr,Bromomethane,-1.109,1,94.939,0,0,0,0.0,-0.79
+Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,Perfluidone,-4.945,1,379.381,1,2,4,80.31,-3.8
+CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,Coumachlor,-4.553999999999999,1,342.7780000000001,1,3,4,67.50999999999999,-5.839
+CCc1ccc2ccccc2c1,2-Ethylnaphthalene,-4.1,1,156.22799999999998,0,2,1,0.0,-4.29
+Nc1c(C)c[nH]c(=O)n1 ,5-methylcytosine,-0.257,1,125.131,2,1,0,71.77000000000001,-1.4580000000000002
+Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,"2,3,4,5,6-PCB",-6.785,1,326.437,0,2,1,0.0,-7.92
+c1c(NC(=O)c2ccccc2(I))cccc1,benodanil,-4.245,1,323.133,1,2,2,29.1,-4.21
+Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C,Riboflavin,-1.865,1,376.36900000000014,5,3,5,161.56,-3.685
+Fc1ccccc1Br,o-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.7
+Oc1ccc(Cl)cc1Cl,"2,4-Dichlorophenol ",-3.22,1,163.003,1,1,0,20.23,-1.55
+CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,Permethrin,-7.129,1,391.2940000000001,0,3,6,35.53,-6.291
+CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,piroxicam,-3.4730000000000003,1,331.353,2,3,2,99.6,-4.16
+O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Propanoyloxymethylphenytoin,-3.128,1,338.36300000000006,1,3,5,75.71,-4.907
+C1CCCC1,Cyclopentane ,-2.0380000000000003,2,70.135,0,1,0,0.0,-2.64
+Cc1ccccc1N,o-Toluidine,-1.922,1,107.156,1,1,0,26.02,-2.21
+c1(OC)ccc(CC=C)cc1,Estragole,-3.074,1,148.205,0,1,3,9.23,-2.92
+CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,karbutilate,-2.655,1,279.34,2,1,2,70.67,-2.93
+CC(C)C=C,3-Methyl-1-Butene,-1.994,1,70.135,0,0,1,0.0,-2.73
+Oc1ccccn1,2-Hydroxypyridine,-1.655,1,95.101,1,1,0,33.120000000000005,1.02
+CC,Ethane,-1.132,1,30.07,0,0,0,0.0,-1.36
+Clc1ccccc1Cl,"1,2-Dichlorobenzene",-3.482,1,147.00399999999996,0,1,0,0.0,-3.05
+Sc2nc1ccccc1s2 ,mercaptobenzothiazole,-3.411,1,167.25799999999998,1,2,0,12.89,-3.18
+Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,"2,2',3,3',4,4',5,5',6,6'-PCB",-9.589,1,498.66200000000026,0,2,1,0.0,-11.6
+COc2c1occc1cc3ccc(=O)oc23 ,Methoxsalen,-3.25,1,216.19199999999995,0,3,1,52.58,-3.664
+CC(=O)N,Acetamide,0.494,1,59.068,1,0,0,43.09,1.58
+Cc1cccc2ccccc12,1-Methylnaphthalene,-3.802,1,142.201,0,2,0,0.0,-3.7
+CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,Napropamide,-4.088,1,271.36,0,2,5,29.540000000000003,-3.57
+CC(O)C(C)(C)C,"3,3-Dimethyl-2-butanol",-1.2919999999999998,1,102.177,1,0,0,20.23,-0.62
+CCCC(=O)OCC,Methyl pentanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.36
+CC2=CC(=O)c1ccccc1C2=O ,Menadione,-2.667,1,172.18299999999996,0,2,0,34.14,-3.03
+c1ccc2c(c1)ccc3ccccc32,Phenanthrene,-4.518,2,178.23399999999998,0,3,0,0.0,-5.26
+Cc1ccnc(C)c1,"2,4-Dimethylpyridine",-2.0980000000000003,1,107.156,0,1,0,12.89,0.38
+CCCCCCCCCO,1-Nonanol,-2.46,1,144.258,1,0,7,20.23,-3.01
+BrCBr,Dibromomethane,-1.883,1,173.83499999999998,0,0,0,0.0,-1.17
+CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,Dexamethasone,-3.4,1,392.4670000000002,3,4,2,94.83,-3.59
+Cc1ccc2cc(C)ccc2c1,"2,6-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.89
+CCSC(=O)N(CC(C)C)CC(C)C,Butylate,-3.4530000000000003,1,217.378,0,0,5,20.31,-3.68
+O=N(=O)OCC(CON(=O)=O)ON(=O)=O ,nitroglycerin,-2.029,1,227.085,0,0,8,157.11,-2.22
+Nc1cccc(c1)N(=O)=O,m-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.19
+CCCCCl,1-Chlorobutane,-1.94,1,92.569,0,0,2,0.0,-2.03
+ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,triforine,-3.715,1,430.9340000000001,2,1,6,64.68,-4.19
+Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,Fluridone,-4.249,1,329.321,0,3,2,22.0,-4.445
+Nc3cc2c1ccccc1ccc2c4ccccc34 ,6-aminochrysene,-4.849,1,243.309,1,4,0,26.02,-6.2
+CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,Estrone,-3.872,1,270.372,1,4,0,37.3,-3.955
+CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,RTI 17,-4.227,1,269.373,0,3,1,19.37,-4.706
+CC1CO1,"1,2-Propylene oxide",-0.358,1,58.08,0,1,0,12.53,-0.59
+O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,Nitrazepam,-3.4730000000000003,1,281.271,1,3,2,84.6,-3.796
+CCNC(=S)NCC,"1,3-diethylthiourea",-1.028,1,132.232,2,0,2,24.06,-1.46
+Oc1cc(Cl)cc(Cl)c1Cl,"2,3,5-Trichlorophenol",-3.78,1,197.448,1,1,0,20.23,-2.67
+CCCCC(=O)OC,Propyl propanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.34
+Nc1ccccc1,Aniline ,-1.632,1,93.129,1,1,0,26.02,-0.41
+Cc1cccc2c(C)cccc12,"1,5-Dimethlnapthalene",-4.147,1,156.228,0,2,0,0.0,-4.678999999999999
+NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,hydrochlorothiazide,-1.72,1,297.745,3,2,1,118.36,-2.63
+C1=Cc2cccc3cccc1c23,Acenapthylene,-3.682,2,152.19599999999994,0,3,0,0.0,-3.96
+CCCCCOC(=O)CC,Ethyl butyrate,-2.254,1,144.21399999999997,0,0,5,26.3,-1.28
+CCNc1nc(NC(C)C)nc(OC)n1,Atratone,-3.185,1,211.269,2,1,5,71.96000000000001,-2.084
+c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,Benzo(a)pyrene,-6.007000000000001,2,252.316,0,5,0,0.0,-8.699
+CCBr,Bromoethane,-1.529,1,108.966,0,0,0,0.0,-1.09
+CCC#CCC,3-Hexyne,-1.933,1,82.14599999999999,0,0,0,0.0,-1.99
+CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,Digitoxin,-6.114,1,764.9499999999999,5,8,7,182.83,-5.292999999999999
+CCC(=C)C,2-Methyl-1-Butene,-1.994,1,70.13499999999999,0,0,1,0.0,-2.73
+Oc1cccc2cccnc12 ,8-quinolinol,-2.725,1,145.16099999999997,1,2,0,33.120000000000005,-2.42
+C1CCc2ccccc2C1,"1,2,3,4-Tetrahydronapthalene",-3.447,2,132.20599999999996,0,2,0,0.0,-4.37
+Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,phenolphthalein,-4.59,1,318.32800000000003,2,4,2,66.76,-2.9
+Brc1cc(Br)cc(Br)c1,"1,3,5-Tribromobenzene",-5.27,1,314.802,0,1,0,0.0,-5.6
+COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,Ronnel,-5.247000000000001,1,321.549,0,1,4,27.69,-5.72
+Cc1cc(=O)[nH]c(=S)[nH]1,methylthiouracil,-0.547,1,142.18300000000002,2,1,0,48.65,-2.436
+COc1cc(CC=C)ccc1O,Eugenol,-2.675,1,164.204,1,1,3,29.46,-1.56
+O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,5-Allyl-5-isopropylbarbital,-1.706,1,210.233,2,1,3,75.27000000000001,-1.7080000000000002
+c1cc2ccc3cccc4ccc(c1)c2c34,Pyrene,-4.957,2,202.256,0,4,0,0.0,-6.176
+CCOC(C)OCC,"1,1-Diethoxyethane ",-0.899,1,118.176,0,0,4,18.46,-0.43
+CC1(C)CON(Cc2ccccc2Cl)C1=O,Clomazone,-3.077,1,239.702,0,2,2,29.54,-2.338
+CCCCOCCO,2-Butoxyethanol,-0.775,1,118.176,1,0,5,29.46,-0.42
+Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,Quintozene,-5.098,1,295.336,0,1,1,43.14,-5.82
+CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,Androsterone,-3.882,1,290.447,1,4,0,37.3,-4.402
+FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,Flurochloridone,-4.749,1,312.118,0,2,2,20.31,-4.047
+c1ccc2ncccc2c1,Quinoline,-2.6630000000000003,2,129.16199999999998,0,2,0,12.89,-1.3
+COC(=O)c1cc(O)c(O)c(O)c1 ,methyl gallate,-1.913,1,184.147,3,1,1,86.99000000000001,-1.24
+OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,fluconazole,-2.418,1,306.276,1,3,5,81.64999999999999,-1.8
+Clc2ccc1oc(=O)[nH]c1c2,Chlorzoxazone,-2.679,1,169.567,1,2,0,46.0,-2.8310000000000004
+Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,4,4',5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-7.92
+O=C1NC(=O)C(=O)C(=O)N1 ,alloxan,0.436,1,142.07,2,1,0,92.34,-1.25
+ClCCCCl,"1,3-Dichloropropane",-1.618,1,112.987,0,0,2,0.0,-1.62
+Fc1cccc(Br)c1,m-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.67
+Clc1ccc(Br)cc1,p-Chlorobromobenzene,-3.928,1,191.455,0,1,0,0.0,-3.63
+CC(C)C(C)C,"2,3-Dimethylbutane",-2.584,1,86.178,0,0,1,0.0,-3.65
+CCC=C,1-Butene,-1.655,1,56.108,0,0,1,0.0,-1.94
+Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,4,5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.68
+Nc1cc[nH]c(=O)n1 ,cytosine,0.051,1,111.104,2,1,0,71.77000000000001,-1.155
+FC(F)(Cl)C(F)(Cl)Cl,"1,1,2-Trichlorotrifluoroethane",-3.077,1,187.37500000000003,0,0,1,0.0,-3.04
+CCC#N,Propionitrile,-0.2689999999999999,1,55.07999999999999,0,0,0,23.79,0.28
+ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,"O,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-6.51
+COc1ccccc1N(=O)=O,o-Nitroanisole,-2.346,1,153.13699999999997,0,1,2,52.37,-1.96
+CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,Prasterone,-3.564,1,288.43100000000004,1,4,0,37.3,-4.12
+CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,Procymidone,-3.464,1,284.142,0,3,1,37.38,-4.8
+c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,Benzo[ghi]perylene,-6.446000000000001,2,276.338,0,6,0,0.0,-9.018
+CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,Dinoseb,-3.715,1,240.21499999999995,1,1,4,106.51000000000002,-3.38
+c1c(OC)c(OC)C2C(=O)OCC2c1,meconin,-0.825,1,196.202,0,2,2,44.760000000000005,-1.899
+OCC(O)CO,Glycerol,0.688,1,92.094,3,0,2,60.69,1.12
+COc1ccccc1O ,Guaiacol,-1.941,1,124.13899999999995,1,1,1,29.46,-1.96
+CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,chlorpyrifos,-4.972,1,350.591,0,1,6,40.58,-5.67
+Cc1c2ccccc2cc3ccccc13,9-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-5.89
+Cc1cc(=O)n(c2ccccc2)n1C,Antipyrene,-1.733,1,188.23,0,2,1,26.93,0.715
+CCCCOC,Methyl butyl ether ,-1.072,1,88.14999999999999,0,0,3,9.23,-0.99
+Cc2cnc1cncnc1n2,7-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.8540000000000001
+CCNc1nc(Cl)nc(NCC)n1 ,simazine,-2.8110000000000004,1,201.661,2,1,4,62.73,-4.55
+CN(C)C(=O)C,"N,N-Dimethylacetamide",0.123,1,87.12199999999999,0,0,0,20.31,1.11
+CSc1nc(nc(n1)N(C)C)N(C)C,Simetryn,-2.689,1,213.31,0,1,3,45.150000000000006,-2.676
+C=C,Ethylene,-0.815,1,28.053999999999995,0,0,0,0.0,-0.4
+CC(C)(C)CCO,"3,3-Dimethyl-1-butanol",-1.365,1,102.177,1,0,1,20.23,-0.5
+O=C1NC(=O)NC(=O)C1(CC)CC=C,5-Allyl-5-ethylbarbital,-1.368,1,196.206,2,1,3,75.27000000000001,-1.614
+Oc1ccc(Cl)c(Cl)c1Cl,"2,3,4-Trichlorophenol",-3.705,1,197.448,1,1,0,20.23,-2.67
+COc1ccccc1,Anisole,-2.3680000000000003,1,108.13999999999996,0,1,1,9.23,-1.85
+c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,chloropropylate,-5.093,1,339.21800000000013,1,2,4,46.53,-4.53
+CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,aldosterone,-3.0660000000000003,1,360.4500000000001,2,4,3,91.67000000000002,-3.85
+COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,Difenoxuron,-3.928,1,286.331,1,2,4,50.8,-4.16
+CCc1ccc(C)cc1,4-Ethyltoluene,-3.3280000000000003,1,120.19499999999996,0,1,1,0.0,-3.11
+CC(C)SC(C)C,Diisopropylsulfide,-2.162,1,118.245,0,0,2,0.0,-2.24
+O=N(=O)c1cccc(c1)N(=O)=O,"1,3-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-2.29
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,Ethion,-5.471,1,384.4870000000002,0,0,12,36.92,-5.54
+CCC1(C(C)C)C(=O)NC(=O)NC1=O ,probarbital,-1.6030000000000002,1,198.222,2,1,2,75.27000000000001,-2.21
+CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,cortisone acetate,-3.426,1,402.48700000000025,1,4,3,97.74,-4.21
+Cc1ncc(N(=O)=O)n1CCO,Metronidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.22
+Nc1ccc(Cl)cc1,p-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.66
+CCCC(C)(C)CO,"2,2-Dimethylpentanol",-1.719,1,116.20399999999998,1,0,3,20.23,-1.52
+c1ccoc1,Furane,-1.837,2,68.07499999999999,0,1,0,13.14,-0.82
+COCCCNc1nc(NC(C)C)nc(SC)n1,Methoproptryne,-3.259,1,271.39,2,1,8,71.96000000000001,-2.928
+CN(C)C(=O)NC1CC2CC1C3CCCC23,Norea,-2.47,1,222.332,1,3,1,32.34,-3.1710000000000003
+CC(C)(C)c1ccccc1,t-Butylbenzene ,-3.554,1,134.22199999999998,0,1,0,0.0,-3.66
+CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,kebuzone,-2.645,1,322.36400000000003,0,3,5,57.690000000000005,-3.27
+CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,prednisolone acetate,-3.507,1,402.48700000000014,2,4,3,100.90000000000002,-4.37
+CCCOC,Methyl propyl ether ,-0.718,1,74.12299999999999,0,0,2,9.23,-0.39
+CC(C)OC(=O)C,Isopropyl acetate,-1.1909999999999998,1,102.133,0,0,1,26.3,-0.55
+Brc1ccccc1,Bromobenzene,-3.345,1,157.01,0,1,0,0.0,-2.55
+CCOC(=O)c1ccc(O)cc1,Ethyl-p-hydroxybenzoate ,-2.761,1,166.176,1,1,2,46.53,-2.35
+O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Butanoyloxymethylphenytoin,-3.469,1,352.39000000000004,1,3,6,75.71,-5.071000000000001
+CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,testosterone propionate,-4.87,1,344.4950000000001,0,4,2,43.370000000000005,-5.37
+c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,Coronene,-6.885,2,300.36000000000007,0,7,0,0.0,-9.332
+O=c1[nH]cnc2[nH]ncc12 ,allopurinol,-0.84,1,136.114,2,2,0,74.43,-2.266
+ClC=C,Chloroethylene,-1.188,1,62.499,0,0,0,0.0,-1.75
+CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,diphenamid,-3.147,1,239.318,0,2,3,20.31,-2.98
+BrC(Br)(Br)Br,Tetrabromomethane,-4.063,1,331.62699999999995,0,0,0,0.0,-3.14
+CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,RTI 22,-4.408,1,296.374,1,3,2,48.47,-4.871
+O=C1NC(=O)c2ccccc12 ,phthalimide,-1.882,1,147.13299999999998,1,2,0,46.17,-2.61
+OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,Fenarimol,-4.1080000000000005,1,331.202,1,3,3,46.010000000000005,-4.38
+COC(=O)c1ccccc1,Methyl benzoate ,-2.462,1,136.14999999999998,0,1,1,26.3,-1.85
+Cn1ccc(=O)[nH]c1=O,1-methyluracil,-0.375,1,126.115,1,1,0,54.86,-0.807
+CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,oxyphenbutazone,-3.739,1,324.38000000000005,1,3,5,60.85000000000001,-3.73
+Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,"2,2',3,5'-PCB",-6.155,1,291.9920000000001,0,2,1,0.0,-6.47
+CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,Quinethazone,-2.184,1,289.7440000000001,3,2,2,101.29,-3.29
+CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,Diuron,-3.301,1,233.098,1,1,1,32.34,-3.8
+C1CC=CC1,Cyclopentene ,-1.72,2,68.11900000000001,0,1,0,0.0,-2.1
+C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O),alloxantin,0.919,1,286.156,6,2,1,191.0,-1.99
+CCCCCCCCC,Nonane,-3.678,1,128.259,0,0,6,0.0,-5.88
+Oc1ccccc1Cl,2-Chlorophenol,-2.553,1,128.558,1,1,0,20.23,-1.06
+c1cccc2c3c(C)cc4ccccc4c3ccc12,5-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.59
+CCOc1ccccc1,Phenetole,-2.66,1,122.16699999999996,0,1,2,9.23,-2.33
+CCOC(=O)C=Cc1ccccc1,ethyl cinnamate,-3.0980000000000003,1,176.215,0,1,3,26.3,-3.0
+Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,Terbacil,-3.033,1,216.668,1,1,0,54.86,-2.484
+Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,Clonazepam,-3.707,1,315.716,1,3,2,84.6,-3.499
+Cc1ccc(cc1)S(=O)(=O)N,p-Toluenesulfonamide ,-1.815,1,171.22099999999998,1,1,1,60.16,-1.74
+CC(OC(=O)Nc1cccc(Cl)c1)C#C,Chlorbufam,-3.629,1,223.659,1,1,2,38.33,-2.617
+CCCCCC(C)C,2-Methylheptane,-3.3080000000000003,1,114.232,0,0,4,0.0,-5.08
+CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Cyhalothrin,-6.905,1,449.8560000000001,0,3,6,59.32000000000001,-8.176
+CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,Apazone,-2.9,1,300.3620000000001,0,3,2,56.220000000000006,-3.5380000000000003
+CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,Diazepam,-4.05,1,284.74600000000004,0,3,1,32.67,-3.754
+CCC(O)C(C)C,2-Methyl-3-pentanol,-1.308,1,102.177,1,0,2,20.23,-0.7
+CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,fensulfothion,-3.283,1,308.36100000000005,0,1,7,44.760000000000005,-2.3
+CC1(C)C2CCC1(C)C(O)C2,borneol,-2.423,1,154.253,1,2,0,20.23,-2.32
+CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,Testosterone,-3.659,1,288.431,1,4,0,37.3,-4.02
+CCCCCCC,Heptane,-2.97,1,100.205,0,0,4,0.0,-4.53
+Oc1cccc2ccccc12,1-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.22
+C/C1CCCCC1\C,"cis-1,2-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.3
+COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ,Trimazosin,-3.958,1,435.48100000000034,2,3,6,132.5,-3.638
+C1Cc2c3c1cccc3cc4c2ccc5ccccc54,Cholanthrene,-5.942,2,254.332,0,5,0,0.0,-7.85
+CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,Medrogestone,-4.593,1,340.5070000000001,0,4,1,34.14,-5.27
+CCCCCC(=O)C,2-Heptanone,-1.554,1,114.188,0,0,4,17.07,-1.45
+COP(=O)(NC(C)=O)SC ,Acephate,-0.416,1,183.169,1,0,3,55.4,0.54
+CCCCSP(=O)(SCCCC)SCCCC,DEF,-4.074,1,314.5220000000001,0,0,12,17.07,-5.14
+c1cC2C(=O)NC(=O)C2cc1,phthalamide,-0.636,1,149.149,1,2,0,46.17,-2.932
+NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,Trichlomethiazide,-2.98,1,380.662,3,2,2,118.36,-2.68
+CC=C(C)C,2-Methy-2-Butene,-1.994,1,70.13499999999999,0,0,0,0.0,-2.56
+Cc1ccc(C)c(C)c1,"1,2,4-Trimethylbenzene",-3.343,1,120.195,0,1,0,0.0,-3.31
+Oc1cc(Cl)c(Cl)cc1Cl,"2,4,5-Trichlorophenol ",-3.78,1,197.448,1,1,0,20.23,-2.21
+c1ccc2c(c1)cnc3ccccc23 ,phenanthridine,-3.713,2,179.22199999999998,0,3,0,12.89,-2.78
+CCCC(C)(O)CC,3-Methyl-3-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-0.98
+CCCCCCCC,Octane,-3.324,1,114.232,0,0,5,0.0,-5.24
+c1ccc2cc3ccccc3cc2c1,Anthracene,-4.518,2,178.23399999999995,0,3,0,0.0,-6.35
+NNc1ccccc1,Phenylhydrazine,-1.866,1,108.14399999999998,2,1,1,38.05,0.07
+CCC=O,Propionaldehyde,-0.3939999999999999,1,58.08,0,0,1,17.07,0.58
+C1CCCCCCC1,Cyclooctane,-3.355,2,112.216,0,1,0,0.0,-4.15
+O=C1NC(=O)NC(=O)C1(CC=C)CC=C,"5,5-Diallylbarbital",-1.471,1,208.217,2,1,4,75.27000000000001,-2.077
+ClC(Cl)Cl,Trichloromethane,-1.812,1,119.378,0,0,0,0.0,-1.17
+Sc1nccc(=O)[nH]1 ,thiouracil,-0.992,1,128.15599999999998,2,1,0,45.75,-2.273
+Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,Pencycuron,-5.126,1,328.843,1,3,4,32.34,-5.915
+CC1=CCCCC1,1-Methylcyclohexene ,-2.574,1,96.17300000000002,0,1,0,0.0,-3.27
+CCCCC(CC)C=O,2-Ethylhexanal,-2.232,1,128.21499999999995,0,0,5,17.07,-2.13
+COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,Khellin,-3.603,1,260.24499999999995,0,3,2,61.81,-3.0210000000000004
+O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,5-Ethyl-5-(3-methylbutyl)barbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.658
+c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,Benzo(j)fluoranthene,-6.007000000000001,2,252.316,0,5,0,0.0,-8.0
+CCC(CC)C=O,2-Ethylbutanal,-1.523,1,100.161,0,0,3,17.07,-1.52
+CCCOCCC,Dipropyl ether,-1.426,1,102.177,0,0,4,9.23,-1.62
+CCCCCCCCCCCCCCO,1-Tetradecanol,-4.231,1,214.393,1,0,12,20.23,-5.84
+Oc1c(Cl)ccc(Cl)c1Cl,"2,3,6-Trichlorophenol",-3.572,1,197.448,1,1,0,20.23,-2.64
+NC(=O)N,Urea,0.8320000000000001,1,60.056,2,0,0,69.11,0.96
+CCCC#C,1-Pentyne,-1.446,1,68.11899999999999,0,0,1,0.0,-1.64
+Brc1cccc(Br)c1,"1,3-Dibromobenzene",-4.298,1,235.906,0,1,0,0.0,-3.54
+CCCCCCCCCCCCCCCCCCO,1-Octadecanol,-5.649,1,270.50099999999986,1,0,16,20.23,-8.4
+CC(=O)Nc1ccccc1,Acetanilide,-1.857,1,135.16599999999997,1,1,1,29.1,-1.33
+c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,hematein,-1.795,1,300.266,4,4,0,107.22,-2.7
+c1nccc(C(=O)NN)c1,Isonazid,-0.7170000000000001,1,137.14200000000002,2,1,1,68.01,0.009
+OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,hydroxychlordene,-4.156000000000001,1,354.8749999999999,1,3,0,20.23,-5.46
+CC(C)CCOC=O,Isopentyl formate,-1.449,1,116.15999999999998,0,0,4,26.3,-1.52
+CC(=O)c1ccccc1,Acetophenone,-2.0780000000000003,1,120.15099999999995,0,1,1,17.07,-1.28
+c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,biquinoline,-4.9030000000000005,2,256.308,0,4,1,25.78,-5.4
+CCOP(=O)(OCC)OCC,Triethyl phosphate,-0.953,1,182.156,0,0,6,44.760000000000005,0.43
+CC2(C)C1CCC(C)(C1)C2=O,D-fenchone,-2.158,1,152.237,0,2,0,17.07,-1.85
+COc2cnc1cncnc1n2,7-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-0.91
+ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,Chlordene,-5.152,1,338.876,0,3,0,0.0,-5.64
+CC(C)N(=O)=O,2-Nitropropane,-0.743,1,89.094,0,0,1,43.14,-0.62
+c1ccc2c(c1)[nH]c3ccccc32,Carbazole,-3.836,2,167.21099999999998,1,3,0,15.79,-5.27
+OCC(O)C(O)CO,Erythritol,0.675,1,122.12,4,0,3,80.92,0.7
+CCCOC(=O)c1ccc(N)cc1,Risocaine,-2.709,1,179.21899999999997,1,1,3,52.32,-2.452
+CNC(=O)C=C(C)OP(=O)(OC)OC,Azodrin,-0.949,1,223.165,1,0,5,73.86,0.6509999999999999
+O=C1CCC(=O)N1,Succinimide,0.282,1,99.089,1,1,0,46.17,0.3
+CCC(C)C(C)C,"2,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.28
+CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,bupirimate,-3.4930000000000003,1,316.4270000000001,1,1,8,84.42,-4.16
+CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,RTI 16,-3.411,1,270.361,0,3,1,32.260000000000005,-4.634
+O2c1ccccc1N(CC)C(=O)c3ccccc23 ,RTI 9,-3.784,1,239.274,0,3,1,29.54,-3.68
+C1CCOCC1,Tetrahydropyran ,-0.978,2,86.134,0,1,0,9.23,-0.03
+CCCCCC#C,1-Heptyne,-2.155,1,96.173,0,0,3,0.0,-3.01
+c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,osthole,-4.0760000000000005,1,244.29,0,2,3,39.44,-4.314
+c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,3-Methylcholanthrene,-6.311,1,268.3589999999999,0,5,0,0.0,-7.92
+CCOC(=O)c1ccccc1,Ethyl benzoate ,-2.775,1,150.177,0,1,2,26.3,-2.32
+ClCC(C)C,1-Chloro-2-methylpropane,-1.924,1,92.569,0,0,1,0.0,-2.0
+CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,Ethinyl estradiol,-4.317,1,296.41,2,4,0,40.46,-4.3
+CCCCCCCCCCCC(=O)OC,methyl laurate,-4.025,1,214.349,0,0,10,26.3,-4.69
+CCCSCCC,Di-n-propylsulfide,-2.307,1,118.245,0,0,4,0.0,-2.58
+c1ccc2cc3cc4ccccc4cc3cc2c1,Napthacene,-5.568,2,228.294,0,4,0,0.0,-8.6
+CCCCCBr,1-Bromopentane,-2.658,1,151.047,0,0,3,0.0,-3.08
+CCCC/C=C/C,trans-2-Heptene ,-2.784,1,98.18899999999998,0,0,3,0.0,-3.82
+Cc1ncc(N(=O)=O)n1CCO ,Metranidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.26
+CCCCCC1CCCC1,Pentylcyclopentane,-3.869,1,140.26999999999998,0,1,4,0.0,-6.08
+Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,"2,2',3,5,5',6-PCB",-7.261,1,360.88200000000006,0,2,1,0.0,-7.42
+O=C1NC(=O)NC(=O)C1(CC)C(C)C,5-Ethyl-5-isopropylbarbituric acid,-1.6030000000000002,1,198.222,2,1,2,75.27000000000001,-2.148
+CC(Cl)(Cl)Cl,"1,1,1-Trichloroethane",-2.232,1,133.405,0,0,0,0.0,-2.0
+CON(C)C(=O)Nc1ccc(Cl)cc1,Monolinuron,-2.948,1,214.652,1,1,2,41.57,-2.57
+O=C2NC(=O)C1(CCCCC1)C(=O)N2,Cyclohexyl-5-spirobarbituric acid,-1.405,1,196.206,2,2,0,75.27,-3.06
+CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,dimetan,-2.3040000000000003,1,211.261,0,1,1,46.61,-0.85
+Cc1ccc(Br)cc1,4-Bromotoluene,-3.667,1,171.03700000000003,0,1,0,0.0,-3.19
+CCOCC,Diethyl ether ,-0.718,1,74.123,0,0,2,9.23,-0.09
+CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,Rovral,-4.004,1,330.17100000000005,1,2,2,69.72,-4.376
+CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,Benfluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.53
+Cc1cc(C)c(O)c(C)c1,"2,4,6-Trimethylphenol",-2.9410000000000003,1,136.194,1,1,0,20.23,-2.05
+c1ccccc1,Benzene ,-2.418,2,78.11399999999999,0,1,0,0.0,-1.64
+Clc1ccc(I)cc1,p-Chloroiodobenzene,-4.384,1,238.455,0,1,0,0.0,-4.03
+COc1ccc(NC(=O)N(C)C)cc1Cl,Metoxuron,-2.6830000000000003,1,228.679,1,1,2,41.57,-2.564
+CC(C)N(C(=O)CCl)c1ccccc1 ,propachlor,-3.018,1,211.69200000000004,0,1,3,20.31,-2.48
+C=Cc1ccccc1,Styrene,-2.85,1,104.15199999999996,0,1,1,0.0,-2.82
+COCOC,Dimethoxymethane,0.092,1,76.095,0,0,2,18.46,0.48
+Cc1ccccc1C,o-Xylene ,-3.004,1,106.168,0,1,0,0.0,-2.8
+CCC(C)O,Butan-2-ol,-0.616,1,74.12299999999999,1,0,1,20.23,0.47
+Oc1ccc(O)cc1,"1,4-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,-0.17
+CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,estriol,-3.858,1,288.387,3,4,0,60.69,-4.955
+C1c2ccccc2c3cc4ccccc4cc13,Benzo(b)fluorene,-5.189,2,216.283,0,4,0,0.0,-8.04
+O=C1CNC(=O)N1 ,hydantoin,0.603,1,100.077,2,1,0,58.2,-0.4
+c1(O)cc(O)ccc1CCCCCC,4-hexylresorcinol,-3.4930000000000003,1,194.27399999999992,2,1,5,40.46,-2.59
+C=CCS(=O)SCC=C,allicin,-2.045,1,162.27899999999997,0,0,5,17.07,-0.83
+CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,Coumaphos,-5.04,1,362.7710000000001,0,2,6,57.9,-5.382000000000001
+Cc1c(C)c2c3ccccc3ccc2c4ccccc14,"5,6-Dimethylchrysene",-6.265,1,256.348,0,4,0,0.0,-7.01
+CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO,Betamethasone-17-valerate,-5.062,1,476.5850000000002,2,4,6,100.90000000000002,-4.71
+O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 ,uric acid,-0.541,1,168.112,4,2,0,114.36999999999998,-3.93
+Oc1c(Cl)cc(Cl)c(Cl)c1Cl,"2,3,4,6-Tetrachlorophenol",-4.203,1,231.893,1,1,0,20.23,-3.1
+Clc1cccc(Cl)c1,"1,3-Dichlorobenzene",-3.5580000000000003,1,147.004,0,1,0,0.0,-3.04
+Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,DDT,-6.638,1,354.491,0,2,2,0.0,-7.15
+CC(C)COC=O,Isobutyl formate,-1.095,1,102.13299999999998,0,0,3,26.3,-1.01
+c1ccccc1SC,thioanisole,-2.87,1,124.208,0,1,1,0.0,-2.39
+CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,RTI 13,-4.45,1,322.29,1,3,1,58.120000000000005,-4.207
+CCCCCC,Hexane ,-2.615,1,86.178,0,0,3,0.0,-3.84
+COC(=O)c1cccnc1 ,methyl nicotinate,-1.621,1,137.138,0,1,1,39.19,-0.46
+NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,Bendroflumethiazide,-3.741,1,421.4220000000001,3,3,3,118.36,-3.59
+Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,"2,3,3',4,4',5-PCB",-7.425,1,360.88200000000006,0,2,1,0.0,-7.82
+CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,Vinclozolin,-4.377,1,286.11400000000003,0,2,2,46.61,-4.925
+CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,Cyanazine,-2.49,1,240.698,2,1,4,86.52,-3.15
+c1ccc2c(c1)c3ccccc3c4ccccc24,Triphenylene,-5.568,2,228.294,0,4,0,0.0,-6.726
+CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,Dienestrol,-4.775,1,266.34,2,2,3,40.46,-4.95
+CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,Di(2-ethylhexyl)-phthalate,-7.117000000000001,1,390.5640000000003,0,1,14,52.60000000000001,-6.96
+CCc1ccccn1,2-Ethyl pyridine,-2.051,1,107.15599999999998,0,1,1,12.89,0.51
+COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,Naled,-3.548,1,380.784,0,0,5,44.760000000000005,-2.28
+c1ccc(cc1)c2ccccc2,Biphenyl,-4.079,2,154.21199999999996,0,2,1,0.0,-4.345
+Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,"2,2',4,4',6,6'-PCB",-7.178999999999999,1,360.88200000000006,0,2,1,0.0,-8.71
+CN(C)c1nc(nc(n1)N(C)C)N(C)C,Altretamine,-2.492,1,210.285,0,1,3,48.39000000000001,-3.364
+CC(C)CC(C)(C)O,"2,4-Dimethyl-2-pentanol ",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-0.92
+O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,Cycloheptyl-5-spirobarbituric acid,-1.844,1,210.233,2,2,0,75.27,-3.168
+OCC1OC(O)(CO)C(O)C1O,Fructose,0.471,1,180.156,5,1,2,110.38,0.64
+Cc1cc(C)cc(O)c1,"3,5-Dimethylphenol",-2.652,1,122.16699999999996,1,1,0,20.23,-1.4
+ClCC#CCOC(=O)Nc1cccc(Cl)c1,Barban,-4.16,1,258.104,1,1,2,38.33,-4.37
+CC(=O)Nc1ccc(Cl)cc1,p-Chloroacetanilide,-2.642,1,169.611,1,1,1,29.1,-2.843
+Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,4,5,5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-8.94
+CCC(C)(C)C,"2,2-Dimethylbutane",-2.584,1,86.17799999999998,0,0,0,0.0,-3.55
+CNc1ccccc1,N-Methylaniline ,-2.097,1,107.15599999999998,1,1,1,12.03,-1.28
+C=CCC=C,"1,4-Pentadiene ",-1.758,1,68.119,0,0,2,0.0,-2.09
+CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,Hydrocortisone 21-acetate,-3.692,1,404.5030000000002,2,4,3,100.90000000000002,-4.88
+Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,DNOC,-2.818,1,198.134,1,1,2,106.51000000000002,-1.456
+OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,Lorazepam,-3.75,1,321.163,2,3,1,61.690000000000005,-3.604
+Oc1cccc(Cl)c1,3-Chlorophenol,-2.761,1,128.558,1,1,0,20.23,-0.7
+Clc1cccc(Br)c1,m-Chlorobromobenzene,-3.928,1,191.455,0,1,0,0.0,-3.21
+NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,chlorothiazide,-1.7519999999999998,1,295.72900000000004,2,2,1,118.69,-3.05
+O=C1NC(=O)NC(=O)C1(C)CC,5-Methyl-5-ethylbarbituric acid,-0.911,1,170.16799999999998,2,1,1,75.27000000000001,-1.228
+OCCOc1ccccc1,2-Phenoxyethanol,-1.761,1,138.16599999999997,1,1,3,29.46,-0.7
+C(c1ccccc1)c2ccccc2,Diphenylmethane,-4.09,2,168.239,0,2,2,0.0,-4.08
+CCCCCC(O)CC,3-Octanol,-2.033,1,130.23099999999997,1,0,5,20.23,-1.98
+CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,Flumetralin,-6.584,1,421.7340000000001,0,2,6,89.51999999999998,-6.78
+CC(C)Nc1nc(Cl)nc(NC(C)C)n1,Propazine,-3.329,1,229.71500000000003,2,1,4,62.73,-4.43
+CCCC(C)CO,2-Methylpentanol,-1.381,1,102.177,1,0,3,20.23,-1.11
+CCCCC(C)(C)O,2-Methyl-2-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-1.08
+CCc1ccccc1,Ethylbenzene,-2.988,1,106.16799999999996,0,1,1,0.0,-2.77
+O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,5-(3-Methyl-2-butenyl)-5-ethylbarbital,-2.126,1,224.26,2,1,3,75.27000000000001,-2.253
+ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,Heptachlor,-5.26,1,373.3209999999999,0,3,0,0.0,-6.317
+CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,butallylonal,-2.766,1,303.156,2,1,4,75.27000000000001,-2.647
+CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,Fenpropathrin,-6.15,1,349.43000000000006,0,3,5,59.32000000000001,-6.025
+COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,Methoprene,-4.795,1,310.47800000000007,0,0,10,35.53,-5.19
+CCOC(=O)CC,Ethyl propionate,-1.1909999999999998,1,102.133,0,0,2,26.3,-0.66
+CSc1nc(NC(C)C)nc(NC(C)C)n1,Prometryn,-3.693,1,241.364,2,1,5,62.73,-4.1
+CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,Buturon,-3.199,1,236.702,1,1,2,32.34,-3.9
+Cc1cc2ccccc2cc1C,"2,3-Dimethylnaphthalene",-4.1160000000000005,1,156.22799999999998,0,2,0,0.0,-4.72
+Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,"2,4',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.25
+Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,"2,3',4,4',5-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.39
+NC(N)=NC#N ,2-cyanoguanidine,0.361,1,84.082,2,0,0,88.19,-0.31
+ClC(Cl)(Cl)N(=O)=O,Chloropicrin,-1.866,1,164.375,0,0,0,43.14,-2.0
+Clc1cccc(Cl)c1c2ccccc2 ,"2,6-PCB",-4.984,1,223.102,0,2,1,0.0,-5.21
+COc1ccc(C=O)cc1,p-Methoxybenzaldehyde,-2.252,1,136.14999999999998,0,1,2,26.3,-1.49
+CC(=O)Nc1ccc(cc1)N(=O)=O,4-Nitroacetanilide,-2.219,1,180.163,1,1,2,72.24000000000001,-2.692
+CCCCCCC(=O)OCC,Ethyl heptanoate,-2.608,1,158.241,0,0,6,26.3,-2.74
+CC(=O)Nc1ccc(O)cc1,p-Hydroxyacetanilide,-1.495,1,151.165,2,1,1,49.33,-1.03
+c2ccc1[nH]ncc1c2 ,indazole,-2.34,2,118.13899999999998,1,2,0,28.68,-2.16
+CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO ,triamcinolone acetonide,-3.928,1,434.50400000000025,2,5,2,93.06000000000002,-4.31
+Nc2nc1[nH]cnc1c(=O)[nH]2 ,guanine,-0.67,1,151.129,3,2,0,100.45,-3.583
+COC(=O)C,Methyl acetate,-0.416,1,74.07900000000001,0,0,0,26.3,0.46
+CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,Stanolone,-3.882,1,290.44699999999995,1,4,0,37.3,-4.743
+CCCC(O)C=C,1-Hexene-3-ol,-1.199,1,100.161,1,0,3,20.23,-0.59
+OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 ,norbormide,-4.238,1,511.5810000000002,2,7,5,92.18,-3.931
+CCCCOCCCC,Dibutyl ether ,-2.135,1,130.231,0,0,6,9.23,-1.85
+CCCCCCCCCCCCO,1-Dodecanol,-3.523,1,186.339,1,0,10,20.23,-4.8
+CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,RTI 6,-3.335,1,313.36100000000005,2,3,4,81.59000000000002,-3.36
+CCCC(C)(C)O,2-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.49
+Nc1nc(=O)[nH]cc1F,Flucytosine,-0.132,1,129.09399999999997,2,1,0,71.77,-0.972
+CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,stadacaine,-5.127999999999999,1,293.40700000000004,0,1,9,38.77,-3.84
+CCCCCC(C)(C)O,2-Methyl-2-heptanol,-2.017,1,130.231,1,0,4,20.23,-1.72
+Cc1c(C)c(C)c(C)c(C)c1C,Hexamethylbenzene,-4.361000000000001,1,162.27599999999998,0,1,0,0.0,-5.23
+CC(C)c1ccc(C)cc1O,Thymol,-3.129,1,150.22099999999998,1,1,1,20.23,-2.22
+c2cnc1ncncc1n2,Pteridine,-0.906,2,132.12599999999998,0,2,0,51.56,0.02
+CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,Parathion,-3.949,1,291.26500000000004,0,1,7,70.83000000000001,-4.66
+C,Methane,-0.636,0,16.043,0,0,0,0.0,-0.9
+c2ccc1NCCc1c2 ,indoline,-2.195,2,119.167,1,2,0,12.03,-1.04
+O=N(=O)c1cccc2ccccc12,1-Nitronapthalene,-3.414,1,173.171,0,2,1,43.14,-3.54
+CCC(C)C(=O)C,3-Methyl-2-pentanone,-1.266,1,100.161,0,0,2,17.07,-0.67
+Nc1nc(O)nc2nc[nH]c12 ,isoguanine,-1.74,1,151.129,3,2,0,100.71,-3.401
+OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,bromadiolone,-7.877000000000001,1,527.4140000000002,2,5,6,70.67,-4.445
+CN(=O)=O,Nitromethane,-0.042,1,61.040000000000006,0,0,0,43.14,0.26
+CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,Triallate,-4.578,1,304.67,0,0,4,20.31,-4.88
+C=CCCC=C,"1,5-Hexadiene ",-2.112,1,82.14599999999999,0,0,3,0.0,-2.68
+c2ccc1[nH]ccc1c2,Indole,-2.654,2,117.15099999999995,1,2,0,15.79,-1.52
+CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,Androstenedione,-3.393,1,286.415,0,4,0,34.14,-3.69
+CCCCC=C,1-Hexene,-2.364,1,84.16199999999999,0,0,3,0.0,-3.23
+Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,Xipamide,-3.642,1,354.8150000000001,3,2,3,109.48999999999998,-3.79
+CCC1CCCCC1,Ethylcyclohexane,-3.245,1,112.216,0,1,1,0.0,-4.25
+CCCCCCCC(=O)C,2-Nonanone,-2.263,1,142.242,0,0,6,17.07,-2.58
+COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,Mebendazole,-4.118,1,295.298,2,3,3,84.07999999999998,-3.88
+CC(C)OC(=O)Nc1cccc(Cl)c1,Chloropham,-3.544,1,213.664,1,1,2,38.33,-3.38
+CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,RTI 12,-3.446,1,288.73800000000006,0,3,1,49.330000000000005,-4.114
+CNC(=O)Oc1cccc2ccccc12,Carbaryl,-3.087,1,201.225,1,2,1,38.33,-3.224
+C#C,Ethyne,-0.252,1,26.038,0,0,0,0.0,0.29
+Cc1cncc(C)c1,"3,5-Dimethylpyridine",-2.0980000000000003,1,107.15599999999998,0,1,0,12.89,0.38
+C1C=CCC=C1,"1,4-Cyclohexadiene",-1.842,2,80.12999999999998,0,1,0,0.0,-2.06
+CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,Mecarbam,-3.738,1,329.3800000000001,0,0,8,65.07000000000001,-2.518
+CC(O)c1ccccc1,1-Phenylethanol,-1.919,1,122.16699999999996,1,1,1,20.23,-0.92
+CC(Cl)CCl,"1,2-Dichloropropane",-1.794,1,112.987,0,0,1,0.0,-1.6
+CCCC=C(CC)C=O,2-Ethyl-2-hexanal,-2.081,1,126.19899999999998,0,0,4,17.07,-2.46
+CCOP(=S)(OCC)SCCSCC,Disulfoton,-3.975,1,274.413,0,0,9,18.46,-4.23
+CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,methyltestosterone acetate,-4.863,1,344.4950000000001,0,4,1,43.370000000000005,-5.284
+Clc1ccc(cc1)c2c(Cl)cccc2Cl ,"2,4,6-PCB",-5.604,1,257.547,0,2,1,0.0,-6.14
+Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,difluron,-4.692,1,310.687,2,2,2,58.2,-6.02
+Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,Triclosan,-5.645,1,289.545,1,2,2,29.46,-4.46
+c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,diisooctyl phthalate,-7.117000000000001,1,390.5640000000002,0,1,14,52.60000000000001,-6.6370000000000005
+CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,Corticosterone,-3.454,1,346.46700000000016,2,4,2,74.6,-3.24
+Cc1cc(C)cc(C)c1,"1,3,5-Trimethylbenzene ",-3.375,1,120.19499999999998,0,1,0,0.0,-3.4
+CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,dioctyl phthalate,-7.148,1,390.5640000000004,0,1,16,52.60000000000001,-5.115
+CCCCCCCCCCCCCCCO,1-Pentadecanol,-4.586,1,228.42,1,0,13,20.23,-6.35
+Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,"2,2',6,6'-PCB",-5.915,1,291.992,0,2,1,0.0,-7.39
+O=C1NC(=O)NC(=O)C1(C)C,"5,5-Dimethylbarbituric acid",-0.556,1,156.141,2,1,0,75.27000000000001,-1.742
+CC(C)I,2-Iodopropane,-2.486,1,169.993,0,0,0,0.0,-2.09
+O=N(=O)c1ccccc1N(=O)=O,"1,2-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.1
+CC(C)C(=O)C,3-Methyl-2-butanone,-0.912,1,86.13399999999999,0,0,1,17.07,-0.12
+CCCCCCCCCCCCCCCC,Hexadecane,-6.159,1,226.44799999999992,0,0,13,0.0,-8.4
+CC12CCC(CC1)C(C)(C)O2,"1,8-Cineole",-2.579,1,154.253,0,3,0,9.23,-1.74
+Cc2cccc3sc1nncn1c23 ,Tricyclazole,-2.8680000000000003,1,189.243,0,3,0,30.19,-2.07
+CCCCCCC(=O)C,2-Octanone,-1.909,1,128.21499999999995,0,0,5,17.07,-2.05
+CCCCCCCCC(=O)OC,Methyl nonanoate,-2.962,1,172.268,0,0,7,26.3,-3.38
+Fc1ccc(F)cc1,"1,4-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-1.97
+O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,Thalidomide,-1.944,1,258.233,1,3,1,83.55000000000001,-2.676
+CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,Trifluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.68
+CCO,Ethanol,0.02,1,46.069,1,0,0,20.23,1.1
+O=C2NC(=O)C1(CCCC1)C(=O)N2,Cyclopentyl-5-spirobarbituric acid,-0.966,1,182.179,2,2,0,75.27,-2.349
+c1c(NC(=O)OC(C)C(=O)NCC)cccc1,Carbetamide,-2.29,1,236.271,2,1,4,67.42999999999999,-1.83
+CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,phenothrin,-6.763,1,350.4580000000001,0,3,6,35.53,-5.24
+CN(C)C(=O)NC1CCCCCCC1,Cycluron,-2.629,1,198.30999999999992,1,1,1,32.34,-2.218
+ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl,Mirex,-6.155,1,545.5460000000002,0,6,0,0.0,-6.8
+CCCCCCCCBr,1-Bromooctane,-3.721,1,193.128,0,0,6,0.0,-5.06
+CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,Benomyl,-2.902,1,290.323,2,2,4,85.25,-4.883
+CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,aminopyrine,-2.129,1,231.299,0,2,2,30.17,-0.364
+CCC(O)CC,3-Pentanol,-0.97,1,88.15,1,0,2,20.23,-0.24
+Cc1ccc(cc1)N(=O)=O,p-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.49
+CC(C)CCCO,4-Methylpentanol,-1.381,1,102.177,1,0,3,20.23,-1.14
+CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C,Norethisterone,-2.669,1,314.42500000000007,2,4,0,57.53,-4.57
+CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,bromopropylate,-5.832999999999999,1,428.12000000000006,1,2,4,46.53,-4.93
+Nc2cnn(c1ccccc1)c(=O)c2Cl,Pyrazon,-2.603,1,221.647,1,2,1,60.91,-2.878
+CCC(C)(C)O,2-Methylbutan-2-ol,-0.954,1,88.14999999999998,1,0,1,20.23,0.15
+Cc1ccc(O)cc1,p-Cresol,-2.313,1,108.14,1,1,0,20.23,-0.73
+CCOC=O,Ethyl formate,-0.402,1,74.07900000000001,0,0,2,26.3,0.15
+CN(C)c1ccccc1,"N,N-Dimethylaniline",-2.542,1,121.18299999999996,0,1,1,3.24,-1.92
+C1CCC2CCCCC2C1,Decalin,-3.715,2,138.254,0,2,0,0.0,-5.19
+CCCCS,Butanethiol ,-1.676,1,90.191,1,0,2,0.0,-2.18
+c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,Benzo(e)pyrene,-6.007000000000001,2,252.316,0,5,0,0.0,-7.8
+ClC(=C(Cl)Cl)Cl,Tetrachloroethylene,-3.063,1,165.834,0,0,0,0.0,-2.54
+CCC(=O)CC,3-Pentanone,-0.912,1,86.134,0,0,2,17.07,-0.28
+C=CC#N,Acrylonitrile,-0.354,1,53.06399999999999,0,0,0,23.79,0.15
+CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,Flumethasone,-3.539,1,410.4570000000002,3,4,2,94.83,-5.613
+CCCCC(=O)C,2-Hexanone,-1.2,1,100.161,0,0,3,17.07,-0.8
+CCNc1nc(NC(C)(C)C)nc(OC)n1,Terbumeton,-3.505,1,225.296,2,1,4,71.96000000000001,-3.239
+CCCCC(C)CC,3-Methylheptane,-3.3080000000000003,1,114.232,0,0,4,0.0,-5.16
+BrCCBr,"1,2-Dibromoethane",-2.102,1,187.862,0,0,1,0.0,-1.68
+CNC(=O)Oc1ccccc1C(C)C,Isoprocarb,-2.734,1,193.246,1,1,2,38.33,-2.863
+O=C1NCCN1c2ncc(s2)N(=O)=O,Niridazole,-1.948,1,214.206,1,2,2,88.37,-3.22
+C1c2ccccc2c3ccc4ccccc4c13,Benzo(a)fluorene,-5.189,2,216.283,0,4,0,0.0,-6.68
+COc1ccccc1Cl,2-Chloroanisole,-2.912,1,142.58499999999998,0,1,1,9.23,-2.46
+COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,Bromophos,-5.604,1,366.0,0,1,4,27.69,-6.09
+ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,Quinonamid,-3.988,1,332.57000000000005,1,2,3,63.24,-5.03
+ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,"P,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2
+COC(=O)C=C,Methyl acrylate,-0.878,1,86.09,0,0,1,26.3,-0.22
+CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,Chloroxuron,-4.477,1,290.75,1,2,3,41.57000000000001,-4.89
+N(=Nc1ccccc1)c2ccccc2,Azobenzene,-4.034,2,182.226,0,2,2,24.72,-4.45
+CC(C)c1ccc(C)cc1,4-Isopropyltoluene,-3.617,1,134.22199999999998,0,1,1,0.0,-3.77
+Oc1c(Cl)cccc1Cl,"2,6-Dichlorophenol",-3.012,1,163.003,1,1,0,20.23,-1.79
+OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,Sucrose,0.31,1,342.297,8,2,5,189.53,0.79
+OC1C(O)C(O)C(O)C(O)C1O,d-inositol,-0.887,1,180.156,6,1,0,121.38,0.35
+Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,Dyphylline,-0.847,1,254.24599999999995,2,2,3,102.28,-0.17
+OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,Chloramphenicol,-2.613,1,323.13200000000006,3,1,6,112.70000000000002,-2.111
+CCC(O)(CC)CC,3-Ethyl-3-pentanol,-1.663,1,116.204,1,0,3,20.23,-0.85
+CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,Epitostanol,-4.545,1,306.51500000000004,1,5,0,20.23,-5.41
+Brc1ccccc1Br,"1,2-Dibromobenzene",-4.172,1,235.906,0,1,0,0.0,-3.5
+Oc1c(Cl)cc(Cl)cc1Cl,"2,4,6-Trichlorophenol",-3.648,1,197.448,1,1,0,20.23,-2.34
+CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,oryzalin,-3.784,1,346.3650000000001,1,1,8,149.67999999999998,-5.16
+C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,RTI 20,-3.663,1,255.292,0,3,2,20.31,-4.799
+CC(C)C(=O)C(C)C,"2,4-Dimethyl-3-pentanone",-1.7519999999999998,1,114.18799999999996,0,0,2,17.07,-1.3
+O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,5-(3-Methyl-2-butenyl)-5-isoPrbarbital,-2.465,1,238.287,2,1,3,75.27000000000001,-2.593
+c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),gentisin,-1.2919999999999998,1,262.261,2,3,1,75.99000000000001,-2.943
+Cn1cnc2n(C)c(=O)n(C)c(=O)c12,Caffeine,-1.4980000000000002,1,194.194,0,2,0,61.82,-0.8759999999999999
+CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45,Spironolactone,-3.842,1,416.58300000000025,0,5,1,60.44,-4.173
+Cc1ccc(O)cc1C,"3,4-Dimethylphenol",-2.6210000000000004,1,122.167,1,1,0,20.23,-1.38
+O(c1ccccc1)c2ccccc2,Diphenyl ether ,-4.254,2,170.211,0,2,2,9.23,-3.96
+Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,"2,2',4,4',5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-8.56
+NC(=O)c1cccnc1 ,nicotinamide,-0.964,1,122.12699999999997,1,1,1,55.98,0.61
+Sc1ccccc1,Thiophenol ,-2.758,1,110.18099999999995,1,1,0,0.0,-2.12
+CNC(=O)Oc1cc(C)cc(C)c1,XMC,-2.688,1,179.219,1,1,1,38.33,-2.5810000000000004
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,Chlordane,-6.039,1,409.7819999999999,0,3,0,0.0,-6.86
+CSSC,Dimethyldisulfide,-1.524,1,94.204,0,0,1,0.0,-1.44
+NC(=O)c1ccccc1,Benzamide,-1.501,1,121.13899999999995,1,1,1,43.09,-0.96
+Clc1ccccc1Br,o-Chlorobromobenzene,-3.84,1,191.455,0,1,0,0.0,-3.19
+COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,Monotropitoside,-1.493,1,446.405,6,3,6,184.6,-0.742
+CCCCC(O)CC,3-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.47
+CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,RTI 15,-3.891,1,268.32,1,3,1,58.120000000000005,-4.553999999999999
+Oc1cc(Cl)cc(Cl)c1,"3,5-Dichlorophenol",-3.428,1,163.003,1,1,0,20.23,-1.34
+Cc1cccc2c1ccc3ccccc32,1-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.85
+CCCCC(CC)CO,2-Ethyl-1-hexanol,-2.089,1,130.231,1,0,5,20.23,-2.11
+CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,Diallate,-3.827,1,270.225,0,0,4,20.31,-4.2860000000000005
+Cc1ccccc1,Toluene ,-2.713,1,92.141,0,1,0,0.0,-2.21
+Clc1cccc(n1)C(Cl)(Cl)Cl,Nitrapyrin,-3.833,1,230.909,0,1,0,12.89,-3.76
+C1CCC=CCC1,Cycloheptene,-2.599,2,96.173,0,1,0,0.0,-3.18
+CN(C)C(=S)SSC(=S)N(C)C ,Thiram,-2.444,1,240.444,0,0,0,6.48,-3.9
+COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,Griseofulvin,-3.3280000000000003,1,352.7700000000001,0,3,3,71.06,-3.2460000000000004
+CCCCCCCCCCO,1-Decanol,-2.814,1,158.285,1,0,8,20.23,-3.63
+CCC(C)(C)CC,"3,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.23
+CNC(=O)C(C)SCCSP(=O)(OC)(OC),vamidothion,-1.446,1,287.343,1,0,8,64.63000000000001,1.144
+Oc1cc(Cl)c(Cl)c(Cl)c1Cl,"2,3,4,5-Tetrachlorophenol",-4.335,1,231.893,1,1,0,20.23,-3.15
+CCCC=O,Butyraldehyde,-0.7490000000000001,1,72.107,0,0,2,17.07,-0.01
+CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O ,dexamethasone acetate,-3.933,1,434.5040000000003,2,4,3,100.9,-4.9
+CCCC,Butane,-1.907,1,58.124,0,0,1,0.0,-2.57
+COc1ccccc1O,o-Methoxyphenol,-1.941,1,124.13899999999995,1,1,1,29.46,-1.96
+CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14,Fluoromethalone,-3.507,1,376.4680000000001,2,4,1,74.6,-4.099
+ClC(Cl)C(Cl)(Cl)Cl,Pentachloroethane,-3.382,1,202.295,0,0,0,0.0,-2.6
+CCOC(=O)c1ccccc1C(=O)OCC,Diethyl phthalate ,-3.016,1,222.23999999999995,0,1,4,52.60000000000001,-2.35
+CC(C)CO,2-Methylpropan-1-ol,-0.672,1,74.12299999999999,1,0,1,20.23,0.1
+CC(C)Cc1ccccc1,Isobutylbenzene,-3.57,1,134.22199999999998,0,1,2,0.0,-4.12
+ICI,Diiodomethane,-2.958,1,267.835,0,0,0,0.0,-2.34
+CCCC(O)CCC,4-Heptanol,-1.6780000000000002,1,116.204,1,0,4,20.23,-1.4
+CCCCCOC(=O)C,Pentyl acetate,-1.833,1,130.18699999999998,0,0,4,26.3,-1.89
+Oc1c(Cl)c(Cl)cc(Cl)c1Cl,"2,3,5,6-Tetrachlorophenol",-4.203,1,231.893,1,1,0,20.23,-3.37
+CCCc1ccccc1,Propylbenzene ,-3.281,1,120.19499999999996,0,1,2,0.0,-3.37
+FC(F)(Cl)C(F)(F)Cl,"1,2-Dichlorotetrafluoroethane",-2.697,1,170.92000000000002,0,0,1,0.0,-2.74
+CC=CC=O,2-butenal,-0.604,1,70.09100000000001,0,0,1,17.07,0.32
+CN(C)C(=O)N(C)C ,tetramethylurea,-0.495,1,116.164,0,0,0,23.550000000000004,0.94
+Cc1cc(C)c(C)cc1C,"1,2,4,5-Tetramethylbenzene",-3.664,1,134.22199999999998,0,1,0,0.0,-4.59
+CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,norethindrone acetate,-4.2410000000000005,1,340.4630000000001,0,4,1,43.370000000000005,-4.8
+CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,Ditalimfos,-3.992,1,299.28800000000007,0,2,5,55.84,-3.35
+c1ccccc1NC(=O)c2c(O)cccc2,salicylanilide,-3.782,1,213.236,2,2,2,49.33,-3.59
+CCN(CC)C(=S)SCC(Cl)=C,Sulfallate,-3.254,1,223.794,0,0,4,3.24,-3.39
+ClCC,Chloroethane,-1.165,1,64.515,0,0,0,0.0,-1.06
+CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,Mefluidide,-3.165,1,310.297,2,1,3,75.27000000000001,-3.24
+O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,Piperine,-3.659,1,285.343,0,3,3,38.77,-3.46
+CC/C=C\C,cis-2-Pentene,-2.076,1,70.135,0,0,1,0.0,-2.54
+CNC(=O)ON=C(CSC)C(C)(C)C ,thiofanox,-2.7,1,218.322,1,0,3,50.69,-1.62
+O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,Cyclooctyl-5-spirobarbituric acid,-2.2840000000000003,1,224.26,2,2,0,75.27,-2.982
+c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,butacarb,-4.642,1,263.381,1,1,1,38.33,-4.24
+Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,Eriodictyol,-3.152,1,288.255,4,3,1,107.22,-3.62
+O=C(c1ccccc1)c2ccccc2,Benzophenone,-3.612,1,182.222,0,2,2,17.07,-3.12
+CCCCCCCCCCCCCCCCCCCC,Eicosane,-7.576,1,282.5559999999999,0,0,17,0.0,-8.172
+N(Nc1ccccc1)c2ccccc2 ,hydrazobenzene,-3.492,2,184.242,2,2,3,24.06,-2.92
+CCC(CC)CO,2-Ethyl-1-butanol,-1.381,1,102.177,1,0,3,20.23,-1.17
+Oc1ccncc1,4-hydroxypyridine,-1.655,1,95.10099999999998,1,1,0,33.120000000000005,1.02
+Cl\C=C/Cl,"cis 1,2-Dichloroethylene",-1.561,1,96.94400000000002,0,0,0,0.0,-1.3
+CC1CCCC1,Methylcyclopentane,-2.452,1,84.162,0,1,0,0.0,-3.3
+CC(C)CC(C)O,4-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.8
+O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,RTI 11,-3.125,1,254.289,1,3,0,55.56,-3.928
+CC(C)(C)CO,"2,2-Dimethylpropanol",-1.011,1,88.14999999999999,1,0,0,20.23,-0.4
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,Triadimefon,-4.132,1,293.754,0,2,4,57.010000000000005,-3.61
+Cc1cc(no1)C(=O)NNCc2ccccc2,Isocarboxazid,-2.251,1,231.255,2,2,4,67.16,-2.461
+CC=C,Propylene,-1.235,1,42.081,0,0,0,0.0,-1.08
+Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,Dichlorophen,-4.924,1,269.127,2,2,2,40.46,-3.953
+CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,Desmedipham,-4.182,1,300.314,2,2,4,76.66,-4.632
+O=C1c2ccccc2C(=O)c3ccccc13,Anthraquinone,-3.34,1,208.216,0,3,0,34.14,-5.19
+CCCCCCC(C)O,2-Octanol,-2.033,1,130.231,1,0,5,20.23,-2.09
+CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,Oxycarboxin,-2.169,1,267.306,1,2,2,72.47,-2.281
+CCCCc1ccccc1,Butylbenzene,-3.585,1,134.22199999999998,0,1,3,0.0,-4.06
+O=C1NC(=O)C(=O)N1 ,parabanic acid,1.091,1,114.06,2,1,0,75.27,-0.4
+COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,Abate,-6.678,1,466.47900000000016,0,2,10,55.38000000000001,-6.237
+NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,Chlorthalidone,-2.564,1,338.7720000000001,3,3,2,109.49,-3.451
+CC(C)COC(=O)C,Isobutyl acetate,-1.463,1,116.15999999999998,0,0,2,26.3,-1.21
+CC(C)C(C)(C)C,"2,2,3-Trimethylbutane",-2.922,1,100.20499999999998,0,0,0,0.0,-4.36
+Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,"2,3,3',4,4'6-PCB",-7.746,1,395.3270000000001,0,2,1,0.0,-7.66
+N#Cc1ccccc1C#N,Phthalonitrile,-1.717,1,128.13399999999996,0,1,0,47.58,-2.38
+Cc1cccc(c1)N(=O)=O,m-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.44
+FC(F)(F)C(Cl)Br ,halothane,-2.608,1,197.381,0,0,0,0.0,-1.71
+CNC(=O)ON=C(SC)C(=O)N(C)C,Oxamyl,-0.908,1,219.266,1,0,1,70.99999999999999,0.106
+CCSCCSP(=S)(OC)OC,Thiometon,-3.323,1,246.359,0,0,7,18.46,-3.091
+CCC(C)C,2-Methylbutane,-2.245,1,72.151,0,0,1,0.0,-3.18
+COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,Stirofos,-4.32,1,365.96400000000006,0,1,5,44.760000000000005,-4.522