| 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 | |
| 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 | |
| Valeraldehyde,-1.103,1,86.13399999999999,0,0,3,17.07,-0.85,CCCCC=O | |
| 4-Pentene-1-ol,-0.7909999999999999,1,86.134,1,0,3,20.23,-0.15,OCCCC=C | |
| brompyrazone,-3.005,1,266.098,1,2,1,60.910000000000004,-3.127,c1ccccc1n2ncc(N)c(Br)c2(=O) | |
| p-Aminophenol,-1.2309999999999999,1,109.12799999999999,2,1,0,46.25,-0.8,Nc1ccc(O)cc1 | |
| nitrofurantoin,-1.2429999999999999,1,238.15899999999996,1,2,3,118.04999999999998,-3.38,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 | |
| Isopentyl acetate,-1.817,1,130.18699999999998,0,0,3,26.3,-1.92,CC(C)CCOC(=O)C | |
| Formothion,-2.0869999999999997,1,257.27299999999997,0,0,6,55.84,-1.995,COP(=S)(OC)SCC(=O)N(C)C=O | |
| "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 | |
| chlorquinox,-4.438,1,267.93,0,2,0,25.78,-5.43,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) | |
| dimethirimol,-3.57,1,209.29299999999998,1,1,4,49.25000000000001,-2.24,CCCCc1c(C)nc(nc1O)N(C)C | |
| Malonic acid diethylester,-1.413,1,160.16899999999998,0,0,4,52.60000000000001,-0.82,CCOC(=O)CC(=O)OCC | |
| p-t-Butylphenol,-3.1919999999999997,1,150.22099999999998,1,1,0,20.23,-2.41,CC(C)(C)c1ccc(O)cc1 | |
| m-Xylene ,-3.035,1,106.16799999999999,0,1,0,0.0,-2.82,Cc1cccc(C)c1 | |
| Propyl acetate,-1.125,1,102.13299999999998,0,0,2,26.3,-0.72,CCCOC(=O)C | |
| Metribuzin,-2.324,1,214.29399999999998,1,1,1,73.8,-2.253,CSc1nnc(c(=O)n1N)C(C)(C)C | |
| "2,4'-PCB",-5.142,1,223.102,0,2,1,0.0,-5.28,Clc1ccc(cc1)c2ccccc2Cl | |
| 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 | |
| Formetanate,-1.8459999999999999,1,221.26,1,1,3,53.93,-2.34,CNC(=O)Oc1cccc(N=CN(C)C)c1 | |
| nevirapine,-3.397,1,266.30400000000003,1,4,1,58.120000000000005,-3.19,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 | |
| N-Ethylaniline,-2.3890000000000002,1,121.18299999999995,1,1,2,12.03,-1.7,CCNc1ccccc1 | |
| "7,12-Dimethylbenz(a)anthracene",-6.297000000000001,1,256.348,0,4,0,0.0,-7.02,Cc1c2ccccc2c(C)c3ccc4ccccc4c13 | |
| 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 | |
| 4-Chloroanisole,-3.057,1,142.585,0,1,1,9.23,-2.78,COc1ccc(Cl)cc1 | |
| "3,4-Dichloronitrobenzene",-3.448,1,192.001,0,1,1,43.14,-3.2,O=N(=O)c1cc(Cl)c(Cl)cc1 | |
| Dibenzofurane,-4.2010000000000005,2,168.195,0,3,0,13.14,-4.6,o1c2ccccc2c3ccccc13 | |
| 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 | |
| alachlor,-3.319,1,269.77199999999993,0,1,6,29.54,-3.26,CCc1cccc(CC)c1N(COC)C(=O)CCl | |
| Neburon,-4.157,1,275.179,1,1,4,32.34,-4.77,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | |
| p-Nitrophenol,-2.318,1,139.10999999999999,1,1,1,63.37,-0.74,Oc1ccc(cc1)N(=O)=O | |
| 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 | |
| chlordimeform,-3.1639999999999997,1,196.68099999999998,0,1,2,15.6,-2.86,CN(C)C=Nc1ccc(Cl)cc1C | |
| allantoin,0.652,1,158.117,4,1,1,113.32,-1.6,NC(=O)NC1NC(=O)NC1=O | |
| 1-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-3.93,Clc1cccc2ccccc12 | |
| "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 | |
| Benzotriazole,-2.21,2,119.127,1,2,0,41.57,-0.78,c2ccc1[nH]nnc1c2 | |
| 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 | |
| Propane,-1.5530000000000002,1,44.096999999999994,0,0,0,0.0,-1.94,CCC | |
| Acenapthene,-3.792,2,154.21199999999996,0,3,0,0.0,-4.63,C1Cc2cccc3cccc1c23 | |
| 1-Butyne,-1.092,1,54.09199999999999,0,0,0,0.0,-1.24,CCC#C | |
| "1,4-Dichlorobenzene",-3.5580000000000003,1,147.00400000000002,0,1,0,0.0,-3.27,Clc1ccc(Cl)cc1 | |
| 3-methylindole,-2.9810000000000003,1,131.17799999999997,1,2,0,15.79,-2.42,Cc1c[nH]c2ccccc12 | |
| Acetonitrile,0.152,1,41.053,0,0,0,23.79,0.26,CC#N | |
| 1-Butanol,-0.688,1,74.12299999999999,1,0,2,20.23,0.0,CCCCO | |
| "2,3-Dimethyl-1,3-Butadiene",-2.052,1,82.146,0,0,1,0.0,-2.4,CC(=C)C(=C)C | |
| m-Chloronitrobenzene ,-2.9010000000000002,1,157.55599999999998,0,1,1,43.14,-2.77,Clc1cccc(c1)N(=O)=O | |
| 3-Methyl-2-pentanol,-1.308,1,102.17699999999999,1,0,3,20.23,-0.71,CCC(C)CCO | |
| "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 | |
| 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 | |
| "2,4-Dichlorophenol ",-3.22,1,163.003,1,1,0,20.23,-1.55,Oc1ccc(Cl)cc1Cl | |
| piroxicam,-3.4730000000000003,1,331.353,2,3,2,99.60000000000001,-4.16,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 | |
| Estrone,-3.872,1,270.372,1,4,0,37.3,-3.955,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O | |
| "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 | |
| 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 | |
| "1,1-Diethoxyethane ",-0.899,1,118.176,0,0,4,18.46,-0.43,CCOC(C)OCC | |
| 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 | |
| Dinoseb,-3.715,1,240.21499999999995,1,1,4,106.51000000000002,-3.38,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O | |
| 9-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-5.89,Cc1c2ccccc2cc3ccccc13 | |
| Methyl butyl ether ,-1.072,1,88.14999999999999,0,0,3,9.23,-0.99,CCCCOC | |
| 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 | |
| probarbital,-1.6030000000000002,1,198.22199999999998,2,1,2,75.27000000000001,-2.21,CCC1(C(C)C)C(=O)NC(=O)NC1=O | |
| Ethyl-p-hydroxybenzoate ,-2.761,1,166.176,1,1,2,46.53,-2.35,CCOC(=O)c1ccc(O)cc1 | |
| Coronene,-6.885,2,300.36000000000007,0,7,0,0.0,-9.332,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67 | |
| RTI 22,-4.408,1,296.374,1,3,2,48.47,-4.871,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 | |
| Diuron,-3.301,1,233.09799999999998,1,1,1,32.34,-3.8,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | |
| 2-Methylheptane,-3.3080000000000003,1,114.23199999999999,0,0,4,0.0,-5.08,CCCCCC(C)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 | |
| phthalamide,-0.636,1,149.149,1,2,0,46.17,-2.932,c1cC2C(=O)NC(=O)C2cc1 | |
| Propionaldehyde,-0.39399999999999996,1,58.08,0,0,1,17.07,0.58,CCC=O | |
| Pencycuron,-5.126,1,328.84299999999996,1,3,4,32.34,-5.915,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1 | |
| 2-Ethylhexanal,-2.2319999999999998,1,128.21499999999997,0,0,5,17.07,-2.13,CCCCC(CC)C=O | |
| 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 | |
| Acetanilide,-1.857,1,135.16599999999997,1,1,1,29.1,-1.33,CC(=O)Nc1ccccc1 | |
| Isonazid,-0.7170000000000001,1,137.14200000000002,2,1,1,68.01,0.009000000000000001,c1nccc(C(=O)NN)c1 | |
| 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 | |
| Azodrin,-0.9490000000000001,1,223.16499999999996,1,0,5,73.86,0.6509999999999999,CNC(=O)C=C(C)OP(=O)(OC)OC | |
| RTI 9,-3.784,1,239.274,0,3,1,29.54,-3.68,O2c1ccccc1N(CC)C(=O)c3ccccc23 | |
| osthole,-4.0760000000000005,1,244.28999999999994,0,2,3,39.44,-4.314,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O | |
| Di-n-propylsulfide,-2.307,1,118.24499999999999,0,0,4,0.0,-2.58,CCCSCCC | |
| Monolinuron,-2.948,1,214.652,1,1,2,41.57,-2.57,CON(C)C(=O)Nc1ccc(Cl)cc1 | |
| Diethyl ether ,-0.718,1,74.123,0,0,2,9.23,-0.09,CCOCC | |
| estriol,-3.858,1,288.387,3,4,0,60.69,-4.955,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O | |
| Cyanazine,-2.49,1,240.698,2,1,4,86.52,-3.15,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 | |
| "2,4-Dimethyl-2-pentanol ",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-0.92,CC(C)CC(C)(C)O | |
| m-Chlorobromobenzene,-3.928,1,191.45499999999998,0,1,0,0.0,-3.21,Clc1cccc(Br)c1 | |
| 3-Octanol,-2.033,1,130.23099999999997,1,0,5,20.23,-1.98,CCCCCC(O)CC | |
| 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 | |
| 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 | |
| Methyl acetate,-0.41600000000000004,1,74.07900000000001,0,0,0,26.3,0.46,COC(=O)C | |
| Thymol,-3.1289999999999996,1,150.22099999999998,1,1,1,20.23,-2.22,CC(C)c1ccc(C)cc1O | |
| Methane,-0.636,0,16.043,0,0,0,0.0,-0.9,C | |
| isoguanine,-1.74,1,151.129,3,2,0,100.71000000000001,-3.4010000000000002,Nc1nc(O)nc2nc[nH]c12 | |
| difluron,-4.692,1,310.687,2,2,2,58.2,-6.02,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2 | |
| "1,8-Cineole",-2.5789999999999997,1,154.253,0,3,0,9.23,-1.74,CC12CCC(CC1)C(C)(C)O2 | |
| Ethanol,0.02,1,46.069,1,0,0,20.23,1.1,CCO | |
| 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 | |
| Benomyl,-2.9019999999999997,1,290.323,2,2,4,85.25,-4.883,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12 | |
| "N,N-Dimethylaniline",-2.542,1,121.18299999999995,0,1,1,3.24,-1.92,CN(C)c1ccccc1 | |
| 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 | |
| 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 | |
| "3,4-Dimethylphenol",-2.6210000000000004,1,122.16699999999999,1,1,0,20.23,-1.38,Cc1ccc(O)cc1C | |
| Nitrapyrin,-3.833,1,230.909,0,1,0,12.89,-3.76,Clc1cccc(n1)C(Cl)(Cl)Cl | |
| norethindrone acetate,-4.2410000000000005,1,340.4630000000001,0,4,1,43.370000000000005,-4.8,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C | |
| thiofanox,-2.7,1,218.32199999999997,1,0,3,50.69,-1.62,CNC(=O)ON=C(CSC)C(C)(C)C | |
| 2-Octanol,-2.033,1,130.231,1,0,5,20.23,-2.09,CCCCCCC(C)O | |