| 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 | |
| Benzonitrile,-2.03,1,103.12399999999997,0,1,0,23.79,-1.0,N#Cc1ccccc1 | |
| Butethal,-1.974,1,212.249,2,1,4,75.27000000000001,-1.661,CCCCC1(CC)C(=O)NC(=O)NC1=O | |
| cyclobarbital,-2.421,1,236.27099999999993,2,2,2,75.27000000000001,-2.17,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 | |
| "1,4-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.14,Cc1ccc(C)c2ccccc12 | |
| "Atovaquone(0,430mg/ml) - neutral",-6.269,1,366.84400000000016,1,4,2,54.37,-5.931,OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O | |
| Camphor,-2.158,1,152.237,0,2,0,17.07,-1.96,CC1(C)C2CCC1(C)C(=O)C2 | |
| Menthone,-2.516,1,154.253,0,1,1,17.07,-2.35,CC(C)C1CCC(C)CC1=O | |
| Isopropylbenzene ,-3.265,1,120.19499999999995,0,1,1,0.0,-3.27,CC(C)c1ccccc1 | |
| Ioxynil,-4.615,1,370.91499999999996,1,1,0,44.019999999999996,-3.61,Oc1c(I)cc(C#N)cc1I | |
| theobromine,-1.05,1,180.16699999999997,1,2,0,72.68,-2.523,Cn1cnc2n(C)c(=O)[nH]c(=O)c12 | |
| Glyceryl triacetate,-1.285,1,218.20499999999998,0,0,5,78.9,-0.6,CC(=O)OCC(COC(=O)C)OC(=O)C | |
| "3,4-Dimethylpyridine",-2.0669999999999997,1,107.15599999999999,0,1,0,12.89,0.36,Cc1ccncc1C | |
| Iodomethane,-1.646,1,141.939,0,0,0,0.0,-1.0,CI | |
| Trichloronate,-5.225,1,333.60400000000004,0,1,5,18.46,-5.752000000000001,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl | |
| Pentamethylbenzene,-3.9930000000000003,1,148.249,0,1,0,0.0,-4.0,Cc1cc(C)c(C)c(C)c1C | |
| 6-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.139,COc2cnc1ncncc1n2 | |
| 4-Methylbiphenyl,-4.4239999999999995,1,168.239,0,2,1,0.0,-4.62,Cc1ccc(cc1)c2ccccc2 | |
| 2-Decanone,-2.617,1,156.269,0,0,7,17.07,-3.3,CCCCCCCCC(=O)C | |
| "1,2-Benzenediol",-1.635,1,110.11199999999998,2,1,0,40.46,0.62,Oc1ccccc1O | |
| Dialifor,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O | |
| Monuron,-2.6710000000000003,1,198.653,1,1,1,32.34,-2.89,CN(C)C(=O)Nc1ccc(Cl)cc1 | |
| "1,1,2,2-Tetrachloroethane",-2.549,1,167.85,0,0,1,0.0,-1.74,ClC(Cl)C(Cl)Cl | |
| Dimecron,-2.426,1,299.6909999999999,0,0,8,65.07000000000001,0.523,CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl | |
| hexacosane,-9.702,1,366.7180000000002,0,0,23,0.0,-8.334,CCCCCCCCCCCCCCCCCCCCCCCCCC | |
| Cyclooctanol,-2.14,1,128.215,1,1,0,20.23,-1.29,OC1CCCCCCC1 | |
| "2,2',3,4,5-PCB",-6.709,1,326.437,0,2,1,0.0,-7.21,Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl | |
| Benzo(b)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.23,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54 | |
| Carbanilide,-3.611,1,212.25199999999998,2,2,2,41.13,-3.15,O=C(Nc1ccccc1)Nc2ccccc2 | |
| "1,4-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.39,O=N(=O)c1ccc(cc1)N(=O)=O | |
| Cyclohexene,-2.16,2,82.146,0,1,0,0.0,-2.59,C1CCC=CC1 | |
| Hydrocortisone ,-3.159,1,362.4660000000002,3,4,2,94.83,-3.09,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO | |
| Amitraz,-5.5329999999999995,1,293.41400000000004,0,2,4,27.96,-5.47,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C | |
| metharbital,-1.6580000000000001,1,198.22199999999998,1,1,2,66.48,-2.23,CCC1(CC)C(=O)NC(=O)N(C)C1=O | |
| "2,6-Dinitrotoluene",-2.553,1,182.135,0,1,2,86.28,-3.0,Cc1c(cccc1N(=O)=O)N(=O)=O | |
| Progesterone,-4.17,1,314.46900000000005,0,4,1,34.14,-4.42,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | |
| "1,2,4-tribromobenzene",-5.144,1,314.802,0,1,0,0.0,-4.5,c1(Br)c(Br)cc(Br)cc1 | |
| p-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.37,Nc1ccc(cc1)N(=O)=O | |
| Lactose,1.071,1,342.297,8,2,4,189.52999999999997,-0.244,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O | |
| Glafenine,-5.052,1,372.80800000000016,3,3,6,91.67999999999999,-4.571000000000001,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 | |
| DDD,-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | |
| t-Pentylbenzene,-3.867,1,148.249,0,1,1,0.0,-4.15,CC(C)(C)Cc1ccccc1 | |
| o-Chloroiodobenzene,-4.3839999999999995,1,238.45499999999998,0,1,0,0.0,-3.54,Clc1ccccc1I | |
| 3-Methyl-2-butanol,-0.9540000000000001,1,88.14999999999999,1,0,1,20.23,-0.18,CC(C)C(C)O | |
| Iodoethane,-2.066,1,155.966,0,0,0,0.0,-1.6,CCI | |
| "1,3,5-Trinitrobenzene",-2.324,1,213.10499999999996,0,1,3,129.42000000000002,-2.89,O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O | |
| 1-aminoacridine,-3.542,1,194.23700000000002,1,3,0,38.91,-4.22,Nc2cccc3nc1ccccc1cc23 | |
| Benzo(k)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.49,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45 | |
| "Sparsomycin (3,8mg/ml)",-1.57,1,361.4450000000001,4,1,8,132.11999999999998,-1.9809999999999999,CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O | |
| 1-Iodopropane,-2.4859999999999998,1,169.993,0,0,1,0.0,-2.29,CCCI | |
| 1-Propanol,-0.33399999999999996,1,60.096,1,0,1,20.23,0.62,CCCO | |
| "Hexachloro-1,3-butadiene",-4.546,1,260.762,0,0,1,0.0,-4.92,ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl | |
| Bromodichloromethane,-2.176,1,163.82899999999998,0,0,0,0.0,-1.54,BrC(Cl)Cl | |
| adrenosterone,-2.99,1,300.3980000000001,0,4,0,51.21,-3.48,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) | |
| 2-Ethylnaphthalene,-4.1,1,156.22799999999998,0,2,1,0.0,-4.29,CCc1ccc2ccccc2c1 | |
| "2,3,4,5,6-PCB",-6.785,1,326.437,0,2,1,0.0,-7.92,Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl | |
| Fluridone,-4.249,1,329.32099999999997,0,3,2,22.0,-4.445,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F | |
| "1,2-Propylene oxide",-0.358,1,58.08,0,1,0,12.53,-0.59,CC1CO1 | |
| Ethyl butyrate,-2.254,1,144.21399999999997,0,0,5,26.3,-1.28,CCCCCOC(=O)CC | |
| 5-Allyl-5-isopropylbarbital,-1.706,1,210.23299999999998,2,1,3,75.27000000000001,-1.7080000000000002,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C | |
| "2,2',3,4,5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.68,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl | |
| Propionitrile,-0.26899999999999996,1,55.07999999999999,0,0,0,23.79,0.28,CCC#N | |
| 7-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.8540000000000001,Cc2cnc1cncnc1n2 | |
| "N,N-Dimethylacetamide",0.12300000000000001,1,87.12199999999999,0,0,0,20.310000000000002,1.11,CN(C)C(=O)C | |
| Anisole,-2.3680000000000003,1,108.13999999999997,0,1,1,9.23,-1.85,COc1ccccc1 | |
| chloropropylate,-5.093,1,339.21800000000013,1,2,4,46.53,-4.53,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C | |
| Furane,-1.837,2,68.07499999999999,0,1,0,13.14,-0.82,c1ccoc1 | |
| 3-Butanoyloxymethylphenytoin,-3.469,1,352.39000000000004,1,3,6,75.71,-5.071000000000001,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | |
| Chloroethylene,-1.188,1,62.499,0,0,0,0.0,-1.75,ClC=C | |
| Tetrabromomethane,-4.063,1,331.62699999999995,0,0,0,0.0,-3.14,BrC(Br)(Br)Br | |
| 2-Chlorophenol,-2.553,1,128.558,1,1,0,20.23,-1.06,Oc1ccccc1Cl | |
| Terbacil,-3.033,1,216.66799999999998,1,1,0,54.86,-2.484,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C | |
| Cyhalothrin,-6.905,1,449.8560000000001,0,3,6,59.32000000000001,-8.176,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | |
| Apazone,-2.9,1,300.3620000000001,0,3,2,56.220000000000006,-3.5380000000000003,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C | |
| borneol,-2.423,1,154.253,1,2,0,20.23,-2.32,CC1(C)C2CCC1(C)C(O)C2 | |
| thiouracil,-0.992,1,128.15599999999998,2,1,0,45.75,-2.273,Sc1nccc(=O)[nH]1 | |
| Acetophenone,-2.0780000000000003,1,120.15099999999995,0,1,1,17.07,-1.28,CC(=O)c1ccccc1 | |
| "2,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.28,CCC(C)C(C)C | |
| Coumaphos,-5.04,1,362.77100000000013,0,2,6,57.9,-5.382000000000001,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2 | |
| "1,3-Dichlorobenzene",-3.5580000000000003,1,147.004,0,1,0,0.0,-3.04,Clc1cccc(Cl)c1 | |
| thioanisole,-2.87,1,124.208,0,1,1,0.0,-2.39,c1ccccc1SC | |
| Vinclozolin,-4.377,1,286.11400000000003,0,2,2,46.61,-4.925,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C | |
| "2,2',4,4',6,6'-PCB",-7.178999999999999,1,360.88200000000006,0,2,1,0.0,-8.71,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl | |
| "1,4-Pentadiene ",-1.758,1,68.119,0,0,2,0.0,-2.09,C=CCC=C | |
| DNOC,-2.818,1,198.134,1,1,2,106.51000000000002,-1.456,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O | |
| 2-Phenoxyethanol,-1.761,1,138.16599999999997,1,1,3,29.46,-0.7,OCCOc1ccccc1 | |
| Flumetralin,-6.584,1,421.7340000000001,0,2,6,89.51999999999998,-6.78,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O | |
| Ethyl propionate,-1.1909999999999998,1,102.133,0,0,2,26.3,-0.66,CCOC(=O)CC | |
| p-Hydroxyacetanilide,-1.495,1,151.165,2,1,1,49.33,-1.03,CC(=O)Nc1ccc(O)cc1 | |
| 1-Dodecanol,-3.523,1,186.33899999999997,1,0,10,20.23,-4.8,CCCCCCCCCCCCO | |
| 2-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.49,CCCC(C)(C)O | |
| "1,5-Hexadiene ",-2.112,1,82.14599999999999,0,0,3,0.0,-2.68,C=CCCC=C | |
| 1-Hexene,-2.364,1,84.16199999999999,0,0,3,0.0,-3.23,CCCCC=C | |
| 2-Nonanone,-2.263,1,142.242,0,0,6,17.07,-2.58,CCCCCCCC(=O)C | |
| Chloropham,-3.5439999999999996,1,213.66400000000002,1,1,2,38.33,-3.38,CC(C)OC(=O)Nc1cccc(Cl)c1 | |
| Disulfoton,-3.975,1,274.413,0,0,9,18.46,-4.23,CCOP(=S)(OCC)SCCSCC | |
| diisooctyl phthalate,-7.117000000000001,1,390.5640000000002,0,1,14,52.60000000000001,-6.6370000000000005,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1 | |
| Hexadecane,-6.159,1,226.44799999999992,0,0,13,0.0,-8.4,CCCCCCCCCCCCCCCC | |
| "1,4-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-1.97,Fc1ccc(F)cc1 | |
| 1-Bromooctane,-3.721,1,193.128,0,0,6,0.0,-5.06,CCCCCCCCBr | |
| 4-Methylpentanol,-1.381,1,102.17699999999999,1,0,3,20.23,-1.14,CC(C)CCCO | |
| Norethisterone,-2.6689999999999996,1,314.42500000000007,2,4,0,57.53,-4.57,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C | |
| 2-Hexanone,-1.2,1,100.16099999999999,0,0,3,17.07,-0.8,CCCCC(=O)C | |
| Quinonamid,-3.988,1,332.57000000000005,1,2,3,63.24,-5.03,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O | |
| 3-Ethyl-3-pentanol,-1.663,1,116.204,1,0,3,20.23,-0.85,CCC(O)(CC)CC | |
| oryzalin,-3.784,1,346.3650000000001,1,1,8,149.67999999999998,-5.16,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O | |
| 3-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.47,CCCCC(O)CC | |
| Thiram,-2.444,1,240.44400000000002,0,0,0,6.48,-3.9,CN(C)C(=S)SSC(=S)N(C)C | |
| "1,2,4,5-Tetramethylbenzene",-3.6639999999999997,1,134.22199999999998,0,1,0,0.0,-4.59,Cc1cc(C)c(C)cc1C | |
| Ditalimfos,-3.992,1,299.28800000000007,0,2,5,55.84,-3.35,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O | |
| "2,2-Dimethylpropanol",-1.011,1,88.14999999999999,1,0,0,20.23,-0.4,CC(C)(C)CO | |
| Propylene,-1.235,1,42.080999999999996,0,0,0,0.0,-1.08,CC=C | |
| Desmedipham,-4.1819999999999995,1,300.314,2,2,4,76.66,-4.632,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 | |
| Butylbenzene,-3.585,1,134.22199999999998,0,1,3,0.0,-4.06,CCCCc1ccccc1 | |