| 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 | |
| c1cc2ccc3cccc4ccc(c1)c2c34,Pyrene,-4.957,2,202.25599999999997,0,4,0,0.0,-6.176 | |
| Cc1cc(=O)[nH]c(=S)[nH]1,methylthiouracil,-0.547,1,142.18300000000002,2,1,0,48.65,-2.436 | |
| Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,phenolphthalein,-4.59,1,318.32800000000003,2,4,2,66.76,-2.9 | |
| c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,Benzo(a)pyrene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.699 | |
| C1=Cc2cccc3cccc1c23,Acenapthylene,-3.682,2,152.19599999999994,0,3,0,0.0,-3.96 | |
| CC1CO1,"1,2-Propylene oxide",-0.358,1,58.08,0,1,0,12.53,-0.59 | |
| CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,RTI 17,-4.227,1,269.373,0,3,1,19.37,-4.706 | |
| CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,Estrone,-3.872,1,270.372,1,4,0,37.3,-3.955 | |
| Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,Fluridone,-4.249,1,329.32099999999997,0,3,2,22.0,-4.445 | |
| 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 | |
| COc2c1occc1cc3ccc(=O)oc23 ,Methoxsalen,-3.25,1,216.19199999999995,0,3,1,52.58,-3.664 | |
| CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,piroxicam,-3.4730000000000003,1,331.353,2,3,2,99.6,-4.16 | |
| 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 | |
| c1ccc(cc1)c2ccc(cc2)c3ccccc3,p-terphenyl,-5.7410000000000005,2,230.31,0,3,2,0.0,-7.11 | |
| CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,adrenosterone,-2.99,1,300.3980000000001,0,4,0,51.21,-3.48 | |
| c1ccc2c(c1)sc3ccccc23,Dibenzothiophene,-4.5969999999999995,2,184.263,0,3,0,0.0,-4.38 | |
| CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,Danazol,-4.5569999999999995,1,337.4630000000001,1,5,0,46.260000000000005,-5.507000000000001 | |
| OC(C(=O)c1ccccc1)c2ccccc2,benzoin,-3.148,1,212.248,1,2,3,37.3,-2.85 | |
| OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,Salicin,-0.975,1,286.28,5,2,4,119.61,-0.85 | |
| CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,Santonin,-2.43,1,246.30599999999995,0,3,0,43.370000000000005,-3.09 | |
| O=Cc2ccc1OCOc1c2 ,piperonal,-2.033,1,150.13299999999998,0,2,1,35.53,-1.63 | |
| CC1CCCCC1NC(=O)Nc2ccccc2,Siduron,-3.779,1,232.32700000000003,2,2,2,41.13,-4.11 | |
| 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 | |
| C1N(C(=O)NCC(C)C)C(=O)NC1,isocarbamid,-1.508,1,185.227,2,1,2,61.440000000000005,-2.15 | |
| CNC(=O)Oc1ccccc1C2OCCO2,Dioxacarb,-1.614,1,223.22799999999995,1,2,2,56.790000000000006,-1.57 | |
| CC1=C(CCCO1)C(=O)Nc2ccccc2 ,pyracarbolid,-2.83,1,217.26800000000003,1,2,2,38.33,-2.56 | |
| Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,Methazole,-3.6010000000000004,1,261.064,0,2,1,57.14,-2.82 | |
| C1Cc2cccc3cccc1c23,Acenapthene,-3.792,2,154.21199999999996,0,3,0,0.0,-4.63 | |
| c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,Benzo(k)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.49 | |
| Nc1cc(nc(N)n1=O)N2CCCCC2 ,Minoxidil,-1.809,1,209.25299999999996,2,2,1,95.11,-1.989 | |
| O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,Coumatetralyl,-5.194,1,292.33400000000006,1,4,1,50.44,-2.84 | |
| 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 | |
| Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,Tetrafluthrin,-6.3389999999999995,1,418.7360000000001,0,2,4,26.3,-7.321000000000001 | |
| c2ccc1[nH]nnc1c2,Benzotriazole,-2.21,2,119.127,1,2,0,41.57,-0.78 | |
| c2ccc1ocnc1c2,Benzoxazole,-2.214,2,119.12299999999998,0,2,0,26.03,-1.16 | |
| CCOC(=O)c1cncn1C(C)c2ccccc2,Etomidate,-3.359,1,244.294,0,2,4,44.12,-4.735 | |
| CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,RTI 19,-4.007,1,252.31699999999995,0,3,1,23.55,-4.749 | |
| OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,Glafenine,-5.052,1,372.80800000000016,3,3,6,91.68,-4.571000000000001 | |
| OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,Lactose,1.071,1,342.297,8,2,4,189.52999999999997,-0.244 | |
| CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,Equilenin,-3.927,1,266.34,1,4,0,37.3,-5.24 | |
| 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 | |
| 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,-5.2589999999999995 | |
| Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,Morin,-2.7310000000000003,1,302.23800000000006,5,3,1,131.36,-3.083 | |
| C1SC(=S)NC1(=O),rhodanine,-0.396,1,133.197,1,1,0,29.1,-1.77 | |
| ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,captafol,-4.365,1,349.06600000000014,0,2,3,37.38,-5.4 | |
| 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 | |
| CC(=O)Nc1nnc(s1)S(N)(=O)=O ,acetazolamide,-0.7929999999999999,1,222.251,2,1,2,115.04,-2.36 | |
| CC1=C(SCCO1)C(=O)Nc2ccccc2,Carboxin,-2.927,1,235.308,1,2,2,38.33,-3.14 | |
| CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,Mefenacet,-4.504,1,298.367,0,3,4,42.43000000000001,-4.873 | |
| CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,Methyldymron,-3.863,1,268.36,1,2,3,32.34,-3.35 | |
| Nc1nccs1 ,aminothiazole,-1.226,1,100.146,1,1,0,38.91,-0.36 | |
| CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,Amitraz,-5.5329999999999995,1,293.41400000000004,0,2,4,27.96,-5.47 | |
| OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,chloralose,-1.887,1,309.529,3,2,2,88.38000000000001,-1.84 | |
| Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,Triamterene,-3.051,1,253.26900000000003,3,3,1,129.62,-2.404 | |
| CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,Metolazone,-3.777,1,365.8420000000001,2,3,2,92.5,-3.78 | |
| CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,Buthidazole,-2.398,1,256.33099999999996,1,2,1,69.56,-1.877 | |
| CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,Reposal,-2.781,1,262.30899999999997,2,3,2,75.27000000000001,-2.696 | |
| 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 | |
| CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,Indapamide,-4.345,1,365.842,2,3,3,92.5,-3.5860000000000003 | |
| o1c2ccccc2c3ccccc13,Dibenzofurane,-4.2010000000000005,2,168.195,0,3,0,13.14,-4.6 | |
| O=C(Nc1ccccc1)Nc2ccccc2,Carbanilide,-3.611,1,212.252,2,2,2,41.13,-3.15 | |
| c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,Benzo(b)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.23 | |
| COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,Ancymidol,-2.181,1,256.30499999999995,1,3,4,55.24,-2.596 | |
| c1cnc2c(c1)ccc3ncccc23,"1,7-phenantroline",-2.994,2,180.21,0,3,0,25.78,-2.68 | |
| 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 | |
| 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 | |
| CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,Equilin,-3.555,1,268.356,1,4,0,37.3,-5.282 | |
| CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,Pyrolan,-3.141,1,245.282,0,2,2,47.36000000000001,-2.09 | |
| OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,Flutriafol,-3.569,1,301.296,1,3,4,50.94,-3.37 | |
| Cc1c2ccccc2c(C)c3ccc4ccccc4c13,"7,12-Dimethylbenz(a)anthracene",-6.297000000000001,1,256.348,0,4,0,0.0,-7.02 | |
| Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,Triazolam,-3.948,1,343.2170000000001,0,4,1,43.07,-4.09 | |
| Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,nevirapine,-3.397,1,266.30400000000003,1,4,1,58.120000000000005,-3.19 | |
| c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,Perylene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.804 | |
| 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 | |
| O=c1[nH]cnc2nc[nH]c12 ,Hypoxanthine,-0.6559999999999999,1,136.114,2,2,0,74.43,-2.296 | |
| 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 | |
| Cc1ccccc1n3c(C)nc2ccccc2c3=O,Methaqualone,-3.881,1,250.301,0,3,1,34.89,-2.925 | |
| CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,Etofenprox,-6.896,1,376.496,0,3,9,27.69,-8.6 | |
| CCC1(CCC(=O)NC1=O)c2ccccc2 ,Glutethimide,-2.591,1,217.268,1,2,2,46.17,-2.3369999999999997 | |
| 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 | |
| CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,pregnenolone,-4.342,1,316.48500000000007,1,4,1,37.3,-4.65 | |
| Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,Tricresyl phosphate,-6.39,1,368.3690000000001,0,3,6,44.760000000000005,-6.01 | |
| CSc1nnc(c(=O)n1N)C(C)(C)C,Metribuzin,-2.324,1,214.294,1,1,1,73.8,-2.253 | |
| Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,tubercidin,-0.892,1,266.257,4,3,2,126.65,-1.95 | |
| O=C2NC(=O)C1(CC1)C(=O)N2 ,Cyclopropyl-5-spirobarbituric acid,-0.088,1,154.125,2,2,0,75.27,-1.886 | |
| C1Cc2ccccc2C1,Indan,-3.057,2,118.17899999999996,0,2,0,0.0,-3.04 | |
| c1ccc2cnccc2c1,Isoquinoline,-2.531,2,129.16199999999998,0,2,0,12.89,-1.45 | |
| OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,Inosine,-0.8340000000000001,1,268.22900000000004,4,3,2,133.75,-1.23 | |
| c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,chlorquinox,-4.438,1,267.93,0,2,0,25.78,-5.43 | |
| C1OC1c2ccccc2 ,styrene oxide,-1.826,2,120.15099999999995,0,2,1,12.53,-1.6 | |
| CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,diethylstilbestrol,-5.074,1,268.356,2,2,4,40.46,-4.07 | |
| c1ccc2c(c1)c3cccc4cccc2c34,Fluoranthene,-4.957,2,202.25599999999997,0,4,0,0.0,-6.0 | |
| 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 | |
| CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,Propiconazole,-4.603,1,342.2260000000001,0,3,5,49.17,-3.4930000000000003 | |
| O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,nitrofurantoin,-1.243,1,238.15899999999996,1,2,3,118.04999999999998,-3.38 | |
| NC(=O)c1cnccn1,Pyrazinamide,-0.674,1,123.11499999999998,1,1,1,68.87,-0.667 | |
| 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 | |
| O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,Benznidazole,-2.3209999999999997,1,260.253,1,2,5,90.06,-2.81 | |
| CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,cyclobarbital,-2.421,1,236.27099999999993,2,2,2,75.27000000000001,-2.17 | |
| 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 | |
| O=C2NC(=O)C1(CCC1)C(=O)N2,Cyclobutyl-5-spirobarbituric acid,-0.527,1,168.15200000000002,2,2,0,75.27,-1.655 | |
| CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,Piperophos,-4.637,1,353.4900000000001,0,1,9,38.77,-4.15 | |
| N(c1ccccc1)c2ccccc2,Diphenylamine,-3.857,2,169.227,1,2,2,12.03,-3.5039999999999996 | |
| ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,"P,P'-DDE",-6.553,1,318.0300000000001,0,2,2,0.0,-6.9 | |
| O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,Lenacil,-3.355,1,234.29899999999995,1,3,1,54.86,-4.593999999999999 | |
| CCC1(C(=O)NCNC1=O)c2ccccc2,Primidone,-1.897,1,218.256,2,2,2,58.2,-2.64 | |
| O=C1CCCN1,2-pyrrolidone,0.243,1,85.10600000000001,1,1,0,29.1,1.07 | |
| COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,Rotenone,-5.246,1,394.42300000000023,0,5,3,63.22,-4.42 | |
| 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 | |
| c1ccsc1,Thiophene,-2.232,2,84.14299999999999,0,1,0,0.0,-1.33 | |
| c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,Picene,-6.617999999999999,2,278.354,0,5,0,0.0,-7.87 | |
| Cc1occc1C(=O)Nc2ccccc2,Fenfuram,-2.885,1,201.225,1,2,2,42.24,-3.3 | |
| OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O ,Amigdalin,-0.974,1,457.4320000000001,7,3,7,202.31999999999996,-0.77 | |