Add valid_data.csv

valid_data.csv

@@ -1,114 +1,114 @@
-ids,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,y,w
-Nc1ncnc2nc[nH]c12 ,adenine,-1.255,1,135.13,2,2,0,80.47999999999999,-2.12,1.0
-Nc1nc(O)nc2nc[nH]c12 ,isoguanine,-1.74,1,151.129,3,2,0,100.71,-3.401,1.0
-Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,TEFLUBENZURON,-5.462000000000001,1,381.1120000000001,2,2,2,58.2,-7.28,1.0
-Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,difluron,-4.692,1,310.687,2,2,2,58.2,-6.02,1.0
-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,-5.35,1.0
-CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,Medrogestone,-4.593,1,340.5070000000001,0,4,1,34.14,-5.27,1.0
-CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,Epiandrosterone,-3.882,1,290.447,1,4,0,37.3,-4.16,1.0
-CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,Androsterone,-3.882,1,290.447,1,4,0,37.3,-4.402,1.0
-CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,Isazofos,-3.76,1,313.747,0,1,7,58.4,-3.658,1.0
-Nc1nc[nH]n1,Amitrole,-0.674,1,84.082,2,1,0,67.59,0.522,1.0
-CC12CCC(CC1)C(C)(C)O2 ,eucalyptol,-2.5789999999999997,1,154.253,0,3,0,9.23,-1.64,1.0
-CC12CCC(CC1)C(C)(C)O2,"1,8-Cineole",-2.5789999999999997,1,154.253,0,3,0,9.23,-1.74,1.0
-Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,Dapsone,-2.464,1,248.307,2,2,2,86.18,-3.094,1.0
-Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,Perfluidone,-4.945,1,379.381,1,2,4,80.31,-3.8,1.0
-CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,Oxadiazon,-5.265,1,345.22600000000017,0,2,3,57.26,-5.696000000000001,1.0
-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,-4.328,1.0
-c1ccnnc1,Pyridazine,-0.619,2,80.08999999999999,0,1,0,25.78,1.1,1.0
-CCN(CC)C(=O)CSc1ccc(Cl)nn1,Azintamide,-2.231,1,259.762,0,1,5,46.09,-1.716,1.0
-O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,RTI 3,-3.049,1,255.277,1,3,0,68.45,-3.043,1.0
-O2c1ccccc1N(C)C(=O)c3cccnc23 ,RTI 10,-2.7710000000000004,1,226.235,0,3,0,42.43,-3.672,1.0
-Oc2ccc1CCCCc1c2 ,"5,6,7,8-tetrahydro-2-naphthol",-3.0860000000000003,1,148.205,1,2,0,20.23,-1.99,1.0
-C1CCc2ccccc2C1,"1,2,3,4-Tetrahydronapthalene",-3.447,2,132.20599999999996,0,2,0,0.0,-4.37,1.0
-CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,thiamylal,-3.063,1,254.355,2,1,5,58.2,-3.46,1.0
-CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,thiopental,-2.96,1,242.344,2,1,4,58.2,-3.36,1.0
-CC(C)C1CCC(C)CC1=O,Menthone,-2.516,1,154.253,0,1,1,17.07,-2.35,1.0
-O=C1CCCCC1,Cyclohexanone,-0.996,1,98.145,0,1,0,17.07,-0.6,1.0
-CC1(C)C2CCC1(C)C(=O)C2,Camphor,-2.158,1,152.237,0,2,0,17.07,-1.96,1.0
-CC2(C)C1CCC(C)(C1)C2=O,D-fenchone,-2.158,1,152.237,0,2,0,17.07,-1.85,1.0
-Cc1cccc2c1Cc3ccccc32,1-Methylfluorene,-4.478,1,180.25000000000003,0,3,0,0.0,-5.22,1.0
-C1c2ccccc2c3ccccc13,Fluorene ,-4.125,2,166.22299999999998,0,3,0,0.0,-5.0,1.0
-COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,Phenmedipham,-4.229,1,300.314,2,2,3,76.66,-4.805,1.0
-CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,Desmedipham,-4.1819999999999995,1,300.314,2,2,4,76.66,-4.632,1.0
-NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,Chlorthalidone,-2.5639999999999996,1,338.7720000000001,3,3,2,109.49,-3.451,1.0
-COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,Abate,-6.678,1,466.47900000000016,0,2,10,55.38000000000001,-6.237,1.0
-O=C1NC(=O)C(=O)N1 ,parabanic acid,1.091,1,114.06,2,1,0,75.27,-0.4,1.0
-CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,Oxycarboxin,-2.169,1,267.306,1,2,2,72.47,-2.281,1.0
-O=C1c2ccccc2C(=O)c3ccccc13,Anthraquinone,-3.34,1,208.216,0,3,0,34.14,-5.19,1.0
-Cc1cc(no1)C(=O)NNCc2ccccc2,Isocarboxazid,-2.251,1,231.255,2,2,4,67.16,-2.461,1.0
-CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,Triadimefon,-4.132,1,293.754,0,2,4,57.010000000000005,-3.61,1.0
-N(Nc1ccccc1)c2ccccc2 ,hydrazobenzene,-3.492,2,184.242,2,2,3,24.06,-2.92,1.0
-O=C(c1ccccc1)c2ccccc2,Benzophenone,-3.612,1,182.222,0,2,2,17.07,-3.12,1.0
-Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,Eriodictyol,-3.1519999999999997,1,288.255,4,3,1,107.22,-3.62,1.0
-O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,Cyclooctyl-5-spirobarbituric acid,-2.2840000000000003,1,224.25999999999996,2,2,0,75.27,-2.982,1.0
-O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,Piperine,-3.659,1,285.343,0,3,3,38.77,-3.46,1.0
-COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,Griseofulvin,-3.3280000000000003,1,352.7700000000001,0,3,3,71.06,-3.2460000000000004,1.0
-C1CCC=CCC1,Cycloheptene,-2.599,2,96.173,0,1,0,0.0,-3.18,1.0
-COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,Monotropitoside,-1.493,1,446.405,6,3,6,184.6,-0.742,1.0
-ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,Chlordane,-6.039,1,409.7819999999999,0,3,0,0.0,-6.86,1.0
-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,-4.173,1.0
-c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),gentisin,-1.2919999999999998,1,262.261,2,3,1,75.99000000000001,-2.943,1.0
-C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,RTI 20,-3.663,1,255.29199999999997,0,3,2,20.31,-4.7989999999999995,1.0
-CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,Epitostanol,-4.545,1,306.51500000000004,1,5,0,20.23,-5.41,1.0
-OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,Sucrose,0.31,1,342.297,8,2,5,189.52999999999997,0.79,1.0
-N(=Nc1ccccc1)c2ccccc2,Azobenzene,-4.034,2,182.226,0,2,2,24.72,-4.45,1.0
-C1c2ccccc2c3ccc4ccccc4c13,Benzo(a)fluorene,-5.189,2,216.283,0,4,0,0.0,-6.68,1.0
-O=C1NCCN1c2ncc(s2)N(=O)=O,Niridazole,-1.948,1,214.206,1,2,2,88.37,-3.22,1.0
-c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,Benzo(e)pyrene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-7.8,1.0
-C1CCC2CCCCC2C1,Decalin,-3.715,2,138.254,0,2,0,0.0,-5.19,1.0
-CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,Benomyl,-2.9019999999999997,1,290.323,2,2,4,85.25,-4.883,1.0
-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,-6.8,1.0
-O=C2NC(=O)C1(CCCC1)C(=O)N2,Cyclopentyl-5-spirobarbituric acid,-0.966,1,182.179,2,2,0,75.27,-2.349,1.0
-O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,Thalidomide,-1.944,1,258.233,1,3,1,83.55000000000001,-2.676,1.0
-Cc2cccc3sc1nncn1c23 ,Tricyclazole,-2.8680000000000003,1,189.243,0,3,0,30.19,-2.07,1.0
-C1C=CCC=C1,"1,4-Cyclohexadiene",-1.842,2,80.12999999999998,0,1,0,0.0,-2.06,1.0
-COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,Mebendazole,-4.118,1,295.298,2,3,3,84.07999999999998,-3.88,1.0
-CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,Androstenedione,-3.393,1,286.415,0,4,0,34.14,-3.69,1.0
-OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,bromadiolone,-7.877000000000001,1,527.4140000000002,2,5,6,70.67,-4.445,1.0
-c2ccc1NCCc1c2 ,indoline,-2.195,2,119.167,1,2,0,12.03,-1.04,1.0
-OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 ,norbormide,-4.238,1,511.5810000000002,2,7,5,92.18,-3.931,1.0
-CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,Stanolone,-3.882,1,290.44699999999995,1,4,0,37.3,-4.743,1.0
-Nc2nc1[nH]cnc1c(=O)[nH]2 ,guanine,-0.67,1,151.129,3,2,0,100.45,-3.583,1.0
-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,-4.31,1.0
-c2ccc1[nH]ncc1c2 ,indazole,-2.34,2,118.13899999999998,1,2,0,28.68,-2.16,1.0
-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,-6.78,1.0
-NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,chlorothiazide,-1.7519999999999998,1,295.72900000000004,2,2,1,118.69,-3.05,1.0
-O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,Cycloheptyl-5-spirobarbituric acid,-1.844,1,210.233,2,2,0,75.27,-3.168,1.0
-CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,Dienestrol,-4.775,1,266.34,2,2,3,40.46,-4.95,1.0
-c1ccc2c(c1)c3ccccc3c4ccccc24,Triphenylene,-5.568,2,228.294,0,4,0,0.0,-6.726,1.0
-CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,Vinclozolin,-4.377,1,286.11400000000003,0,2,2,46.61,-4.925,1.0
-NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,Bendroflumethiazide,-3.741,1,421.4220000000001,3,3,3,118.36,-3.59,1.0
-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,-3.93,1.0
-C1c2ccccc2c3cc4ccccc4cc13,Benzo(b)fluorene,-5.189,2,216.283,0,4,0,0.0,-8.04,1.0
-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,-4.376,1.0
-O=C2NC(=O)C1(CCCCC1)C(=O)N2,Cyclohexyl-5-spirobarbituric acid,-1.405,1,196.206,2,2,0,75.27,-3.06,1.0
-c1ccc2cc3cc4ccccc4cc3cc2c1,Napthacene,-5.568,2,228.294,0,4,0,0.0,-8.6,1.0
-CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,RTI 16,-3.411,1,270.361,0,3,1,32.260000000000005,-4.6339999999999995,1.0
-O=C1CCC(=O)N1,Succinimide,0.282,1,99.089,1,1,0,46.17,0.3,1.0
-c1ccc2c(c1)[nH]c3ccccc32,Carbazole,-3.836,2,167.21099999999998,1,3,0,15.79,-5.27,1.0
-c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,biquinoline,-4.9030000000000005,2,256.308,0,4,1,25.78,-5.4,1.0
-c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,hematein,-1.795,1,300.266,4,4,0,107.22,-2.7,1.0
-c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,Benzo(j)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.0,1.0
-COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,Khellin,-3.603,1,260.24499999999995,0,3,2,61.81,-3.0210000000000004,1.0
-Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,Pencycuron,-5.126,1,328.84299999999996,1,3,4,32.34,-5.915,1.0
-c1ccc2c(c1)cnc3ccccc23 ,phenanthridine,-3.713,2,179.22199999999998,0,3,0,12.89,-2.78,1.0
-c1cC2C(=O)NC(=O)C2cc1,phthalamide,-0.636,1,149.149,1,2,0,46.17,-2.932,1.0
-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,-3.638,1.0
-CC1(C)C2CCC1(C)C(O)C2,borneol,-2.423,1,154.253,1,2,0,20.23,-2.32,1.0
-CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,Apazone,-2.9,1,300.3620000000001,0,3,2,56.220000000000006,-3.5380000000000003,1.0
-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,-1.99,1.0
-C1CC=CC1,Cyclopentene ,-1.72,2,68.11900000000001,0,1,0,0.0,-2.1,1.0
-CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,Quinethazone,-2.184,1,289.7440000000001,3,2,2,101.29,-3.29,1.0
-OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,Fenarimol,-4.1080000000000005,1,331.202,1,3,3,46.010000000000005,-4.38,1.0
-O=c1[nH]cnc2[nH]ncc12 ,allopurinol,-0.84,1,136.114,2,2,0,74.43,-2.266,1.0
-c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,Coronene,-6.885,2,300.36000000000007,0,7,0,0.0,-9.332,1.0
-CN(C)C(=O)NC1CC2CC1C3CCCC23,Norea,-2.47,1,222.3319999999999,1,3,1,32.34,-3.1710000000000003,1.0
-c1c(OC)c(OC)C2C(=O)OCC2c1,meconin,-0.825,1,196.20199999999997,0,2,2,44.760000000000005,-1.899,1.0
-c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,Benzo[ghi]perylene,-6.446000000000001,2,276.338,0,6,0,0.0,-9.018,1.0
-CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,Procymidone,-3.464,1,284.142,0,3,1,37.38,-4.8,1.0
-CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,Prasterone,-3.5639999999999996,1,288.43100000000004,1,4,0,37.3,-4.12,1.0
-O=C1NC(=O)C(=O)C(=O)N1 ,alloxan,0.436,1,142.07,2,1,0,92.34,-1.25,1.0
-OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,fluconazole,-2.418,1,306.276,1,3,5,81.64999999999999,-1.8,1.0
-FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,Flurochloridone,-4.749,1,312.118,0,2,2,20.31,-4.047,1.0
-CC1(C)CON(Cc2ccccc2Cl)C1=O,Clomazone,-3.077,1,239.702,0,2,2,29.54,-2.338,1.0
+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
+Nc1ncnc2nc[nH]c12 ,adenine,-1.255,1,135.13,2,2,0,80.47999999999999,-2.12
+Nc1nc(O)nc2nc[nH]c12 ,isoguanine,-1.74,1,151.129,3,2,0,100.71,-3.401
+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
+Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,difluron,-4.692,1,310.687,2,2,2,58.2,-6.02
+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(=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
+CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,Epiandrosterone,-3.882,1,290.447,1,4,0,37.3,-4.16
+CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,Androsterone,-3.882,1,290.447,1,4,0,37.3,-4.402
+CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,Isazofos,-3.76,1,313.747,0,1,7,58.4,-3.658
+Nc1nc[nH]n1,Amitrole,-0.674,1,84.082,2,1,0,67.59,0.522
+CC12CCC(CC1)C(C)(C)O2 ,eucalyptol,-2.5789999999999997,1,154.253,0,3,0,9.23,-1.64
+CC12CCC(CC1)C(C)(C)O2,"1,8-Cineole",-2.5789999999999997,1,154.253,0,3,0,9.23,-1.74
+Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,Dapsone,-2.464,1,248.307,2,2,2,86.18,-3.094
+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(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
+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
+c1ccnnc1,Pyridazine,-0.619,2,80.08999999999999,0,1,0,25.78,1.1
+CCN(CC)C(=O)CSc1ccc(Cl)nn1,Azintamide,-2.231,1,259.762,0,1,5,46.09,-1.716
+O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,RTI 3,-3.049,1,255.277,1,3,0,68.45,-3.043
+O2c1ccccc1N(C)C(=O)c3cccnc23 ,RTI 10,-2.7710000000000004,1,226.235,0,3,0,42.43,-3.672
+Oc2ccc1CCCCc1c2 ,"5,6,7,8-tetrahydro-2-naphthol",-3.0860000000000003,1,148.205,1,2,0,20.23,-1.99
+C1CCc2ccccc2C1,"1,2,3,4-Tetrahydronapthalene",-3.447,2,132.20599999999996,0,2,0,0.0,-4.37
+CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,thiamylal,-3.063,1,254.355,2,1,5,58.2,-3.46
+CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,thiopental,-2.96,1,242.344,2,1,4,58.2,-3.36
+CC(C)C1CCC(C)CC1=O,Menthone,-2.516,1,154.253,0,1,1,17.07,-2.35
+O=C1CCCCC1,Cyclohexanone,-0.996,1,98.145,0,1,0,17.07,-0.6
+CC1(C)C2CCC1(C)C(=O)C2,Camphor,-2.158,1,152.237,0,2,0,17.07,-1.96
+CC2(C)C1CCC(C)(C1)C2=O,D-fenchone,-2.158,1,152.237,0,2,0,17.07,-1.85
+Cc1cccc2c1Cc3ccccc32,1-Methylfluorene,-4.478,1,180.25000000000003,0,3,0,0.0,-5.22
+C1c2ccccc2c3ccccc13,Fluorene ,-4.125,2,166.22299999999998,0,3,0,0.0,-5.0
+COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,Phenmedipham,-4.229,1,300.314,2,2,3,76.66,-4.805
+CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,Desmedipham,-4.1819999999999995,1,300.314,2,2,4,76.66,-4.632
+NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,Chlorthalidone,-2.5639999999999996,1,338.7720000000001,3,3,2,109.49,-3.451
+COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,Abate,-6.678,1,466.47900000000016,0,2,10,55.38000000000001,-6.237
+O=C1NC(=O)C(=O)N1 ,parabanic acid,1.091,1,114.06,2,1,0,75.27,-0.4
+CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,Oxycarboxin,-2.169,1,267.306,1,2,2,72.47,-2.281
+O=C1c2ccccc2C(=O)c3ccccc13,Anthraquinone,-3.34,1,208.216,0,3,0,34.14,-5.19
+Cc1cc(no1)C(=O)NNCc2ccccc2,Isocarboxazid,-2.251,1,231.255,2,2,4,67.16,-2.461
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,Triadimefon,-4.132,1,293.754,0,2,4,57.010000000000005,-3.61
+N(Nc1ccccc1)c2ccccc2 ,hydrazobenzene,-3.492,2,184.242,2,2,3,24.06,-2.92
+O=C(c1ccccc1)c2ccccc2,Benzophenone,-3.612,1,182.222,0,2,2,17.07,-3.12
+Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,Eriodictyol,-3.1519999999999997,1,288.255,4,3,1,107.22,-3.62
+O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,Cyclooctyl-5-spirobarbituric acid,-2.2840000000000003,1,224.25999999999996,2,2,0,75.27,-2.982
+O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,Piperine,-3.659,1,285.343,0,3,3,38.77,-3.46
+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
+C1CCC=CCC1,Cycloheptene,-2.599,2,96.173,0,1,0,0.0,-3.18
+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
+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
+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
+c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),gentisin,-1.2919999999999998,1,262.261,2,3,1,75.99000000000001,-2.943
+C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,RTI 20,-3.663,1,255.29199999999997,0,3,2,20.31,-4.7989999999999995
+CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,Epitostanol,-4.545,1,306.51500000000004,1,5,0,20.23,-5.41
+OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,Sucrose,0.31,1,342.297,8,2,5,189.52999999999997,0.79
+N(=Nc1ccccc1)c2ccccc2,Azobenzene,-4.034,2,182.226,0,2,2,24.72,-4.45
+C1c2ccccc2c3ccc4ccccc4c13,Benzo(a)fluorene,-5.189,2,216.283,0,4,0,0.0,-6.68
+O=C1NCCN1c2ncc(s2)N(=O)=O,Niridazole,-1.948,1,214.206,1,2,2,88.37,-3.22
+c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,Benzo(e)pyrene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-7.8
+C1CCC2CCCCC2C1,Decalin,-3.715,2,138.254,0,2,0,0.0,-5.19
+CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,Benomyl,-2.9019999999999997,1,290.323,2,2,4,85.25,-4.883
+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
+O=C2NC(=O)C1(CCCC1)C(=O)N2,Cyclopentyl-5-spirobarbituric acid,-0.966,1,182.179,2,2,0,75.27,-2.349
+O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,Thalidomide,-1.944,1,258.233,1,3,1,83.55000000000001,-2.676
+Cc2cccc3sc1nncn1c23 ,Tricyclazole,-2.8680000000000003,1,189.243,0,3,0,30.19,-2.07
+C1C=CCC=C1,"1,4-Cyclohexadiene",-1.842,2,80.12999999999998,0,1,0,0.0,-2.06
+COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,Mebendazole,-4.118,1,295.298,2,3,3,84.07999999999998,-3.88
+CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,Androstenedione,-3.393,1,286.415,0,4,0,34.14,-3.69
+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
+c2ccc1NCCc1c2 ,indoline,-2.195,2,119.167,1,2,0,12.03,-1.04
+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
+CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,Stanolone,-3.882,1,290.44699999999995,1,4,0,37.3,-4.743
+Nc2nc1[nH]cnc1c(=O)[nH]2 ,guanine,-0.67,1,151.129,3,2,0,100.45,-3.583
+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
+c2ccc1[nH]ncc1c2 ,indazole,-2.34,2,118.13899999999998,1,2,0,28.68,-2.16
+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
+NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,chlorothiazide,-1.7519999999999998,1,295.72900000000004,2,2,1,118.69,-3.05
+O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,Cycloheptyl-5-spirobarbituric acid,-1.844,1,210.233,2,2,0,75.27,-3.168
+CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,Dienestrol,-4.775,1,266.34,2,2,3,40.46,-4.95
+c1ccc2c(c1)c3ccccc3c4ccccc24,Triphenylene,-5.568,2,228.294,0,4,0,0.0,-6.726
+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
+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
+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
+C1c2ccccc2c3cc4ccccc4cc13,Benzo(b)fluorene,-5.189,2,216.283,0,4,0,0.0,-8.04
+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
+O=C2NC(=O)C1(CCCCC1)C(=O)N2,Cyclohexyl-5-spirobarbituric acid,-1.405,1,196.206,2,2,0,75.27,-3.06
+c1ccc2cc3cc4ccccc4cc3cc2c1,Napthacene,-5.568,2,228.294,0,4,0,0.0,-8.6
+CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,RTI 16,-3.411,1,270.361,0,3,1,32.260000000000005,-4.6339999999999995
+O=C1CCC(=O)N1,Succinimide,0.282,1,99.089,1,1,0,46.17,0.3
+c1ccc2c(c1)[nH]c3ccccc32,Carbazole,-3.836,2,167.21099999999998,1,3,0,15.79,-5.27
+c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,biquinoline,-4.9030000000000005,2,256.308,0,4,1,25.78,-5.4
+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
+c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,Benzo(j)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.0
+COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,Khellin,-3.603,1,260.24499999999995,0,3,2,61.81,-3.0210000000000004
+Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,Pencycuron,-5.126,1,328.84299999999996,1,3,4,32.34,-5.915
+c1ccc2c(c1)cnc3ccccc23 ,phenanthridine,-3.713,2,179.22199999999998,0,3,0,12.89,-2.78
+c1cC2C(=O)NC(=O)C2cc1,phthalamide,-0.636,1,149.149,1,2,0,46.17,-2.932
+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
+CC1(C)C2CCC1(C)C(O)C2,borneol,-2.423,1,154.253,1,2,0,20.23,-2.32
+CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,Apazone,-2.9,1,300.3620000000001,0,3,2,56.220000000000006,-3.5380000000000003
+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
+C1CC=CC1,Cyclopentene ,-1.72,2,68.11900000000001,0,1,0,0.0,-2.1
+CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,Quinethazone,-2.184,1,289.7440000000001,3,2,2,101.29,-3.29
+OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,Fenarimol,-4.1080000000000005,1,331.202,1,3,3,46.010000000000005,-4.38
+O=c1[nH]cnc2[nH]ncc12 ,allopurinol,-0.84,1,136.114,2,2,0,74.43,-2.266
+c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,Coronene,-6.885,2,300.36000000000007,0,7,0,0.0,-9.332
+CN(C)C(=O)NC1CC2CC1C3CCCC23,Norea,-2.47,1,222.3319999999999,1,3,1,32.34,-3.1710000000000003
+c1c(OC)c(OC)C2C(=O)OCC2c1,meconin,-0.825,1,196.20199999999997,0,2,2,44.760000000000005,-1.899
+c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,Benzo[ghi]perylene,-6.446000000000001,2,276.338,0,6,0,0.0,-9.018
+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
+CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,Prasterone,-3.5639999999999996,1,288.43100000000004,1,4,0,37.3,-4.12
+O=C1NC(=O)C(=O)C(=O)N1 ,alloxan,0.436,1,142.07,2,1,0,92.34,-1.25
+OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,fluconazole,-2.418,1,306.276,1,3,5,81.64999999999999,-1.8
+FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,Flurochloridone,-4.749,1,312.118,0,2,2,20.31,-4.047
+CC1(C)CON(Cc2ccccc2Cl)C1=O,Clomazone,-3.077,1,239.702,0,2,2,29.54,-2.338