compound_name,SMILES,aqeuous_solubility,split_x,compound_id,toxicity_SR-ATAD5,split_y,carboxyl_count,carbonyl_count,ether_count,alkanol_count,thiol_count,halogen_count,amine_count,amide_count,ketone_count,num_valence_electrons,molecular_formula,monoisotopic_molecular_mass,carbon_mass,hydrogen_mass,nitrogen_mass,oxygen_mass,num_carbon_atoms,num_hydrogen_atoms,num_nitrogen_atoms,num_oxygen_atoms,carbon_mass_ratio,hydrogen_mass_ratio,nitrogen_mass_ratio,oxygen_mass_ratio,num_hydrogen_bond_acceptors,num_hydrogen_bond_donors,num_lipinski_violations,num_chiral_centers,split
4-chlorobenzaldehyde,O=Cc1ccc(Cl)cc1,-2.1770779444,train,TOX1860,0,test,0,1,0,0,0,1,0,0,0,46,C7H5ClO,140.00289246,84.07699999999998,5.04,0.0,15.999,7,5,0,1,0.5981190731953702,0.03585427797024949,0.0,0.11381599072341698,1,0,0,0,train
"4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline",c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1,-4.6620645831,train,TOX22248,1,test,0,0,4,0,0,0,0,0,0,164,C25H30N2O4,422.22055743999994,300.27500000000003,30.23999999999998,28.014,63.996,25,30,2,4,0.7106680078101884,0.07156972960179862,0.06630140228388849,0.15146086030412392,6,0,0,4,train
vinyltoluene,C=Cc1cccc(C)c1,-3.1231503041,train,TOX1436,0,valid,0,0,0,0,0,0,0,0,0,46,C9H10,118.07825032,108.09899999999998,10.079999999999998,0.0,0.0,9,10,0,0,0.9147056583656995,0.08529434163430051,0.0,0.0,0,0,0,0,train
3-(3-ethylcyclopentyl)propanoic acid,CCC1CCC(CCC(=O)O)C1,-3.286116314,train,TOX7394,0,test,1,1,0,1,0,0,0,0,0,70,C10H18O2,170.130679816,120.10999999999997,18.14399999999999,0.0,31.998,10,18,0,2,0.7054836360218969,0.10657143528416696,0.0,0.1879449286939361,2,1,0,2,train
2-methyl-1-phenylpropan-2-yl acetate,CC(=O)OC(C)(C)Cc1ccccc1,-2.3946499685,train,TOX21877,0,train,0,1,1,0,0,0,0,0,0,76,C12H16O2,192.115029752,144.13199999999998,16.127999999999993,0.0,31.998,12,16,0,2,0.749680117342321,0.08388727647224037,0.0,0.1664326061854383,2,0,0,0,train
2-(4-tert-butylphenoxymethyl)oxirane,CC(C)(C)c1ccc(OCC2CO2)cc1,-3.4302388798,train,TOX4702,0,train,0,0,2,0,0,0,0,0,0,82,C13H18O2,206.130679816,156.14299999999997,18.14399999999999,0.0,31.998,13,18,0,2,0.7569285212206414,0.08795598322708871,0.0,0.15511549555226994,2,0,0,1,train
"(2E)-3,7-dimethylocta-2,6-dien-1-ol",CC(C)=CCC/C(C)=C\CO,-2.3206011661000003,train,TOX6728,0,train,0,0,0,1,0,0,0,0,0,64,C10H18O,154.135765196,120.10999999999997,18.14399999999999,0.0,15.999,10,18,0,1,0.7786558446189051,0.11762494084393815,0.0,0.1037192145371565,1,1,0,0,train
2-(4-chloro-2-methylphenoxy)propanoic acid,Cc1cc(Cl)ccc1OC(C)C(=O)O,-2.4660307863,train,TOX4194,0,test,1,1,1,1,0,1,0,0,0,76,C10H11ClO3,214.039671892,120.10999999999997,11.087999999999997,0.0,47.997,10,11,0,3,0.559567291565726,0.05165666579702582,0.0,0.2236079534866386,3,1,0,1,train
1-chloro-3-(trifluoromethyl)benzene,FC(F)(F)c1cccc(Cl)c1,-3.4115138849,train,TOX4773,0,test,0,0,0,0,0,4,0,0,0,60,C7H4ClF3,179.995362468,84.07699999999998,4.032,0.0,0.0,7,4,0,0,0.4656560845388688,0.0223310219544075,0.0,0.0,0,0,0,0,train
1-methyl-4-(propan-2-ylidene)cyclohex-1-ene,CC1=CCC(=C(C)C)CC1,-4.2873429345,train,TOX7222,0,train,0,0,0,0,0,0,0,0,0,56,C10H16,136.125200512,120.10999999999997,16.127999999999993,0.0,0.0,10,16,0,0,0.8816189315756248,0.11838106842437494,0.0,0.0,0,0,0,0,train
3-[2-(ethylamino)-1-hydroxyethyl]phenol,CCNCC(O)c1cccc(O)c1,-3.4541026398000003,train,TOX25322,0,train,0,0,0,2,0,0,1,0,0,72,C10H15NO2,181.11027872,120.10999999999997,15.119999999999994,14.007,31.998,10,15,1,2,0.6627307087483101,0.08342759400777992,0.0772863961155406,0.17655530112836926,3,3,0,1,train
"2,4-dichloro-1-(chloromethyl)benzene",ClCc1ccc(Cl)cc1Cl,-3.5129421932,train,TOX25005,0,train,0,0,0,0,0,3,0,0,0,54,C7H5Cl3,193.9456832,84.07699999999998,5.04,0.0,0.0,7,5,0,0,0.4301141828152816,0.025783216353925803,0.0,0.0,0,0,0,0,train
"(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane",C=C1CCC2CC1C2(C)C,-4.2923134549,train,TOX7049,0,train,0,0,0,0,0,0,0,0,0,56,C10H16,136.125200512,120.10999999999997,16.127999999999993,0.0,0.0,10,16,0,0,0.881618931575625,0.11838106842437496,0.0,0.0,0,0,0,2,train
hydroxylamine,NO,-0.763033718,train,TOX5425,0,train,0,0,0,0,0,0,1,1,0,14,H3NO,33.021463716,0.0,3.024,14.007,15.999,0,3,1,1,0.0,0.09155313351498637,0.4240690281562216,0.484377838328792,2,2,0,0,train
1-tert-butyl-4-methylbenzene,Cc1ccc(C(C)(C)C)cc1,-4.4720217682,train,TOX4704,0,train,0,0,0,0,0,0,0,0,0,60,C11H16,148.125200512,132.12099999999998,16.127999999999993,0.0,0.0,11,16,0,0,0.8912100587525039,0.1087899412474957,0.0,0.0,0,0,0,0,train
2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane,C1CC(COCC2CO2)CCC1COCC1CO1,-1.8357972344,train,TOX24805,0,test,0,0,4,0,0,0,0,0,0,104,C14H24O4,256.167459248,168.15399999999997,24.191999999999986,0.0,63.996,14,24,0,4,0.6559752206037248,0.09437392233812639,0.0,0.24965085705814896,4,0,0,2,train
"3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate",O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,-5.1231687481,train,TOX24728,0,test,0,4,4,0,4,0,0,0,0,168,C17H28O8S4,488.0667018559999,204.18699999999995,28.223999999999982,0.0,127.99199999999999,17,28,0,8,0.41784145161059244,0.05775665017977323,0.0,0.26191855051762825,12,4,2,0,train
"4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol",Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O,-4.952868802799999,train,TOX27949,0,valid,0,0,0,2,0,0,0,0,0,112,C19H24O2,284.177630008,228.20899999999995,24.191999999999986,0.0,31.998,19,24,0,2,0.8024254656310322,0.08506359023765901,0.0,0.11251094413130848,2,2,0,0,train
Prednisolone,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,-3.1784471289,train,TOX1184,0,test,0,2,0,3,0,0,0,0,2,142,C21H28O5,360.1936739959999,252.23099999999994,28.223999999999982,0.0,79.995,21,28,0,5,0.6997669579692045,0.07830212234706607,0.0,0.22193091968372855,5,3,0,7,train
2-phenoxyethyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCOc1ccccc1,-2.9526471698,train,TOX24773,0,train,0,1,2,0,0,0,0,0,0,80,C12H14O3,206.094294308,144.13199999999998,14.111999999999995,0.0,47.997,12,14,0,3,0.6988523135555005,0.06842480399144688,0.0,0.23272288245305248,3,0,0,0,train
"5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole",CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,-4.1510889183,train,TOX1166,0,train,0,0,5,0,0,0,0,0,0,136,C19H30O5,338.2093240599999,228.20899999999995,30.23999999999998,0.0,79.995,19,30,0,5,0.6742888040562097,0.08935008450437877,0.0,0.23636111143941088,5,0,0,0,train
(2-phenoxyethoxy)benzene,c1ccc(OCCOc2ccccc2)cc1,-3.9885265275,train,TOX6706,0,test,0,0,2,0,0,0,0,0,0,82,C14H14O2,214.099379688,168.15399999999997,14.111999999999995,0.0,31.998,14,14,0,2,0.7847981928835452,0.06586267408430717,0.0,0.14933913303214724,2,0,0,0,train
2-propylpentanoic acid,CCCC(CCC)C(=O)O,-1.8579774272,train,TOX3733,0,valid,1,1,0,1,0,0,0,0,0,60,C8H16O2,144.115029752,96.08799999999998,16.127999999999993,0.0,31.998,8,16,0,2,0.6662876003716698,0.11183380254344234,0.0,0.22187859708488775,2,1,0,0,train
"(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene",CC1=CC[C@H]2C[C@@H]1C2(C)C,-4.7725704235,train,TOX9290,0,train,0,0,0,0,0,0,0,0,0,56,C10H16,136.125200512,120.10999999999997,16.127999999999993,0.0,0.0,10,16,0,0,0.8816189315756248,0.11838106842437494,0.0,0.0,0,0,0,2,train
trimethyl[(trimethylsilyl)oxy]silane,C[Si](C)(C)O[Si](C)(C)C,-4.909505216,train,TOX6769,0,train,0,0,0,0,0,0,0,0,0,56,C6H18OSi2,162.089618256,72.06599999999999,18.14399999999999,0.0,15.999,6,18,0,1,0.44380808099469765,0.11173721063424905,0.0,0.09852753708869882,1,0,0,0,train
2H-chromen-2-one,O=c1ccc2ccccc2o1,-1.8860303607,train,TOX348,0,valid,0,0,0,0,0,0,0,0,0,54,C9H6O2,146.036779432,108.09899999999998,6.048,0.0,31.998,9,6,0,2,0.7396695063122241,0.0413835574258442,0.0,0.21894693626193168,2,0,0,0,train
1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene,C=C(C)C1CC=C(C)CC1,-3.8464965295,train,TOX9612,0,valid,0,0,0,0,0,0,0,0,0,56,C10H16,136.125200512,120.10999999999997,16.127999999999993,0.0,0.0,10,16,0,0,0.881618931575625,0.11838106842437496,0.0,0.0,0,0,0,1,train
diphenyl carbonate,O=C(Oc1ccccc1)Oc1ccccc1,-4.2169166627,train,TOX540,0,test,0,1,2,0,0,0,0,0,0,80,C13H10O3,214.06299418,156.14299999999997,10.079999999999998,0.0,47.997,13,10,0,3,0.7288908598636915,0.047054430025207726,0.0,0.22405471011110076,3,0,0,0,train
"1,2-dibutyl benzene-1,2-dicarboxylate",CCCCOC(=O)c1ccccc1C(=O)OCCCC,-4.3876832538,train,TOX1781,0,train,0,2,2,0,0,0,0,0,0,110,C16H22O4,278.151809184,192.17599999999996,22.175999999999988,0.0,63.996,16,22,0,4,0.690416313391869,0.07967005331455583,0.0,0.22991363329357495,4,0,0,0,train
"dihydro-3-(tetrapropenyl)furan-2,5-dione",C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O,-4.4255032449,train,TOX7905,0,train,0,2,1,0,0,0,0,0,0,108,C16H26O3,266.188194692,192.17599999999996,26.207999999999984,0.0,47.997,16,26,0,3,0.7214328349244127,0.09838539535477375,0.0,0.18018176972081343,3,0,0,3,train
"1,1':4',1''-terphenyl",c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,-6.183335848,train,TOX7888,1,train,0,0,0,0,0,0,0,0,0,86,C18H14,230.109550448,216.19799999999995,14.111999999999995,0.0,0.0,18,14,0,0,0.9387260648690893,0.061273935130910485,0.0,0.0,0,0,1,0,train
1-(4-hydroxyphenyl)ethan-1-one,CC(=O)c1ccc(O)cc1,-1.1383824511,train,TOX9133,0,valid,0,1,0,1,0,0,0,0,1,52,C8H8O2,136.052429496,96.08799999999998,8.064,0.0,31.998,8,8,0,2,0.7057510099155343,0.05922879177377893,0.0,0.2350201983106868,2,1,0,0,train
2-amino-4-nitrophenol,Nc1cc([N+](=O)[O-])ccc1O,-2.2056018566,train,TOX62,0,train,0,0,0,1,0,0,1,1,0,58,C6H6N2O3,154.037842052,72.06599999999999,6.048,28.014,47.997,6,6,2,3,0.46758150851581504,0.03924087591240876,0.18176155717761558,0.3114160583941606,4,2,0,0,train
2-ethyl-3-hydroxy-4H-pyran-4-one,CCc1occc(=O)c1O,-1.1759580204,train,TOX21516,0,train,0,0,0,1,0,0,0,0,0,54,C7H8O3,140.047344116,84.07699999999998,8.064,0.0,47.997,7,8,0,3,0.5999586122250924,0.057543278768071485,0.0,0.3424981090068362,3,1,0,0,train
methyl 2-phenylacetate,COC(=O)Cc1ccccc1,-2.2114017234,train,TOX24352,0,train,0,1,1,0,0,0,0,0,0,58,C9H10O2,150.06807956,108.09899999999998,10.079999999999998,0.0,31.998,9,10,0,2,0.719810623464312,0.06712079745899838,0.0,0.21306857907668952,2,0,0,0,train
1-chloro-2-methyl-3-nitrobenzene,Cc1c(Cl)cccc1[N+](=O)[O-],-3.2706864295,train,TOX21263,0,train,0,0,0,0,0,1,0,0,0,58,C7H6ClNO2,171.008706112,84.07699999999998,6.048,14.007,31.998,7,6,1,2,0.49000775135065827,0.03524824720397709,0.08163396140643304,0.18648700628850182,2,0,0,0,train
2-ethylhexyl prop-2-enoate,C=CC(=O)OCC(CC)CCCC,-4.2832046138,train,TOX5297,0,train,0,1,1,0,0,0,0,0,0,76,C11H20O2,184.14632988,132.12099999999998,20.15999999999999,0.0,31.998,11,20,0,2,0.7169617807780595,0.1093993347044427,0.0,0.17363888451749798,2,0,0,1,train
3-(trimethoxysilyl)propyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCC[Si](OC)(OC)OC,-3.4779807224,train,TOX9237,0,train,0,1,1,0,0,0,0,0,0,94,C10H20O5Si,248.10800027000002,120.10999999999997,20.15999999999999,0.0,79.995,10,20,0,5,0.4836300236359024,0.08117543315710424,0.0,0.3221046019544919,5,0,0,0,train
"Dodecan-1-ol, ethoxylated",CCCCCCCCCCCCOCCO,-1.4593774078,train,TOX5218,0,train,0,0,1,1,0,0,0,0,0,98,C14H30O2,230.2245802,168.15399999999997,30.23999999999998,0.0,31.998,14,30,0,2,0.729860411819855,0.1312545574499114,0.0,0.13888503073023373,2,1,0,0,train
"1,3-diethyl-1,3-diphenylurea",CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,-3.5256277962,train,TOX5040,0,train,0,1,0,0,0,0,0,0,0,104,C17H20N2O,268.15756326,204.18699999999995,20.15999999999999,28.014,15.999,17,20,2,1,0.7608697272320761,0.07512296914592334,0.10438962587568937,0.059617677746310924,1,0,0,0,train
butyl 2-aminobenzoate,CCCCOC(=O)c1ccccc1N,-3.3830205262,train,TOX4683,0,train,0,1,1,0,0,0,1,1,0,76,C11H15NO2,193.11027872,132.12099999999998,15.119999999999994,14.007,31.998,11,15,1,2,0.683693323535804,0.07824224046034586,0.07248274220423709,0.16558169379961296,3,1,0,0,train
benzyl 2-hydroxybenzoate,O=C(OCc1ccccc1)c1ccccc1O,-4.4139224059,train,TOX4598,0,test,0,1,1,1,0,0,0,0,0,86,C14H12O3,228.078644244,168.15399999999997,12.095999999999997,0.0,47.997,14,12,0,3,0.7367194311425779,0.052995220090515965,0.0,0.21028534876690605,3,1,0,0,train
tetrabutylstannane,CCCC[Sn](CCCC)(CCCC)CCCC,-4.596065772,train,TOX2153,0,train,0,0,0,0,0,0,0,0,0,104,C16H36Sn,348.183895852,192.17599999999996,36.28799999999999,0.0,0.0,16,36,0,0,0.5535421617339954,0.10452365521710945,0.0,0.0,0,0,1,0,train
cadmium,[Cd+2],-4.1112934221,train,TOX226,1,train,0,0,0,0,0,0,0,0,0,0,Cd+2,113.90226134017999,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0,0,train
ethanol,CCO,1.2336682179,train,TOX584,0,test,0,0,0,1,0,0,0,0,0,20,C2H6O,46.041864812,24.022,6.048,0.0,15.999,2,6,0,1,0.5214352384466777,0.1312813388612733,0.0,0.34728342269204887,1,1,0,0,train
"1,4-dimethoxybenzene",COc1ccc(OC)cc1,-2.2455315279,train,TOX2014,0,train,0,0,2,0,0,0,0,0,0,54,C8H10O2,138.06807956,96.08799999999998,10.079999999999998,0.0,31.998,8,10,0,2,0.6954532953114368,0.07295571993109737,0.0,0.23159098475746567,2,0,0,0,train
"2,3,5-trimethylphenol",Cc1cc(C)c(C)c(O)c1,-2.2522030039,train,TOX27184,0,valid,0,0,0,1,0,0,0,0,0,54,C9H12O,136.088815004,108.09899999999998,12.095999999999997,0.0,15.999,9,12,0,1,0.7937133794440283,0.08881448521961319,0.0,0.11747213533635845,1,1,0,0,train
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one,CC(C)(O)C(=O)c1ccc(OCCO)cc1,-1.4699304792,train,TOX24777,0,train,0,1,1,2,0,0,0,0,1,88,C12H16O4,224.104858992,144.13199999999998,16.127999999999993,0.0,63.996,12,16,0,4,0.6427119006849314,0.07191780821917806,0.0,0.28537029109589046,4,2,0,0,train
"1,4-dioxacyclohexadecane-5,16-dione",O=C1CCCCCCCCCCC(=O)OCCO1,-3.533758505,train,TOX24568,0,test,0,2,2,0,0,0,0,0,0,104,C14H24O4,256.167459248,168.15399999999997,24.191999999999986,0.0,63.996,14,24,0,4,0.6559752206037248,0.09437392233812639,0.0,0.24965085705814896,4,0,0,0,train
"2,6-dimethylheptan-2-ol",CC(C)CCCC(C)(C)O,-2.2869836341,train,TOX21424,0,test,0,0,0,1,0,0,0,0,0,62,C9H20O,144.15141526,108.09899999999998,20.15999999999999,0.0,15.999,9,20,0,1,0.7493449236784093,0.13974961527263643,0.0,0.11090546104895395,1,1,0,0,train
benzyl propanoate,CCC(=O)OCc1ccccc1,-2.344979827,train,TOX24791,0,test,0,1,1,0,0,0,0,0,0,64,C10H12O2,164.083729624,120.10999999999997,12.095999999999997,0.0,31.998,10,12,0,2,0.7314681737351098,0.07366446615185986,0.0,0.19486736011303013,2,0,0,0,train
2-chloro-6-(trichloromethyl)pyridine,Clc1cccc(C(Cl)(Cl)Cl)n1,-3.506108364,train,TOX4216,0,train,0,0,0,0,0,4,0,0,0,60,C6H3Cl4N,228.901959816,72.06599999999999,3.024,14.007,0.0,6,3,1,0,0.31209697326652486,0.013096068148058327,0.06066026010246461,0.0,1,0,0,0,train
3-hydroxynaphthalene-2-carboxylic acid,O=C(O)c1cc2ccccc2cc1O,-3.4172455835,train,TOX6560,0,valid,1,1,0,2,0,0,0,0,0,70,C11H8O3,188.047344116,132.12099999999998,8.064,0.0,47.997,11,8,0,3,0.7020915921820364,0.042852132510016905,0.0,0.25505627530794656,3,2,0,0,train
tributyl[(tributylstannyl)oxy]stannane,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,-3.9228515135,train,TOX166,0,test,0,0,0,0,0,0,0,0,0,164,C24H54OSn2,598.2218557479999,288.264,54.43200000000004,0.0,15.999,24,54,0,1,0.4835695006181673,0.09131093392740022,0.0,0.026838691062325015,1,0,2,0,train
"Hydrocarbons, C5-rich",CCCCC,-3.006984006,train,TOX5846,0,train,0,0,0,0,0,0,0,0,0,32,C5H12,72.093900384,60.05499999999999,12.095999999999997,0.0,0.0,5,12,0,0,0.832351595958476,0.16764840404152398,0.0,0.0,0,0,0,0,train
"3,4-dimethylbenzaldehyde",Cc1ccc(C=O)cc1C,-2.277035079,train,TOX21626,0,train,0,1,0,0,0,0,0,0,0,52,C9H10O,134.07316494,108.09899999999998,10.079999999999998,0.0,15.999,9,10,0,1,0.8056387783392208,0.07512408889683851,0.0,0.11923713276394045,1,0,0,0,train
2-(2-methylbutan-2-yl)cyclohexyl acetate,CCC(C)(C)C1CCCCC1OC(C)=O,-4.4462039036,train,TOX24573,0,valid,0,1,1,0,0,0,0,0,0,88,C13H24O2,212.177630008,156.14299999999997,24.191999999999986,0.0,31.998,13,24,0,2,0.7353685013634244,0.11393424479473276,0.0,0.1506972538418428,2,0,0,2,train
"4-(2,4,4-trimethylpentan-2-yl)phenol",CC(C)(C)CC(C)(C)c1ccc(O)cc1,-4.4694622333,train,TOX2360,0,train,0,0,0,1,0,0,0,0,0,84,C14H22O,206.167065324,168.15399999999997,22.175999999999988,0.0,15.999,14,22,0,1,0.8149799591913883,0.10747883235027547,0.0,0.07754120845833595,1,1,0,0,train
"1,2-dimethoxybenzene",COc1ccccc1OC,-1.3149750669,train,TOX27065,0,train,0,0,2,0,0,0,0,0,0,54,C8H10O2,138.06807956,96.08799999999998,10.079999999999998,0.0,31.998,8,10,0,2,0.695453295311437,0.07295571993109738,0.0,0.23159098475746573,2,0,0,0,train
tris(2-butoxyethyl) phosphate,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,-2.7785623319,train,TOX1758,0,valid,0,0,3,0,0,0,0,0,0,158,C18H39O7P,398.243340218,216.19799999999995,39.312,0.0,111.993,18,39,0,7,0.5425608002469398,0.0986556313162365,0.0,0.28105260780421437,7,0,0,0,train
1-chloro-2-nitro-4-(trifluoromethyl)benzene,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl,-2.5337046723,train,TOX4799,0,valid,0,0,0,0,0,4,0,0,0,76,C7H3ClF3NO2,224.980440676,84.07699999999998,3.024,14.007,31.998,7,3,1,2,0.37275939579610995,0.013407048454243571,0.06210070360403098,0.14186466152079555,2,0,0,0,train
Betamethasone,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,-3.7709815003,train,TOX2667,0,train,0,2,0,3,0,1,0,0,2,154,C22H29FO5,392.19990224799994,264.24199999999996,29.23199999999998,0.0,79.995,22,29,0,5,0.6732846328481116,0.07448269536037416,0.0,0.20382605416506347,5,3,0,8,train
"3,7-dimethylnona-1,6-dien-3-ol",C=CC(C)(O)CC/C=C(\C)CC,-2.4091286640000003,train,TOX27415,0,train,0,0,0,1,0,0,0,0,0,70,C11H20O,168.15141526,132.12099999999998,20.15999999999999,0.0,15.999,11,20,0,1,0.785125980508676,0.11980033277870213,0.0,0.09507368671262184,1,1,0,1,train
"1,2-diethoxybenzene",CCOc1ccccc1OCC,-2.41045076,train,TOX18798,0,train,0,0,2,0,0,0,0,0,0,66,C10H14O2,166.099379688,120.10999999999997,14.111999999999995,0.0,31.998,10,14,0,2,0.7225965587775238,0.08489953074238961,0.0,0.1925039104800867,2,0,0,0,train
"2-methylbuta-1,3-diene",C=CC(=C)C,-2.0257332357,train,TOX761,0,test,0,0,0,0,0,0,0,0,0,28,C5H8,68.062600256,60.05499999999999,8.064,0.0,0.0,5,8,0,0,0.8816189315756249,0.11838106842437499,0.0,0.0,0,0,0,0,train
"3,7-dimethyloctan-1-ol",CC(C)CCCC(C)CCO,-3.3932597866000003,train,TOX24360,0,valid,0,0,0,1,0,0,0,0,0,68,C10H22O,158.167065324,120.10999999999997,22.175999999999988,0.0,15.999,10,22,0,1,0.7588211138136903,0.14010171526044785,0.0,0.10107717092586159,1,1,0,1,train
1-phenylethan-1-one,CC(=O)c1ccccc1,-1.2803868403,train,TOX1828,0,valid,0,1,0,0,0,0,0,0,1,46,C8H8O,120.057514876,96.08799999999998,8.064,0.0,15.999,8,8,0,1,0.7997270101788584,0.06711554627094242,0.0,0.1331574435501994,1,0,0,0,train
"2,4-dichloroaniline",Nc1ccc(Cl)cc1Cl,-2.4171742578,train,TOX4966,0,train,0,0,0,0,0,2,1,1,0,48,C6H5Cl2N,160.97990452,72.06599999999999,5.04,14.007,0.0,6,5,1,0,0.4447996839876804,0.03110746270499139,0.08645282343428856,0.0,1,1,0,0,train
4-[4-(hydrazinesulfonyl)phenoxy]benzene-1-sulfonohydrazide,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1,-3.7584891954,train,TOX6499,0,test,0,0,1,0,0,0,4,2,0,124,C12H14N4O5S2,358.040561548,144.13199999999998,14.111999999999995,56.028,79.995,12,14,4,5,0.40215289577875046,0.03937489013702527,0.15632768881783252,0.22319971205437483,7,4,0,0,train
"(6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,-2.6489777217,train,TOX25342,0,valid,1,3,1,1,0,0,1,1,0,98,C10H12N2O5S,272.046692484,120.10999999999997,12.095999999999997,28.014,79.995,10,12,2,5,0.44112354103466245,0.04442453045004809,0.10288597850757669,0.29379466876253296,7,2,0,2,train
decanoic acid,CCCCCCCCCC(=O)O,-3.4452161366000005,train,TOX1554,0,train,1,1,0,1,0,0,0,0,0,72,C10H20O2,172.14632988,120.10999999999997,20.15999999999999,0.0,31.998,10,20,0,2,0.6972275756379593,0.11702695799568108,0.0,0.1857454663663594,2,1,0,0,train
(4-methoxyphenyl)methyl acetate,COc1ccc(COC(C)=O)cc1,-2.4740066421,train,TOX24770,0,train,0,1,2,0,0,0,0,0,0,70,C10H12O3,180.078644244,120.10999999999997,12.095999999999997,0.0,47.997,10,12,0,3,0.6665260844714015,0.06712429870756867,0.0,0.2663496168210296,3,0,0,0,train
(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene,C=C(C)[C@H]1CC=C(C)CC1,-4.346837785,train,TOX778,0,test,0,0,0,0,0,0,0,0,0,56,C10H16,136.125200512,120.10999999999997,16.127999999999993,0.0,0.0,10,16,0,0,0.881618931575625,0.11838106842437496,0.0,0.0,0,0,0,1,train
"2,3-dihydroxypropyl laurate",CCCCCCCCCCCC(=O)OCC(O)CO,-4.6602344394,train,TOX21275,0,valid,0,1,1,2,0,0,0,0,0,114,C15H30O4,274.21440944,180.16499999999996,30.23999999999998,0.0,63.996,15,30,0,4,0.656575595569987,0.11020368001574334,0.0,0.23322072441426966,4,2,0,1,train
2-benzoyl-5-methoxyphenol,COc1ccc(C(=O)c2ccccc2)c(O)c1,-4.5802538276,train,TOX2405,0,train,0,1,1,1,0,0,0,0,1,86,C14H12O3,228.078644244,168.15399999999997,12.095999999999997,0.0,47.997,14,12,0,3,0.7367194311425778,0.05299522009051596,0.0,0.21028534876690602,3,1,0,0,train
Desipramine,CNCCCN1c2ccccc2CCc2ccccc21,-3.6576170412,train,TOX26942,0,train,0,0,0,0,0,0,1,0,0,104,C18H22N2,266.178298704,216.19799999999995,22.175999999999988,28.014,0.0,18,22,2,0,0.8115906121897382,0.08324699310779761,0.10516239470246408,0.0,2,1,0,0,train
"1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one",CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,-3.7030926455,train,TOX26555,0,train,0,1,1,0,0,1,0,0,1,106,C15H17ClN2O2,292.097855464,180.16499999999996,17.135999999999992,28.014,31.998,15,17,2,2,0.6153890820655402,0.05853138684136816,0.09568734074311908,0.10929547830007583,4,0,0,1,train
4-formyl-2-methoxyphenyl 2-methylpropanoate,COc1cc(C=O)ccc1OC(=O)C(C)C,-2.5886676064,train,TOX27201,0,test,0,2,2,0,0,0,0,0,0,86,C12H14O4,222.089208928,144.13199999999998,14.111999999999995,0.0,63.996,12,14,0,4,0.6485421166306696,0.06349892008639307,0.0,0.28795896328293746,4,0,0,0,train
urea,NC(N)=O,0.9578400994,train,TOX1426,0,test,0,1,0,0,0,0,0,2,0,24,CH4N2O,60.032362748,12.011,4.032,28.014,15.999,1,4,2,1,0.1999966697748768,0.06713733848408153,0.46646463300919144,0.2664013587318503,1,2,0,0,train
"2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde",CC1=C(C=O)C(C)(C)CC=C1,-2.4650077569,train,TOX29357,0,train,0,1,0,0,0,0,0,0,0,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.799555321825843,0.09394159272005907,0.0,0.10650308545409763,1,0,0,0,train
"2,6-di-tert-butyl-4-[(dimethylamino)methyl]phenol",CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,-2.7113870277,train,TOX24997,0,test,0,0,0,1,0,0,0,0,0,108,C17H29NO,263.224914548,204.18699999999995,29.23199999999998,14.007,15.999,17,29,1,1,0.7751238492929676,0.11096896649900347,0.05317262978077252,0.060734554427256345,2,1,0,0,train
5-methyl-2-(propan-2-yl)cyclohexan-1-ol,CC1CCC(C(C)C)C(O)C1,-2.4880091207,train,TOX805,0,test,0,0,0,1,0,0,0,0,0,66,C10H20O,156.15141526,120.10999999999997,20.15999999999999,0.0,15.999,10,20,0,1,0.7686105369587057,0.1290083125891891,0.0,0.10238115045210504,1,1,0,3,train
"1-N-phenylbenzene-1,4-diamine",Nc1ccc(Nc2ccccc2)cc1,-2.5631304762,train,TOX5895,0,train,0,0,0,0,0,0,2,1,0,70,C12H12N2,184.100048384,144.13199999999998,12.095999999999997,28.014,0.0,12,12,2,0,0.7822971960790697,0.06565278275311816,0.15205002116781188,0.0,2,2,0,0,train
pyridine-3-carboxamide,NC(=O)c1cccnc1,0.6121583154,train,TOX929,0,train,0,1,0,0,0,0,0,1,0,46,C6H6N2O,122.048012812,72.06599999999999,6.048,28.014,15.999,6,6,2,1,0.5900906433466802,0.049522218674003304,0.22938416566361253,0.13100297231570418,2,1,0,0,train
"2,2-bis[(prop-2-enoyloxy)methyl]butyl prop-2-enoate",C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C,-2.772789495,train,TOX7773,1,train,0,3,3,0,0,0,0,0,0,116,C15H20O6,296.12598836,180.16499999999996,20.15999999999999,0.0,95.994,15,20,0,6,0.6080102862118189,0.06803478683445877,0.0,0.32395492695372213,6,0,0,0,train
"2,6-dimethylheptan-4-one",CC(C)CC(=O)CC(C)C,-2.4540578458,train,TOX5080,0,train,0,1,0,0,0,0,0,0,1,60,C9H18O,142.135765196,108.09899999999998,18.14399999999999,0.0,15.999,9,18,0,1,0.7599654110600244,0.1275572615683131,0.0,0.11247732737166238,1,0,0,0,train
7-amino-4-hydroxynaphthalene-2-sulfonic acid,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,-2.6798855726,train,TOX6520,0,train,0,0,0,1,0,0,1,1,0,84,C10H9NO4S,239.025228768,120.10999999999997,9.072,14.007,63.996,10,9,1,4,0.5020229715948037,0.03791817832243827,0.058544965141357236,0.26748365739889324,5,3,0,0,train
undecan-1-ol,CCCCCCCCCCCO,-4.4804406676,train,TOX6915,0,valid,0,0,0,1,0,0,0,0,0,74,C11H24O,172.182715388,132.12099999999998,24.191999999999986,0.0,15.999,11,24,0,1,0.7667544918519894,0.14039649008774774,0.0,0.09284901806026279,1,1,0,0,train
"2-quinolin-2-yl-1H-indene-1,3(2H)-dione",O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,-4.7011861265,train,TOX4906,1,train,0,2,0,0,0,0,0,0,2,100,C18H11NO2,273.07897859200006,216.19799999999995,11.087999999999997,14.007,31.998,18,11,1,2,0.7910908152848062,0.0405721373920107,0.05125305992513474,0.11708398739804823,3,0,0,0,train
tert-butoxy 2-ethylhexyl carbonate,CCCCC(CC)COC(=O)OOC(C)(C)C,-4.6599585126,train,TOX24921,0,train,0,1,1,0,0,0,0,0,0,102,C13H26O4,246.183109312,156.14299999999997,26.207999999999984,0.0,63.996,13,26,0,4,0.6338335762156633,0.10638651982772264,0.0,0.2597799039566141,4,0,0,1,train
"3,3,5-trimethylcyclohexyl 2-methylprop-2-enoate",C=C(C)C(=O)OC1CC(C)CC(C)(C)C1,-4.5985985087,train,TOX24990,0,valid,0,1,1,0,0,0,0,0,0,86,C13H22O2,210.161979944,156.14299999999997,22.175999999999988,0.0,31.998,13,22,0,2,0.7424173984984572,0.10544083454975108,0.0,0.15214176695179188,2,0,0,2,train
"1,3,5-trimethylbenzene",Cc1cc(C)cc(C)c1,-3.382657059,train,TOX6797,0,train,0,0,0,0,0,0,0,0,0,48,C9H12,120.093900384,108.09899999999998,12.095999999999997,0.0,0.0,9,12,0,0,0.8993635342568326,0.10063646574316734,0.0,0.0,0,0,0,0,train
3-methylbutyl 3-methylbutanoate,CC(C)CCOC(=O)CC(C)C,-3.5540595352999995,train,TOX24757,0,valid,0,1,1,0,0,0,0,0,0,72,C10H20O2,172.14632988,120.10999999999997,20.15999999999999,0.0,31.998,10,20,0,2,0.6972275756379595,0.11702695799568111,0.0,0.18574546636635944,2,0,0,0,train
2-propylheptan-1-ol,CCCCCC(CO)CCC,-3.5181985232,train,TOX9302,0,train,0,0,0,1,0,0,0,0,0,68,C10H22O,158.167065324,120.10999999999997,22.175999999999988,0.0,15.999,10,22,0,1,0.7588211138136904,0.14010171526044787,0.0,0.1010771709258616,1,1,0,1,train
methyl nicotinate,COC(=O)c1cccnc1,-0.4595508588,train,TOX24471,0,train,0,1,1,0,0,0,0,0,0,52,C7H7NO2,137.047678464,84.07699999999998,7.056,14.007,31.998,7,7,1,2,0.6130831716956641,0.05145182225203809,0.10213799238723037,0.2333270136650673,3,0,0,0,train
4-tert-butylbenzoic acid,CC(C)(C)c1ccc(C(=O)O)cc1,-3.5779623367,train,TOX20703,0,train,1,1,0,1,0,0,0,0,0,70,C11H14O2,178.099379688,132.12099999999998,14.111999999999995,0.0,31.998,11,14,0,2,0.7412907967749717,0.07917814521603983,0.0,0.17953105800898836,2,1,0,0,train
"2,3-dimethylphenol",Cc1cccc(O)c1C,-1.4241960776,train,TOX5143,0,test,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.786529913970221,0.08251000679397873,0.0,0.1309600792358002,1,1,0,0,train
5-chloro-7-iodoquinolin-8-ol,Oc1c(I)cc(Cl)c2cccnc12,-1.8222562261,train,TOX2837,0,train,0,0,0,1,0,2,0,0,0,66,C9H5ClINO,304.9104394600001,108.09899999999998,5.04,14.007,15.999,9,5,1,1,0.35384056405522707,0.01649743700532239,0.04584912701062513,0.052369542588919224,2,1,0,0,train
2-methyl-4-phenylbutan-2-ol,CC(C)(O)CCc1ccccc1,-1.5556396769999998,train,TOX1851,0,test,0,0,0,1,0,0,0,0,0,66,C11H16O,164.120115132,132.12099999999998,16.127999999999993,0.0,15.999,11,16,0,1,0.8043994447420971,0.09819297647459933,0.0,0.09740757878330329,1,1,0,0,train
1-benzoylcyclohexan-1-ol,O=C(c1ccccc1)C1(O)CCCCC1,-2.6647801935,train,TOX24748,0,train,0,1,0,1,0,0,0,0,1,80,C13H16O2,204.115029752,156.14299999999997,16.127999999999993,0.0,31.998,13,16,0,2,0.7643989053649846,0.07895471167920731,0.0,0.15664638295580835,2,1,0,0,train
"2,4,6-trichloro-1,3,5-triazine",Clc1nc(Cl)nc(Cl)n1,-2.6223388564,train,TOX6799,0,train,0,0,0,0,0,3,0,0,0,48,C3Cl3N3,182.91578004,36.033,0.0,42.021,0.0,3,0,3,0,0.1953929495209123,0.0,0.22786354541165751,0.0,3,0,0,0,train
"4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one",CC(=O)CCC1=C(C)CCCC1(C)C,-3.6550445763,train,TOX27200,0,train,0,1,0,0,0,0,0,0,1,80,C13H22O,194.167065324,156.14299999999997,22.175999999999988,0.0,15.999,13,22,0,1,0.80354367583034,0.11412221204417497,0.0,0.08233411212548505,1,0,0,0,train
hexan-1-ol,CCCCCCO,-1.382910122,train,TOX1931,0,train,0,0,0,1,0,0,0,0,0,44,C6H14O,102.104465068,72.06599999999999,14.111999999999995,0.0,15.999,6,14,0,1,0.70530549928066,0.13811327402448687,0.0,0.15658122669485305,1,1,0,0,train
5-methyl-2-(propan-2-yl)cyclohexan-1-ol,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,-2.5706235426,train,TOX2180,0,train,0,0,0,1,0,0,0,0,0,66,C10H20O,156.15141526,120.10999999999997,20.15999999999999,0.0,15.999,10,20,0,1,0.7686105369587056,0.12900831258918907,0.0,0.10238115045210502,1,1,0,3,train
dibenzylamine,c1ccc(CNCc2ccccc2)cc1,-2.6876302374,train,TOX24355,0,test,0,0,0,0,0,0,1,0,0,76,C14H15N,197.12044948,168.15399999999997,15.119999999999994,14.007,0.0,14,15,1,0,0.8523578043501399,0.07664194727317883,0.07100024837668097,0.0,1,1,0,0,train
"1,2-dimethyl benzene-1,2-dicarboxylate",COC(=O)c1ccccc1C(=O)OC,-1.6861579246,train,TOX2455,0,train,0,2,2,0,0,0,0,0,0,74,C10H10O4,194.0579088,120.10999999999997,10.079999999999998,0.0,63.996,10,10,0,4,0.6185306870732185,0.05190899446922024,0.0,0.3295603184575614,4,0,0,0,train
6-heptyloxan-2-one,CCCCCC1CCCC(=O)O1,-1.6290322311,train,TOX24496,0,train,0,1,1,0,0,0,0,0,0,70,C10H18O2,170.130679816,120.10999999999997,18.14399999999999,0.0,31.998,10,18,0,2,0.7054836360218969,0.10657143528416696,0.0,0.1879449286939361,2,0,0,1,train
pentyl pentanoate,CCCCCOC(=O)CCCC,-3.6244813037,train,TOX22218,0,test,0,1,1,0,0,0,0,0,0,72,C10H20O2,172.14632988,120.10999999999997,20.15999999999999,0.0,31.998,10,20,0,2,0.6972275756379596,0.11702695799568112,0.0,0.18574546636635947,2,0,0,0,train
(3Z)-hex-3-en-1-yl benzoate,CC/C=C\CCOC(=O)c1ccccc1,-3.7048974167,train,TOX27554,0,train,0,1,1,0,0,0,0,0,0,80,C13H16O2,204.115029752,156.14299999999997,16.127999999999993,0.0,31.998,13,16,0,2,0.7643989053649841,0.07895471167920727,0.0,0.15664638295580824,2,0,0,0,train
8-ethylundecan-1-amine,CCCC(CC)CCCCCCCN,-3.6976259568,train,TOX9815,0,train,0,0,0,0,0,0,1,1,0,86,C13H29N,199.22999992799998,156.14299999999997,29.23199999999998,14.007,0.0,13,29,1,0,0.7831348868002127,0.14661303427591252,0.07025207892387479,0.0,1,1,0,1,train
dodecanedioic acid,O=C(O)CCCCCCCCCCC(=O)O,-3.7602414897,train,TOX7297,0,train,2,2,0,2,0,0,0,0,0,94,C12H22O4,230.151809184,144.13199999999998,22.175999999999988,0.0,63.996,12,22,0,4,0.6258336807002919,0.09629012088370151,0.0,0.27787619841600675,4,2,0,0,train
dodecanoic acid,CCCCCCCCCCCC(=O)O,-4.6195835711,train,TOX1590,0,test,1,1,0,1,0,0,0,0,0,84,C12H24O2,200.177630008,144.13199999999998,24.191999999999986,0.0,31.998,12,24,0,2,0.7195016024201036,0.1207655674364273,0.0,0.15973283014346903,2,1,0,0,train
2-ethylhexyl 2-sulfanylacetate,CCCCC(CC)COC(=O)CS,-4.635481621399999,train,TOX7656,0,test,0,1,1,0,1,0,0,0,0,78,C10H20O2S,204.11840088,120.10999999999997,20.15999999999999,0.0,31.998,10,20,0,2,0.5878092348349523,0.09866151173318322,0.0,0.15659578633126975,3,1,0,1,train
"2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane",C=C1C2CCC(C2)C1(C)C,-4.4715404278,train,TOX6488,0,train,0,0,0,0,0,0,0,0,0,56,C10H16,136.125200512,120.10999999999997,16.127999999999993,0.0,0.0,10,16,0,0,0.8816189315756248,0.11838106842437494,0.0,0.0,0,0,0,2,train
methyl decanoate,CCCCCCCCCC(=O)OC,-4.6267485225,train,TOX6842,0,test,0,1,1,0,0,0,0,0,0,78,C11H22O2,186.161979944,132.12099999999998,22.175999999999988,0.0,31.998,11,22,0,2,0.7092031455487264,0.11903701119192672,0.0,0.17175984325934676,2,0,0,0,train
"N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide",CCN(CC)C(=S)SSC(=S)N(CC)CC,-4.8603775493,train,TOX1322,1,test,0,0,0,0,0,0,0,0,0,94,C10H20N2S4,296.05093264,120.10999999999997,20.15999999999999,28.014,0.0,10,20,2,0,0.4050217162588684,0.06798133211038868,0.09446572607839432,0.0,4,0,0,0,train
Naphthalimide,O=C1NC(=O)c2cccc3cccc1c23,-4.6928315029,train,TOX24731,0,train,0,2,0,0,0,0,0,0,0,72,C12H7NO2,197.047678464,144.13199999999998,7.056,14.007,31.998,12,7,1,2,0.7309184403097473,0.03578220322222392,0.07103193318221235,0.16226742328581645,2,1,0,0,train
methyl 4-methylbenzoate,COC(=O)c1ccc(C)cc1,-2.5767203524,train,TOX5668,0,train,0,1,1,0,0,0,0,0,0,58,C9H10O2,150.06807956,108.09899999999998,10.079999999999998,0.0,31.998,9,10,0,2,0.719810623464312,0.06712079745899838,0.0,0.21306857907668952,2,0,0,0,train
4-(2-methylbutan-2-yl)cyclohexan-1-one,CCC(C)(C)C1CCC(=O)CC1,-2.6568927779,train,TOX27127,0,train,0,1,0,0,0,0,0,0,1,70,C11H20O,168.15141526,132.12099999999998,20.15999999999999,0.0,15.999,11,20,0,1,0.7851259805086762,0.11980033277870214,0.0,0.09507368671262185,1,0,0,0,train
decan-1-ol,CCCCCCCCCCO,-3.6312380365,train,TOX1946,0,train,0,0,0,1,0,0,0,0,0,68,C10H22O,158.167065324,120.10999999999997,22.175999999999988,0.0,15.999,10,22,0,1,0.7588211138136903,0.14010171526044785,0.0,0.10107717092586159,1,1,0,0,train
triphenylphosphine oxide,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,-2.8774727952,train,TOX2121,0,train,0,0,0,0,0,0,0,0,0,98,C18H15OP,278.08605173,216.19799999999995,15.119999999999994,0.0,15.999,18,15,0,1,0.7768774412395656,0.05433161690460703,0.0,0.057490181141323295,1,0,0,0,train
"2-chloro-1,4-dimethoxybenzene",COc1ccc(OC)c(Cl)c1,-2.6724024043,train,TOX21403,0,valid,0,0,2,0,0,1,0,0,0,60,C8H9ClO2,172.029107208,96.08799999999998,9.072,0.0,31.998,8,9,0,2,0.5566736766486492,0.05255748474894416,0.0,0.1853763665119836,2,0,0,0,train
"1,2,4-trichlorobenzene",Clc1ccc(Cl)c(Cl)c1,-3.7024520783,train,TOX1965,0,valid,0,0,0,0,0,3,0,0,0,48,C6H3Cl3,179.930033136,72.06599999999999,3.024,0.0,0.0,6,3,0,0,0.3971694525734503,0.01666583998809583,0.0,0.0,0,0,0,0,train
"1,4-dibromobutane",BrCCCCBr,-2.7902167817000003,train,TOX24364,0,train,0,0,0,0,0,2,0,0,0,38,C4H8Br2,213.899274456,48.044,8.064,0.0,0.0,4,8,0,0,0.22251245854869486,0.03734785750013894,0.0,0.0,0,0,0,0,train
"1,2,3,4-tetrahydronaphthalene",c1ccc2c(c1)CCCC2,-3.5673681389,train,TOX6118,0,train,0,0,0,0,0,0,0,0,0,52,C10H12,132.093900384,120.10999999999997,12.095999999999997,0.0,0.0,10,12,0,0,0.9085064217962875,0.09149357820371237,0.0,0.0,0,0,0,0,train
"1,6-dibutyl hexanedioate",CCCCOC(=O)CCCCC(=O)OCCCC,-3.8681538696,train,TOX1866,0,train,0,2,2,0,0,0,0,0,0,106,C14H26O4,258.183109312,168.15399999999997,26.207999999999984,0.0,63.996,14,26,0,4,0.6508565633733039,0.10144063663598571,0.0,0.24770279999071068,4,0,0,0,train
6-(prop-2-enoyloxy)hexyl prop-2-enoate,C=CC(=O)OCCCCCCOC(=O)C=C,-2.8193366955,train,TOX5401,1,train,0,2,2,0,0,0,0,0,0,90,C12H18O4,226.120509056,144.13199999999998,18.14399999999999,0.0,63.996,12,18,0,4,0.6369855748833263,0.08018667798048364,0.0,0.28282774713619013,4,0,0,0,train
"N,N-dimethyldecanamide",CCCCCCCCCC(=O)N(C)C,-2.7681111795,train,TOX7764,0,train,0,1,0,0,0,0,0,0,0,84,C12H25NO,199.19361442,144.13199999999998,25.199999999999985,14.007,15.999,12,25,1,1,0.7230533064443306,0.12641844505312577,0.07026758570869579,0.08026066279384764,1,0,0,0,train
"tris(prop-2-en-1-yloxy)-1,3,5-triazine",C=CCOc1nc(OCC=C)nc(OCC=C)n1,-2.8742257802,train,TOX17754,0,train,0,0,3,0,0,0,0,0,0,96,C12H15N3O3,249.11134134,144.13199999999998,15.119999999999994,42.021,47.997,12,15,3,3,0.5782163918642436,0.0606571187868576,0.16857624262847518,0.19255024672042365,6,0,0,0,train
1-chloro-4-(trifluoromethyl)benzene,FC(F)(F)c1ccc(Cl)cc1,-3.7276952246,train,TOX4821,0,train,0,0,0,0,0,4,0,0,0,60,C7H4ClF3,179.995362468,84.07699999999998,4.032,0.0,0.0,7,4,0,0,0.4656560845388688,0.0223310219544075,0.0,0.0,0,0,0,0,train
4-(4-hydroxyphenyl)phenol,Oc1ccc(-c2ccc(O)cc2)cc1,-3.7423730992,train,TOX9120,1,train,0,0,0,2,0,0,0,0,0,70,C12H10O2,186.06807956,144.13199999999998,10.079999999999998,0.0,31.998,12,10,0,2,0.7740293217335265,0.054132431126147885,0.0,0.17183824714032545,2,2,0,0,train
3-(4-tert-butylphenyl)-2-methylpropanal,CC(C=O)Cc1ccc(C(C)(C)C)cc1,-3.7917820609,train,TOX6500,0,train,0,1,0,0,0,0,0,0,0,82,C14H20O,204.15141526,168.15399999999997,20.15999999999999,0.0,15.999,14,20,0,1,0.8230215404795582,0.09867213540009687,0.0,0.07830632412034477,1,0,0,1,train
tert-butyl benzenecarboperoxoate,CC(C)(C)OOC(=O)c1ccccc1,-2.7764329492,train,TOX4699,0,train,0,1,0,0,0,0,0,0,0,76,C11H14O3,194.094294308,132.12099999999998,14.111999999999995,0.0,47.997,11,14,0,3,0.6802296246717807,0.07265612933120524,0.0,0.24711424599701381,3,0,0,0,train
"3,7-dimethyloctan-3-ol",CCC(C)(O)CCCC(C)C,-2.6942897822000003,train,TOX9110,0,train,0,0,0,1,0,0,0,0,0,68,C10H22O,158.167065324,120.10999999999997,22.175999999999988,0.0,15.999,10,22,0,1,0.7588211138136904,0.14010171526044787,0.0,0.1010771709258616,1,1,0,1,train
2-heptylcyclopentan-1-one,CCCCCCCC1CCCC1=O,-3.7694416506,train,TOX24547,0,train,0,1,0,0,0,0,0,0,1,76,C12H22O,182.167065324,144.13199999999998,22.175999999999988,0.0,15.999,12,22,0,1,0.7906004706346986,0.12164096825684144,0.0,0.08775856110845993,1,0,0,1,train
benzyl 2-phenylacetate,O=C(Cc1ccccc1)OCc1ccccc1,-3.8632748797000014,train,TOX4597,0,train,0,1,1,0,0,0,0,0,0,86,C15H14O2,226.099379688,180.16499999999996,14.111999999999995,0.0,31.998,15,14,0,2,0.7962214119986741,0.06236658932714616,0.0,0.14141199867417967,2,0,0,0,train
"N,N-dimethyl[(dimethylcarbamothioyl)sulfanyl]carbothioamide",CN(C)C(=S)SC(=S)N(C)C,-2.8302990647,train,TOX1333,1,train,0,0,0,0,0,0,0,0,0,64,C6H12N2S3,208.016261384,72.06599999999999,12.095999999999997,28.014,0.0,6,12,2,0,0.34584431103240754,0.05804863300652181,0.1344390215810766,0.0,3,0,0,0,train
thiophene,c1ccsc1,-1.4450110492,train,TOX6145,0,test,0,0,0,0,0,0,0,0,0,26,C4H4S,84.003371128,48.044,4.032,0.0,0.0,4,4,0,0,0.5709803548720631,0.04791842458671548,0.0,0.0,1,0,0,0,train
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,-2.8799222949,train,TOX182,0,train,0,0,0,2,0,0,0,0,0,88,C15H16O2,228.115029752,180.16499999999996,16.127999999999993,0.0,31.998,15,16,0,2,0.7891901126194198,0.07064667463894762,0.0,0.1401632127416324,2,2,0,0,train
"1,3-benzothiazole",c1ccc2scnc2c1,-1.6538265258000002,train,TOX4586,0,train,0,0,0,0,0,0,0,0,0,44,C7H5NS,135.01427016,84.07699999999998,5.04,14.007,0.0,7,5,1,0,0.6219127012892869,0.037280588204836124,0.10360896805260705,0.0,2,0,0,0,train
3-nitrobenzoic acid,O=C(O)c1cccc([N+](=O)[O-])c1,-1.7459071723,train,TOX5737,0,train,1,1,0,1,0,0,0,0,0,62,C7H5NO4,167.02185764,84.07699999999998,5.04,14.007,63.996,7,5,1,4,0.5030935854475825,0.030157970320727624,0.08381402584968886,0.38293441838200104,4,1,0,0,train
"2,4-dihydro-1H-3,1-benzoxazine-2,4-dione",O=c1[nH]c2ccccc2c(=O)o1,-2.7354179060000003,train,TOX6955,0,train,0,0,0,0,0,0,0,0,0,60,C8H5NO3,163.02694302,96.08799999999998,5.04,14.007,47.997,8,5,1,3,0.5890199347767453,0.03089522595198981,0.08586298212490501,0.2942218571463601,3,1,0,0,train
octan-1-ol,CCCCCCCCO,-2.6375931207,train,TOX1940,0,train,0,0,0,1,0,0,0,0,0,56,C8H18O,130.135765196,96.08799999999998,18.14399999999999,0.0,15.999,8,18,0,1,0.7378273990063807,0.1393216668842287,0.0,0.12285093410939021,1,1,0,0,train
"3,7-dimethylocta-1,6-dien-3-yl acetate",C=CC(C)(CCC=C(C)C)OC(C)=O,-3.8157769203,train,TOX6946,0,train,0,1,1,0,0,0,0,0,0,80,C12H20O2,196.14632988,144.13199999999998,20.15999999999999,0.0,31.998,12,20,0,2,0.734280910897142,0.10270518110958272,0.0,0.16301390799327528,2,0,0,1,train
"2,6-di-tert-butylphenol",CC(C)(C)c1cccc(C(C)(C)C)c1O,-4.7135873776,train,TOX7052,0,test,0,0,0,1,0,0,0,0,0,84,C14H22O,206.167065324,168.15399999999997,22.175999999999988,0.0,15.999,14,22,0,1,0.8149799591913885,0.1074788323502755,0.0,0.07754120845833598,1,1,0,0,train
2-ethylhexyl acetate,CCCCC(CC)COC(C)=O,-4.6451400046,train,TOX6694,0,valid,0,1,1,0,0,0,0,0,0,72,C10H20O2,172.14632988,120.10999999999997,20.15999999999999,0.0,31.998,10,20,0,2,0.6972275756379595,0.11702695799568111,0.0,0.18574546636635944,2,0,0,1,train
"1,5-dimethyl-1-vinylhex-4-en-1-yl 2-methylpropanoate",C=CC(C)(CCC=C(C)C)OC(=O)C(C)C,-4.8105849842,train,TOX27490,0,train,0,1,1,0,0,0,0,0,0,92,C14H24O2,224.177630008,168.15399999999997,24.191999999999986,0.0,31.998,14,24,0,2,0.7495364262026174,0.10783439717576575,0.0,0.14262917662161684,2,0,0,1,train
"1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one",CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,-4.8708662082,train,TOX24536,0,train,0,1,0,0,0,0,0,0,1,98,C17H24O,244.182715388,204.18699999999995,24.191999999999986,0.0,15.999,17,24,0,1,0.8355375688482597,0.09899418114560228,0.0,0.06546825000613805,1,0,0,0,train
2-ethylhexyl 2-methylprop-2-enoate,C=C(C)C(=O)OCC(CC)CCCC,-4.8059741607,train,TOX7293,0,train,0,1,1,0,0,0,0,0,0,82,C12H22O2,198.161979944,144.13199999999998,22.175999999999988,0.0,31.998,12,22,0,2,0.7268161326434905,0.11182717618226376,0.0,0.16135669117424592,2,0,0,1,train
methyl 3-phenylacrylate,COC(=O)/C=C/c1ccccc1,-2.7343475301,train,TOX22151,0,train,0,1,1,0,0,0,0,0,0,62,C10H10O2,162.06807956,120.10999999999997,10.079999999999998,0.0,31.998,10,10,0,2,0.740560337386243,0.062150097417811426,0.0,0.19728956519594545,2,0,0,0,train
"1,3-dimethyl benzene-1,3-dicarboxylate",COC(=O)c1cccc(C(=O)OC)c1,-2.825819918,train,TOX7402,0,train,0,2,2,0,0,0,0,0,0,74,C10H10O4,194.0579088,120.10999999999997,10.079999999999998,0.0,63.996,10,10,0,4,0.6185306870732183,0.05190899446922023,0.0,0.32956031845756134,4,0,0,0,train
ethenylbenzene,C=Cc1ccccc1,-2.5552696161000004,train,TOX1284,0,train,0,0,0,0,0,0,0,0,0,40,C8H8,104.062600256,96.08799999999998,8.064,0.0,0.0,8,8,0,0,0.9225746985175514,0.07742530148244875,0.0,0.0,0,0,0,0,train
hexyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCCCCC,-3.7554210341,train,TOX5406,0,train,0,1,1,0,0,0,0,0,0,70,C10H18O2,170.130679816,120.10999999999997,18.14399999999999,0.0,31.998,10,18,0,2,0.705483636021897,0.10657143528416697,0.0,0.18794492869393611,2,0,0,0,train
"2,3,5,6-tetrachloropyridine",Clc1cc(Cl)c(Cl)nc1Cl,-3.8614246907,train,TOX7467,0,train,0,0,0,0,0,4,0,0,0,54,C5HCl4N,214.886309752,60.05499999999999,1.008,14.007,0.0,5,1,1,0,0.2769017253621785,0.004647688604863474,0.06458350623841536,0.0,1,0,0,0,train
decanal,CCCCCCCCCC=O,-3.7255255026,train,TOX1553,0,train,0,1,0,0,0,0,0,0,0,66,C10H20O,156.15141526,120.10999999999997,20.15999999999999,0.0,15.999,10,20,0,1,0.7686105369587056,0.12900831258918907,0.0,0.10238115045210502,1,0,0,0,train
"(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate",CC(=O)OC/C=C(\C)CCC=C(C)C,-3.8305001771,train,TOX654,0,train,0,1,1,0,0,0,0,0,0,80,C12H20O2,196.14632988,144.13199999999998,20.15999999999999,0.0,31.998,12,20,0,2,0.7342809108971419,0.10270518110958271,0.0,0.16301390799327528,2,0,0,0,train
3-ethoxy-4-hydroxybenzaldehyde,CCOc1cc(C=O)ccc1O,-1.7642022678,train,TOX1968,0,train,0,1,1,1,0,0,0,0,0,64,C9H10O3,166.06299418,108.09899999999998,10.079999999999998,0.0,47.997,9,10,0,3,0.6505090987868283,0.06065857885615251,0.0,0.2888323223570191,3,1,0,0,train
4-phenylbutan-2-one,CC(=O)CCc1ccccc1,-1.7160179957,train,TOX13241,0,train,0,1,0,0,0,0,0,0,1,58,C10H12O,148.088815004,120.10999999999997,12.095999999999997,0.0,15.999,10,12,0,1,0.8104314969130595,0.0816166795992038,0.0,0.10795182348773659,1,0,0,0,train
"2,6-dimethyloctan-2-ol",CCC(C)CCCC(C)(C)O,-2.7493446847000005,train,TOX24810,0,train,0,0,0,1,0,0,0,0,0,68,C10H22O,158.167065324,120.10999999999997,22.175999999999988,0.0,15.999,10,22,0,1,0.7588211138136903,0.14010171526044785,0.0,0.10107717092586159,1,1,0,1,train
4-tert-butylcyclohexan-1-ol,CC(C)(C)C1CCC(O)CC1,-3.1032621252,train,TOX6623,0,test,0,0,0,1,0,0,0,0,0,66,C10H20O,156.15141526,120.10999999999997,20.15999999999999,0.0,15.999,10,20,0,1,0.7686105369587058,0.12900831258918913,0.0,0.10238115045210507,1,1,0,0,train
"N,N-dimethyltetradecan-1-amine",CCCCCCCCCCCCCCN(C)C,-3.9356925608,train,TOX6927,0,train,0,0,0,0,0,0,0,0,0,104,C16H35N,241.27695011999998,192.17599999999996,35.27999999999999,14.007,0.0,16,35,1,0,0.7958817707060709,0.14610934180392024,0.058008887490008834,0.0,1,0,1,0,train
1-chloro-3-nitrobenzene,O=[N+]([O-])c1cccc(Cl)c1,-2.7612722995,train,TOX1971,0,train,0,0,0,0,0,1,0,0,0,52,C6H4ClNO2,156.993056048,72.06599999999999,4.032,14.007,31.998,6,4,1,2,0.45739927390895935,0.025590901012973167,0.08890172383152657,0.20308969509253855,2,0,0,0,train
1-(2-naphthyl)ethanone,CC(=O)c1ccc2ccccc2c1,-2.7964187192,train,TOX21389,0,test,0,1,0,0,0,0,0,0,1,64,C12H10O,170.07316494,144.13199999999998,10.079999999999998,0.0,15.999,12,10,0,1,0.8467842853869608,0.05922061441387454,0.0,0.09399510019916457,1,0,0,0,train
"1,2-dichloropropane",CC(Cl)CCl,-1.6216647134,train,TOX448,0,train,0,0,0,0,0,2,0,0,0,32,C3H6Cl2,111.98465555199999,36.033,6.048,0.0,0.0,3,6,0,0,0.3189127952773328,0.053528282014745056,0.0,0.0,0,0,0,1,train
N-ethylaniline,CCNc1ccccc1,-1.6520779355,train,TOX5271,0,test,0,0,0,0,0,0,1,0,0,48,C8H11N,121.08914935199999,96.08799999999998,11.087999999999997,14.007,0.0,8,11,1,0,0.79291649818869,0.09149798239026928,0.11558551942104095,0.0,1,1,0,0,train
"4-amino-2,5-dimethoxy-N-phenylbenzenesulfonamide",COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N,-4.0576928644,train,TOX24686,0,train,0,0,2,0,0,0,2,1,0,112,C14H16N2O4S,308.083077992,168.15399999999997,16.127999999999993,28.014,63.996,14,16,2,4,0.5453189302079716,0.052302673182880954,0.09084865367963961,0.20753731851510734,5,2,0,0,train
methyl 2-methylbenzoate,COC(=O)c1ccccc1C,-1.7566476759,train,TOX28183,0,train,0,1,1,0,0,0,0,0,0,58,C9H10O2,150.06807956,108.09899999999998,10.079999999999998,0.0,31.998,9,10,0,2,0.7198106234643121,0.06712079745899839,0.0,0.21306857907668955,2,0,0,0,train
3-aminophenol,Nc1cccc(O)c1,-0.6229628479,train,TOX4497,0,train,0,0,0,1,0,0,1,1,0,42,C6H7NO,109.052763844,72.06599999999999,7.056,14.007,15.999,6,7,1,1,0.6603804706399824,0.06465801627446668,0.12835385968770618,0.14660765339784476,2,2,0,0,train
3-chloro-4-methylaniline,Cc1ccc(N)cc1Cl,-1.7531263116999998,train,TOX286,0,train,0,0,0,0,0,1,1,1,0,48,C7H8ClN,141.034526936,84.07699999999998,8.064,14.007,0.0,7,8,1,0,0.593759931073933,0.056948750361932476,0.0989187929463775,0.0,1,1,0,0,train
"2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one",O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,-3.0824090581,train,TOX20776,0,train,0,0,0,5,0,0,0,0,0,112,C15H10O7,302.04265266,180.16499999999996,10.079999999999998,0.0,111.993,15,10,0,7,0.5961030710896709,0.03335120004764456,0.0,0.3705457288626843,7,5,0,0,train
"4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol",CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,-4.086559757,train,TOX17712,0,train,0,0,0,3,0,0,0,0,0,116,C20H18O3,306.125594436,240.21999999999994,18.14399999999999,0.0,47.997,20,18,0,3,0.7841076377215113,0.05922424851727207,0.0,0.1566681137612163,3,3,0,0,train
"2,4-dichloro-1-methylbenzene",Cc1ccc(Cl)cc1Cl,-3.8089694812,train,TOX20702,0,train,0,0,0,0,0,2,0,0,0,48,C7H6Cl2,159.984655552,84.07699999999998,6.048,0.0,0.0,7,6,0,0,0.5221168594866825,0.03755798572945582,0.0,0.0,0,0,0,0,train
4-chlorobenzonitrile,N#Cc1ccc(Cl)cc1,-2.749354496,train,TOX24703,0,test,0,0,0,0,0,1,0,0,0,44,C7H4ClN,137.003226808,84.07699999999998,4.032,14.007,0.0,7,4,1,0,0.6111623985054772,0.029308928610370072,0.10181799678706686,0.0,1,0,0,0,train
1-chloro-4-nitrobenzene,O=[N+]([O-])c1ccc(Cl)cc1,-2.8118286729000004,train,TOX281,0,train,0,0,0,0,0,1,0,0,0,52,C6H4ClNO2,156.993056048,72.06599999999999,4.032,14.007,31.998,6,4,1,2,0.45739927390895935,0.025590901012973167,0.08890172383152657,0.20308969509253855,2,0,0,0,train
2-(phenoxymethyl)oxirane,c1ccc(OCC2CO2)cc1,-1.7963921827,train,TOX1145,0,test,0,0,2,0,0,0,0,0,0,58,C9H10O2,150.06807956,108.09899999999998,10.079999999999998,0.0,31.998,9,10,0,2,0.719810623464312,0.06712079745899838,0.0,0.21306857907668952,2,0,0,1,train
"1,6-dioxacycloheptadecan-7-one",O=C1CCCCCCCCCCOCCCCO1,-4.0179591997,train,TOX27703,0,valid,0,1,2,0,0,0,0,0,0,106,C15H28O3,256.203844756,180.16499999999996,28.223999999999982,0.0,47.997,15,28,0,3,0.7027099763637641,0.11008401394771943,0.0,0.1872060096885166,3,0,0,0,train
diphenylmethanone,O=C(c1ccccc1)c1ccccc1,-3.882202908,train,TOX1961,0,train,0,1,0,0,0,0,0,0,1,68,C13H10O,182.07316494,156.14299999999997,10.079999999999998,0.0,15.999,13,10,0,1,0.8568833620528804,0.055317140630659296,0.0,0.08779949731646014,1,0,0,0,train
"3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers",C=CC(C)(O)CC/C=C(\C)CCC=C(C)C,-3.9853522661,train,TOX20783,0,train,0,0,0,1,0,0,0,0,0,92,C15H26O,222.198365452,180.16499999999996,26.207999999999984,0.0,15.999,15,26,0,1,0.8101964276077923,0.11785656467540873,0.0,0.07194700771679889,1,1,0,1,train
6-[(2-methylprop-2-enoyl)oxy]hexyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C,-4.0436629248,train,TOX24455,0,train,0,2,2,0,0,0,0,0,0,102,C14H22O4,254.151809184,168.15399999999997,22.175999999999988,0.0,63.996,14,22,0,4,0.6611750273271314,0.08719517469704237,0.0,0.2516297979758264,4,0,0,0,train
"4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol",Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,-3.1795029693,train,TOX17717,0,train,0,0,0,2,0,6,0,0,0,124,C15H10F6O2,336.05849888,180.16499999999996,10.079999999999998,0.0,31.998,15,10,0,2,0.5358369692265139,0.029979389169945664,0.0,0.09516671574007157,2,2,0,0,train
"2,6-di-tert-butyl-4-(hydroxymethyl)phenol",CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,-4.0127821042,train,TOX211,0,train,0,0,0,2,0,0,0,0,0,96,C15H24O2,236.177630008,180.16499999999996,24.191999999999986,0.0,31.998,15,24,0,2,0.7622643904296503,0.10235450910706348,0.0,0.1353811004632862,2,2,0,0,train
triethoxy(2-methylpropyl)silane,CCO[Si](CC(C)C)(OCC)OCC,-3.016846171,train,TOX24857,0,train,0,0,0,0,0,0,0,0,0,86,C10H24O3Si,220.14947115799998,120.10999999999997,24.191999999999986,0.0,47.997,10,24,0,3,0.5450007940649318,0.1097715361753295,0.0,0.21778705447285437,3,0,0,0,train
dithioxomethane,S=C=S,-1.5594220963,train,TOX3947,0,test,0,0,0,0,0,0,0,0,0,16,CS2,75.944142,12.011,0.0,0.0,0.0,1,0,0,0,0.1577385251822181,0.0,0.0,0.0,2,0,0,0,train
methyl benzoate,COC(=O)c1ccccc1,-1.8117983509,train,TOX5572,0,test,0,1,1,0,0,0,0,0,0,52,C8H8O2,136.052429496,96.08799999999998,8.064,0.0,31.998,8,8,0,2,0.7057510099155343,0.05922879177377893,0.0,0.2350201983106868,2,0,0,0,train
undec-10-enal,C=CCCCCCCCCC=O,-3.8931862,train,TOX17757,0,valid,0,1,0,0,0,0,0,0,0,70,C11H20O,168.15141526,132.12099999999998,20.15999999999999,0.0,15.999,11,20,0,1,0.7851259805086759,0.1198003327787021,0.0,0.09507368671262183,1,0,0,0,train
"N-ethyl-N'-isopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine",CCNc1nc(NC(C)C)nc(SC)n1,-3.0470399572000004,train,TOX3869,0,train,0,0,0,0,0,0,2,0,0,84,C9H17N5S,227.12046654399998,108.09899999999998,17.135999999999992,70.035,0.0,9,17,5,0,0.47550112828092206,0.07537708336082553,0.3080668786867074,0.0,6,2,0,0,train
1H-benzimidazole,c1ccc2[nH]cnc2c1,-1.769197233,train,TOX4573,0,test,0,0,0,0,0,0,0,0,0,44,C7H6N2,118.053098192,84.07699999999998,6.048,28.014,0.0,7,6,2,0,0.7116786158677489,0.05119393257095456,0.23712745156129647,0.0,1,1,0,0,train
2-chloropyridine,Clc1ccccn1,-0.7541456686,train,TOX4810,0,test,0,0,0,0,0,1,0,0,0,36,C5H4ClN,113.003226808,60.05499999999999,4.032,14.007,0.0,5,4,1,0,0.5288999269025162,0.03550952469021639,0.12335860921028298,0.0,1,0,0,0,train
"2,5-dichlorophenol",Oc1cc(Cl)ccc1Cl,-1.9111656018,train,TOX5003,0,test,0,0,0,1,0,2,0,0,0,48,C6H4Cl2O,161.963920108,72.06599999999999,4.032,0.0,15.999,6,4,0,1,0.44211456230866913,0.024735741059980495,0.0,0.09815156776255653,1,1,0,0,train
"2,2-bis({[(2-methylprop-2-enoyl)oxy]methyl})butyl 2-methylprop-2-enoate",C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C,-4.2262342969,train,TOX7530,0,train,0,3,3,0,0,0,0,0,0,134,C18H26O6,338.172938552,216.19799999999995,26.207999999999984,0.0,95.994,18,26,0,6,0.6388829787234039,0.07744680851063823,0.0,0.2836702127659574,6,0,0,0,train
"3,7,7-trimethylbicyclo[4.1.0]hept-3-ene",CC1=CCC2C(C1)C2(C)C,-4.6704052705,train,TOX27462,0,train,0,0,0,0,0,0,0,0,0,56,C10H16,136.125200512,120.10999999999997,16.127999999999993,0.0,0.0,10,16,0,0,0.8816189315756248,0.11838106842437494,0.0,0.0,0,0,0,2,train
4-methoxy-3-nitro-N-phenylbenzamide,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],-4.9878258088,train,TOX5558,0,train,0,1,1,0,0,0,0,0,0,102,C14H12N2O4,272.079706864,168.15399999999997,12.095999999999997,28.014,63.996,14,12,2,4,0.6176228605009915,0.04442812017924041,0.1028942922206714,0.23505472709909642,4,1,0,0,train
"1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone",CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,-4.9417913147000005,train,TOX11290,0,train,0,1,0,0,0,0,0,0,1,96,C16H26O,234.198365452,192.17599999999996,26.207999999999984,0.0,15.999,16,26,0,1,0.8199229466300884,0.11181698331363618,0.0,0.06826007005627543,1,0,0,2,train
"2,4,4-trimethylpent-1-ene",C=C(C)CC(C)(C)C,-4.688326948,train,TOX6765,0,valid,0,0,0,0,0,0,0,0,0,48,C8H16,112.12520051199999,96.08799999999998,16.127999999999993,0.0,0.0,8,16,0,0,0.8562771797248164,0.14372282027518354,0.0,0.0,0,0,0,0,train
"2,3-dichloro-1,4-naphthoquinone",O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,-5.0237764060000005,train,TOX425,0,train,0,2,0,0,0,2,0,0,2,70,C10H4Cl2O2,225.958834728,120.10999999999997,4.032,0.0,31.998,10,4,0,2,0.5290117421139326,0.017758515895457308,0.0,0.14093179355725272,2,0,0,0,train
decyl acetate,CCCCCCCCCCOC(C)=O,-4.9857583021,train,TOX27189,0,train,0,1,1,0,0,0,0,0,0,84,C12H24O2,200.177630008,144.13199999999998,24.191999999999986,0.0,31.998,12,24,0,2,0.7195016024201036,0.1207655674364273,0.0,0.15973283014346903,2,0,0,0,train
"1,1,1-TRICHLORO-2,2,2-TRIFLUOROETHANE",FC(F)(F)C(Cl)(Cl)Cl,-4.3331923932,train,TOX7148,0,train,0,0,0,0,0,6,0,0,0,50,C2Cl3F3,185.9017677,24.022,0.0,0.0,0.0,2,0,0,0,0.12820280186791191,0.0,0.0,0.0,0,0,0,0,train
"tetrachlorocyclohexa-2,5-diene-1,4-dione",O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,-5.0896861436,train,TOX266,0,train,0,2,0,0,0,4,0,0,2,64,C6Cl4O2,243.86523996,72.06599999999999,0.0,0.0,31.998,6,0,0,2,0.2930989604516097,0.0,0.0,0.13013876913566189,2,0,0,0,train
oct-1-en-3-ol,C=CC(O)CCCCC,-1.8219317146,train,TOX15214,0,valid,0,0,0,1,0,0,0,0,0,54,C8H16O,128.120115132,96.08799999999998,16.127999999999993,0.0,15.999,8,16,0,1,0.7494286939905626,0.12578871426900123,0.0,0.12478259174043599,1,1,0,1,train
4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol,CC(C)(C1CCC(O)CC1)C1CCC(O)CC1,-3.0976097488,train,TOX24993,0,train,0,0,0,2,0,0,0,0,0,100,C15H28O2,240.208930136,180.16499999999996,28.223999999999982,0.0,31.998,15,28,0,2,0.7494789651686655,0.11741067528610112,0.0,0.13311035954523334,2,2,0,0,train
"3,5,5-trimethylhexyl acetate",CC(=O)OCCC(C)CC(C)(C)C,-3.9891678317,train,TOX21270,0,train,0,1,1,0,0,0,0,0,0,78,C11H22O2,186.161979944,132.12099999999998,22.175999999999988,0.0,31.998,11,22,0,2,0.7092031455487264,0.11903701119192672,0.0,0.17175984325934676,2,0,0,1,train
"benzene-1,4-dicarbonyl dichloride",O=C(Cl)c1ccc(C(=O)Cl)cc1,-4.0287937791,train,TOX6653,0,train,0,2,0,0,0,2,0,0,0,62,C8H4Cl2O2,201.958834728,96.08799999999998,4.032,0.0,31.998,8,4,0,2,0.47328394672551016,0.019859721018204744,0.0,0.15760698242572307,2,0,0,0,train
oxolan-2-ylmethyl 2-methylprop-2-enoate,C=C(C)C(=O)OCC1CCCO1,-0.9524550039,train,TOX2191,0,train,0,1,2,0,0,0,0,0,0,68,C9H14O3,170.094294308,108.09899999999998,14.111999999999995,0.0,47.997,9,14,0,3,0.635099407783418,0.0829103214890017,0.0,0.2819902707275805,3,0,0,1,train
benzyl 2-methylprop-2-enoate,C=C(C)C(=O)OCc1ccccc1,-2.9682045412,train,TOX2193,0,train,0,1,1,0,0,0,0,0,0,68,C11H12O2,176.083729624,132.12099999999998,12.095999999999997,0.0,31.998,11,12,0,2,0.7497715858468347,0.06864341855120164,0.0,0.1815849956019635,2,0,0,0,train
diethyl carbonate,CCOC(=O)OCC,-0.7982097075,train,TOX5041,0,train,0,1,2,0,0,0,0,0,0,48,C5H10O3,118.06299418,60.05499999999999,10.079999999999998,0.0,47.997,5,10,0,3,0.508371990654522,0.08532827684285375,0.0,0.4062997325026242,3,0,0,0,train
(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one,C=C(C)[C@H]1CC=C(C)C(=O)C1,-1.9026536597,train,TOX256,0,train,0,1,0,0,0,0,0,0,1,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.7995553218258432,0.0939415927200591,0.0,0.10650308545409765,1,0,0,1,train
octylphosphonic acid,CCCCCCCCP(=O)(O)O,-3.0148095518,train,TOX24679,0,valid,0,0,0,0,0,0,0,0,0,74,C8H19O3P,194.10718109799998,96.08799999999998,19.15199999999999,0.0,47.997,8,19,0,3,0.49476085288680854,0.09861439362343014,0.0,0.2471384216136058,3,2,0,0,train
"4-chloro-2,5-dimethoxyaniline",COc1cc(Cl)c(OC)cc1N,-3.0061212915,train,TOX20718,0,train,0,0,2,0,0,1,1,1,0,66,C8H10ClNO2,187.04000624,96.08799999999998,10.079999999999998,14.007,31.998,8,10,1,2,0.5121251852088728,0.053723897540852536,0.07465383262447635,0.17054139618176586,3,1,0,0,train
3-methylbutyl butanoate,CCCC(=O)OCCC(C)C,-2.9328521233,train,TOX22059,0,valid,0,1,1,0,0,0,0,0,0,66,C9H18O2,158.130679816,108.09899999999998,18.14399999999999,0.0,31.998,9,18,0,2,0.683128898325971,0.11466054941513257,0.0,0.20221055225889625,2,0,0,0,train
"2,2,2-trichloroethane-1,1-diol",OC(O)C(Cl)(Cl)Cl,1.0371672978,train,TOX261,0,valid,0,0,0,2,0,3,0,0,0,44,C2H3Cl3O2,163.919862376,24.022,3.024,0.0,31.998,2,3,0,2,0.14523315780245824,0.018282618815861865,0.0,0.19345477409720502,2,2,0,0,train
"1,6-bis(propan-2-yl) hexanedioate",CC(C)OC(=O)CCCCC(=O)OC(C)C,-3.1070289759,train,TOX7641,0,train,0,2,2,0,0,0,0,0,0,94,C12H22O4,230.151809184,144.13199999999998,22.175999999999988,0.0,63.996,12,22,0,4,0.6258336807002918,0.0962901208837015,0.0,0.2778761984160067,4,0,0,0,train
cyclododecanol,OC1CCCCCCCCCCC1,-3.9891177261,train,TOX7429,0,train,0,0,0,1,0,0,0,0,0,78,C12H24O,184.182715388,144.13199999999998,24.191999999999986,0.0,15.999,12,24,0,1,0.7819534187269088,0.1312478638043,0.0,0.08679871746879123,1,1,0,0,train
"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,-4.2870640225,train,TOX24572,0,train,0,0,0,1,0,13,0,0,0,134,C8H5F13O,364.01328164000006,96.08799999999998,5.04,0.0,15.999,8,5,0,1,0.2639047956473616,0.01384231298458395,0.0,0.04394110425403941,1,1,0,0,train
"tris(1,3-dichloropropan-2-yl) phosphate",O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,-4.3767049743,train,TOX6261,0,train,0,0,0,0,0,6,0,0,0,122,C9H15Cl6O4P,427.88391167,108.09899999999998,15.119999999999994,0.0,63.996,9,15,0,4,0.25086387549981776,0.03508877785693895,0.0,0.1485146446913139,4,0,0,0,train
4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol,CC1=CCC(O)(C(C)C)CC1,-1.9409970697,train,TOX24824,0,test,0,0,0,1,0,0,0,0,0,64,C10H18O,154.135765196,120.10999999999997,18.14399999999999,0.0,15.999,10,18,0,1,0.7786558446189054,0.11762494084393818,0.0,0.10371921453715652,1,1,0,1,train
3-iodoprop-2-yn-1-yl N-butylcarbamate,CCCCNC(=O)OCC#CI,-3.2033373628,train,TOX8038,1,train,0,1,1,0,0,1,0,0,0,68,C8H12INO2,280.99127662399997,96.08799999999998,12.095999999999997,14.007,31.998,8,12,1,2,0.3418370432561465,0.043032021430629716,0.04983048314970491,0.11383421145314898,2,1,0,0,train
2-(tert-butylperoxy)-2-methylpropane,CC(C)(C)OOC(C)(C)C,-2.9320403696,train,TOX4955,0,valid,0,0,0,0,0,0,0,0,0,62,C8H18O2,146.130679816,96.08799999999998,18.14399999999999,0.0,31.998,8,18,0,2,0.65710182589072,0.12407850646242216,0.0,0.2188196676468577,2,0,0,0,train
"2,3-dihydro-1,2-benzothiazol-3-one",O=c1[nH]sc2ccccc12,-1.9472895459,train,TOX12523,0,train,0,0,0,0,0,0,0,0,0,50,C7H5NOS,151.00918478,84.07699999999998,5.04,14.007,15.999,7,5,1,1,0.5561015940207685,0.03333553806468682,0.09264501620477547,0.10582049077319931,2,1,0,0,train
2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one,CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,-4.1933811426,train,TOX18857,0,train,0,1,1,0,0,0,0,0,1,104,C15H21NO2S,279.129299912,180.16499999999996,21.16799999999999,14.007,31.998,15,21,1,2,0.6448166639823912,0.07576099210822997,0.05013152950018791,0.11452193053094974,4,0,0,0,train
"1-methyl-2,4-dinitrobenzene; 2-methyl-1,3-dinitrobenzene",Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],-3.040285322,train,TOX529,0,test,0,0,0,0,0,0,0,0,0,68,C7H6N2O4,182.032756672,84.07699999999998,6.048,28.014,63.996,7,6,2,4,0.4616191286682954,0.033206138304005275,0.1538089878386911,0.3513657451890082,4,0,0,0,train
"1,2-xylene",Cc1ccccc1C,-2.8191677601,train,TOX1807,0,train,0,0,0,0,0,0,0,0,0,42,C8H10,106.07825032,96.08799999999998,10.079999999999998,0.0,0.0,8,10,0,0,0.9050561374425438,0.0949438625574561,0.0,0.0,0,0,0,0,train
"1,4-xylene",Cc1ccc(C)cc1,-2.8191677601,train,TOX1868,0,train,0,0,0,0,0,0,0,0,0,42,C8H10,106.07825032,96.08799999999998,10.079999999999998,0.0,0.0,8,10,0,0,0.9050561374425438,0.0949438625574561,0.0,0.0,0,0,0,0,train
2-phenylethyl 2-methylpropanoate,CC(C)C(=O)OCCc1ccccc1,-3.0797644375,train,TOX24764,0,train,0,1,1,0,0,0,0,0,0,76,C12H16O2,192.115029752,144.13199999999998,16.127999999999993,0.0,31.998,12,16,0,2,0.7496801173423211,0.08388727647224038,0.0,0.16643260618543831,2,0,0,0,train
2-methyloctane-2-thiol,CCCCCCC(C)(C)S,-3.9901601094,train,TOX7868,0,train,0,0,0,0,1,0,0,0,0,62,C9H20S,160.12857164,108.09899999999998,20.15999999999999,0.0,0.0,9,20,0,0,0.6742449758616818,0.12574379701358476,0.0,0.0,1,1,0,0,train
"3,7-dimethyloct-6-en-1-yl formate",CC(C)=CCCC(C)CCOC=O,-4.0559608323,train,TOX24772,0,train,0,1,1,0,0,0,0,0,0,76,C11H20O2,184.14632988,132.12099999999998,20.15999999999999,0.0,31.998,11,20,0,2,0.7169617807780593,0.10939933470444267,0.0,0.17363888451749793,2,0,0,1,train
"dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate",COC(=O)C1CC(=O)C(C(=O)OC)CC1=O,-4.1541956574,train,TOX7617,0,test,0,4,2,0,0,0,0,0,2,88,C10H12O6,228.063388104,120.10999999999997,12.095999999999997,0.0,95.994,10,12,0,6,0.5263365468886941,0.053006134969325144,0.0,0.4206573181419808,6,0,0,2,train
"2,3,6-trimethylphenol",Cc1ccc(C)c(O)c1C,-1.9355008883,train,TOX2187,0,train,0,0,0,1,0,0,0,0,0,54,C9H12O,136.088815004,108.09899999999998,12.095999999999997,0.0,15.999,9,12,0,1,0.7937133794440283,0.08881448521961319,0.0,0.11747213533635845,1,1,0,0,train
"(1,5,5-trimethyl-6-bicyclo[2.2.1]heptanyl) acetate",CC(=O)OC1C2(C)CCC(C2)C1(C)C,-3.8745968837,train,TOX27197,0,train,0,1,1,0,0,0,0,0,0,80,C12H20O2,196.14632988,144.13199999999998,20.15999999999999,0.0,31.998,12,20,0,2,0.7342809108971419,0.10270518110958271,0.0,0.16301390799327528,2,0,0,3,train
methyl oct-2-ynoate,CCCCCC#CC(=O)OC,-3.0091327736,train,TOX27093,0,train,0,1,1,0,0,0,0,0,0,62,C9H14O2,154.099379688,108.09899999999998,14.111999999999995,0.0,31.998,9,14,0,2,0.7009902145789155,0.09151216855047369,0.0,0.20749761687061072,2,0,0,0,train
"1,2-dimethyl-3-nitrobenzene",Cc1cccc([N+](=O)[O-])c1C,-3.0033599893000003,train,TOX5132,0,test,0,0,0,0,0,0,0,0,0,58,C8H9NO2,151.063328528,96.08799999999998,9.072,14.007,31.998,8,9,1,2,0.6356497866569641,0.060013892104653854,0.09266033804121325,0.21167598319716868,2,0,0,0,train
2-phenylethyl 2-phenylacetate,O=C(Cc1ccccc1)OCCc1ccccc1,-4.1887477927,train,TOX24494,0,train,0,1,1,0,0,0,0,0,0,92,C16H16O2,240.115029752,192.17599999999996,16.127999999999993,0.0,31.998,16,16,0,2,0.7997270101788582,0.06711554627094238,0.0,0.13315744355019934,2,0,0,0,train
"(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl triacrylate",C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O,-2.4514194624,train,TOX24936,1,valid,0,3,3,0,0,0,0,0,0,162,C18H21N3O9,423.127779252,216.19799999999995,21.16799999999999,42.021,143.99099999999999,18,21,3,9,0.5106500573955185,0.049997874240040756,0.09925173249436667,0.3401003358700733,12,0,2,0,train
2-methylpropane-2-thiol,CC(C)(C)S,-1.7878458675,train,TOX6418,0,train,0,0,0,0,1,0,0,0,0,32,C4H10S,90.05032132,48.044,10.079999999999998,0.0,0.0,4,10,0,0,0.532691731990997,0.11176281447151046,0.0,0.0,1,1,0,0,train
"3,3,5-trimethylcyclohexanol",CC1CC(O)CC(C)(C)C1,-1.9916598479,train,TOX21815,0,test,0,0,0,1,0,0,0,0,0,60,C9H18O,142.135765196,108.09899999999998,18.14399999999999,0.0,15.999,9,18,0,1,0.7599654110600245,0.12755726156831312,0.0,0.11247732737166241,1,1,0,2,train
potassium iodide,[I-].[K+],0.935222717,train,TOX14836,0,train,0,0,0,0,0,1,0,0,0,8,IK,165.86817968,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0,0,train
(2E)-3-phenylprop-2-enal,O=C/C=C/c1ccccc1,-1.9688182578,train,TOX4834,0,train,0,1,0,0,0,0,0,0,0,50,C9H8O,132.057514876,108.09899999999998,8.064,0.0,15.999,9,8,0,1,0.8179279974576655,0.06101602578653472,0.0,0.12105597675579972,1,0,0,0,train
N-(4-hydroxyphenyl)acetamide,CC(=O)Nc1ccc(O)cc1,-1.0333232127,train,TOX6,0,test,0,1,0,1,0,0,0,0,0,58,C8H9NO2,151.063328528,96.08799999999998,9.072,14.007,31.998,8,9,1,2,0.6356497866569641,0.060013892104653854,0.09266033804121325,0.21167598319716868,2,2,0,0,train
2-methyl-4-nitroaniline,Cc1cc([N+](=O)[O-])ccc1N,-3.0361524841,train,TOX5629,0,valid,0,0,0,0,0,0,1,1,0,58,C7H8N2O2,152.058577496,84.07699999999998,8.064,28.014,31.998,7,8,2,2,0.5525819405466865,0.052999283615834065,0.18411730297792353,0.21030147285955586,3,1,0,0,train
nonan-1-ol,CCCCCCCCCO,-3.0130118711,train,TOX2008,0,train,0,0,0,1,0,0,0,0,0,62,C9H20O,144.15141526,108.09899999999998,20.15999999999999,0.0,15.999,9,20,0,1,0.7493449236784093,0.13974961527263643,0.0,0.11090546104895395,1,1,0,0,train
"2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid",Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,-4.3324994616,train,TOX4501,1,train,0,0,0,0,0,0,1,1,0,108,C14H12N2O3S2,320.0289342439999,168.15399999999997,12.095999999999997,28.014,47.997,14,12,2,3,0.5248334087610604,0.037753398149159616,0.08743582140794955,0.14980570857847342,6,2,0,0,train
"1,4-dioxacycloheptadecane-5,17-dione",O=C1CCCCCCCCCCCC(=O)OCCO1,-4.2616951793,train,TOX24774,0,train,0,2,2,0,0,0,0,0,0,110,C15H26O4,270.183109312,180.16499999999996,26.207999999999984,0.0,63.996,15,26,0,4,0.6663670761070981,0.09693418994041474,0.0,0.23669873395248725,4,0,0,0,train
2-phenylpropane-2-peroxol,CC(C)(OO)c1ccccc1,-1.0393798776,train,TOX4869,0,train,0,0,0,0,0,0,0,0,0,60,C9H12O2,152.083729624,108.09899999999998,12.095999999999997,0.0,31.998,9,12,0,2,0.7102757682679229,0.07947803118408861,0.0,0.21024620054798843,2,1,0,0,train
2-phenylethyl propanoate,CCC(=O)OCCc1ccccc1,-3.1174443354,train,TOX15156,0,train,0,1,1,0,0,0,0,0,0,70,C11H14O2,178.099379688,132.12099999999998,14.111999999999995,0.0,31.998,11,14,0,2,0.7412907967749716,0.07917814521603982,0.0,0.17953105800898833,2,0,0,0,train
benzyl butanoate,CCCC(=O)OCc1ccccc1,-3.1174443354,train,TOX27510,0,train,0,1,1,0,0,0,0,0,0,70,C11H14O2,178.099379688,132.12099999999998,14.111999999999995,0.0,31.998,11,14,0,2,0.7412907967749717,0.07917814521603983,0.0,0.17953105800898836,2,0,0,0,train
3-(4-tert-butylphenyl)propanal,CC(C)(C)c1ccc(CCC=O)cc1,-3.1588329057,train,TOX24808,0,test,0,1,0,0,0,0,0,0,0,76,C13H18O,190.135765196,156.14299999999997,18.14399999999999,0.0,15.999,13,18,0,1,0.8205700892341002,0.09535120818136907,0.0,0.08407870258453067,1,0,0,0,train
aminothiourea,NNC(N)=S,-0.8457609068,train,TOX1346,0,train,0,0,0,0,0,0,3,2,0,30,CH5N3S,91.02041815999999,12.011,5.04,42.021,0.0,1,5,3,0,0.13178770888423177,0.05530014593094065,0.4610649666992177,0.0,2,3,0,0,train
"2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate",CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,-4.333139569,train,TOX7635,0,train,0,2,2,0,0,0,0,0,0,118,C16H30O4,286.21440944,192.17599999999996,30.23999999999998,0.0,63.996,16,30,0,4,0.6709774730109073,0.1055821683449017,0.0,0.2234403586441909,4,0,0,1,train
"ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate",CCOC(=O)C1=NN(c2ccccc2)C(=O)C1,-3.2553454425,train,TOX24738,0,train,0,2,1,0,0,0,0,0,0,88,C12H12N2O3,232.084792244,144.13199999999998,12.095999999999997,28.014,47.997,12,12,2,3,0.6206192758322244,0.052084275250926834,0.12062573469572294,0.20667071422112565,4,0,0,0,train
"1,3-dichlorobenzene",Clc1cccc(Cl)c1,-3.0721598007,train,TOX2056,0,train,0,0,0,0,0,2,0,0,0,42,C6H4Cl2,145.969005488,72.06599999999999,4.032,0.0,0.0,6,4,0,0,0.4902315583249435,0.027427825093194746,0.0,0.0,0,0,0,0,train
2-(2-methylphenyl)ethanol,Cc1ccccc1CCO,-1.042878011,train,TOX27071,0,train,0,0,0,1,0,0,0,0,0,54,C9H12O,136.088815004,108.09899999999998,12.095999999999997,0.0,15.999,9,12,0,1,0.7937133794440281,0.08881448521961316,0.0,0.11747213533635842,1,1,0,0,train
"1,2-dichloro-4-nitrobenzene",O=[N+]([O-])c1ccc(Cl)c(Cl)c1,-3.2005181203,train,TOX4999,0,train,0,0,0,0,0,2,0,0,0,58,C6H3Cl2NO2,190.954083696,72.06599999999999,3.024,14.007,31.998,6,3,1,2,0.3753417950948172,0.015749917969177248,0.07295274503778627,0.16665538200321875,2,0,0,0,train
propiophenone,CCC(=O)c1ccccc1,-2.0485000681,train,TOX24470,0,train,0,1,0,0,0,0,0,0,1,52,C9H10O,134.07316494,108.09899999999998,10.079999999999998,0.0,15.999,9,10,0,1,0.805638778339221,0.07512408889683854,0.0,0.11923713276394048,1,0,0,0,train
4-tert-butylbenzaldehyde,CC(C)(C)c1ccc(C=O)cc1,-3.1309552762,train,TOX7343,0,train,0,1,0,0,0,0,0,0,0,64,C11H14O,162.104465068,132.12099999999998,14.111999999999995,0.0,15.999,11,14,0,1,0.8143954336998867,0.08698653779772177,0.0,0.09861802850239165,1,0,0,0,train
6-aminonaphthalene-2-sulfonic acid,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,-3.2696160575,train,TOX24743,0,train,0,0,0,0,0,0,1,1,0,78,C10H9NO3S,223.030314148,120.10999999999997,9.072,14.007,47.997,10,9,1,3,0.5379994893685638,0.04063551217676806,0.06274047829144512,0.2149892722606191,4,2,0,0,train
2-ethylhexyl nitrate,CCCCC(CC)CO[N+](=O)[O-],-4.1466934911,train,TOX7928,0,test,0,0,0,0,0,0,0,0,0,72,C8H17NO3,175.120843404,96.08799999999998,17.135999999999992,14.007,47.997,8,17,1,3,0.5483598511653388,0.09779259022530642,0.07993585500034242,0.2739117036090123,3,0,0,1,train
isooctyl acrylate,C=CC(=O)OCCCCCC(C)C,-4.1706554665,train,TOX7955,0,train,0,1,1,0,0,0,0,0,0,76,C11H20O2,184.14632988,132.12099999999998,20.15999999999999,0.0,31.998,11,20,0,2,0.7169617807780593,0.10939933470444267,0.0,0.17363888451749793,2,0,0,0,train
"2-(cyclohexylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione",O=C1c2ccccc2C(=O)N1SC1CCCCC1,-4.3237941723,train,TOX7793,0,train,0,2,0,0,0,0,0,0,0,94,C14H15NO2S,261.08234972,168.15399999999997,15.119999999999994,14.007,31.998,14,15,1,2,0.6434152426285461,0.05785433869276743,0.05359561653899429,0.12243539216211462,3,0,0,0,train
1-phenylpyrazolidin-3-one,O=C1CCN(c2ccccc2)N1,-1.1448233011,train,TOX29393,0,train,0,1,0,0,0,0,0,0,0,62,C9H10N2O,162.07931294,108.09899999999998,10.079999999999998,28.014,15.999,9,10,2,1,0.666487866232613,0.06214856466410179,0.1727212192956496,0.0986423498076354,2,1,0,0,train
1-(chloromethyl)-2-methylbenzene,Cc1ccccc1CCl,-3.0813269237,train,TOX24441,0,train,0,0,0,0,0,1,0,0,0,48,C8H9Cl,140.039277968,96.08799999999998,9.072,0.0,0.0,8,9,0,0,0.6833507570423786,0.06451750549380213,0.0,0.0,0,0,0,0,train
prop-1-en-2-ylbenzene,C=C(C)c1ccccc1,-3.0080823215,train,TOX5661,0,test,0,0,0,0,0,0,0,0,0,46,C9H10,118.07825032,108.09899999999998,10.079999999999998,0.0,0.0,9,10,0,0,0.9147056583656997,0.08529434163430054,0.0,0.0,0,0,0,0,train
(3Z)-hex-3-en-1-yl 2-methylpropanoate,CC/C=C\CCOC(=O)C(C)C,-3.1741873711,train,TOX27585,0,train,0,1,1,0,0,0,0,0,0,70,C10H18O2,170.130679816,120.10999999999997,18.14399999999999,0.0,31.998,10,18,0,2,0.7054836360218968,0.10657143528416695,0.0,0.18794492869393603,2,0,0,0,train
"1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydro-1H-inden-4-one",CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,-3.2653422506,train,TOX27399,0,train,0,1,0,0,0,0,0,0,1,84,C14H22O,206.167065324,168.15399999999997,22.175999999999988,0.0,15.999,14,22,0,1,0.8149799591913887,0.10747883235027551,0.0,0.077541208458336,1,0,0,1,train
"1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate",CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,-4.3838902648,train,TOX2522,0,train,0,2,2,0,0,0,0,0,0,110,C16H22O4,278.151809184,192.17599999999996,22.175999999999988,0.0,63.996,16,22,0,4,0.690416313391869,0.07967005331455583,0.0,0.22991363329357495,4,0,0,0,train
2-[(2-methylprop-2-enoyl)oxy]ethyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCOC(=O)C(=C)C,-2.2613132646,train,TOX6615,0,train,0,2,2,0,0,0,0,0,0,78,C10H14O4,198.089208928,120.10999999999997,14.111999999999995,0.0,63.996,10,14,0,4,0.6059490056402547,0.07119434158350905,0.0,0.3228566527762363,4,0,0,0,train
benzyl 4-hydroxybenzoate,O=C(OCc1ccccc1)c1ccc(O)cc1,-3.3249813225,train,TOX2526,1,train,0,1,1,1,0,0,0,0,0,86,C14H12O3,228.078644244,168.15399999999997,12.095999999999997,0.0,47.997,14,12,0,3,0.7367194311425779,0.052995220090515965,0.0,0.21028534876690605,3,1,0,0,train
"(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one",CC(=O)/C=C/C1C(C)=CCCC1(C)C,-3.2586779358,train,TOX15160,0,train,0,1,0,0,0,0,0,0,1,78,C13H20O,192.15141526,156.14299999999997,20.15999999999999,0.0,15.999,13,20,0,1,0.8119676342419737,0.10483510311905231,0.0,0.08319726263897415,1,0,0,1,train
4-(2-aminoethyl)phenol,NCCc1ccc(O)cc1,-1.1161078312,train,TOX14087,0,train,0,0,0,1,0,0,1,1,0,54,C8H11NO,137.084063972,96.08799999999998,11.087999999999997,14.007,15.999,8,11,1,1,0.7004417489174966,0.08082693064687788,0.10210523246490068,0.11662608797072506,2,2,0,0,train
2-methoxy-4-nitroaniline,COc1cc([N+](=O)[O-])ccc1N,-3.2045127381,train,TOX18700,0,train,0,0,1,0,0,0,1,1,0,64,C7H8N2O3,168.053492116,84.07699999999998,8.064,28.014,47.997,7,8,2,3,0.500005947000333,0.0479566106855702,0.166599267329559,0.28543817498453783,4,1,0,0,train
4-[(4-aminophenyl)methyl]aniline,Nc1ccc(Cc2ccc(N)cc2)cc1,-2.2929334424000003,train,TOX2422,0,train,0,0,0,0,0,0,2,2,0,76,C13H14N2,198.115698448,156.14299999999997,14.111999999999995,28.014,0.0,13,14,2,0,0.787531081510473,0.07117602852690029,0.14129288996262654,0.0,2,2,0,0,train
"6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline",CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,-3.332762335,train,TOX582,0,train,0,0,1,0,0,0,1,0,0,86,C14H19NO,217.146664228,168.15399999999997,19.15199999999999,14.007,15.999,14,19,1,1,0.7737906788396406,0.08813135031659546,0.06445571344426447,0.07362225739949935,2,1,0,0,train
nonanal,CCCCCCCCC=O,-3.1487064763,train,TOX1639,0,valid,0,1,0,0,0,0,0,0,0,60,C9H18O,142.135765196,108.09899999999998,18.14399999999999,0.0,15.999,9,18,0,1,0.7599654110600244,0.1275572615683131,0.0,0.11247732737166238,1,0,0,0,train
"2,2,2-trifluoroethan-1-ol",OCC(F)(F)F,0.9998306582,train,TOX1751,0,train,0,0,0,1,0,3,0,0,0,38,C2H3F3O,100.013599376,24.022,3.024,0.0,15.999,2,3,0,1,0.2401263507232179,0.030228210997710888,0.0,0.15992762822499224,1,1,0,0,train
2-(2-ethoxyethoxy)ethyl acetate,CCOCCOCCOC(C)=O,0.7539645195999999,train,TOX6905,0,train,0,1,3,0,0,0,0,0,0,72,C8H16O4,176.104858992,96.08799999999998,16.127999999999993,0.0,63.996,8,16,0,4,0.5452977095771002,0.09152611626903953,0.0,0.36317617415386017,4,0,0,0,train
"butane-1,4-diol",OCCCCO,1.0451691789,train,TOX4666,0,train,0,0,0,2,0,0,0,0,0,38,C4H10O2,90.06807956,48.044,10.079999999999998,0.0,31.998,4,10,0,2,0.5330995761301347,0.11184838330263419,0.0,0.3550520405672311,2,2,0,0,train
"hexamethyl-1,3,5,2,4,6-trioxatrisilinane",C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,0.652738306,train,TOX7185,0,train,0,0,0,0,0,0,0,0,0,72,C6H18O3Si3,222.056374026,72.06599999999999,18.14399999999999,0.0,47.997,6,18,0,3,0.32394309217180234,0.08155889690513113,0.0,0.2157507922594566,3,0,0,0,train
"propane-1,2,3-triol",OCC(O)CO,1.0357686635,train,TOX662,0,train,0,0,0,3,0,0,0,0,0,38,C3H8O3,92.047344116,36.033,8.064,0.0,47.997,3,8,0,3,0.39126327448042214,0.087562707668252,0.0,0.5211740178513258,3,3,0,0,train
"butan-2-one O,O',O''-(methylsilylidyne)trioxime",CC/C(C)=N/O[Si](C)(O/N=C(\C)CC)O/N=C(\C)CC,-0.4792340167,train,TOX7823,0,train,0,0,0,0,0,0,0,0,0,116,C13H27N3O3Si,301.18216825400003,156.14299999999997,27.215999999999983,42.021,47.997,13,27,3,3,0.5179507932980164,0.09027973582164305,0.13939024026165728,0.15921356849762652,6,0,0,0,train
"1,2-dimethyl-4-nitrobenzene",Cc1ccc([N+](=O)[O-])cc1C,-3.1794512484,train,TOX5133,0,train,0,0,0,0,0,0,0,0,0,58,C8H9NO2,151.063328528,96.08799999999998,9.072,14.007,31.998,8,9,1,2,0.6356497866569641,0.060013892104653854,0.09266033804121325,0.21167598319716868,2,0,0,0,train
1-chloro-2-(chloromethyl)benzene,ClCc1ccccc1Cl,-3.2069094899,train,TOX7241,0,train,0,0,0,0,0,2,0,0,0,48,C7H6Cl2,159.984655552,84.07699999999998,6.048,0.0,0.0,7,6,0,0,0.5221168594866827,0.03755798572945583,0.0,0.0,0,0,0,0,train
2-phenylacetonitrile,N#CCc1ccccc1,-3.0687460001,train,TOX1492,0,train,0,0,0,0,0,0,0,0,0,44,C8H7N,117.057849224,96.08799999999998,7.056,14.007,0.0,8,7,1,0,0.8202064002868095,0.060229959624757815,0.11956364008843293,0.0,1,0,0,0,train
tridecan-1-ol,CCCCCCCCCCCCCO,-3.3018240282,train,TOX1947,0,train,0,0,0,1,0,0,0,0,0,86,C13H28O,200.21401551600002,156.14299999999997,28.223999999999982,0.0,15.999,13,28,0,1,0.7792889013106016,0.14086222213349564,0.0,0.07984887655590271,1,1,0,0,train
undecan-2-one,CCCCCCCCCC(C)=O,-4.2018206695,train,TOX1943,0,train,0,1,0,0,0,0,0,0,1,72,C11H22O,170.167065324,132.12099999999998,22.175999999999988,0.0,15.999,11,22,0,1,0.7758314933997275,0.13022032226241362,0.0,0.0939481843378588,1,0,0,0,train
"5-chloro-2-(2,4-dichlorophenoxy)phenol",Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,-4.4617160697000005,train,TOX12498,0,test,0,0,1,1,0,3,0,0,0,88,C12H7Cl3O2,287.951162504,144.13199999999998,7.056,0.0,31.998,12,7,0,2,0.49778790861524114,0.024369269025540076,0.0,0.11051131948401804,2,1,1,0,train
dodecan-1-ol,CCCCCCCCCCCCO,-4.9847464515,train,TOX6918,0,train,0,0,0,1,0,0,0,0,0,80,C12H26O,186.198365452,144.13199999999998,26.207999999999984,0.0,15.999,12,26,0,1,0.7734934715759986,0.1406468855151095,0.0,0.08585964290889188,1,1,0,0,train
"(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan",CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H]21,-5.0994877858,train,TOX27113,0,test,0,0,1,0,0,0,0,0,0,98,C16H28O,236.21401551600002,192.17599999999996,28.223999999999982,0.0,15.999,16,28,0,1,0.8129306807558407,0.11939136798379008,0.0,0.06767795126036914,1,0,0,4,train
2-methyloctyl prop-2-enoate,C=CC(=O)OCCCCCCCC(C)C,-5.1999126975,train,TOX7386,0,train,0,1,1,0,0,0,0,0,0,88,C13H24O2,212.177630008,156.14299999999997,24.191999999999986,0.0,31.998,13,24,0,2,0.7353685013634244,0.11393424479473276,0.0,0.1506972538418428,2,0,0,0,train
2-methylundecanal,CCCCCCCCCC(C)C=O,-5.151636178,train,TOX27629,0,train,0,1,0,0,0,0,0,0,0,78,C12H24O,184.182715388,144.13199999999998,24.191999999999986,0.0,15.999,12,24,0,1,0.7819534187269086,0.13124786380429998,0.0,0.0867987174687912,1,0,0,1,train
"2,2-dimethylpropane-1,3-diyl dibenzoate",CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,-5.4227803586,train,TOX18822,0,train,0,2,2,0,0,0,0,0,0,120,C19H20O4,312.13615912,228.20899999999995,20.15999999999999,0.0,63.996,19,20,0,4,0.7305844124661852,0.06453988122869075,0.0,0.2048757063051238,4,0,0,0,train
9H-carbazole,c1ccc2c(c1)[nH]c1ccccc12,-5.2104276195,train,TOX248,0,train,0,0,0,0,0,0,0,0,0,62,C12H9N,167.073499288,144.13199999999998,9.072,14.007,0.0,12,9,1,0,0.8619767838240306,0.05425480381075408,0.08376841236521522,0.0,0,1,0,0,train
"1,2-dicyclohexyl benzene-1,2-dicarboxylate",O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,-5.5126055421,train,TOX5021,0,train,0,2,2,0,0,0,0,0,0,130,C20H26O4,330.183109312,240.21999999999994,26.207999999999984,0.0,63.996,20,26,0,4,0.7270053022782842,0.0793162724257317,0.0,0.19367842529598323,4,0,0,0,train
methyl undec-10-enoate,C=CCCCCCCCCC(=O)OC,-5.3975153521,train,TOX26566,0,valid,0,1,1,0,0,0,0,0,0,82,C12H22O2,198.161979944,144.13199999999998,22.175999999999988,0.0,31.998,12,22,0,2,0.7268161326434903,0.11182717618226372,0.0,0.1613566911742459,2,0,0,0,train
Estrone,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,-5.5511481213,train,TOX2367,0,test,0,1,0,1,0,0,0,0,1,106,C18H22O2,270.161979944,216.19799999999995,22.175999999999988,0.0,31.998,18,22,0,2,0.7996316186587368,0.08202032754871064,0.0,0.1183480537925525,2,1,0,4,train
"2,6-di-tert-butyl-4-methylphenol",Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,-5.462311288,train,TOX216,0,test,0,0,0,1,0,0,0,0,0,90,C15H24O,220.182715388,180.16499999999996,24.191999999999986,0.0,15.999,15,24,0,1,0.8176087785220278,0.10978598268256815,0.0,0.0726052387954038,1,1,0,0,train
"4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline",CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,-5.8485879471,train,TOX28166,0,train,0,0,0,0,0,0,2,2,0,124,C21H30N2,310.24089896,252.23099999999994,30.23999999999998,28.014,0.0,21,30,2,0,0.8123774095366922,0.0973960094690564,0.0902265809942509,0.0,2,2,0,0,train
2-ethylhexyl benzoate,CCCCC(CC)COC(=O)c1ccccc1,-5.767784581,train,TOX21654,0,train,0,1,1,0,0,0,0,0,0,94,C15H22O2,234.161979944,180.16499999999996,22.175999999999988,0.0,31.998,15,22,0,2,0.7688220910731887,0.09463213549601214,0.0,0.136545773430799,2,0,0,1,train
"3,3,5-trimethylcyclohexyl 2-hydroxybenzoate",CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,-5.816819421799999,train,TOX6241,0,train,0,1,1,1,0,0,0,0,0,104,C16H22O3,262.156894564,192.17599999999996,22.175999999999988,0.0,47.997,16,22,0,3,0.7325204212709023,0.08452862408471154,0.0,0.18295095464438593,3,1,0,2,train
"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylprop-2-enoate",C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,-6.058168845700001,train,TOX27558,0,train,0,1,1,0,0,13,0,0,0,160,C12H9F13O2,432.03949638800003,144.13199999999998,9.072,0.0,31.998,12,9,0,2,0.3335030172892525,0.020991447928621672,0.0,0.0740392802932139,2,0,1,0,train
tetradecan-1-ol,CCCCCCCCCCCCCCO,-5.787142557,train,TOX6926,0,train,0,0,0,1,0,0,0,0,0,92,C14H30O,214.22966558000002,168.15399999999997,30.23999999999998,0.0,15.999,14,30,0,1,0.7843259807922834,0.14104938127644087,0.0,0.07462463793127576,1,1,0,0,train
oxacyclohexadecan-2-one,O=C1CCCCCCCCCCCCCCO1,-5.9037897228,train,TOX24359,0,test,0,1,1,0,0,0,0,0,0,100,C15H28O2,240.208930136,180.16499999999996,28.223999999999982,0.0,31.998,15,28,0,2,0.7494789651686656,0.11741067528610113,0.0,0.13311035954523337,2,0,0,0,train
2-dodecyloxirane,CCCCCCCCCCCCC1CO1,-5.9846848009,train,TOX5249,0,train,0,0,1,0,0,0,0,0,0,90,C14H28O,212.21401551600002,168.15399999999997,28.223999999999982,0.0,15.999,14,28,0,1,0.7917712369983567,0.13289574671456886,0.0,0.07533301628707442,1,0,0,1,train
ethenyl[(ethenyldimethylsilyl)oxy]dimethylsilane,C=C[Si](C)(C)O[Si](C)(C)C=C,-5.9544825522,train,TOX18810,0,train,0,0,0,0,0,0,0,0,0,64,C8H18OSi2,186.089618256,96.08799999999998,18.14399999999999,0.0,15.999,8,18,0,1,0.5154852657950784,0.09733748920349991,0.0,0.08583016367762324,1,0,0,0,train
bis(8-methylnonyl) phenyl phosphite,CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1,-6.382029914199999,train,TOX7877,0,test,0,0,0,0,0,0,0,0,0,174,C26H47O3P,438.32628199399994,312.28600000000006,47.37600000000002,0.0,47.997,26,47,0,3,0.7119528170475088,0.10800828938999117,0.0,0.10942405154194959,3,0,1,0,train
"2-methyl-9,10-dihydroanthracene-9,10-dione",Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,-6.1171462485,train,TOX21439,1,train,0,2,0,0,0,0,0,0,2,82,C15H10O2,222.06807956,180.16499999999996,10.079999999999998,0.0,31.998,15,10,0,2,0.8106667026633009,0.04535575923651138,0.0,0.14397753810018765,2,0,0,0,train
"1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione",O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,-6.2534935167,train,TOX24464,0,train,0,2,0,2,0,0,0,0,2,88,C14H8O4,240.042258736,168.15399999999997,8.064,0.0,63.996,14,8,0,4,0.7000174844097347,0.03357006669053428,0.0,0.2664124488997311,4,2,0,0,train
"1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea",O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,-6.4577264198,train,TOX6214,0,train,0,1,0,0,0,3,0,0,0,98,C13H9Cl3N2O,313.978045948,156.14299999999997,9.072,28.014,15.999,13,9,2,1,0.49477006340565355,0.028746431253505372,0.08876791502818557,0.05069600458827519,1,2,1,0,train
3-hydroxy-N-(3-nitrophenyl)-2-naphthamide,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,-6.6438656239,train,TOX24544,0,test,0,1,0,1,0,0,0,0,0,114,C17H12N2O4,308.079706864,204.18699999999995,12.095999999999997,28.014,63.996,17,12,2,4,0.6623147460370489,0.03923540268510798,0.0908681027464133,0.2075817485314295,4,2,0,0,train
methyl myristate,CCCCCCCCCCCCCC(=O)OC,-6.6497381608,train,TOX7019,0,train,0,1,1,0,0,0,0,0,0,102,C15H30O2,242.2245802,180.16499999999996,30.23999999999998,0.0,31.998,15,30,0,2,0.7432457519090111,0.12475093130035515,0.0,0.13200331679063382,2,0,0,0,train
N-{2-[(2-benzamidophenyl)disulfanyl]phenyl}benzamide,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,-6.9782870605,train,TOX21629,0,train,0,2,0,0,0,0,0,0,0,158,C26H20N2O2S2,456.09661988,312.28600000000006,20.15999999999999,28.014,31.998,26,20,2,2,0.6839497844903107,0.04415320461155689,0.061354557241475954,0.07008007148614077,4,2,1,0,train
"1,2-bis(2-ethylhexyl) benzene-1,2-dicarboxylate",CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,-6.9789083532000005,train,TOX607,0,train,0,2,2,0,0,0,0,0,0,158,C24H38O4,390.277009696,288.264,38.303999999999995,0.0,63.996,24,38,0,4,0.7380710971825355,0.09807355516637468,0.0,0.16385534765108908,4,0,1,2,train
"1,2-bis(propan-2-yl)benzene; 1,3-bis(propan-2-yl)benzene; 1,4-bis(propan-2-yl)benzene",CC(C)c1ccccc1C(C)C,-6.6027992709,train,TOX7858,0,train,0,0,0,0,0,0,0,0,0,66,C12H18,162.140850576,144.13199999999998,18.14399999999999,0.0,0.0,12,18,0,0,0.8881904902758265,0.11180950972417361,0.0,0.0,0,0,0,0,train
"1,3-diisopropylbenzene",CC(C)c1cccc(C(C)C)c1,-6.6027992709,train,TOX6640,0,train,0,0,0,0,0,0,0,0,0,66,C12H18,162.140850576,144.13199999999998,18.14399999999999,0.0,0.0,12,18,0,0,0.8881904902758265,0.11180950972417361,0.0,0.0,0,0,0,0,train
hexadecanoic acid,CCCCCCCCCCCCCCCC(=O)O,-6.806908841,train,TOX1602,0,train,1,1,0,1,0,0,0,0,0,108,C16H32O2,256.240230264,192.17599999999996,32.25599999999998,0.0,31.998,16,32,0,2,0.7494286939905629,0.12578871426900126,0.0,0.12478259174043604,2,1,1,0,train
"octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane",C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,-6.953686490700001,train,TOX7205,0,train,0,0,0,0,0,0,0,0,0,96,C8H24O4Si4,296.07516536799994,96.08799999999998,24.191999999999986,0.0,63.996,8,24,0,4,0.3239430921718022,0.0815588969051311,0.0,0.21575079225945654,4,0,0,0,train
"1-hydroxy-4-[(4-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione",Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1,-7.5491813124,train,TOX6293,0,train,0,2,0,1,0,0,1,0,2,122,C21H15NO3,329.10519334,252.23099999999994,15.119999999999994,14.007,47.997,21,15,1,3,0.765833219474427,0.04590791091679188,0.04252857858541694,0.14573029102336382,4,2,0,0,train
methyl palmitate,CCCCCCCCCCCCCCCC(=O)OC,-7.8300382351,train,TOX9149,0,train,0,1,1,0,0,0,0,0,0,114,C17H34O2,270.255880328,204.18699999999995,34.271999999999984,0.0,31.998,17,34,0,2,0.7549702910259302,0.1267188499465719,0.0,0.11831085902749794,2,0,1,0,train
"1,2-Benzenedicarboxylic acid, di-C9-11-branched alkyl esters, C10-rich",CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,-9.4195398078,train,TOX8666,0,train,0,2,2,0,0,0,0,0,0,182,C28H46O4,446.33960995199993,336.3080000000001,46.368000000000016,0.0,63.996,28,46,0,4,0.7529193681269473,0.10380771572876736,0.0,0.14327291614428472,4,0,1,0,train
4-(2-phenylpropan-2-yl)phenol,CC(C)(c1ccccc1)c1ccc(O)cc1,-4.0964847072,train,TOX2536,0,test,0,0,0,1,0,0,0,0,0,82,C15H16O,212.120115132,180.16499999999996,16.127999999999993,0.0,15.999,15,16,0,1,0.848665988355661,0.07597083262675934,0.0,0.07536317901757958,1,1,0,0,train
methyl methanesulfonate,COS(C)(=O)=O,-0.0419214127999999,train,TOX845,0,train,0,0,0,0,0,0,0,0,0,38,C2H6O3S,110.003765052,24.022,6.048,0.0,47.997,2,6,0,3,0.218116113098589,0.05491492182250714,0.0,0.4358054733324859,3,0,0,0,train
"4,7,7-trimethylbicyclo[3.1.1]hept-3-ene",CC1=CCC2CC1C2(C)C,-3.7725704235,train,TOX6501,0,train,0,0,0,0,0,0,0,0,0,56,C10H16,136.125200512,120.10999999999997,16.127999999999993,0.0,0.0,10,16,0,0,0.8816189315756248,0.11838106842437494,0.0,0.0,0,0,0,2,train
"N,N-dimethylhexadecan-1-amine",CCCCCCCCCCCCCCCCN(C)C,-4.6524349135000005,train,TOX6924,0,train,0,0,0,0,0,0,0,0,0,116,C18H39N,269.308250248,216.19799999999995,39.312,14.007,0.0,18,39,1,0,0.802168323333964,0.14586092899520256,0.051970747670833393,0.0,1,0,1,0,train
"(1E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pent-1-en-3-one; (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one; (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one; (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one",CCC(=O)/C=C/C1C(C)=CCCC1(C)C,-3.9923409786,train,TOX6240,0,test,0,1,0,0,0,0,0,0,1,84,C14H22O,206.167065324,168.15399999999997,22.175999999999988,0.0,15.999,14,22,0,1,0.8149799591913885,0.1074788323502755,0.0,0.07754120845833598,1,0,0,1,train
"1,1'-sulfonyldibenzene",O=S(=O)(c1ccccc1)c1ccccc1,-4.1928799405,train,TOX21892,0,train,0,0,0,0,0,0,0,0,0,76,C12H10O2S,218.04015056,144.13199999999998,10.079999999999998,0.0,31.998,12,10,0,2,0.6603169367363487,0.046179854038675625,0.0,0.14659354856443876,2,0,0,0,train
1-(morpholin-4-yl)prop-2-en-1-one,C=CC(=O)N1CCOCC1,0.8502575853000001,train,TOX24947,0,train,0,1,1,0,0,0,0,0,0,56,C7H11NO2,141.078978592,84.07699999999998,11.087999999999997,14.007,31.998,7,11,1,2,0.5955727137493801,0.0785435999149961,0.09922079761989092,0.22666288871573284,2,0,0,0,train
1-methoxypropan-2-ol,COCC(C)O,1.0451691789,train,TOX4284,0,test,0,0,1,1,0,0,0,0,0,38,C4H10O2,90.06807956,48.044,10.079999999999998,0.0,31.998,4,10,0,2,0.5330995761301347,0.11184838330263419,0.0,0.3550520405672311,2,1,0,1,train
2-sulfanylacetic acid,O=C(O)CS,-1.9643492148,train,TOX6141,0,test,1,1,0,1,1,0,0,0,0,30,C2H4O2S,91.993200368,24.022,4.032,0.0,31.998,2,4,0,2,0.26077139352359446,0.043769472095875984,0.0,0.34735505161801583,3,2,0,0,train
2-[2-(dimethylamino)ethoxy]ethan-1-ol,CN(C)CCOCCO,-0.1244748796,train,TOX7427,0,train,0,0,1,1,0,0,0,0,0,56,C6H15NO2,133.11027872,72.06599999999999,15.119999999999994,14.007,31.998,6,15,1,2,0.5410725949951573,0.11352118386377454,0.10516476338491339,0.24024145775615469,3,1,0,0,train
triphenylphosphane,c1ccc(P(c2ccccc2)c2ccccc2)cc1,-6.201301100399999,train,TOX6251,0,test,0,0,0,0,0,0,0,0,0,92,C18H15P,262.09113711000003,216.19799999999995,15.119999999999994,0.0,0.0,18,15,0,0,0.824264560108581,0.057645677336708674,0.0,0.0,0,0,0,0,train
17-hydroxyandrostan-3-one,C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,-4.9189988507,train,TOX2364,0,test,0,1,0,1,0,0,0,0,1,118,C19H30O2,290.2245802,228.20899999999995,30.23999999999998,0.0,31.998,19,30,0,2,0.7857164990514617,0.10411538077514994,0.0,0.1101681201733879,2,1,0,7,train
(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],-6.6230386723,train,TOX4160,0,train,0,2,3,0,0,4,0,0,0,166,C19H15ClF3NO7,461.04891416000004,228.20899999999995,15.119999999999994,14.007,111.993,19,15,1,7,0.4941984858459511,0.03274314819306329,0.03033288867329614,0.24252667960223134,7,0,1,1,train
"2-tert-butylbenzene-1,4-diol",CC(C)(C)c1cc(O)ccc1O,-1.220683278,train,TOX220,0,train,0,0,0,2,0,0,0,0,0,66,C10H14O2,166.099379688,120.10999999999997,14.111999999999995,0.0,31.998,10,14,0,2,0.7225965587775237,0.08489953074238958,0.0,0.19250391048008667,2,2,0,0,train
4-methoxy-2-nitroaniline,COc1ccc(N)c([N+](=O)[O-])c1,-1.2257020372,train,TOX24750,0,test,0,0,1,0,0,0,1,1,0,64,C7H8N2O3,168.053492116,84.07699999999998,8.064,28.014,47.997,7,8,2,3,0.5000059470003329,0.047956610685570195,0.16659926732955896,0.2854381749845378,4,1,0,0,train
"1H-1,3-benzodiazole-2-thiol",S=c1[nH]c2ccccc2[nH]1,-2.176687281,train,TOX5536,0,train,0,0,0,0,0,0,0,0,0,50,C7H6N2S,150.025169192,84.07699999999998,6.048,28.014,0.0,7,6,2,0,0.5597446173921148,0.04026470314101967,0.18650386802125082,0.0,1,2,0,0,train
decahydronaphthalene,C1CCC2CCCCC2C1,-4.1406777053,train,TOX4912,0,train,0,0,0,0,0,0,0,0,0,58,C10H18,138.140850576,120.10999999999997,18.14399999999999,0.0,0.0,10,18,0,0,0.8687632907546977,0.13123670924530206,0.0,0.0,0,0,0,0,train
"(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate",CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,-5.7200550602,train,TOX1241,0,train,0,1,1,0,0,0,0,0,0,216,C36H60O2,524.45933116,432.3960000000003,60.480000000000054,0.0,31.998,36,60,0,2,0.8238091427656923,0.11522765463711293,0.0,0.06096320259719472,2,0,2,0,train
"1,2-Dihydro-2,2,4-trimethylquinoline, oligomers",CC1=CC(C)(C)Nc2ccccc21,-5.238695803500001,train,TOX5070,0,train,0,0,0,0,0,0,1,0,0,68,C12H15N,173.12044948,144.13199999999998,15.119999999999994,14.007,0.0,12,15,1,0,0.8318875209945802,0.08726819386005917,0.0808442851453604,0.0,1,1,0,0,train
2-[2-(2-{[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl]oxy}ethoxy)ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate,Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,-5.7684649408,train,TOX24236,0,valid,0,2,4,2,0,0,0,0,0,234,C34H50O8,586.35056856,408.37400000000025,50.40000000000003,0.0,127.99199999999999,34,50,0,8,0.6959742043676697,0.08589454740049696,0.0,0.21813124823183336,8,2,2,0,train
2-benzoyl-5-(octyloxy)phenol,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,-5.5137980476,train,TOX7441,0,train,0,1,1,1,0,0,0,0,1,128,C21H26O3,326.18819469199997,252.23099999999994,26.207999999999984,0.0,47.997,21,26,0,3,0.7726813219130241,0.08028526265485418,0.0,0.14703341543212145,3,1,1,0,train
2-hexyldecan-1-ol,CCCCCCCCC(CO)CCCCCC,-5.3846168146,train,TOX21265,0,train,0,0,0,1,0,0,0,0,0,104,C16H34O,242.26096570800001,192.17599999999996,34.271999999999984,0.0,15.999,16,34,0,1,0.7926515898320047,0.141358729949226,0.0,0.06598968021876948,1,1,1,1,train
"2-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-4-methylphenol",Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,-5.4994176265,train,TOX16438,0,test,0,0,0,1,0,1,0,0,0,114,C17H18ClN3O,315.113839876,204.18699999999995,18.14399999999999,42.021,15.999,17,18,3,1,0.6465624247951258,0.05745335714557126,0.13306037922255573,0.050661169586199026,4,1,0,0,train
octadecan-1-ol,CCCCCCCCCCCCCCCCCCO,-5.432168875,train,TOX6935,0,train,0,0,0,1,0,0,0,0,0,116,C18H38O,270.292265836,216.19799999999995,38.303999999999995,0.0,15.999,18,38,0,1,0.7992502800359336,0.14160391273969417,0.0,0.059145807224372585,1,1,1,0,train
zinc(2+) ion bis((dibutylcarbamothioyl)sulfanide),CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2],-5.6759230824,train,TOX1462,1,valid,0,0,0,0,0,0,0,0,0,144,C18H36N2S4Zn,472.105275352,216.19799999999995,36.28799999999999,28.014,0.0,18,36,2,0,0.4559619367383865,0.07653145154146924,0.059081571965462966,0.0,4,0,1,0,train
triethoxy(octyl)silane,CCCCCCCC[Si](OCC)(OCC)OCC,-6.3277407884000025,train,TOX9246,0,train,0,0,0,0,0,0,0,0,0,110,C14H32O3Si,276.212071414,168.15399999999997,32.25599999999998,0.0,47.997,14,32,0,3,0.6081672953745664,0.11666118129572893,0.0,0.1735920981724673,3,0,0,0,train
"1,2-Benzenedicarboxylic acid, di-C8-10-branched alkyl esters, C9-rich",CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,-6.6218178985,train,TOX2521,0,train,0,2,2,0,0,0,0,0,0,170,C26H42O4,418.308309824,312.28600000000006,42.336000000000006,0.0,63.996,26,42,0,4,0.7459927666751066,0.1011327749881753,0.0,0.15287445833671734,4,0,1,0,train
"1,6-bis(2-ethylhexyl) hexanedioate",CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,-6.5688749453,train,TOX606,0,test,0,2,2,0,0,0,0,0,0,154,C22H42O4,370.308309824,264.24199999999996,42.336000000000006,0.0,63.996,22,42,0,4,0.7130613588648956,0.11424438843523826,0.0,0.17269425269986555,4,0,1,2,train
"1,6-bis(2-methylnonyl) hexanedioate",CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C,-6.6301043221,train,TOX7924,0,test,0,2,2,0,0,0,0,0,0,178,C26H50O4,426.37091008,312.28600000000006,50.40000000000003,0.0,63.996,26,50,0,4,0.7318940100590131,0.1181207550353659,0.0,0.1499852349056205,4,0,1,0,train
"1,6-bis(7-methyloctyl) hexanedioate",CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,-6.6005678007,train,TOX7982,0,test,0,2,2,0,0,0,0,0,0,166,C24H46O4,398.339609952,288.264,46.368000000000016,0.0,63.996,24,46,0,4,0.7231403714741559,0.11631897408109813,0.0,0.16054065444474538,4,0,1,0,train
"2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate",CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,-6.5580902807,train,TOX5299,0,train,0,1,1,0,0,0,0,0,0,140,C24H27NO2,361.20417910400005,288.264,27.215999999999983,14.007,31.998,24,27,1,2,0.7974438773393087,0.07528943109672595,0.03874849578820698,0.08851819577575833,3,0,1,1,train
2-octyldodecan-1-ol,CCCCCCCCCCC(CO)CCCCCCCC,-6.4750243489,train,TOX16288,0,train,0,0,0,1,0,0,0,0,0,128,C20H42O,298.323565964,240.21999999999994,42.336000000000006,0.0,15.999,20,42,0,1,0.8046088660380832,0.1418030178694043,0.0,0.05358811609251227,1,1,1,1,train
Naphthalic anhydride,O=C1OC(=O)c2cccc3cccc1c23,-6.2970532498,train,TOX6505,0,test,0,2,1,0,0,0,0,0,0,72,C12H6O3,198.03169405199998,144.13199999999998,6.048,0.0,47.997,12,6,0,3,0.7272892414356863,0.030518173148246272,0.0,0.2421925854160675,3,0,0,0,train
"[phenyl(2,4,6-trimethylbenzoyl)phosphoryl](2,4,6-trimethylphenyl)methanone",Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,-6.6216674424,train,TOX24597,0,test,0,2,0,0,0,0,0,0,0,154,C26H27O3P,418.169781354,312.28600000000006,27.215999999999983,0.0,47.997,26,27,0,3,0.7462512515741756,0.06503645396477187,0.0,0.11469557175731764,3,0,1,0,train
"2,5-bis(1,1-dimethylpropyl)benzene-1,4-diol",CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,-6.4955131172000025,train,TOX24992,0,train,0,0,0,2,0,0,0,0,0,102,C16H26O2,250.193280072,192.17599999999996,26.207999999999984,0.0,31.998,16,26,0,2,0.767531212307594,0.10467206109065344,0.0,0.12779672660175256,2,2,0,0,train
"1,6-bis(2-methylheptyl) hexanedioate",CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C,-6.8699049410000015,train,TOX7388,0,train,0,2,2,0,0,0,0,0,0,154,C22H42O4,370.308309824,264.24199999999996,42.336000000000006,0.0,63.996,22,42,0,4,0.7130613588648955,0.11424438843523825,0.0,0.17269425269986552,4,0,1,0,train
2-tetradecyloxirane,CCCCCCCCCCCCCCC1CO1,-6.6820204584,train,TOX5245,0,train,0,0,1,0,0,0,0,0,0,102,C16H32O,240.24531564400002,192.17599999999996,32.25599999999998,0.0,15.999,16,32,0,1,0.7992979274719151,0.13415907266533844,0.0,0.0665429998627465,1,0,1,1,train
"(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine",CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,-4.4645461779,train,TOX3640,0,train,0,0,0,0,0,0,0,0,0,114,C21H25N,291.1986998,252.23099999999994,25.199999999999985,14.007,0.0,21,25,1,0,0.8654705288946533,0.08646779074794635,0.0480616803574002,0.0,1,0,0,0,train
"1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,-7.3970339946,train,TOX26560,0,train,0,0,0,0,0,18,0,0,0,158,C8BrF17,497.89119184000003,96.08799999999998,0.0,0.0,0.0,8,0,0,0,0.19257733115813352,0.0,0.0,0.0,0,0,1,0,train
trixylyl phosphate,Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1,-7.312230264299999,train,TOX6267,0,train,0,0,0,0,0,0,0,0,0,152,C24H27O4P,410.164695974,288.264,27.215999999999983,0.0,63.996,24,27,0,4,0.7023120964794735,0.06630771104884876,0.0,0.1559166768181264,4,0,1,0,train
tris(2-ethylhexyl) phosphate,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,-8.85998044,train,TOX1414,0,train,0,0,0,0,0,0,0,0,0,176,C24H51O4P,434.35249674199997,288.264,51.40800000000003,0.0,63.996,24,51,0,4,0.6632216858932173,0.11827665066882626,0.0,0.14723841690402664,4,0,1,3,train
"2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone",CC1COc2ccccc2N1C(=O)C(Cl)Cl,-3.8353901487,train,TOX9572,1,train,0,1,1,0,0,2,0,0,0,86,C11H11Cl2NO2,259.016683952,132.12099999999998,11.087999999999997,14.007,31.998,11,11,1,2,0.5079232661848376,0.04262648008611409,0.05384822389666308,0.12301245578963556,2,0,0,1,train
4-(propan-2-yl)benzene-1-sulfonic acid,CC(C)c1ccc(S(=O)(=O)O)cc1,0.6127511139,train,TOX24932,0,train,0,0,0,0,0,0,0,0,0,72,C9H12O3S,200.050715244,108.09899999999998,12.095999999999997,0.0,47.997,9,12,0,3,0.5397959642263268,0.06040177969529458,0.0,0.2396746213653319,3,1,0,0,train
2-(carboxyoxy)ethyl hydrogen carbonate,O=C1OCCO1,0.9461910524,train,TOX6600,0,valid,0,1,2,0,0,0,0,0,0,34,C3H4O3,88.016043988,36.033,4.032,0.0,47.997,3,4,0,3,0.4091776248552157,0.045785923553859784,0.0,0.5450364515909246,3,0,0,0,train
2-methylidenebutanedioic acid,C=C(CC(=O)O)C(=O)O,-0.2250282975,train,TOX6608,0,valid,2,2,0,2,0,0,0,0,0,50,C5H6O4,130.026608672,60.05499999999999,6.048,0.0,63.996,5,6,0,4,0.46161000468873703,0.04648767477075151,0.0,0.49190232054051153,4,2,0,0,train
"(2,5-dioxoimidazolidin-4-yl)urea",NC(=O)NC1NC(=O)NC1=O,-1.5087824856999998,train,TOX43,0,train,0,3,0,0,0,0,0,1,0,60,C4H6N4O3,158.043990052,48.044,6.048,56.028,47.997,4,6,4,3,0.30385094581860267,0.03825015652965842,0.3543452000733634,0.3035536975783755,3,4,0,1,train
N-Butylphosphorothioic triamide,CCCCNP(N)(N)=S,-0.7730339165000001,train,TOX24747,0,train,0,0,0,0,0,0,3,2,0,56,C4H14N3PS,167.064605078,48.044,14.111999999999995,42.021,0.0,4,14,3,0,0.287313566721286,0.08439282852324508,0.2512947170759129,0.0,1,3,0,0,train
tempone,CC1(C)CC(=O)CC(C)(C)N1[O],0.1034125496,train,TOX24905,0,test,0,1,0,0,0,0,0,0,1,69,C9H16NO2,170.118103752,108.09899999999998,16.127999999999993,14.007,31.998,9,16,1,2,0.6350098688848159,0.09474129423375155,0.08228182715353165,0.18796700972790076,2,0,0,0,train
methyl 2-aminobenzoate,COC(=O)c1ccccc1N,-1.7338470451,train,TOX5567,0,train,0,1,1,0,0,0,1,1,0,58,C8H9NO2,151.063328528,96.08799999999998,9.072,14.007,31.998,8,9,1,2,0.6356497866569643,0.06001389210465386,0.09266033804121326,0.2116759831971687,3,1,0,0,train
"benzene-1,3,5-tricarboxylic acid",O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1,-1.9422995529,train,TOX1488,0,train,3,3,0,3,0,0,0,0,0,78,C9H6O6,210.01643791200001,108.09899999999998,6.048,0.0,95.994,9,6,0,6,0.5144117521092979,0.028780675831941414,0.0,0.45680757205876055,6,3,0,0,train
disodium sulfate,O=S(=O)([O-])[O-].[Na+].[Na+],0.1263337648,train,TOX1291,0,train,0,0,0,0,0,0,0,0,0,32,Na2O4S,141.93126804000002,0.0,0.0,0.0,63.996,0,0,0,4,0.0,0.0,0.0,0.4505396253247257,4,0,0,0,train
"2,2-bis(bromomethyl)propane-1,3-diol",OCC(CO)(CBr)CBr,-1.1304017512,train,TOX164,0,train,0,0,0,2,0,2,0,0,0,56,C5H10Br2O2,259.90475376,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.22926918657254877,0.03848194822498196,0.0,0.12215727969275525,2,2,0,0,train
cyclohexanone oxime,ON=C1CCCCC1,-0.8495729560999999,train,TOX1842,0,train,0,0,0,0,0,0,0,0,0,46,C6H11NO,113.084063972,72.06599999999999,11.087999999999997,14.007,15.999,6,11,1,1,0.636850477200424,0.0979851537645811,0.12378048780487803,0.14138388123011664,2,1,0,0,train
(2S)-pyrrolidine-2-carboxylic acid,O=C(O)C1CCCN1,1.1291356492,train,TOX21104,0,train,1,1,0,1,0,0,1,0,0,46,C5H9NO2,115.063328528,60.05499999999999,9.072,14.007,31.998,5,9,1,2,0.5216186637946009,0.07879651182989958,0.12166035507070143,0.2779244693047979,3,2,0,1,train
"N,N-dimethylcyclohexanamine",CN(C)C1CCCCC1,-0.9774881423,train,TOX6633,0,train,0,0,0,0,0,0,0,0,0,54,C8H17N,127.13609954399999,96.08799999999998,17.135999999999992,14.007,0.0,8,17,1,0,0.7552247486854616,0.1346841571629555,0.11009109415158254,0.0,1,0,0,0,train
2-(2-ethoxyethoxy)ethyl prop-2-enoate,C=CC(=O)OCCOCCOCC,-0.181251006,train,TOX24983,0,train,0,1,3,0,0,0,0,0,0,76,C9H16O4,188.104858992,108.09899999999998,16.127999999999993,0.0,63.996,9,16,0,4,0.5743134473470298,0.08568559634051097,0.0,0.34000095631245925,4,0,0,0,train
butanedinitrile,N#CCCC#N,0.1752408894,train,TOX6059,0,train,0,0,0,0,0,0,0,0,0,30,C4H4N2,80.037448128,48.044,4.032,28.014,0.0,4,4,2,0,0.5998751404669745,0.050343363715819704,0.34978149581720563,0.0,2,0,0,0,train
oxalic acid,O=C(O)C(=O)O,0.0790172102,train,TOX5816,0,train,2,2,0,2,0,0,0,0,0,34,C2H2O4,89.995308544,24.022,2.016,0.0,63.996,2,2,0,4,0.2668103161028056,0.02239154097341005,0.0,0.7107981429237844,4,2,0,0,train
2-(methylamino)ethan-1-ol,CNCCO,1.1242964559,train,TOX5603,0,train,0,0,0,1,0,0,1,0,0,32,C3H9NO,75.068413908,36.033,9.072,14.007,15.999,3,9,1,1,0.4797299996005912,0.12078124375923634,0.18648400367456167,0.21300475296561094,2,2,0,0,train
"N,N-dimethylformamide",CN(C)C=O,1.1361123296,train,TOX515,0,train,0,1,0,0,0,0,0,0,0,30,C3H7NO,73.052763844,36.033,7.056,14.007,15.999,3,7,1,1,0.4929612148573774,0.09653191052739586,0.19162733429099119,0.2188795403242356,1,0,0,0,train
3-chloro-2-methylaniline,Cc1c(N)cccc1Cl,-2.1510663204,train,TOX4815,0,train,0,0,0,0,0,1,1,1,0,48,C7H8ClN,141.034526936,84.07699999999998,8.064,14.007,0.0,7,8,1,0,0.5937599310739331,0.05694875036193248,0.09891879294637751,0.0,1,1,0,0,train
2-phenylethyl acetate,CC(=O)OCCc1ccccc1,-2.2317574452,train,TOX24506,0,test,0,1,1,0,0,0,0,0,0,64,C10H12O2,164.083729624,120.10999999999997,12.095999999999997,0.0,31.998,10,12,0,2,0.7314681737351098,0.07366446615185986,0.0,0.19486736011303013,2,0,0,0,train
2-(2-methylphenoxymethyl)oxirane,Cc1ccccc1OCC1CO1,-2.2911044462,train,TOX4862,0,test,0,0,2,0,0,0,0,0,0,64,C10H12O2,164.083729624,120.10999999999997,12.095999999999997,0.0,31.998,10,12,0,2,0.7314681737351099,0.07366446615185987,0.0,0.19486736011303016,2,0,0,1,train
"3,5,5-trimethylhexanal",CC(CC=O)CC(C)(C)C,-2.6759065954,train,TOX27107,0,test,0,1,0,0,0,0,0,0,0,60,C9H18O,142.135765196,108.09899999999998,18.14399999999999,0.0,15.999,9,18,0,1,0.7599654110600244,0.1275572615683131,0.0,0.11247732737166238,1,0,0,1,train
"1,2-dichlorobenzene",Clc1ccccc1Cl,-3.0533857998,train,TOX430,0,train,0,0,0,0,0,2,0,0,0,42,C6H4Cl2,145.969005488,72.06599999999999,4.032,0.0,0.0,6,4,0,0,0.4902315583249436,0.02742782509319475,0.0,0.0,0,0,0,0,train
(E)-anethole,C/C=C/c1ccc(OC)cc1,-3.1255398769,train,TOX87,0,test,0,0,1,0,0,0,0,0,0,58,C10H12O,148.088815004,120.10999999999997,12.095999999999997,0.0,15.999,10,12,0,1,0.8104314969130595,0.0816166795992038,0.0,0.10795182348773659,1,0,0,0,train
"2-(4-bromo-3-hydroxyquinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione",O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,-4.8670972664,train,TOX24503,1,test,0,2,0,1,0,1,0,0,2,112,C18H10BrNO3,366.98440528,216.19799999999995,10.079999999999998,14.007,47.997,18,10,1,3,0.5871977750376167,0.027377466823833598,0.03804327160728544,0.13036074158170055,4,1,0,0,train
2-methylprop-2-enoic acid,C=C(C)C(=O)O,0.0562733679,train,TOX5542,0,train,1,1,0,1,0,0,0,0,0,34,C4H6O2,86.036779432,48.044,6.048,0.0,31.998,4,6,0,2,0.5580671390405391,0.07025206179579511,0.0,0.37168079916366603,2,1,0,0,train
2-[(2-hydroxyethyl)amino]ethan-1-ol,OCCNCCO,0.9577927941,train,TOX1932,0,test,0,0,0,2,0,0,1,0,0,44,C4H11NO2,105.078978592,48.044,11.087999999999997,14.007,31.998,4,11,1,2,0.4569656733595214,0.10546239668242385,0.1332261715666226,0.30434575839143213,3,3,0,0,train
2-(2-{2-[2-(prop-2-enoyloxy)ethoxy]ethoxy}ethoxy)ethyl prop-2-enoate,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,-0.5000132962,train,TOX6107,1,train,0,2,5,0,0,0,0,0,0,120,C14H22O7,302.136553044,168.15399999999997,22.175999999999988,0.0,111.993,14,22,0,7,0.5562064414550001,0.07335201092870866,0.0,0.37044154761629117,7,0,0,0,train
sodium bromide,[Br-].[Na+],0.9635010857,train,TOX14903,0,train,0,0,0,0,0,1,0,0,0,8,BrNa,101.90810638,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0,0,train
2-ethoxyphenol,CCOc1ccccc1O,-1.1714515037,train,TOX22276,0,train,0,0,1,1,0,0,0,0,0,54,C8H10O2,138.06807956,96.08799999999998,10.079999999999998,0.0,31.998,8,10,0,2,0.695453295311437,0.07295571993109738,0.0,0.23159098475746573,2,1,0,0,train
dibromomethane,BrCBr,-1.2858947125,train,TOX1557,0,train,0,0,0,0,0,2,0,0,0,20,CH2Br2,171.852324264,12.011,2.016,0.0,0.0,1,2,0,0,0.06909425604740127,0.011597204245405127,0.0,0.0,0,0,0,0,train
1-[(2-hydroxypropyl)amino]propan-2-ol,CC(O)CNCC(C)O,0.815044373,train,TOX179,0,train,0,0,0,2,0,0,1,0,0,56,C6H15NO2,133.11027872,72.06599999999999,15.119999999999994,14.007,31.998,6,15,1,2,0.5410725949951573,0.11352118386377454,0.10516476338491339,0.24024145775615469,3,3,0,2,train
Methenamine,C1N2CN3CN1CN(C2)C3,0.7924026819,train,TOX692,0,train,0,0,0,0,0,0,0,0,0,56,C6H12N4,140.106196384,72.06599999999999,12.095999999999997,56.028,0.0,6,12,4,0,0.5140594906912047,0.0862829017761609,0.3996576075326343,0.0,4,0,0,0,train
2-ethyloxirane,CCC1CO1,0.080542298,train,TOX569,0,test,0,0,1,0,0,0,0,0,0,30,C4H8O,72.057514876,48.044,8.064,0.0,15.999,4,8,0,1,0.6662876003716699,0.11183380254344238,0.0,0.22187859708488775,1,0,0,1,train
ethyl acetate,CCOC(C)=O,-0.025404461,train,TOX2001,0,train,0,1,1,0,0,0,0,0,0,36,C4H8O2,88.052429496,48.044,8.064,0.0,31.998,4,8,0,2,0.5452977095771003,0.09152611626903957,0.0,0.36317617415386017,2,0,0,0,train
azepan-2-one,O=C1CCCCCN1,0.8601209136,train,TOX240,0,train,0,1,0,0,0,0,0,0,0,46,C6H11NO,113.084063972,72.06599999999999,11.087999999999997,14.007,15.999,6,11,1,1,0.636850477200424,0.0979851537645811,0.12378048780487803,0.14138388123011664,1,1,0,0,train
sodium 4-methylbenzene-1-sulfonate,Cc1ccc(S(=O)(=O)[O-])cc1.[Na+],0.6245331513,train,TOX7736,0,test,0,0,0,0,0,0,0,0,0,60,C7H7NaO3S,194.001359364,84.07699999999998,7.056,0.0,47.997,7,7,0,3,0.4329692512887061,0.036336109008327025,0.0,0.24716896599669388,3,0,0,0,train
bis(prop-2-en-1-yl)amine,C=CCNCC=C,-0.0790069571,train,TOX4918,0,train,0,0,0,0,0,0,1,0,0,40,C6H11N,97.08914935199999,72.06599999999999,11.087999999999997,14.007,0.0,6,11,1,0,0.7417173557291505,0.11411986290795688,0.14416278136289254,0.0,1,1,0,0,train
hexanedinitrile,N#CCCCCC#N,-0.1309124421,train,TOX1936,0,test,0,0,0,0,0,0,0,0,0,42,C6H8N2,108.06874825599999,72.06599999999999,8.064,28.014,0.0,6,8,2,0,0.6663892587660896,0.07456724367509987,0.25904349755881045,0.0,2,0,0,0,train
3-oxo-N-phenylbutanamide,CC(=O)CC(=O)Nc1ccccc1,-1.2990810635,train,TOX4397,0,train,0,2,0,0,0,0,0,0,1,68,C10H11NO2,177.078978592,120.10999999999997,11.087999999999997,14.007,31.998,10,11,1,2,0.6778101950869905,0.06257230408063068,0.07904493716246339,0.1805725636699153,2,1,0,0,train
"2-butyl-2-ethylpropane-1,3-diol",CCCCC(CC)(CO)CO,-1.2603343364,train,TOX21400,0,train,0,0,0,2,0,0,0,0,0,68,C9H20O2,160.14632988,108.09899999999998,20.15999999999999,0.0,31.998,9,20,0,2,0.6745352777101778,0.12579793706359155,0.0,0.19966678522623038,2,2,0,0,train
"2,6-dimethylaniline",Cc1cccc(C)c1N,-1.167514488,train,TOX6307,0,train,0,0,0,0,0,0,1,1,0,48,C8H11N,121.08914935199999,96.08799999999998,11.087999999999997,14.007,0.0,8,11,1,0,0.7929164981886896,0.09149798239026924,0.1155855194210409,0.0,1,1,0,0,train
"1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione",Cn1c(=O)c2[nH]cnc2n(C)c1=O,-1.3525852601,train,TOX1336,0,test,0,0,0,0,0,0,0,0,0,68,C7H8N4O2,180.064725496,84.07699999999998,8.064,56.028,31.998,7,8,4,2,0.4666614862877219,0.04475847408237913,0.31097814805153,0.177601891578369,5,1,0,0,train
trichloromethane,ClC(Cl)Cl,-1.1738343117,train,TOX306,0,train,0,0,0,0,0,3,0,0,0,26,CHCl3,117.91438307199999,12.011,1.008,0.0,0.0,1,1,0,0,0.10061317830756084,0.00844376685821508,0.0,0.0,0,0,0,0,train
oxolan-2-ylmethyl prop-2-enoate,C=CC(=O)OCC1CCCO1,-0.2954517157,train,TOX24884,0,train,0,1,2,0,0,0,0,0,0,62,C8H12O3,156.078644244,96.08799999999998,12.095999999999997,0.0,47.997,8,12,0,3,0.6152348877264199,0.0774486013023351,0.0,0.30731651097124496,3,0,0,1,train
"1,4-dimethyl (2Z)-but-2-enedioate",COC(=O)/C=C\C(=O)OC,-0.2672048758999999,train,TOX20765,0,train,0,2,2,0,0,0,0,0,0,56,C6H8O4,144.042258736,72.06599999999999,8.064,0.0,63.996,6,8,0,4,0.5000208151201032,0.05595104283751718,0.0,0.44402814204237967,4,0,0,0,train
"N-methylmethanaminium (2,4-dichlorophenoxy)acetate",CNC.O=C(O)COc1ccc(Cl)cc1Cl,0.4499772209,train,TOX4896,0,train,1,1,1,1,0,2,1,0,0,90,C10H13Cl2NO3,265.027248636,120.10999999999997,13.103999999999996,14.007,47.997,10,13,1,3,0.45133095850054844,0.049240203814763024,0.052633358885331646,0.18035577400009017,4,2,0,0,train
"benzene-1,4-diol",Oc1ccc(O)cc1,-0.1967366109,train,TOX716,0,valid,0,0,0,2,0,0,0,0,0,42,C6H6O2,110.036779432,72.06599999999999,6.048,0.0,31.998,6,6,0,2,0.6544790758500436,0.054925893635571064,0.0,0.2905950305143854,2,2,0,0,train
"3,4-dihydro-2H-pyran",C1=COCCC1,-1.0383982131,train,TOX21426,0,test,0,0,1,0,0,0,0,0,0,34,C5H8O,84.057514876,60.05499999999999,8.064,0.0,15.999,5,8,0,1,0.7139375638983332,0.09586533203357188,0.0,0.1901971040680948,1,0,0,0,train
"octane-1,2-diol",CCCCCCC(O)CO,-1.2899752166,train,TOX16646,0,train,0,0,0,2,0,0,0,0,0,62,C8H18O2,146.130679816,96.08799999999998,18.14399999999999,0.0,31.998,8,18,0,2,0.65710182589072,0.12407850646242216,0.0,0.2188196676468577,2,2,0,1,train
diethyl sulfate,CCOS(=O)(=O)OCC,-1.3429497185,train,TOX4045,0,train,0,0,0,0,0,0,0,0,0,56,C4H10O4S,154.0299798,48.044,10.079999999999998,0.0,63.996,4,10,0,4,0.3115956598156784,0.06537516133007322,0.0,0.415054446872953,4,0,0,0,train
2-methyl-5-nitrobenzene-1-sulfonic acid,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,0.4924399529,train,TOX6975,0,train,0,0,0,0,0,0,0,0,0,76,C7H7NO5S,217.004493324,84.07699999999998,7.056,14.007,79.995,7,7,1,5,0.38709127908582786,0.032485888711890315,0.06448835646080607,0.3682977136490456,5,1,0,0,train
butan-1-ol,CCCCO,-0.0504090528,train,TOX1740,0,train,0,0,0,1,0,0,0,0,0,32,C4H10O,74.07316494,48.044,10.079999999999998,0.0,15.999,4,10,0,1,0.6481658864320117,0.13599017848710926,0.0,0.21584393508087912,1,1,0,0,train
"hexane-1,6-diamine",NCCCCCCN,0.7389034055,train,TOX4922,0,train,0,0,0,0,0,0,2,2,0,50,C6H16N2,116.13134851199999,72.06599999999999,16.127999999999993,28.014,0.0,6,16,2,0,0.6201466336224699,0.1387856257744733,0.24106774060305655,0.0,2,2,0,0,train
"4-hydroxy-2,2,6,6-tetramethylpiperidinoxyl",CC1(C)CC(O)CC(C)(C)N1[O],0.5627035438,train,TOX21280,0,valid,0,0,0,1,0,0,0,0,0,71,C9H18NO2,172.133753816,108.09899999999998,18.14399999999999,14.007,31.998,9,18,1,2,0.6275776786958338,0.10533649157029396,0.08131879615438206,0.18576703357949007,2,1,0,0,train
"2,2-bis(hydroxymethyl)propane-1,3-diol",OCC(CO)(CO)CO,-0.3416163866,train,TOX6943,0,train,0,0,0,4,0,0,0,0,0,56,C5H12O4,136.073558864,60.05499999999999,12.095999999999997,0.0,63.996,5,12,0,4,0.44110410071466866,0.0888451453208664,0.0,0.47005075396446494,4,4,0,0,train
"2,2,4,4-tetramethylcyclobutane-1,3-diol",CC1(C)C(O)C(C)(C)C1O,-0.3736775878,train,TOX24908,0,train,0,0,0,2,0,0,0,0,0,60,C8H16O2,144.115029752,96.08799999999998,16.127999999999993,0.0,31.998,8,16,0,2,0.6662876003716698,0.11183380254344234,0.0,0.22187859708488775,2,2,0,0,train
acetic acid,CC(=O)O,1.0017178079,train,TOX4394,0,train,1,1,0,1,0,0,0,0,0,24,C2H4O2,60.021129368000004,24.022,4.032,0.0,31.998,2,4,0,2,0.4000199826816758,0.06714181043095983,0.0,0.5328382068873643,2,1,0,0,train
2-oxopentanedioic acid,O=C(O)CCC(=O)C(=O)O,0.6148800726,train,TOX13179,0,train,2,3,0,2,0,0,0,0,1,56,C5H6O5,146.021523292,60.05499999999999,6.048,0.0,79.995,5,6,0,5,0.4110596996536571,0.04139687059371107,0.0,0.5475434297526318,5,2,0,0,train
2-methylpropanal,CC(C)C=O,-0.0798261768,train,TOX1635,0,train,0,1,0,0,0,0,0,0,0,30,C4H8O,72.057514876,48.044,8.064,0.0,15.999,4,8,0,1,0.6662876003716699,0.11183380254344238,0.0,0.22187859708488775,1,0,0,0,train
benzaldehyde,O=Cc1ccccc1,-1.2095723109,train,TOX134,0,train,0,1,0,0,0,0,0,0,0,40,C7H6O,106.041864812,84.07699999999998,6.048,0.0,15.999,7,6,0,1,0.7922524593871322,0.05698993630093101,0.0,0.15075760431193702,1,0,0,0,train
"1,3-dihydro-2-benzofuran-1,3-dione",O=C1OC(=O)c2ccccc21,-1.3644249332,train,TOX1159,0,train,0,2,1,0,0,0,0,0,0,54,C8H4O3,148.01604398799998,96.08799999999998,4.032,0.0,47.997,8,4,0,3,0.6487303955656677,0.02722172336733799,0.0,0.3240478810669944,3,0,0,0,train
"(E)-1,2-dichloroethene",Cl/C=C/Cl,-1.1871803856999998,train,TOX4031,0,train,0,0,0,0,0,2,0,0,0,24,C2H2Cl2,95.953355424,24.022,2.016,0.0,0.0,2,2,0,0,0.24779254002310605,0.020795510810364744,0.0,0.0,0,0,0,0,train
quinoline,c1ccc2ncccc2c1,-1.325093551,train,TOX1798,0,train,0,0,0,0,0,0,0,0,0,48,C9H7N,129.057849224,108.09899999999998,7.056,14.007,0.0,9,7,1,0,0.8369257211873461,0.054629070469642785,0.10844520834301112,0.0,1,0,0,0,train
2-amino-5-methylbenzene-1-sulfonic acid,Cc1ccc(N)c(S(=O)(=O)O)c1,-1.4942009905000002,train,TOX6526,0,train,0,0,0,0,0,0,1,1,0,66,C7H9NO3S,187.030314148,84.07699999999998,9.072,14.007,47.997,7,9,1,3,0.4490812947334685,0.04845636149983975,0.07481572481572481,0.2563668411494498,4,2,0,0,train
"1,3-bis(acetyloxy)propan-2-yl acetate",CC(=O)OCC(COC(C)=O)OC(C)=O,-0.5754367043,train,TOX6691,0,valid,0,3,3,0,0,0,0,0,0,86,C9H14O6,218.079038168,108.09899999999998,14.111999999999995,0.0,95.994,9,14,0,6,0.49540111363167655,0.06467312848009897,0.0,0.4399257578882244,6,0,0,0,train
"2-hydroxypropane-1,2,3-tricarboxylic acid",O=C(O)CC(O)(CC(=O)O)C(=O)O,0.4768431239,train,TOX332,0,train,3,3,0,4,0,0,0,0,0,74,C6H8O7,192.02700259600002,72.06599999999999,8.064,0.0,111.993,6,8,0,7,0.37510344935275836,0.041973110975781144,0.0,0.5829234396714604,7,4,0,0,train
"tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione",O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,0.3403663284,train,TOX6266,0,valid,0,0,0,3,0,0,0,0,0,102,C9H15N3O6,261.0960852,108.09899999999998,15.119999999999994,42.021,95.994,9,15,3,6,0.4138014194170744,0.057879142837456064,0.16085578446909674,0.36746365327637304,9,3,0,0,train
"(2R,3R)-2,3-dihydroxybutanedioic acid",O=C(O)C(O)C(O)C(=O)O,0.5718478438,train,TOX26986,0,train,2,2,0,4,0,0,0,0,0,58,C4H6O6,150.016437912,48.044,6.048,0.0,95.994,4,6,0,6,0.32010980371253817,0.04029689644603761,0.0,0.6395932998414243,6,4,0,2,train
dimethyl 2-acetylsuccinate,COC(=O)CC(C(C)=O)C(=O)OC,-0.5248348408,train,TOX21692,0,train,0,3,2,0,0,0,0,0,1,74,C8H12O5,188.068473484,96.08799999999998,12.095999999999997,0.0,79.995,8,12,0,5,0.5106202073557623,0.06427922350527954,0.0,0.4251005691389582,5,0,0,1,train
2-{[4-(oxiran-2-ylmethoxy)butoxy]methyl}oxirane,C(CCOCC1CO1)COCC1CO1,-0.5608137387,train,TOX4667,0,train,0,0,4,0,0,0,0,0,0,82,C10H18O4,202.120509056,120.10999999999997,18.14399999999999,0.0,63.996,10,18,0,4,0.5938689740420272,0.0897107540173053,0.0,0.3164202719406676,4,0,0,2,train
ethyl 3-ethoxypropanoate,CCOCCC(=O)OCC,-0.4317085178,train,TOX7309,0,train,0,1,2,0,0,0,0,0,0,60,C7H14O3,146.094294308,84.07699999999998,14.111999999999995,0.0,47.997,7,14,0,3,0.5751371540366382,0.09653455187227229,0.0,0.3283282940910895,3,0,0,0,train
methyl cyanoacetate,COC(=O)CC#N,-0.2636316857,train,TOX13649,0,test,0,1,1,0,0,0,0,0,0,38,C4H5NO2,99.0320284,48.044,5.04,14.007,31.998,4,5,1,2,0.4848570477045887,0.05086336525749578,0.14135776927812368,0.3229218177597917,3,0,0,0,train
2-methylpentanedinitrile,CC(C#N)CCC#N,-0.3155007402,train,TOX5612,0,train,0,0,0,0,0,0,0,0,0,42,C6H8N2,108.06874825599999,72.06599999999999,8.064,28.014,0.0,6,8,2,0,0.6663892587660896,0.07456724367509987,0.25904349755881045,0.0,2,0,0,1,train
1-butoxypropan-2-ol,CCCCOCC(C)O,-0.4052379668,train,TOX7589,0,train,0,0,1,1,0,0,0,0,0,56,C7H16O2,132.115029752,84.07699999999998,16.127999999999993,0.0,31.998,7,16,0,2,0.6359689265750398,0.12199420588035062,0.0,0.24203686754460943,2,1,0,1,train
"hexane-1,6-diol",OCCCCCCO,1.6264407184,train,TOX7265,0,train,0,0,0,2,0,0,0,0,0,50,C6H14O2,118.099379688,72.06599999999999,14.111999999999995,0.0,31.998,6,14,0,2,0.6098192526401298,0.1194151096669374,0.0,0.2707656376929326,2,2,0,0,train
2-(dimethylamino)ethyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCN(C)C,0.5024815492,train,TOX7504,0,train,0,1,1,0,0,0,0,0,0,64,C8H15NO2,157.11027872,96.08799999999998,15.119999999999994,14.007,31.998,8,15,1,2,0.6111962751171975,0.09617525268266616,0.08909568547130327,0.20353278672883288,3,0,0,0,train
2-chloroaniline,Nc1ccccc1Cl,-1.3575741458,train,TOX1810,0,valid,0,0,0,0,0,1,1,1,0,42,C6H6ClN,127.01887687199999,72.06599999999999,6.048,14.007,0.0,6,6,1,0,0.5648956683963816,0.04740777901453274,0.10979509931490743,0.0,1,1,0,0,train
"2-methylpentane-1,5-diamine",CC(CN)CCCN,-1.3272487005,train,TOX7772,0,test,0,0,0,0,0,0,2,2,0,50,C6H16N2,116.13134851199999,72.06599999999999,16.127999999999993,28.014,0.0,6,16,2,0,0.6201466336224699,0.1387856257744733,0.24106774060305655,0.0,2,2,0,1,train
pyridine-4-carboxylic acid,O=C(O)c1ccncc1,-1.3759670992,train,TOX757,0,train,1,1,0,1,0,0,0,0,0,46,C6H5NO2,123.0320284,72.06599999999999,5.04,14.007,31.998,6,5,1,2,0.5853741745254283,0.04093866510709848,0.11377537344347785,0.25991178692399547,3,1,0,0,train
3-(trifluoromethyl)aniline,Nc1cccc(C(F)(F)F)c1,-1.5081956214,train,TOX4512,0,train,0,0,0,0,0,3,1,1,0,60,C7H6F3N,161.045233852,84.07699999999998,6.048,14.007,0.0,7,6,1,0,0.5218090190285862,0.03753584151533582,0.08693196628725344,0.0,1,1,0,0,train
"4,4'-methylenebis(cyclohexylamine)",NC1CCC(CC2CCC(N)CC2)CC1,-1.6240034803,train,TOX4921,0,train,0,0,0,0,0,0,2,2,0,88,C13H26N2,210.20959883199998,156.14299999999997,26.207999999999984,28.014,0.0,13,26,2,0,0.742247997528106,0.12458346207781708,0.133168540394077,0.0,2,2,0,0,train
boric acid,OB(O)O,-0.0992552152,train,TOX194,0,train,0,0,0,0,0,0,0,0,0,24,H3BO3,62.017524355999996,0.0,3.024,0.0,47.997,0,3,0,3,0.0,0.04890592402115374,0.0,0.7762359904905146,3,3,0,0,train
3-methylbutanoic acid,CC(C)CC(=O)O,-0.3279248515,train,TOX9182,0,train,1,1,0,1,0,0,0,0,0,42,C5H10O2,102.06807956,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.588007793759118,0.09869483908237299,0.0,0.3132973671585091,2,1,0,0,train
2-[(2-hydroxyethyl)(phenyl)amino]ethan-1-ol,OCCN(CCO)c1ccccc1,-0.5833809314,train,TOX1962,0,train,0,0,0,2,0,0,0,0,0,72,C10H15NO2,181.11027872,120.10999999999997,15.119999999999994,14.007,31.998,10,15,1,2,0.66273070874831,0.08342759400777991,0.07728639611554058,0.17655530112836923,3,2,0,0,train
"benzene-1,2-diol",Oc1ccccc1O,0.6123418909,train,TOX257,0,train,0,0,0,2,0,0,0,0,0,42,C6H6O2,110.036779432,72.06599999999999,6.048,0.0,31.998,6,6,0,2,0.6544790758500436,0.054925893635571064,0.0,0.2905950305143854,2,2,0,0,train
bis(amino(imino)methanaminium) carbonate,N=C(N)N.N=C(N)N.O=C(O)O,0.3975348561999999,train,TOX9189,0,train,2,1,0,2,0,0,4,4,0,72,C3H12N6O3,180.097088244,36.033,12.095999999999997,84.042,47.997,3,12,6,3,0.1999966697748768,0.0671373384840815,0.4664646330091914,0.2664013587318503,5,8,0,0,train
2-methylbutanoic acid,CCC(C)C(=O)O,-0.3559535751,train,TOX1621,0,train,1,1,0,1,0,0,0,0,0,42,C5H10O2,102.06807956,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.588007793759118,0.09869483908237299,0.0,0.3132973671585091,2,1,0,1,train
(3-{[3-(dimethylamino)propyl]amino}propyl)dimethylamine,CN(C)CCCNCCCN(C)C,0.3558508036,train,TOX24974,0,test,0,0,0,0,0,0,1,0,0,80,C10H25N3,187.20484779999998,120.10999999999997,25.199999999999985,42.021,0.0,10,25,3,0,0.6411645696654583,0.13452124848530134,0.22431418184924012,0.0,3,1,0,0,train
"2,5-dihydrofuran-2,5-dione",O=C1C=CC(=O)O1,0.6181158071,train,TOX4166,0,test,0,2,1,0,0,0,0,0,0,36,C4H2O3,98.00039392400001,48.044,2.016,0.0,47.997,4,2,0,3,0.48995992127028154,0.020559470512049115,0.0,0.4894806082176693,3,0,0,0,train
4-(4-hydroxyphenyl)butan-2-one,CC(=O)CCc1ccc(O)cc1,-1.5520409413,train,TOX24495,0,test,0,1,0,1,0,0,0,0,1,64,C10H12O2,164.083729624,120.10999999999997,12.095999999999997,0.0,31.998,10,12,0,2,0.7314681737351098,0.07366446615185986,0.0,0.19486736011303013,2,1,0,0,train
"2,2'-({4-[(2-hydroxyethyl)amino]-3-nitrophenyl}imino)diethanol",O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO,-1.7953855716,train,TOX193,0,train,0,0,0,3,0,0,1,0,0,112,C12H19N3O5,285.132470708,144.13199999999998,19.15199999999999,42.021,79.995,12,19,3,5,0.5051945320715036,0.06712933753943214,0.14728706624605678,0.28038906414300735,7,4,0,0,train
"2,4-dichlorophenol",Oc1ccc(Cl)cc1Cl,-1.5589830837,train,TOX439,0,train,0,0,0,1,0,2,0,0,0,48,C6H4Cl2O,161.963920108,72.06599999999999,4.032,0.0,15.999,6,4,0,1,0.44211456230866913,0.024735741059980495,0.0,0.09815156776255653,1,1,0,0,train
"3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid",CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1,-1.7718215434,train,TOX24785,0,train,0,1,0,0,0,0,0,0,0,90,C10H10N2O4S,254.0361278,120.10999999999997,10.079999999999998,28.014,63.996,10,10,2,4,0.47237746148733417,0.03964336701184189,0.11017552415374392,0.2516881860406581,5,1,0,0,train
3-methylbut-2-en-1-yl acetate,CC(=O)OCC=C(C)C,-1.4743213171,train,TOX27128,0,test,0,1,1,0,0,0,0,0,0,52,C7H12O2,128.083729624,84.07699999999998,12.095999999999997,0.0,31.998,7,12,0,2,0.6559752206037246,0.09437392233812639,0.0,0.2496508570581489,2,0,0,0,train
heptan-2-one,CCCCCC(C)=O,-1.4333383705,train,TOX1916,0,test,0,1,0,0,0,0,0,0,1,48,C7H14O,114.104465068,84.07699999999998,14.111999999999995,0.0,15.999,7,14,0,1,0.736303289312362,0.12358566574421127,0.0,0.14011104494342666,1,0,0,0,train
"hexahydro-2-benzofuran-1,3-dione",O=C1OC(=O)C2CCCCC12,-1.5647364969,train,TOX6515,0,train,0,2,1,0,0,0,0,0,0,60,C8H10O3,154.06299417999998,96.08799999999998,10.079999999999998,0.0,47.997,8,10,0,3,0.6232802516783964,0.06538449064314208,0.0,0.31133525767846143,3,0,0,2,train
"2,2-bis[(prop-2-en-1-yloxy)methyl]butan-1-ol",C=CCOCC(CC)(CO)COCC=C,-1.7182484471,train,TOX24976,0,test,0,0,2,1,0,0,0,0,0,88,C12H22O3,214.156894564,144.13199999999998,22.175999999999988,0.0,47.997,12,22,0,3,0.6725554700076992,0.10347868691817731,0.0,0.22396584307412334,3,1,0,0,train
N-butylbutan-1-amine,CCCCNCCCC,-1.5039654481,train,TOX4952,0,train,0,0,0,0,0,0,1,0,0,56,C8H19N,129.151749608,96.08799999999998,19.15199999999999,14.007,0.0,8,19,1,0,0.7434447221212097,0.14818138912315174,0.10837388875563844,0.0,1,1,0,0,train
"4-methylbenzene-1,3-diamine",Cc1ccc(N)cc1N,-0.5071845321,train,TOX402,0,train,0,0,0,0,0,0,2,2,0,48,C7H10N2,122.08439831999999,84.07699999999998,10.079999999999998,28.014,0.0,7,10,2,0,0.6881911419240243,0.08250730533432644,0.22930155274164896,0.0,2,2,0,0,train
N-methylhydrazinecarbothioamide,CNC(=S)NN,-0.465572855,train,TOX24390,0,train,0,0,0,0,0,0,3,1,0,36,C2H7N3S,105.03606822399999,24.022,7.056,42.021,0.0,2,7,3,0,0.2284198315044786,0.06709392769526272,0.39956830154232353,0.0,2,3,0,0,train
naphthalene-2-sulfonic acid,O=S(=O)(O)c1ccc2ccccc2c1,0.230443278,train,TOX24788,0,train,0,0,0,0,0,0,0,0,0,72,C10H8O3S,208.019415116,120.10999999999997,8.064,0.0,47.997,10,8,0,3,0.57679193999174,0.03872492052363161,0.0,0.23049107271487432,3,1,0,0,train
aniline,Nc1ccccc1,-0.4250168953,train,TOX91,0,test,0,0,0,0,0,0,1,1,0,36,C6H7N,93.057849224,72.06599999999999,7.056,14.007,0.0,6,7,1,0,0.773829848919241,0.07576587314370391,0.15040427793705508,0.0,1,1,0,0,train
2-ethyl-3-methylpyrazine,CCc1nccnc1C,0.4445107882999999,train,TOX27464,0,train,0,0,0,0,0,0,0,0,0,48,C7H10N2,122.08439831999999,84.07699999999998,10.079999999999998,28.014,0.0,7,10,2,0,0.6881911419240245,0.08250730533432647,0.22930155274164904,0.0,2,0,0,0,train
N-(prop-2-enamidomethyl)prop-2-enamide,C=CC(=O)NCNC(=O)C=C,-0.6552426764,train,TOX5595,0,train,0,2,0,0,0,0,0,0,0,60,C7H10N2O2,154.07422756,84.07699999999998,10.079999999999998,28.014,31.998,7,10,2,2,0.5453560702865037,0.06538279420635795,0.1817096822318365,0.2075514532753018,2,2,0,0,train
Methyl morpholine oxide,C[N+]1([O-])CCOCC1,0.4563099285,train,TOX9287,0,train,0,0,1,0,0,0,0,0,0,48,C5H11NO2,117.078978592,60.05499999999999,11.087999999999997,14.007,31.998,5,11,1,2,0.5126421279065796,0.09464950319254274,0.11956670194967049,0.273141666951207,2,0,0,0,train
4-fluoroaniline,Nc1ccc(F)cc1,-0.5272743845000001,train,TOX2027,0,train,0,0,0,0,0,1,1,1,0,42,C6H6FN,111.048427412,72.06599999999999,6.048,14.007,0.0,6,6,1,0,0.6485479530953301,0.05442813560237223,0.12605405016243845,0.0,1,1,0,0,train
3-acetyloxolan-2-one,CC(=O)C1CCOC1=O,0.3975093207,train,TOX24436,0,test,0,2,1,0,0,0,0,0,1,50,C6H8O3,128.047344116,72.06599999999999,8.064,0.0,47.997,6,8,0,3,0.5624575616380622,0.06293755414549626,0.0,0.37460488421644145,3,0,0,1,train
"4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one",CC1=C(O)C(=O)C(C)O1,0.3906698962,train,TOX21517,0,train,0,1,1,1,0,0,0,0,1,50,C6H8O3,128.047344116,72.06599999999999,8.064,0.0,47.997,6,8,0,3,0.5624575616380623,0.06293755414549627,0.0,0.37460488421644156,3,1,0,1,train
"2,2,4-trimethylpentane-1,3-diol",CC(C)C(O)C(C)(C)CO,-0.6667259261999999,train,TOX7113,0,test,0,0,0,2,0,0,0,0,0,62,C8H18O2,146.130679816,96.08799999999998,18.14399999999999,0.0,31.998,8,18,0,2,0.65710182589072,0.12407850646242216,0.0,0.2188196676468577,2,2,0,1,train
methyl formate,COC=O,0.6985937788,train,TOX5609,0,valid,0,1,1,0,0,0,0,0,0,24,C2H4O2,60.021129368000004,24.022,4.032,0.0,31.998,2,4,0,2,0.4000199826816758,0.06714181043095983,0.0,0.5328382068873643,2,0,0,0,train
carbamimidoylsulfinic acid,N=C(N)S(=O)O,-0.5567928158,train,TOX9224,0,train,0,0,0,0,0,0,1,1,0,36,CH4N2O2S,107.999348368,12.011,4.032,28.014,31.998,1,4,2,2,0.11108747525942918,0.03729120807976176,0.25909620613751133,0.29594347126394266,3,3,0,1,train
"(2,2-dimethoxyethyl)benzene",COC(Cc1ccccc1)OC,-1.6296186709,train,TOX27001,0,train,0,0,2,0,0,0,0,0,0,66,C10H14O2,166.099379688,120.10999999999997,14.111999999999995,0.0,31.998,10,14,0,2,0.7225965587775237,0.08489953074238958,0.0,0.19250391048008667,2,0,0,0,train
"2,5-dimethylphenol",Cc1ccc(C)c(O)c1,-1.5375827569,train,TOX5145,0,train,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.786529913970221,0.08251000679397873,0.0,0.1309600792358002,1,1,0,0,train
"tris(prop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione",C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O,-1.8526019693,train,TOX6175,0,train,0,0,0,0,0,0,0,0,0,96,C12H15N3O3,249.11134134,144.13199999999998,15.119999999999994,42.021,47.997,12,15,3,3,0.5782163918642436,0.06065711878685761,0.16857624262847518,0.19255024672042367,6,0,0,0,train
"1,3,5-triazine-2,4,6-triamine",Nc1nc(N)nc(N)n1,-1.5592150485,train,TOX802,0,train,0,0,0,0,0,0,3,3,0,48,C3H6N6,126.06539419199999,36.033,6.048,84.042,0.0,3,6,6,0,0.28569729549725265,0.04795318855403058,0.6663495159487166,0.0,6,3,0,0,train
"4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline",c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,-1.9192347247,train,TOX7585,1,train,0,0,4,0,0,0,0,0,0,108,C15H19NO4,277.131408088,180.16499999999996,19.15199999999999,14.007,63.996,15,19,1,4,0.6496646473388141,0.06906101254868018,0.05050843790566853,0.23076590220683682,5,0,0,3,train
N-(2-methoxyphenyl)-3-oxobutanamide,COc1ccccc1NC(=O)CC(C)=O,-1.8059055211,train,TOX6558,0,valid,0,2,1,0,0,0,0,0,1,80,C11H13NO3,207.089543276,132.12099999999998,13.103999999999996,14.007,47.997,11,13,1,3,0.637560380062636,0.06323439286972382,0.06759189109632341,0.2316133359713168,3,1,0,0,train
2-(propan-2-yloxy)propane,CC(C)OC(C)C,-1.5165927583,train,TOX1890,0,train,0,0,1,0,0,0,0,0,0,44,C6H14O,102.104465068,72.06599999999999,14.111999999999995,0.0,15.999,6,14,0,1,0.70530549928066,0.13811327402448687,0.0,0.15658122669485305,1,0,0,0,train
2-bromopropane,CC(C)Br,-1.598518701,train,TOX10197,0,train,0,0,0,0,0,1,0,0,0,26,C3H7Br,121.973112324,36.033,7.056,0.0,0.0,3,7,0,0,0.292967892481686,0.05736911856772337,0.0,0.0,0,0,0,0,train
4-methylbenzene-1-sulfonamide,Cc1ccc(S(N)(=O)=O)cc1,-1.7421953353,train,TOX9105,0,train,0,0,0,0,0,0,1,1,0,60,C7H9NO2S,171.035399528,84.07699999999998,9.072,14.007,31.998,7,9,1,2,0.49104373879372254,0.05298415498098947,0.08180655410259254,0.18688128208572544,2,1,0,0,train
(ethylsulfanyl)ethane,CCSCC,-1.4680248268,train,TOX7146,0,test,0,0,0,0,0,0,0,0,0,32,C4H10S,90.05032132,48.044,10.079999999999998,0.0,0.0,4,10,0,0,0.5326917319909968,0.11176281447151044,0.0,0.0,1,0,0,0,train
6-methylhept-5-en-2-one,CC(=O)CCC=C(C)C,-1.6210489706,train,TOX1629,0,train,0,1,0,0,0,0,0,0,1,52,C8H14O,126.104465068,96.08799999999998,14.111999999999995,0.0,15.999,8,14,0,1,0.761400645013035,0.1118233900427103,0.0,0.12677596494425472,1,0,0,0,train
"but-2-yne-1,4-diol",OCC#CCO,1.5363390032,train,TOX1921,0,test,0,0,0,2,0,0,0,0,0,34,C4H6O2,86.036779432,48.044,6.048,0.0,31.998,4,6,0,2,0.558067139040539,0.0702520617957951,0.0,0.371680799163666,2,2,0,0,train
isopropenyl acetate,C=C(C)OC(C)=O,-0.5277513782,train,TOX11492,0,test,0,1,1,0,0,0,0,0,0,40,C5H8O2,100.052429496,60.05499999999999,8.064,0.0,31.998,5,8,0,2,0.5998481776321704,0.08054576145909287,0.0,0.31960606090873683,2,0,0,0,train
"1,2,3,6-tetrahydrophthalic anhydride",O=C1OC(=O)C2CC=CCC12,-0.7139217719,train,TOX6516,0,test,0,2,1,0,0,0,0,0,0,58,C8H8O3,152.04734411599998,96.08799999999998,8.064,0.0,47.997,8,8,0,3,0.6315388204983273,0.05300067696797219,0.0,0.31546050253370056,3,0,0,2,train
2-amino-3-(phosphonooxy)propanoic acid,N[C@@H](COP(=O)(O)O)C(=O)O,-0.8149408723,train,TOX26348,0,train,1,1,0,1,0,0,1,1,0,66,C3H8NO6P,185.008923606,36.033,8.064,14.007,95.994,3,8,1,6,0.1946971989279848,0.04357223134779978,0.07568405809630846,0.5186846200397683,7,4,0,1,train
pivalic acid,CC(C)(C)C(=O)O,-0.5635618856,train,TOX6432,0,train,1,1,0,1,0,0,0,0,0,42,C5H10O2,102.06807956,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.588007793759118,0.09869483908237299,0.0,0.3132973671585091,2,1,0,0,train
"2-bromo-2-nitropropane-1,3-diol",O=[N+]([O-])C(Br)(CO)CO,0.1271308568,train,TOX4652,0,train,0,0,0,2,0,1,0,0,0,54,C3H6BrNO4,198.948019772,36.033,6.048,14.007,63.996,3,6,1,4,0.18017581054863294,0.03024181450887053,0.07003920235214113,0.3199991999519971,4,2,0,0,train
2-methyl-1H-imidazole,Cc1ncc[nH]1,0.5121363664999999,train,TOX2107,0,train,0,0,0,0,0,0,0,0,0,32,C4H6N2,82.053098192,48.044,6.048,28.014,0.0,4,6,2,0,0.5851460307407498,0.0736608774023823,0.34119309185686797,0.0,1,1,0,0,train
4-methylpent-3-en-2-one,CC(=O)C=C(C)C,-0.560826234,train,TOX9170,0,train,0,1,0,0,0,0,0,0,1,40,C6H10O,98.07316494,72.06599999999999,10.079999999999998,0.0,15.999,6,10,0,1,0.7342809108971419,0.10270518110958275,0.0,0.16301390799327528,1,0,0,0,train
4-chlorophenol,Oc1ccc(Cl)cc1,-0.6876597172,train,TOX1871,0,train,0,0,0,1,0,1,0,0,0,42,C6H5ClO,128.00289246,72.06599999999999,5.04,0.0,15.999,6,5,0,1,0.5605718819521149,0.039204094649885654,0.0,0.12444966474276203,1,1,0,0,train
methacrylonitrile,C=C(C)C#N,-0.4067085165999999,train,TOX4176,0,valid,0,0,0,0,0,0,0,0,0,26,C4H5N,67.04219916,48.044,5.04,14.007,0.0,4,5,1,0,0.7161020107018825,0.07512184942838832,0.20877613986972918,0.0,1,0,0,0,train
2-methylphenol,Cc1ccccc1O,-0.6190130172999999,train,TOX1808,0,valid,0,0,0,1,0,0,0,0,0,42,C7H8O,108.057514876,84.07699999999998,8.064,0.0,15.999,7,8,0,1,0.7774828925466987,0.07457000184945442,0.0,0.14794710560384688,1,1,0,0,train
dilithium(1+) ion sulfate,O=S(=O)([O-])[O-].[Li+].[Li+],0.3921242805,train,TOX28472,0,train,0,0,0,0,0,0,0,0,0,32,Li2O4S,109.98373858000002,0.0,0.0,0.0,63.996,0,0,0,4,0.0,0.0,0.0,0.5820728546091228,4,0,0,0,train
2-phenoxyethan-1-ol,OCCOc1ccccc1,-0.742461176,train,TOX1976,0,train,0,0,1,1,0,0,0,0,0,54,C8H10O2,138.06807956,96.08799999999998,10.079999999999998,0.0,31.998,8,10,0,2,0.695453295311437,0.07295571993109738,0.0,0.23159098475746573,2,1,0,0,train
2-(dimethylamino)ethyl acrylate,C=CC(=O)OCCN(C)C,0.2243106848,train,TOX5100,0,valid,0,1,1,0,0,0,0,0,0,58,C7H13NO2,143.094628656,84.07699999999998,13.103999999999996,14.007,31.998,7,13,1,2,0.5871872948472616,0.0915173271129859,0.0978238095903231,0.22347156844942945,3,0,0,0,train
"4-methyl-1,3-dioxolan-2-one",CC1COC(=O)O1,0.371232292,train,TOX6789,0,train,0,1,2,0,0,0,0,0,0,40,C4H6O3,102.031694052,48.044,6.048,0.0,47.997,4,6,0,3,0.4706089784403805,0.05924242572657192,0.0,0.4701485958330477,3,0,0,1,train
1-ethynylcyclohexanol,C#CC1(O)CCCCC1,-0.7048960629000001,train,TOX1757,0,test,0,0,0,1,0,0,0,0,0,50,C8H12O,124.088815004,96.08799999999998,12.095999999999997,0.0,15.999,8,12,0,1,0.7737613038821737,0.09740463670550716,0.0,0.1288340594123189,1,1,0,0,train
"1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid",O=C(O)c1ccc2c(c1)C(=O)OC2=O,-0.8961963145999999,train,TOX6235,0,test,1,3,1,1,0,0,0,0,0,70,C9H4O5,192.005873228,108.09899999999998,4.032,0.0,79.995,9,4,0,5,0.5626463883076731,0.020986227788014122,0.0,0.41636738390431294,5,1,0,0,train
"3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate",CC(C)(CO)COC(=O)C(C)(C)CO,0.0682018165,train,TOX7361,0,train,0,1,1,2,0,0,0,0,0,84,C10H20O4,204.13615912,120.10999999999997,20.15999999999999,0.0,63.996,10,20,0,4,0.5880077937591179,0.09869483908237295,0.0,0.3132973671585091,4,2,0,0,train
3-methylphenol,Cc1cccc(O)c1,-0.662918503,train,TOX4200,0,train,0,0,0,1,0,0,0,0,0,42,C7H8O,108.057514876,84.07699999999998,8.064,0.0,15.999,7,8,0,1,0.7774828925466987,0.07457000184945442,0.0,0.14794710560384688,1,1,0,0,train
2-chlorophenol,Oc1ccccc1Cl,-0.7538392019,train,TOX1544,0,train,0,0,0,1,0,1,0,0,0,42,C6H5ClO,128.00289246,72.06599999999999,5.04,0.0,15.999,6,5,0,1,0.5605718819521149,0.039204094649885654,0.0,0.12444966474276203,1,1,0,0,train
"1,3,5-trioxane",C1OCOCO1,0.3717171259000001,train,TOX1925,0,train,0,0,3,0,0,0,0,0,0,36,C3H6O3,90.031694052,36.033,6.048,0.0,47.997,3,6,0,3,0.4000199826816759,0.06714181043095983,0.0,0.5328382068873643,3,0,0,0,train
methyl 3-sulfanylpropanoate,COC(=O)CCS,-0.7575876082999999,train,TOX7509,0,train,0,1,1,0,1,0,0,0,0,42,C4H8O2S,120.024500496,48.044,8.064,0.0,31.998,4,8,0,2,0.3997903023141637,0.06710325946760087,0.0,0.26626613299160373,3,1,0,0,train
2-methylprop-2-enamide,C=C(C)C(N)=O,0.3753911904,train,TOX9600,0,train,0,1,0,0,0,0,0,1,0,34,C4H7NO,85.052763844,48.044,7.056,14.007,15.999,4,7,1,1,0.5645195403379315,0.0829083730876789,0.16458299062345783,0.1879890959509318,1,1,0,0,train
2-[4-(2-hydroxyethoxy)but-2-ynoxy]ethanol,OCCOCC#CCOCCO,0.7589618218,train,TOX21918,0,train,0,0,2,2,0,0,0,0,0,70,C8H14O4,174.089208928,96.08799999999998,14.111999999999995,0.0,63.996,8,14,0,4,0.5516085329169441,0.08101219316172585,0.0,0.3673792739213301,4,2,0,0,train
2-phenylethan-1-ol,OCCc1ccccc1,-0.7859239136,train,TOX6342,0,train,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.7865299139702212,0.08251000679397875,0.0,0.13096007923580022,1,1,0,0,train
ethenyl acetate,C=COC(C)=O,-0.6339227122,train,TOX1431,0,test,0,1,1,0,0,0,0,0,0,34,C4H6O2,86.036779432,48.044,6.048,0.0,31.998,4,6,0,2,0.558067139040539,0.0702520617957951,0.0,0.371680799163666,2,0,0,0,train
salicylonitrile,N#Cc1ccccc1O,-0.7749656265,train,TOX21661,0,train,0,0,0,1,0,0,0,0,0,44,C7H5NO,119.03711378,84.07699999999998,5.04,14.007,15.999,7,5,1,1,0.705799887511228,0.04230920980834937,0.11758434559237095,0.1343065570880519,2,1,0,0,train
benzoic acid,O=C(O)c1ccccc1,-1.619929844,train,TOX143,0,train,1,1,0,1,0,0,0,0,0,46,C7H6O2,122.036779432,84.07699999999998,6.048,0.0,31.998,7,6,0,2,0.6884616329438354,0.049523840717964694,0.0,0.2620145263382001,2,1,0,0,train
2-ethyl-6-methylaniline,CCc1cccc(C)c1N,-1.7061271762,train,TOX7833,0,test,0,0,0,0,0,0,1,1,0,54,C9H13N,135.104799416,108.09899999999998,13.103999999999996,14.007,0.0,9,13,1,0,0.7994896827157756,0.09691590858664301,0.10359440869758157,0.0,1,1,0,0,train
N-(4-methoxyphenyl)-3-oxobutanamide,COc1ccc(NC(=O)CC(C)=O)cc1,-1.9014771833,train,TOX24689,0,train,0,2,1,0,0,0,0,0,1,80,C11H13NO3,207.089543276,132.12099999999998,13.103999999999996,14.007,47.997,11,13,1,3,0.6375603800626359,0.06323439286972382,0.0675918910963234,0.23161333597131678,3,1,0,0,train
"(2S,5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,-1.9440451079,train,TOX26097,0,train,1,2,0,1,0,0,1,1,0,78,C8H12N2O3S,216.056863244,96.08799999999998,12.095999999999997,28.014,47.997,8,12,2,3,0.4443129167398802,0.05593215636588951,0.12953732047238997,0.2219391293893518,5,2,0,3,train
benzenesulfonyl chloride,O=S(=O)(Cl)c1ccccc1,-1.88532188,train,TOX6619,0,valid,0,0,0,0,0,1,0,0,0,54,C6H5ClO2S,175.96987808,72.06599999999999,5.04,0.0,31.998,6,5,0,2,0.4080192952260167,0.028535193405199742,0.0,0.18116450765467884,2,0,0,0,train
2-nitrophenol,O=[N+]([O-])c1ccccc1O,-1.8029142358,train,TOX1790,0,train,0,0,0,1,0,0,0,0,0,52,C6H5NO3,139.02694302,72.06599999999999,5.04,14.007,47.997,6,5,1,3,0.5180504636618503,0.03623032132844512,0.10069010135863705,0.34502911365106753,3,1,0,0,train
"N-(2,4-dimethylphenyl)-3-oxobutanamide",CC(=O)CC(=O)Nc1ccc(C)cc1C,-1.9900786823,train,TOX20719,0,train,0,2,0,0,0,0,0,0,1,80,C12H15NO2,205.11027872,144.13199999999998,15.119999999999994,14.007,31.998,12,15,1,2,0.7022026045396746,0.07366374837398966,0.068241278007571,0.1558923690787647,2,1,0,0,train
heptanal,CCCCCCC=O,-1.7501244285,train,TOX1597,0,train,0,1,0,0,0,0,0,0,0,48,C7H14O,114.104465068,84.07699999999998,14.111999999999995,0.0,15.999,7,14,0,1,0.736303289312362,0.12358566574421127,0.0,0.14011104494342666,1,0,0,0,train
tert-butyl prop-2-enoate,C=CC(=O)OC(C)(C)C,-1.8045937153,train,TOX9652,0,train,0,1,1,0,0,0,0,0,0,52,C7H12O2,128.083729624,84.07699999999998,12.095999999999997,0.0,31.998,7,12,0,2,0.6559752206037248,0.09437392233812641,0.0,0.24965085705814896,2,0,0,0,train
"2-methylbenzene-1,3-diol",Cc1c(O)cccc1O,0.1927727267,train,TOX5571,0,train,0,0,0,2,0,0,0,0,0,48,C7H8O2,124.052429496,84.07699999999998,8.064,0.0,31.998,7,8,0,2,0.677281112301533,0.06495944062703907,0.0,0.25775944707142806,2,2,0,0,train
A mixture of RR and RS isomers of: (2-(2-methoxy-1-methyl)ethoxy)-1-methylethyl acetate; (2-(2-methoxy-2-methyl)ethoxy)-1-methylethyl acetate; (2-(2-methoxy-2-methyl)ethoxy)-2-methylethyl acetate; (2-(2-methoxy-1-methyl)ethoxy)-2-methylethyl acetate,CCC(OCCCOC)OC(C)=O,-0.0168484647,train,TOX9062,0,train,0,1,3,0,0,0,0,0,0,78,C9H18O4,190.120509056,108.09899999999998,18.14399999999999,0.0,63.996,9,18,0,4,0.5682273350890196,0.0953747654266475,0.0,0.3363978994843329,4,0,0,1,train
4-ethoxyaniline,CCOc1ccc(N)cc1,-0.8608353259999999,train,TOX5864,0,train,0,0,1,0,0,0,1,1,0,54,C8H11NO,137.084063972,96.08799999999998,11.087999999999997,14.007,15.999,8,11,1,1,0.7004417489174963,0.08082693064687786,0.10210523246490065,0.11662608797072503,2,1,0,0,train
2-(acetyloxy)ethyl acetate,CC(=O)OCCOC(C)=O,0.068474963,train,TOX6880,0,valid,0,2,2,0,0,0,0,0,0,58,C6H10O4,146.0579088,72.06599999999999,10.079999999999998,0.0,63.996,6,10,0,4,0.4931231268218581,0.0689740115777805,0.0,0.4379028616003613,4,0,0,0,train
"1,1,1,3,3,3-hexachloroacetone",O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,-1.1797979201,train,TOX1601,0,train,0,1,0,0,0,6,0,0,1,60,C3Cl6O,261.8080307,36.033,0.0,0.0,15.999,3,0,0,1,0.13610198300283285,0.0,0.0,0.06043059490084986,1,0,0,0,train
dibutoxyphosphinic acid,CCCCOP(=O)(O)OCCCC,-1.0872511921,train,TOX20728,0,train,0,0,0,0,0,0,0,0,0,80,C8H19O4P,210.102095718,96.08799999999998,19.15199999999999,0.0,63.996,8,19,0,4,0.4571047999619428,0.09110889110889109,0.0,0.3044384187241331,4,1,0,0,train
ethyl 2-chloro-3-oxobutanoate,CCOC(=O)C(Cl)C(C)=O,-0.9859492465,train,TOX29286,0,train,0,2,1,0,0,1,0,0,1,58,C6H9ClO3,164.024021828,72.06599999999999,9.072,0.0,47.997,6,9,0,3,0.4378569519041485,0.055119449777626554,0.0,0.29161907307944684,3,0,0,1,train
ethanethioamide,CC(N)=S,0.3363395335,train,TOX1340,0,train,0,0,0,0,0,0,1,1,0,24,C2H5NS,75.01427016,24.022,5.04,14.007,0.0,2,5,1,0,0.3197135860306644,0.06707836456558774,0.18642195485519591,0.0,1,1,0,0,train
1-methoxypropan-2-yl acetate,COCC(C)OC(C)=O,0.0830232388,train,TOX6796,0,train,0,1,2,0,0,0,0,0,0,54,C6H12O3,132.078644244,72.06599999999999,12.095999999999997,0.0,47.997,6,12,0,3,0.5452977095771002,0.09152611626903955,0.0,0.36317617415386017,3,0,0,1,train
"3,6-dimethyl-1,4-dioxane-2,5-dione",CC1OC(=O)C(C)OC1=O,-0.9360258625,train,TOX21253,0,test,0,2,2,0,0,0,0,0,0,56,C6H8O4,144.042258736,72.06599999999999,8.064,0.0,63.996,6,8,0,4,0.5000208151201032,0.05595104283751718,0.0,0.44402814204237967,4,0,0,2,train
bromo(chloro)methane,ClCBr,-0.8891641024,train,TOX1503,0,test,0,0,0,0,0,2,0,0,0,20,CH2BrCl,127.902839844,12.011,2.016,0.0,0.0,1,2,0,0,0.09283218945155507,0.015581524763494715,0.0,0.0,0,0,0,0,train
(3Z)-hex-3-en-1-ol,CC/C=C\CCO,-0.7858548038,train,TOX2137,0,test,0,0,0,1,0,0,0,0,0,42,C6H12O,100.088815004,72.06599999999999,12.095999999999997,0.0,15.999,6,12,0,1,0.7195016024201035,0.12076556743642732,0.0,0.159732830143469,1,1,0,0,train
1-phenoxypropan-2-ol,CC(O)COc1ccccc1,-1.0034177306,train,TOX7312,0,valid,0,0,1,1,0,0,0,0,0,60,C9H12O2,152.083729624,108.09899999999998,12.095999999999997,0.0,31.998,9,12,0,2,0.7102757682679229,0.07947803118408861,0.0,0.21024620054798843,2,1,0,1,train
2-methylaniline,Cc1ccccc1N,-0.8539252345,train,TOX1364,0,test,0,0,0,0,0,0,1,1,0,42,C7H9N,107.073499288,84.07699999999998,9.072,14.007,0.0,7,9,1,0,0.7846224196498561,0.08466161484191272,0.13071596550823097,0.0,1,1,0,0,train
"5,5-dimethylimidazolidine-2,4-dione",CC1(C)NC(=O)NC1=O,0.0384738201,train,TOX1754,0,train,0,2,0,0,0,0,0,0,0,50,C5H8N2O2,128.058577496,60.05499999999999,8.064,28.014,31.998,5,8,2,2,0.4687000023413537,0.06293558935776666,0.21863561511265814,0.24972879318822144,2,2,0,0,train
phenylphosphonic acid,O=P(O)(O)c1ccccc1,-1.0269230581,train,TOX24399,0,train,0,0,0,0,0,0,0,0,0,54,C6H7O3P,158.013280714,72.06599999999999,7.056,0.0,47.997,6,7,0,3,0.45584560986254924,0.04463195713915227,0.0,0.3035997798764019,3,2,0,0,train
4-methylpentan-2-one,CC(=O)CC(C)C,-0.8514795392,train,TOX1889,0,valid,0,1,0,0,0,0,0,0,1,42,C6H12O,100.088815004,72.06599999999999,12.095999999999997,0.0,15.999,6,12,0,1,0.7195016024201036,0.12076556743642733,0.0,0.15973283014346903,1,0,0,0,train
2-methoxyaniline,COc1ccccc1N,-0.9443240129,train,TOX92,0,train,0,0,1,0,0,0,1,1,0,48,C7H9NO,123.068413908,84.07699999999998,9.072,14.007,15.999,7,9,1,1,0.6826925419187203,0.07366326986318054,0.11373472453412367,0.1299094636839755,2,1,0,0,train
{2-[2-(ethenyloxy)ethoxy]ethoxy}ethene,C=COCCOCCOC=C,-1.0530702077,train,TOX24985,0,train,0,0,3,0,0,0,0,0,0,64,C8H14O3,158.094294308,96.08799999999998,14.111999999999995,0.0,47.997,8,14,0,3,0.6073945776468579,0.08920523145192383,0.0,0.3034001909012181,3,0,0,0,train
"7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one",Cc1ccc2c(c1)OCC(=O)CO2,-1.1141554489,train,TOX27165,0,train,0,1,2,0,0,0,0,0,1,68,C10H10O3,178.06299418,120.10999999999997,10.079999999999998,0.0,47.997,10,10,0,3,0.6740671317211693,0.0565697834297676,0.0,0.2693630848490631,3,0,0,0,train
2-hydroxy-2-methyl-1-phenylpropan-1-one,CC(C)(O)C(=O)c1ccccc1,-1.0915320913,train,TOX24830,0,test,0,1,0,1,0,0,0,0,1,64,C10H12O2,164.083729624,120.10999999999997,12.095999999999997,0.0,31.998,10,12,0,2,0.7314681737351098,0.07366446615185986,0.0,0.19486736011303013,2,1,0,0,train
2-methylbutanal,CCC(C)C=O,-0.8212312637000001,train,TOX1818,0,train,0,1,0,0,0,0,0,0,0,36,C5H10O,86.07316494,60.05499999999999,10.079999999999998,0.0,15.999,5,10,0,1,0.6972275756379595,0.11702695799568115,0.0,0.18574546636635944,1,0,0,1,train
"1,4-dimethyl butanedioate",COC(=O)CCC(=O)OC,-0.0752231636,train,TOX5152,0,train,0,2,2,0,0,0,0,0,0,58,C6H10O4,146.0579088,72.06599999999999,10.079999999999998,0.0,63.996,6,10,0,4,0.4931231268218581,0.0689740115777805,0.0,0.4379028616003613,4,0,0,0,train
2-[2-(2-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}ethoxy)ethoxy]ethyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C,-1.4186392601,train,TOX24515,0,train,0,2,5,0,0,0,0,0,0,132,C16H26O7,330.167853172,192.17599999999996,26.207999999999984,0.0,111.993,16,26,0,7,0.5816869818419561,0.07932755609500655,0.0,0.338985462063037,7,0,0,0,train
"3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione",O=C1NC(=O)C2CC=CCC12,-1.0930914177,train,TOX6513,0,test,0,2,0,0,0,0,0,0,0,58,C8H9NO2,151.063328528,96.08799999999998,9.072,14.007,31.998,8,9,1,2,0.6356497866569643,0.06001389210465386,0.09266033804121326,0.2116759831971687,2,1,0,2,train
"3,5,5-trimethylcyclohex-2-en-1-one",CC1=CC(=O)CC(C)(C)C1,-1.0613582209,train,TOX759,0,valid,0,1,0,0,0,0,0,0,1,56,C9H14O,138.104465068,108.09899999999998,14.111999999999995,0.0,15.999,9,14,0,1,0.7821358801823312,0.1021054916431517,0.0,0.11575862817451706,1,0,0,0,train
3-methylaniline,Cc1cccc(N)c1,-0.9508352475,train,TOX1363,0,train,0,0,0,0,0,0,1,1,0,42,C7H9N,107.073499288,84.07699999999998,9.072,14.007,0.0,7,9,1,0,0.7846224196498561,0.08466161484191272,0.13071596550823097,0.0,1,1,0,0,train
"benzene-1,3-diol",Oc1cccc(O)c1,1.0034883278,train,TOX1238,0,train,0,0,0,2,0,0,0,0,0,42,C6H6O2,110.036779432,72.06599999999999,6.048,0.0,31.998,6,6,0,2,0.6544790758500436,0.054925893635571064,0.0,0.2905950305143854,2,2,0,0,train
3-methylbut-2-enal,CC(C)=CC=O,0.1165037469,train,TOX9606,0,train,0,1,0,0,0,0,0,0,0,34,C5H8O,84.057514876,60.05499999999999,8.064,0.0,15.999,5,8,0,1,0.7139375638983333,0.09586533203357189,0.0,0.19019710406809484,1,0,0,0,train
"3,5-dimethylhex-1-yn-3-ol",C#CC(C)(O)CC(C)C,-1.0365979243,train,TOX21472,0,train,0,0,0,1,0,0,0,0,0,52,C8H14O,126.104465068,96.08799999999998,14.111999999999995,0.0,15.999,8,14,0,1,0.761400645013035,0.1118233900427103,0.0,0.12677596494425475,1,1,0,1,train
cyclohex-3-ene-1-carbaldehyde,O=CC1CC=CCC1,-0.9775501681,train,TOX6661,0,train,0,1,0,0,0,0,0,0,0,44,C7H10O,110.07316494,84.07699999999998,10.079999999999998,0.0,15.999,7,10,0,1,0.7632539307890627,0.09150659065325538,0.0,0.14523947855768185,1,0,0,1,train
"1,3-diazinane-2,4,6-trione",O=C1CC(=O)NC(=O)N1,-1.0486616392,train,TOX129,0,valid,0,3,0,0,0,0,0,0,0,48,C4H4N2O3,128.022191988,48.044,4.032,28.014,47.997,4,4,2,3,0.37508880682661006,0.03147860438608134,0.21871072005746095,0.3747218687298477,3,2,0,0,train
6-chlorohexan-1-ol,OCCCCCCCl,-1.0824421952,train,TOX29096,0,train,0,0,0,1,0,1,0,0,0,50,C6H13ClO,136.065492716,72.06599999999999,13.103999999999996,0.0,15.999,6,13,0,1,0.5274845925253618,0.09591427442139622,0.0,0.11710412671458476,1,1,0,0,train
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid,CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,-1.3640293861,train,TOX14665,0,train,1,2,0,1,0,0,0,0,0,100,C13H15N3O3,261.11134134,156.14299999999997,15.119999999999994,42.021,47.997,13,15,3,3,0.5976056429667674,0.05786873136584747,0.16082684925425117,0.18369877641313376,5,2,0,1,train
"tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol",OCC1CC2CC1C1CCC(CO)C21,-1.2515054899,train,TOX24900,0,test,0,0,0,2,0,0,0,0,0,80,C12H20O2,196.14632988,144.13199999999998,20.15999999999999,0.0,31.998,12,20,0,2,0.7342809108971419,0.10270518110958271,0.0,0.16301390799327528,2,2,0,6,train
hydroxy(phenyl)acetic acid,O=C(O)[C@H](O)c1ccccc1,-0.1416667622,train,TOX26523,0,test,1,1,0,2,0,0,0,0,0,58,C8H8O3,152.04734411599998,96.08799999999998,8.064,0.0,47.997,8,8,0,3,0.6315388204983272,0.053000676967972185,0.0,0.3154605025337005,3,2,0,1,train
nitromethane,C[N+](=O)[O-],0.2335017655,train,TOX977,0,train,0,0,0,0,0,0,0,0,0,24,CH3NO2,61.016378336,12.011,3.024,14.007,31.998,1,3,1,2,0.1967726081258191,0.04954128440366972,0.22947247706422016,0.5242136304062909,2,0,0,0,train
"1,2-dimethoxyethane",COCCOC,1.0451691789,train,TOX5286,0,train,0,0,2,0,0,0,0,0,0,38,C4H10O2,90.06807956,48.044,10.079999999999998,0.0,31.998,4,10,0,2,0.5330995761301347,0.11184838330263419,0.0,0.3550520405672311,2,0,0,0,train
1-methylpyrrolidin-2-one,CN1CCCC1=O,1.0037817508,train,TOX856,0,test,0,1,0,0,0,0,0,0,0,40,C5H9NO,99.068413908,60.05499999999999,9.072,14.007,15.999,5,9,1,1,0.6058023059929589,0.0915134213632191,0.1412950278918221,0.16138924475199984,1,0,0,0,train
"2,2'-sulfanediyldiethanol",OCCSCCO,0.9129678895,train,TOX6878,0,test,0,0,0,2,0,0,0,0,0,44,C4H10O2S,122.04015056,48.044,10.079999999999998,0.0,31.998,4,10,0,2,0.39319415004623987,0.08249515095466858,0.0,0.26187300002455216,3,2,0,0,train
2-[2-(2-hydroxyethoxy)ethoxy]ethan-1-ol,OCCOCCOCCO,0.8234052513,train,TOX1393,0,valid,0,0,2,2,0,0,0,0,0,62,C6H14O4,150.089208928,72.06599999999999,14.111999999999995,0.0,63.996,6,14,0,4,0.4798833353310159,0.09397099364736901,0.0,0.42614567102161494,4,2,0,0,train
2-cyanoacetic acid,N#CCC(=O)O,1.0702644103,train,TOX7149,0,test,1,1,0,1,0,0,0,0,0,32,C3H3NO2,85.016378336,36.033,3.024,14.007,31.998,3,3,1,2,0.42360866191718993,0.035550539606404745,0.16466812442688866,0.37617267404951693,3,1,0,0,train
2-hydroxyethyl prop-2-enoate,C=CC(=O)OCCO,0.9351079333,train,TOX2123,0,train,0,1,1,1,0,0,0,0,0,46,C5H8O3,116.047344116,60.05499999999999,8.064,0.0,47.997,5,8,0,3,0.5171983189224568,0.06944779358572463,0.0,0.41335388749181856,3,1,0,0,train
2-methylbut-3-yn-2-ol,C#CC(C)(C)O,1.0751110617,train,TOX1949,0,train,0,0,0,1,0,0,0,0,0,34,C5H8O,84.057514876,60.05499999999999,8.064,0.0,15.999,5,8,0,1,0.7139375638983334,0.0958653320335719,0.0,0.19019710406809487,1,1,0,0,train
2-methylpyridine,Cc1ccccn1,1.0309150604,train,TOX1899,0,train,0,0,0,0,0,0,0,0,0,36,C6H7N,93.057849224,72.06599999999999,7.056,14.007,0.0,6,7,1,0,0.7738298489192409,0.0757658731437039,0.15040427793705505,0.0,1,0,0,0,train
4-hydroxybenzenesulfonic acid,O=S(=O)(O)c1ccc(O)cc1,0.7590091939,train,TOX26421,0,train,0,0,0,1,0,0,0,0,0,60,C6H6O4S,173.998679672,72.06599999999999,6.048,0.0,63.996,6,6,0,4,0.41375152861744086,0.03472329871337777,0.0,0.3674193492826263,4,2,0,0,train
4-hydroxybutyl prop-2-enoate,C=CC(=O)OCCCCO,0.8411251015000001,train,TOX24623,0,train,0,1,1,1,0,0,0,0,0,58,C7H12O3,144.078644244,84.07699999999998,12.095999999999997,0.0,47.997,7,12,0,3,0.5831795796628978,0.08390095026704582,0.0,0.3329194700700561,3,1,0,0,train
"N,N-dimethylacetamide",CC(=O)N(C)C,1.0598721633,train,TOX499,0,valid,0,1,0,0,0,0,0,0,0,36,C4H9NO,87.068413908,48.044,9.072,14.007,15.999,4,9,1,1,0.5514565781318151,0.10412984091274304,0.160774546038888,0.1836390349165538,1,0,0,0,train
N-methylacetamide,CNC(C)=O,1.1361123296,train,TOX27167,0,test,0,1,0,0,0,0,0,0,0,30,C3H7NO,73.052763844,36.033,7.056,14.007,15.999,3,7,1,1,0.4929612148573774,0.09653191052739586,0.19162733429099119,0.2188795403242356,1,1,0,0,train
cyclohexanamine,NC1CCCCC1,1.0035890328,train,TOX3996,0,train,0,0,0,0,0,0,1,1,0,42,C6H13N,99.10479941599999,72.06599999999999,13.103999999999996,14.007,0.0,6,13,1,0,0.7266402492513383,0.13212740857255206,0.14123234217610936,0.0,1,1,0,0,train
formamide,NC=O,1.3463919758,train,TOX5337,0,valid,0,1,0,0,0,0,0,1,0,18,CH3NO,45.021463716,12.011,3.024,14.007,15.999,1,3,1,1,0.2666681467995826,0.0671388290668502,0.310983326302702,0.35520969783086526,1,1,0,0,train
oxan-2-one,O=C1CCCCO1,0.9994921725,train,TOX24438,0,test,0,1,1,0,0,0,0,0,0,40,C5H8O2,100.052429496,60.05499999999999,8.064,0.0,31.998,5,8,0,2,0.5998481776321702,0.08054576145909285,0.0,0.3196060609087368,2,0,0,0,train
"pentane-1,5-diol",OCCCCCO,0.9823448956,train,TOX21256,0,test,0,0,0,2,0,0,0,0,0,44,C5H12O2,104.083729624,60.05499999999999,12.095999999999997,0.0,31.998,5,12,0,2,0.5766257957349565,0.11614129756406683,0.0,0.30723290670097647,2,2,0,0,train
"propane-1,2-diamine",CC(N)CN,1.1300235759,train,TOX1761,0,train,0,0,0,0,0,0,2,2,0,32,C3H10N2,74.08439831999999,36.033,10.079999999999998,28.014,0.0,3,10,2,0,0.4860981828483549,0.13598284026063376,0.3779189768910114,0.0,2,2,0,1,train
"1,2-oxathiolane 2,2-dioxide",O=S1(=O)CCCO1,-0.0868756938,train,TOX1195,0,train,0,0,0,0,0,0,0,0,0,42,C3H6O3S,122.003765052,36.033,6.048,0.0,47.997,3,6,0,3,0.2950018420729461,0.04951492079086332,0.0,0.3929510008596341,3,0,0,0,train
3-aminobenzenesulfonic acid,Nc1cccc(S(=O)(=O)O)c1,-1.2051065795,train,TOX4462,0,train,0,0,0,0,0,0,1,1,0,60,C6H7NO3S,173.014664084,72.06599999999999,7.056,14.007,47.997,6,7,1,3,0.41610226741265516,0.04074067658623616,0.08087509310422476,0.2771301380540784,4,2,0,0,train
2-methoxy-2-methylbutane,CCC(C)(C)OC,-0.9795636765,train,TOX4521,0,train,0,0,1,0,0,0,0,0,0,44,C6H14O,102.104465068,72.06599999999999,14.111999999999995,0.0,15.999,6,14,0,1,0.7053054992806601,0.1381132740244869,0.0,0.15658122669485308,1,0,0,0,train
trimethoxymethane,COC(OC)OC,-1.0258013338,train,TOX7122,0,valid,0,0,3,0,0,0,0,0,0,44,C4H10O3,106.06299418,48.044,10.079999999999998,0.0,47.997,4,10,0,3,0.4527284891774484,0.0949859123076488,0.0,0.4522855985149028,3,0,0,0,train
"3,3,3-tribromo-2,2-dimethylpropan-1-ol",OCC(CBr)(CBr)CBr,-2.2261095189,train,TOX4641,0,train,0,0,0,1,0,3,0,0,0,56,C5H9Br3O,321.82035120800003,60.05499999999999,9.072,0.0,15.999,5,9,0,1,0.18487676934348812,0.02792776707158645,0.0,0.04925224265633948,1,1,0,0,train
benzene,c1ccccc1,-1.6423088751,train,TOX135,0,train,0,0,0,0,0,0,0,0,0,30,C6H6,78.046950192,72.06599999999999,6.048,0.0,0.0,6,6,0,0,0.9225746985175513,0.07742530148244874,0.0,0.0,0,0,0,0,train
"2,4,7,9-tetramethyldec-5-yne-4,7-diol",CC(C)CC(C)(O)C#CC(C)(O)CC(C)C,-2.1243507639,train,TOX7041,0,train,0,0,0,2,0,0,0,0,0,94,C14H26O2,226.193280072,168.15399999999997,26.207999999999984,0.0,31.998,14,26,0,2,0.7428609294928432,0.11578017317547265,0.0,0.14135889733168408,2,2,0,2,train
"2-(2-amino-1,3-thiazol-4-yl)acetic acid",Nc1nc(CC(=O)O)cs1,-1.9816731181,train,TOX4509,0,train,1,1,0,1,0,0,1,1,0,54,C5H6N2O2S,158.014998432,60.05499999999999,6.048,28.014,31.998,5,6,2,2,0.37965760958895456,0.03823443881098988,0.17709979643701562,0.20228597438393756,5,2,0,0,train
3-(diethylamino)phenol,CCN(CC)c1cccc(O)c1,-2.0112787971,train,TOX5037,0,valid,0,0,0,1,0,0,0,0,0,66,C10H15NO,165.1153641,120.10999999999997,15.119999999999994,14.007,15.999,10,15,1,1,0.7268997070856229,0.09150548306664404,0.08476966278534945,0.09682514706238352,2,1,0,0,train
fluorobenzene,Fc1ccccc1,-1.7924097659,train,TOX5329,0,test,0,0,0,0,0,1,0,0,0,36,C6H5F,96.03752838,72.06599999999999,5.04,0.0,0.0,6,5,0,0,0.7498751352701241,0.052443186547906445,0.0,0.0,0,0,0,0,train
2-phenyloxirane,c1ccc(C2CO2)cc1,-1.9065411213,train,TOX1286,0,test,0,0,1,0,0,0,0,0,0,46,C8H8O,120.057514876,96.08799999999998,8.064,0.0,15.999,8,8,0,1,0.7997270101788583,0.06711554627094242,0.0,0.13315744355019937,1,0,0,1,train
2-chlorobenzaldehyde,O=Cc1ccccc1Cl,-1.9805722205,train,TOX4764,0,test,0,1,0,0,0,1,0,0,0,46,C7H5ClO,140.00289246,84.07699999999998,5.04,0.0,15.999,7,5,0,1,0.5981190731953703,0.035854277970249496,0.0,0.11381599072341701,1,0,0,0,train
2-(butan-2-yl)phenol,CCC(C)c1ccccc1O,-2.0123777929,train,TOX2331,0,train,0,0,0,1,0,0,0,0,0,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.7995553218258432,0.0939415927200591,0.0,0.10650308545409765,1,1,0,1,train
(diethoxymethoxy)ethane,CCOC(OCC)OCC,-2.040520296,train,TOX21957,0,valid,0,0,3,0,0,0,0,0,0,62,C7H16O3,148.109944372,84.07699999999998,16.127999999999993,0.0,47.997,7,16,0,3,0.5673135315312883,0.10882444231521837,0.0,0.3238620261534932,3,0,0,0,train
4-phenylbut-3-en-2-one,CC(=O)/C=C/c1ccccc1,-2.050971343,train,TOX11626,0,train,0,1,0,0,0,0,0,0,1,56,C10H10O,146.07316494,120.10999999999997,10.079999999999998,0.0,15.999,10,10,0,1,0.8216076448980428,0.06895183632147425,0.0,0.1094405187804828,1,0,0,0,train
naphthalen-1-ol,Oc1cccc2ccccc12,-2.0619739225,train,TOX1793,0,test,0,0,0,1,0,0,0,0,0,54,C10H8O,144.057514876,120.10999999999997,8.064,0.0,15.999,10,8,0,1,0.8330963495245295,0.05593280295200906,0.0,0.11097084752346142,1,1,0,0,train
5-chloro-2-methylaniline,Cc1ccc(Cl)cc1N,-2.0718850743,train,TOX287,0,train,0,0,0,0,0,1,1,1,0,48,C7H8ClN,141.034526936,84.07699999999998,8.064,14.007,0.0,7,8,1,0,0.593759931073933,0.056948750361932476,0.0989187929463775,0.0,1,1,0,0,train
(3Z)-hex-3-en-1-yl acetate,CC/C=C\CCOC(C)=O,-2.111500803,train,TOX21484,0,test,0,1,1,0,0,0,0,0,0,58,C8H14O2,142.099379688,96.08799999999998,14.111999999999995,0.0,31.998,8,14,0,2,0.6757338359189298,0.09924190213645757,0.0,0.22502426194461245,2,0,0,0,train
2-methoxy-4-propylphenol,CCCc1ccc(O)c(OC)c1,-2.1792905928,train,TOX27199,0,train,0,0,1,1,0,0,0,0,0,66,C10H14O2,166.099379688,120.10999999999997,14.111999999999995,0.0,31.998,10,14,0,2,0.7225965587775237,0.08489953074238958,0.0,0.19250391048008667,2,1,0,0,train
"3,4-dichlorobut-1-ene",C=CC(Cl)CCl,-2.0555103791,train,TOX2113,0,valid,0,0,0,0,0,2,0,0,0,36,C4H6Cl2,123.98465555199999,48.044,6.048,0.0,0.0,4,6,0,0,0.38435814973039567,0.0483847741563865,0.0,0.0,0,0,0,1,train
1-octylpyrrolidin-2-one,CCCCCCCCN1CCCC1=O,-2.2577490108,train,TOX16435,0,valid,0,1,0,0,0,0,0,0,0,82,C12H23NO,197.177964356,144.13199999999998,23.183999999999987,14.007,15.999,12,23,1,1,0.7304405996290327,0.11749323440873288,0.07098549578860949,0.08108067017362484,1,0,0,0,train
2-amino-5-chloro-4-methylbenzene-1-sulfonic acid,Cc1cc(N)c(S(=O)(=O)O)cc1Cl,-2.3456971252,train,TOX6528,0,train,0,0,0,0,0,1,1,1,0,72,C7H8ClNO3S,220.991341796,84.07699999999998,8.064,14.007,47.997,7,8,1,3,0.37929758870367436,0.03637922089639772,0.06318994879660748,0.21652944758983148,4,2,0,0,train
ethyl 3-methyl-3-phenyloxirane-2-carboxylate,CCOC(=O)C1OC1(C)c1ccccc1,-2.3143750058,train,TOX591,0,train,0,1,2,0,0,0,0,0,0,80,C12H14O3,206.094294308,144.13199999999998,14.111999999999995,0.0,47.997,12,14,0,3,0.6988523135555006,0.06842480399144688,0.0,0.2327228824530525,3,0,0,2,train
molybdenum trioxide,O=[Mo](=O)=O,-2.1581724467,train,TOX899,0,train,0,0,0,0,0,0,0,0,0,24,MoO3,145.89015206,0.0,0.0,0.0,47.997,0,0,0,3,0.0,0.0,0.0,0.3334583880447696,3,0,0,0,train
bis(trimethylsilyl)amine,C[Si](C)(C)N[Si](C)(C)C,-2.2100723772,train,TOX5395,0,valid,0,0,0,0,0,0,1,0,0,56,C6H19NSi2,161.105602668,72.06599999999999,19.15199999999999,14.007,0.0,6,19,1,0,0.44651387572259704,0.11866391568616512,0.08678599973977212,0.0,1,1,0,0,train
"2,6-dimethyloct-7-en-2-ol",C=CC(C)CCCC(C)(C)O,-2.2212072407,train,TOX9317,0,test,0,0,0,1,0,0,0,0,0,66,C10H20O,156.15141526,120.10999999999997,20.15999999999999,0.0,15.999,10,20,0,1,0.7686105369587056,0.12900831258918907,0.0,0.10238115045210502,1,1,0,1,train
2-chlorobutane,CCC(C)Cl,-2.0012638712,train,TOX3966,0,train,0,0,0,0,0,1,0,0,0,32,C4H9Cl,92.039277968,48.044,9.072,0.0,0.0,4,9,0,0,0.5190074430965009,0.09800257105510483,0.0,0.0,0,0,0,1,train
2-ethylhexan-1-ol,CCCCC(CC)CO,-2.1604718659,train,TOX605,0,train,0,0,0,1,0,0,0,0,0,56,C8H18O,130.135765196,96.08799999999998,18.14399999999999,0.0,15.999,8,18,0,1,0.7378273990063808,0.13932166688422873,0.0,0.12285093410939024,1,1,0,1,train
"2,3-dichlorobenzoic acid",O=C(O)c1cccc(Cl)c1Cl,-2.3316729189,train,TOX4976,0,train,1,1,0,1,0,2,0,0,0,58,C7H4Cl2O2,189.958834728,84.07699999999998,4.032,0.0,31.998,7,4,0,2,0.44016375848764216,0.021108510939046036,0.0,0.16751739410406624,2,1,0,0,train
2-amino-4-chloro-5-methylbenzenesulfonic acid,Cc1cc(S(=O)(=O)O)c(N)cc1Cl,-2.4061778726,train,TOX6527,0,valid,0,0,0,0,0,1,1,1,0,72,C7H8ClNO3S,220.991341796,84.07699999999998,8.064,14.007,47.997,7,8,1,3,0.3792975887036744,0.03637922089639772,0.0631899487966075,0.2165294475898315,4,2,0,0,train
"3,5,5-trimethylhexanoic acid",CC(CC(=O)O)CC(C)(C)C,-2.3542209788,train,TOX9254,0,train,1,1,0,1,0,0,0,0,0,66,C9H18O2,158.130679816,108.09899999999998,18.14399999999999,0.0,31.998,9,18,0,2,0.6831288983259711,0.1146605494151326,0.0,0.2022105522588963,2,1,0,1,train
"3-oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanamide",CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,-2.522680786,train,TOX24631,0,train,0,2,0,0,0,0,0,0,1,88,C11H11N3O3,233.080041212,132.12099999999998,11.087999999999997,42.021,47.997,11,11,3,3,0.5664910151912085,0.04754166541609675,0.18017210700304853,0.20579521238964613,3,3,0,0,train
2-methyl-1-phenylpropan-1-one,CC(C)C(=O)c1ccccc1,-2.35661526,train,TOX28177,0,valid,0,1,0,0,0,0,0,0,1,58,C10H12O,148.088815004,120.10999999999997,12.095999999999997,0.0,15.999,10,12,0,1,0.8104314969130595,0.0816166795992038,0.0,0.10795182348773659,1,0,0,0,train
4-tert-butylcyclohexan-1-one,CC(C)(C)C1CCC(=O)CC1,-2.4173816076,train,TOX24394,0,valid,0,1,0,0,0,0,0,0,1,64,C10H18O,154.135765196,120.10999999999997,18.14399999999999,0.0,15.999,10,18,0,1,0.7786558446189054,0.11762494084393818,0.0,0.10371921453715652,1,0,0,0,train
"3,4-dichloroaniline",Nc1ccc(Cl)c(Cl)c1,-2.4461379538,train,TOX1815,0,train,0,0,0,0,0,2,1,1,0,48,C6H5Cl2N,160.97990452,72.06599999999999,5.04,14.007,0.0,6,5,1,0,0.4447996839876804,0.03110746270499139,0.08645282343428856,0.0,1,1,0,0,train
"1,6-bis[2-(2-butoxyethoxy)ethyl] hexanedioate",CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,-2.8821848864,train,TOX7085,0,train,0,2,6,0,0,0,0,0,0,178,C22H42O8,434.28796830399995,264.24199999999996,42.336000000000006,0.0,127.99199999999999,22,42,0,8,0.6080539383758652,0.09742043859447264,0.0,0.29452562302966123,8,0,0,0,train
1-methoxy-4-methylbenzene,COc1ccc(C)cc1,-2.3395421013,train,TOX6710,0,test,0,0,1,0,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.7865299139702211,0.08251000679397874,0.0,0.13096007923580022,1,0,0,0,train
2-phenylphenol,Oc1ccccc1-c1ccccc1,-2.5067117536000003,train,TOX1151,0,test,0,0,0,1,0,0,0,0,0,64,C12H10O,170.07316494,144.13199999999998,10.079999999999998,0.0,15.999,12,10,0,1,0.8467842853869607,0.05922061441387453,0.0,0.09399510019916456,1,1,0,0,train
"2,6-dimethylhept-5-enal",CC(C)=CCCC(C)C=O,-2.4478585415,train,TOX24753,0,test,0,1,0,0,0,0,0,0,0,58,C9H16O,140.120115132,108.09899999999998,16.127999999999993,0.0,15.999,9,16,0,1,0.770891275512387,0.11501433400367972,0.0,0.11409439048393308,1,0,0,1,train
N-butylbenzenesulfonamide,CCCCNS(=O)(=O)c1ccccc1,-2.6757824138,train,TOX7540,0,train,0,0,0,0,0,0,1,0,0,78,C10H15NO2S,213.08234972,120.10999999999997,15.119999999999994,14.007,31.998,10,15,1,2,0.5630983300672285,0.0708854112947839,0.06566745740780677,0.15001265810915979,2,1,0,0,train
1-chloro-2-nitrobenzene,O=[N+]([O-])c1ccccc1Cl,-2.5639664909,train,TOX280,0,train,0,0,0,0,0,1,0,0,0,52,C6H4ClNO2,156.993056048,72.06599999999999,4.032,14.007,31.998,6,4,1,2,0.45739927390895935,0.025590901012973167,0.08890172383152657,0.20308969509253855,2,0,0,0,train
bromobenzene,Brc1ccccc1,-2.568561457,train,TOX4637,0,train,0,0,0,0,0,1,0,0,0,36,C6H5Br,155.95746226,72.06599999999999,5.04,0.0,0.0,6,5,0,0,0.45898987325648044,0.032099866250557295,0.0,0.0,0,0,0,0,train
1-methyl-4-nitrobenzene,Cc1ccc([N+](=O)[O-])cc1,-2.5149437885,train,TOX3792,0,train,0,0,0,0,0,0,0,0,0,52,C7H7NO2,137.047678464,84.07699999999998,7.056,14.007,31.998,7,7,1,2,0.6130831716956641,0.05145182225203809,0.10213799238723037,0.2333270136650673,2,0,0,0,train
butyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCCC,-2.5443674546,train,TOX4696,0,train,0,1,1,0,0,0,0,0,0,58,C8H14O2,142.099379688,96.08799999999998,14.111999999999995,0.0,31.998,8,14,0,2,0.6757338359189299,0.09924190213645759,0.0,0.22502426194461247,2,0,0,0,train
6-amino-4-hydroxynaphthalene-2-sulfonic acid,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,-2.8833112394,train,TOX6547,0,train,0,0,0,1,0,0,1,1,0,84,C10H9NO4S,239.025228768,120.10999999999997,9.072,14.007,63.996,10,9,1,4,0.5020229715948037,0.03791817832243826,0.05854496514135723,0.26748365739889324,5,3,0,0,train
"naphthalene-1,5-diamine",Nc1cccc2c(N)cccc12,-2.7678536958,train,TOX916,0,train,0,0,0,0,0,0,2,2,0,60,C10H10N2,158.08439832,120.10999999999997,10.079999999999998,28.014,0.0,10,10,2,0,0.7592096280751433,0.06371520315541956,0.1770751687694369,0.0,2,2,0,0,train
"1,4-dibutyl (2Z)-but-2-enedioate",CCCCOC(=O)/C=C\C(=O)OCCCC,-3.1280341619,train,TOX6724,0,valid,0,2,2,0,0,0,0,0,0,92,C12H20O4,228.13615912,144.13199999999998,20.15999999999999,0.0,63.996,12,20,0,4,0.631360386879731,0.088309503784693,0.0,0.2803301093355762,4,0,0,0,train
pent-1-ene,C=CCCC,-2.6756730859,train,TOX5849,0,test,0,0,0,0,0,0,0,0,0,30,C5H10,70.07825032,60.05499999999999,10.079999999999998,0.0,0.0,5,10,0,0,0.8562771797248164,0.14372282027518357,0.0,0.0,0,0,0,0,train
2-{[(2-ethylhexyl)oxy]methyl}oxirane,CCCCC(CC)COCC1CO1,-3.1148651615,train,TOX5301,0,train,0,0,2,0,0,0,0,0,0,78,C11H22O2,186.161979944,132.12099999999998,22.175999999999988,0.0,31.998,11,22,0,2,0.7092031455487265,0.11903701119192674,0.0,0.1717598432593468,2,0,0,2,train
N-(1-benzylpiperidin-4-yl)-N-phenylpropanamide,CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1,-3.4150433898,train,TOX28859,0,train,0,1,0,0,0,0,0,0,0,126,C21H26N2O,322.20451345199996,252.23099999999994,26.207999999999984,28.014,15.999,21,26,2,1,0.7822280525473556,0.081277213352685,0.08687804696512967,0.04961668713482936,2,0,0,0,train
undecanal,CCCCCCCCCCC=O,-3.1520232011,train,TOX1688,0,test,0,1,0,0,0,0,0,0,0,72,C11H22O,170.167065324,132.12099999999998,22.175999999999988,0.0,15.999,11,22,0,1,0.7758314933997275,0.13022032226241362,0.0,0.0939481843378588,1,0,0,0,train
"1,2-dichloro-4-(trifluoromethyl)benzene",FC(F)(F)c1ccc(Cl)c(Cl)c1,-3.2679824907,train,TOX7142,0,valid,0,0,0,0,0,5,0,0,0,66,C7H3Cl2F3,213.956390116,84.07699999999998,3.024,0.0,0.0,7,3,0,0,0.39105399509769717,0.01406505086022856,0.0,0.0,0,0,0,0,train
2-bromobutane,CCC(C)Br,-3.1114780979,train,TOX1499,0,train,0,0,0,0,0,1,0,0,0,32,C4H9Br,135.988762388,48.044,9.072,0.0,0.0,4,9,0,0,0.35063494380382426,0.06620931250912276,0.0,0.0,0,0,0,1,train
1-chloro-4-methylbenzene,Cc1ccc(Cl)cc1,-3.1023856768,train,TOX4814,0,train,0,0,0,0,0,1,0,0,0,42,C7H7Cl,126.023627904,84.07699999999998,7.056,0.0,0.0,7,7,0,0,0.664188772850078,0.05574076122162008,0.0,0.0,0,0,0,0,train
cyclohexanethiol,SC1CCCCC1,-3.3672139557,train,TOX7416,0,test,0,0,0,0,1,0,0,0,0,42,C6H12S,116.065971384,72.06599999999999,12.095999999999997,0.0,0.0,6,12,0,0,0.620034586893116,0.10407041271971706,0.0,0.0,1,1,0,0,train
Dicyclopentadiene,C1=CC2C3C=CC(C3)C2C1,-3.8202211698,train,TOX5023,0,train,0,0,0,0,0,0,0,0,0,52,C10H12,132.093900384,120.10999999999997,12.095999999999997,0.0,0.0,10,12,0,0,0.9085064217962877,0.09149357820371239,0.0,0.0,0,0,0,4,train
prop-2-en-1-yl 3-cyclohexylpropanoate,C=CCOC(=O)CCC1CCCCC1,-4.0624492536000005,train,TOX24755,0,valid,0,1,1,0,0,0,0,0,0,80,C12H20O2,196.14632988,144.13199999999998,20.15999999999999,0.0,31.998,12,20,0,2,0.7342809108971421,0.10270518110958274,0.0,0.1630139079932753,2,0,0,0,train
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,-4.1506087086,train,TOX867,0,train,0,0,0,0,0,0,2,2,0,88,C15H18N2,226.146998576,180.16499999999996,18.14399999999999,28.014,0.0,15,18,2,0,0.7960525443724233,0.08016860858154051,0.12377884704603598,0.0,2,2,0,0,train
"1,3-diphenylpropane-1,3-dione",O=C(CC(=O)c1ccccc1)c1ccccc1,-5.6579029620000005,train,TOX21247,1,test,0,2,0,0,0,0,0,0,2,84,C15H12O2,224.083729624,180.16499999999996,12.095999999999997,0.0,31.998,15,12,0,2,0.8033791285968453,0.05393763460998219,0.0,0.14268323679317219,2,0,0,0,train
2-(2-hydroxybenzoyl)-5-methoxyphenol,COc1ccc(C(=O)c2ccccc2O)c(O)c1,-7.2738841077,train,TOX2403,0,train,0,1,1,2,0,0,0,0,1,92,C14H12O4,244.073558864,168.15399999999997,12.095999999999997,0.0,63.996,14,12,0,4,0.6884616329438351,0.04952384071796466,0.0,0.2620145263382,4,2,0,0,train
"2-amino-2-(hydroxymethyl)propane-1,3-diol",NC(CO)(CO)CO,0.7906283690000001,train,TOX3723,0,train,0,0,0,3,0,0,1,1,0,50,C4H11NO3,121.073893212,48.044,11.087999999999997,14.007,47.997,4,11,1,3,0.3966120723814555,0.09153348302734116,0.11563036586976622,0.39622407872143706,4,4,0,0,train
barium(2+) ion bis(2-ethylhexanoate),CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2],-0.905288847,train,TOX24888,0,train,0,2,0,0,0,0,0,0,0,120,C16H30BaO4,424.11965663999996,192.17599999999996,30.23999999999998,0.0,63.996,16,30,0,4,0.45352338698258354,0.07136451597677816,0.0,0.1510265728984755,4,0,0,2,train
N-(butoxymethyl)prop-2-enamide,C=CC(=O)NCOCCCC,-0.6536630282,train,TOX7443,0,train,0,1,1,0,0,0,0,0,0,64,C8H15NO2,157.11027872,96.08799999999998,15.119999999999994,14.007,31.998,8,15,1,2,0.6111962751171977,0.09617525268266618,0.08909568547130328,0.2035327867288329,2,1,0,0,train
oxolan-2-ylmethanol,OCC1CCCO1,0.3887739198,train,TOX9128,0,train,0,0,1,1,0,0,0,0,0,42,C5H10O2,102.06807956,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.5880077937591179,0.09869483908237296,0.0,0.313297367158509,2,1,0,1,train
"pentane-2,4-dione",CC(=O)CC(C)=O,0.1864485079,train,TOX1979,0,train,0,2,0,0,0,0,0,0,2,40,C5H8O2,100.052429496,60.05499999999999,8.064,0.0,31.998,5,8,0,2,0.5998481776321704,0.08054576145909287,0.0,0.31960606090873683,2,0,0,0,train
2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethan-1-ol,OCCOCCOCCOCCO,0.7116903978,train,TOX6922,0,train,0,0,3,2,0,0,0,0,0,80,C8H18O5,194.115423676,96.08799999999998,18.14399999999999,0.0,79.995,8,18,0,5,0.49472009555829,0.09341646629974203,0.0,0.41186343814196796,5,2,0,0,train
methanol,CO,1.4942803838999998,train,TOX1731,0,train,0,0,0,1,0,0,0,0,0,14,CH4O,32.026214748,12.011,4.032,0.0,15.999,1,4,0,1,0.3748517570688471,0.12583484177017665,0.0,0.4993134011609762,1,1,0,0,train
2-hydroxyethyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCO,-0.1144208137,train,TOX2128,0,valid,0,1,1,1,0,0,0,0,0,52,C6H10O3,130.06299418,72.06599999999999,10.079999999999998,0.0,47.997,6,10,0,3,0.5537447269541964,0.07745326294921738,0.0,0.3688020100965861,3,1,0,0,train
3-methoxy-3-methylbutan-1-ol,COC(C)(C)CCO,-0.072529286,train,TOX24389,0,train,0,0,1,1,0,0,0,0,0,50,C6H14O2,118.099379688,72.06599999999999,14.111999999999995,0.0,31.998,6,14,0,2,0.6098192526401299,0.11941510966693741,0.0,0.2707656376929326,2,1,0,0,train
1-tert-butyl-4-vinylbenzene,C=Cc1ccc(C(C)(C)C)cc1,-4.5633510279000005,train,TOX2305,0,train,0,0,0,0,0,0,0,0,0,64,C12H16,160.125200512,144.13199999999998,16.127999999999993,0.0,0.0,12,16,0,0,0.8993635342568326,0.10063646574316731,0.0,0.0,0,0,0,0,train
"2-amino-2-ethylpropane-1,3-diol",CCC(N)(CO)CO,0.9015785325,train,TOX9150,0,train,0,0,0,2,0,0,1,1,0,50,C5H13NO2,119.094628656,60.05499999999999,13.103999999999996,14.007,31.998,5,13,1,2,0.5039693195931658,0.10996609714343257,0.1175438890940217,0.26852069416938007,3,3,0,0,train
3-sulfanylpropanoic acid,O=C(O)CCS,0.754917543,train,TOX6775,0,test,1,1,0,1,1,0,0,0,0,36,C3H6O2S,106.008850432,36.033,6.048,0.0,31.998,3,6,0,2,0.3394663953422644,0.05697812447006953,0.0,0.30145271607031826,3,2,0,0,train
2-({2-[2-(dimethylamino)ethoxy]ethyl}(methyl)amino)ethan-1-ol,CN(C)CCOCCN(C)CCO,0.4764657364,train,TOX24734,0,train,0,0,1,1,0,0,0,0,0,80,C9H22N2O2,190.168127944,108.09899999999998,22.175999999999988,28.014,31.998,9,22,2,2,0.5680839994324363,0.11653975310977624,0.14721972599284242,0.16815652146494509,4,1,0,0,train
"(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide",CC(C)(CO)[C@@H](O)C(=O)NCCCO,0.3944261529,train,TOX2906,0,train,0,1,0,3,0,0,0,0,0,84,C9H19NO4,205.131408088,108.09899999999998,19.15199999999999,14.007,63.996,9,19,1,4,0.5266596509690432,0.09330877839165129,0.06824227542459588,0.31178929521470966,4,4,0,1,train
1-[bis(2-hydroxypropyl)amino]propan-2-ol,CC(O)CN(CC(C)O)CC(C)O,0.4173208759000001,train,TOX1415,0,valid,0,0,0,3,0,0,0,0,0,80,C9H21NO3,191.152143532,108.09899999999998,21.16799999999999,14.007,47.997,9,21,1,3,0.5651614724657684,0.11067020091911471,0.07323117461612058,0.2509371519989962,4,3,0,3,train
2-hydroxyacetic acid,O=C(O)CO,0.5960163257,train,TOX5363,0,test,1,1,0,2,0,0,0,0,0,30,C2H4O3,76.01604398799999,24.022,4.032,0.0,47.997,2,4,0,3,0.31586698399758056,0.05301705434511052,0.0,0.6311159616573089,3,2,0,0,train
"1,4:3,6-dianhydro-D-glucitol",O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12,1.1774501829,train,TOX26196,0,test,0,0,2,2,0,0,0,0,0,58,C6H10O4,146.0579088,72.06599999999999,10.079999999999998,0.0,63.996,6,10,0,4,0.4931231268218581,0.0689740115777805,0.0,0.4379028616003613,4,2,0,4,train
"(5-ethyl-1,3-dioxan-5-yl)methanol",CCC1(CO)COCOC1,0.8350942171,train,TOX24949,0,train,0,0,2,1,0,0,0,0,0,60,C7H14O3,146.094294308,84.07699999999998,14.111999999999995,0.0,47.997,7,14,0,3,0.5751371540366382,0.09653455187227229,0.0,0.3283282940910895,3,1,0,0,train
1-ethylpyrrolidin-2-one,CCN1CCCC1=O,0.9463070612,train,TOX24413,0,train,0,1,0,0,0,0,0,0,0,46,C6H11NO,113.084063972,72.06599999999999,11.087999999999997,14.007,15.999,6,11,1,1,0.6368504772004241,0.0979851537645811,0.12378048780487805,0.14138388123011666,1,0,0,0,train
1-{bis[3-(dimethylamino)propyl]amino}propan-2-ol,CC(O)CN(CCCN(C)C)CCCN(C)C,0.6101059749000001,train,TOX24975,0,train,0,0,0,1,0,0,0,0,0,104,C13H31N3O,245.246712612,156.14299999999997,31.24799999999998,42.021,15.999,13,31,3,1,0.6362510237927396,0.12732925581982873,0.17122704361255206,0.06519267677487971,4,1,0,1,train
"2,5,8,11,14-pentaoxapentadecane",COCCOCCOCCOCCOC,0.6530976581,train,TOX24396,0,valid,0,0,5,0,0,0,0,0,0,92,C10H22O5,222.146723804,120.10999999999997,22.175999999999988,0.0,79.995,10,22,0,5,0.5403520768756663,0.09976561199562713,0.0,0.35988231112870656,5,0,0,0,train
"2,5,8,11-tetraoxadodecane",COCCOCCOCCOC,0.7490240663,train,TOX6224,0,train,0,0,4,0,0,0,0,0,0,74,C8H18O4,178.120509056,96.08799999999998,18.14399999999999,0.0,63.996,8,18,0,4,0.5391296541508629,0.10180218596404601,0.0,0.35906815988509105,4,0,0,0,train
2-methylpentanedioic acid,CC(CCC(=O)O)C(=O)O,0.8352249534999999,train,TOX1632,0,valid,2,2,0,2,0,0,0,0,0,58,C6H10O4,146.0579088,72.06599999999999,10.079999999999998,0.0,63.996,6,10,0,4,0.4931231268218581,0.0689740115777805,0.0,0.4379028616003613,4,2,0,1,train
2-oxobutanedioic acid,O=C(O)CC(=O)C(=O)O,0.8791925338,train,TOX1646,0,test,2,3,0,2,0,0,0,0,1,50,C4H4O5,132.005873228,48.044,4.032,0.0,79.995,4,4,0,5,0.3637740306350372,0.030529033625852763,0.0,0.6056969357391101,5,2,0,0,train
"3-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1-[({[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoyl}amino)methyl]urea",O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC1C(=O)NC(=O)N1CO,0.4108359647999999,train,TOX20151,0,train,0,6,0,2,0,0,0,0,0,148,C11H16N8O8,388.10910947199994,132.12099999999998,16.127999999999993,112.05600000000001,127.99199999999999,11,16,8,8,0.3402575863321116,0.041535216599664665,0.28858322366642025,0.32962397340180316,8,8,0,2,train
oxepan-2-one,O=C1CCCCCO1,0.9425469123,train,TOX7159,0,train,0,1,1,0,0,0,0,0,0,46,C6H10O2,114.06807956,72.06599999999999,10.079999999999998,0.0,31.998,6,10,0,2,0.6313603868797307,0.088309503784693,0.0,0.2803301093355761,2,0,0,0,train
oxolan-2-one,O=C1CCCO1,1.0650472922,train,TOX224,0,train,0,1,1,0,0,0,0,0,0,34,C4H6O2,86.036779432,48.044,6.048,0.0,31.998,4,6,0,2,0.558067139040539,0.0702520617957951,0.0,0.3716807991636659,2,0,0,0,train
piperidine,C1CCNCC1,1.0698153477,train,TOX1165,0,train,0,0,0,0,0,0,1,0,0,36,C5H11N,85.08914935199999,60.05499999999999,11.087999999999997,14.007,0.0,5,11,1,0,0.7052847915443334,0.13021726365237812,0.1644979448032883,0.0,1,1,0,0,train
prop-2-yn-1-ol,C#CCO,1.2513159198,train,TOX1883,0,train,0,0,0,1,0,0,0,0,0,22,C3H4O,56.026214748,36.033,4.032,0.0,15.999,3,4,0,1,0.6427119006849316,0.07191780821917808,0.0,0.2853702910958904,1,1,0,0,train
"propane-1,3-diol",OCCCO,1.1186438786,train,TOX21246,0,train,0,0,0,2,0,0,0,0,0,32,C3H8O2,76.052429496,36.033,8.064,0.0,31.998,3,8,0,2,0.4735265129114922,0.10597279716144294,0.0,0.42050068992706485,2,2,0,0,train
pyridin-3-ylmethanol,OCc1cccnc1,0.9620638041,train,TOX3367,0,train,0,0,0,1,0,0,0,0,0,42,C6H7NO,109.052763844,72.06599999999999,7.056,14.007,15.999,6,7,1,1,0.6603804706399824,0.06465801627446668,0.12835385968770618,0.14660765339784476,2,1,0,0,train
"2,2,6,6-tetramethylpiperidin-4-ol",CC1(C)CC(O)CC(C)(C)N1,-0.1966099864,train,TOX9655,0,train,0,0,0,1,0,0,1,0,0,66,C9H19NO,157.146664228,108.09899999999998,19.15199999999999,14.007,15.999,9,19,1,1,0.687403422423167,0.12178790133348588,0.08907075678666132,0.10173791945668555,2,2,0,0,train
2-(piperazin-1-yl)ethan-1-amine,NCCN1CCNCC1,-0.1112860428999999,train,TOX1997,0,train,0,0,0,0,0,0,2,1,0,54,C6H15N3,129.12659748,72.06599999999999,15.119999999999994,42.021,0.0,6,15,3,0,0.5577561587220506,0.1170215236016624,0.3252223176762869,0.0,3,2,0,0,train
2-(propan-2-yloxy)ethan-1-ol,CC(C)OCCO,-0.0176551044,train,TOX27466,0,train,0,0,1,1,0,0,0,0,0,44,C5H12O2,104.083729624,60.05499999999999,12.095999999999997,0.0,31.998,5,12,0,2,0.5766257957349565,0.11614129756406683,0.0,0.30723290670097647,2,1,0,0,train
dimethyl methylphosphonate,COP(C)(=O)OC,-0.0936877841,train,TOX494,0,train,0,0,0,0,0,0,0,0,0,44,C3H9O3P,124.028930778,36.033,9.072,0.0,47.997,3,9,0,3,0.2904107160127664,0.073116476997969,0.0,0.38683548792675465,3,0,0,0,train
2-[(Z)-octadec-9-enoxy]ethanol,CCCCCCCC/C=C\CCCCCCCCOCCO,-2.4949028287,train,TOX7714,0,test,0,0,1,1,0,0,0,0,0,132,C20H40O2,312.30283052,240.21999999999994,40.32,0.0,31.998,20,40,0,2,0.7686105369587056,0.12900831258918916,0.0,0.10238115045210502,2,1,1,0,train
1-(1-butoxypropan-2-yloxy)propan-2-ol,CCCCOCC(C)OCC(C)O,-0.6530596225,train,TOX7959,0,test,0,0,2,1,0,0,0,0,0,80,C10H22O3,190.156894564,120.10999999999997,22.175999999999988,0.0,47.997,10,22,0,3,0.631217712564969,0.116542202929321,0.0,0.25224008450570995,3,1,0,2,train
"1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)-1,3,5-triazinane-2,4,6-trione",Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O,-7.5440264742,train,TOX8008,0,test,0,0,0,3,0,0,0,0,0,276,C42H57N3O6,699.4247365440001,504.46200000000044,57.456000000000046,42.021,95.994,42,57,3,6,0.7207289840599033,0.08208785698059676,0.06003574627857236,0.13714741268092798,9,3,2,0,train
"2,6-di-tert-butyl-4-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]phenol",CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,-8.6280505595,train,TOX2411,0,test,0,0,0,2,0,0,0,0,0,172,C29H44O2,424.334130648,348.31900000000013,44.35200000000001,0.0,31.998,29,44,0,2,0.8202129187673222,0.1044389865989747,0.0,0.07534809463370291,2,2,1,0,train
anthracene,c1ccc2cc3ccccc3cc2c1,-6.4448105798,train,TOX3878,0,train,0,0,0,0,0,0,0,0,0,66,C14H10,178.07825032,168.15399999999997,10.079999999999998,0.0,0.0,14,10,0,0,0.9434451339250649,0.056554866074935206,0.0,0.0,0,0,0,0,train
"9,10-anthraquinone",O=C1c2ccccc2C(=O)c2ccccc21,-6.0397604981,train,TOX95,0,train,0,2,0,0,0,0,0,0,2,76,C14H8O2,208.052429496,168.15399999999997,8.064,0.0,31.998,14,8,0,2,0.8075940369616167,0.038729012179659586,0.0,0.15367695085872365,2,0,0,0,train
"1,4-bis(2-ethylhexyl) benzene-1,4-dicarboxylate",CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1,-8.9896322186,train,TOX7625,0,train,0,2,2,0,0,0,0,0,0,158,C24H38O4,390.277009696,288.264,38.303999999999995,0.0,63.996,24,38,0,4,0.7380710971825356,0.09807355516637471,0.0,0.16385534765108908,4,0,1,2,train
"bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate",CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC,-5.949075231,train,TOX7887,0,train,0,2,2,0,0,4,0,0,0,182,C24H34Br4O4,701.9190579680002,288.264,34.271999999999984,0.0,63.996,24,34,0,4,0.4082203730662697,0.04853373513767653,0.0,0.09062689407886171,4,0,2,2,train
"1,4-bis(propan-2-yl)benzene",CC(C)c1ccc(C(C)C)cc1,-6.6027992709,train,TOX6652,0,train,0,0,0,0,0,0,0,0,0,66,C12H18,162.140850576,144.13199999999998,18.14399999999999,0.0,0.0,12,18,0,0,0.8881904902758263,0.11180950972417358,0.0,0.0,0,0,0,0,train
"1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,-7.1886381337000005,train,TOX27565,0,train,0,0,0,0,0,14,0,0,0,134,C8H4F13I,473.915014988,96.08799999999998,4.032,0.0,0.0,8,4,0,0,0.2027181549289237,0.008506365005759518,0.0,0.0,0,0,1,0,train
chromium (III) oxide,O=[Cr]O[Cr]=O,-7.6862678201,train,TOX326,0,valid,0,0,0,0,0,0,0,0,0,30,Cr2O3,151.86575886,0.0,0.0,0.0,47.997,0,0,0,3,0.0,0.0,0.0,0.315792590253242,3,0,0,0,train
"1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate",CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,-8.2520983426,train,TOX6265,0,train,0,3,3,0,0,0,0,0,0,222,C33H54O6,546.392039448,396.3630000000002,54.43200000000004,0.0,95.994,33,54,0,6,0.7248920515957707,0.09954845470556282,0.0,0.17555949369866608,6,0,2,3,train
ethyl 2-cyanoprop-2-enoate,C=C(C#N)C(=O)OCC,-6.717139790499999,train,TOX5279,1,train,0,1,1,0,0,0,0,0,0,48,C6H7NO2,125.047678464,72.06599999999999,7.056,14.007,31.998,6,7,1,2,0.5759428420724544,0.0563907070416457,0.11194226665707642,0.25572418422882354,3,0,0,0,train
8-methylnonyl methacrylate,C=C(C)C(=O)OCCCCCCCC(C)C,-6.0559466089,train,TOX5466,0,train,0,1,1,0,0,0,0,0,0,94,C14H26O2,226.193280072,168.15399999999997,26.207999999999984,0.0,31.998,14,26,0,2,0.7428609294928433,0.11578017317547266,0.0,0.14135889733168408,2,0,0,0,train
cyclododecane,C1CCCCCCCCCCC1,-7.0220260604,train,TOX1552,0,train,0,0,0,0,0,0,0,0,0,72,C12H24,168.187800768,144.13199999999998,24.191999999999986,0.0,0.0,12,24,0,0,0.8562771797248163,0.14372282027518352,0.0,0.0,0,0,0,0,train
10-[(2-methylprop-2-enoyl)oxy]decyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C,-6.3502060506,train,TOX24972,0,test,0,2,2,0,0,0,0,0,0,126,C18H30O4,310.21440944,216.19799999999995,30.23999999999998,0.0,63.996,18,30,0,4,0.6964378901795549,0.09741201028237881,0.0,0.2061500995380661,4,0,0,0,train
"1,3-dibromo-5-{2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl}-2-(2,3-dibromopropoxy)benzene",CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,-9.8164351053,train,TOX12129,0,test,0,0,2,0,0,8,0,0,0,172,C21H20Br8O2,935.4930266800002,252.23099999999994,20.15999999999999,0.0,31.998,21,20,0,2,0.26730117282256327,0.021364509691920795,0.0,0.033909800650896924,2,0,2,2,train
"ethyl 2-cyano-3,3-diphenylprop-2-enoate",CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,-7.7440158853,train,TOX24821,0,train,0,1,1,0,0,0,0,0,0,104,C18H15NO2,277.11027872000005,216.19799999999995,15.119999999999994,14.007,31.998,18,15,1,2,0.7795891433454849,0.05452126221049099,0.05050789151999653,0.1153817029240272,3,0,0,0,train
"1,4-bis(2-ethylhexyl) (2Z)-but-2-enedioate",CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC,-6.9758197173,train,TOX7094,0,test,0,2,2,0,0,0,0,0,0,140,C20H36O4,340.261359632,240.21999999999994,36.28799999999999,0.0,63.996,20,36,0,4,0.7054836360218963,0.1065714352841669,0.0,0.18794492869393595,4,0,1,2,train
O~15~-acetylretinoic acid,CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,-7.5165300857,train,TOX1240,0,train,0,1,1,0,0,0,0,0,0,132,C22H32O2,328.240230264,264.24199999999996,32.25599999999998,0.0,31.998,22,32,0,2,0.8043994447420967,0.09819297647459926,0.0,0.09740757878330324,2,0,1,0,train
dodecyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCCCCCCCCCCC,-8.4055410062,train,TOX7103,0,train,0,1,1,0,0,0,0,0,0,106,C16H30O2,254.2245802,192.17599999999996,30.23999999999998,0.0,31.998,16,30,0,2,0.7553672360797757,0.11886138341443472,0.0,0.12577138050578984,2,0,1,0,train
octadecyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC,-8.5296561698,train,TOX7975,0,train,0,1,1,0,0,0,0,0,0,142,C22H42O2,338.318480584,264.24199999999996,42.336000000000006,0.0,31.998,22,42,0,2,0.7804510656396197,0.1250413496526629,0.0,0.094507584707717,2,0,1,0,train
lactic acid,CC(O)C(=O)O,1.0454,train,TOX3192,0,test,1,1,0,2,0,0,0,0,0,36,C3H6O3,90.031694052,36.033,6.048,0.0,47.997,3,6,0,3,0.40001998268167593,0.06714181043095985,0.0,0.5328382068873644,3,2,0,1,train
estradiol,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,-4.8789,train,TOX573,0,train,0,0,0,2,0,0,0,0,0,108,C18H24O2,272.177630008,216.19799999999995,24.191999999999986,0.0,31.998,18,24,0,2,0.7937133794440284,0.08881448521961317,0.0,0.11747213533635847,2,2,0,5,train
"2,3,6-trichlorobenzoic acid",O=C(O)c1c(Cl)ccc(Cl)c1Cl,-1.4666,train,TOX20296,0,train,1,1,0,1,0,3,0,0,0,64,C7H3Cl3O2,223.919862376,84.07699999999998,3.024,0.0,31.998,7,3,0,2,0.37291646337677076,0.013412697708664142,0.0,0.14192443825457512,2,1,0,0,train
thalidomide,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,-2.6758,train,TOX2524,0,test,0,4,0,0,0,0,0,0,0,96,C13H10N2O4,258.0640568,156.14299999999997,10.079999999999998,28.014,63.996,13,10,2,4,0.6046593580216316,0.039034515340796876,0.10848342388463134,0.24782270275294024,4,1,0,1,train
reserpine,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,-3.9208,train,TOX1237,0,train,0,2,7,0,0,0,0,0,0,236,C33H40N2O9,608.27338086,396.3630000000002,40.32,28.014,143.99099999999999,33,40,2,9,0.6511759719265041,0.06624083274189728,0.046023578582130714,0.23655961674946752,10,1,1,6,train
epinephrine,CNC[C@H](O)c1ccc(O)c(O)c1,-3.0077,train,TOX29375,0,train,0,0,0,3,0,0,1,0,0,72,C9H13NO3,183.089543276,108.09899999999998,13.103999999999996,14.007,47.997,9,13,1,3,0.5900374985671943,0.07152565131244983,0.07645450228430137,0.2619823478360543,4,4,0,1,train
propylthiouracil,CCCc1cc(=O)[nH]c(=S)[nH]1,-2.1504,train,TOX1209,0,train,0,0,0,0,0,0,0,0,0,60,C7H10N2OS,170.05138394,84.07699999999998,10.079999999999998,28.014,15.999,7,10,2,1,0.493882058541915,0.059211569752756446,0.16455882093786897,0.09398074449150302,2,2,0,0,train
mechlorethamine,CN(CCCl)CCCl,-1.1141,train,TOX5757,1,train,0,0,0,0,0,2,0,0,0,50,C5H11Cl2N,155.026854712,60.05499999999999,11.087999999999997,14.007,0.0,5,11,1,0,0.38482980468549743,0.07105141743989335,0.08975624134925923,0.0,1,0,0,0,train
spironolactone,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21,-4.2773,train,TOX14186,0,valid,0,3,1,0,0,0,0,0,1,158,C24H32O4S,416.2021305039999,288.264,32.25599999999998,0.0,63.996,24,32,0,4,0.6919725480876556,0.07742994793354496,0.0,0.15362124714642691,5,0,0,7,train
trichlorfon,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,-0.3315,train,TOX1389,0,train,0,0,0,1,0,3,0,0,0,74,C4H8Cl3O4P,255.92257840599999,48.044,8.064,0.0,63.996,4,8,0,4,0.18662430031425162,0.03132416863154869,0.0,0.24858897516673983,4,1,0,1,train
coumaphos,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,-5.3835,train,TOX347,0,train,0,0,0,0,0,1,0,0,0,120,C14H16ClO5PS,362.0144589219999,168.15399999999997,16.127999999999993,0.0,79.995,14,16,0,5,0.463526577372502,0.04445779844585149,0.0,0.2205110110786143,6,0,0,0,train
3-isothiocyanato-1-propene,C=CCN=C=S,-1.6953,train,TOX47,0,train,0,0,0,0,0,0,0,0,0,32,C4H5NS,99.01427016,48.044,5.04,14.007,0.0,4,5,1,0,0.48451965549930415,0.05082797152020009,0.14125940418322275,0.0,2,0,0,0,train
"1,1-dimethylhydrazine",CN(C)N,1.2211,train,TOX516,0,valid,0,0,0,0,0,0,1,1,0,26,C2H8N2,60.06874825599999,24.022,8.064,28.014,0.0,2,8,2,0,0.3997004991680533,0.13417637271214644,0.4661231281198004,0.0,2,1,0,0,train
sucrose,OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.7878,train,TOX1288,0,train,0,0,3,8,0,0,0,0,0,136,C12H22O11,342.11621152399994,144.13199999999998,22.175999999999988,0.0,175.98899999999998,12,22,0,11,0.4210729278959499,0.06478584387242653,0.0,0.5141412282316233,11,8,2,9,train
"1,2-propanediol",CC(O)CO,1.1186,train,TOX1206,0,train,0,0,0,2,0,0,0,0,0,32,C3H8O2,76.052429496,36.033,8.064,0.0,31.998,3,8,0,2,0.4735265129114922,0.10597279716144294,0.0,0.42050068992706485,2,2,0,1,train
chlordane,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,-6.8644,train,TOX28117,0,test,0,0,0,0,0,8,0,0,0,102,C10H6Cl8,405.797771632,120.10999999999997,6.048,0.0,0.0,10,6,0,0,0.2931070666842368,0.014759067016120762,0.0,0.0,0,0,1,6,train
testosterone propionate,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,-5.3669,train,TOX16515,0,train,0,2,1,0,0,0,0,0,1,138,C22H32O3,344.23514488399996,264.24199999999996,32.25599999999998,0.0,47.997,22,32,0,3,0.767041611634421,0.09363270874758696,0.0,0.1393256796179915,3,0,0,6,train
a-estradiol,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O,-4.8441,train,TOX2377,0,train,0,0,0,2,0,0,0,0,0,108,C18H24O2,272.177630008,216.19799999999995,24.191999999999986,0.0,31.998,18,24,0,2,0.7937133794440284,0.08881448521961317,0.0,0.11747213533635847,2,2,0,5,train
nikethamide,CCN(CC)C(=O)c1cccnc1,0.7490000000000001,train,TOX26524,0,test,0,1,0,0,0,0,0,0,0,70,C10H14N2O,178.110613068,120.10999999999997,14.111999999999995,28.014,15.999,10,14,2,1,0.6738856004712876,0.0791763682778354,0.15717451678963165,0.08976351446124498,2,0,0,0,train
sulfaquinoxaline,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,-4.6026,train,TOX22424,0,test,0,0,0,0,0,0,2,1,0,106,C14H12N4O2S,300.068096624,168.15399999999997,12.095999999999997,56.028,31.998,14,12,4,2,0.5598732116280384,0.04027395344655941,0.1865467149226051,0.10653819133457411,5,2,0,0,train
"1,2-propanediol-3-(2-tolyloxy)",Cc1ccccc1OCC(O)CO,-1.1887,train,TOX3254,0,train,0,0,1,2,0,0,0,0,0,72,C10H14O3,182.094294308,120.10999999999997,14.111999999999995,0.0,47.997,10,14,0,3,0.6591518996372495,0.07744527189810062,0.0,0.2634028284646497,3,2,0,1,train
"1-propanol, 2,3-dimercapto-",OCC(S)CS,-0.1547,train,TOX20461,0,train,0,0,0,1,2,0,0,0,0,38,C3H8OS2,124.001656876,36.033,8.064,0.0,15.999,3,8,0,1,0.290050712388312,0.06491185703936247,0.0,0.12878531755614586,3,3,0,1,train
acetamide,CC(N)=O,1.5808,train,TOX5,0,test,0,1,0,0,0,0,0,1,0,24,C2H5NO,59.03711378,24.022,5.04,14.007,15.999,2,5,1,1,0.40668382203562,0.08532538768876549,0.23713347328502743,0.2708573169905871,1,1,0,0,train
n-methyl o-(3-isopropylphenyl)carbamate,CNC(=O)Oc1cccc(C(C)C)c1,-3.3567,train,TOX20324,0,train,0,1,1,0,0,0,0,0,0,76,C11H15NO2,193.11027872,132.12099999999998,15.119999999999994,14.007,31.998,11,15,1,2,0.683693323535804,0.07824224046034586,0.07248274220423709,0.16558169379961296,2,1,0,0,train
colchicine,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,-0.9482,train,TOX4845,1,train,0,1,4,0,0,0,0,0,0,154,C22H25NO6,399.16818752,264.24199999999996,25.199999999999985,14.007,95.994,22,25,1,6,0.6615261751989641,0.06308784983088944,0.03506632986433607,0.24031964510580972,6,1,0,1,train
"3,5-diiodotyrosine",N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,-2.8583,train,TOX28606,0,train,1,1,0,2,0,2,1,1,0,82,C9H9I2NO3,432.86718914799997,108.09899999999998,9.072,14.007,47.997,9,9,1,3,0.24966107214370994,0.02095232376328862,0.03234999988452202,0.11085192721192286,4,3,0,1,train
pyridoxal,Cc1ncc(CO)c(C=O)c1O,0.4758,train,TOX26020,0,train,0,1,0,2,0,0,0,0,0,64,C8H9NO3,167.058243148,96.08799999999998,9.072,14.007,47.997,8,9,1,3,0.5748127587279557,0.05427005814649087,0.08379196477710513,0.28712521834844823,4,2,0,0,train
acetone,CC(C)=O,1.236,train,TOX1482,0,test,0,1,0,0,0,0,0,0,1,24,C3H6O,58.041864812,36.033,6.048,0.0,15.999,3,6,0,1,0.6204028925619834,0.10413223140495867,0.0,0.27546487603305786,1,0,0,0,train
dimethyl sulfoxide,CS(C)=O,1.1072,train,TOX1735,0,test,0,0,0,0,0,0,0,0,0,26,C2H6OS,78.013935812,24.022,6.048,0.0,15.999,2,6,0,1,0.30743831268557387,0.07740350158697656,0.0,0.204758370021501,1,0,0,0,train
norethindrone,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,-4.6271,train,TOX3380,0,train,0,1,0,1,0,0,0,0,1,118,C20H26O2,298.193280072,240.21999999999994,26.207999999999984,0.0,31.998,20,26,0,2,0.8049566726759729,0.08782076628711968,0.0,0.10722256103690696,2,1,0,6,train
hexachlorophene,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,-3.4634,train,TOX690,0,train,0,0,0,2,0,6,0,0,0,112,C13H6Cl6O2,403.849895512,156.14299999999997,6.048,0.0,31.998,13,6,0,2,0.3837314177441036,0.014863347153034967,0.0,0.07863713330072965,2,2,1,0,train
deferoxamine,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,-1.6695,train,TOX17649,0,train,0,5,0,0,0,0,1,1,0,226,C25H48N6O8,560.353362496,300.27500000000003,48.38400000000002,84.042,127.99199999999999,25,48,6,8,0.535542623146713,0.08629321214996442,0.149889511729235,0.22827465297408733,9,6,1,0,train
methoxychlor,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,-6.5386,train,TOX827,0,train,0,0,2,0,0,3,0,0,0,112,C16H15Cl3O2,344.01376276,192.17599999999996,15.119999999999994,0.0,31.998,16,15,0,2,0.5559795517469831,0.0437432916826991,0.0,0.09257260894596604,2,0,1,0,train
alizarine,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,-2.7785,train,TOX25960,0,train,0,2,0,2,0,0,0,0,2,88,C14H8O4,240.042258736,168.15399999999997,8.064,0.0,63.996,14,8,0,4,0.7000174844097347,0.03357006669053428,0.0,0.2664124488997311,4,2,0,0,train
bendroflumethiazide,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,-3.5913,train,TOX2647,0,train,0,0,0,0,0,3,3,1,0,146,C15H14F3N3O4S2,421.03778258799997,180.16499999999996,14.111999999999995,42.021,63.996,15,14,3,4,0.4275168358557454,0.03348662385921948,0.09971240229508661,0.15185728319831426,5,3,0,1,train
quinethazone,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,-3.2859,train,TOX3548,0,train,0,1,0,0,0,1,2,1,0,98,C10H12ClN3O3S,289.028789924,120.10999999999997,12.095999999999997,42.021,47.997,10,12,3,3,0.41453835109613996,0.04174719752609199,0.14502802473908002,0.16565312827875645,4,3,0,1,train
bromoform,BrC(Br)Br,-1.9113,train,TOX1374,0,train,0,0,0,0,0,3,0,0,0,26,CHBr3,249.762836332,12.011,1.008,0.0,0.0,1,1,0,0,0.04752483866245138,0.003988430386458329,0.0,0.0,0,0,0,0,train
iodoform,IC(I)I,-3.5952,train,TOX743,0,train,0,0,0,0,0,3,0,0,0,26,CHI3,393.721244032,12.011,1.008,0.0,0.0,1,1,0,0,0.030505599000332714,0.0025601235361198383,0.0,0.0,0,0,0,0,train
2-methylaziridine,CC1CN1,1.2434,train,TOX4286,0,train,0,0,0,0,0,0,1,0,0,24,C3H7N,57.057849223999995,36.033,7.056,14.007,0.0,3,7,1,0,0.6310949978982766,0.1235813366960908,0.24532366540563263,0.0,1,1,0,1,train
cacodylic acid,C[As](C)(=O)O,1.1612,train,TOX508,0,train,0,0,0,0,0,0,0,0,0,32,C2H7AsO2,137.966200964,24.022,7.056,0.0,31.998,2,7,0,2,0.1740749865940086,0.05113117581414224,0.0,0.23187292569457532,2,1,0,0,train
"3,3-dimethyl-2-butanone",CC(=O)C(C)(C)C,-0.7219,train,TOX1752,0,train,0,1,0,0,0,0,0,0,1,42,C6H12O,100.088815004,72.06599999999999,12.095999999999997,0.0,15.999,6,12,0,1,0.7195016024201036,0.12076556743642733,0.0,0.15973283014346903,1,0,0,0,train
"1,1,2,2,-tetrachlorodifluoroethane",FC(Cl)(Cl)C(F)(Cl)Cl,-3.2301,train,TOX6091,0,train,0,0,0,0,0,6,0,0,0,50,C2Cl4F2,201.87221716,24.022,0.0,0.0,0.0,2,0,0,0,0.11785311288819113,0.0,0.0,0.0,0,0,0,0,train
camphor,CC12CCC(CC1=O)C2(C)C,-1.9784,train,TOX10955,0,train,0,1,0,0,0,0,0,0,1,62,C10H16O,152.120115132,120.10999999999997,16.127999999999993,0.0,15.999,10,16,0,1,0.7889672024540682,0.10594008026957963,0.0,0.10509271727635201,1,0,0,2,train
2-methyl-2-nitro-1-propanol,CC(C)(CO)[N+](=O)[O-],1.4681,train,TOX6436,0,test,0,0,0,1,0,0,0,0,0,48,C4H9NO3,119.058243148,48.044,9.072,14.007,47.997,4,9,1,3,0.40332437877770316,0.07615849563465413,0.11758730691739423,0.4029298186702485,3,1,0,0,train
dionine,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,-2.079,train,TOX26760,0,test,0,0,2,1,0,0,0,0,0,122,C19H23NO3,313.167793596,228.20899999999995,23.183999999999987,14.007,47.997,19,23,1,3,0.7281786360431015,0.07397645797502841,0.04469411002657969,0.15315079595528988,4,1,0,5,train
phenolphthalein,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,-2.9008,train,TOX1125,0,test,0,1,1,2,0,0,0,0,0,118,C20H14O4,318.089208928,240.21999999999994,14.111999999999995,0.0,63.996,20,14,0,4,0.7546304440702669,0.04433163278128218,0.0,0.20103792314845065,4,2,0,0,train
chlorthalidone,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,-3.4507,train,TOX2812,0,train,0,1,0,1,0,1,1,1,0,114,C14H11ClN2O4S,338.012805512,168.15399999999997,11.087999999999997,28.014,63.996,14,11,2,4,0.49636333581287695,0.03272997768410611,0.0826927845276469,0.18890581275902374,4,3,0,1,train
"2-methyl-2-nitropropane-1,3-diol",CC(CO)(CO)[N+](=O)[O-],0.7724,train,TOX21437,0,train,0,0,0,2,0,0,0,0,0,54,C4H9NO4,135.053157768,48.044,9.072,14.007,63.996,4,9,1,4,0.35556805482574616,0.06714081661350364,0.10366417750279383,0.4736269510579563,4,2,0,0,train
acetyl tributyl citrate,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,-4.9058,train,TOX6446,0,train,0,4,4,0,0,0,0,0,0,162,C20H34O8,402.22536804799995,240.21999999999994,34.271999999999984,0.0,127.99199999999999,20,34,0,8,0.596843601236322,0.08515121097981526,0.0,0.31800518778386205,8,0,0,0,train
triethyl citrate,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,-0.6285,train,TOX20701,0,train,0,3,3,1,0,0,0,0,0,110,C12H20O7,276.12090298000004,144.13199999999998,20.15999999999999,0.0,111.993,12,20,0,7,0.5216787013410066,0.07296813073456754,0.0,0.4053531679244259,7,1,0,0,train
"1,1,1-tris(hydroxymethyl)propane",CCC(CO)(CO)CO,0.8723,train,TOX6448,0,train,0,0,0,3,0,0,0,0,0,56,C6H14O3,134.094294308,72.06599999999999,14.111999999999995,0.0,47.997,6,14,0,3,0.5371045276690889,0.10517607602012295,0.0,0.3577193963107882,3,3,0,0,train
pentaerythritol tetranitrate,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],-3.8664,train,TOX1109,0,valid,0,0,0,0,0,0,0,0,0,120,C5H8N4O12,316.01387169599997,60.05499999999999,8.064,56.028,191.98799999999997,5,8,4,12,0.18996631186043936,0.02550808989830294,0.17722808293925063,0.6072975153020069,12,0,2,0,train
"2,3-dichloropropene",C=C(Cl)CCl,-1.7128,train,TOX5012,0,train,0,0,0,0,0,2,0,0,0,30,C3H4Cl2,109.969005488,36.033,4.032,0.0,0.0,3,4,0,0,0.3247064548395527,0.03633381694316533,0.0,0.0,0,0,0,0,train
chloroacetone,CC(=O)CCl,-0.012,train,TOX1547,0,train,0,1,0,0,0,1,0,0,1,30,C3H5ClO,92.00289246,36.033,5.04,0.0,15.999,3,5,0,1,0.3894406917049446,0.05447176438800324,0.0,0.1729154282626317,1,0,0,0,train
1-amino-2-propanol,CC(O)CN,1.1243,train,TOX1764,0,train,0,0,0,1,0,0,1,1,0,32,C3H9NO,75.068413908,36.033,9.072,14.007,15.999,3,9,1,1,0.4797299996005911,0.12078124375923631,0.18648400367456164,0.2130047529656109,2,2,0,1,train
bromoacetic acid,O=C(O)CBr,1.1002,train,TOX1495,0,train,1,1,0,1,0,1,0,0,0,30,C2H3BrO2,137.931641436,24.022,3.024,0.0,31.998,2,3,0,2,0.17288482022051413,0.021763537438466186,0.0,0.23028758960186543,2,1,0,0,train
dichloroacetic acid,O=C(O)C(Cl)Cl,0.8896,train,TOX428,0,valid,1,1,0,1,0,2,0,0,0,36,C2H2Cl2O2,127.943184664,24.022,2.016,0.0,31.998,2,2,0,2,0.18630081742178653,0.015634936638178405,0.0,0.2481580865815638,2,1,0,0,train
"peroxide, bis(1-methyl-1-phenylethyl)",CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1,-5.7692,train,TOX5017,0,train,0,0,0,0,0,0,0,0,0,106,C18H22O2,270.161979944,216.19799999999995,22.175999999999988,0.0,31.998,18,22,0,2,0.7996316186587367,0.08202032754871061,0.0,0.11834805379255248,2,0,0,0,train
p-tert-amylphenol,CCC(C)(C)c1ccc(O)cc1,-2.9902,train,TOX1771,0,train,0,0,0,1,0,0,0,0,0,66,C11H16O,164.120115132,132.12099999999998,16.127999999999993,0.0,15.999,11,16,0,1,0.8043994447420972,0.09819297647459935,0.0,0.0974075787833033,1,1,0,0,train
chlormezanone,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,-2.0394,train,TOX2798,0,test,0,1,0,0,0,1,0,0,0,92,C11H12ClNO3S,273.022641924,132.12099999999998,12.095999999999997,14.007,47.997,11,12,1,3,0.48264965788829584,0.044187754117943595,0.051168805549771504,0.17533727136234617,3,0,0,1,train
musk ketone,CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,-5.1901,train,TOX5690,0,train,0,1,0,0,0,0,0,0,1,114,C14H18N2O5,294.121571676,168.15399999999997,18.14399999999999,28.014,79.995,14,18,2,5,0.5713557611609644,0.061649909788078404,0.09518631904779702,0.27180801000315996,5,0,0,0,train
purpurin,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,-4.6024,train,TOX1214,0,test,0,2,0,3,0,0,0,0,2,94,C14H8O5,256.03717335600004,168.15399999999997,8.064,0.0,79.995,14,8,0,5,0.6563054958179327,0.03147381280419027,0.0,0.31222069137787706,5,3,0,0,train
"benzoic acid, 2- bis(4-hydroxyphenyl)methyl -",O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,-3.2626,train,TOX2439,0,train,1,1,0,3,0,0,0,0,0,120,C20H16O4,320.10485899199995,240.21999999999994,16.127999999999993,0.0,63.996,20,16,0,4,0.7498813775191666,0.05034587818095544,0.0,0.1997727442998776,4,3,0,0,train
"1-amino-2-methyl-9,10-anthracenedione",Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,-5.8541,train,TOX57,1,train,0,2,0,0,0,0,1,1,2,88,C15H11NO2,237.078978592,180.16499999999996,11.087999999999997,14.007,31.998,15,11,1,2,0.7593632248438407,0.04673393520977163,0.05903699769870773,0.13486584224767975,3,1,0,0,train
methylprednisolone,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,-3.4942,train,TOX3300,0,train,0,2,0,3,0,0,0,0,2,148,C22H30O5,374.20932406,264.24199999999996,30.23999999999998,0.0,79.995,22,30,0,5,0.7056294512079511,0.08075262299153212,0.0,0.21361792580051642,5,3,0,8,train
rotenone,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,-6.2949,train,TOX1248,0,train,0,1,5,0,0,0,0,0,1,150,C23H22O6,394.1416384239999,276.253,22.175999999999988,0.0,95.994,23,22,0,6,0.7003977962745578,0.05622390175015144,0.0,0.24337830197529042,6,0,0,3,train
didecyl phthalate,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,-9.3076,train,TOX6512,0,train,0,2,2,0,0,0,0,0,0,182,C28H46O4,446.33960995199993,336.3080000000001,46.368000000000016,0.0,63.996,28,46,0,4,0.7529193681269472,0.10380771572876735,0.0,0.1432729161442847,4,0,1,0,train
diphenylacetonitrile,N#CC(c1ccccc1)c1ccccc1,-2.9437,train,TOX539,0,train,0,0,0,0,0,0,0,0,0,72,C14H11N,193.089149352,168.15399999999997,11.087999999999997,14.007,0.0,14,11,1,0,0.8701416307458252,0.05737675227297424,0.07248161698120043,0.0,1,0,0,0,train
"benzoic acid, 2-hydroxy-, 2-hydroxyethyl ester",O=C(OCCO)c1ccccc1O,-1.1567,train,TOX28913,0,train,0,1,1,2,0,0,0,0,0,70,C9H10O4,182.0579088,108.09899999999998,10.079999999999998,0.0,63.996,9,10,0,4,0.5933799917661589,0.0553314121037464,0.0,0.3512885961300947,4,2,0,0,train
hexabromobenzene,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,-9.5374,train,TOX4128,0,train,0,0,0,0,0,6,0,0,0,66,C6Br6,545.5100226000001,72.06599999999999,0.0,0.0,0.0,6,0,0,0,0.13067508023717564,0.0,0.0,0.0,0,0,2,0,train
"1,3,5-trichloroisocyanuric acid",O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,-1.2871,train,TOX6523,0,test,0,0,0,0,0,3,0,0,0,66,C3Cl3N3O3,230.9005239,36.033,0.0,42.021,47.997,3,0,3,3,0.15504066090099394,0.0,0.18080547308635603,0.20651865238156705,6,0,0,0,train
"2,4,6-trichlorophenol",Oc1c(Cl)cc(Cl)cc1Cl,-2.3924,train,TOX1386,0,valid,0,0,0,1,0,3,0,0,0,54,C6H3Cl3O,195.924947756,72.06599999999999,3.024,0.0,15.999,6,3,0,1,0.36498723714598275,0.015315424820712291,0.0,0.08102892913577246,1,1,0,0,train
dinoseb,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,-3.6646,train,TOX207,0,train,0,0,0,1,0,0,0,0,0,92,C10H12N2O5,240.074621484,120.10999999999997,12.095999999999997,28.014,79.995,10,12,2,5,0.5000104073434215,0.050354890410673765,0.11662052744416461,0.33301417480174017,5,1,0,1,train
4-chloro-2-nitroaniline,Nc1ccc(Cl)cc1[N+](=O)[O-],-2.5380000000000003,train,TOX10384,0,train,0,0,0,0,0,1,1,1,0,58,C6H5ClN2O2,172.00395508,72.06599999999999,5.04,28.014,31.998,6,5,2,2,0.41760203046861866,0.029205370543138768,0.16233318460227963,0.18541933465066554,3,1,0,0,train
chlorothymol,Cc1cc(O)c(C(C)C)cc1Cl,-2.2664,train,TOX21547,0,train,0,0,0,1,0,1,0,0,0,66,C10H13ClO,184.065492716,120.10999999999997,13.103999999999996,0.0,15.999,10,13,0,1,0.6504175105325288,0.07096054498391689,0.0,0.08663749688627036,1,1,0,0,train
l-sparteine,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,-1.8871,train,TOX3591,0,train,0,0,0,0,0,0,0,0,0,96,C15H26N2,234.20959883199998,180.16499999999996,26.207999999999984,28.014,0.0,15,26,2,0,0.7686646443702083,0.11181507506815648,0.11952028056163529,0.0,2,0,0,4,train
2-naphthylamine,Nc1ccc2ccccc2c1,-2.8795,train,TOX921,0,train,0,0,0,0,0,0,1,1,0,54,C10H9N,143.073499288,120.10999999999997,9.072,14.007,0.0,10,9,1,0,0.8388214178463428,0.06335682210225646,0.0978217600514006,0.0,1,1,0,0,train
methapyrilene,CN(C)CCN(Cc1cccs1)c1ccccn1,-2.6383,train,TOX818,0,train,0,0,0,0,0,0,0,0,0,96,C14H19N3S,261.129968608,168.15399999999997,19.15199999999999,42.021,0.0,14,19,3,0,0.6432970917465587,0.07326870547908518,0.16075732419259814,0.0,4,0,0,0,train
"3,6-diaminoacridine",Nc1ccc2cc3ccc(N)cc3nc2c1,0.3783,train,TOX1191,0,train,0,0,0,0,0,0,2,2,0,78,C13H11N3,209.095297352,156.14299999999997,11.087999999999997,42.021,0.0,13,11,3,0,0.7461959742320264,0.05298874084835509,0.20081528491961848,0.0,3,2,0,0,train
"benzoic acid, anhydride",O=C(OC(=O)c1ccccc1)c1ccccc1,-4.3546,train,TOX9122,0,train,0,2,1,0,0,0,0,0,0,84,C14H10O3,226.06299417999998,168.15399999999997,10.079999999999998,0.0,47.997,14,10,0,3,0.7432845189209258,0.04455622792632309,0.0,0.21215925315275094,3,0,0,0,train
"2,4-d, isopropyl ester",CC(C)OC(=O)COc1ccc(Cl)cc1Cl,-3.848,train,TOX445,0,train,0,1,2,0,0,2,0,0,0,88,C11H12Cl2O3,262.016349604,132.12099999999998,12.095999999999997,0.0,47.997,11,12,0,3,0.5021321070234113,0.04597141988446335,0.0,0.1824148677409547,3,0,0,0,train
parethoxycaine,CCOc1ccc(C(=O)OCCN(CC)CC)cc1,-2.7145,train,TOX26060,0,train,0,1,2,0,0,0,0,0,0,106,C15H23NO3,265.167793596,180.16499999999996,23.183999999999987,14.007,47.997,15,23,1,3,0.6789634939118836,0.08737040847474871,0.05278628845349404,0.1808798091598739,4,0,0,0,train
"2,4-d, butyl ester",CCCCOC(=O)COc1ccc(Cl)cc1Cl,-3.78,train,TOX443,0,train,0,1,2,0,0,2,0,0,0,94,C12H14Cl2O3,276.03199966799997,144.13199999999998,14.111999999999995,0.0,47.997,12,14,0,3,0.5200561434906384,0.050918826471150674,0.0,0.17318246273638177,3,0,0,0,train
mcpb,Cc1cc(Cl)ccc1OCCCC(=O)O,-3.678,train,TOX4193,0,test,1,1,1,1,0,1,0,0,0,82,C11H13ClO3,228.055321956,132.12099999999998,13.103999999999996,0.0,47.997,11,13,0,3,0.5777675740680005,0.05730403410954411,0.0,0.20989176779271895,3,1,0,0,train
"3,4-xylidine",Cc1ccc(N)cc1C,-1.5036,train,TOX6308,0,test,0,0,0,0,0,0,1,1,0,48,C8H11N,121.08914935199999,96.08799999999998,11.087999999999997,14.007,0.0,8,11,1,0,0.7929164981886896,0.09149798239026924,0.1155855194210409,0.0,1,1,0,0,train
"2,3-dibromo-1-propanol",OCC(Br)CBr,-0.6222,train,TOX1817,0,train,0,0,0,1,0,2,0,0,0,38,C3H6Br2O,215.878539012,36.033,6.048,0.0,15.999,3,6,0,1,0.16537395359083568,0.027757379938316937,0.0,0.07342763254516083,1,1,0,1,train
"3-chloro-1,2-propanediol",OCC(O)CCl,0.9565,train,TOX664,0,train,0,0,0,2,0,1,0,0,0,38,C3H7ClO2,110.013457144,36.033,7.056,0.0,31.998,3,7,0,2,0.3259724986430251,0.06383209697846932,0.0,0.2894698751583137,2,2,0,1,train
"phenol, 2,2'-thiobis 4,6-dichloro-",Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,-4.9495,train,TOX1342,0,train,0,0,0,2,0,4,0,0,0,100,C12H6Cl4O2S,353.88426115199997,144.13199999999998,6.048,0.0,31.998,12,6,0,2,0.4048003549993399,0.01698604436930042,0.0,0.0898676335530547,3,2,1,0,train
ethyl lactate,CCOC(=O)C(C)O,0.9276,train,TOX9127,0,train,0,1,1,1,0,0,0,0,0,48,C5H10O3,118.06299418,60.05499999999999,10.079999999999998,0.0,47.997,5,10,0,3,0.5083719906545221,0.08532827684285375,0.0,0.40629973250262424,3,1,0,1,train
isobutyl isobutyrate,CC(C)COC(=O)C(C)C,-2.1590000000000003,train,TOX6612,0,train,0,1,1,0,0,0,0,0,0,60,C8H16O2,144.115029752,96.08799999999998,16.127999999999993,0.0,31.998,8,16,0,2,0.6662876003716699,0.11183380254344236,0.0,0.2218785970848878,2,0,0,0,train
2-hydroxymethylfuran,OCc1ccco1,1.0083,train,TOX5347,0,train,0,0,0,1,0,0,0,0,0,38,C5H6O2,98.036779432,60.05499999999999,6.048,0.0,31.998,5,6,0,2,0.6121752071844324,0.061650747698800225,0.0,0.32617404511676745,2,1,0,0,train
"1,2-benzenediol, 4-(1,1-dimethylethyl)-",CC(C)(C)c1ccc(O)c(O)c1,-1.9197,train,TOX4687,0,train,0,0,0,2,0,0,0,0,0,66,C10H14O2,166.099379688,120.10999999999997,14.111999999999995,0.0,31.998,10,14,0,2,0.7225965587775237,0.08489953074238958,0.0,0.19250391048008667,2,2,0,0,train
alpha-methylbenzyl alcohol,CC(O)c1ccccc1,-1.7969,train,TOX859,0,test,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.7865299139702212,0.08251000679397875,0.0,0.13096007923580022,1,1,0,1,train
(dichloromethyl)benzene,ClC(Cl)c1ccccc1,-2.809,train,TOX5014,0,train,0,0,0,0,0,2,0,0,0,48,C7H6Cl2,159.984655552,84.07699999999998,6.048,0.0,0.0,7,6,0,0,0.5221168594866825,0.03755798572945582,0.0,0.0,0,0,0,0,train
"2,6-dichloro-4-nitroaniline",Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,-4.4709,train,TOX426,0,train,0,0,0,0,0,2,1,1,0,64,C6H4Cl2N2O2,205.964982728,72.06599999999999,4.032,28.014,31.998,6,4,2,2,0.34811801986319896,0.019476755419870928,0.13532287359431155,0.15456776287823165,3,1,0,0,train
carvone,C=C(C)C1CC=C(C)C(=O)C1,-2.0628,train,TOX27426,0,train,0,1,0,0,0,0,0,0,1,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.7995553218258432,0.0939415927200591,0.0,0.10650308545409765,1,0,0,1,train
p-(sec-butyl)phenol,CCC(C)c1ccc(O)cc1,-2.1945,train,TOX2332,0,valid,0,0,0,1,0,0,0,0,0,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.7995553218258432,0.0939415927200591,0.0,0.10650308545409765,1,1,0,1,train
gamma-terpinene,CC1=CCC(C(C)C)=CC1,-4.1958,train,TOX21210,0,train,0,0,0,0,0,0,0,0,0,56,C10H16,136.125200512,120.10999999999997,16.127999999999993,0.0,0.0,10,16,0,0,0.881618931575625,0.11838106842437496,0.0,0.0,0,0,0,0,train
terephthalic acid,O=C(O)c1ccc(C(=O)O)cc1,-4.0444,train,TOX6080,0,train,2,2,0,2,0,0,0,0,0,62,C8H6O4,166.026608672,96.08799999999998,6.048,0.0,63.996,8,6,0,4,0.5783834541208195,0.036404786555269304,0.0,0.3852117593239111,4,2,0,0,train
2-(diethylamino)-ethanol,CCN(CC)CCO,0.9311,train,TOX1837,0,test,0,0,0,1,0,0,0,0,0,50,C6H15NO,117.1153641,72.06599999999999,15.119999999999994,14.007,15.999,6,15,1,1,0.6149395863198852,0.12901904566864628,0.11952181036248208,0.1365195576489863,2,1,0,0,train
4-hydroxydiphenylmethane,Oc1ccc(Cc2ccccc2)cc1,-3.4009,train,TOX27938,0,test,0,0,0,1,0,0,0,0,0,70,C13H12O,184.088815004,156.14299999999997,12.095999999999997,0.0,15.999,13,12,0,1,0.8475070289516817,0.06565420814381395,0.0,0.08683876290450394,1,1,0,0,train
"diphenylurea, sym",O=C(Nc1ccccc1)Nc1ccccc1,-3.1508,train,TOX5183,0,train,0,1,0,0,0,0,0,0,0,80,C13H12N2O,212.094963004,156.14299999999997,12.095999999999997,28.014,15.999,13,12,2,1,0.7356491340482068,0.05698886229576163,0.1319846220530313,0.07537738160300021,1,2,0,0,train
entprol,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.534,train,TOX6689,0,train,0,0,0,4,0,0,0,0,0,122,C14H32N2O4,292.236207504,168.15399999999997,32.25599999999998,28.014,63.996,14,32,2,4,0.5750427467341493,0.11030709253813001,0.09580056083715204,0.21884959989056835,6,4,0,4,train
tri n-butylamine,CCCCN(CCCC)CCCC,-3.1157,train,TOX6183,0,train,0,0,0,0,0,0,0,0,0,80,C12H27N,185.21434986399998,144.13199999999998,27.215999999999983,14.007,0.0,12,27,1,0,0.7775997410374688,0.14683175528040782,0.07556850368212352,0.0,1,0,0,0,train
(2-bromoethyl)benzene,BrCCc1ccccc1,-3.6757,train,TOX13876,0,train,0,0,0,0,0,1,0,0,0,48,C8H9Br,183.988762388,96.08799999999998,9.072,0.0,0.0,8,9,0,0,0.5192149742791681,0.04902087926338995,0.0,0.0,0,0,0,0,train
n-methylbenzylamine,CNCc1ccccc1,0.9166,train,TOX26007,0,train,0,0,0,0,0,0,1,0,0,48,C8H11N,121.08914935199999,96.08799999999998,11.087999999999997,14.007,0.0,8,11,1,0,0.79291649818869,0.09149798239026928,0.11558551942104095,0.0,1,1,0,0,train
4-methylacetanilide,CC(=O)Nc1ccc(C)cc1,-2.0946,train,TOX4414,0,train,0,1,0,0,0,0,0,0,0,58,C9H11NO,149.084063972,108.09899999999998,11.087999999999997,14.007,15.999,9,11,1,1,0.7245581227001266,0.0743198407431984,0.09388510184794194,0.107236934708733,1,1,0,0,train
p-toluenesulfonic acid,Cc1ccc(S(=O)(=O)O)cc1,0.5564,train,TOX6701,0,train,0,0,0,0,0,0,0,0,0,60,C7H8O3S,172.019415116,84.07699999999998,8.064,0.0,47.997,7,8,0,3,0.48823785604366876,0.04682790859731134,0.0,0.2787201300775239,3,1,0,0,train
chlorphenesin,OCC(O)COc1ccc(Cl)cc1,-1.3067,train,TOX28954,0,train,0,0,1,2,0,1,0,0,0,72,C9H11ClO3,202.039671892,108.09899999999998,11.087999999999997,0.0,47.997,9,11,0,3,0.5334613125934551,0.05471853610150168,0.0,0.23686197486145172,3,2,0,1,train
ethyl chloroacetate,CCOC(=O)CCl,-0.8005,train,TOX6715,0,valid,0,1,1,0,0,1,0,0,0,42,C4H7ClO2,122.013457144,48.044,7.056,0.0,31.998,4,7,0,2,0.3920327047514912,0.057576029571362125,0.0,0.26109946063271616,2,0,0,0,train
methyl acetoacetate,COC(=O)CC(C)=O,0.6341,train,TOX6716,0,test,0,2,1,0,0,0,0,0,1,46,C5H8O3,116.047344116,60.05499999999999,8.064,0.0,47.997,5,8,0,3,0.5171983189224568,0.06944779358572462,0.0,0.4133538874918185,3,0,0,0,train
ethyl heptanoate,CCCCCCC(=O)OCC,-2.7369,train,TOX20112,0,test,0,1,1,0,0,0,0,0,0,66,C9H18O2,158.130679816,108.09899999999998,18.14399999999999,0.0,31.998,9,18,0,2,0.683128898325971,0.11466054941513257,0.0,0.20221055225889625,2,0,0,0,train
3-octanone,CCCCCC(=O)CC,-1.693,train,TOX21954,0,train,0,1,0,0,0,0,0,0,1,54,C8H16O,128.120115132,96.08799999999998,16.127999999999993,0.0,15.999,8,16,0,1,0.7494286939905627,0.12578871426900126,0.0,0.12478259174043602,1,0,0,0,train
"decanedioic acid, dimethyl ester",COC(=O)CCCCCCCCC(=O)OC,-3.2831,train,TOX6740,0,test,0,2,2,0,0,0,0,0,0,94,C12H22O4,230.151809184,144.13199999999998,22.175999999999988,0.0,63.996,12,22,0,4,0.6258336807002919,0.09629012088370151,0.0,0.27787619841600675,4,0,0,0,train
1-bromo-2-chloroethane,ClCCBr,-1.3177,train,TOX4775,0,train,0,0,0,0,0,2,0,0,0,26,C2H4BrCl,141.918489908,24.022,4.032,0.0,0.0,2,4,0,0,0.16750458472502108,0.02811499815216406,0.0,0.0,0,0,0,0,train
3-chloropropylene,C=CCCl,-1.3562,train,TOX45,0,train,0,0,0,0,0,1,0,0,0,24,C3H5Cl,76.00797784,36.033,5.04,0.0,0.0,3,5,0,0,0.4708595771371822,0.0658599691608081,0.0,0.0,0,0,0,0,train
"1,2-diaminoethane",NCCN,1.2211,train,TOX24570,0,test,0,0,0,0,0,0,2,2,0,26,C2H8N2,60.06874825599999,24.022,8.064,28.014,0.0,2,8,2,0,0.3997004991680533,0.13417637271214644,0.46612312811980045,0.0,2,2,0,0,train
allyl alcohol,C=CCO,1.236,train,TOX44,0,train,0,0,0,1,0,0,0,0,0,24,C3H6O,58.041864812,36.033,6.048,0.0,15.999,3,6,0,1,0.6204028925619836,0.10413223140495868,0.0,0.27546487603305786,1,1,0,0,train
glyoxal,O=CC=O,1.2363,train,TOX5364,0,train,0,2,0,0,0,0,0,0,0,22,C2H2O2,58.005479304000005,24.022,2.016,0.0,31.998,2,2,0,2,0.4139155007236887,0.03473705975601351,0.0,0.5513474395202977,2,0,0,0,train
"2-methyl-2,4-pentanediol",CC(O)CC(C)(C)O,0.9275,train,TOX1885,0,train,0,0,0,2,0,0,0,0,0,50,C6H14O2,118.099379688,72.06599999999999,14.111999999999995,0.0,31.998,6,14,0,2,0.6098192526401299,0.11941510966693741,0.0,0.2707656376929326,2,2,0,1,train
tetraethyl pyrophosphate,CCOP(=O)(OCC)OP(=O)(OCC)OCC,0.5373,train,TOX14957,0,test,0,0,0,0,0,0,0,0,0,104,C8H20O7P2,290.06842624,96.08799999999998,20.15999999999999,0.0,111.993,8,20,0,7,0.3311221307492702,0.06947196482292571,0.0,0.3859312379173573,7,0,0,0,train
octamethyltrisiloxane,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,-6.8424,train,TOX20710,0,train,0,0,0,0,0,0,0,0,0,80,C8H24O2Si3,236.10840959799998,96.08799999999998,24.191999999999986,0.0,31.998,8,24,0,2,0.4062299184902086,0.10227618628876783,0.0,0.13527750532688473,2,0,0,0,train
4-methoxy-4-methyl-2-pentanone,COC(C)(C)CC(C)=O,0.3326,train,TOX5557,0,train,0,1,1,0,0,0,0,0,1,54,C7H14O2,130.099379688,84.07699999999998,14.111999999999995,0.0,31.998,7,14,0,2,0.645817170685245,0.10839791991519888,0.0,0.24578490939955605,2,0,0,0,train
"1,3-butanediol",CC(O)CCO,1.0452,train,TOX6773,0,test,0,0,0,2,0,0,0,0,0,38,C4H10O2,90.06807956,48.044,10.079999999999998,0.0,31.998,4,10,0,2,0.5330995761301347,0.11184838330263419,0.0,0.3550520405672311,2,2,0,1,train
2-dimethylaminoethanol,CN(C)CCO,1.0499,train,TOX505,0,valid,0,0,0,1,0,0,0,0,0,38,C4H11NO,89.084063972,48.044,11.087999999999997,14.007,15.999,4,11,1,1,0.5389844959500999,0.124391393120779,0.15713836971886289,0.1794857412102583,2,1,0,0,train
acetic anhydride,CC(=O)OC(C)=O,0.0702,train,TOX4395,0,train,0,2,1,0,0,0,0,0,0,40,C4H6O3,102.031694052,48.044,6.048,0.0,47.997,4,6,0,3,0.4706089784403804,0.059242425726571915,0.0,0.47014859583304763,3,0,0,0,train
m-chlorotoluene,Cc1cccc(Cl)c1,-3.5228,train,TOX7852,0,test,0,0,0,0,0,1,0,0,0,42,C7H7Cl,126.023627904,84.07699999999998,7.056,0.0,0.0,7,7,0,0,0.664188772850078,0.05574076122162008,0.0,0.0,0,0,0,0,train
ethyl isovalerate,CCOC(=O)CC(C)C,-1.8135,train,TOX27057,0,test,0,1,1,0,0,0,0,0,0,54,C7H14O2,130.099379688,84.07699999999998,14.111999999999995,0.0,31.998,7,14,0,2,0.645817170685245,0.10839791991519888,0.0,0.24578490939955605,2,0,0,0,train
thiophenol,Sc1ccccc1,-2.1204,train,TOX6811,0,train,0,0,0,0,1,0,0,0,0,36,C6H6S,110.019021192,72.06599999999999,6.048,0.0,0.0,6,6,0,0,0.654069213385248,0.05489149671903506,0.0,0.0,1,1,0,0,train
3-methylpyridine,Cc1cccnc1,1.0309,train,TOX1897,0,train,0,0,0,0,0,0,0,0,0,36,C6H7N,93.057849224,72.06599999999999,7.056,14.007,0.0,6,7,1,0,0.7738298489192409,0.0757658731437039,0.15040427793705505,0.0,1,0,0,0,train
dibutyl sebacate,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,-3.8955,train,TOX21847,0,train,0,2,2,0,0,0,0,0,0,130,C18H34O4,314.245709568,216.19799999999995,34.271999999999984,0.0,63.996,18,34,0,4,0.6875083474843064,0.10898475510866032,0.0,0.20350689740703284,4,0,0,0,train
isobutyl vinyl ether,C=COCC(C)C,-1.5236,train,TOX9608,0,train,0,0,1,0,0,0,0,0,0,42,C6H12O,100.088815004,72.06599999999999,12.095999999999997,0.0,15.999,6,12,0,1,0.7195016024201036,0.12076556743642733,0.0,0.15973283014346903,1,0,0,0,train
"1,3-dibromopropane",BrCCCBr,-2.0747,train,TOX1902,0,train,0,0,0,0,0,2,0,0,0,32,C3H6Br2,199.883624392,36.033,6.048,0.0,0.0,3,6,0,0,0.17847926335758757,0.029957055609765762,0.0,0.0,0,0,0,0,train
butanethiol,CCCCS,-2.1792,train,TOX6824,0,train,0,0,0,0,1,0,0,0,0,32,C4H10S,90.05032132,48.044,10.079999999999998,0.0,0.0,4,10,0,0,0.532691731990997,0.11176281447151046,0.0,0.0,1,1,0,0,train
"ethanol, 2-hydrazino-",NNCCO,1.1186,train,TOX728,0,train,0,0,0,1,0,0,2,1,0,32,C2H8N2O,76.063662876,24.022,8.064,28.014,15.999,2,8,2,1,0.31566774859065166,0.105967226901799,0.36812573095572876,0.2102392935518207,3,3,0,0,train
2-methoxyethanol,COCCO,1.1186,train,TOX4182,0,train,0,0,1,1,0,0,0,0,0,32,C3H8O2,76.052429496,36.033,8.064,0.0,31.998,3,8,0,2,0.4735265129114922,0.10597279716144294,0.0,0.42050068992706485,2,1,0,0,train
"1,4-dichloro-2-butene(trans)",ClC/C=C/CCl,-2.1675,train,TOX434,0,test,0,0,0,0,0,2,0,0,0,36,C4H6Cl2,123.98465555199999,48.044,6.048,0.0,0.0,4,6,0,0,0.38435814973039567,0.0483847741563865,0.0,0.0,0,0,0,0,train
piperazine,C1CNCCN1,1.0648,train,TOX1164,0,train,0,0,0,0,0,0,2,0,0,36,C4H10N2,86.08439831999999,48.044,10.079999999999998,28.014,0.0,4,10,2,0,0.5577561587220506,0.11702152360166242,0.32522231767628684,0.0,2,2,0,0,train
morpholine,C1COCCN1,1.0599,train,TOX5688,0,train,0,0,1,0,0,0,1,0,0,36,C4H9NO,87.068413908,48.044,9.072,14.007,15.999,4,9,1,1,0.5514565781318151,0.10412984091274304,0.160774546038888,0.1836390349165538,2,1,0,0,train
"acetic acid, 2,2'-oxybis-",O=C(O)COCC(=O)O,0.4927,train,TOX21575,0,train,2,2,1,2,0,0,0,0,0,52,C4H6O5,134.021523292,48.044,6.048,0.0,79.995,4,6,0,5,0.3583046827805827,0.045105043740258186,0.0,0.596590273479159,5,2,0,0,train
heptanoic acid,CCCCCCC(=O)O,-1.6646,train,TOX1600,0,test,1,1,0,1,0,0,0,0,0,54,C7H14O2,130.099379688,84.07699999999998,14.111999999999995,0.0,31.998,7,14,0,2,0.6458171706852449,0.10839791991519886,0.0,0.24578490939955602,2,1,0,0,train
decanedioic acid,O=C(O)CCCCCCCCC(=O)O,-2.3059,train,TOX6867,0,train,2,2,0,2,0,0,0,0,0,82,C10H18O4,202.120509056,120.10999999999997,18.14399999999999,0.0,63.996,10,18,0,4,0.5938689740420271,0.08971075401730529,0.0,0.3164202719406675,4,2,0,0,train
diethylenetriamine,NCCNCCN,0.9864,train,TOX5050,0,test,0,0,0,0,0,0,3,2,0,44,C4H13N3,103.11094741599999,48.044,13.103999999999996,42.021,0.0,4,13,3,0,0.46568252091228945,0.12701489788599282,0.40730258120171753,0.0,3,3,0,0,train
diethylene glycol monomethyl ether,COCCOCCO,0.9203,train,TOX5049,0,train,0,0,2,1,0,0,0,0,0,50,C5H12O3,120.078644244,60.05499999999999,12.095999999999997,0.0,47.997,5,12,0,3,0.4998418617038985,0.10067583313912838,0.0,0.3994823051569731,3,1,0,0,train
diethylene glycol monoethyl ether,CCOCCOCCO,0.8723,train,TOX1941,0,train,0,0,2,1,0,0,0,0,0,56,C6H14O3,134.094294308,72.06599999999999,14.111999999999995,0.0,47.997,6,14,0,3,0.5371045276690888,0.10517607602012292,0.0,0.35771939631078814,3,1,0,0,train
bis(2-chloroethoxy)methane,ClCCOCOCCCl,-1.3461,train,TOX3917,0,train,0,0,2,0,0,2,0,0,0,56,C5H10Cl2O2,172.00578492,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.3470604892538676,0.0582527638278076,0.0,0.18491785088910595,2,0,0,0,train
methoxy triethylene glycol,COCCOCCOCCO,0.7846,train,TOX6912,0,train,0,0,3,1,0,0,0,0,0,68,C7H16O4,164.104858992,84.07699999999998,16.127999999999993,0.0,63.996,7,16,0,4,0.5120370765098872,0.09822108269742567,0.0,0.38974184079268703,4,1,0,0,train
bis (2-ethoxy ethyl)  ether,CCOCCOCCOCC,0.7899,train,TOX5047,0,train,0,0,3,0,0,0,0,0,0,68,C8H18O3,162.125594436,96.08799999999998,18.14399999999999,0.0,47.997,8,18,0,3,0.5922985409513711,0.11184190249585459,0.0,0.2958595565527742,3,0,0,0,train
ethoxytriethylene glycol,CCOCCOCCOCCO,0.7490000000000001,train,TOX4368,0,train,0,0,3,1,0,0,0,0,0,74,C8H18O4,178.120509056,96.08799999999998,18.14399999999999,0.0,63.996,8,18,0,4,0.5391296541508629,0.10180218596404601,0.0,0.35906815988509105,4,1,0,0,train
propoxur,CNC(=O)Oc1ccccc1OC(C)C,-2.0512,train,TOX1948,0,train,0,1,2,0,0,0,0,0,0,82,C11H15NO3,209.10519334,132.12099999999998,15.119999999999994,14.007,47.997,11,15,1,3,0.6314177160744582,0.07225979115391047,0.0669406676384143,0.22938182513321706,3,1,0,0,train
chlorendic acid,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,-2.0457,train,TOX268,0,train,2,2,0,2,0,6,0,0,0,106,C9H4Cl6O4,385.824074688,108.09899999999998,4.032,0.0,63.996,9,4,0,4,0.27800023145469266,0.010369170234926513,0.0,0.16457971685375922,4,2,0,4,train
tri-2-chloroethyl phosphate,O=P(OCCCl)(OCCCl)OCCCl,-1.6105,train,TOX1411,0,train,0,0,0,0,0,3,0,0,0,86,C6H12Cl3O4P,283.95387853399995,72.06599999999999,12.095999999999997,0.0,63.996,6,12,0,4,0.2524282726951112,0.04236911146060646,0.0,0.22416118196370466,4,0,0,0,train
"1-(hydroxymethyl)-5,5-dimethylhydantoin",CC1(C)C(=O)NC(=O)N1CO,0.8009,train,TOX15152,0,train,0,2,0,1,0,0,0,0,0,62,C6H10N2O3,158.06914218,72.06599999999999,10.079999999999998,28.014,47.997,6,10,2,3,0.4556611468351069,0.06373413759745063,0.17712779073958157,0.303476924827861,3,2,0,0,train
tetradifon,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,-6.6594,train,TOX1316,0,train,0,0,0,0,0,4,0,0,0,100,C12H6Cl4O2S,353.884261152,144.13199999999998,6.048,0.0,31.998,12,6,0,2,0.4048003549993399,0.01698604436930042,0.0,0.0898676335530547,2,0,1,0,train
bis(methoxyethyl)phthalate,COCCOC(=O)c1ccccc1C(=O)OCCOC,-1.5213,train,TOX5094,0,train,0,2,4,0,0,0,0,0,0,110,C14H18O6,282.110338296,168.15399999999997,18.14399999999999,0.0,95.994,14,18,0,6,0.5956739829679906,0.06427387244413584,0.0,0.3400521445878736,6,0,0,0,train
dioctyl phthalate,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,-7.2493,train,TOX1956,0,train,0,2,2,0,0,0,0,0,0,158,C24H38O4,390.277009696,288.264,38.303999999999995,0.0,63.996,24,38,0,4,0.7380710971825354,0.09807355516637467,0.0,0.16385534765108906,4,0,1,0,train
bianisidine,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,-2.213,train,TOX511,1,valid,0,0,0,0,0,0,2,2,0,82,C14H16N2,212.131348512,168.15399999999997,16.127999999999993,28.014,0.0,14,16,2,0,0.7920733315747822,0.07596940121340012,0.13195726721181747,0.0,2,2,0,0,train
ethyl nonanoate,CCCCCCCCC(=O)OCC,-3.8007,train,TOX27651,0,valid,0,1,1,0,0,0,0,0,0,78,C11H22O2,186.161979944,132.12099999999998,22.175999999999988,0.0,31.998,11,22,0,2,0.7092031455487264,0.11903701119192672,0.0,0.17175984325934676,2,0,0,0,train
"3-methylene-7-methyl-1,6-octadiene  (myrcene)",C=CC(=C)CCC=C(C)C,-4.3861,train,TOX5692,0,train,0,0,0,0,0,0,0,0,0,56,C10H16,136.125200512,120.10999999999997,16.127999999999993,0.0,0.0,10,16,0,0,0.8816189315756248,0.11838106842437494,0.0,0.0,0,0,0,0,train
4-hydroxy-4-methyl-2-pentanone,CC(=O)CC(C)(C)O,0.9349,train,TOX4917,0,train,0,1,0,1,0,0,0,0,1,48,C6H12O2,116.083729624,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.6204028925619834,0.10413223140495867,0.0,0.2754648760330579,2,1,0,0,train
diethylene glycol monobutyl ether acetate,CCCCOCCOCCOC(C)=O,-0.8188,train,TOX7021,0,train,0,1,3,0,0,0,0,0,0,84,C10H20O4,204.13615912,120.10999999999997,20.15999999999999,0.0,63.996,10,20,0,4,0.5880077937591179,0.09869483908237295,0.0,0.3132973671585091,4,0,0,0,train
n-decane,CCCCCCCCCC,-6.4372,train,TOX4913,0,train,0,0,0,0,0,0,0,0,0,62,C10H22,142.172150704,120.10999999999997,22.175999999999988,0.0,0.0,10,22,0,0,0.8441448912753186,0.1558551087246812,0.0,0.0,0,0,0,0,train
dipentaerythritol,OCC(CO)(CO)COCC(CO)(CO)CO,-1.9582,train,TOX7039,0,train,0,0,1,6,0,0,0,0,0,104,C10H22O7,254.136553044,120.10999999999997,22.175999999999988,0.0,111.993,10,22,0,7,0.4723551689286178,0.08721129153410227,0.0,0.44043353953728,7,6,0,0,train
"tris(2,3-dibromopropyl) phosphate",O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,-4.9405,train,TOX1413,0,train,0,0,0,0,0,6,0,0,0,122,C9H15Br6O4P,691.58081819,108.09899999999998,15.119999999999994,0.0,63.996,9,15,0,4,0.1549555412528149,0.021673908026369912,0.0,0.09173567579732603,4,0,2,3,train
hydroxyurea,NC(=O)NO,1.1189,train,TOX5438,0,train,0,1,0,0,0,0,0,1,0,30,CH4N2O2,76.027277368,12.011,4.032,28.014,31.998,1,4,2,2,0.15792518572085992,0.053014265991716526,0.3683387022549471,0.42072184603247653,2,3,0,0,train
pyruvic acid,CC(=O)C(=O)O,1.0552,train,TOX1650,0,train,1,2,0,1,0,0,0,0,1,34,C3H4O3,88.016043988,36.033,4.032,0.0,47.997,3,4,0,3,0.40917762485521575,0.04578592355385979,0.0,0.5450364515909247,3,1,0,0,train
trimethadione,CN1C(=O)OC(C)(C)C1=O,-0.4568,train,TOX1396,0,train,0,2,1,0,0,0,0,0,0,56,C6H9NO3,143.058243148,72.06599999999999,9.072,14.007,47.997,6,9,1,3,0.5034581045395481,0.06337762501571866,0.09785387936454709,0.3353103910801861,3,0,0,0,train
noscapine,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,-3.1393,train,TOX3385,0,train,0,1,6,0,0,0,0,0,0,158,C22H23NO7,413.147452076,264.24199999999996,23.183999999999987,14.007,111.993,22,23,1,7,0.6391518675651744,0.05607775031081735,0.033880307479452164,0.2708900746445553,8,0,0,2,train
"8-quinolinol,5-chloro-",Oc1ccc(Cl)c2cccnc12,-3.9756,train,TOX25973,0,train,0,0,0,1,0,1,0,0,0,60,C9H6ClNO,179.013791492,108.09899999999998,6.048,14.007,15.999,9,6,1,1,0.6018674209102144,0.033673708005300486,0.077987372359498,0.0890783158691803,2,1,0,0,train
npa (naptalam),O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12,-3.1633,train,TOX12437,0,train,1,2,0,1,0,0,0,0,0,108,C18H13NO3,291.08954327600003,216.19799999999995,13.103999999999996,14.007,47.997,18,13,1,3,0.7421680294947578,0.0449836254660048,0.048083458631130144,0.1647648864081069,3,2,0,0,train
folpet,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,-5.569,train,TOX1385,0,valid,0,2,0,0,0,3,0,0,0,84,C9H4Cl3NO2S,294.902832408,108.09899999999998,4.032,14.007,31.998,9,4,1,2,0.3645072531207639,0.013595807959212575,0.04723127035830619,0.10789649381916766,3,0,0,0,train
3-indolebutyric acid,O=C(O)CCCc1c[nH]c2ccccc12,-2.9101,train,TOX12623,0,train,1,1,0,1,0,0,0,0,0,78,C12H13NO2,203.094628656,144.13199999999998,13.103999999999996,14.007,31.998,12,13,1,2,0.7091679336354376,0.06447517971275478,0.06891818087885809,0.15743870577294936,2,2,0,0,train
"phenol, 2,4-dichloro-3,5-dimethyl-",Cc1cc(O)c(Cl)c(C)c1Cl,-2.9801,train,TOX21359,0,train,0,0,0,1,0,2,0,0,0,60,C8H8Cl2O,189.995220236,96.08799999999998,8.064,0.0,15.999,8,8,0,1,0.5029284454377488,0.042207299392327945,0.0,0.08373940761134113,1,1,0,0,train
butyl lactate,CCCCOC(=O)C(C)O,-0.5629,train,TOX22196,0,test,0,1,1,1,0,0,0,0,0,60,C7H14O3,146.094294308,84.07699999999998,14.111999999999995,0.0,47.997,7,14,0,3,0.5751371540366382,0.09653455187227229,0.0,0.3283282940910895,3,1,0,1,train
"benzenesulfonamide, 4-(aminomethyl)-",NCc1ccc(S(N)(=O)=O)cc1,0.321,train,TOX25296,0,train,0,0,0,0,0,0,2,2,0,66,C7H10N2O2S,186.04629856,84.07699999999998,10.079999999999998,28.014,31.998,7,10,2,2,0.4514540690306922,0.05412487381601838,0.15042204514701776,0.17181425717906315,3,2,0,0,train
nitrilotriacetic acid,O=C(O)CN(CC(=O)O)CC(=O)O,-0.5101,train,TOX939,0,train,3,3,0,3,0,0,0,0,0,74,C6H9NO6,191.042987008,72.06599999999999,9.072,14.007,95.994,6,9,1,6,0.37703451414938866,0.04746284117840943,0.07328174783796086,0.5022208968342411,7,3,0,0,train
"butanedioic acid, dibutyl ester",CCCCOC(=O)CCC(=O)OCCCC,-3.0006,train,TOX1998,0,train,0,2,2,0,0,0,0,0,0,94,C12H22O4,230.151809184,144.13199999999998,22.175999999999988,0.0,63.996,12,22,0,4,0.6258336807002919,0.09629012088370152,0.0,0.2778761984160068,4,0,0,0,train
diethyl maleate,CCOC(=O)/C=C\C(=O)OCC,-1.0899,train,TOX464,0,train,0,2,2,0,0,0,0,0,0,68,C8H12O4,172.073558864,96.08799999999998,12.095999999999997,0.0,63.996,8,12,0,4,0.5580671390405391,0.0702520617957951,0.0,0.37168079916366603,4,0,0,0,train
malonic acid,O=C(O)CC(=O)O,0.8652,train,TOX1659,0,test,2,2,0,2,0,0,0,0,0,40,C3H4O4,104.01095860800001,36.033,4.032,0.0,63.996,3,4,0,4,0.34626805431429647,0.03874650445411826,0.0,0.6149854412315854,4,2,0,0,train
2-thiouracil,O=c1cc[nH]c(=S)[nH]1,-2.2573,train,TOX1347,0,train,0,0,0,0,0,0,0,0,0,42,C4H4N2OS,128.004433748,48.044,4.032,28.014,15.999,4,4,2,1,0.3748868566434657,0.03146165610662006,0.21859296482412058,0.12484003870283092,2,2,0,0,train
"acetamide, n-(2-hydroxyethyl)-",CC(=O)NCCO,0.9867,train,TOX24804,0,train,0,1,0,1,0,0,0,0,0,42,C4H9NO2,103.063328528,48.044,9.072,14.007,31.998,4,9,1,2,0.46589928336614267,0.08797432142822509,0.13583072313107902,0.3102956720745532,2,2,0,0,train
n-hexyl acetate,CCCCCCOC(C)=O,-2.451,train,TOX2006,0,valid,0,1,1,0,0,0,0,0,0,60,C8H16O2,144.115029752,96.08799999999998,16.127999999999993,0.0,31.998,8,16,0,2,0.6662876003716699,0.11183380254344236,0.0,0.2218785970848878,2,0,0,0,train
fluoroacetic acid,O=C(O)CF,1.1077,train,TOX21981,0,test,1,1,0,1,0,1,0,0,0,30,C2H3FO2,78.011707556,24.022,3.024,0.0,31.998,2,3,0,2,0.307808615873504,0.03874836626431921,0.0,0.41000999461828247,2,1,0,0,train
thiabendazole,c1ccc2[nH]c(-c3cscn3)nc2c1,-3.6048,train,TOX1337,1,test,0,0,0,0,0,0,0,0,0,68,C10H7N3S,201.036068224,120.10999999999997,7.056,42.021,0.0,10,7,3,0,0.5968080137537638,0.03506017271706401,0.2087958500203723,0.0,3,1,0,0,train
"3,4,5-trihydroxybenzoic acid",O=C(O)c1cc(O)c(O)c(O)c1,-1.1552,train,TOX650,0,train,1,1,0,4,0,0,0,0,0,64,C7H6O5,170.021523292,84.07699999999998,6.048,0.0,79.995,7,6,0,5,0.4942217258405831,0.03555137549964731,0.0,0.4702268986597697,5,4,0,0,train
"1,3-bis(2-chloroet)-1-nitrosourea",O=NN(CCCl)C(=O)NCCCl,-1.7285,train,TOX2743,0,test,0,1,0,0,0,2,0,0,0,70,C5H9Cl2N3O2,213.007181888,60.05499999999999,9.072,42.021,31.998,5,9,3,2,0.28056266701549154,0.04238222487993572,0.19631211107581337,0.14948704053220713,3,1,0,0,train
"4,5-methylenephenanthrene",c1cc2c3c(c1)ccc1cccc(c13)C2,-5.2379,train,TOX4887,0,train,0,0,0,0,0,0,0,0,0,70,C15H10,190.07825032,180.16499999999996,10.079999999999998,0.0,0.0,15,10,0,0,0.9470156902940945,0.05298430970590555,0.0,0.0,0,0,0,0,train
benzo(b)fluoranthene,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,-8.2259,train,TOX3907,0,valid,0,0,0,0,0,0,0,0,0,92,C20H12,252.093900384,240.21999999999994,12.095999999999997,0.0,0.0,20,12,0,0,0.9520601150937712,0.04793988490622869,0.0,0.0,0,0,1,0,train
benzo(k)fluoranthene,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,-8.4989,train,TOX3909,0,train,0,0,0,0,0,0,0,0,0,92,C20H12,252.093900384,240.21999999999994,12.095999999999997,0.0,0.0,20,12,0,0,0.9520601150937712,0.04793988490622869,0.0,0.0,0,0,1,0,train
hydrazine,NN,1.4942,train,TOX703,0,train,0,0,0,0,0,0,2,2,0,14,H4N2,32.037448128,0.0,4.032,28.014,0.0,0,4,2,0,0.0,0.12581913499344693,0.8741808650065531,0.0,2,2,0,0,train
mexacarbate,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,-3.3469,train,TOX893,0,train,0,1,1,0,0,0,0,0,0,88,C12H18N2O2,222.136827816,144.13199999999998,18.14399999999999,28.014,31.998,12,18,2,2,0.648402072986396,0.08162383934355427,0.12602569639386743,0.14394839127618225,3,1,0,0,train
nandrolone,C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,-1.9484,train,TOX3350,0,test,0,1,0,1,0,0,0,0,1,110,C18H26O2,274.193280072,216.19799999999995,26.207999999999984,0.0,31.998,18,26,0,2,0.787882100844011,0.09550881182490048,0.0,0.1166090873310885,2,1,0,6,train
iodamide,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,-2.3208,train,TOX3150,0,valid,1,3,0,1,0,3,0,0,0,114,C12H11I3N2O4,627.785300832,144.13199999999998,11.087999999999997,28.014,63.996,12,11,2,4,0.22953075284023033,0.017657681760417352,0.04461240050832718,0.10191387102630495,4,3,1,0,train
3-aminopyridine,Nc1cccnc1,1.0263,train,TOX27461,0,valid,0,0,0,0,0,0,1,1,0,36,C5H6N2,94.053098192,60.05499999999999,6.048,28.014,0.0,5,6,2,0,0.6380887618602377,0.0642604417905373,0.29765079634922487,0.0,2,1,0,0,train
propoxyphene,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,-5.0097,train,TOX28839,0,train,0,1,1,0,0,0,0,0,0,134,C22H29NO2,339.21982916800005,264.24199999999996,29.23199999999998,14.007,31.998,22,29,1,2,0.7783750983124136,0.08610841907746862,0.04126028414128707,0.09425619846883014,3,0,0,2,train
chenodeoxycholic acid,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,-3.6402,train,TOX260,0,train,1,1,0,3,0,0,0,0,0,160,C24H40O4,392.29265976,288.264,40.32,0.0,63.996,24,40,0,4,0.7342809108971416,0.10270518110958271,0.0,0.16301390799327517,4,3,0,10,train
equilin,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O,-5.2795,train,TOX27433,0,train,0,1,0,1,0,0,0,0,1,104,C18H20O2,268.14632988,216.19799999999995,20.15999999999999,0.0,31.998,18,20,0,2,0.8056387783392208,0.07512408889683848,0.0,0.11923713276394045,2,1,0,3,train
glycocholic acid,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,-5.1495,train,TOX27436,0,train,1,2,0,4,0,0,0,0,0,188,C26H43NO6,465.30903809599994,312.28600000000006,43.34400000000001,14.007,95.994,26,43,1,6,0.6706727000564822,0.09308658572990196,0.030081760020273542,0.2061589541933418,6,5,0,11,train
santonin,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,-3.0905,train,TOX25312,0,train,0,2,1,0,0,0,0,0,1,96,C15H18O3,246.125594436,180.16499999999996,18.14399999999999,0.0,47.997,15,18,0,3,0.73146817373511,0.07366446615185986,0.0,0.19486736011303016,3,0,0,4,train
binapacryl,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C,-5.5083,train,TOX20269,0,valid,0,1,1,0,0,0,0,0,0,124,C15H18N2O6,322.116486296,180.16499999999996,18.14399999999999,28.014,95.994,15,18,2,6,0.5589683448282279,0.056292407784882544,0.08691443516786268,0.29782481221902657,6,0,0,1,train
chrysarobin,Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,-3.0585,train,TOX28597,0,train,0,0,0,3,0,0,0,0,0,90,C15H12O3,240.078644244,180.16499999999996,12.095999999999997,0.0,47.997,15,12,0,3,0.7498813775191667,0.050345878180955456,0.0,0.19977274429987762,3,3,0,0,train
bis(ethylxanthogen),CCOC(=S)SSC(=S)OCC,-4.9432,train,TOX21672,0,valid,0,0,2,0,0,0,0,0,0,70,C6H10O2S4,241.95636356,72.06599999999999,10.079999999999998,0.0,31.998,6,10,0,2,0.29728726300678177,0.04158209989604474,0.0,0.13199841592000397,6,0,0,0,train
2-aminopyridine,Nc1ccccn1,0.9757,train,TOX4505,0,train,0,0,0,0,0,0,1,1,0,36,C5H6N2,94.053098192,60.05499999999999,6.048,28.014,0.0,5,6,2,0,0.6380887618602377,0.0642604417905373,0.29765079634922487,0.0,2,1,0,0,train
"1,4-dithiane",C1CSCCS1,-1.6029,train,TOX4077,0,train,0,0,0,0,0,0,0,0,0,36,C4H8S2,120.006742256,48.044,8.064,0.0,0.0,4,8,0,0,0.39956088554747926,0.06706475274862361,0.0,0.0,2,0,0,0,train
suberic acid,O=C(O)CCCCCCC(=O)O,-1.1673,train,TOX1644,0,train,2,2,0,2,0,0,0,0,0,70,C8H14O4,174.089208928,96.08799999999998,14.111999999999995,0.0,63.996,8,14,0,4,0.551608532916944,0.08101219316172584,0.0,0.36737927392133,4,2,0,0,train
tetranitromethane,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],-2.3381,train,TOX1334,0,train,0,0,0,0,0,0,0,0,0,72,CN4O8,195.97161296000002,12.011,0.0,56.028,127.99199999999999,1,0,4,8,0.06127092143589534,0.0,0.28581193790777987,0.6529171406563247,8,0,0,0,train
1-chloro-2-methylpropene,CC(C)=CCl,-1.9569,train,TOX520,0,train,0,0,0,0,0,1,0,0,0,30,C4H7Cl,90.023627904,48.044,7.056,0.0,0.0,4,7,0,0,0.5305622121851291,0.07792121740858944,0.0,0.0,0,0,0,0,train
acetoin,CC(=O)C(C)O,1.055,train,TOX4399,0,train,0,1,0,1,0,0,0,0,1,36,C4H8O2,88.052429496,48.044,8.064,0.0,31.998,4,8,0,2,0.5452977095771003,0.09152611626903957,0.0,0.36317617415386017,2,1,0,1,train
"8-quinolinol, 5,7-dibromo-",Oc1c(Br)cc(Br)c2cccnc12,-4.1938,train,TOX25849,0,train,0,0,0,1,0,2,0,0,0,66,C9H5Br2NO,300.87378798000003,108.09899999999998,5.04,14.007,15.999,9,5,1,1,0.35681772420144364,0.016636243905820372,0.046234894521592455,0.05281017187484527,2,1,0,0,train
propranolol,CC(C)NCC(O)COc1cccc2ccccc12,-3.6202,train,TOX1198,0,train,0,0,1,1,0,0,1,0,0,102,C16H21NO2,259.157228912,192.17599999999996,21.16799999999999,14.007,31.998,16,21,1,2,0.7409937960046112,0.08161974790726004,0.054008305410855634,0.12337815067727269,3,2,0,1,train
trimellitic acid,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,-1.0003,train,TOX1487,0,train,3,3,0,3,0,0,0,0,0,78,C9H6O6,210.01643791200001,108.09899999999998,6.048,0.0,95.994,9,6,0,6,0.5144117521092979,0.028780675831941414,0.0,0.45680757205876055,6,3,0,0,train
"1,2-propanediol, 3-(2-methoxyphenoxy)-, 1-carbam",COc1ccccc1OCC(O)COC(N)=O,-1.5251,train,TOX3286,0,train,0,1,3,1,0,0,0,1,0,94,C11H15NO5,241.09502258,132.12099999999998,15.119999999999994,14.007,79.995,11,15,1,5,0.5476677043478982,0.0626753936901796,0.05806178832131918,0.3315951136406031,5,2,0,1,train
dmtt (dazomet),CN1CSC(=S)N(C)C1,-1.7331,train,TOX4902,0,train,0,0,0,0,0,0,0,0,0,52,C5H10N2S2,162.02854032,60.05499999999999,10.079999999999998,28.014,0.0,5,10,2,0,0.37006340775065777,0.062113714930091254,0.1726243660765453,0.0,3,0,0,0,train
"1,1-dimethoxyethane",COC(C)OC,1.0452,train,TOX7178,0,test,0,0,2,0,0,0,0,0,0,38,C4H10O2,90.06807956,48.044,10.079999999999998,0.0,31.998,4,10,0,2,0.5330995761301347,0.11184838330263419,0.0,0.3550520405672311,2,0,0,0,train
2-bromoethanol,OCCBr,0.9032,train,TOX200,0,train,0,0,0,1,0,1,0,0,0,26,C2H5BrO,123.95237688,24.022,5.04,0.0,15.999,2,5,0,1,0.1922298243508182,0.04033129276197335,0.0,0.12802784779738327,1,1,0,0,train
decamethylcyclopentasiloxane,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,-7.3387,train,TOX7184,0,train,0,0,0,0,0,0,0,0,0,120,C10H30O5Si5,370.09395670999993,120.10999999999997,30.23999999999998,0.0,79.995,10,30,0,5,0.32394309217180217,0.08155889690513107,0.0,0.2157507922594565,5,0,0,0,train
bis(chloromethyl) ether,ClCOCCl,-0.7181,train,TOX173,0,valid,0,0,1,0,0,2,0,0,0,32,C2H4Cl2O,113.963920108,24.022,4.032,0.0,15.999,2,4,0,1,0.2089614558233805,0.035073373985507875,0.0,0.1391713567445785,1,0,0,0,train
cyclopentadiene,C1=CCC=C1,-1.565,train,TOX7191,0,train,0,0,0,0,0,0,0,0,0,26,C5H6,66.046950192,60.05499999999999,6.048,0.0,0.0,5,6,0,0,0.9085064217962876,0.0914935782037124,0.0,0.0,0,0,0,0,train
n-hexadecane,CCCCCCCCCCCCCCCC,-8.4007,train,TOX7195,0,train,0,0,0,0,0,0,0,0,0,98,C16H34,226.26605108799998,192.17599999999996,34.271999999999984,0.0,0.0,16,34,0,0,0.8486539956193034,0.15134600438069665,0.0,0.0,0,0,1,0,train
"2-hydroxypropanoic acid, methyl ester",COC(=O)C(C)O,0.9825,train,TOX7197,0,train,0,1,1,1,0,0,0,0,0,42,C4H8O3,104.047344116,48.044,8.064,0.0,47.997,4,8,0,3,0.46149560539839585,0.07746025647183133,0.0,0.46104413812977285,3,1,0,1,train
"3-pyridinecarboxylic acid, hydrazide",NNC(=O)c1cccnc1,-0.1372,train,TOX933,0,train,0,1,0,0,0,0,1,1,0,52,C6H7N3O,137.058911844,72.06599999999999,7.056,42.021,15.999,6,7,3,1,0.5254845342783392,0.05145032156450978,0.3064050400315002,0.1166601041256508,3,2,0,0,train
oxiranemethanol,OCC1CO1,1.1303,train,TOX666,0,train,0,0,1,1,0,0,0,0,0,30,C3H6O2,74.036779432,36.033,6.048,0.0,31.998,3,6,0,2,0.4864131535252905,0.08164257076904385,0.0,0.43194427570566557,2,1,0,1,train
"3,3-dimethylpentane",CCC(C)(C)CC,-4.2286,train,TOX29275,0,train,0,0,0,0,0,0,0,0,0,44,C7H16,100.12520051199999,84.07699999999998,16.127999999999993,0.0,0.0,7,16,0,0,0.8390499476074048,0.16095005239259513,0.0,0.0,0,0,0,0,train
ethion,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-5.2838,train,TOX4086,0,train,0,0,0,0,0,0,0,0,0,116,C9H22O4P2S4,383.9876164439999,108.09899999999998,22.175999999999988,0.0,63.996,9,22,0,4,0.28115124828667787,0.05767685253337558,0.0,0.1664451593942057,8,0,1,0,train
3-methylpentan-2-one,CCC(C)C(C)=O,-0.6805,train,TOX1634,0,train,0,1,0,0,0,0,0,0,1,42,C6H12O,100.088815004,72.06599999999999,12.095999999999997,0.0,15.999,6,12,0,1,0.7195016024201036,0.12076556743642733,0.0,0.15973283014346903,1,0,0,1,train
"2,6-diethylaniline",CCc1cccc(CC)c1N,-2.3478,train,TOX7218,0,train,0,0,0,0,0,0,1,1,0,60,C10H15N,149.12044948,120.10999999999997,15.119999999999994,14.007,0.0,10,15,1,0,0.8048272211314889,0.1013153574515703,0.09385742141694085,0.0,1,1,0,0,train
"phenol, 3-(1,1-dimethylethyl)-",CC(C)(C)c1cccc(O)c1,-1.8614,train,TOX24825,0,train,0,0,0,1,0,0,0,0,0,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.7995553218258432,0.0939415927200591,0.0,0.10650308545409765,1,1,0,0,train
"1-propene-1,2,3-tricarboxylic acid, (z)-",O=C(O)/C=C(\CC(=O)O)C(=O)O,0.3612,train,TOX28632,0,valid,3,3,0,3,0,0,0,0,0,66,C6H6O6,174.01643791200001,72.06599999999999,6.048,0.0,95.994,6,6,0,6,0.41391550072368866,0.03473705975601351,0.0,0.5513474395202977,6,3,0,0,train
stilbene,C(=C/c1ccccc1)\c1ccccc1,-5.7905,train,TOX6050,0,train,0,0,0,0,0,0,0,0,0,68,C14H12,180.093900384,168.15399999999997,12.095999999999997,0.0,0.0,14,12,0,0,0.9328932038834952,0.06710679611650484,0.0,0.0,0,0,0,0,train
3-methylhexane,CCCC(C)CC,-4.3063,train,TOX8974,0,valid,0,0,0,0,0,0,0,0,0,44,C7H16,100.12520051199999,84.07699999999998,16.127999999999993,0.0,0.0,7,16,0,0,0.8390499476074047,0.1609500523925951,0.0,0.0,0,0,0,1,train
3-hexanone,CCCC(=O)CC,-0.8334,train,TOX1608,0,train,0,1,0,0,0,0,0,0,1,42,C6H12O,100.088815004,72.06599999999999,12.095999999999997,0.0,15.999,6,12,0,1,0.7195016024201036,0.12076556743642733,0.0,0.15973283014346903,1,0,0,0,train
n-butyl propionate,CCCCOC(=O)CC,-1.9385,train,TOX7223,0,train,0,1,1,0,0,0,0,0,0,54,C7H14O2,130.099379688,84.07699999999998,14.111999999999995,0.0,31.998,7,14,0,2,0.645817170685245,0.10839791991519888,0.0,0.24578490939955605,2,0,0,0,train
allyl acetate,C=CCOC(C)=O,-0.5534,train,TOX4437,0,train,0,1,1,0,0,0,0,0,0,40,C5H8O2,100.052429496,60.05499999999999,8.064,0.0,31.998,5,8,0,2,0.5998481776321704,0.08054576145909287,0.0,0.31960606090873683,2,0,0,0,train
trichloroacetamide,NC(=O)C(Cl)(Cl)Cl,-1.0966,train,TOX1671,0,train,0,1,0,0,0,3,0,1,0,42,C2H2Cl3NO,160.920196724,24.022,2.016,14.007,15.999,2,2,1,1,0.14791598677364332,0.012413563788846263,0.08624840674125477,0.09851419000880525,1,1,0,0,train
"1,1-dichloro-1-nitroethane",CC(Cl)(Cl)[N+](=O)[O-],-1.7603,train,TOX1638,0,train,0,0,0,0,0,2,0,0,0,42,C2H3Cl2NO2,142.954083696,24.022,3.024,14.007,31.998,2,3,1,2,0.16686927346360372,0.021006272706433172,0.09729988816104809,0.22227470703057164,2,0,0,0,train
"2-ethyl-2-nitro-1,3-propanediol",CCC(CO)(CO)[N+](=O)[O-],0.8264,train,TOX21417,0,train,0,0,0,2,0,0,0,0,0,60,C5H11NO4,149.068807832,60.05499999999999,11.087999999999997,14.007,63.996,5,11,1,4,0.4026591393667949,0.07434326096576507,0.09391468762152522,0.4290829120459148,4,2,0,0,train
"1,1,2-trichloropropane",CC(Cl)C(Cl)Cl,-1.8898,train,TOX4362,0,valid,0,0,0,0,0,3,0,0,0,38,C3H5Cl3,145.9456832,36.033,5.04,0.0,0.0,3,5,0,0,0.24440419990232784,0.03418525150577893,0.0,0.0,0,0,0,1,train
1-chloro-1-nitropropane,CCC(Cl)[N+](=O)[O-],-1.1887,train,TOX4797,0,train,0,0,0,0,0,1,0,0,0,42,C3H6ClNO2,123.008706112,36.033,6.048,14.007,31.998,3,6,1,2,0.2916730748994245,0.048956200066375806,0.11338119945928007,0.2590113243591093,2,0,0,1,train
"acenaphthylene, 1,2-dihydro-5-nitro-",O=[N+]([O-])c1ccc2c3c(cccc13)CC2,-5.3403,train,TOX960,0,train,0,0,0,0,0,0,0,0,0,74,C12H9NO2,199.063328528,144.13199999999998,9.072,14.007,31.998,12,9,1,2,0.7235215276418234,0.04554011113955695,0.07031308826408446,0.16062527295453521,2,0,0,0,train
proxyphylline,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.623,train,TOX3536,0,test,0,0,0,1,0,0,0,0,0,92,C10H14N4O3,238.106590308,120.10999999999997,14.111999999999995,56.028,47.997,10,14,4,3,0.5041406607428425,0.059232645112005586,0.23516770410540322,0.20145899003974868,7,1,0,1,train
2-hydroxyanthraquinone,O=C1c2ccccc2C(=O)c2cc(O)ccc21,-5.3093,train,TOX29283,1,train,0,2,0,1,0,0,0,0,2,82,C14H8O3,224.047344116,168.15399999999997,8.064,0.0,47.997,14,8,0,3,0.7499676649644313,0.03596547956202752,0.0,0.21406685547354104,3,1,0,0,train
2-aminoanthracene,Nc1ccc2cc3ccccc3cc2c1,-5.1722,train,TOX4458,1,train,0,0,0,0,0,0,1,1,0,72,C14H11N,193.089149352,168.15399999999997,11.087999999999997,14.007,0.0,14,11,1,0,0.8701416307458252,0.05737675227297424,0.07248161698120043,0.0,1,1,0,0,train
ethyl n-methylnitrosocarbamate,CCOC(=O)N(C)N=O,-0.5528,train,TOX1472,0,train,0,1,1,0,0,0,0,0,0,52,C4H8N2O3,132.053492116,48.044,8.064,28.014,47.997,4,8,2,3,0.36364186831568507,0.06103588431641172,0.2120361189533678,0.3632861284145354,4,0,0,0,train
pyrrolidone,O=C1CCCN1,1.07,train,TOX7246,0,train,0,1,0,0,0,0,0,0,0,34,C4H7NO,85.052763844,48.044,7.056,14.007,15.999,4,7,1,1,0.5645195403379314,0.08290837308767889,0.1645829906234578,0.18798909595093177,1,1,0,0,train
p-cyanobenzoic acid,N#Cc1ccc(C(=O)O)cc1,-2.0885,train,TOX21659,0,train,1,1,0,1,0,0,0,0,0,54,C8H5NO2,147.0320284,96.08799999999998,5.04,14.007,31.998,8,5,1,2,0.6530689920004349,0.03425472191826443,0.09519958133117656,0.21747670475012407,3,1,0,0,train
p-methylstyrene,C=Cc1ccc(C)cc1,-3.1232,train,TOX889,0,test,0,0,0,0,0,0,0,0,0,46,C9H10,118.07825032,108.09899999999998,10.079999999999998,0.0,0.0,9,10,0,0,0.9147056583656995,0.08529434163430051,0.0,0.0,0,0,0,0,train
methylbutyrate,CCCC(=O)OC,-0.8331,train,TOX27083,0,train,0,1,1,0,0,0,0,0,0,42,C5H10O2,102.06807956,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.588007793759118,0.09869483908237299,0.0,0.3132973671585091,2,0,0,0,train
"1,2-propylene glycol diacetate",CC(=O)OCC(C)OC(C)=O,-0.2046,train,TOX24827,0,train,0,2,2,0,0,0,0,0,0,64,C7H12O4,160.073558864,84.07699999999998,12.095999999999997,0.0,63.996,7,12,0,4,0.5249267960716493,0.07552023175520854,0.0,0.3995529721731422,4,0,0,1,train
methoxyacetic acid,COCC(=O)O,1.0454,train,TOX11591,0,train,1,1,1,1,0,0,0,0,0,36,C3H6O3,90.031694052,36.033,6.048,0.0,47.997,3,6,0,3,0.40001998268167593,0.06714181043095985,0.0,0.5328382068873644,3,1,0,0,train
2-nitroethanol,O=[N+]([O-])CCO,1.0406,train,TOX5751,0,train,0,0,0,1,0,0,0,0,0,36,C2H5NO3,91.02694302,24.022,5.04,14.007,47.997,2,5,1,3,0.2637867041486394,0.0553444754353985,0.15381152131421166,0.5270572991017504,3,1,0,0,train
4-methyl-1-pentanol,CC(C)CCCO,-1.1286,train,TOX8683,0,valid,0,0,0,1,0,0,0,0,0,44,C6H14O,102.104465068,72.06599999999999,14.111999999999995,0.0,15.999,6,14,0,1,0.70530549928066,0.13811327402448687,0.0,0.15658122669485305,1,1,0,0,train
"hexanedioic acid, dimethyl ester",COC(=O)CCCCC(=O)OC,-1.4629,train,TOX5096,0,test,0,2,2,0,0,0,0,0,0,70,C8H14O4,174.089208928,96.08799999999998,14.111999999999995,0.0,63.996,8,14,0,4,0.551608532916944,0.08101219316172584,0.0,0.36737927392133,4,0,0,0,train
n-amyl acetate,CCCCCOC(C)=O,-1.8841,train,TOX7263,0,test,0,1,1,0,0,0,0,0,0,54,C7H14O2,130.099379688,84.07699999999998,14.111999999999995,0.0,31.998,7,14,0,2,0.645817170685245,0.10839791991519888,0.0,0.24578490939955605,2,0,0,0,train
n-tridecane,CCCCCCCCCCCCC,-7.5936,train,TOX7266,0,test,0,0,0,0,0,0,0,0,0,80,C13H28,184.219100896,156.14299999999997,28.223999999999982,0.0,0.0,13,28,0,0,0.8469140355920528,0.15308596440794714,0.0,0.0,0,0,1,0,train
n-pentadecane,CCCCCCCCCCCCCCC,-9.4464,train,TOX7268,0,test,0,0,0,0,0,0,0,0,0,92,C15H32,212.25040102399998,180.16499999999996,32.25599999999998,0.0,0.0,15,32,0,0,0.8481506065784458,0.15184939342155432,0.0,0.0,0,0,1,0,train
1-pentadecanol,CCCCCCCCCCCCCCCO,-6.3476,train,TOX7270,0,train,0,0,0,1,0,0,0,0,0,98,C15H32O,228.24531564400002,180.16499999999996,32.25599999999998,0.0,15.999,15,32,0,1,0.7887444181770423,0.14121355397951138,0.0,0.0700420278434463,1,1,1,0,train
"1,1,1,2-tetrachloroethane",ClCC(Cl)(Cl)Cl,-2.1955,train,TOX1317,0,train,0,0,0,0,0,4,0,0,0,38,C2H2Cl4,165.891060784,24.022,2.016,0.0,0.0,2,2,0,0,0.14311587727137323,0.012010723860589812,0.0,0.0,0,0,0,0,train
"acetic acid, dibromo-",O=C(O)C(Br)Br,0.9861,train,TOX3815,0,train,1,1,0,1,0,2,0,0,0,36,C2H2Br2O2,215.842153504,24.022,2.016,0.0,31.998,2,2,0,2,0.11027157048162906,0.009254328785736583,0.0,0.14688492682837262,2,1,0,0,train
"4(1h)-pyrimidinone, 2,3-dihydro-5-methyl-2-thiox",Cc1c[nH]c(=S)[nH]c1=O,-2.4461,train,TOX5665,0,train,0,0,0,0,0,0,0,0,0,48,C5H6N2OS,142.020083812,60.05499999999999,6.048,28.014,15.999,5,6,2,1,0.42237820273872395,0.04253673083279998,0.19702777406581656,0.11252400075958446,2,2,0,0,train
p-benzoquinone oxime,O=Nc1ccc(O)cc1,-1.5462,train,TOX5991,0,test,0,0,0,1,0,0,0,0,0,46,C6H5NO2,123.0320284,72.06599999999999,5.04,14.007,31.998,6,5,1,2,0.5853741745254284,0.04093866510709848,0.11377537344347786,0.2599117869239955,3,1,0,0,train
ethyl t-butyl ether,CCOC(C)(C)C,-0.9302,train,TOX5604,0,test,0,0,1,0,0,0,0,0,0,44,C6H14O,102.104465068,72.06599999999999,14.111999999999995,0.0,15.999,6,14,0,1,0.70530549928066,0.13811327402448687,0.0,0.15658122669485305,1,0,0,0,train
1-nitroso-1-methylurea,CN(N=O)C(N)=O,-0.8548,train,TOX1006,0,train,0,1,0,0,0,0,0,1,0,40,C2H5N3O2,103.0381764,24.022,5.04,42.021,31.998,2,5,3,2,0.2330400364761692,0.048893588537169796,0.4076502944286532,0.3104160805580078,3,1,0,0,train
tolyfluanide,Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1,-5.5864,train,TOX22478,0,test,0,0,0,0,0,3,0,0,0,108,C10H13Cl2FN2O2S2,345.977953236,120.10999999999997,13.103999999999996,28.014,31.998,10,13,2,2,0.3458751842978251,0.037734979727239194,0.08067061371175817,0.09214315333579061,3,0,0,0,train
"2,4,6-tri(tert-butyl)phenol",CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,-3.875,train,TOX1311,0,train,0,0,0,1,0,0,0,0,0,108,C18H30O,262.22966558,216.19799999999995,30.23999999999998,0.0,15.999,18,30,0,1,0.8238091427656923,0.11522765463711285,0.0,0.06096320259719477,1,1,1,0,train
bensulide,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,-4.2014,train,TOX12329,0,train,0,0,0,0,0,0,1,0,0,132,C14H24NO4PS3,397.06050787799995,168.15399999999997,24.191999999999986,14.007,63.996,14,24,1,4,0.4230033909902294,0.06085670299151745,0.035235608416095625,0.16098650647508073,6,1,0,0,train
n-ethyl-n-nitrosourea,CCN(N=O)C(N)=O,-0.9547,train,TOX593,0,train,0,1,0,0,0,0,0,1,0,46,C3H7N3O2,117.053826464,36.033,7.056,42.021,31.998,3,7,3,2,0.30769033712470545,0.06025207500768522,0.3588226252689825,0.27323496259862695,3,1,0,0,train
"2,6-dimethyl-1,3-dioxan-4-ol acetate",CC(=O)OC1CC(C)OC(C)O1,0.759,train,TOX480,0,train,0,1,3,0,0,0,0,0,0,70,C8H14O4,174.089208928,96.08799999999998,14.111999999999995,0.0,63.996,8,14,0,4,0.551608532916944,0.08101219316172584,0.0,0.36737927392133,4,0,0,3,train
"androst-5-en-17-one,3-(acetyloxy),3-beta-",CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1,-4.4584,train,TOX380,0,train,0,2,1,0,0,0,0,0,1,132,C21H30O3,330.21949481999997,252.23099999999994,30.23999999999998,0.0,47.997,21,30,0,3,0.7632539307890623,0.09150659065325528,0.0,0.14523947855768177,3,0,0,6,train
n-nitrosopyrrolidine,O=NN1CCCC1,0.9995,train,TOX1062,0,train,0,0,0,0,0,0,0,0,0,40,C4H8N2O,100.063662876,48.044,8.064,28.014,15.999,4,8,2,1,0.4798593701621038,0.08054254352233796,0.27980144025728865,0.1597966460582695,2,0,0,0,train
cyolane,CCOP(=O)(N=C1SCCS1)OCC,-2.5941,train,TOX22285,0,train,0,0,0,0,0,0,0,0,0,82,C7H14NO3PS2,255.015271938,84.07699999999998,14.111999999999995,14.007,47.997,7,14,1,3,0.3293249928515752,0.05527592919730043,0.05486464996220149,0.18800161378137967,5,0,0,0,train
"n,n-dimethylisopropylamine",CC(C)N(C)C,1.0597,train,TOX13447,0,train,0,0,0,0,0,0,0,0,0,38,C5H13N,87.10479941599999,60.05499999999999,13.103999999999996,14.007,0.0,5,13,1,0,0.6889727646100543,0.15033384576555076,0.16069338962439483,0.0,1,0,0,0,train
octyl gallate,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,-3.8945,train,TOX20713,0,test,0,1,1,3,0,0,0,0,0,112,C15H22O5,282.14672380400003,180.16499999999996,22.175999999999988,0.0,79.995,15,22,0,5,0.6381226623597415,0.07854471268276092,0.0,0.28333262495749745,5,3,0,0,train
hexyl p-hydroxybenzoate,CCCCCCOC(=O)c1ccc(O)cc1,-3.949,train,TOX24514,1,train,0,1,1,1,0,0,0,0,0,88,C13H18O3,222.125594436,156.14299999999997,18.14399999999999,0.0,47.997,13,18,0,3,0.702448219395008,0.08162530816433027,0.0,0.2159264724406615,3,1,0,0,train
"urea, (1,1-dimethylethyl)-",CC(C)(C)NC(N)=O,-0.7306,train,TOX24365,0,train,0,1,0,0,0,0,0,1,0,48,C5H12N2O,116.094963004,60.05499999999999,12.095999999999997,28.014,15.999,5,12,2,1,0.5169846079680451,0.1041286457077924,0.2411590509968665,0.1377276953272959,1,2,0,0,train
"pentanedioic acid, dimethyl ester",COC(=O)CCCC(=O)OC,-0.4337,train,TOX5122,0,valid,0,2,2,0,0,0,0,0,0,64,C7H12O4,160.073558864,84.07699999999998,12.095999999999997,0.0,63.996,7,12,0,4,0.5249267960716492,0.07552023175520853,0.0,0.3995529721731421,4,0,0,0,train
cycloate,CCSC(=O)N(CC)C1CCCCC1,-3.4037,train,TOX12356,0,train,0,1,0,0,0,0,0,0,0,82,C11H21NOS,215.134385292,132.12099999999998,21.16799999999999,14.007,15.999,11,21,1,1,0.6134833443225826,0.09829032048365076,0.06503932912955862,0.07428887176010626,2,0,0,0,train
"urea, tetraethyl-",CCN(CC)C(=O)N(CC)CC,-0.6341,train,TOX24522,0,train,0,1,0,0,0,0,0,0,0,72,C9H20N2O,172.15756326,108.09899999999998,20.15999999999999,28.014,15.999,9,20,2,1,0.6274902479799387,0.1170242407355809,0.16261493452215106,0.09287057676232936,1,0,0,0,train
"l-leucine, n-acetyl-",CC(=O)N[C@@H](CC(C)C)C(=O)O,-1.3301,train,TOX25870,0,train,1,2,0,1,0,0,0,0,0,70,C8H15NO3,173.10519334,96.08799999999998,15.119999999999994,14.007,47.997,8,15,1,3,0.554742165669815,0.0872918735422488,0.08086622173983328,0.277099739048103,3,2,0,1,train
dinoterb,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,-4.7274,train,TOX21883,0,train,0,0,0,1,0,0,0,0,0,92,C10H12N2O5,240.074621484,120.10999999999997,12.095999999999997,28.014,79.995,10,12,2,5,0.5000104073434215,0.050354890410673765,0.11662052744416461,0.33301417480174017,5,1,0,0,train
2-methyl-4-chlorophenol,Cc1cc(Cl)ccc1O,-1.5519999999999998,train,TOX2510,0,test,0,0,0,1,0,1,0,0,0,48,C7H7ClO,142.018542524,84.07699999999998,7.056,0.0,15.999,7,7,0,1,0.5896623066942525,0.04948627134691587,0.0,0.11220675386611495,1,1,0,0,train
daminozide,CN(C)NC(=O)CCC(=O)O,-0.2046,train,TOX370,0,train,1,2,0,1,0,0,0,0,0,64,C6H12N2O3,160.084792244,72.06599999999999,12.095999999999997,28.014,47.997,6,12,2,3,0.44992601749358496,0.07551834578861603,0.17489839111460734,0.29965724560319157,4,2,0,0,train
atratone,CCNc1nc(NC(C)C)nc(OC)n1,-2.0696,train,TOX17493,0,train,0,0,1,0,0,0,2,0,0,84,C9H17N5O,211.14331016399998,108.09899999999998,17.135999999999992,70.035,15.999,9,17,5,1,0.5116652230095281,0.08110986467489312,0.33149681212104004,0.07572810019453872,6,2,0,0,train
malaoxon,CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,-1.6223,train,TOX790,0,train,0,2,2,0,0,0,0,0,0,112,C10H19O7PS,314.058910578,120.10999999999997,19.15199999999999,0.0,111.993,10,19,0,7,0.38215567490518476,0.0609361875429531,0.0,0.35632970193702745,8,0,0,1,train
aldicarb sulfoxide,CNC(=O)O/N=C/C(C)(C)S(C)=O,-0.8673,train,TOX13161,0,train,0,1,0,0,0,0,0,0,0,76,C7H14N2O3S,206.072513308,84.07699999999998,14.111999999999995,28.014,47.997,7,14,2,3,0.4076124634575574,0.06841617903009205,0.13581426015795064,0.2326935476833425,4,1,0,1,train
"benzenemethanol, 2,4-dichloro-",OCc1ccc(Cl)cc1Cl,-2.248,train,TOX21362,0,train,0,0,0,1,0,2,0,0,0,54,C7H6Cl2O,175.979570172,84.07699999999998,6.048,0.0,15.999,7,6,0,1,0.4749308026888097,0.03416370106761566,0.0,0.09037451279444163,1,1,0,0,train
nitrofen,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,-5.4535,train,TOX970,0,train,0,0,1,0,0,2,0,0,0,92,C12H7Cl2NO3,282.980298444,144.13199999999998,7.056,14.007,47.997,12,7,1,3,0.5073319769938541,0.024836500080957977,0.0493034093869017,0.16894522312723073,3,0,0,0,train
dimethyl tetrachloroterephthalate,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,-5.8221,train,TOX4000,0,train,0,2,2,0,0,4,0,0,0,98,C10H6Cl4O4,329.902019392,120.10999999999997,6.048,0.0,63.996,10,6,0,4,0.36181416169125746,0.01821873324376593,0.0,0.1927787785496105,4,0,0,0,train
o-methylphenoxyacetic acid,Cc1ccccc1OCC(=O)O,-2.4424,train,TOX21441,0,train,1,1,1,1,0,0,0,0,0,64,C9H10O3,166.06299418,108.09899999999998,10.079999999999998,0.0,47.997,9,10,0,3,0.6505090987868283,0.06065857885615251,0.0,0.2888323223570191,3,1,0,0,train
"2-furancarboxylic acid, 5-methyl-",Cc1ccc(C(=O)O)o1,-0.8243,train,TOX1627,0,train,1,1,0,1,0,0,0,0,0,48,C6H6O3,126.031694052,72.06599999999999,6.048,0.0,47.997,6,6,0,3,0.571448961629041,0.04795775150462688,0.0,0.3805932868663321,3,1,0,0,train
picloram,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,-2.7494,train,TOX1160,0,train,1,1,0,1,0,3,1,1,0,70,C6H3Cl3N2O2,239.926010376,72.06599999999999,3.024,28.014,31.998,6,3,2,2,0.29845813609651245,0.012523761601252377,0.11601873594493521,0.1325182948799185,4,2,0,0,train
"2,6-di-t-butyl-p-tolyl methylcarbamate",CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C,-4.598,train,TOX22441,0,train,0,1,1,0,0,0,0,0,0,112,C17H27NO2,277.204179104,204.18699999999995,27.215999999999983,14.007,31.998,17,27,1,2,0.7360530337985924,0.09810820163802046,0.05049241550351828,0.1153463490598685,2,1,0,0,train
"2,4-d, methyl ester",COC(=O)COc1ccc(Cl)cc1Cl,-2.9596,train,TOX21349,0,test,0,1,2,0,0,2,0,0,0,76,C9H8Cl2O3,233.985049476,108.09899999999998,8.064,0.0,47.997,9,8,0,3,0.4598665906596444,0.03430525894855062,0.0,0.20418520755872818,3,0,0,0,train
"2,4-d, butoxyethyl ester",CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,-4.4276,train,TOX12309,0,train,0,1,3,0,0,2,0,0,0,112,C14H18Cl2O4,320.058214416,168.15399999999997,18.14399999999999,0.0,63.996,14,18,0,4,0.5235180572851804,0.05648816936488166,0.0,0.19924034869240348,4,0,0,0,train
chloroxuron,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,-4.8953,train,TOX20287,0,test,0,1,1,0,0,1,0,0,0,104,C15H15ClN2O2,290.0822054,180.16499999999996,15.119999999999994,28.014,31.998,15,15,2,2,0.6196560619088562,0.05200343938091141,0.09635081685296647,0.11005331040412726,2,1,0,0,train
butylate,CCSC(=O)N(CC(C)C)CC(C)C,-3.684,train,TOX3936,0,train,0,1,0,0,0,0,0,0,0,84,C11H23NOS,217.150035356,132.12099999999998,23.183999999999987,14.007,15.999,11,23,1,1,0.6077937969803752,0.10665292715914208,0.0644361434919817,0.07359990431414404,2,0,0,0,train
n-decylamine,CCCCCCCCCCN,-2.4564,train,TOX2171,0,train,0,0,0,0,0,0,1,1,0,68,C10H23N,157.183049736,120.10999999999997,23.183999999999987,14.007,0.0,10,23,1,0,0.7635679366310448,0.14738622132090698,0.08904584204804801,0.0,1,1,0,0,train
aminocarb,CNC(=O)Oc1ccc(N(C)C)c(C)c1,-2.3572,train,TOX2172,0,train,0,1,1,0,0,0,0,0,0,82,C11H16N2O2,208.121177752,132.12099999999998,16.127999999999993,28.014,31.998,11,16,2,2,0.634401064049438,0.07744128761505993,0.1345139032272005,0.15364374510830164,3,1,0,0,train
dicryl,C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-4.4325,train,TOX424,0,test,0,1,0,0,0,2,0,0,0,74,C10H9Cl2NO,229.006119268,120.10999999999997,9.072,14.007,15.999,10,9,1,1,0.5220040505184838,0.039427364468434645,0.060875120602884046,0.06953245195441864,1,1,0,0,train
tetrasul,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,-7.0335,train,TOX314,0,train,0,0,0,0,0,4,0,0,0,88,C12H6Cl4S,321.89443191199996,144.13199999999998,6.048,0.0,0.0,12,6,0,0,0.4447708596274135,0.018663268108585165,0.0,0.0,1,0,1,0,train
2-phenethylisothiocyanate,S=C=NCCc1ccccc1,-3.1714,train,TOX1120,0,train,0,0,0,0,0,0,0,0,0,56,C9H9NS,163.045570288,108.09899999999998,9.072,14.007,0.0,9,9,1,0,0.6621887347238811,0.055572911880915184,0.08580354681613525,0.0,2,0,0,0,train
propyl benzoate,CCCOC(=O)c1ccccc1,-2.6701,train,TOX24878,0,train,0,1,1,0,0,0,0,0,0,64,C10H12O2,164.083729624,120.10999999999997,12.095999999999997,0.0,31.998,10,12,0,2,0.7314681737351099,0.07366446615185987,0.0,0.19486736011303016,2,0,0,0,train
glycidyl n-butyl ether,CCCCOCC1CO1,-0.8135,train,TOX4691,0,test,0,0,2,0,0,0,0,0,0,54,C7H14O2,130.099379688,84.07699999999998,14.111999999999995,0.0,31.998,7,14,0,2,0.645817170685245,0.10839791991519888,0.0,0.24578490939955605,2,0,0,1,train
etridazole,CCOc1nc(C(Cl)(Cl)Cl)ns1,-3.3254,train,TOX12547,0,train,0,0,1,0,0,3,0,0,0,68,C5H5Cl3N2OS,245.91881682,60.05499999999999,5.04,28.014,15.999,5,5,2,1,0.24261313597324,0.02036083931904304,0.11317233188168088,0.06463354529074794,4,0,0,0,train
mecarbam,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,-2.5177,train,TOX22117,0,train,0,2,1,0,0,0,0,0,0,112,C10H20NO5PS2,329.05205136999996,120.10999999999997,20.15999999999999,14.007,79.995,10,20,1,5,0.36465480599914973,0.06120590199769258,0.042525350658813514,0.24286538344768954,7,0,0,0,train
fenthoate,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,-4.4643,train,TOX22280,0,train,0,1,1,0,0,0,0,0,0,106,C12H17O4PS2,320.030587654,144.13199999999998,17.135999999999992,0.0,63.996,12,17,0,4,0.44988950345223677,0.05348782040877478,0.0,0.19975528448178995,6,0,0,1,train
p-acetoxyacetanilide,CC(=O)Nc1ccc(OC(C)=O)cc1,-1.9076,train,TOX26256,0,train,0,2,1,0,0,0,0,0,0,74,C10H11NO3,193.073893212,120.10999999999997,11.087999999999997,14.007,47.997,10,11,1,3,0.6216809349799691,0.05739071024109481,0.07249924949017092,0.24842910528876516,3,1,0,0,train
diquat,c1cc[n+]2c(c1)-c1cccc[n+]1CC2,-3.425,train,TOX11248,0,train,0,0,0,0,0,0,0,0,0,68,C12H12N2+2,184.09895122417998,144.13199999999998,12.095999999999997,28.014,0.0,12,12,2,0,0.78229719607907,0.06565278275311817,0.15205002116781194,0.0,0,0,0,0,train
"phosphonic acid, (1-hydroxyethylidene)bis-",CC(O)(P(=O)(O)O)P(=O)(O)O,0.5249,train,TOX20800,0,train,0,0,0,1,0,0,0,0,0,68,C2H8O7P2,205.974525856,24.022,8.064,0.0,111.993,2,8,0,7,0.11659636843714659,0.03914050100229582,0.0,0.5435840933469885,7,5,0,0,train
chlorpyrifos,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,-5.4956,train,TOX458,0,train,0,0,0,0,0,3,0,0,0,102,C9H11Cl3NO3PS,348.926283882,108.09899999999998,11.087999999999997,14.007,47.997,9,11,1,3,0.30833364233537075,0.03162659623321762,0.039952537287038174,0.13690311502577077,5,0,0,0,train
"1,2,5,6,9,10-hexabromocyclododecane",BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,-7.8728,train,TOX7527,0,train,0,0,0,0,0,6,0,0,0,108,C12H18Br6,635.6508731760001,144.13199999999998,18.14399999999999,0.0,0.0,12,18,0,0,0.22460963066853668,0.028274894810659177,0.0,0.0,0,0,2,6,train
"2-chloro-4,6-diamino-s-triazine",Nc1nc(N)nc(Cl)n1,-2.3849,train,TOX17806,0,train,0,0,0,0,0,1,2,2,0,48,C3H4ClN5,145.015522808,36.033,4.032,70.035,0.0,3,4,5,0,0.24755930829319905,0.027701249716598077,0.48116493648361763,0.0,5,2,0,0,train
sulfamethomidine,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,-2.543,train,TOX3616,0,test,0,0,1,0,0,0,2,1,0,106,C12H14N4O3S,294.07866130800005,144.13199999999998,14.111999999999995,56.028,47.997,12,14,4,3,0.48968525766470955,0.047945205479452024,0.19035388127853875,0.1630687377690802,6,2,0,0,train
fuberidazole,c1coc(-c2nc3ccccc3[nH]2)c1,-3.414,train,TOX21995,1,train,0,0,0,0,0,0,0,0,0,68,C11H8N2O,184.063662876,132.12099999999998,8.064,28.014,15.999,11,8,2,1,0.7172770605544033,0.04377897697043399,0.15208634187124723,0.08685762060391534,2,1,0,0,train
"2,2-dimethyl-3-pentanol",CCC(O)C(C)(C)C,-1.1514,train,TOX12813,0,train,0,0,0,1,0,0,0,0,0,50,C7H16O,116.120115132,84.07699999999998,16.127999999999993,0.0,15.999,7,16,0,1,0.7235293105228735,0.13879040308423113,0.0,0.13768028639289526,1,1,0,1,train
niflumic acid,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,-4.1718,train,TOX3368,0,test,1,1,0,1,0,3,1,0,0,104,C13H9F3N2O2,282.061612188,156.14299999999997,9.072,28.014,31.998,13,9,2,2,0.5532649944547003,0.032145021100485074,0.09926263460196087,0.11337923116989877,4,2,0,0,train
lactulose,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.3487,train,TOX25833,0,train,0,0,3,8,0,0,0,0,0,136,C12H22O11,342.11621152399994,144.13199999999998,22.175999999999988,0.0,175.98899999999998,12,22,0,11,0.42107292789594997,0.06478584387242654,0.0,0.5141412282316233,11,8,2,9,train
nitralin,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],-5.7601,train,TOX22203,0,train,0,0,0,0,0,0,0,0,0,128,C13H19N3O6S,345.099456328,156.14299999999997,19.15199999999999,42.021,95.994,13,19,3,6,0.45209437802748864,0.05545244761521464,0.12166704789259271,0.2779397585826502,7,0,0,0,train
"propanoic acid, 2,2'-dithiobis-",O=C(O)CCSSCCC(=O)O,-0.9301,train,TOX12998,0,test,2,2,0,2,0,0,0,0,0,70,C6H10O4S2,210.0020508,72.06599999999999,10.079999999999998,0.0,63.996,6,10,0,4,0.34272099526336813,0.04793699708953946,0.0,0.3043428636648976,6,2,0,0,train
kasugamycin,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,-2.9342,train,TOX22084,0,test,0,2,1,0,0,0,0,0,0,110,C14H21N3O3,279.158291532,168.15399999999997,21.16799999999999,42.021,47.997,14,21,3,3,0.6019689267559246,0.07577862103529745,0.15042958401947448,0.17182286818930337,3,2,0,0,train
triamcinolone hexacetonide,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,-5.1244,train,TOX28560,0,valid,0,3,3,1,0,1,0,0,2,210,C30H41FO7,532.283631872,360.33000000000015,41.328,0.0,111.993,30,41,0,7,0.6764867670830134,0.0775895571004545,0.0,0.21025666057760353,7,1,1,8,train
".beta.-d-glucopyranose, 4-o-.beta.-d-galactopyra",OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,-0.8167,train,TOX3193,0,test,0,0,3,8,0,0,0,0,0,136,C12H22O11,342.11621152399994,144.13199999999998,22.175999999999988,0.0,175.98899999999998,12,22,0,11,0.4210729278959499,0.06478584387242653,0.0,0.5141412282316233,11,8,2,10,train
(r)-(-)-carvone,C=C(C)[C@@H]1CC=C(C)C(=O)C1,-2.0608,train,TOX21413,0,train,0,1,0,0,0,0,0,0,1,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.7995553218258432,0.0939415927200591,0.0,0.10650308545409765,1,0,0,1,train
norgestrel,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,-5.2567,train,TOX16496,0,train,0,1,0,1,0,0,0,0,1,124,C21H28O2,312.208930136,252.23099999999994,28.223999999999982,0.0,31.998,21,28,0,2,0.8072606119960438,0.09033038569000769,0.0,0.10240900231394799,2,1,0,6,train
dioxacarb,CNC(=O)Oc1ccccc1C1OCCO1,-1.5706,train,TOX21886,0,train,0,1,3,0,0,0,0,0,0,86,C11H13NO4,223.084457896,132.12099999999998,13.103999999999996,14.007,63.996,11,13,1,4,0.5918657157704231,0.058702313329869006,0.06274750479330551,0.28668446610640247,4,1,0,0,train
"cytidine, 2',3'-dideoxy-",Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,-0.4416,train,TOX3747,0,train,0,0,1,1,0,0,1,1,0,82,C9H13N3O3,211.095691276,108.09899999999998,13.103999999999996,42.021,47.997,9,13,3,3,0.5117814989986791,0.06203928586646213,0.19894328688908777,0.22723592824577105,6,2,0,2,train
iodine,II,-2.886,train,TOX14672,0,train,0,0,0,0,0,2,0,0,0,14,I2,253.808946,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0,0,train
sulfuric acid,O=S(=O)(O)O,1.0084,train,TOX9683,0,train,0,0,0,0,0,0,0,0,0,32,H2O4S,97.96737954400001,0.0,2.016,0.0,63.996,0,2,0,4,0.0,0.020554858838283428,0.0,0.6524944177652711,4,2,0,0,train
ronidazole,Cn1c([N+](=O)[O-])cnc1COC(N)=O,-1.8433,train,TOX25400,0,test,0,1,1,0,0,0,0,1,0,76,C6H8N4O4,200.054554736,72.06599999999999,8.064,56.028,63.996,6,8,4,4,0.36005275937528103,0.04028897748733476,0.2799244581672113,0.319733804970173,6,1,0,0,train
mevinphos,COC(=O)/C=C(\C)OP(=O)(OC)OC,0.4276,train,TOX12683,0,train,0,1,1,0,0,0,0,0,0,82,C7H13O6P,224.044974766,84.07699999999998,13.103999999999996,0.0,95.994,7,13,0,6,0.3750942453457298,0.058461112920423455,0.0,0.42825977363271756,6,0,0,0,train
methamidophos,COP(N)(=O)SC,0.8504,train,TOX4177,0,train,0,0,0,0,0,0,1,1,0,44,C2H8NO2PS,141.001336126,24.022,8.064,14.007,31.998,2,8,1,2,0.17020944930986592,0.0571379984695179,0.09924751296658448,0.22672391803418077,3,1,0,1,train
ethephon,O=P(O)(O)CCCl,0.8401,train,TOX4085,0,train,0,0,0,0,0,1,0,0,0,44,C2H6ClO3P,143.974308362,24.022,6.048,0.0,47.997,2,6,0,3,0.1662491176104198,0.04185640926266835,0.0,0.33217296219912246,3,2,0,0,train
ancymidol,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,-2.5959,train,TOX14338,0,train,0,0,1,1,0,0,0,0,0,98,C15H16N2O2,256.121177752,180.16499999999996,16.127999999999993,28.014,31.998,15,16,2,2,0.7029320536080059,0.06292503072511263,0.10929946743138058,0.12484344823550067,4,1,0,1,train
"o-ethyl s,s-dipropyl phosphorodithioate",CCCSP(=O)(OCC)SCCC,-2.5094,train,TOX12611,0,train,0,0,0,0,0,0,0,0,0,80,C8H19O2PS2,242.05640847799998,96.08799999999998,19.15199999999999,0.0,31.998,8,19,0,2,0.39649096745974766,0.07902750612760266,0.0,0.1320343640910104,4,0,0,0,train
"1-butanamine, n-ethyl-",CCCCNCC,-0.4405,train,TOX5276,0,train,0,0,0,0,0,0,1,0,0,44,C6H15N,101.12044947999999,72.06599999999999,15.119999999999994,14.007,0.0,6,15,1,0,0.7121638848536954,0.14941744982360436,0.1384186653227002,0.0,1,1,0,0,train
pyrazophos,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,-4.9489,train,TOX22352,0,train,0,1,1,0,0,0,0,0,0,132,C14H20N3O5PS,373.08612837,168.15399999999997,20.15999999999999,42.021,79.995,14,20,3,5,0.4503670611804342,0.05399455233534469,0.11254489502398414,0.2142507050627927,9,0,0,0,train
sec-butylamine,CCC(C)N,0.1851,train,TOX2284,0,train,0,0,0,0,0,0,1,1,0,32,C4H11N,73.08914935199999,48.044,11.087999999999997,14.007,0.0,4,11,1,0,0.6568862029833603,0.15160174462325157,0.1915120523933879,0.0,1,1,0,1,train
"n,n-diethyl-2-(1-naphthalenyloxy)propanamide",CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,-3.5702,train,TOX4211,0,test,0,1,1,0,0,0,0,0,0,106,C17H21NO2,271.157228912,204.18699999999995,21.16799999999999,14.007,31.998,17,21,1,2,0.7524579893867922,0.07800707547169806,0.051617777122641505,0.11791715801886793,2,0,0,1,train
fluorodifen,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,-5.2151,train,TOX17553,0,train,0,0,1,0,0,3,0,0,0,120,C13H7F3N2O5,328.030705984,156.14299999999997,7.056,28.014,79.995,13,7,2,5,0.4757527376432805,0.021498954911914,0.08535596979908713,0.24373708874412706,5,0,0,0,train
chlorosuccinic acid,O=C(O)CC(Cl)C(=O)O,0.0767,train,TOX1526,0,valid,2,2,0,2,0,1,0,0,0,52,C4H5ClO4,151.98763632,48.044,5.04,0.0,63.996,4,5,0,4,0.31497446454209904,0.03304203024919197,0.0,0.4195551126641448,4,2,0,1,train
metolazone,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,-3.783,train,TOX25167,0,train,0,1,0,0,0,1,2,1,0,126,C16H16ClN3O3S,365.060090052,192.17599999999996,16.127999999999993,42.021,47.997,16,16,3,3,0.5252978061567559,0.0440846048294072,0.11486106023911959,0.13119598077858743,4,2,0,1,train
fentiazac,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1,-4.9644,train,TOX3050,0,train,1,1,0,1,0,1,0,0,0,110,C17H12ClNO2S,329.027727304,204.18699999999995,12.095999999999997,14.007,31.998,17,12,1,2,0.6191086935429094,0.03667588415077861,0.04247016445932177,0.0970200844127492,4,1,0,0,train
albuterol,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,-1.2298,train,TOX1255,0,valid,0,0,0,3,0,0,1,0,0,96,C13H21NO3,239.152143532,156.14299999999997,21.16799999999999,14.007,47.997,13,21,1,3,0.6524580573720827,0.08845245805737204,0.05852955309947141,0.2005599314710737,4,4,0,1,train
methabenzthiazuron,CNC(=O)N(C)c1nc2ccccc2s1,-3.5741,train,TOX17570,1,train,0,1,0,0,0,0,0,0,0,78,C10H11N3OS,221.062282972,120.10999999999997,11.087999999999997,42.021,15.999,10,11,3,1,0.5427841923311565,0.05010732765438234,0.18989538378109677,0.07230042705108795,3,1,0,0,train
isoxathion,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,-5.2172,train,TOX22080,0,test,0,0,0,0,0,0,0,0,0,108,C13H16NO4PS,313.053765622,156.14299999999997,16.127999999999993,14.007,63.996,13,16,1,4,0.49835788264206937,0.051475352281250476,0.04470580725467979,0.20425450425290842,6,0,0,0,train
tonalid,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,-5.3154,train,TOX21544,0,train,0,1,0,0,0,0,0,0,1,104,C18H26O,258.198365452,216.19799999999995,26.207999999999984,0.0,15.999,18,26,0,1,0.8366633772566321,0.10142218610321005,0.0,0.061914436640157916,1,0,0,1,train
2-(thiocyanatemethylthio)benzothiazole,N#CSCSc1nc2ccccc2s1,-3.2803,train,TOX12647,1,test,0,0,0,0,0,0,0,0,0,70,C9H6N2S3,237.969311192,108.09899999999998,6.048,28.014,0.0,9,6,2,0,0.4535076899841416,0.02537317189820525,0.1175271226118257,0.0,5,0,0,0,train
bendiocarb,CNC(=O)Oc1cccc2c1OC(C)(C)O2,-2.9338,train,TOX12327,0,valid,0,1,3,0,0,0,0,0,0,86,C11H13NO4,223.084457896,132.12099999999998,13.103999999999996,14.007,63.996,11,13,1,4,0.5918657157704231,0.058702313329869006,0.06274750479330551,0.28668446610640247,4,1,0,0,train
pirimicarb,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,-1.9457,train,TOX12569,0,train,0,1,1,0,0,0,0,0,0,94,C11H18N4O2,238.142975816,132.12099999999998,18.14399999999999,56.028,31.998,11,18,4,2,0.5544523292948538,0.07614219588654206,0.23512428081631284,0.13428119400229133,5,0,0,0,train
pirimiphos ethyl,CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,-4.9242,train,TOX22297,0,train,0,0,0,0,0,0,0,0,0,120,C13H24N3O3PS,333.127599258,156.14299999999997,24.191999999999986,42.021,47.997,13,24,3,3,0.4683437614354185,0.0725627935715699,0.12604006070895094,0.14396479840668994,7,0,0,0,train
pronamide,C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,-4.2324,train,TOX420,0,test,0,1,0,0,0,2,0,0,0,84,C12H11Cl2NO,255.021769332,144.13199999999998,11.087999999999997,14.007,15.999,12,11,1,1,0.5627254696796963,0.04329017850171005,0.05468664594818297,0.0624638858088798,1,1,0,0,train
triazophos,CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,-3.9049,train,TOX17612,0,test,0,0,0,0,0,0,0,0,0,108,C12H16N3O3PS,313.064999002,144.13199999999998,16.127999999999993,42.021,47.997,12,16,3,3,0.46001678800200424,0.051474695119032014,0.1341157095484155,0.1531889224719854,7,0,0,0,train
"cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl",CCCCCC1C(=O)CCC1CC(=O)OC,-2.9076,train,TOX9325,0,train,0,2,1,0,0,0,0,0,1,92,C13H22O3,226.156894564,156.14299999999997,22.175999999999988,0.0,47.997,13,22,0,3,0.6899335442478659,0.09798688559359477,0.0,0.21207957015853943,3,0,0,2,train
benazolin-ethyl,CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21,-3.762,train,TOX21621,0,train,0,1,1,0,0,1,0,0,0,90,C11H10ClNO3S,271.00699186,132.12099999999998,10.079999999999998,14.007,47.997,11,10,1,3,0.48623056398932724,0.037096329009108454,0.05154844051890697,0.1766381451835495,5,0,0,0,train
profluralin,CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],-6.5407,train,TOX24559,0,train,0,0,0,0,0,3,0,0,0,132,C14H16F3N3O4,347.10929065199997,168.15399999999997,16.127999999999993,42.021,63.996,14,16,3,4,0.48418482376552346,0.04643917383880467,0.12099581621282315,0.1842709182160308,5,0,0,0,train
"3(2h)-isothiazolone, 2-octyl-",CCCCCCCCn1sccc1=O,-2.6301,train,TOX5805,0,test,0,0,0,0,0,0,0,0,0,80,C11H19NOS,213.118735228,132.12099999999998,19.15199999999999,14.007,15.999,11,19,1,1,0.6192804177251975,0.0897696699258481,0.0656539142988385,0.07499085991769239,3,0,0,0,train
diisooctyl phthalate,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,-6.6375,train,TOX7933,0,train,0,2,2,0,0,0,0,0,0,158,C24H38O4,390.277009696,288.264,38.303999999999995,0.0,63.996,24,38,0,4,0.7380710971825355,0.09807355516637468,0.0,0.16385534765108908,4,0,1,0,train
bioresmethrin,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,-6.0524,train,TOX2253,0,train,0,1,1,0,0,0,0,0,0,132,C22H26O3,338.18819469199997,264.24199999999996,26.207999999999984,0.0,47.997,22,26,0,3,0.780748536698508,0.07743605350320723,0.0,0.1418154097982845,3,0,1,2,train
dinitramine,CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],-5.4668,train,TOX20265,0,train,0,0,0,0,0,3,1,1,0,122,C11H13F3N4O4,322.08888955599997,132.12099999999998,13.103999999999996,56.028,63.996,11,13,4,4,0.4100042514499926,0.04066496401783745,0.17386878846088197,0.1985954698783216,6,1,0,0,train
atenolol,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,-1.3016,train,TOX2628,0,train,0,1,1,1,0,0,1,1,0,106,C14H22N2O3,266.163042564,168.15399999999997,22.175999999999988,28.014,47.997,14,22,2,3,0.631348534397633,0.08326168333076767,0.10518095223792058,0.18020883003367866,4,3,0,1,train
isodecyl diphenyl phosphate,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,-5.7165,train,TOX5465,0,train,0,0,0,0,0,0,0,0,0,148,C22H31O4P,390.195996102,264.24199999999996,31.24799999999998,0.0,63.996,22,31,0,4,0.6767453772473491,0.08002868411617062,0.0,0.16389899093377042,4,0,1,0,train
etofenamate,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,-5.3633,train,TOX25448,0,train,0,1,2,1,0,3,1,0,0,140,C18H18F3NO4,369.118792716,216.19799999999995,18.14399999999999,14.007,63.996,18,18,1,4,0.5853646649825768,0.04912560005848283,0.037924508378481554,0.17327170973008535,5,2,0,0,train
fluchloralin,CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],-5.5968,train,TOX12614,0,train,0,0,0,0,0,4,0,0,0,128,C12H13ClF3N3O4,355.054668236,144.13199999999998,13.103999999999996,42.021,63.996,12,13,3,4,0.4052066348046105,0.03684003373629462,0.11813606972167556,0.1799156592634242,5,0,0,0,train
butralin,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],-5.4703,train,TOX12337,0,train,0,0,0,0,0,0,1,0,0,116,C14H21N3O4,295.153206152,168.15399999999997,21.16799999999999,42.021,63.996,14,21,3,4,0.5693592786594387,0.07167356834011082,0.14228056572277958,0.21668658727767076,5,1,0,1,train
isopropalin,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],-6.4491,train,TOX4157,0,train,0,0,0,0,0,0,0,0,0,122,C15H23N3O4,309.168856216,180.16499999999996,23.183999999999987,42.021,63.996,15,23,3,4,0.5823684567793486,0.07494036190143707,0.1358294059463548,0.2068617753728593,5,0,0,0,train
prothiophos,CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl,-6.693,train,TOX22349,0,train,0,0,0,0,0,2,0,0,0,102,C11H15Cl2O2PS2,343.96281371000003,132.12099999999998,15.119999999999994,0.0,31.998,11,15,0,2,0.38267878917779125,0.043793971377511544,0.0,0.09267986085566236,4,0,1,1,train
butoxycarboxim,CNC(=O)O/N=C(\C)C(C)S(C)(=O)=O,-0.0267,train,TOX21698,0,test,0,1,0,0,0,0,0,0,0,82,C7H14N2O4S,222.067427928,84.07699999999998,14.111999999999995,28.014,63.996,7,14,2,4,0.3782719804198572,0.0634914921760413,0.12603817048041535,0.28792527872009216,5,1,0,1,train
tebutam,CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,-2.4704,train,TOX21691,0,train,0,1,0,0,0,0,0,0,0,94,C15H23NO,233.177964356,180.16499999999996,23.183999999999987,14.007,15.999,15,23,1,1,0.7720640226264703,0.09935077457093267,0.06002442630327185,0.06856077649932507,1,0,0,0,train
imazalil base,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,-3.2178,train,TOX4151,0,train,0,0,1,0,0,2,0,0,0,100,C14H14Cl2N2O,296.04831842799996,168.15399999999997,14.111999999999995,28.014,15.999,14,14,2,1,0.5658226357319512,0.04748557295960426,0.09426451536921444,0.05383515318740851,3,0,0,1,train
fenbufen,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,-5.0609,train,TOX3043,0,train,1,2,0,1,0,0,0,0,1,96,C16H14O3,254.094294308,192.17599999999996,14.111999999999995,0.0,47.997,16,14,0,3,0.7557504375012287,0.055496785103328915,0.0,0.1887527773954421,3,1,0,0,train
1-hexadecanol,CCCCCCCCCCCCCCCCO,-6.7697,train,TOX7991,0,train,0,0,0,1,0,0,0,0,0,104,C16H34O,242.26096570800001,192.17599999999996,34.271999999999984,0.0,15.999,16,34,0,1,0.7926515898320047,0.141358729949226,0.0,0.06598968021876948,1,1,1,0,train
rovral (iprodione),CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,-4.3757,train,TOX4154,0,train,0,3,0,0,0,2,0,0,0,112,C13H13Cl2N3O3,329.03339663599996,156.14299999999997,13.103999999999996,42.021,47.997,13,13,3,3,0.47291554982115314,0.03968852503702625,0.12727041442161788,0.14537012638905292,3,1,0,0,train
ribavirin,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,-0.2355,train,TOX3557,0,train,0,1,1,3,0,0,0,1,0,94,C8H12N4O5,244.080769484,96.08799999999998,12.095999999999997,56.028,79.995,8,12,4,5,0.39346947466698323,0.049531749704144416,0.22942831286572454,0.32757046276314766,8,4,0,4,train
labetalol,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,-3.4482,train,TOX24654,0,train,0,1,0,2,0,0,1,1,0,128,C19H24N2O3,328.178692628,228.20899999999995,24.191999999999986,28.014,47.997,19,24,2,3,0.694886301353178,0.07366356893170767,0.08530138971779348,0.1461487399973204,4,4,0,2,train
amikacin,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,-0.5004,train,TOX2586,0,train,0,1,4,8,0,0,4,4,0,234,C22H43N5O13,585.2857364359998,264.24199999999996,43.34400000000001,70.035,207.98699999999997,22,43,5,13,0.4512267591972785,0.07401538230352044,0.11959365309217083,0.3551642054070298,17,13,3,16,train
"acetamide, 2,2-dichloro-n,n-di-2-propenyl-",C=CCN(CC=C)C(=O)C(Cl)Cl,-1.6193,train,TOX7997,0,train,0,1,0,0,0,2,0,0,0,68,C8H11Cl2NO,207.021769332,96.08799999999998,11.087999999999997,14.007,15.999,8,11,1,1,0.4617661758486793,0.05328514859098073,0.06731286763292453,0.0768857406481873,1,0,0,0,train
etrimfos,CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,-3.8638,train,TOX21964,0,test,0,0,1,0,0,0,0,0,0,102,C10H17N2O4PS,292.06466465400007,120.10999999999997,17.135999999999992,28.014,63.996,10,17,2,4,0.41091766251449713,0.058625302346585806,0.09584087417934498,0.21894169286718645,7,0,0,0,train
cyphenothrin,CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,-7.5746,train,TOX12536,0,train,0,1,2,0,0,0,0,0,0,144,C24H25NO3,375.18344366,288.264,25.199999999999985,14.007,47.997,24,25,1,3,0.7677458531752371,0.06711623893381055,0.03730544280737639,0.12783246508357568,4,0,1,3,train
fenpropathrin,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,-6.0248,train,TOX4002,0,test,0,1,2,0,0,0,0,0,0,134,C22H23NO3,349.167793596,264.24199999999996,23.183999999999987,14.007,47.997,22,23,1,3,0.7562086827118447,0.06634805254271237,0.04008528174455541,0.13735798300088714,4,0,1,1,train
pendimethalin,CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],-5.9721,train,TOX4245,0,train,0,0,0,0,0,0,1,0,0,110,C13H19N3O4,281.137556088,156.14299999999997,19.15199999999999,42.021,63.996,13,19,3,4,0.5550527528153792,0.06808099192355815,0.14937507109543852,0.22749118416562394,5,1,0,0,train
methoprene,COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,-5.3459,train,TOX12627,0,train,0,1,2,0,0,0,0,0,0,128,C19H34O3,310.25079494799996,228.20899999999995,34.271999999999984,0.0,47.997,19,34,0,3,0.7350247038437503,0.11038463272760059,0.0,0.1545906634286487,3,0,1,1,train
metamitron,Cc1nnc(-c2ccccc2)c(=O)n1N,-2.0506,train,TOX27568,0,train,0,0,0,0,0,0,1,1,0,76,C10H10N4O,202.08546094,120.10999999999997,10.079999999999998,56.028,15.999,10,10,4,1,0.593965888130078,0.04984744111523759,0.27706869353219565,0.07911797722248873,5,1,0,0,train
bupirimate,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,-4.1579,train,TOX21688,0,train,0,0,0,0,0,0,1,0,0,120,C13H24N4O3S,316.156911628,156.14299999999997,24.191999999999986,56.028,47.997,13,24,4,3,0.49345662664690415,0.0764536528172374,0.17706453621214366,0.1516842747300325,6,1,0,0,train
isazofos,CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,-3.6577,train,TOX14676,0,train,0,0,0,0,0,1,0,0,0,104,C9H17ClN3O3PS,313.04167671400006,108.09899999999998,17.135999999999992,42.021,47.997,9,17,3,3,0.3445419398432494,0.05461725530443316,0.13393275473550345,0.15297994881225954,7,0,0,0,train
bifenox,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],-5.9343,train,TOX20320,0,valid,0,1,2,0,0,2,0,0,0,114,C14H9Cl2NO5,340.985777748,168.15399999999997,9.072,14.007,79.995,14,9,1,5,0.49148579211653887,0.026515926508327136,0.04094009949318102,0.23381189826208437,5,0,0,0,train
kinoprene,C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C,-4.7239,train,TOX12624,0,valid,0,1,1,0,0,0,0,0,0,112,C18H28O2,276.208930136,216.19799999999995,28.223999999999982,0.0,31.998,18,28,0,2,0.7821358801823312,0.10210549164315168,0.0,0.11575862817451706,2,0,0,1,train
triadimefon,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,-3.6137,train,TOX3897,0,train,0,1,1,0,0,1,0,0,1,106,C14H16ClN3O2,293.093104432,168.15399999999997,16.127999999999993,42.021,31.998,14,16,3,2,0.5724313541262416,0.054903082170795946,0.14304826487469105,0.10892787842888947,5,0,0,1,train
terfenadine,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,-6.69,train,TOX3642,0,train,0,0,0,2,0,0,0,0,0,186,C32H41NO2,471.31372955200004,384.3520000000002,41.328,14.007,31.998,32,41,1,2,0.81484889279922,0.08761779577472252,0.02969566553950199,0.06783764588655564,3,2,1,1,train
metolachlor,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,-2.7287,train,TOX2448,0,train,0,1,1,0,0,1,0,0,0,106,C15H22ClNO2,283.13390662399996,180.16499999999996,22.175999999999988,14.007,31.998,15,22,1,2,0.6348331037107248,0.07813981021779495,0.04935535361294437,0.11274881165895582,2,0,0,1,train
hexazinone,CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,-0.8834,train,TOX4145,0,valid,0,0,0,0,0,0,0,0,0,100,C12H20N4O2,252.15862588,144.13199999999998,20.15999999999999,56.028,31.998,12,20,4,2,0.571231541150453,0.07989917485078352,0.2220531234394693,0.12681616055929426,6,0,0,0,train
pipemidic acid,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,-2.974,train,TOX3479,0,test,1,1,0,1,0,0,1,0,0,116,C14H17N5O3,303.133139404,168.15399999999997,17.135999999999992,70.035,47.997,14,17,5,3,0.5543745590494588,0.056494418472778064,0.23089324216509183,0.158237780312671,8,2,0,0,train
deltamethrin,CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,-8.4024,train,TOX381,0,train,0,1,2,0,0,2,0,0,0,144,C22H19Br2NO3,502.97316766800003,264.24199999999996,19.15199999999999,14.007,47.997,22,19,1,3,0.5230381270214526,0.037909288488260216,0.02772532392726927,0.0950048099191221,4,0,2,3,train
pyrimethanil,Cc1cc(C)nc(Nc2ccccc2)n1,-3.2166,train,TOX14877,0,valid,0,0,0,0,0,0,1,0,0,76,C12H13N3,199.110947416,144.13199999999998,13.103999999999996,42.021,0.0,12,13,3,0,0.7233472349779428,0.06576431442810036,0.21088845059395653,0.0,3,1,0,0,train
cefaclor (panoral),N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,-1.5656,train,TOX2748,0,train,1,3,0,1,0,1,1,1,0,126,C15H14ClN3O4S,367.039354608,180.16499999999996,14.111999999999995,42.021,63.996,15,14,3,4,0.48982637963753406,0.03836721821355357,0.11424524351982251,0.1739901145687766,6,3,0,3,train
chlorethoxyfos,CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,-5.5263,train,TOX12344,0,train,0,0,0,0,0,4,0,0,0,92,C6H11Cl4O3PS,333.892062562,72.06599999999999,11.087999999999997,0.0,47.997,6,11,0,3,0.2144795895286961,0.03299960714753396,0.0,0.14284651373197943,4,0,0,1,train
triadimenol,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,-3.3918,train,TOX12493,0,train,0,0,1,1,0,1,0,0,0,108,C14H18ClN3O2,295.108754496,168.15399999999997,18.14399999999999,42.021,31.998,14,18,3,2,0.5685296007032491,0.06134496399229128,0.1420732325793691,0.1081854143422254,5,1,0,2,train
dimethipin,CC1=C(C)S(=O)(=O)CCS1(=O)=O,-1.66,train,TOX4052,0,train,0,0,0,0,0,0,0,0,0,70,C6H10O4S2,210.0020508,72.06599999999999,10.079999999999998,0.0,63.996,6,10,0,4,0.3427209952633682,0.04793699708953947,0.0,0.30434286366489766,4,0,0,0,train
triclopyr,O=C(O)COc1nc(Cl)c(Cl)cc1Cl,-2.7656,train,TOX12497,0,test,1,1,1,1,0,3,0,0,0,76,C7H4Cl3NO3,254.925676028,84.07699999999998,4.032,14.007,47.997,7,4,1,3,0.3278213606163635,0.01572101437973736,0.054614148912941765,0.18714323590879317,4,1,0,0,train
mepronil,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,-4.3265,train,TOX17565,0,train,0,1,1,0,0,0,0,0,0,104,C17H19NO2,269.141578848,204.18699999999995,19.15199999999999,14.007,31.998,17,19,1,2,0.7580900261375786,0.07110609480812638,0.052004128549364384,0.11879975050493051,2,1,0,0,train
flurprimidol,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,-3.4377,train,TOX4108,0,train,0,0,1,1,0,3,0,0,0,118,C15H15F3N2O2,312.1085623800001,180.16499999999996,15.119999999999994,28.014,31.998,15,15,2,2,0.5769138399761761,0.04841638087552955,0.08970479456660616,0.10246212667031714,4,1,0,1,train
t-butylphenyl diphenyl phosphate,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,-5.0774,train,TOX4701,0,train,0,0,0,0,0,0,0,0,0,140,C22H23O4P,382.133395846,264.24199999999996,23.183999999999987,0.0,63.996,22,23,0,4,0.691016642433498,0.06062824924946909,0.0,0.1673553070638814,4,0,1,0,train
tolclofos-methyl,COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,-5.4374,train,TOX14776,0,test,0,0,0,0,0,2,0,0,0,90,C9H11Cl2O3PS,299.95435720200004,108.09899999999998,11.087999999999997,0.0,47.997,9,11,0,3,0.3589766579993424,0.036821184135808,0.0,0.1593891030813832,4,0,0,0,train
thiodicarb,CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC,-4.0055,train,TOX12578,0,test,0,2,0,0,0,0,0,0,0,120,C10H18N4O4S3,354.04901805599997,120.10999999999997,18.14399999999999,56.028,63.996,10,18,4,4,0.3388353047712275,0.05118497851776829,0.15805731792292346,0.1805353772719963,9,0,0,0,train
iopamidol,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,-0.7443,train,TOX3158,0,test,0,3,0,5,0,3,0,0,0,174,C17H22I3N3O8,776.8541086639999,204.18699999999995,22.175999999999988,42.021,127.99199999999999,17,22,3,8,0.2627591727063086,0.02853730851589522,0.05407495676165376,0.16470721462691482,8,8,1,1,train
azaconazol,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,-3.0031,train,TOX21613,0,train,0,0,2,0,0,2,0,0,0,100,C12H11Cl2N3O2,299.022831952,144.13199999999998,11.087999999999997,42.021,31.998,12,11,3,2,0.48020789951523424,0.036942144630095444,0.1400023322061004,0.10660847257159041,5,0,0,0,train
triflumuron,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,-7.1568,train,TOX14355,0,valid,0,2,1,0,0,4,0,0,0,126,C15H10ClF3N2O3,358.03320451999997,180.16499999999996,10.079999999999998,28.014,47.997,15,10,2,3,0.5022678929364961,0.028101242532122667,0.07809803653719093,0.13380707716411627,3,2,0,0,train
fenpropimorph,CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@H](C)O[C@H](C)C1,-4.8487,train,TOX14601,0,train,0,0,1,0,0,0,0,0,0,124,C20H33NO,303.256214676,240.21999999999994,33.26399999999998,14.007,15.999,20,33,1,1,0.7915252561863649,0.10960492932221812,0.04615308576888859,0.05271672872252792,2,0,0,3,train
prochloraz,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,-4.0445,train,TOX4270,0,train,0,1,1,0,0,3,0,0,0,124,C15H16Cl3N3O2,375.030809792,180.16499999999996,16.127999999999993,42.021,31.998,15,16,3,2,0.4783086566260741,0.04281720652771249,0.11155889357025095,0.0849494651831439,4,0,0,0,train
buprofezin,CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,-5.5307,train,TOX14401,0,train,0,1,0,0,0,0,0,0,0,114,C16H23N3OS,305.156183356,192.17599999999996,23.183999999999987,42.021,15.999,16,23,3,1,0.6291631608756998,0.07590187495703012,0.13757214835961717,0.05237897245676008,3,0,0,0,train
fluroxypyr,Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,-3.4475,train,TOX14627,0,test,1,1,1,1,0,3,1,1,0,82,C7H5Cl2FN2O3,253.9661256,84.07699999999998,5.04,28.014,47.997,7,5,2,3,0.3296723548417453,0.019762225916747703,0.10984503905392265,0.18819991216788481,5,2,0,0,train
fluazifop - butyl,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,-5.5836,train,TOX14612,0,train,0,1,3,0,0,3,0,0,0,146,C19H20F3NO4,383.13444278000003,228.20899999999995,20.15999999999999,14.007,63.996,19,20,1,4,0.595277098125551,0.052586823035949956,0.036536886421852745,0.16693186145876265,5,0,1,1,train
fenoxaprop-ethyl,CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,-5.6042,train,TOX14598,0,train,0,1,3,0,0,1,0,0,0,130,C18H16ClNO5,361.071700292,216.19799999999995,16.127999999999993,14.007,79.995,18,16,1,5,0.597593571801725,0.04457945552696241,0.03871679275583846,0.2211144311061111,6,0,0,1,train
"cyclopropanecarboxylic acid, 3-(2,2-dichloroethe",CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,-6.5587,train,TOX3998,0,train,0,1,2,0,0,2,0,0,0,144,C22H19Cl2NO3,415.074198828,264.24199999999996,19.15199999999999,14.007,47.997,22,19,1,3,0.6347332718398091,0.046004842615012066,0.033646085552865204,0.11529315115876855,4,0,1,3,train
ketanserin,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,-4.5971,train,TOX3188,0,train,0,1,0,0,0,1,0,0,1,150,C22H22FN3O3,395.16451978399994,264.24199999999996,22.175999999999988,42.021,47.997,22,22,3,3,0.6682328783058611,0.05608015496897075,0.1062655209213168,0.12137803021490308,5,1,0,0,train
sulfometuron (ph 5-7),COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,-3.1742,train,TOX14936,0,train,0,2,1,0,0,0,0,0,0,132,C15H16N4O5S,364.08414061200006,180.16499999999996,16.127999999999993,56.028,79.995,15,16,4,5,0.4944385440594098,0.0442611208536073,0.15376128963206293,0.2195354887577082,7,2,0,0,train
flutriafol (pp450),OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,-3.3651,train,TOX20727,0,train,0,0,0,1,0,2,0,0,0,112,C16H13F2N3O,301.102668476,192.17599999999996,13.103999999999996,42.021,15.999,16,13,3,1,0.6378312357283202,0.043492114067229554,0.13946750039827943,0.05310060538473794,4,1,0,1,train
oxadixyl,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,-1.913,train,TOX12631,0,test,0,2,2,0,0,0,0,0,0,108,C14H18N2O4,278.126657056,168.15399999999997,18.14399999999999,28.014,63.996,14,18,2,4,0.6042011009385284,0.0651939577734021,0.10065826350661856,0.22994667778145078,4,0,0,0,train
fluazifop-p-butyl,CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,-5.2826,train,TOX14855,0,train,0,1,3,0,0,3,0,0,0,146,C19H20F3NO4,383.13444278000003,228.20899999999995,20.15999999999999,14.007,63.996,19,20,1,4,0.595277098125551,0.052586823035949956,0.036536886421852745,0.16693186145876265,5,0,1,1,train
harmony,COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,-2.2379,train,TOX4124,0,train,0,2,2,0,0,0,0,0,0,134,C12H13N5O6S2,387.0307251360001,144.13199999999998,13.103999999999996,70.035,95.994,12,13,5,6,0.3720505215552955,0.0338255906700843,0.18078260398194101,0.24779103714774678,10,2,0,0,train
tetrafluthrin,Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F,-7.3209,train,TOX12577,0,valid,0,1,1,0,0,8,0,0,0,150,C17H14ClF7O2,418.057054908,204.18699999999995,14.111999999999995,0.0,31.998,17,14,0,2,0.48762704902372833,0.033701425241679704,0.0,0.07641568912154674,2,0,1,2,train
simvastatin,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,-7.1447,train,TOX3581,0,test,0,2,2,1,0,0,0,0,0,168,C25H38O5,418.2719243159999,300.27500000000003,38.303999999999995,0.0,79.995,25,38,0,5,0.7173761389861766,0.09151070061685622,0.0,0.19111316039696674,5,1,0,7,train
etofenprox,CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,-8.5758,train,TOX12610,0,train,0,0,3,0,0,0,0,0,0,146,C25H28O3,376.20384475599997,300.27500000000003,28.223999999999982,0.0,47.997,25,28,0,3,0.797551634014704,0.07496493986655896,0.0,0.12748342611873698,3,0,1,0,train
imazethapyr,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,-2.3153,train,TOX4287,0,train,1,2,0,1,0,0,0,0,0,112,C15H19N3O3,289.142641468,180.16499999999996,19.15199999999999,42.021,47.997,15,19,3,3,0.6226865052620664,0.0661931670900513,0.14523303437192184,0.1658872932759604,5,2,0,1,train
clomazone,CC1(C)CON(Cc2ccccc2Cl)C1=O,-2.3383,train,TOX12355,0,train,0,1,0,0,0,1,0,0,0,86,C12H14ClNO2,239.071306368,144.13199999999998,14.111999999999995,14.007,31.998,12,14,1,2,0.6012966099573637,0.058873100766785404,0.05843505686227065,0.13349075101584468,2,0,0,0,train
triasulfuron,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,-4.0989,train,TOX4345,0,test,0,1,2,0,0,1,0,0,0,140,C14H16ClN5O5S,401.056067292,168.15399999999997,16.127999999999993,70.035,79.995,14,16,5,5,0.41846841466085305,0.04013617631248877,0.17428925521113292,0.1990757331422086,8,2,0,0,train
isoxaben,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,-5.3694,train,TOX4159,0,train,0,1,2,0,0,0,0,0,0,130,C18H24N2O4,332.173607248,216.19799999999995,24.191999999999986,28.014,63.996,18,24,2,4,0.6504151624548734,0.07277978339350176,0.08427797833935018,0.19252707581227435,5,1,0,0,train
bensulfuron-methyl (ph7),COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,-3.534,train,TOX4164,0,train,0,2,3,0,0,0,0,0,0,150,C16H18N4O7S,410.089619916,192.17599999999996,18.14399999999999,56.028,111.993,16,18,4,7,0.4682559794156057,0.04420966452895651,0.13651780667043523,0.272882107561256,9,2,0,0,train
teflubenzuron,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,-7.3023,train,TOX22440,0,train,0,2,0,0,0,6,0,0,0,126,C14H6Cl2F4N2O2,379.974245672,168.15399999999997,6.048,28.014,31.998,14,6,2,2,0.44121937908016523,0.015869350742039084,0.07350595100652825,0.08395957093977621,2,2,0,0,train
diflufenican,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,-6.8969,train,TOX21494,0,train,0,1,1,0,0,5,0,0,0,144,C19H11F5N2O2,394.074068692,228.20899999999995,11.087999999999997,28.014,31.998,19,11,2,2,0.5787714399478566,0.02812079158202277,0.07104760600458027,0.0811516133695495,3,1,1,0,train
flusilazole,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,-3.7665,train,TOX4235,0,test,0,0,0,0,0,2,0,0,0,112,C16H15F2N3Si,315.10033045,192.17599999999996,15.119999999999994,42.021,0.0,16,15,3,0,0.6093107460708498,0.0479392769159065,0.1332312404287902,0.0,3,0,0,0,train
"carbamic acid, (3,4-diethoxyphenyl)-, 1-methylet",CCOc1ccc(NC(=O)OC(C)C)cc1OCC,-4.0022,train,TOX17527,0,valid,0,1,3,0,0,0,0,0,0,106,C14H21NO4,267.147058152,168.15399999999997,21.16799999999999,14.007,63.996,14,21,1,4,0.6290245955297857,0.0791845132329561,0.052396895165061255,0.23939399607219677,4,1,0,0,train
flumiclorac-pentyl,CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl,-6.3508,train,TOX12554,0,train,0,3,2,0,0,2,0,0,0,156,C21H23ClFNO5,423.12487873599997,252.23099999999994,23.183999999999987,14.007,79.995,21,23,1,5,0.5950696915077331,0.054696273368123986,0.03304566515990826,0.1887262072154538,5,0,0,0,train
dimethenamid,COCC(C)N(C(=O)CCl)c1c(C)csc1C,-2.3614,train,TOX12376,0,test,0,1,1,0,0,1,0,0,0,96,C12H18ClNO2S,275.074677496,144.13199999999998,18.14399999999999,14.007,31.998,12,18,1,2,0.5225941892886536,0.06578656350049487,0.05078661788753484,0.11601843358073392,3,0,0,1,train
quinmerac,Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,-2.9973,train,TOX22364,0,train,1,1,0,1,0,1,0,0,0,76,C11H8ClNO2,221.024356176,132.12099999999998,8.064,14.007,31.998,11,8,1,2,0.5960982300365902,0.0363828318512202,0.06319622094990593,0.14436729335011708,3,1,0,0,train
tebupirimfos,CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,-4.7626,train,TOX12482,0,train,0,0,0,0,0,0,0,0,0,114,C13H23N2O3PS,318.116700226,156.14299999999997,23.183999999999987,28.014,47.997,13,23,2,3,0.4904312156266586,0.07281887310406773,0.08798947166741523,0.15075428969875523,6,0,0,1,train
pyridaben,CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,-7.483,train,TOX12573,0,train,0,0,0,0,0,1,0,0,0,130,C19H25ClN2OS,364.1376121,228.20899999999995,25.199999999999985,28.014,15.999,19,25,2,1,0.6253295044143997,0.06905206854787878,0.07676288286905862,0.04383984304355211,4,0,1,0,train
fosthiazate,CCOP(=O)(SC(C)CC)N1CCSC1=O,-1.4589,train,TOX14930,0,train,0,1,0,0,0,0,0,0,0,94,C9H18NO3PS2,283.04657206599995,108.09899999999998,18.14399999999999,14.007,47.997,9,18,1,3,0.38149670907518823,0.06403275043673128,0.04943269044131919,0.1693882232535159,5,0,0,2,train
flumetsulam,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,-3.8248,train,TOX12615,0,valid,0,0,0,0,0,2,1,0,0,114,C12H9F2N5O2S,325.0445019680001,144.13199999999998,9.072,70.035,31.998,12,9,5,2,0.4430740854595756,0.027888103289271434,0.21529357516138944,0.09836458653550567,6,1,0,0,train
tribenuron-methyl,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,-3.8981,train,TOX4101,0,valid,0,2,2,0,0,0,0,0,0,144,C15H17N5O6S,395.0899542640001,180.16499999999996,17.135999999999992,70.035,95.994,15,17,5,6,0.455655960970872,0.04333872032412989,0.17712577485413386,0.24277877677372353,9,1,0,0,train
fenchlorazole-ethyl,CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,-5.6516,train,TOX21268,0,train,0,1,1,0,0,5,0,0,0,118,C12H8Cl5N3O2,400.905914896,144.13199999999998,8.064,42.021,31.998,12,8,3,2,0.35722216714583116,0.019986120749479523,0.10414642609299096,0.07930504609893922,5,0,0,0,train
flumioxazin,C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21,-5.2966,train,TOX12555,0,train,0,3,1,0,0,1,0,0,0,132,C19H15FN2O4,354.10158518000003,228.20899999999995,15.119999999999994,28.014,63.996,19,15,2,4,0.6440450757329881,0.04267124234838582,0.0790603295732593,0.18060772654281085,4,0,0,0,train
clodinafop-propargyl,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,-4.9417,train,TOX12354,0,train,0,1,3,0,0,2,0,0,0,124,C17H13ClFNO4,349.05171379600006,204.18699999999995,13.103999999999996,14.007,63.996,17,13,1,4,0.583816780797438,0.03746729760253898,0.04004917868732934,0.18297902757723486,5,0,0,1,train
tebuconazole,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,-3.932,train,TOX12113,0,train,0,0,0,1,0,1,0,0,0,114,C16H22ClN3O,307.14514000400004,192.17599999999996,22.175999999999988,42.021,15.999,16,22,3,1,0.6243027694306829,0.07204093234792493,0.1365093803297328,0.05197433606757086,4,1,0,1,train
thiazopyr,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,-5.2002,train,TOX12488,0,train,0,1,1,0,0,5,0,0,0,144,C16H17F5N2O2S,396.09308988400005,192.17599999999996,17.135999999999992,28.014,31.998,16,17,2,2,0.48482646746438374,0.04323113368198775,0.07067442687717118,0.08072536271920196,5,0,0,0,train
Spiroxamine,CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,-2.8014,train,TOX14212,0,train,0,0,2,0,0,0,0,0,0,124,C18H35NO2,297.26677936,216.19799999999995,35.27999999999999,14.007,31.998,18,35,1,2,0.7267574953862906,0.11859501215195484,0.04708504351509161,0.10756244894666248,3,0,0,1,train
transfluthrin,CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F,-6.8137,train,TOX26812,0,train,0,1,1,0,0,6,0,0,0,126,C15H12Cl2F4O2,370.015047864,180.16499999999996,12.095999999999997,0.0,31.998,15,12,0,2,0.48541452808380264,0.03258998213693934,0.0,0.08621149540490951,2,0,0,2,train
fipronil,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,-5.3619,train,TOX14609,0,train,0,0,0,0,0,8,1,1,0,140,C12H4Cl2F6N4OS,435.938706428,144.13199999999998,4.032,56.028,15.999,12,4,4,1,0.3297068296610789,0.009223336505380278,0.12816594685601346,0.03659825415416148,5,1,0,1,train
nitenpyram,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,0.4918,train,TOX21080,0,test,0,0,0,0,0,1,1,0,0,98,C11H15ClN4O2,270.0883534,132.12099999999998,15.119999999999994,56.028,31.998,11,15,4,2,0.4880356087470448,0.055851063829787204,0.206959219858156,0.11819592198581559,5,1,0,0,train
pymetrozine,CC1=NNC(=O)N(/N=C/c2cccnc2)C1,-2.8745,train,TOX12637,0,train,0,1,0,0,0,0,0,0,0,82,C10H11N5O,217.096359972,120.10999999999997,11.087999999999997,70.035,15.999,10,11,5,1,0.5529111733077998,0.051042203726891056,0.32239725270678354,0.07364937025852546,4,1,0,0,train
"quinoline, 5,7-dichloro-4-(4-fluorophenoxy)-",Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,-6.4243,train,TOX14881,0,train,0,0,1,0,0,3,0,0,0,100,C15H8Cl2FNO,306.996697456,180.16499999999996,8.064,14.007,15.999,15,8,1,1,0.5846874300234634,0.026170007691334107,0.04545675815135377,0.05192137314653452,2,0,1,0,train
ipconazole,CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,-4.6828,train,TOX14674,0,test,0,0,0,1,0,1,0,0,0,124,C18H24ClN3O,333.16079006800004,216.19799999999995,24.191999999999986,42.021,15.999,18,24,3,1,0.6475650191845156,0.07246085969394626,0.12586300368714112,0.04792085376337,4,1,0,3,train
azoxystrobin,CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,-4.8276,train,TOX12520,0,train,0,1,4,0,0,0,0,0,0,150,C22H17N3O5,403.11682064400014,264.24199999999996,17.135999999999992,42.021,79.995,22,17,3,5,0.6550469268258821,0.0424795609255467,0.10416862918139583,0.19830488306717498,8,0,0,0,train
acetamiprid,CC(=NC#N)N(C)Cc1ccc(Cl)nc1,-1.7244,train,TOX14300,0,train,0,0,0,0,0,1,0,0,0,78,C10H11ClN4,222.06722403199998,120.10999999999997,11.087999999999997,56.028,0.0,10,11,4,0,0.539386291477867,0.0497936491541636,0.2516088180744479,0.0,3,0,0,0,train
isoxaflutole,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,-4.7631,train,TOX14723,0,valid,0,1,0,0,0,3,0,0,1,128,C15H12F3NO4S,359.043913524,180.16499999999996,12.095999999999997,14.007,63.996,15,12,1,4,0.501398455437278,0.03366311834690042,0.038981423502400324,0.17810060530160712,5,0,0,0,train
Kresoxim-methy,CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C,-5.195,train,TOX12558,0,train,0,1,2,0,0,0,0,0,0,120,C18H19NO4,313.131408088,216.19799999999995,19.15199999999999,14.007,63.996,18,19,1,4,0.6899503116293763,0.06111956802711316,0.04470038582684704,0.20422973451666332,5,0,0,0,train
etoxazole,CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,-6.6782,train,TOX14586,0,train,0,0,2,0,0,2,0,0,0,138,C21H23F2NO2,359.16968541600005,252.23099999999994,23.183999999999987,14.007,31.998,21,23,1,2,0.7017801099561509,0.0645046408618425,0.03897155385402987,0.08902775613773455,3,0,1,1,train
"2,3-dimethylbutane",CC(C)C(C)C,-3.5832,train,TOX5112,0,train,0,0,0,0,0,0,0,0,0,38,C6H14,86.109550448,72.06599999999999,14.111999999999995,0.0,0.0,6,14,0,0,0.8362459096289075,0.16375409037109234,0.0,0.0,0,0,0,0,train
methylcyclopentane,CC1CCCC1,-3.3019,train,TOX5590,0,valid,0,0,0,0,0,0,0,0,0,36,C6H12,84.093900384,72.06599999999999,12.095999999999997,0.0,0.0,6,12,0,0,0.8562771797248162,0.14372282027518352,0.0,0.0,0,0,0,0,train
n-heptane,CCCCCCC,-4.4694,train,TOX4127,0,valid,0,0,0,0,0,0,0,0,0,44,C7H16,100.12520051199999,84.07699999999998,16.127999999999993,0.0,0.0,7,16,0,0,0.8390499476074047,0.1609500523925951,0.0,0.0,0,0,0,0,train
benzo(a)pyrene,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,-8.1924,train,TOX139,0,train,0,0,0,0,0,0,0,0,0,92,C20H12,252.093900384,240.21999999999994,12.095999999999997,0.0,0.0,20,12,0,0,0.9520601150937712,0.04793988490622869,0.0,0.0,0,0,1,0,train
"dibenz(a,h)anthracene",c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,-8.6679,train,TOX409,1,test,0,0,0,0,0,0,0,0,0,102,C22H14,278.109550448,264.24199999999996,14.111999999999995,0.0,0.0,22,14,0,0,0.9493019679975857,0.05069803200241418,0.0,0.0,0,0,1,0,train
benz(a)anthracene,c1ccc2cc3c(ccc4ccccc43)cc2c1,-7.3854,train,TOX3902,1,train,0,0,0,0,0,0,0,0,0,84,C18H12,228.093900384,216.19799999999995,12.095999999999997,0.0,0.0,18,12,0,0,0.9470156902940943,0.05298430970590553,0.0,0.0,0,0,1,0,train
benzo[ghi]perylene,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-9.0265,train,TOX3908,0,test,0,0,0,0,0,0,0,0,0,100,C22H12,276.093900384,264.24199999999996,12.095999999999997,0.0,0.0,22,12,0,0,0.956227518473753,0.043772481526246826,0.0,0.0,0,0,1,0,train
"dibenzo[a,c]anthracene",c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,-8.2405,train,TOX29101,0,valid,0,0,0,0,0,0,0,0,0,102,C22H14,278.109550448,264.24199999999996,14.111999999999995,0.0,0.0,22,14,0,0,0.9493019679975857,0.05069803200241418,0.0,0.0,0,0,1,0,train
2-methylphenanthrene,Cc1ccc2c(ccc3ccccc32)c1,-5.8367,train,TOX5649,0,train,0,0,0,0,0,0,0,0,0,72,C15H12,192.093900384,180.16499999999996,12.095999999999997,0.0,0.0,15,12,0,0,0.9370855243653158,0.06291447563468408,0.0,0.0,0,0,0,0,train
n-butylbenzene,CCCCc1ccccc1,-4.0559,train,TOX2472,0,train,0,0,0,0,0,0,0,0,0,54,C10H14,134.109550448,120.10999999999997,14.111999999999995,0.0,0.0,10,14,0,0,0.8948607530807169,0.10513924691928296,0.0,0.0,0,0,0,0,train
o-diethylbenzene,CCc1ccccc1CC,-3.2759,train,TOX7866,0,train,0,0,0,0,0,0,0,0,0,54,C10H14,134.109550448,120.10999999999997,14.111999999999995,0.0,0.0,10,14,0,0,0.8948607530807169,0.10513924691928296,0.0,0.0,0,0,0,0,train
p-ethyltoluene,CCc1ccc(C)cc1,-3.1026,train,TOX9194,0,train,0,0,0,0,0,0,0,0,0,48,C9H12,120.093900384,108.09899999999998,12.095999999999997,0.0,0.0,9,12,0,0,0.8993635342568327,0.10063646574316736,0.0,0.0,0,0,0,0,train
"2,4,5-trichloronitrobenzene",O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl,-3.8866,train,TOX6203,0,train,0,0,0,0,0,3,0,0,0,64,C6H2Cl3NO2,224.915111344,72.06599999999999,2.016,14.007,31.998,6,2,1,2,0.3182480591399274,0.008902784769878911,0.061855806682387854,0.14130521183858405,2,0,0,0,train
2-chlorotoluene,Cc1ccccc1Cl,-2.5295,train,TOX3977,0,train,0,0,0,0,0,1,0,0,0,42,C7H7Cl,126.023627904,84.07699999999998,7.056,0.0,0.0,7,7,0,0,0.664188772850078,0.05574076122162008,0.0,0.0,0,0,0,0,train
p-bromotoluene,Cc1ccc(Br)cc1,-3.1917,train,TOX4661,0,test,0,0,0,0,0,1,0,0,0,42,C7H7Br,169.973112324,84.07699999999998,7.056,0.0,0.0,7,7,0,0,0.49157199904114296,0.04125423154054385,0.0,0.0,0,0,0,0,train
m-bromotoluene,Cc1cccc(Br)c1,-3.523,train,TOX4659,0,test,0,0,0,0,0,1,0,0,0,42,C7H7Br,169.973112324,84.07699999999998,7.056,0.0,0.0,7,7,0,0,0.491571999041143,0.041254231540543855,0.0,0.0,0,0,0,0,train
"2,3,4,5-tetrachloronitrobenzene",O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl,-4.5531,train,TOX6097,1,train,0,0,0,0,0,4,0,0,0,70,C6HCl4NO2,258.87613899200005,72.06599999999999,1.008,14.007,31.998,6,1,1,2,0.27623030307676383,0.0038636825340851166,0.05368908854655777,0.12264892234688052,2,0,0,0,train
"2,3,4-trichloronitrobenzene",O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl,-3.94,train,TOX6202,0,train,0,0,0,0,0,3,0,0,0,64,C6H2Cl3NO2,224.915111344,72.06599999999999,2.016,14.007,31.998,6,2,1,2,0.3182480591399274,0.008902784769878913,0.06185580668238786,0.14130521183858405,2,0,0,0,train
trimethylamine,CN(C)C,1.1777,train,TOX6238,0,train,0,0,0,0,0,0,0,0,0,26,C3H9N,59.073499287999994,36.033,9.072,14.007,0.0,3,9,1,0,0.6095716605765328,0.15347137637028013,0.2369569630531872,0.0,1,0,0,0,train
"n,n-diethylaniline",CCN(CC)c1ccccc1,-3.0278,train,TOX1800,0,train,0,0,0,0,0,0,0,0,0,60,C10H15N,149.12044948,120.10999999999997,15.119999999999994,14.007,0.0,10,15,1,0,0.8048272211314886,0.10131535745157029,0.09385742141694084,0.0,1,0,0,0,train
diphenylamine,c1ccc(Nc2ccccc2)cc1,-3.5042,train,TOX1975,0,train,0,0,0,0,0,0,1,0,0,64,C12H11N,169.089149352,144.13199999999998,11.087999999999997,14.007,0.0,12,11,1,0,0.8517080607704443,0.06552145934159441,0.08277047988796114,0.0,1,1,0,0,train
p-anisaldehyde,COc1ccc(C=O)cc1,-1.5016,train,TOX6997,0,train,0,1,1,0,0,0,0,0,0,52,C8H8O2,136.052429496,96.08799999999998,8.064,0.0,31.998,8,8,0,2,0.7057510099155343,0.05922879177377893,0.0,0.2350201983106868,2,0,0,0,train
"3,5-dichloroaniline",Nc1cc(Cl)cc(Cl)c1,-2.3153,train,TOX10307,0,train,0,0,0,0,0,2,1,1,0,48,C6H5Cl2N,160.97990452,72.06599999999999,5.04,14.007,0.0,6,5,1,0,0.4447996839876804,0.03110746270499139,0.08645282343428856,0.0,1,1,0,0,train
pentachlorophenol,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-4.2793,train,TOX1106,0,train,0,0,0,1,0,5,0,0,0,66,C6HCl5O,263.847003052,72.06599999999999,1.008,0.0,15.999,6,1,0,1,0.27058099107149564,0.003784664599118414,0.0,0.060070286628269354,1,1,0,0,train
o-ethylphenol,CCc1ccccc1O,-1.3594,train,TOX2479,0,train,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.7865299139702212,0.08251000679397875,0.0,0.13096007923580022,1,1,0,0,train
2-methoxyphenol,COc1ccccc1O,-0.8221,train,TOX3113,0,test,0,0,1,1,0,0,0,0,0,48,C7H8O2,124.052429496,84.07699999999998,8.064,0.0,31.998,7,8,0,2,0.677281112301533,0.06495944062703907,0.0,0.25775944707142806,2,1,0,0,train
p-phenylphenol,Oc1ccc(-c2ccccc2)cc1,-3.4812,train,TOX1152,1,train,0,0,0,1,0,0,0,0,0,64,C12H10O,170.07316494,144.13199999999998,10.079999999999998,0.0,15.999,12,10,0,1,0.8467842853869607,0.05922061441387453,0.0,0.09399510019916456,1,1,0,0,train
"2,4,5-trichlorophenol",Oc1cc(Cl)c(Cl)cc1Cl,-2.2163,train,TOX4359,0,train,0,0,0,1,0,3,0,0,0,54,C6H3Cl3O,195.924947756,72.06599999999999,3.024,0.0,15.999,6,3,0,1,0.3649872371459827,0.01531542482071229,0.0,0.08102892913577246,1,1,0,0,train
"2,4-dimethylphenol",Cc1ccc(O)c(C)c1,-1.1909999999999998,train,TOX1864,0,train,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.786529913970221,0.08251000679397873,0.0,0.1309600792358002,1,1,0,0,train
chloroacetic acid,O=C(O)CCl,0.9277,train,TOX901,0,train,1,1,0,1,0,1,0,0,0,30,C2H3ClO2,93.982157016,24.022,3.024,0.0,31.998,2,3,0,2,0.2542091283321163,0.03200101590526683,0.0,0.3386139242515635,2,1,0,0,train
naphthaleneacetic acid,O=C(O)Cc1cccc2ccccc12,-2.6468,train,TOX915,0,valid,1,1,0,1,0,0,0,0,0,70,C12H10O2,186.06807956,144.13199999999998,10.079999999999998,0.0,31.998,12,10,0,2,0.7740293217335265,0.054132431126147885,0.0,0.17183824714032545,2,1,0,0,train
2-ethylbutyric acid,CCC(CC)C(=O)O,-0.8098,train,TOX21418,0,train,1,1,0,1,0,0,0,0,0,48,C6H12O2,116.083729624,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.6204028925619834,0.10413223140495867,0.0,0.2754648760330579,2,1,0,0,train
pimelic acid,O=C(O)CCCCCC(=O)O,-0.5056,train,TOX1598,0,train,2,2,0,2,0,0,0,0,0,64,C7H12O4,160.073558864,84.07699999999998,12.095999999999997,0.0,63.996,7,12,0,4,0.5249267960716492,0.07552023175520853,0.0,0.3995529721731421,4,2,0,0,train
undecanoic acid,CCCCCCCCCCC(=O)O,-3.5525,train,TOX1690,0,train,1,1,0,1,0,0,0,0,0,78,C11H22O2,186.161979944,132.12099999999998,22.175999999999988,0.0,31.998,11,22,0,2,0.7092031455487264,0.11903701119192672,0.0,0.17175984325934676,2,1,0,0,train
p-chlorophenoxyacetic acid,O=C(O)COc1ccc(Cl)cc1,-2.29,train,TOX14282,0,test,1,1,1,1,0,1,0,0,0,64,C8H7ClO3,186.00837176399997,96.08799999999998,7.056,0.0,47.997,8,7,0,3,0.5149576084975936,0.037814720730570114,0.0,0.2572269204797582,3,1,0,0,train
trans-cinnamic acid,O=C(O)/C=C/c1ccccc1,-2.4335,train,TOX2489,0,test,1,1,0,1,0,0,0,0,0,56,C9H8O2,148.052429496,108.09899999999998,8.064,0.0,31.998,9,8,0,2,0.72960495677,0.054427278433595884,0.0,0.21596776479640392,2,1,0,0,train
tetradecanoic acid,CCCCCCCCCCCCCC(=O)O,-5.3293,train,TOX1666,0,train,1,1,0,1,0,0,0,0,0,96,C14H28O2,228.208930136,168.15399999999997,28.223999999999982,0.0,31.998,14,28,0,2,0.7363032893123621,0.12358566574421125,0.0,0.14011104494342666,2,1,0,0,train
"3,4-dichlorobenzoic acid",O=C(O)c1ccc(Cl)c(Cl)c1,-3.495,train,TOX4980,0,train,1,1,0,1,0,2,0,0,0,58,C7H4Cl2O2,189.958834728,84.07699999999998,4.032,0.0,31.998,7,4,0,2,0.44016375848764216,0.021108510939046036,0.0,0.16751739410406624,2,1,0,0,train
2-furoic acid,O=C(O)c1ccco1,-0.4802,train,TOX21420,0,test,1,1,0,1,0,0,0,0,0,42,C5H4O3,112.016043988,60.05499999999999,4.032,0.0,47.997,5,4,0,3,0.5358035045144713,0.03597302023482389,0.0,0.4282234752507049,3,1,0,0,train
m-toluic acid,Cc1cccc(C(=O)O)c1,-2.1428,train,TOX1617,0,train,1,1,0,1,0,0,0,0,0,52,C8H8O2,136.052429496,96.08799999999998,8.064,0.0,31.998,8,8,0,2,0.7057510099155342,0.05922879177377892,0.0,0.23502019831068674,2,1,0,0,train
o-toluic acid,Cc1ccccc1C(=O)O,-2.0621,train,TOX6161,0,train,1,1,0,1,0,0,0,0,0,52,C8H8O2,136.052429496,96.08799999999998,8.064,0.0,31.998,8,8,0,2,0.7057510099155342,0.05922879177377892,0.0,0.23502019831068674,2,1,0,0,train
m-chlorobenzoic acid,O=C(O)c1cccc(Cl)c1,-2.5415,train,TOX4770,0,test,1,1,0,1,0,1,0,0,0,52,C7H5ClO2,155.99780708,84.07699999999998,5.04,0.0,31.998,7,5,0,2,0.5369998978079812,0.03219048592304941,0.0,0.20437126360431254,2,1,0,0,train
cyclohexanol,OC1CCCCC1,-0.3774,train,TOX1894,0,train,0,0,0,1,0,0,0,0,0,42,C6H12O,100.088815004,72.06599999999999,12.095999999999997,0.0,15.999,6,12,0,1,0.7195016024201035,0.12076556743642732,0.0,0.159732830143469,1,1,0,0,train
3-phenylpropanol,OCCCc1ccccc1,-1.3798,train,TOX21638,0,train,0,0,0,1,0,0,0,0,0,54,C9H12O,136.088815004,108.09899999999998,12.095999999999997,0.0,15.999,9,12,0,1,0.7937133794440283,0.08881448521961319,0.0,0.11747213533635845,1,1,0,0,train
2-octanol,CCCCCCC(C)O,-2.0655,train,TOX7014,0,train,0,0,0,1,0,0,0,0,0,56,C8H18O,130.135765196,96.08799999999998,18.14399999999999,0.0,15.999,8,18,0,1,0.7378273990063808,0.13932166688422873,0.0,0.12285093410939024,1,1,0,1,train
p-methyl benzyl alcohol,Cc1ccc(CO)cc1,-1.1999,train,TOX5574,0,train,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.786529913970221,0.08251000679397873,0.0,0.1309600792358002,1,1,0,0,train
bromoethane,CCBr,-1.086,train,TOX199,0,train,0,0,0,0,0,1,0,0,0,20,C2H5Br,107.95746226,24.022,5.04,0.0,0.0,2,5,0,0,0.2204540865958189,0.046252959638786416,0.0,0.0,0,0,0,0,train
"1,1-dichloroethane",CC(Cl)Cl,-1.2913,train,TOX437,0,test,0,0,0,0,0,2,0,0,0,26,C2H4Cl2,97.969005488,24.022,4.032,0.0,0.0,2,4,0,0,0.24274454324979786,0.040743734842360546,0.0,0.0,0,0,0,0,train
trichlorofluoromethane,FC(Cl)(Cl)Cl,-2.0965,train,TOX1384,0,train,0,0,0,0,0,4,0,0,0,32,CCl3F,135.90496126,12.011,0.0,0.0,0.0,1,0,0,0,0.0874366664725409,0.0,0.0,0.0,0,0,0,0,train
pentachloroethane,ClC(Cl)C(Cl)(Cl)Cl,-2.6248,train,TOX1104,0,test,0,0,0,0,0,5,0,0,0,44,C2HCl5,199.852088432,24.022,1.008,0.0,0.0,2,1,0,0,0.11874737388467335,0.004982822116216416,0.0,0.0,0,0,0,0,train
"1,1,2-trichlorotrifluoroethane",FC(F)(Cl)C(F)(Cl)Cl,-3.0423,train,TOX1377,0,test,0,0,0,0,0,6,0,0,0,50,C2Cl3F3,185.9017677,24.022,0.0,0.0,0.0,2,0,0,0,0.12820280186791191,0.0,0.0,0.0,0,0,0,0,train
"1,1,2,2-tetrachloroethane",ClC(Cl)C(Cl)Cl,-1.7536,train,TOX1318,0,train,0,0,0,0,0,4,0,0,0,38,C2H2Cl4,165.891060784,24.022,2.016,0.0,0.0,2,2,0,0,0.14311587727137323,0.012010723860589812,0.0,0.0,0,0,0,0,train
1-bromopentane,CCCCCBr,-3.0753,train,TOX28474,0,train,0,0,0,0,0,1,0,0,0,38,C5H11Br,150.004412452,60.05499999999999,11.087999999999997,0.0,0.0,5,11,0,0,0.39759147814918533,0.07340761484835845,0.0,0.0,0,0,0,0,train
"1,3-dichloropropane",ClCCCCl,-1.6137,train,TOX2004,0,test,0,0,0,0,0,2,0,0,0,32,C3H6Cl2,111.98465555199999,36.033,6.048,0.0,0.0,3,6,0,0,0.3189127952773328,0.053528282014745056,0.0,0.0,0,0,0,0,train
fufural,O=Cc1ccco1,-0.0962,train,TOX647,0,train,0,1,0,0,0,0,0,0,0,36,C5H4O2,96.021129368,60.05499999999999,4.032,0.0,31.998,5,4,0,2,0.6250195139720041,0.04196284539730448,0.0,0.33301764063069167,2,0,0,0,train
"methacrylic acid, i-butyl ester",C=C(C)C(=O)OCC(C)C,-2.039,train,TOX5461,0,train,0,1,1,0,0,0,0,0,0,58,C8H14O2,142.099379688,96.08799999999998,14.111999999999995,0.0,31.998,8,14,0,2,0.6757338359189299,0.09924190213645759,0.0,0.22502426194461247,2,0,0,0,train
butyl benzoate,CCCCOC(=O)c1ccccc1,-3.4801,train,TOX20694,0,test,0,1,1,0,0,0,0,0,0,70,C11H14O2,178.099379688,132.12099999999998,14.111999999999995,0.0,31.998,11,14,0,2,0.7412907967749717,0.07917814521603983,0.0,0.17953105800898836,2,0,0,0,train
benzyl acetate,CC(=O)OCc1ccccc1,-1.6853,train,TOX151,0,train,0,1,1,0,0,0,0,0,0,58,C9H10O2,150.06807956,108.09899999999998,10.079999999999998,0.0,31.998,9,10,0,2,0.719810623464312,0.06712079745899838,0.0,0.21306857907668952,2,0,0,0,train
acetoacetic ester,CCOC(=O)CC(C)=O,-0.073,train,TOX7092,0,train,0,2,1,0,0,0,0,0,1,52,C6H10O3,130.06299418,72.06599999999999,10.079999999999998,0.0,47.997,6,10,0,3,0.5537447269541964,0.07745326294921738,0.0,0.3688020100965861,3,0,0,0,train
di-i-propyl phthalate,CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,-2.8773,train,TOX20731,0,train,0,2,2,0,0,0,0,0,0,98,C14H18O4,250.120509056,168.15399999999997,18.14399999999999,0.0,63.996,14,18,0,4,0.6718259327031411,0.07249075087696866,0.0,0.2556833164198902,4,0,0,0,train
3-pentanone,CCC(=O)CC,-0.253,train,TOX1820,0,train,0,1,0,0,0,0,0,0,1,36,C5H10O,86.07316494,60.05499999999999,10.079999999999998,0.0,15.999,5,10,0,1,0.6972275756379593,0.11702695799568112,0.0,0.1857454663663594,1,0,0,0,train
5-methyl-2-hexanone,CC(=O)CCC(C)C,-1.3252,train,TOX1914,0,train,0,1,0,0,0,0,0,0,1,48,C7H14O,114.104465068,84.07699999999998,14.111999999999995,0.0,15.999,7,14,0,1,0.736303289312362,0.12358566574421127,0.0,0.14011104494342666,1,0,0,0,train
3-methyl-2-butanone,CC(=O)C(C)C,-0.1513,train,TOX2062,0,train,0,1,0,0,0,0,0,0,1,36,C5H10O,86.07316494,60.05499999999999,10.079999999999998,0.0,15.999,5,10,0,1,0.6972275756379593,0.11702695799568112,0.0,0.1857454663663594,1,0,0,0,train
benzonitrile,N#Cc1ccccc1,-1.7123,train,TOX1491,0,train,0,0,0,0,0,0,0,0,0,38,C7H5N,103.04219916,84.07699999999998,5.04,14.007,0.0,7,5,1,0,0.8153000271517785,0.048873201194678265,0.13582677165354334,0.0,1,0,0,0,train
propionitrile,CCC#N,0.2718,train,TOX1879,0,test,0,0,0,0,0,0,0,0,0,22,C3H5N,55.042199159999996,36.033,5.04,14.007,0.0,3,5,1,0,0.6541938997821352,0.09150326797385623,0.25430283224400874,0.0,1,0,0,0,train
acrylonitrile,C=CC#N,0.1474,train,TOX29,0,train,0,0,0,0,0,0,0,0,0,20,C3H3N,53.026549096,36.033,3.024,14.007,0.0,3,3,1,0,0.6790479421076437,0.056987788331071924,0.2639642695612845,0.0,1,0,0,0,train
1-octene,C=CCCCCCC,-4.4373,train,TOX5804,0,train,0,0,0,0,0,0,0,0,0,48,C8H16,112.12520051199999,96.08799999999998,16.127999999999993,0.0,0.0,8,16,0,0,0.8562771797248163,0.14372282027518352,0.0,0.0,0,0,0,0,train
"1,5-hexadiene",C=CCCC=C,-2.6867,train,TOX29279,0,valid,0,0,0,0,0,0,0,0,0,34,C6H10,82.07825032,72.06599999999999,10.079999999999998,0.0,0.0,6,10,0,0,0.8772916514498575,0.12270834855014243,0.0,0.0,0,0,0,0,train
3-methylindole,Cc1c[nH]c2ccccc12,-2.4206,train,TOX1775,0,train,0,0,0,0,0,0,0,0,0,50,C9H9N,131.073499288,108.09899999999998,9.072,14.007,0.0,9,9,1,0,0.8240634862553172,0.06915793806888351,0.10677857567579932,0.0,0,1,0,0,train
2-methylfuran,Cc1ccco1,-1.4372,train,TOX5611,0,train,0,0,0,0,0,0,0,0,0,32,C5H6O,82.041864812,60.05499999999999,6.048,0.0,15.999,5,6,0,1,0.7314681737351099,0.07366446615185988,0.0,0.19486736011303013,1,0,0,0,train
ethylenethiourea,S=C1NCCN1,-0.7083,train,TOX601,0,train,0,0,0,0,0,0,2,0,0,34,C3H6N2S,102.02516919199999,36.033,6.048,28.014,0.0,3,6,2,0,0.35270452810242553,0.059200093968403124,0.2742115463675339,0.0,1,2,0,0,train
hexachlorobutadiene,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,-4.9111,train,TOX683,0,train,0,0,0,0,0,6,0,0,0,58,C4Cl6,257.81311608,48.044,0.0,0.0,0.0,4,0,0,0,0.18424463687193685,0.0,0.0,0.0,0,0,0,0,train
3-bromo-1-propene,C=CCBr,-1.4995,train,TOX4442,0,train,0,0,0,0,0,1,0,0,0,24,C3H5Br,119.95746226,36.033,5.04,0.0,0.0,3,5,0,0,0.29785000454631877,0.04166081155922201,0.0,0.0,0,0,0,0,train
1-methylnaphthalene,Cc1cccc2ccccc12,-3.7413,train,TOX877,0,train,0,0,0,0,0,0,0,0,0,54,C11H10,142.07825032,132.12099999999998,10.079999999999998,0.0,0.0,11,10,0,0,0.9291144225427387,0.07088557745726119,0.0,0.0,0,0,0,0,train
2-methylnaphthalene,Cc1ccc2ccccc2c1,-3.762,train,TOX878,0,train,0,0,0,0,0,0,0,0,0,54,C11H10,142.07825032,132.12099999999998,10.079999999999998,0.0,0.0,11,10,0,0,0.9291144225427387,0.07088557745726119,0.0,0.0,0,0,0,0,train
1-naphthylamine,Nc1cccc2ccccc12,-1.9255,train,TOX920,0,train,0,0,0,0,0,0,1,1,0,54,C10H9N,143.073499288,120.10999999999997,9.072,14.007,0.0,10,9,1,0,0.8388214178463428,0.06335682210225646,0.0978217600514006,0.0,1,1,0,0,train
2-naphthol,Oc1ccc2ccccc2c1,-2.2809,train,TOX7061,0,train,0,0,0,1,0,0,0,0,0,54,C10H8O,144.057514876,120.10999999999997,8.064,0.0,15.999,10,8,0,1,0.8330963495245295,0.05593280295200906,0.0,0.11097084752346142,1,1,0,0,train
"2,6-dimethylnaphthalene",Cc1ccc2cc(C)ccc2c1,-4.8927,train,TOX9187,0,train,0,0,0,0,0,0,0,0,0,60,C12H12,156.093900384,144.13199999999998,12.095999999999997,0.0,0.0,12,12,0,0,0.922574698517551,0.07742530148244871,0.0,0.0,0,0,0,0,train
dibenzo-p-dioxin,c1ccc2c(c1)Oc1ccccc1O2,-5.3106,train,TOX410,0,train,0,0,2,0,0,0,0,0,0,68,C12H8O2,184.052429496,144.13199999999998,8.064,0.0,31.998,12,8,0,2,0.782501058666406,0.04377992768494088,0.0,0.17371901364865308,2,0,0,0,train
2-nitroanisole,COc1ccccc1[N+](=O)[O-],-1.9572,train,TOX962,0,train,0,0,1,0,0,0,0,0,0,58,C7H7NO3,153.042593084,84.07699999999998,7.056,14.007,47.997,7,7,1,3,0.5490312595910851,0.046076389115628495,0.0914671176789411,0.3134252336143454,3,0,0,0,train
"1,3-dinitrobenzene",O=[N+]([O-])c1cccc([N+](=O)[O-])c1,-2.4989,train,TOX4065,0,test,0,0,0,0,0,0,0,0,0,62,C6H4N2O4,168.017106608,72.06599999999999,4.032,28.014,63.996,6,4,2,4,0.4286887001213506,0.02398458134056678,0.16664287243914627,0.38068384609893646,4,0,0,0,train
o-dinitrobenzene,O=[N+]([O-])c1ccccc1[N+](=O)[O-],-3.1017,train,TOX4066,0,train,0,0,0,0,0,0,0,0,0,62,C6H4N2O4,168.017106608,72.06599999999999,4.032,28.014,63.996,6,4,2,4,0.42868870012135063,0.023984581340566788,0.1666428724391463,0.3806838460989365,4,0,0,0,train
"1,3-dino2 2-methyl benzene",Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],-3.0003,train,TOX528,0,train,0,0,0,0,0,0,0,0,0,68,C7H6N2O4,182.032756672,84.07699999999998,6.048,28.014,63.996,7,6,2,4,0.4616191286682955,0.033206138304005275,0.1538089878386911,0.35136574518900826,4,0,0,0,train
"1,2-dino2 4-methyl benzene",Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,-3.2604,train,TOX7240,0,train,0,0,0,0,0,0,0,0,0,68,C7H6N2O4,182.032756672,84.07699999999998,6.048,28.014,63.996,7,6,2,4,0.4616191286682954,0.033206138304005275,0.1538089878386911,0.3513657451890082,4,0,0,0,train
o-ethyl carbamate (urethane),CCOC(N)=O,0.7314,train,TOX1427,0,test,0,1,1,0,0,0,0,1,0,36,C3H7NO2,89.047678464,36.033,7.056,14.007,31.998,3,7,1,2,0.4044380092935551,0.07919725234022493,0.1572159741396727,0.35914876422654723,2,1,0,0,train
1-nitrobutane,CCCC[N+](=O)[O-],-1.3506,train,TOX967,0,train,0,0,0,0,0,0,0,0,0,42,C4H9NO2,103.063328528,48.044,9.072,14.007,31.998,4,9,1,2,0.4658992833661427,0.0879743214282251,0.13583072313107905,0.3102956720745533,2,0,0,0,train
di(n-propyl) ether,CCCOCCC,-1.3192,train,TOX22343,0,valid,0,0,1,0,0,0,0,0,0,44,C6H14O,102.104465068,72.06599999999999,14.111999999999995,0.0,15.999,6,14,0,1,0.70530549928066,0.13811327402448687,0.0,0.15658122669485305,1,0,0,0,train
2-hexyloxyethanol,CCCCCCOCCO,-1.1694,train,TOX6908,0,train,0,0,1,1,0,0,0,0,0,62,C8H18O2,146.130679816,96.08799999999998,18.14399999999999,0.0,31.998,8,18,0,2,0.65710182589072,0.12407850646242216,0.0,0.2188196676468577,2,1,0,0,train
di-n-butyl ether,CCCCOCCCC,-2.6376,train,TOX2007,0,train,0,0,1,0,0,0,0,0,0,56,C8H18O,130.135765196,96.08799999999998,18.14399999999999,0.0,15.999,8,18,0,1,0.7378273990063808,0.13932166688422873,0.0,0.12285093410939024,1,0,0,0,train
ethrane [haloether],FC(F)OC(F)(F)C(F)Cl,-1.5162,train,TOX562,0,train,0,0,1,0,0,6,0,0,0,62,C3H2ClF5O,183.971433464,36.033,2.016,0.0,15.999,3,2,0,1,0.19531034034180528,0.010927362310356603,0.0,0.08671967738263654,1,0,0,1,train
isoflurane,FC(F)OC(Cl)C(F)(F)F,-1.6157,train,TOX752,0,train,0,0,1,0,0,6,0,0,0,62,C3H2ClF5O,183.971433464,36.033,2.016,0.0,15.999,3,2,0,1,0.19531034034180533,0.010927362310356606,0.0,0.08671967738263657,1,0,0,1,train
n-nitrosodiethylamine,CCN(CC)N=O,0.0161,train,TOX1028,0,train,0,0,0,0,0,0,0,0,0,42,C4H10N2O,102.07931294,48.044,10.079999999999998,28.014,15.999,4,10,2,1,0.4703878124479865,0.09869097388801314,0.27427866493043657,0.15664254873356376,2,0,0,0,train
n-nitrosodibutylamine,CCCCN(CCCC)N=O,-2.0955,train,TOX1026,0,test,0,0,0,0,0,0,0,0,0,66,C8H18N2O,158.141913196,96.08799999999998,18.14399999999999,28.014,15.999,8,18,2,1,0.6072103383993175,0.11465765111061957,0.17702929002496132,0.1011027204651016,2,0,0,0,train
n-methyl-n-nitrosoethamine,CCN(C)N=O,0.5321,train,TOX1036,0,train,0,0,0,0,0,0,0,0,0,36,C3H8N2O,88.063662876,36.033,8.064,28.014,15.999,3,8,2,1,0.4089547156962888,0.09152196118488254,0.31794347974123255,0.1815798433775962,2,0,0,0,train
4-bromobiphenyl,Brc1ccc(-c2ccccc2)cc1,-5.5526,train,TOX4640,0,train,0,0,0,0,0,1,0,0,0,64,C12H9Br,231.988762388,144.13199999999998,9.072,0.0,0.0,12,9,0,0,0.6183056780548071,0.03891758326612557,0.0,0.0,0,0,0,0,train
"2,2'-dichlorobiphenyl",Clc1ccccc1-c1ccccc1Cl,-5.0813,train,TOX24533,0,test,0,0,0,0,0,2,0,0,0,70,C12H8Cl2,222.000305616,144.13199999999998,8.064,0.0,0.0,12,8,0,0,0.6460363421215407,0.03614490233166892,0.0,0.0,0,0,0,0,train
"2-methyl-1,4-naphthoquinone",CC1=CC(=O)c2ccccc2C1=O,-3.0319,train,TOX1715,0,train,0,2,0,0,0,0,0,0,2,64,C11H8O2,172.052429496,132.12099999999998,8.064,0.0,31.998,11,8,0,2,0.7673289465278222,0.04683389184762724,0.0,0.18583716162455066,2,0,0,0,train
alpha-chlorotoluene,ClCc1ccccc1,-2.3822,train,TOX153,0,train,0,0,0,0,0,1,0,0,0,42,C7H7Cl,126.023627904,84.07699999999998,7.056,0.0,0.0,7,7,0,0,0.6641887728500783,0.055740761221620104,0.0,0.0,0,0,0,0,train
formanilide,O=CNc1ccccc1,-0.6785,train,TOX5338,0,train,0,1,0,0,0,0,0,0,0,46,C7H7NO,121.052763844,84.07699999999998,7.056,14.007,15.999,7,7,1,1,0.6940539380381217,0.05824713758574863,0.11562750229075694,0.13207142208537306,1,1,0,0,train
phenylisothiocyanate,S=C=Nc1ccccc1,-3.1772,train,TOX1129,0,valid,0,0,0,0,0,0,0,0,0,44,C7H5NS,135.01427016,84.07699999999998,5.04,14.007,0.0,7,5,1,0,0.621912701289287,0.03728058820483613,0.10360896805260707,0.0,2,0,0,0,train
3-methylacetanilide,CC(=O)Nc1cccc(C)c1,-2.091,train,TOX4412,0,train,0,1,0,0,0,0,0,0,0,58,C9H11NO,149.084063972,108.09899999999998,11.087999999999997,14.007,15.999,9,11,1,1,0.7245581227001266,0.0743198407431984,0.09388510184794194,0.107236934708733,1,1,0,0,train
"2,6-dichlorobenzamide",NC(=O)c1c(Cl)cccc1Cl,-1.8427,train,TOX2170,0,valid,0,1,0,0,0,2,0,1,0,58,C7H5Cl2NO,188.97481914,84.07699999999998,5.04,14.007,15.999,7,5,1,1,0.4424429955427855,0.026522267653884407,0.07370980218808708,0.0841924127370033,1,1,0,0,train
imipramine,CN(C)CCCN1c2ccccc2CCc2ccccc21,-4.187,train,TOX20738,0,train,0,0,0,0,0,0,0,0,0,110,C19H24N2,280.193948768,228.20899999999995,24.191999999999986,28.014,0.0,19,24,2,0,0.8138259365583151,0.08627213237522952,0.09990193106645506,0.0,2,0,0,0,train
diisopropyl methylphosphonate,CC(C)OP(C)(=O)OC(C)C,-0.0516,train,TOX4051,0,train,0,0,0,0,0,0,0,0,0,68,C7H17O3P,180.09153103399998,84.07699999999998,17.135999999999992,0.0,47.997,7,17,0,3,0.4666174577098965,0.09510278382098296,0.0,0.2663777027927008,3,0,0,0,train
"p,p'-ddt",Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,-7.8092,train,TOX375,0,train,0,0,0,0,0,5,0,0,0,100,C14H9Cl5,351.914688688,168.15399999999997,9.072,0.0,0.0,14,9,0,0,0.474353368632772,0.025591622918494403,0.0,0.0,0,0,1,0,train
dimethoate,CNC(=O)CSP(=S)(OC)OC,-0.9624,train,TOX479,0,train,0,1,0,0,0,0,0,0,0,72,C5H12NO3PS2,228.99962187399998,60.05499999999999,12.095999999999997,14.007,47.997,5,12,1,3,0.261948068375621,0.05276036691485324,0.06109577210452625,0.20935344996794078,5,1,0,0,train
chlorpropham,CC(C)OC(=O)Nc1cccc(Cl)c1,-3.3804,train,TOX764,1,train,0,1,1,0,0,1,0,0,0,76,C10H12ClNO2,213.055656304,120.10999999999997,12.095999999999997,14.007,31.998,10,12,1,2,0.5621443013329338,0.056612251010933035,0.06555620038939643,0.14975849932604463,2,1,0,0,train
fenuron,CN(C)C(=O)Nc1ccccc1,-1.6101,train,TOX17551,0,train,0,1,0,0,0,0,0,0,0,64,C9H12N2O,164.094963004,108.09899999999998,12.095999999999997,28.014,15.999,9,12,2,1,0.6583053200818473,0.07366267173341126,0.1706007015492546,0.0974313066354867,1,1,0,0,train
"dcip  (2,2'-oxybis-1-chloropropane)",CC(CCl)OC(C)CCl,-2.0027,train,TOX167,0,test,0,0,1,0,0,2,0,0,0,56,C6H12Cl2O,170.026520364,72.06599999999999,12.095999999999997,0.0,15.999,6,12,0,1,0.42127353609989066,0.07070913735553905,0.0,0.0935247593048338,1,0,0,2,train
dicofol,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,-5.6657,train,TOX450,0,test,0,0,0,1,0,5,0,0,0,106,C14H9Cl5O,367.909603308,168.15399999999997,9.072,0.0,15.999,14,9,0,1,0.45386920024831967,0.024486490863451102,0.0,0.04318335177737591,1,1,1,0,train
dichlorprop,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,-2.8271,train,TOX440,0,train,1,1,1,1,0,2,0,0,0,76,C9H8Cl2O3,233.985049476,108.09899999999998,8.064,0.0,47.997,9,8,0,3,0.45986659065964447,0.034305258948550625,0.0,0.2041852075587282,3,1,0,1,train
malathion,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,-3.3637,train,TOX791,0,train,0,2,2,0,0,0,0,0,0,112,C10H19O6PS2,330.036066958,120.10999999999997,19.15199999999999,0.0,95.994,10,19,0,6,0.3635686697097745,0.057972418302236275,0.0,0.2905704011332953,8,0,0,1,train
isopropyl phenyl carbamate,CC(C)OC(=O)Nc1ccccc1,-3.0005,train,TOX766,0,train,0,1,1,0,0,0,0,0,0,70,C10H13NO2,179.094628656,120.10999999999997,13.103999999999996,14.007,31.998,10,13,1,2,0.6701856387994574,0.07311724761325526,0.07815577589429691,0.17854133769299013,2,1,0,0,train
phorate,CCOP(=S)(OCC)SCSCC,-3.7166,train,TOX12459,0,train,0,0,0,0,0,0,0,0,0,80,C7H17O2PS3,260.012829414,84.07699999999998,17.135999999999992,0.0,31.998,7,17,0,2,0.3228937039625786,0.06580998978439699,0.0,0.12288679114852567,5,0,0,0,train
disulfoton,CCOP(=S)(OCC)SCCSCC,-4.2262,train,TOX2018,0,train,0,0,0,0,0,0,0,0,0,86,C8H19O2PS3,274.028479478,96.08799999999998,19.15199999999999,0.0,31.998,8,19,0,2,0.3501583379796146,0.06979261186605587,0.0,0.1166052628701993,5,0,0,0,train
ronnel,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,-5.5072,train,TOX14885,0,train,0,0,0,0,0,3,0,0,0,90,C8H8Cl3O3PS,319.899734786,96.08799999999998,8.064,0.0,47.997,8,8,0,3,0.2988284833726741,0.025078603883078476,0.0,0.1492680742281892,4,0,0,0,train
naled,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,-2.2797,train,TOX4209,1,train,0,0,0,0,0,4,0,0,0,80,C4H7Br2Cl2O4P,377.782574894,48.044,7.056,0.0,63.996,4,7,0,4,0.12617126770032353,0.018530190344132107,0.0,0.16806378419261314,4,0,0,1,train
paraoxon,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,-2.0594,train,TOX4046,0,train,0,0,0,0,0,0,0,0,0,100,C10H14NO6P,275.055873798,120.10999999999997,14.111999999999995,14.007,95.994,10,14,1,6,0.436450978753402,0.05127962877502296,0.05089808391806597,0.34881920951173156,6,0,0,0,train
diuron,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.7443,train,TOX446,0,train,0,1,0,0,0,2,0,0,0,76,C9H10Cl2N2O,232.0170183,108.09899999999998,10.079999999999998,28.014,15.999,9,10,2,1,0.46374915271688294,0.04324361427382474,0.12018121133600461,0.06863636753640101,1,1,0,0,train
linuron,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.5213,train,TOX4163,0,test,0,1,0,0,0,2,0,0,0,82,C9H10Cl2N2O2,248.01193292,108.09899999999998,10.079999999999998,28.014,31.998,9,10,2,2,0.43396347607558494,0.04046616378358631,0.11246221351521697,0.12845598301063443,2,1,0,0,train
o-methyl carbamate,COC(N)=O,0.964,train,TOX834,0,test,0,1,1,0,0,0,0,1,0,30,C2H5NO2,75.0320284,24.022,5.04,14.007,31.998,2,5,1,2,0.3200074600023979,0.06714002158072123,0.18659330997642107,0.4262592084404599,2,1,0,0,train
3-i-pr-5-mephenyl-n-me carbamate,CNC(=O)Oc1cc(C)cc(C(C)C)c1,-3.3575,train,TOX17617,0,train,0,1,1,0,0,0,0,0,0,82,C12H17NO2,207.125928784,144.13199999999998,17.135999999999992,14.007,31.998,12,17,1,2,0.6953727692463562,0.08267357542950597,0.06757754266112807,0.15437611266300966,2,1,0,0,train
n-methyl-2-isopropylphenylcarbam,CNC(=O)Oc1ccccc1C(C)C,-2.6841,train,TOX22072,0,train,0,1,1,0,0,0,0,0,0,76,C11H15NO2,193.11027872,132.12099999999998,15.119999999999994,14.007,31.998,11,15,1,2,0.683693323535804,0.07824224046034586,0.07248274220423709,0.16558169379961296,2,1,0,0,train
metobromuron,CON(C)C(=O)Nc1ccc(Br)cc1,-2.895,train,TOX22157,0,test,0,1,0,0,0,1,0,0,0,76,C9H11BrN2O2,258.000389692,108.09899999999998,11.087999999999997,28.014,31.998,9,11,2,2,0.4172047409717371,0.042793792430037475,0.10811916496528409,0.12349528951806814,2,1,0,0,train
bromophos ethyl,CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,-5.9521,train,TOX21684,0,train,0,0,0,0,0,3,0,0,0,102,C10H12BrCl2O3PS,391.880519334,120.10999999999997,12.095999999999997,0.0,47.997,10,12,0,3,0.30480594030259806,0.0306963005070371,0.0,0.12180310312799769,4,0,1,0,train
terbufos,CCOP(=S)(OCC)SCSC(C)(C)C,-4.755,train,TOX2254,0,valid,0,0,0,0,0,0,0,0,0,92,C9H21O2PS3,288.044129542,108.09899999999998,21.16799999999999,0.0,31.998,9,21,0,2,0.3747711829149909,0.07338787962834555,0.0,0.11093468312300653,5,0,0,0,train
leptophos,COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,-7.1379,train,TOX20279,0,train,0,0,0,0,0,3,0,0,0,106,C13H10BrCl2O2PS,409.86995464999995,156.14299999999997,10.079999999999998,0.0,31.998,13,10,0,2,0.37892164476110957,0.024461744549496196,0.0,0.07765147838241859,3,0,1,1,train
fenamiphos,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,-2.9648,train,TOX4102,0,train,0,0,0,0,0,0,1,0,0,108,C13H22NO3PS,303.105801194,156.14299999999997,22.175999999999988,14.007,47.997,13,22,1,3,0.5147051067364616,0.07310030194749537,0.046172255112669924,0.15821587268100365,4,1,0,1,train
isofenphos,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,-4.1939,train,TOX12417,0,train,0,1,1,0,0,0,1,0,0,124,C15H24NO4PS,345.11636587799995,180.16499999999996,24.191999999999986,14.007,63.996,15,24,1,4,0.5216111128803909,0.07004032993535043,0.04055286464138781,0.18528029739346433,5,1,0,1,train
thiobencarb,CCN(CC)C(=O)SCc1ccc(Cl)cc1,-3.9641,train,TOX4337,0,test,0,1,0,0,0,1,0,0,0,88,C12H16ClNOS,257.064112812,144.13199999999998,16.127999999999993,14.007,15.999,12,16,1,1,0.5591149247825715,0.06256352168077395,0.054335766876401355,0.06206310660780648,2,0,0,0,train
fenvalerate,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,-7.2429,train,TOX621,0,valid,0,1,2,0,0,1,0,0,0,152,C25H22ClNO3,419.128821244,300.27500000000003,22.175999999999988,14.007,47.997,25,22,1,3,0.7150971165112359,0.052811568248282925,0.03335730683864084,0.11430360936205074,4,0,1,2,train
acetaldehyde,CC=O,1.3561,train,TOX2,0,train,0,1,0,0,0,0,0,0,0,18,C2H4O,44.026214748,24.022,4.032,0.0,15.999,2,4,0,1,0.5452977095771003,0.09152611626903957,0.0,0.36317617415386017,1,0,0,0,train
n-nitrosodimethylamine,CN(C)N=O,1.1303,train,TOX1029,0,train,0,0,0,0,0,0,0,0,0,30,C2H6N2O,74.048012812,24.022,6.048,28.014,15.999,2,6,2,1,0.32425792691980615,0.08163816260140654,0.3781434337162372,0.21596047676255012,2,0,0,0,train
"2,2-bipyridine",c1ccc(-c2ccccn2)nc1,-1.4206,train,TOX20635,0,test,0,0,0,0,0,0,0,0,0,58,C10H8N2,156.068748256,120.10999999999997,8.064,28.014,0.0,10,8,2,0,0.7690091428278741,0.05163008681844958,0.17936077035367637,0.0,2,0,0,0,train
"4,4'-dipyridyl",c1cc(-c2ccncc2)ccn1,-1.5376,train,TOX7200,0,valid,0,0,0,0,0,0,0,0,0,58,C10H8N2,156.068748256,120.10999999999997,8.064,28.014,0.0,10,8,2,0,0.769009142827874,0.051630086818449564,0.17936077035367634,0.0,2,0,0,0,train
isoquinoline,c1ccc2cnccc2c1,-1.456,train,TOX27644,0,valid,0,0,0,0,0,0,0,0,0,48,C9H7N,129.057849224,108.09899999999998,7.056,14.007,0.0,9,7,1,0,0.8369257211873461,0.054629070469642785,0.10844520834301112,0.0,1,0,0,0,train
phthalazine,c1ccc2cnncc2c1,-0.4155,train,TOX29367,0,train,0,0,0,0,0,0,0,0,0,48,C8H6N2,130.053098192,96.08799999999998,6.048,28.014,0.0,8,6,2,0,0.738286592393392,0.046469458317326164,0.2152439492892816,0.0,2,0,0,0,train
"phenol,2,2'-methylenebis 4-chloro-",Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,-3.9528,train,TOX1824,0,train,0,0,0,2,0,2,0,0,0,88,C13H10Cl2O2,268.00578492,156.14299999999997,10.079999999999998,0.0,31.998,13,10,0,2,0.5801833335191191,0.0374544360097649,0.0,0.11889554002385491,2,2,0,0,train
4-hexylresorcinol,CCCCCCc1ccc(O)cc1O,-2.5895,train,TOX699,0,train,0,0,0,2,0,0,0,0,0,78,C12H18O2,194.130679816,144.13199999999998,18.14399999999999,0.0,31.998,12,18,0,2,0.74190061459588,0.09339386639488553,0.0,0.16470551900923439,2,2,0,0,train
Diethylstilbestrol,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,-4.3495,train,TOX465,0,train,0,0,0,2,0,0,0,0,0,104,C18H20O2,268.14632988,216.19799999999995,20.15999999999999,0.0,31.998,18,20,0,2,0.8056387783392208,0.07512408889683848,0.0,0.11923713276394045,2,2,0,0,train
"3,3'-dimethoxybenzidine",COc1cc(-c2ccc(N)c(OC)c2)ccc1N,-3.6098,train,TOX5091,1,valid,0,0,2,0,0,0,2,2,0,94,C14H16N2O2,244.121177752,168.15399999999997,16.127999999999993,28.014,31.998,14,16,2,2,0.6883263608602749,0.06601881339697248,0.11467330347859549,0.13098152226415716,4,2,0,0,train
"n,n-diethylformamide",CCN(C=O)CC,0.995,train,TOX463,0,train,0,1,0,0,0,0,0,0,0,42,C5H11NO,101.084063972,60.05499999999999,11.087999999999997,14.007,15.999,5,11,1,1,0.5937280645384531,0.1096204609042106,0.13847887769528122,0.15817259686205498,1,0,0,0,train
phenylhydroxylamine,ONc1ccccc1,-0.4359,train,TOX5889,0,train,0,0,0,0,0,0,1,0,0,42,C6H7NO,109.052763844,72.06599999999999,7.056,14.007,15.999,6,7,1,1,0.6603804706399825,0.0646580162744667,0.1283538596877062,0.1466076533978448,2,2,0,0,train
bentazone,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,-2.6817,train,TOX3901,0,train,0,1,0,0,0,0,1,0,0,86,C10H12N2O3S,240.056863244,120.10999999999997,12.095999999999997,28.014,47.997,10,12,2,3,0.4998668242579613,0.050340430490586126,0.1165870386709061,0.1997511278320654,3,1,0,0,train
benfuracarb,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,-4.7103,train,TOX21622,0,train,0,2,3,0,0,0,0,0,0,156,C20H30N2O5S,410.18754305999994,240.21999999999994,30.23999999999998,28.014,79.995,20,30,2,5,0.5851374788081918,0.07365980084572356,0.06823762106124671,0.1948550188046845,7,0,0,0,train
carbosulfan,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,-6.1033,train,TOX3950,0,train,0,1,2,0,0,0,0,0,0,146,C20H32N2O3S,380.213363884,240.21999999999994,32.25599999999998,28.014,47.997,20,32,2,3,0.6312376167377031,0.08476063843764609,0.07361373155977861,0.12612401919307112,5,0,1,0,train
formaldehyde,C=O,1.1206,train,TOX637,0,train,0,1,0,0,0,0,0,0,0,12,CH2O,30.010564684,12.011,2.016,0.0,15.999,1,2,0,1,0.4000199826816759,0.06714181043095983,0.0,0.5328382068873643,1,0,0,0,train
dimethylsulfate,COS(=O)(=O)OC,-0.6537,train,TOX4055,0,train,0,0,0,0,0,0,0,0,0,44,C2H6O4S,125.99867967200001,24.022,6.048,0.0,63.996,2,6,0,4,0.19044976334504057,0.047949386758421676,0.0,0.5073692055211564,4,0,0,0,train
"2,3-butanedione",CC(=O)C(C)=O,0.3661,train,TOX1583,0,train,0,2,0,0,0,0,0,0,2,34,C4H6O2,86.036779432,48.044,6.048,0.0,31.998,4,6,0,2,0.558067139040539,0.0702520617957951,0.0,0.371680799163666,2,0,0,0,train
chlorthiamid,NC(=S)c1c(Cl)cccc1Cl,-2.3363,train,TOX21783,0,valid,0,0,0,0,0,2,1,1,0,58,C7H5Cl2NS,204.95197552,84.07699999999998,5.04,14.007,0.0,7,5,1,0,0.4079486843573656,0.024454504432378926,0.06796314356831977,0.0,1,1,0,0,train
endosulfan sulfate,O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,-5.945,train,TOX17541,0,train,0,0,0,0,0,6,0,0,0,114,C9H6Cl6O4S,419.81179575199997,108.09899999999998,6.048,0.0,63.996,9,6,0,4,0.2555966973101803,0.014300306435137891,0.0,0.15131653614799678,4,0,0,4,train
"1,3,2-dioxathiolane, 2-oxide",O=S1OCCO1,0.2214,train,TOX668,0,test,0,0,0,0,0,0,0,0,0,36,C2H4O3S,107.988114988,24.022,4.032,0.0,47.997,2,4,0,3,0.22218317023992304,0.03729258772822287,0.0,0.4439316302558316,3,0,0,0,train
"2,4,6-tribromophenol",Oc1c(Br)cc(Br)cc1Br,-3.6745,train,TOX1959,0,train,0,0,0,1,0,3,0,0,0,54,C6H3Br3O,327.77340101600004,72.06599999999999,3.024,0.0,15.999,6,3,0,1,0.2178530294648444,0.009141447577244326,0.0,0.04836442453317856,1,1,0,0,train
o-hydroxybenzyl alcohol,OCc1ccccc1O,-0.2946,train,TOX25843,0,train,0,0,0,2,0,0,0,0,0,48,C7H8O2,124.052429496,84.07699999999998,8.064,0.0,31.998,7,8,0,2,0.677281112301533,0.06495944062703907,0.0,0.25775944707142806,2,2,0,0,train
halothane,FC(F)(F)C(Cl)Br,-1.7043,train,TOX5371,0,train,0,0,0,0,0,5,0,0,0,44,C2HBrClF3,195.890224472,24.022,1.008,0.0,0.0,2,1,0,0,0.121703710083544,0.0051068745218638065,0.0,0.0,0,0,0,1,train
hexamethylmelamine,CN(C)c1nc(N(C)C)nc(N(C)C)n1,-3.3638,train,TOX2579,0,train,0,0,0,0,0,0,0,0,0,84,C9H18N6,210.15929457599998,108.09899999999998,18.14399999999999,84.042,0.0,9,18,6,0,0.5140594906912047,0.08628290177616088,0.3996576075326343,0.0,6,0,0,0,train
1-napthylthiourea,NC(=S)Nc1cccc2ccccc12,-2.5278,train,TOX919,0,train,0,0,0,0,0,0,2,1,0,70,C11H10N2S,202.05646932,132.12099999999998,10.079999999999998,28.014,0.0,11,10,2,0,0.6531525296368436,0.04983142345834033,0.13848983102797086,0.0,1,2,0,0,train
n-phenylthiourea,NC(=S)Nc1ccccc1,-1.7898,train,TOX1134,0,test,0,0,0,0,0,0,2,1,0,52,C7H8N2S,152.040819256,84.07699999999998,8.064,28.014,0.0,7,8,2,0,0.5523314632576105,0.05297525981789755,0.18403384530488368,0.0,1,2,0,0,train
"2,3,7,8-tetrachlorodibenzo-p-dioxin",Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2,-9.2068,train,TOX1315,0,train,0,0,2,0,0,4,0,0,0,92,C12H4Cl4O2,319.896540088,144.13199999999998,4.032,0.0,31.998,12,4,0,2,0.44765105256946197,0.012522750284184436,0.0,0.09938069533564821,2,0,1,0,train
salicylanilide,O=C(Nc1ccccc1)c1ccccc1O,-3.5885,train,TOX1784,0,valid,0,1,0,1,0,0,0,0,0,80,C13H11NO2,213.078978592,156.14299999999997,11.087999999999997,14.007,31.998,13,11,1,2,0.7322544035716294,0.05199872441801571,0.0656877825507888,0.15005908945956595,2,2,0,0,train
primidone,CCC1(c2ccccc2)C(=O)NCNC1=O,-2.64,train,TOX3510,0,train,0,2,0,0,0,0,0,0,0,84,C12H14N2O2,218.105527688,144.13199999999998,14.111999999999995,28.014,31.998,12,14,2,2,0.6603804706399825,0.06465801627446667,0.1283538596877062,0.1466076533978448,2,2,0,0,train
trichloronitromethane,O=[N+]([O-])C(Cl)(Cl)Cl,-2.0063,train,TOX315,0,test,0,0,0,0,0,3,0,0,0,42,CCl3NO2,162.89946128,12.011,0.0,14.007,31.998,1,0,1,2,0.07307072243346006,0.0,0.08521368821292774,0.19466463878326992,2,0,0,0,train
haloperidol,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,-4.4289,train,TOX14150,0,train,0,1,0,1,0,2,0,0,1,138,C21H23ClFNO2,375.140134876,252.23099999999994,23.183999999999987,14.007,31.998,21,23,1,2,0.671057357444442,0.061680736210029445,0.03726544479355948,0.08513027075778655,3,1,0,0,train
aminopyrine,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,-0.6286,train,TOX504,0,train,0,0,0,0,0,0,0,0,0,90,C13H17N3O,231.137162164,156.14299999999997,17.135999999999992,42.021,15.999,13,17,3,1,0.6750699311281066,0.07408592341514658,0.18167393719817204,0.0691702082585744,4,0,0,0,train
perphenazine,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,-4.1546,train,TOX3441,0,valid,0,0,0,1,0,1,0,0,0,144,C21H26ClN3OS,403.14851113199995,252.23099999999994,26.207999999999984,42.021,15.999,21,26,3,1,0.6243666131160278,0.06487465932635104,0.10401778310258697,0.03960354374856117,5,1,0,0,train
promazine,CN(C)CCCN1c2ccccc2Sc2ccccc21,-4.3017,train,TOX26949,0,train,0,0,0,0,0,0,0,0,0,104,C17H20N2S,284.13471963999996,204.18699999999995,20.15999999999999,28.014,0.0,17,20,2,0,0.7178864246839267,0.07087909769783561,0.09849241284261745,0.0,3,0,0,0,train
antipyrine,Cc1cc(=O)n(-c2ccccc2)n1C,-0.5642,train,TOX1117,0,train,0,0,0,0,0,0,0,0,0,72,C11H12N2O,188.094963004,132.12099999999998,12.095999999999997,28.014,15.999,11,12,2,1,0.7019125537905752,0.06426180736333206,0.14882856080327259,0.08499707804281995,3,0,0,0,train
promethazine,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,-4.2597,train,TOX3518,0,train,0,0,0,0,0,0,0,0,0,104,C17H20N2S,284.13471963999996,204.18699999999995,20.15999999999999,28.014,0.0,17,20,2,0,0.7178864246839269,0.07087909769783562,0.09849241284261746,0.0,3,0,0,1,train
sulfadimethoxine,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,-2.9565,train,TOX3607,0,train,0,0,2,0,0,0,2,1,0,112,C12H14N4O4S,310.073575928,144.13199999999998,14.111999999999995,56.028,63.996,12,14,4,4,0.4644400406012855,0.04547343999226639,0.1805403837788196,0.2062158635023442,7,2,0,0,train
sulfamethiazole,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,-2.4107,train,TOX3615,0,train,0,0,0,0,0,0,2,1,0,90,C9H10N4O2S2,270.02451756,108.09899999999998,10.079999999999998,56.028,31.998,9,10,4,2,0.39986461442855076,0.037286518038462814,0.2072508960971225,0.11836250041614418,6,2,0,0,train
ephedrine,CN[C@@H](C)[C@H](O)c1ccccc1,-0.4147,train,TOX25825,0,train,0,0,0,1,0,0,1,0,0,66,C10H15NO,165.1153641,120.10999999999997,15.119999999999994,14.007,15.999,10,15,1,1,0.7268997070856229,0.09150548306664404,0.08476966278534945,0.09682514706238352,2,2,0,2,train
carbutamide,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,-2.1782,train,TOX2741,0,train,0,1,0,0,0,0,1,1,0,100,C11H17N3O3S,271.099062404,132.12099999999998,17.135999999999992,42.021,47.997,11,17,3,3,0.4869168798048219,0.06315277399001995,0.15486360386523282,0.1768874704247776,4,3,0,0,train
sulfameter,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,-2.5843,train,TOX3613,0,train,0,0,1,0,0,0,2,1,0,100,C11H12N4O3S,280.063011244,132.12099999999998,12.095999999999997,56.028,47.997,11,12,4,3,0.47134055631463845,0.043152378268268225,0.19987941878427024,0.1712288938278828,6,2,0,0,train
sulfamethoxazole,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,-2.6183,train,TOX6064,0,train,0,0,0,0,0,0,2,1,0,90,C10H11N3O3S,253.052112212,120.10999999999997,11.087999999999997,42.021,47.997,10,11,3,3,0.47421263961655524,0.04377711887493435,0.16590533119080236,0.1894994926623579,5,2,0,0,train
deoxycorticosterone acetate,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,-4.6301,train,TOX2894,0,train,0,3,1,0,0,0,0,0,2,148,C23H32O4,372.230059504,276.253,32.25599999999998,0.0,63.996,23,32,0,4,0.7416088374652684,0.08659212628018405,0.0,0.17179903625454682,4,0,0,6,train
triamcinolone,C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO,-3.6929,train,TOX20742,0,train,0,2,0,4,0,1,0,0,2,154,C21H27FO6,394.179166804,252.23099999999994,27.215999999999983,0.0,95.994,21,27,0,6,0.6394676996950094,0.06899926224333792,0.0,0.24336842959240834,6,4,0,8,train
o-aminophenol,Nc1ccccc1O,-0.7369,train,TOX4498,0,test,0,0,0,1,0,0,1,1,0,42,C6H7NO,109.052763844,72.06599999999999,7.056,14.007,15.999,6,7,1,1,0.6603804706399824,0.06465801627446668,0.12835385968770618,0.14660765339784476,2,2,0,0,train
"2-amino-4,6-dinitrophenol",Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,-2.4862,train,TOX4479,0,test,0,0,0,1,0,0,1,1,0,74,C6H5N3O5,199.02292026,72.06599999999999,5.04,42.021,79.995,6,5,3,5,0.36191882363576094,0.02531111579835478,0.21103142796878296,0.40173863259710135,6,2,0,0,train
3-nitroaniline,Nc1cccc([N+](=O)[O-])c1,-2.0611,train,TOX5725,0,train,0,0,0,0,0,0,1,1,0,52,C6H6N2O2,138.042927432,72.06599999999999,6.048,28.014,31.998,6,6,2,2,0.5217410190695451,0.04378610833586725,0.2028148212501629,0.23165805134442466,3,1,0,0,train
4-nitroaniline,Nc1ccc([N+](=O)[O-])cc1,-2.2782,train,TOX961,0,train,0,0,0,0,0,0,1,1,0,52,C6H6N2O2,138.042927432,72.06599999999999,6.048,28.014,31.998,6,6,2,2,0.5217410190695451,0.04378610833586725,0.2028148212501629,0.23165805134442466,3,1,0,0,train
4-methyl-2-nitrophenol,Cc1ccc(O)c([N+](=O)[O-])c1,-2.3837,train,TOX6961,0,train,0,0,0,1,0,0,0,0,0,58,C7H7NO3,153.042593084,84.07699999999998,7.056,14.007,47.997,7,7,1,3,0.549031259591085,0.04607638911562849,0.09146711767894107,0.3134252336143453,3,1,0,0,train
"3,4-dihydroxybenzoic acid",O=C(O)c1ccc(O)c(O)c1,-0.9278,train,TOX1212,0,train,1,1,0,3,0,0,0,0,0,58,C7H6O4,154.026608672,84.07699999999998,6.048,0.0,63.996,7,6,0,4,0.5455259179475866,0.03924189435573349,0.0,0.41523218769667997,4,3,0,0,train
"3-amino-2,5-dichlorobenzoic acid",Nc1cc(Cl)cc(C(=O)O)c1Cl,-2.4688,train,TOX262,0,test,1,1,0,1,0,2,1,1,0,64,C7H5Cl2NO2,204.96973376,84.07699999999998,5.04,14.007,31.998,7,5,1,2,0.40808530879297955,0.024462694391053644,0.06798590482846992,0.1553089871279632,3,2,0,0,train
4-aminobenzoic acid,Nc1ccc(C(=O)O)cc1,-1.3511,train,TOX4466,0,train,1,1,0,1,0,0,1,1,0,52,C7H7NO2,137.047678464,84.07699999999998,7.056,14.007,31.998,7,7,1,2,0.6130831716956641,0.05145182225203809,0.10213799238723037,0.2333270136650673,3,2,0,0,train
p-hydroxy butyl benzoate,CCCCOC(=O)c1ccc(O)cc1,-2.9723,train,TOX209,1,train,0,1,1,1,0,0,0,0,0,76,C11H14O3,194.094294308,132.12099999999998,14.111999999999995,0.0,47.997,11,14,0,3,0.6802296246717808,0.07265612933120524,0.0,0.24711424599701387,3,1,0,0,train
phenyl-4-aminosalicylate,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,-4.5152,train,TOX1994,1,test,0,1,1,1,0,0,1,1,0,86,C13H11NO3,229.073893212,156.14299999999997,11.087999999999997,14.007,47.997,13,11,1,3,0.6811481667284661,0.04836957707156409,0.061103234671843296,0.20937902152812612,4,2,0,0,train
"1,1-diethoxyethane",CCOC(C)OCC,-0.4291,train,TOX10607,0,train,0,0,2,0,0,0,0,0,0,50,C6H14O2,118.099379688,72.06599999999999,14.111999999999995,0.0,31.998,6,14,0,2,0.6098192526401298,0.1194151096669374,0.0,0.2707656376929326,2,0,0,0,train
dexamethasone,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,-3.6444,train,TOX384,0,train,0,2,0,3,0,1,0,0,2,154,C22H29FO5,392.19990224799994,264.24199999999996,29.23199999999998,0.0,79.995,22,29,0,5,0.6732846328481116,0.07448269536037416,0.0,0.20382605416506347,5,3,0,8,train
corticosterone,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,-3.2408,train,TOX2474,0,train,0,2,0,2,0,0,0,0,2,138,C21H30O4,346.21440943999994,252.23099999999994,30.23999999999998,0.0,63.996,21,30,0,4,0.7280087281039748,0.08728103975270363,0.0,0.18471023214332094,4,2,0,7,train
cortisone,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,-3.1097,train,TOX2857,0,train,0,3,0,2,0,0,0,0,3,142,C21H28O5,360.1936739959999,252.23099999999994,28.223999999999982,0.0,79.995,21,28,0,5,0.6997669579692046,0.07830212234706609,0.0,0.22193091968372858,5,2,0,6,train
progesterone,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,-4.5526,train,TOX2370,0,train,0,2,0,0,0,0,0,0,2,126,C21H30O2,314.2245802,252.23099999999994,30.23999999999998,0.0,31.998,21,30,0,2,0.8020854201845011,0.09616210182879704,0.0,0.10175247798670138,2,0,0,6,train
17-methyltestosterone,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,-3.9505,train,TOX13664,0,train,0,1,0,1,0,0,0,0,1,122,C20H30O2,302.2245802,240.21999999999994,30.23999999999998,0.0,31.998,20,30,0,2,0.7942259751767184,0.09998082378379801,0.0,0.10579320103948316,2,1,0,6,train
testosterone,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,-4.0908,train,TOX2371,0,train,0,1,0,1,0,0,0,0,1,116,C19H28O2,288.208930136,228.20899999999995,28.223999999999982,0.0,31.998,19,28,0,2,0.791208295918261,0.09785355943015829,0.0,0.11093814465158046,2,1,0,6,train
androstenedione,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O,-3.6949,train,TOX4523,0,train,0,2,0,0,0,0,0,0,2,114,C19H26O2,286.193280072,228.20899999999995,26.207999999999984,0.0,31.998,19,26,0,2,0.7967774034181169,0.09150358745177446,0.0,0.1117190091301084,2,0,0,5,train
deoxycorticosterone,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,-3.7446,train,TOX25254,0,valid,0,2,0,1,0,0,0,0,2,132,C21H30O3,330.21949481999997,252.23099999999994,30.23999999999998,0.0,47.997,21,30,0,3,0.7632539307890625,0.09150659065325531,0.0,0.1452394785576818,3,1,0,6,train
triamcinolone diacetate,CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,-4.1297,train,TOX28639,0,test,0,4,2,2,0,1,0,0,2,186,C25H31FO8,478.200296172,300.27500000000003,31.24799999999998,0.0,127.99199999999999,25,31,0,8,0.6275169117662421,0.06530230108690874,0.0,0.26747862649499576,8,2,0,8,train
17-alpha-hydroxyprogesterone,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,-4.7076,train,TOX20747,0,train,0,2,0,1,0,0,0,0,2,132,C21H30O3,330.21949481999997,252.23099999999994,30.23999999999998,0.0,47.997,21,30,0,3,0.7632539307890625,0.09150659065325531,0.0,0.1452394785576818,3,1,0,6,train
fluoromethalone,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,-4.0986,train,TOX27435,0,train,0,2,0,2,0,1,0,0,2,148,C22H29FO4,376.20498762799997,264.24199999999996,29.23199999999998,0.0,63.996,22,29,0,4,0.7018976380462613,0.07764803383023251,0.0,0.16999054368498778,4,2,0,8,train
5-fluorouracil,O=c1[nH]cc(F)c(=O)[nH]1,-1.0689,train,TOX634,1,train,0,0,0,0,0,1,0,0,0,48,C4H3FN2O2,130.017855556,48.044,3.024,28.014,31.998,4,3,2,2,0.3693476221959132,0.023247589907593905,0.21536308983840463,0.2459908670182506,2,2,0,0,train
amobarbital,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,-2.5743,train,TOX81,0,train,0,3,0,0,0,0,0,0,0,90,C11H18N2O3,226.131742436,132.12099999999998,18.14399999999999,28.014,47.997,11,18,2,3,0.5838931216744153,0.08018526047835384,0.1238045572663473,0.21211706058088353,3,2,0,0,train
terbutryn,CCNc1nc(NC(C)(C)C)nc(SC)n1,-3.9847,train,TOX4318,0,valid,0,0,0,0,0,0,2,0,0,90,C10H19N5S,241.13611660799998,120.10999999999997,19.15199999999999,70.035,0.0,10,19,5,0,0.49763013539715933,0.07934903299580712,0.2901634046502378,0.0,6,2,0,0,train
prometryne,CSc1nc(NC(C)C)nc(NC(C)C)n1,-3.8642,train,TOX4272,0,train,0,0,0,0,0,0,2,0,0,90,C10H19N5S,241.13611660799998,120.10999999999997,19.15199999999999,70.035,0.0,10,19,5,0,0.49763013539715933,0.07934903299580712,0.2901634046502378,0.0,6,2,0,0,train
dl-phenylalanine,NC(Cc1ccccc1)C(=O)O,-1.0657,train,TOX3463,0,test,1,1,0,1,0,0,1,1,0,64,C9H11NO2,165.078978592,108.09899999999998,11.087999999999997,14.007,31.998,9,11,1,2,0.6543839895394451,0.06712189452273719,0.0847922417550487,0.1937018741827692,3,2,0,1,train
isophthalic acid,O=C(O)c1cccc(C(=O)O)c1,-3.2204,train,TOX1485,0,train,2,2,0,2,0,0,0,0,0,62,C8H6O4,166.026608672,96.08799999999998,6.048,0.0,63.996,8,6,0,4,0.5783834541208196,0.03640478655526931,0.0,0.38521175932391116,4,2,0,0,train
"2,6-pyridinedicarboxylic acid",O=C(O)c1cccc(C(=O)O)n1,-1.5241,train,TOX2043,0,train,2,2,0,2,0,0,0,0,0,62,C7H5NO4,167.02185764,84.07699999999998,5.04,14.007,63.996,7,5,1,4,0.5030935854475825,0.030157970320727624,0.08381402584968886,0.38293441838200104,5,2,0,0,train
nicotinic acid,O=C(O)c1cccnc1,-0.835,train,TOX932,0,train,1,1,0,1,0,0,0,0,0,46,C6H5NO2,123.0320284,72.06599999999999,5.04,14.007,31.998,6,5,1,2,0.5853741745254283,0.04093866510709848,0.11377537344347785,0.25991178692399547,3,1,0,0,train
propachlor,CC(C)N(C(=O)CCl)c1ccccc1,-2.4806,train,TOX4274,0,train,0,1,0,0,0,1,0,0,0,76,C11H14ClNO,211.076391748,132.12099999999998,14.111999999999995,14.007,15.999,11,14,1,1,0.6241190030799462,0.06666288759140634,0.06616688396349411,0.0755767813616008,1,0,0,0,train
acetochlor,CCOCN(C(=O)CCl)c1c(C)cccc1CC,-3.0827,train,TOX3848,0,valid,0,1,1,0,0,1,0,0,0,100,C14H20ClNO2,269.11825656,168.15399999999997,20.15999999999999,14.007,31.998,14,20,1,2,0.6233189508177275,0.0747297718073039,0.05192162270361639,0.11861127174058095,2,0,0,0,train
alpha-terpineol,CC1=CCC(C(C)(C)O)CC1,-1.91,train,TOX6625,0,train,0,0,0,1,0,0,0,0,0,64,C10H18O,154.135765196,120.10999999999997,18.14399999999999,0.0,15.999,10,18,0,1,0.7786558446189054,0.11762494084393818,0.0,0.10371921453715652,1,1,0,1,train
"1,3-diethyl-2-thiourea;  n,n'-diethylthiourea",CCNC(=S)NCC,-1.46,train,TOX466,0,train,0,0,0,0,0,0,2,0,0,48,C5H12N2S,132.072119384,60.05499999999999,12.095999999999997,28.014,0.0,5,12,2,0,0.454163893762478,0.09147558835985235,0.21185492165285255,0.0,1,2,0,0,train
succinic  acid;  butanedioic acid,O=C(O)CCC(=O)O,-0.17,train,TOX3602,0,valid,2,2,0,2,0,0,0,0,0,46,C4H6O4,118.02660867200001,48.044,6.048,0.0,63.996,4,6,0,4,0.4068491294627735,0.05121604227355871,0.0,0.5419348282636678,4,2,0,0,train
"adipic  acid; 1,6-hexanedioic acid",O=C(O)CCCCC(=O)O,-0.82,train,TOX1605,0,test,2,2,0,2,0,0,0,0,0,58,C6H10O4,146.0579088,72.06599999999999,10.079999999999998,0.0,63.996,6,10,0,4,0.49312312682185805,0.06897401157778049,0.0,0.43790286160036124,4,2,0,0,train
dl-malic acid;  dl-2-hydroxybutanedioic acid;  hydroxysuccinic acid,O=C(O)CC(O)C(=O)O,0.64,train,TOX7640,0,train,2,2,0,3,0,0,0,0,0,52,C4H6O5,134.021523292,48.044,6.048,0.0,79.995,4,6,0,5,0.35830468278058275,0.04510504374025819,0.0,0.5965902734791592,5,3,0,1,train
"1,3-phenylenediamine;  1,3-diaminobenzene",Nc1cccc(N)c1,0.51,train,TOX1139,0,test,0,0,0,0,0,0,2,2,0,42,C6H8N2,108.06874825599999,72.06599999999999,8.064,28.014,0.0,6,8,2,0,0.6663892587660896,0.07456724367509987,0.25904349755881045,0.0,2,2,0,0,train
4-ethylphenol,CCc1ccc(O)cc1,-1.4,train,TOX1977,0,train,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.7865299139702212,0.08251000679397875,0.0,0.13096007923580022,1,1,0,0,train
"1,2,4,5-tetramethylbenzene;  durene",Cc1cc(C)c(C)cc1C,-3.84,train,TOX9124,0,test,0,0,0,0,0,0,0,0,0,54,C10H14,134.109550448,120.10999999999997,14.111999999999995,0.0,0.0,10,14,0,0,0.8948607530807169,0.10513924691928296,0.0,0.0,0,0,0,0,train
"1,4-dichlorobenzene",Clc1ccc(Cl)cc1,-3.35,train,TOX431,0,train,0,0,0,0,0,2,0,0,0,42,C6H4Cl2,145.969005488,72.06599999999999,4.032,0.0,0.0,6,4,0,0,0.4902315583249434,0.02742782509319474,0.0,0.0,0,0,0,0,train
"5,5-diethylbarbituric  acid;  veronal;  barbital;  barbitone",CCC1(CC)C(=O)NC(=O)NC1=O,-1.42,train,TOX2643,0,train,0,3,0,0,0,0,0,0,0,72,C8H12N2O3,184.084792244,96.08799999999998,12.095999999999997,28.014,47.997,8,12,2,3,0.5216645402969678,0.06566953500366458,0.1520888189147371,0.26057710578463045,3,2,0,0,train
4-methylbenzoic acid,Cc1ccc(C(=O)O)cc1,-2.53,train,TOX1618,0,valid,1,1,0,1,0,0,0,0,0,52,C8H8O2,136.052429496,96.08799999999998,8.064,0.0,31.998,8,8,0,2,0.7057510099155342,0.05922879177377892,0.0,0.23502019831068674,2,1,0,0,train
methidathion,COc1nn(CSP(=S)(OC)OC)c(=O)s1,-3.1,train,TOX819,0,train,0,0,1,0,0,0,0,0,0,92,C6H11N2O4PS3,301.96185646200007,72.06599999999999,11.087999999999997,28.014,63.996,6,11,2,4,0.23836157425935783,0.03667406454344295,0.09265757973665323,0.21166968204565076,9,0,0,0,train
isoniazid;  isonicotinic acid hydrazide;  inh,NNC(=O)c1ccncc1,-0.04,train,TOX755,0,test,0,1,0,0,0,0,1,1,0,52,C6H7N3O,137.058911844,72.06599999999999,7.056,42.021,15.999,6,7,3,1,0.5254845342783392,0.05145032156450978,0.3064050400315002,0.1166601041256508,3,2,0,0,train
anthranilic  acid;  2-aminobenzoic  acid,Nc1ccccc1C(=O)O,-1.52,train,TOX94,0,train,1,1,0,1,0,0,1,1,0,52,C7H7NO2,137.047678464,84.07699999999998,7.056,14.007,31.998,7,7,1,2,0.6130831716956641,0.05145182225203809,0.10213799238723037,0.2333270136650673,3,2,0,0,train
cymoxanil,CCNC(=O)NC(=O)/C(C#N)=N/OC,-2.3,train,TOX12358,0,train,0,2,0,0,0,0,0,0,0,76,C7H10N4O3,198.07529018,84.07699999999998,10.079999999999998,56.028,47.997,7,10,4,3,0.42424135390701473,0.05086233865840489,0.2827098323763006,0.24218647505827978,5,2,0,0,train
2-nitroaniline,Nc1ccccc1[N+](=O)[O-],-1.96,train,TOX5726,0,test,0,0,0,0,0,0,1,1,0,52,C6H6N2O2,138.042927432,72.06599999999999,6.048,28.014,31.998,6,6,2,2,0.5217410190695451,0.04378610833586725,0.2028148212501629,0.23165805134442466,3,1,0,0,train
3-acetylaminophenol;  3-hydroxyacetanilide,CC(=O)Nc1cccc(O)c1,-1.06,train,TOX2089,0,test,0,1,0,1,0,0,0,0,0,58,C8H9NO2,151.063328528,96.08799999999998,9.072,14.007,31.998,8,9,1,2,0.6356497866569641,0.060013892104653854,0.09266033804121325,0.21167598319716868,2,2,0,0,train
2-acetylaminophenol;  2-hydroxyacetanilide,CC(=O)Nc1ccccc1O,-2.13,train,TOX2082,0,train,0,1,0,1,0,0,0,0,0,58,C8H9NO2,151.063328528,96.08799999999998,9.072,14.007,31.998,8,9,1,2,0.6356497866569643,0.06001389210465386,0.09266033804121326,0.2116759831971687,2,2,0,0,train
acephate;  orthene,COP(=O)(NC(C)=O)SC,0.54,train,TOX3846,0,train,0,1,0,0,0,0,0,0,0,60,C4H10NO3PS,183.01190081,48.044,10.079999999999998,14.007,47.997,4,10,1,3,0.26229329198718127,0.05503114610004968,0.0764703634348607,0.2620366983496116,4,1,0,1,train
3-nitrobenzaldehyde,O=Cc1cccc([N+](=O)[O-])c1,-1.98,train,TOX29342,0,train,0,1,0,0,0,0,0,0,0,56,C7H5NO3,151.02694302,84.07699999999998,5.04,14.007,47.997,7,5,1,3,0.5563555032060401,0.033350758663587464,0.09268731678588682,0.3176064213444856,3,0,0,0,train
ethyl 4-hydroxybenzoate;  ethylparaben,CCOC(=O)c1ccc(O)cc1,-2.2,train,TOX2528,0,valid,0,1,1,1,0,0,0,0,0,64,C9H10O3,166.06299418,108.09899999999998,10.079999999999998,0.0,47.997,9,10,0,3,0.6505090987868283,0.06065857885615251,0.0,0.2888323223570191,3,1,0,0,train
5-aminosalicylic  acid;  mesalamine;  mesalazine,Nc1ccc(O)c(C(=O)O)c1,-2.26,train,TOX4506,0,train,1,1,0,2,0,0,1,1,0,58,C7H7NO3,153.042593084,84.07699999999998,7.056,14.007,47.997,7,7,1,3,0.549031259591085,0.04607638911562849,0.09146711767894107,0.3134252336143453,4,3,0,0,train
propylparaben;  propyl 4-hydroxybenzoate,CCCOC(=O)c1ccc(O)cc1,-2.68,train,TOX2527,0,train,0,1,1,1,0,0,0,0,0,70,C10H12O3,180.078644244,120.10999999999997,12.095999999999997,0.0,47.997,10,12,0,3,0.6665260844714016,0.06712429870756868,0.0,0.26634961682102964,3,1,0,0,train
chlordimeform,Cc1cc(Cl)ccc1N=CN(C)C,-2.88,train,TOX17508,0,train,0,0,0,0,0,1,0,0,0,70,C10H13ClN2,196.076726096,120.10999999999997,13.103999999999996,28.014,0.0,10,13,2,0,0.6106843060590499,0.06662565270666712,0.14243368703636855,0.0,1,0,0,0,train
"monuron;  3-(4-chlorophenyl)-1,1-dimethylurea;  telvar",CN(C)C(=O)Nc1ccc(Cl)cc1,-2.89,train,TOX311,0,train,0,1,0,0,0,1,0,0,0,70,C9H11ClN2O,198.055990652,108.09899999999998,11.087999999999997,28.014,15.999,9,11,2,1,0.5441599170412729,0.05581592022269987,0.14101976813841222,0.08053741952047037,1,1,0,0,train
2-nitrobenzoic acid,O=C(O)c1ccccc1[N+](=O)[O-],-1.35,train,TOX5738,0,train,1,1,0,1,0,0,0,0,0,62,C7H5NO4,167.02185764,84.07699999999998,5.04,14.007,63.996,7,5,1,4,0.5030935854475826,0.03015797032072763,0.08381402584968888,0.3829344183820011,4,1,0,0,train
biphenyl;  diphenyl,c1ccc(-c2ccccc2)cc1,-4.32,train,TOX161,0,train,0,0,0,0,0,0,0,0,0,58,C12H10,154.07825032,144.13199999999998,10.079999999999998,0.0,0.0,12,10,0,0,0.9346354369309782,0.06536456306902187,0.0,0.0,0,0,0,0,train
nitrofurazone,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,-2.98,train,TOX944,0,test,0,1,0,0,0,0,0,1,0,74,C6H6N4O4,198.038904672,72.06599999999999,6.048,56.028,63.996,6,6,4,4,0.36371619780153225,0.030524180116888233,0.282772613027284,0.32298700905429556,5,2,0,0,train
monolinuron;  3-(4-chlorophenyl)-1-methoxy-1-methylurea,CON(C)C(=O)Nc1ccc(Cl)cc1,-2.47,train,TOX17576,0,train,0,1,0,0,0,1,0,0,0,76,C9H11ClN2O2,214.050905272,108.09899999999998,11.087999999999997,28.014,31.998,9,11,2,2,0.5036011777202168,0.05165570318468963,0.13050891675828785,0.14906919106274344,2,1,0,0,train
"4-(2,4-dichlorophenoxy)butanoic  acid;  2,4-db",O=C(O)CCCOc1ccc(Cl)cc1Cl,-3.57,train,TOX4035,0,train,1,1,1,1,0,2,0,0,0,82,C10H10Cl2O3,248.00069954,120.10999999999997,10.079999999999998,0.0,47.997,10,10,0,3,0.4821893830818207,0.040466813599739845,0.0,0.19268706868518987,3,1,0,0,train
"dicamba;  2-methoxy-3,6-dichlorobenzoic acid",COc1c(Cl)ccc(Cl)c1C(=O)O,-1.7,train,TOX4018,0,valid,1,1,1,1,0,2,0,0,0,70,C8H6Cl2O3,219.969399412,96.08799999999998,6.048,0.0,47.997,8,6,0,3,0.43471061667850464,0.02736168730405042,0.0,0.2171426761793168,3,1,0,0,train
"2,4,5-trichlorophenoxyacetic  acid",O=C(O)COc1cc(Cl)c(Cl)cc1Cl,-2.98,train,TOX1388,0,test,1,1,1,1,0,3,0,0,0,76,C8H5Cl3O3,253.93042705999997,96.08799999999998,5.04,0.0,47.997,8,5,0,3,0.3761018302516008,0.019727262764008706,0.0,0.1878669505722472,3,1,0,0,train
vitavax;  carboxin,CC1=C(C(=O)Nc2ccccc2)SCCO1,-3.14,train,TOX3951,1,test,0,1,1,0,0,0,0,0,0,84,C12H13NO2S,235.066699656,144.13199999999998,13.103999999999996,14.007,31.998,12,13,1,2,0.612524861033199,0.055688714365852404,0.05952623795196084,0.13598347697485852,3,1,0,0,train
2-naphthoxyacetic acid,O=C(O)COc1ccc2ccccc2c1,-3.36,train,TOX22195,0,train,1,1,1,1,0,0,0,0,0,76,C12H10O3,202.06299417999998,144.13199999999998,10.079999999999998,0.0,47.997,12,10,0,3,0.7127872646618102,0.049849413230865086,0.0,0.2373633221073246,3,1,0,0,train
"oxamniquine;  6-hydroxymethyl-2-isopropylaminomethyl-7-nitro-1,2,3,4-tetrahydroquinoline",CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,-2.97,train,TOX3398,0,train,0,0,0,1,0,0,2,0,0,110,C14H21N3O3,279.158291532,168.15399999999997,21.16799999999999,42.021,47.997,14,21,3,3,0.6019689267559246,0.07577862103529745,0.15042958401947448,0.17182286818930337,5,3,0,1,train
metoclopramide,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,-3.18,train,TOX25169,0,test,0,1,1,0,0,1,1,1,0,112,C14H22ClN3O2,299.14005462399996,168.15399999999997,22.175999999999988,42.021,31.998,14,22,3,2,0.5608835164541929,0.07396881942081768,0.14016250725478813,0.10673044209178055,4,2,0,0,train
acyclovir;  acv,Nc1nc2c(ncn2COCCO)c(=O)[nH]1,-2.12,train,TOX2556,0,train,0,0,1,1,0,0,1,1,0,86,C8H11N5O3,225.086189212,96.08799999999998,11.087999999999997,70.035,47.997,8,11,5,3,0.4266633512131007,0.049234485453447475,0.3109791836879685,0.21312297964548332,7,3,0,0,train
phenazopyridine,Nc1ccc(N=Nc2ccccc2)c(N)n1,-4.24,train,TOX1118,1,train,0,0,0,0,0,0,2,2,0,80,C11H11N5,213.10144535199998,132.12099999999998,11.087999999999997,70.035,0.0,11,11,5,0,0.6195766352159965,0.05199677364896549,0.32842659113503775,0.0,5,2,0,0,train
4-aminoantipyrine;  4-aminophenazone;  ampyrone,Cc1c(N)c(=O)n(-c2ccccc2)n1C,0.31,train,TOX28786,0,train,0,0,0,0,0,0,1,1,0,78,C11H13N3O,203.105862036,132.12099999999998,13.103999999999996,42.021,15.999,11,13,3,1,0.6500578120002951,0.06447391079731356,0.2067504735663854,0.0787178036360058,4,1,0,0,train
isocarboxazid;  1-benzyl-2-(5-methyl-3-isoxazolylcarbonyl)hydrazine,Cc1cc(C(=O)NNCc2ccccc2)no1,-2.46,train,TOX3171,0,train,0,1,0,0,0,0,1,0,0,88,C12H13N3O2,231.100776656,144.13199999999998,13.103999999999996,42.021,31.998,12,13,3,2,0.6232600376208081,0.056664720762794295,0.18170850359992216,0.1383667380164753,4,2,0,0,train
"thidiazuron; 1-(1,2,3-thiadiazol-5-yl)-3-phenylurea",O=C(Nc1ccccc1)Nc1cnns1,-3.85,train,TOX12651,0,train,0,1,0,0,0,0,0,0,0,76,C9H8N4OS,220.041881876,108.09899999999998,8.064,56.028,15.999,9,8,4,1,0.4907857639030768,0.0366117762432068,0.25437557035644726,0.07263787303014207,4,2,0,0,train
tolbutamide,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,-3.17,train,TOX1359,0,train,0,1,0,0,0,0,0,0,0,100,C12H18N2O3S,270.103813436,144.13199999999998,18.14399999999999,28.014,47.997,12,18,2,3,0.5331232384207372,0.06711200869970481,0.10361969861736835,0.1775338999977807,3,2,0,0,train
cyprodinil;  4-cyclopropyl-6-methyl-2-phenylaminopyrimidine,Cc1cc(C2CC2)nc(Nc2ccccc2)n1,-4.05,train,TOX12359,0,test,0,0,0,0,0,0,1,0,0,86,C14H15N3,225.12659748,168.15399999999997,15.119999999999994,42.021,0.0,14,15,3,0,0.7463725337890319,0.0671120086997048,0.18651545751126297,0.0,3,1,0,0,train
etomidate;  (r)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester,CCOC(=O)c1cncn1C(C)c1ccccc1,-4.73,train,TOX3033,0,train,0,1,1,0,0,0,0,0,0,94,C14H16N2O2,244.121177752,168.15399999999997,16.127999999999993,28.014,31.998,14,16,2,2,0.6883263608602748,0.06601881339697246,0.11467330347859546,0.13098152226415713,4,0,0,1,train
parathion-methyl;  methylparathion,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,-3.68,train,TOX855,0,test,0,0,0,0,0,0,0,0,0,88,C8H10NO5PS,263.00173005,96.08799999999998,10.079999999999998,14.007,79.995,8,10,1,5,0.3650607307445357,0.038296271812348265,0.053215861039242286,0.3039196690107937,6,0,0,0,train
flurbiprofen,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,-4.29,train,TOX17231,0,train,1,1,0,1,0,1,0,0,0,92,C15H13FO2,244.089957876,180.16499999999996,13.103999999999996,0.0,31.998,15,13,0,2,0.7375800872003765,0.05364665424845965,0.0,0.13099707285120668,2,1,0,1,train
albendazole,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,-4.22,train,TOX2563,1,train,0,1,1,0,0,0,0,0,0,96,C12H15N3O2S,265.08849772,144.13199999999998,15.119999999999994,42.021,31.998,12,15,3,2,0.5432015014811297,0.056983922393324726,0.15836781765144836,0.12059335639825432,4,2,0,0,train
"diflunisal;  1-carboxy-2-hydroxy-2',4'-difluorobiphenyl",O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,-4.61,train,TOX2932,0,train,1,1,0,2,0,2,0,0,0,92,C13H8F2O3,250.044150556,156.14299999999997,8.064,0.0,47.997,13,8,0,3,0.6240727418065547,0.032230215827338135,0.0,0.19183453237410075,3,2,0,0,train
maprotiline,CNCCCC12CCC(c3ccccc31)c1ccccc12,-4.69,train,TOX25029,0,train,0,0,0,0,0,0,1,0,0,108,C20H23N,277.183049736,240.21999999999994,23.183999999999987,14.007,0.0,20,23,1,0,0.8659353810771739,0.08357274945838479,0.050491869464440835,0.0,1,1,0,0,train
"4,4'-ddd; 2,2-bis(4-chlorophenyl)-1,1-dichloroethane",Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,-7.2,train,TOX373,0,test,0,0,0,0,0,4,0,0,0,94,C14H10Cl4,317.95366104,168.15399999999997,10.079999999999998,0.0,0.0,14,10,0,0,0.525405722927329,0.0314954725258244,0.0,0.0,0,0,1,0,train
diazoxide,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,-3.36,train,TOX2914,0,test,0,0,0,0,0,1,1,0,0,74,C8H7ClN2O2S,229.991676144,96.08799999999998,7.056,28.014,31.998,8,7,2,2,0.4165496193795626,0.030588357696509392,0.12144306299745097,0.13871404047235084,3,1,0,0,train
pentabromophenol,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,-6.6,train,TOX2079,0,test,0,0,0,1,0,5,0,0,0,66,C6HBr5O,483.5944251520001,72.06599999999999,1.008,0.0,15.999,6,1,0,1,0.14749699647764086,0.0020630668061147007,0.0,0.03274504546729077,1,1,1,0,train
medazepam,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,-4.43,train,TOX28634,0,train,0,0,0,0,0,1,0,0,0,96,C16H15ClN2,270.09237616,192.17599999999996,15.119999999999994,28.014,0.0,16,15,2,0,0.7097572415728882,0.055842194095943654,0.10346317628331787,0.0,2,0,0,0,train
carbamazepine,NC(=O)N1c2ccccc2C=Cc2ccccc21,-3.29,train,TOX2731,0,train,0,1,0,0,0,0,0,1,0,88,C15H12N2O,236.094963004,180.16499999999996,12.095999999999997,28.014,15.999,15,12,2,1,0.7625257116737346,0.051194799258488015,0.11856573300490109,0.06771375606287615,1,1,0,0,train
trifluralin,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],-6.05,train,TOX1395,0,train,0,0,0,0,0,3,0,0,0,128,C13H16F3N3O4,335.10929065199997,156.14299999999997,16.127999999999993,42.021,63.996,13,16,3,4,0.4657064799183969,0.048102791083326844,0.1253303189553868,0.1908721613447784,5,0,0,0,train
trimipramine,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,-4.79,train,TOX25315,0,train,0,0,0,0,0,0,0,0,0,116,C20H26N2,294.209598832,240.21999999999994,26.207999999999984,28.014,0.0,20,26,2,0,0.8158482825140433,0.08900904082977287,0.09514267665618356,0.0,2,0,0,1,train
fentanyl,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,-3.82,train,TOX3049,0,train,0,1,0,0,0,0,0,0,0,132,C22H28N2O,336.22016351599996,264.24199999999996,28.223999999999982,28.014,15.999,22,28,2,1,0.7853149825100524,0.08388042047200563,0.08325631020063658,0.04754828681730509,2,0,0,0,train
fluoranthene,c1ccc2c(c1)-c1cccc3cccc-2c13,-5.93,train,TOX4104,0,train,0,0,0,0,0,0,0,0,0,74,C16H10,202.07825032,192.17599999999996,10.079999999999998,0.0,0.0,16,10,0,0,0.9501621707143422,0.049837829285657775,0.0,0.0,0,0,0,0,train
benomyl,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,-4.86,train,TOX3900,0,train,0,2,1,0,0,0,0,0,0,112,C14H18N4O3,290.13789043599996,168.15399999999997,18.14399999999999,56.028,47.997,14,18,4,3,0.5791962744942701,0.062495909728130364,0.1929850545771434,0.16532276120045605,5,2,0,0,train
sulpiride,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,-2.88,train,TOX22574,0,test,0,1,1,0,0,0,1,1,0,128,C15H23N3O4S,341.140927216,180.16499999999996,23.183999999999987,42.021,63.996,15,23,3,4,0.5276730720229149,0.06790204813243002,0.12307246224002949,0.18743355211710638,5,2,0,1,train
ethoxzolamide;  2-sulfamoyl-6-ethoxybenzothiazole; 6-ethoxybenzothiazole-2-sulfonamide,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,-4.03,train,TOX3021,0,train,0,0,1,0,0,0,1,1,0,86,C9H10N2O3S2,258.01328418,108.09899999999998,10.079999999999998,28.014,47.997,9,10,2,3,0.41846286059367305,0.03902076462117341,0.10844520834301112,0.18580155153992664,5,1,0,0,train
prodiamine,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],-7.07,train,TOX14210,0,train,0,0,0,0,0,3,1,1,0,134,C13H17F3N4O4,350.120189684,156.14299999999997,17.135999999999992,56.028,63.996,13,17,4,4,0.4457446110015214,0.04891848916776332,0.15994427585734386,0.18269068818745232,6,1,0,0,train
sulfamethoxypyridazine;  3-sulfa-6-methoxypyridazine,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,-2.68,train,TOX3611,0,train,0,0,1,0,0,0,2,1,0,100,C11H12N4O3S,280.063011244,132.12099999999998,12.095999999999997,56.028,47.997,11,12,4,3,0.47134055631463845,0.043152378268268225,0.19987941878427024,0.1712288938278828,6,2,0,0,train
methaqualone;  2-methyl-3-(2-tolyl)quinazolin-4-one,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,-2.92,train,TOX3279,0,train,0,0,0,0,0,0,0,0,0,94,C16H14N2O,250.110613068,192.17599999999996,14.111999999999995,28.014,15.999,16,14,2,1,0.7677795933695828,0.0563801183375216,0.11192124681883012,0.06391904147406523,3,0,0,0,train
chlordiazepoxide,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,-4.48,train,TOX26022,0,train,0,0,0,0,0,1,1,0,0,106,C16H14ClN3O,299.082539748,192.17599999999996,14.111999999999995,42.021,15.999,16,14,3,1,0.6410974076013889,0.04707750507904629,0.1401816780701959,0.05337252010768579,3,1,0,0,train
azinphos-methyl;  methyl-azinphos,COP(=S)(OC)SCn1nnc2ccccc2c1=O,-4.04,train,TOX122,0,train,0,0,0,0,0,0,0,0,0,102,C10H12N3O3PS2,317.005769874,120.10999999999997,12.095999999999997,42.021,47.997,10,12,3,3,0.3784994894936532,0.038117807217677366,0.1324196740322438,0.15125168593145347,8,0,0,0,train
azathioprine,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,-3.21,train,TOX119,0,test,0,0,0,0,0,0,0,0,0,96,C9H7N7O2S,277.038193464,108.09899999999998,7.056,98.049,31.998,9,7,7,2,0.3898704867835927,0.025448210943163498,0.3536240978977095,0.11540417428562155,8,1,0,0,train
"7,12-dimethylbenz[a]anthracene",Cc1c2ccccc2c(C)c2c1ccc1ccccc12,-6.78,train,TOX510,0,train,0,0,0,0,0,0,0,0,0,96,C20H16,256.125200512,240.21999999999994,16.127999999999993,0.0,0.0,20,16,0,0,0.9370855243653157,0.06291447563468407,0.0,0.0,0,0,1,0,train
cinnarizine;  stugeron,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,-4.2,train,TOX2821,0,test,0,0,0,0,0,0,0,0,0,142,C26H28N2,368.225248896,312.28600000000006,28.223999999999982,28.014,0.0,26,28,2,0,0.8473966417383941,0.07658659951590663,0.07601675874569903,0.0,2,0,1,0,train
ofloxacin,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,-1.27,train,TOX21085,0,train,1,1,1,1,0,1,0,0,0,138,C18H20FN3O4,361.14378433999997,216.19799999999995,20.15999999999999,42.021,63.996,18,20,3,4,0.5982682712875614,0.05578723368929053,0.11628151522111502,0.1770912602767777,7,1,0,1,train
terazosin,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,-1.8,train,TOX25493,0,test,0,1,3,0,0,0,1,1,0,150,C19H25N5O4,387.19065428000005,228.20899999999995,25.199999999999985,70.035,63.996,19,25,5,4,0.589017654346479,0.06504232913483371,0.18076347305389212,0.1651765434647945,8,1,0,1,train
xipamide,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,-3.9,train,TOX3744,0,train,0,1,0,1,0,1,1,1,0,122,C15H15ClN2O4S,354.04410564,180.16499999999996,15.119999999999994,28.014,63.996,15,15,2,4,0.5077716556515366,0.04261375646463648,0.07895382100531262,0.1803644152586559,4,3,0,0,train
alprazolam;  xanax,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,-3.6,train,TOX2577,1,train,0,0,0,0,0,1,0,0,0,108,C17H13ClN4,308.082874096,204.18699999999995,13.103999999999996,56.028,0.0,17,13,4,0,0.6612872928892514,0.042439081263845144,0.18145427694220975,0.0,4,0,0,0,train
benzo[e]pyrene,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,-7.66,train,TOX3764,0,train,0,0,0,0,0,0,0,0,0,92,C20H12,252.093900384,240.21999999999994,12.095999999999997,0.0,0.0,20,12,0,0,0.9520601150937712,0.04793988490622869,0.0,0.0,0,0,1,0,train
triazolam,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,-4.08,train,TOX26763,0,train,0,0,0,0,0,2,0,0,0,114,C17H12Cl2N4,342.043901744,204.18699999999995,12.095999999999997,56.028,0.0,17,12,4,0,0.5949209975030373,0.03524300952458647,0.163243662172911,0.0,4,0,0,0,train
methyclothiazide,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,-3.78,train,TOX3313,0,train,0,0,0,0,0,2,2,1,0,112,C9H11Cl2N3O4S2,358.956803192,108.09899999999998,11.087999999999997,42.021,63.996,9,11,3,4,0.3000716181254926,0.03077913858384871,0.11664593997401758,0.17764626197799266,5,2,0,1,train
trichlormethiazide with crystal form i,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,-3.18,train,TOX3699,0,train,0,0,0,0,0,3,3,1,0,112,C8H8Cl3N3O4S2,378.902180776,96.08799999999998,8.064,42.021,63.996,8,8,3,4,0.25242340974407734,0.021184147616520693,0.11038926922046328,0.16811764767694173,5,3,0,1,train
celecoxib,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,-4.74,train,TOX2777,0,test,0,0,0,0,0,3,1,1,0,136,C17H14F3N3O2S,381.07588234799994,204.18699999999995,14.111999999999995,42.021,31.998,17,14,3,2,0.5353913036638093,0.03700256175615331,0.11018173522926011,0.0839007916010058,4,1,0,0,train
flufenoxuron;  cascade,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,-8.09,train,TOX21978,0,train,0,2,1,0,0,7,0,0,0,172,C21H11ClF6N2O3,488.036239212,252.23099999999994,11.087999999999997,28.014,47.997,21,11,2,3,0.5160514842329024,0.02268547029181354,0.057315184411513766,0.09819936125506626,3,2,1,0,train
malononitrile;  dicyanomethane,N#CCC#N,0.25,train,TOX1907,0,train,0,0,0,0,0,0,0,0,0,24,C3H2N2,66.021798064,36.033,2.016,28.014,0.0,3,2,2,0,0.5454339040007266,0.030516325325825346,0.42404977067344807,0.0,2,0,0,0,train
retinol (all-trans);  vitamin a; vitamin a1,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,-3.81,train,TOX3556,0,train,0,0,0,1,0,0,0,0,0,116,C20H30O,286.22966558,240.21999999999994,30.23999999999998,0.0,15.999,20,30,0,1,0.838584230203973,0.10556484523090555,0.0,0.055850924565121,1,1,1,0,train
"1,4-benzoquinone;  quinone",O=C1C=CC(=O)C=C1,-0.89,train,TOX145,0,train,0,2,0,0,0,0,0,0,2,40,C6H4O2,108.021129368,72.06599999999999,4.032,0.0,31.998,6,4,0,2,0.6666851687388987,0.03730017761989343,0.0,0.2960146536412079,2,0,0,0,train
carbromal;  adalin,CCC(Br)(CC)C(=O)NC(N)=O,-2.68,train,TOX252,0,train,0,2,0,0,0,1,0,1,0,70,C7H13BrN2O2,236.016039756,84.07699999999998,13.103999999999996,28.014,31.998,7,13,2,2,0.3546101384665348,0.05526851879188685,0.11815417318650173,0.1349574224895296,2,2,0,0,train
3-chlorophenol,Oc1cccc(Cl)c1,-0.71,train,TOX4800,0,valid,0,0,0,1,0,1,0,0,0,42,C6H5ClO,128.00289246,72.06599999999999,5.04,0.0,15.999,6,5,0,1,0.5605718819521149,0.039204094649885654,0.0,0.12444966474276203,1,1,0,0,train
"endothall; 7-oxabicyclo[2.2.1]heptan-2,3-dicarboxylic  acid",O=C(O)C1C2CCC(O2)C1C(=O)O,-0.27,train,TOX4081,1,train,2,2,1,2,0,0,0,0,0,72,C8H10O5,186.05282342,96.08799999999998,10.079999999999998,0.0,79.995,8,10,0,5,0.5161498256903895,0.05414609777453091,0.0,0.42970407653507947,5,2,0,4,train
4-ethoxyphenol,CCOc1ccc(O)cc1,-1.29,train,TOX24251,0,valid,0,0,1,1,0,0,0,0,0,54,C8H10O2,138.06807956,96.08799999999998,10.079999999999998,0.0,31.998,8,10,0,2,0.695453295311437,0.07295571993109738,0.0,0.23159098475746573,2,1,0,0,train
"4-chloro-3,5-dimethylphenol;  4-chloro-3,5-xylenol",Cc1cc(O)cc(C)c1Cl,-2.67,train,TOX12316,0,train,0,0,0,1,0,1,0,0,0,54,C8H9ClO,156.034192588,96.08799999999998,9.072,0.0,15.999,8,9,0,1,0.6135417464817511,0.05792659566316758,0.0,0.10215692284116162,1,1,0,0,train
"dimetridazole;  1,2-dimethyl-5-nitroimidazole",Cc1ncc([N+](=O)[O-])n1C,-1.16,train,TOX497,0,test,0,0,0,0,0,0,0,0,0,54,C5H7N3O2,141.053826464,60.05499999999999,7.056,42.021,31.998,5,7,3,2,0.4255296535109473,0.04999645716715086,0.29774675830794306,0.22672713101395878,4,0,0,0,train
secnidazole,Cc1ncc([N+](=O)[O-])n1CC(C)O,-0.74,train,TOX25934,0,train,0,0,0,1,0,0,0,0,0,72,C7H11N3O3,185.080041212,84.07699999999998,11.087999999999997,42.021,47.997,7,11,3,3,0.4540211574496578,0.05987590653569711,0.2269160776097158,0.25918685840492917,5,1,0,1,train
benzadox;  2-(benzoylaminooxy)acetic  acid;  n-benzoyl-o-(carboxymethyl)hydroxylamine,O=C(O)CONC(=O)c1ccccc1,-0.95,train,TOX21625,0,train,1,2,0,1,0,0,0,0,0,74,C9H9NO4,195.05315776799998,108.09899999999998,9.072,14.007,63.996,9,9,1,4,0.5538596329429123,0.04648160103292445,0.07176673122444586,0.3278920347997171,4,2,0,0,train
6-mercaptopurine;  6-purinethione,S=c1[nH]cnc2[nH]cnc12,-2.95,train,TOX810,0,train,0,0,0,0,0,0,0,0,0,50,C5H4N4S,152.015667128,60.05499999999999,4.032,56.028,0.0,5,4,4,0,0.39462617129489685,0.026494592001682197,0.36816443469004223,0.0,3,2,0,0,train
"2,2-bis(ethylsulfonyl)butane;  trional",CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,-1.91,train,TOX26411,0,test,0,0,0,0,0,0,0,0,0,86,C8H18O4S2,242.064651056,96.08799999999998,18.14399999999999,0.0,63.996,8,18,0,4,0.39646479233543214,0.07486322113202563,0.0,0.264051295170035,4,0,0,0,train
oxprenolol,C=CCOc1ccccc1OCC(O)CNC(C)C,-0.32,train,TOX1093,0,train,0,0,2,1,0,0,1,0,0,106,C15H23NO3,265.167793596,180.16499999999996,23.183999999999987,14.007,47.997,15,23,1,3,0.6789634939118834,0.0873704084747487,0.052786288453494035,0.18087980915987387,4,2,0,1,train
"prometon;  2,4-bis(isopropylamino)-6-methoxy-1,3,5-triazine",COc1nc(NC(C)C)nc(NC(C)C)n1,-2.56,train,TOX2341,0,valid,0,0,1,0,0,0,2,0,0,90,C10H19N5O,225.15896022799998,120.10999999999997,19.15199999999999,70.035,15.999,10,19,5,1,0.5331208720971521,0.08500816703359132,0.31085771607130175,0.07101324479795469,6,2,0,0,train
carbendazim; methyl n-(benzimidazol-2-yl)carbamate; 2-(methoxycarbonylamino)benzimidazole,COC(=O)Nc1nc2ccccc2[nH]1,-4.52,train,TOX4729,0,valid,0,1,1,0,0,0,0,0,0,72,C9H9N3O2,191.069476528,108.09899999999998,9.072,42.021,31.998,9,9,3,2,0.5654009100894396,0.04745018044876823,0.21978659971755843,0.16736230974423347,3,2,0,0,train
chlorambucil,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,-3.4,train,TOX263,1,test,1,1,0,1,0,2,0,0,0,106,C14H19Cl2NO2,303.07928420800005,168.15399999999997,19.15199999999999,14.007,31.998,14,19,1,2,0.5527436007849659,0.0629550616829434,0.04604279182294218,0.10518149873281245,3,1,0,0,train
flurochloridone,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,-4.05,train,TOX21987,0,valid,0,1,0,0,0,5,0,0,0,104,C12H10Cl2F3NO,311.00915396,144.13199999999998,10.079999999999998,14.007,15.999,12,10,1,1,0.4617868882922484,0.03229547799229778,0.044877257960130465,0.05125945956337027,1,0,0,2,train
chloroquine,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,-2.83,train,TOX24681,0,train,0,0,0,0,0,1,1,0,0,120,C18H26ClN3,319.18152551199995,216.19799999999995,26.207999999999984,42.021,0.0,18,26,3,0,0.6758722020757781,0.081930724021508,0.1313648868325622,0.0,3,1,0,1,train
tolfenamic acid;  n-(2-methyl-3-chlorophenyl)anthranilic  acid,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,-5.06,train,TOX25409,0,train,1,1,0,1,0,1,1,0,0,92,C14H12ClNO2,261.055656304,168.15399999999997,12.095999999999997,14.007,31.998,14,12,1,2,0.6425252571568312,0.04621945068549681,0.05352148195699024,0.12226603695721952,3,2,0,0,train
paclobutrazol,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,-4.05,train,TOX4242,0,valid,0,0,0,1,0,1,0,0,0,108,C15H20ClN3O,293.12948994000004,180.16499999999996,20.15999999999999,42.021,15.999,15,20,3,1,0.6132274555987446,0.068618574666948,0.14302684157141982,0.05445578254446933,4,1,0,2,train
dicapthon;  dicaptan,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,-4.68,train,TOX21850,0,train,0,0,0,0,0,1,0,0,0,94,C8H9ClNO5PS,296.962757698,96.08799999999998,9.072,14.007,79.995,8,9,1,5,0.3228155992152014,0.030478135834654772,0.04705767731878411,0.26874983202085634,6,0,0,0,train
azamethiphos,COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21,-2.47,train,TOX14818,0,test,0,0,0,0,0,1,0,0,0,104,C9H10ClN2O5PS,323.97365673,108.09899999999998,10.079999999999998,28.014,79.995,9,10,2,5,0.33293807479318216,0.03104576169913946,0.0862813460555251,0.246379534436772,8,0,0,0,train
desmedipham,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,-4.52,train,TOX14518,0,valid,0,2,2,0,0,0,0,0,0,114,C16H16N2O4,300.111006992,192.17599999999996,16.127999999999993,28.014,63.996,16,16,2,4,0.6399168869916153,0.053703790033098664,0.0932823644585334,0.21309695851675245,4,2,0,0,train
indoprofen,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,-4.72,train,TOX25831,1,train,1,2,0,1,0,0,0,0,0,106,C17H15NO3,281.10519334,204.18699999999995,15.119999999999994,14.007,47.997,17,15,1,3,0.7258407954185936,0.05374834258169782,0.04979186736387842,0.1706189946358301,3,1,0,1,train
clozapine,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,-4.64,train,TOX2855,0,train,0,0,0,0,0,1,1,0,0,118,C18H19ClN4,326.129824288,216.19799999999995,19.15199999999999,56.028,0.0,18,19,4,0,0.6614978383323488,0.05859909249734567,0.17142804691109464,0.0,4,1,0,0,train
coumatetralyl,O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21,-4.86,train,TOX21799,0,valid,0,0,0,1,0,0,0,0,0,110,C19H16O3,292.109944372,228.20899999999995,16.127999999999993,0.0,47.997,19,16,0,3,0.7806447419732224,0.05516977156266461,0.0,0.164185486464113,3,1,0,1,train
(r)-quizalofop-ethyl,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,-5.97,train,TOX3889,0,train,0,1,3,0,0,1,0,0,0,134,C19H17ClN2O4,372.0876847040001,228.20899999999995,17.135999999999992,28.014,63.996,19,17,2,4,0.6121354691959396,0.04596467886955212,0.07514323726958647,0.17165940645050531,6,0,0,1,train
bromofenoxim,O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,-5.19,train,TOX21681,0,train,0,0,0,1,0,2,0,0,0,124,C13H7Br2N3O6,458.870159144,156.14299999999997,7.056,42.021,95.994,13,7,3,6,0.3386888261297724,0.01530512643648242,0.09114749404583727,0.20821999817796108,7,1,0,0,train
dithianon,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N,-6.33,train,TOX20270,0,valid,0,0,0,0,0,0,0,0,0,94,C14H4N2O2S2,295.971419368,168.15399999999997,4.032,28.014,31.998,14,4,2,2,0.5674513721096606,0.013606360433567753,0.09453585842905927,0.10798023838127505,6,0,0,0,train
amantadine;  1-aminoadamantane,NC12CC3CC(CC(C3)C1)C2,-1.85,train,TOX2117,0,valid,0,0,0,0,0,0,1,1,0,62,C10H17N,151.136099544,120.10999999999997,17.135999999999992,14.007,0.0,10,17,1,0,0.7940999517364944,0.11329362062240084,0.09260642764110465,0.0,1,1,0,0,train
pentadecanoic acid,CCCCCCCCCCCCCCC(=O)O,-4.31,train,TOX1652,0,train,1,1,0,1,0,0,0,0,0,102,C15H30O2,242.2245802,180.16499999999996,30.23999999999998,0.0,31.998,15,30,0,2,0.7432457519090111,0.12475093130035515,0.0,0.13200331679063382,2,1,1,0,train
"2,6-diaminopyridine",Nc1cccc(N)n1,-0.08,train,TOX20127,0,train,0,0,0,0,0,0,2,2,0,42,C5H7N3,109.06399722399999,60.05499999999999,7.056,42.021,0.0,5,7,3,0,0.5502968881721216,0.06465564637319941,0.38504746545467866,0.0,3,2,0,0,train
"1,2-dicyanobenzene;  phthalonitrile",N#Cc1ccccc1C#N,-2.38,train,TOX9604,0,train,0,0,0,0,0,0,0,0,0,46,C8H4N2,128.037448128,96.08799999999998,4.032,28.014,0.0,8,4,2,0,0.7499024458769726,0.0314670579237361,0.21863049619929142,0.0,2,0,0,0,train
phenylglyoxal (monohydrate),O=CC(=O)c1ccccc1,-0.74,train,TOX5888,0,train,0,2,0,0,0,0,0,0,1,50,C8H6O2,134.036779432,96.08799999999998,6.048,0.0,31.998,8,6,0,2,0.7163582685970745,0.04508923911908987,0.0,0.2385524922838356,2,0,0,0,train
phthalaldehyde,O=Cc1ccccc1C=O,-1.34,train,TOX12514,1,valid,0,2,0,0,0,0,0,0,0,50,C8H6O2,134.036779432,96.08799999999998,6.048,0.0,31.998,8,6,0,2,0.7163582685970746,0.04508923911908988,0.0,0.23855249228383565,2,0,0,0,train
dopamine;  3-hydroxytyramine,NCCc1ccc(O)c(O)c1,0.12,train,TOX2420,0,test,0,0,0,2,0,0,1,1,0,60,C8H11NO2,153.078978592,96.08799999999998,11.087999999999997,14.007,31.998,8,11,1,2,0.6272840626448449,0.07238495635881734,0.09144084449115752,0.20889013650518018,3,3,0,0,train
3-methylsalicylic acid; 2-hydroxy-3-methylbenzoic acid,Cc1cccc(C(=O)O)c1O,-2.04,train,TOX18686,0,train,1,1,0,2,0,0,0,0,0,58,C8H8O3,152.047344116,96.08799999999998,8.064,0.0,47.997,8,8,0,3,0.6315388204983272,0.053000676967972185,0.0,0.3154605025337005,3,2,0,0,train
"2,4-dihydroxybenzoic  acid;  beta-resorcylic  acid",O=C(O)c1ccc(O)cc1O,-1.41,train,TOX5074,0,test,1,1,0,3,0,0,0,0,0,58,C7H6O4,154.026608672,84.07699999999998,6.048,0.0,63.996,7,6,0,4,0.5455259179475866,0.03924189435573349,0.0,0.41523218769667997,4,3,0,0,train
"2,3-pyridinedicarboxylic  acid;  quinolinic  acid",O=C(O)c1cccnc1C(=O)O,-1.48,train,TOX21327,0,train,2,2,0,2,0,0,0,0,0,62,C7H5NO4,167.02185764,84.07699999999998,5.04,14.007,63.996,7,5,1,4,0.5030935854475825,0.030157970320727624,0.08381402584968886,0.38293441838200104,5,2,0,0,train
4-acetylphenyl acetate;  acetic acid 4-acetylphenyl ester;  4-acetoxyacetophenone,CC(=O)Oc1ccc(C(C)=O)cc1,-1.52,train,TOX24534,0,valid,0,2,1,0,0,0,0,0,1,68,C10H10O3,178.06299418,120.10999999999997,10.079999999999998,0.0,47.997,10,10,0,3,0.6740671317211693,0.0565697834297676,0.0,0.2693630848490631,3,0,0,0,train
4-aminotoluene-2-sulfonic acid,Cc1ccc(N)cc1S(=O)(=O)O,-1.62,train,TOX24523,0,train,0,0,0,0,0,0,1,1,0,66,C7H9NO3S,187.030314148,84.07699999999998,9.072,14.007,47.997,7,9,1,3,0.4490812947334686,0.048456361499839756,0.07481572481572482,0.25636684114944985,4,2,0,0,train
aziprotryne,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,-3.48,train,TOX21615,0,train,0,0,0,0,0,0,1,0,0,80,C7H11N7S,225.07966435199998,84.07699999999998,11.087999999999997,98.049,0.0,7,11,7,0,0.3732094584097193,0.04921853152285366,0.4352297796973557,0.0,6,1,0,0,train
mepivacaine,Cc1cccc(C)c1NC(=O)C1CCCCN1C,-1.99,train,TOX11566,0,test,0,1,0,0,0,0,0,0,0,98,C15H22N2O,246.173213324,180.16499999999996,22.175999999999988,28.014,15.999,15,22,2,1,0.7313256533281376,0.09001680508536493,0.11371441096958038,0.06494313061691713,2,1,0,1,train
amiloride,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,-2.87,train,TOX4452,0,train,0,1,0,0,0,1,3,3,0,80,C6H8ClN7O,229.04788555599998,72.06599999999999,8.064,98.049,15.999,6,8,7,1,0.31383393357168676,0.03511720978439323,0.42698503250867703,0.06967264872774147,6,5,0,0,train
biphenyl-4-ylacetic acid;  4-biphenylacetic  acid,O=C(O)Cc1ccc(-c2ccccc2)cc1,-3.73,train,TOX25389,0,train,1,1,0,1,0,0,0,0,0,80,C14H12O2,212.083729624,168.15399999999997,12.095999999999997,0.0,31.998,14,12,0,2,0.7922524593871318,0.056989936300930966,0.0,0.15075760431193697,2,1,0,0,train
mepanipyrim;  2-anilino-4-methyl-6-(1-propynyl)pyrimidine,CC#Cc1cc(C)nc(Nc2ccccc2)n1,-4.6,train,TOX22121,0,train,0,0,0,0,0,0,1,0,0,84,C14H13N3,223.110947416,168.15399999999997,13.103999999999996,42.021,0.0,14,13,3,0,0.7531115778913375,0.05868890491268769,0.18819951719597452,0.0,3,1,0,0,train
"rufinamide;  1-(2,6-difluorobenzyl)-1h-1,2,3-triazole-4-carboxamide",NC(=O)c1cn(Cc2c(F)cccc2F)nn1,-3.5,train,TOX26506,0,train,0,1,0,0,0,2,0,1,0,88,C10H8F2N4O,238.066617316,120.10999999999997,8.064,56.028,15.999,10,8,4,1,0.5042464850522885,0.03385433065907631,0.2352170682250406,0.06716709278454389,4,1,0,0,train
"quinclorac; 3,7-dichloro-8-carboxyquinoline; 3,7-dichloro-8-quinolinecarboxylic acid",O=C(O)c1c(Cl)ccc2cc(Cl)cnc12,-3.57,train,TOX12641,0,train,1,1,0,1,0,2,0,0,0,76,C10H5Cl2NO2,240.96973376,120.10999999999997,5.04,14.007,31.998,10,5,1,2,0.4961972395387938,0.020821197962497057,0.057865579337439736,0.13218981992142476,3,1,0,0,train
isoxsuprine,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,-1.53,train,TOX25328,0,test,0,0,1,2,0,0,1,0,0,118,C18H23NO3,301.167793596,216.19799999999995,23.183999999999987,14.007,47.997,18,23,1,3,0.7173458621170191,0.07692460830960955,0.0464752841870558,0.15925424538631522,4,3,0,3,train
zileuton,CC(c1cc2ccccc2s1)N(O)C(N)=O,-3.37,train,TOX3752,0,train,0,1,0,0,0,0,0,1,0,84,C11H12N2O2S,236.061948624,132.12099999999998,12.095999999999997,28.014,31.998,11,12,2,2,0.5591334597284762,0.051190032840166565,0.11855469411246912,0.1354149033415716,3,2,0,1,train
etodolac,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,-3.31,train,TOX615,0,train,1,1,1,1,0,0,0,0,0,112,C17H21NO3,287.152143532,204.18699999999995,21.16799999999999,14.007,47.997,17,21,1,3,0.7105641375422379,0.07366395345195378,0.048743905706798804,0.16702800329900924,3,2,0,1,train
"tolcapone;  3,4-dihydroxy-4'-methyl-5-nitrobenzophenone",Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,-4.17,train,TOX3685,0,train,0,1,0,2,0,0,0,0,1,102,C14H11NO5,273.06372245200004,168.15399999999997,11.087999999999997,14.007,79.995,14,11,1,5,0.6153986912795889,0.040579116101359954,0.05126187583258919,0.29276031678646197,5,2,0,0,train
carprofen;  6-chloro-alpha-methyl-9h-carbazole-2-acetic acid,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,-4.7,train,TOX25871,0,train,1,1,0,1,0,1,0,0,0,96,C15H12ClNO2,273.05565630399997,180.16499999999996,12.095999999999997,14.007,31.998,15,12,1,2,0.6582115234967246,0.04419130568210463,0.0511729182117427,0.11690090932671829,2,2,0,1,train
"danthron;  1,8-dihydroxyanthraquinone",O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,-5.19,train,TOX328,0,train,0,2,0,2,0,0,0,0,2,88,C14H8O4,240.042258736,168.15399999999997,8.064,0.0,63.996,14,8,0,4,0.7000174844097347,0.03357006669053428,0.0,0.2664124488997311,4,2,0,0,train
norfloxacin,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,-2.76,train,TOX17680,0,test,1,1,0,1,0,1,1,0,0,122,C16H18FN3O3,319.133219656,192.17599999999996,18.14399999999999,42.021,47.997,16,18,3,3,0.6017987323696669,0.056817897136558326,0.13158867149334869,0.15030250269308815,6,2,0,0,train
imazaquine,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,-3.72,train,TOX4152,0,train,1,2,0,1,0,0,0,0,0,118,C17H17N3O3,311.126991404,204.18699999999995,17.135999999999992,42.021,47.997,17,17,3,3,0.6558307450673054,0.055039329866609255,0.13496776845966318,0.15416215660642188,5,2,0,1,train
lomefloxacin,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,-2.33,train,TOX25527,0,train,1,1,0,1,0,2,1,0,0,134,C17H19F2N3O3,351.139447908,204.18699999999995,19.15199999999999,42.021,47.997,17,19,3,3,0.5811448884739847,0.054509282687211974,0.11959766958016582,0.13660620515549887,6,2,0,1,train
enrofloxacin,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,-3.18,train,TOX25619,0,train,1,1,0,1,0,1,0,0,0,138,C19H22FN3O3,359.16451978400005,228.20899999999995,22.175999999999988,42.021,47.997,19,22,3,3,0.6349704090973588,0.06170266638100612,0.11691954112537245,0.13354720771505918,6,1,0,0,train
"acetrizoic  acid;  3-acetylamino-2,4,6-triiodobenzoic  acid",CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,-2.64,train,TOX2549,0,train,1,2,0,1,0,3,0,0,0,86,C9H6I3NO3,556.7481870519999,108.09899999999998,6.048,14.007,47.997,9,6,1,3,0.19412135480360512,0.010860840098911221,0.02515340397907564,0.08619175632067491,3,2,1,0,train
fleroxacin,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,-2.73,train,TOX26714,0,train,1,1,0,1,0,3,0,0,0,140,C17H18F3N3O3,369.130026096,204.18699999999995,18.14399999999999,42.021,47.997,17,18,3,3,0.5528384184890464,0.04912506802619782,0.11377229296345126,0.12995237489271483,6,1,0,0,train
s-(-)-nadifloxacin;  jinofloxacin,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,-3.78,train,TOX26483,0,valid,1,1,0,2,0,1,0,0,0,138,C19H21FN2O4,360.148535372,228.20899999999995,21.16799999999999,28.014,63.996,19,21,2,4,0.6332366774421796,0.058737183845054546,0.07773353496954644,0.17757675818915877,6,2,0,1,train
chlorsulfuron,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,-1.71,train,TOX3980,0,valid,0,1,1,0,0,1,0,0,0,122,C12H12ClN5O4S,357.02985254400005,144.13199999999998,12.095999999999997,70.035,63.996,12,12,5,4,0.40285203994644725,0.033808580157024294,0.19574933129110425,0.17887019640616134,7,2,0,0,train
"quercetin dihydrate; 3,5,7,3',4'-pentahydroxyflavone*2h2o; meletin; sophoretin",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,-1.99,train,TOX1219,0,train,0,0,0,5,0,0,0,0,0,112,C15H10O7,302.04265266,180.16499999999996,10.079999999999998,0.0,111.993,15,10,0,7,0.5961030710896709,0.03335120004764456,0.0,0.3705457288626843,7,5,0,0,train
miconazole,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,-5.08,train,TOX3319,0,train,0,0,1,0,0,4,0,0,0,130,C18H14Cl4N2O,413.98602378799995,216.19799999999995,14.111999999999995,28.014,15.999,18,14,2,1,0.5195381306547152,0.0339120718036214,0.06731949968159369,0.03844665793552572,3,0,1,1,train
valdecoxib,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,-4.52,train,TOX24226,0,train,0,0,0,0,0,0,1,1,0,112,C16H14N2O3S,314.07251330799994,192.17599999999996,14.111999999999995,28.014,47.997,16,14,2,3,0.611312928242876,0.04489035073767517,0.08911269030365877,0.15267872479848327,4,1,0,0,train
bumetanide,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,-3.56,train,TOX2699,0,test,1,1,1,1,0,0,2,1,0,134,C17H20N2O5S,364.10929274,204.18699999999995,20.15999999999999,28.014,79.995,17,20,2,5,0.5603021763170819,0.055320328299805405,0.07687220619993797,0.21951139198129643,6,3,0,0,train
tamoxifen,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,-8.49,train,TOX14187,0,train,0,0,1,0,0,0,0,0,0,144,C26H29NO,371.224914548,312.28600000000006,29.23199999999998,14.007,15.999,26,29,1,1,0.8405540422691402,0.07868132341383055,0.03770146746912716,0.04306316684790216,2,0,1,0,train
midazolam,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,-4.13,train,TOX27824,1,train,0,0,0,0,0,2,0,0,0,114,C18H13ClFN3,325.07820331600004,216.19799999999995,13.103999999999996,42.021,0.0,18,13,3,0,0.6636441213847634,0.040224204509874927,0.12898819426964703,0.0,3,0,0,0,train
"amidotrizoic  acid;  diatrizoic acid;  3,5-diacetamido-2,4,6-triiodobenzoic acid",CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,-2.01,train,TOX28886,0,train,1,3,0,1,0,3,0,0,0,108,C11H9I3N2O4,613.769650768,132.12099999999998,9.072,28.014,63.996,11,9,2,4,0.2152105747538339,0.014777290015718782,0.045631724261501985,0.10424244398654534,4,3,1,0,train
tenoxicam,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,-3.88,train,TOX25486,0,test,0,1,0,1,0,0,0,0,0,114,C13H11N3O4S2,337.019097832,156.14299999999997,11.087999999999997,42.021,63.996,13,11,3,4,0.462807737223681,0.032864823849523675,0.12455021311154713,0.18968409695834393,6,2,0,0,train
chlorfluazuron;  atabron,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,-8.65,train,TOX21772,0,train,0,2,1,0,0,8,0,0,0,178,C20H9Cl3F5N3O3,538.9629652880001,240.21999999999994,9.072,42.021,47.997,20,9,3,3,0.444309629544685,0.016779522767585476,0.07772181726374662,0.08877499495985451,4,2,2,0,train
bromadiolone,O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,-4.45,train,TOX12589,0,valid,0,0,0,2,0,1,0,0,0,174,C30H23BrO4,526.077971316,360.33000000000015,23.183999999999987,0.0,63.996,30,23,0,4,0.6832014318922138,0.04395787749282344,0.0,0.12133921359690868,4,2,2,2,train
iodipamide;  adipiodone,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,-3.39,train,TOX3153,0,train,2,4,0,2,0,6,0,0,0,182,C20H14I6N2O6,1139.512024168,240.21999999999994,14.111999999999995,28.014,95.994,20,14,2,6,0.21076292986969225,0.012381510558326104,0.024578772447629505,0.0842226987341239,6,4,2,0,train
tetradecane,CCCCCCCCCCCCCC,-7.456,train,TOX7267,0,train,0,0,0,0,0,0,0,0,0,86,C14H30,198.23475095999999,168.15399999999997,30.23999999999998,0.0,0.0,14,30,0,0,0.8475760355655918,0.15242396443440825,0.0,0.0,0,0,1,0,train
dichlorvos,COP(=O)(OC)OC=C(Cl)Cl,-1.344,train,TOX449,0,train,0,0,0,0,0,2,0,0,0,66,C4H7Cl2O4P,219.94590069400002,48.044,7.056,0.0,63.996,4,7,0,4,0.21741727608428063,0.031931069437404966,0.0,0.2896061110708855,4,0,0,0,train
phoxim,CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1,-4.63,train,TOX14324,0,train,0,0,0,0,0,0,0,0,0,102,C12H15N2O3PS,298.05409997,144.13199999999998,15.119999999999994,28.014,47.997,12,15,2,3,0.4831715297146535,0.05068654795108344,0.09391090967603519,0.16089961918043338,6,0,0,0,train
metribuzin,CSc1nnc(C(C)(C)C)c(=O)n1N,-2.245,train,TOX4204,0,test,0,0,0,0,0,0,1,1,0,78,C8H14N4OS,214.088832068,96.08799999999998,14.111999999999995,56.028,15.999,8,14,4,1,0.4483933287912867,0.06585345366645821,0.2614538904495693,0.07465911318095701,6,1,0,0,train
pirimiphos-methyl,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,-4.133,train,TOX4266,0,test,0,0,0,0,0,0,0,0,0,108,C11H20N3O3PS,305.09629913,132.12099999999998,20.15999999999999,42.021,47.997,11,20,3,3,0.4327012510643871,0.06602475928473173,0.1376203576341128,0.15719198270780113,7,0,0,0,train
diclofop-methyl,COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,-3.834,train,TOX12605,0,valid,0,1,3,0,0,2,0,0,0,116,C16H14Cl2O4,340.026914288,192.17599999999996,14.111999999999995,0.0,63.996,16,14,0,4,0.5632521468976228,0.04136111843840673,0.0,0.18756704475512176,4,0,0,1,train
metsulfuron-methyl,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,-1.604,train,TOX3864,0,test,0,2,2,0,0,0,0,0,0,138,C14H15N5O6S,381.0743042000001,168.15399999999997,15.119999999999994,70.035,95.994,14,15,5,6,0.4409208904738179,0.03964653748328392,0.18364055903715545,0.2517083147599443,9,2,0,0,train
benzotrifluoride,FC(F)(F)c1ccccc1,-2.511,train,TOX4589,0,train,0,0,0,0,0,3,0,0,0,54,C7H5F3,146.03433482,84.07699999999998,5.04,0.0,0.0,7,5,0,0,0.5754323767546591,0.03449432280937096,0.0,0.0,0,0,0,0,train
dimethylamine,CNC,1.558,train,TOX7163,0,valid,0,0,0,0,0,0,1,0,0,20,C2H7N,45.057849223999995,24.022,7.056,14.007,0.0,2,7,1,0,0.5328157923921482,0.15650438061439503,0.3106798269934568,0.0,1,1,0,0,train
trichloroacetic acid,O=C(O)C(Cl)(Cl)Cl,0.519,train,TOX1378,0,train,1,1,0,1,0,3,0,0,0,42,C2HCl3O2,161.904212312,24.022,1.008,0.0,31.998,2,1,0,2,0.14702516112052977,0.0061694014823700785,0.0,0.19584177443737874,2,1,0,0,train
p-hydroxypropiophenone,CCC(=O)c1ccc(O)cc1,-2.639,train,TOX3426,0,test,0,1,0,1,0,0,0,0,1,58,C9H10O2,150.06807956,108.09899999999998,10.079999999999998,0.0,31.998,9,10,0,2,0.719810623464312,0.06712079745899838,0.0,0.21306857907668952,2,1,0,0,train
1-lauryl-2-pyrrolodone,CCCCCCCCCCCCN1CCCC1=O,-4.67,train,TOX22206,0,train,0,1,0,0,0,0,0,0,0,106,C16H31NO,253.24056461200001,192.17599999999996,31.24799999999998,14.007,15.999,16,31,1,1,0.7583001223217457,0.12330031961488375,0.05526969971984376,0.06312985834352683,1,0,0,0,train
benznidazole,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,-2.813,train,TOX26570,0,test,0,1,0,0,0,0,0,0,0,98,C12H12N4O3,260.090940244,144.13199999999998,12.095999999999997,56.028,47.997,12,12,4,3,0.5538149416145058,0.04647785039941901,0.21528282094730897,0.18442438703876612,5,1,0,0,train
disperse violet 1,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,-5.859,train,TOX21252,0,train,0,2,0,0,0,0,2,2,2,88,C14H10N2O2,238.07422756,168.15399999999997,10.079999999999998,28.014,31.998,14,10,2,2,0.7057998875112277,0.042309209808349346,0.11758434559237091,0.13430655708805184,4,2,0,0,train
prasterone,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O,-4.122,train,TOX379,0,train,0,1,0,1,0,0,0,0,1,116,C19H28O2,288.208930136,228.20899999999995,28.223999999999982,0.0,31.998,19,28,0,2,0.7912082959182609,0.09785355943015826,0.0,0.11093814465158043,2,1,0,6,train
ethyl methanesulfonate,CCOS(C)(=O)=O,0.402,train,TOX5309,0,train,0,0,0,0,0,0,0,0,0,44,C3H8O3S,124.019415116,36.033,8.064,0.0,47.997,3,8,0,3,0.29021190228815813,0.06494793050958031,0.0,0.3865706622852587,3,0,0,0,train
2-nitropropane,CC(C)[N+](=O)[O-],-0.615,train,TOX981,0,train,0,0,0,0,0,0,0,0,0,36,C3H7NO2,89.047678464,36.033,7.056,14.007,31.998,3,7,1,2,0.40443800929355517,0.07919725234022494,0.1572159741396727,0.3591487642265473,2,0,0,0,train
terpin,CC1(O)CCC(C(C)(C)O)CC1,-1.634,train,TOX3643,0,train,0,0,0,2,0,0,0,0,0,72,C10H20O2,172.14632988,120.10999999999997,20.15999999999999,0.0,31.998,10,20,0,2,0.6972275756379595,0.11702695799568111,0.0,0.18574546636635944,2,2,0,0,train
"1,2,4,5-benzenetetracarboxylic acid",O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,-1.259,train,TOX24466,0,train,4,4,0,4,0,0,0,0,0,94,C10H6O8,254.00626715200002,120.10999999999997,6.048,0.0,127.99199999999999,10,6,0,8,0.4725949242573283,0.02379697029313398,0.0,0.5036081054495377,8,4,0,0,train
piperine,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,-3.853,train,TOX1805,1,train,0,1,2,0,0,0,0,0,0,110,C17H19NO3,285.136493468,204.18699999999995,19.15199999999999,14.007,47.997,17,19,1,3,0.7155844019303083,0.06711922142824597,0.049088290233157986,0.16820808640828755,3,0,0,0,train
"1,2-dibromo-3-chloropropane",ClCC(Br)CBr,-2.374,train,TOX413,0,train,0,0,0,0,0,3,0,0,0,38,C3H5Br2Cl,233.84465204,36.033,5.04,0.0,0.0,3,5,0,0,0.15246642463631982,0.021325750844144307,0.0,0.0,0,0,0,1,train
"1,3-dichloro-2-propanol",OC(CCl)CCl,-0.115,train,TOX5010,0,train,0,0,0,1,0,2,0,0,0,38,C3H6Cl2O,127.979570172,36.033,6.048,0.0,15.999,3,6,0,1,0.2793558990898237,0.04688880963825532,0.0,0.12403671716310298,1,1,0,0,train
"benzene, (trichloromethyl)-",ClC(Cl)(Cl)c1ccccc1,-3.567,train,TOX148,0,train,0,0,0,0,0,3,0,0,0,54,C7H5Cl3,193.9456832,84.07699999999998,5.04,0.0,0.0,7,5,0,0,0.4301141828152815,0.0257832163539258,0.0,0.0,0,0,0,0,train
"benzene, 1,1'- oxybis(methylene) bis-",c1ccc(COCc2ccccc2)cc1,-3.695,train,TOX5819,0,test,0,0,1,0,0,0,0,0,0,76,C14H14O,198.104465068,168.15399999999997,14.111999999999995,0.0,15.999,14,14,0,1,0.8481275061155522,0.07117746450457718,0.0,0.08069502937987037,1,0,0,0,train
2-methylpentane,CCCC(C)C,-3.74,train,TOX9143,0,valid,0,0,0,0,0,0,0,0,0,38,C6H14,86.109550448,72.06599999999999,14.111999999999995,0.0,0.0,6,14,0,0,0.8362459096289075,0.16375409037109234,0.0,0.0,0,0,0,0,train
"4-heptanol, 2,6-dimethyl-",CC(C)CC(O)CC(C)C,-2.1590000000000003,train,TOX6802,0,test,0,0,0,1,0,0,0,0,0,62,C9H20O,144.15141526,108.09899999999998,20.15999999999999,0.0,15.999,9,20,0,1,0.7493449236784095,0.1397496152726365,0.0,0.110905461048954,1,1,0,0,train
"1,2-ethanediamine, n-(2-aminoethyl)-n'- 2-",NCCNCCNCCNCCN,0.723,train,TOX6108,0,train,0,0,0,0,0,0,5,2,0,80,C8H23N5,189.19534573599998,96.08799999999998,23.183999999999987,70.035,0.0,8,23,5,0,0.507577638439149,0.12246773759026337,0.3699546239705875,0.0,5,5,0,0,train
thebaine,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,-2.661,train,TOX26099,0,train,0,0,3,0,0,0,0,0,0,120,C19H21NO3,311.152143532,228.20899999999995,21.16799999999999,14.007,47.997,19,21,1,3,0.7328931437692087,0.06798102645954632,0.04498347683384664,0.15414235293739825,4,0,0,3,train
"benzene, 1-methoxy-2,4-dinitro-",COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],-3.107,train,TOX21366,0,train,0,0,1,0,0,0,0,0,0,74,C7H6N2O5,198.027671292,84.07699999999998,6.048,28.014,79.995,7,6,2,5,0.4243441307398023,0.03052479634994499,0.14138916087092573,0.40374191203932697,5,0,0,0,train
"1,3-propanediol, 2-(hydroxymethyl)-2-nitro-",O=[N+]([O-])C(CO)(CO)CO,0.821,train,TOX7034,0,train,0,0,0,3,0,0,0,0,0,60,C4H9NO5,151.048072388,48.044,9.072,14.007,79.995,4,9,1,5,0.3179237417117749,0.060032557339297764,0.09268915681785095,0.5293545441310764,5,3,0,0,train
pregnenolone,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,-4.652,train,TOX16541,0,test,0,1,0,1,0,0,0,0,1,128,C21H32O2,316.240230264,252.23099999999994,32.25599999999998,0.0,31.998,21,32,0,2,0.796976160007583,0.10191952225223935,0.0,0.10110431774017724,2,1,0,7,train
tert-butyl chloride,CC(C)(C)Cl,-1.507,train,TOX3937,0,train,0,0,0,0,0,1,0,0,0,32,C4H9Cl,92.039277968,48.044,9.072,0.0,0.0,4,9,0,0,0.5190074430965009,0.09800257105510483,0.0,0.0,0,0,0,0,train
chlorobenzilate,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,-4.512,train,TOX299,0,train,0,1,1,1,0,2,0,0,0,110,C16H14Cl2O3,324.03199966799997,192.17599999999996,14.111999999999995,0.0,47.997,16,14,0,3,0.5909634645485267,0.04339603494561656,0.0,0.1475963356919472,3,1,0,0,train
"2h-pyran-2,4-(3h)-dione, 3-acetyl-6-methyl-",CC(=O)C1C(=O)C=C(C)OC1=O,-1.226,train,TOX14,0,train,0,3,1,0,0,0,0,0,2,64,C8H8O4,168.042258736,96.08799999999998,8.064,0.0,63.996,8,8,0,4,0.571448961629041,0.04795775150462689,0.0,0.38059328686633215,4,0,0,1,train
megestrol acetate,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,-5.284,train,TOX20683,0,train,0,3,1,0,0,0,0,0,2,152,C24H32O4,384.230059504,288.264,32.25599999999998,0.0,63.996,24,32,0,4,0.7496801173423208,0.08388727647224031,0.0,0.1664326061854382,4,0,0,6,train
"butanedioic acid, 2,2-dimethyl-",CC(C)(CC(=O)O)C(=O)O,-0.32,train,TOX1581,0,test,2,2,0,2,0,0,0,0,0,58,C6H10O4,146.0579088,72.06599999999999,10.079999999999998,0.0,63.996,6,10,0,4,0.4931231268218581,0.0689740115777805,0.0,0.4379028616003613,4,2,0,0,train
butachlor,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,-4.1930000000000005,train,TOX14402,0,train,0,1,1,0,0,1,0,0,0,118,C17H26ClNO2,311.16520675199996,204.18699999999995,26.207999999999984,14.007,31.998,17,26,1,2,0.6547540026871632,0.08403959557868604,0.044915392829313804,0.10260603553597367,2,0,0,0,train
secbumeton,CCNc1nc(NC(C)CC)nc(OC)n1,-2.575,train,TOX17594,0,valid,0,0,1,0,0,0,2,0,0,90,C10H19N5O,225.15896022799998,120.10999999999997,19.15199999999999,70.035,15.999,10,19,5,1,0.5331208720971522,0.08500816703359133,0.3108577160713018,0.0710132447979547,6,2,0,1,train
tebuthiuron,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,-1.997,train,TOX4316,0,train,0,1,0,0,0,0,0,0,0,84,C9H16N4OS,228.104482132,108.09899999999998,16.127999999999993,56.028,15.999,9,16,4,1,0.47345185068390544,0.07063739209271155,0.24539135690540947,0.07007239807113669,4,1,0,0,train
"2,2-dimethylbutane",CCC(C)(C)C,-3.55,train,TOX5111,0,train,0,0,0,0,0,0,0,0,0,38,C6H14,86.109550448,72.06599999999999,14.111999999999995,0.0,0.0,6,14,0,0,0.8362459096289077,0.16375409037109237,0.0,0.0,0,0,0,0,train
"1,2,4-trimethylbenzene",Cc1ccc(C)c(C)c1,-3.31,train,TOX1402,0,train,0,0,0,0,0,0,0,0,0,48,C9H12,120.093900384,108.09899999999998,12.095999999999997,0.0,0.0,9,12,0,0,0.8993635342568325,0.10063646574316733,0.0,0.0,0,0,0,0,train
"1,4-diethylbenzene",CCc1ccc(CC)cc1,-3.75,train,TOX6711,0,valid,0,0,0,0,0,0,0,0,0,54,C10H14,134.109550448,120.10999999999997,14.111999999999995,0.0,0.0,10,14,0,0,0.8948607530807169,0.10513924691928296,0.0,0.0,0,0,0,0,train
p-isopropyltoluene,Cc1ccc(C(C)C)cc1,-3.77,train,TOX6645,0,test,0,0,0,0,0,0,0,0,0,54,C10H14,134.109550448,120.10999999999997,14.111999999999995,0.0,0.0,10,14,0,0,0.8948607530807168,0.10513924691928293,0.0,0.0,0,0,0,0,train
diphenylmethane,c1ccc(Cc2ccccc2)cc1,-4.17,train,TOX21891,0,train,0,0,0,0,0,0,0,0,0,64,C13H12,168.093900384,156.14299999999997,12.095999999999997,0.0,0.0,13,12,0,0,0.9281022830615967,0.07189771693840308,0.0,0.0,0,0,0,0,train
fluorene,c1ccc2c(c1)Cc1ccccc1-2,-4.91,train,TOX4105,0,test,0,0,0,0,0,0,0,0,0,62,C13H10,166.07825032,156.14299999999997,10.079999999999998,0.0,0.0,13,10,0,0,0.9393585725200483,0.060641427479951625,0.0,0.0,0,0,0,0,train
dichloromethane,ClCCl,-0.63,train,TOX868,0,train,0,0,0,0,0,2,0,0,0,20,CH2Cl2,83.953355424,12.011,2.016,0.0,0.0,1,2,0,0,0.14141735250138346,0.02373635689308043,0.0,0.0,0,0,0,0,train
chlorodibromomethane,ClC(Br)Br,-1.9,train,TOX300,0,test,0,0,0,0,0,3,0,0,0,26,CHBr2Cl,205.813351912,12.011,1.008,0.0,0.0,1,1,0,0,0.0576675628961014,0.004839638947570578,0.0,0.0,0,0,0,0,train
"1,2-dibromoethane",BrCCBr,-1.68,train,TOX415,0,valid,0,0,0,0,0,2,0,0,0,26,C2H4Br2,185.867974328,24.022,4.032,0.0,0.0,2,4,0,0,0.12787045810222397,0.02146256294514058,0.0,0.0,0,0,0,0,train
1-chlorobutane,CCCCCl,-2.03,train,TOX206,0,train,0,0,0,0,0,1,0,0,0,32,C4H9Cl,92.039277968,48.044,9.072,0.0,0.0,4,9,0,0,0.519007443096501,0.09800257105510485,0.0,0.0,0,0,0,0,train
"1,2-dichloroethylene",ClC=CCl,-1.3,train,TOX4991,0,train,0,0,0,0,0,2,0,0,0,24,C2H2Cl2,95.953355424,24.022,2.016,0.0,0.0,2,2,0,0,0.24779254002310605,0.020795510810364744,0.0,0.0,0,0,0,0,train
trichloroethylene,ClC=C(Cl)Cl,-1.96,train,TOX1382,0,valid,0,0,0,0,0,3,0,0,0,30,C2HCl3,129.914383072,24.022,1.008,0.0,0.0,2,1,0,0,0.18283113502652426,0.0076718751189216745,0.0,0.0,0,0,0,0,train
"2,2',4,4'5,5'-PCB",Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl,-8.56,train,TOX12180,0,test,0,0,0,0,0,6,0,0,0,94,C12H4Cl6,357.844416208,144.13199999999998,4.032,0.0,0.0,12,4,0,0,0.3993881656607976,0.011172627063693949,0.0,0.0,0,0,1,0,train
2-methylpropanol,CC(C)CO,0.04,train,TOX1759,0,train,0,0,0,1,0,0,0,0,0,32,C4H10O,74.07316494,48.044,10.079999999999998,0.0,15.999,4,10,0,1,0.6481658864320117,0.13599017848710926,0.0,0.21584393508087912,1,1,0,0,train
2-methyl-1-pentanol,CCCC(C)CO,-1.11,train,TOX6714,0,train,0,0,0,1,0,0,0,0,0,44,C6H14O,102.104465068,72.06599999999999,14.111999999999995,0.0,15.999,6,14,0,1,0.70530549928066,0.13811327402448687,0.0,0.15658122669485305,1,1,0,1,train
2-ethyl-1-butanol,CCC(CC)CO,-1.17,train,TOX21416,0,test,0,0,0,1,0,0,0,0,0,44,C6H14O,102.104465068,72.06599999999999,14.111999999999995,0.0,15.999,6,14,0,1,0.70530549928066,0.13811327402448687,0.0,0.15658122669485305,1,1,0,0,train
propanal,CCC=O,0.58,train,TOX1658,0,train,0,1,0,0,0,0,0,0,0,24,C3H6O,58.041864812,36.033,6.048,0.0,15.999,3,6,0,1,0.6204028925619836,0.10413223140495868,0.0,0.27546487603305786,1,0,0,0,train
pentanal,CCCCC=O,-0.85,train,TOX1653,0,valid,0,1,0,0,0,0,0,0,0,36,C5H10O,86.07316494,60.05499999999999,10.079999999999998,0.0,15.999,5,10,0,1,0.6972275756379595,0.11702695799568115,0.0,0.18574546636635944,1,0,0,0,train
hexanal,CCCCCC=O,-1.3,train,TOX1604,0,train,0,1,0,0,0,0,0,0,0,42,C6H12O,100.088815004,72.06599999999999,12.095999999999997,0.0,15.999,6,12,0,1,0.7195016024201036,0.12076556743642733,0.0,0.15973283014346903,1,0,0,0,train
2-butenal,CC=CC=O,0.32,train,TOX4864,0,test,0,1,0,0,0,0,0,0,0,28,C4H6O,70.041864812,48.044,6.048,0.0,15.999,4,6,0,1,0.6854517698420624,0.08628782582642563,0.0,0.22826040433151187,1,0,0,0,train
2-butanone,CCC(C)=O,0.52,train,TOX1516,0,valid,0,1,0,0,0,0,0,0,1,30,C4H8O,72.057514876,48.044,8.064,0.0,15.999,4,8,0,1,0.66628760037167,0.11183380254344241,0.0,0.2218785970848878,1,0,0,0,train
2-pentanone,CCCC(C)=O,-0.19,train,TOX1888,0,train,0,1,0,0,0,0,0,0,1,36,C5H10O,86.07316494,60.05499999999999,10.079999999999998,0.0,15.999,5,10,0,1,0.6972275756379595,0.11702695799568115,0.0,0.18574546636635944,1,0,0,0,train
caprylic_acid,CCCCCCCC(=O)O,-2.3,train,TOX1645,0,train,1,1,0,1,0,0,0,0,0,60,C8H16O2,144.115029752,96.08799999999998,16.127999999999993,0.0,31.998,8,16,0,2,0.6662876003716698,0.11183380254344234,0.0,0.22187859708488775,2,1,0,0,train
propyl_acetate,CCCOC(C)=O,-0.72,train,TOX1901,0,test,0,1,1,0,0,0,0,0,0,42,C5H10O2,102.06807956,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.588007793759118,0.09869483908237299,0.0,0.3132973671585091,2,0,0,0,train
methyl_acrylate,C=CC(=O)OC,-0.22,train,TOX4183,0,train,0,1,1,0,0,0,0,0,0,34,C4H6O2,86.036779432,48.044,6.048,0.0,31.998,4,6,0,2,0.558067139040539,0.0702520617957951,0.0,0.371680799163666,2,0,0,0,train
methyl_methacrylate,C=C(C)C(=O)OC,-0.8,train,TOX844,0,valid,0,1,1,0,0,0,0,0,0,40,C5H8O2,100.052429496,60.05499999999999,8.064,0.0,31.998,5,8,0,2,0.5998481776321705,0.08054576145909288,0.0,0.3196060609087369,2,0,0,0,train
benzyl_butyl_phthalate,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,-5.64,train,TOX205,0,train,0,2,2,0,0,0,0,0,0,120,C19H20O4,312.13615912,228.20899999999995,20.15999999999999,0.0,63.996,19,20,0,4,0.7305844124661853,0.06453988122869077,0.0,0.20487570630512386,4,0,0,0,train
"1,2-diethoxyethane",CCOCCOCC,-0.77,train,TOX5285,0,train,0,0,2,0,0,0,0,0,0,50,C6H14O2,118.099379688,72.06599999999999,14.111999999999995,0.0,31.998,6,14,0,2,0.6098192526401298,0.1194151096669374,0.0,0.2707656376929326,2,0,0,0,train
tetrahydrofuran,C1CCOC1,0.56,train,TOX1328,0,valid,0,0,1,0,0,0,0,0,0,30,C4H8O,72.057514876,48.044,8.064,0.0,15.999,4,8,0,1,0.6662876003716699,0.11183380254344238,0.0,0.22187859708488775,1,0,0,0,train
furan,c1ccoc1,-0.82,train,TOX646,0,train,0,0,0,0,0,0,0,0,0,26,C4H4O,68.026214748,48.044,4.032,0.0,15.999,4,4,0,1,0.7057510099155344,0.05922879177377893,0.0,0.2350201983106868,1,0,0,0,train
p-hydroxybenzoic_acid,O=C(O)c1ccc(O)cc1,-1.41,train,TOX6647,0,train,1,1,0,2,0,0,0,0,0,52,C7H6O3,138.031694052,84.07699999999998,6.048,0.0,47.997,7,6,0,3,0.6087154834132144,0.043787376377405485,0.0,0.34749714020938016,3,2,0,0,train
o-chlorobenzoic_acid,O=C(O)c1ccccc1Cl,-1.89,train,TOX4771,0,train,1,1,0,1,0,1,0,0,0,52,C7H5ClO2,155.99780708,84.07699999999998,5.04,0.0,31.998,7,5,0,2,0.5369998978079812,0.03219048592304941,0.0,0.20437126360431254,2,1,0,0,train
bis-(2-chloroethyl)_ether,ClCCOCCCl,-1.12,train,TOX168,0,train,0,0,1,0,0,2,0,0,0,44,C4H8Cl2O,141.995220236,48.044,8.064,0.0,15.999,4,8,0,1,0.33594148783677,0.056386482347758594,0.0,0.1118709487948648,1,0,0,0,train
heptylamine,CCCCCCCN,-1.85,train,TOX681,0,test,0,0,0,0,0,0,1,1,0,50,C7H17N,115.13609954399999,84.07699999999998,17.135999999999992,14.007,0.0,7,17,1,0,0.7297083839611176,0.14872417982989056,0.12156743620899148,0.0,1,1,0,0,train
benzidine,Nc1ccc(-c2ccc(N)cc2)cc1,-2.7,train,TOX137,1,train,0,0,0,0,0,0,2,2,0,70,C12H12N2,184.100048384,144.13199999999998,12.095999999999997,28.014,0.0,12,12,2,0,0.7822971960790698,0.06565278275311817,0.1520500211678119,0.0,2,2,0,0,train
phenyl_hydrazine,NNc1ccccc1,0.07,train,TOX1148,0,train,0,0,0,0,0,0,2,1,0,42,C6H8N2,108.06874825599999,72.06599999999999,8.064,28.014,0.0,6,8,2,0,0.6663892587660897,0.07456724367509988,0.2590434975588105,0.0,2,2,0,0,train
Diethylstilbestrol,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,-4.35,train,TOX20770,0,test,0,0,0,2,0,0,0,0,0,104,C18H20O2,268.14632988,216.19799999999995,20.15999999999999,0.0,31.998,18,20,0,2,0.8056387783392208,0.07512408889683848,0.0,0.11923713276394045,2,2,0,0,train
uracil,O=c1cc[nH]c(=O)[nH]1,-1.48,train,TOX1424,0,test,0,0,0,0,0,0,0,0,0,42,C4H4N2O2,112.027277368,48.044,4.032,28.014,31.998,4,4,2,2,0.42862750695881807,0.035971736492755695,0.24992862750695882,0.28547212904146746,2,2,0,0,train
4-aminophenol,Nc1ccc(O)cc1,-0.8,train,TOX4499,1,train,0,0,0,1,0,0,1,1,0,42,C6H7NO,109.052763844,72.06599999999999,7.056,14.007,15.999,6,7,1,1,0.6603804706399824,0.06465801627446668,0.12835385968770618,0.14660765339784476,2,2,0,0,train
acetanilide,CC(=O)Nc1ccccc1,-1.33,train,TOX2543,0,train,0,1,0,0,0,0,0,0,0,52,C8H9NO,135.068413908,96.08799999999998,9.072,14.007,15.999,8,9,1,1,0.710888832990545,0.06711747036976755,0.10362813133480316,0.1183655653048844,1,1,0,0,train
1-nitropropane,CCC[N+](=O)[O-],-0.8,train,TOX980,0,train,0,0,0,0,0,0,0,0,0,36,C3H7NO2,89.047678464,36.033,7.056,14.007,31.998,3,7,1,2,0.4044380092935552,0.07919725234022496,0.15721597413967273,0.35914876422654735,2,0,0,0,train
prometryn,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,-4.1,train,TOX4261,0,valid,0,2,0,0,0,0,0,0,0,102,C11H12NO4PS2,316.994536494,132.12099999999998,12.095999999999997,14.007,63.996,11,12,1,4,0.4163546866333887,0.03811828770231431,0.04414044773861745,0.20167145666313718,6,0,0,0,train
DEF,CCCCSP(=O)(SCCCC)SCCCC,-5.14,train,TOX4174,0,train,0,0,0,0,0,0,0,0,0,104,C12H27OPS3,314.09616511400003,144.13199999999998,27.215999999999983,0.0,15.999,12,27,0,1,0.45825729201772825,0.08653130782584358,0.0,0.050867665854852744,4,0,1,0,train
2-aminothiazole,Nc1nccs1,-0.36,train,TOX4508,0,train,0,0,0,0,0,0,1,1,0,32,C3H4N2S,100.009519128,36.033,4.032,28.014,0.0,3,4,2,0,0.35980468515966696,0.04026121862081362,0.2797315918758613,0.0,3,1,0,0,train
3-chloropropionitrile,N#CCCCl,-0.29,train,TOX10336,0,train,0,0,0,0,0,1,0,0,0,28,C3H4ClN,89.003226808,36.033,4.032,14.007,0.0,3,4,1,0,0.40249092432281486,0.045037698966769055,0.1564590896397654,0.0,1,0,0,0,train
4-aminoacetanilide,CC(=O)Nc1ccc(N)cc1,-0.98,train,TOX4455,0,test,0,1,0,0,0,0,1,1,0,58,C8H10N2O,150.07931294,96.08799999999998,10.079999999999998,28.014,15.999,8,10,2,1,0.639814623687417,0.06711900972826121,0.18653491453645932,0.10653145204786224,2,2,0,0,train
4-methoxyacetanilide,COc1ccc(NC(C)=O)cc1,-1.3,train,TOX6325,0,train,0,1,1,0,0,0,0,0,0,64,C9H11NO2,165.078978592,108.09899999999998,11.087999999999997,14.007,31.998,9,11,1,2,0.6543839895394449,0.06712189452273716,0.08479224175504867,0.19370187418276913,2,1,0,0,train
dibucaine,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,-3.7,train,TOX25271,0,test,0,1,1,0,0,0,0,0,0,136,C20H29N3O2,343.22597716800004,240.21999999999994,29.23199999999998,42.021,31.998,20,29,3,2,0.6993894681064775,0.08510762189529823,0.1223422064744913,0.09316070352373272,4,1,0,0,train
diphenamid,CN(C)C(=O)C(c1ccccc1)c1ccccc1,-2.98,train,TOX4072,0,valid,0,1,0,0,0,0,0,0,0,92,C16H17NO,239.131014164,192.17599999999996,17.135999999999992,14.007,15.999,16,17,1,1,0.8030152349593426,0.07160347320301855,0.058528819395114444,0.06685247244252417,1,0,0,0,train
ethyl_cinnamate,CCOC(=O)C=Cc1ccccc1,-3.0,train,TOX2520,0,train,0,1,1,0,0,0,0,0,0,68,C11H12O2,176.083729624,132.12099999999998,12.095999999999997,0.0,31.998,11,12,0,2,0.7497715858468347,0.06864341855120164,0.0,0.1815849956019635,2,0,0,0,train
nimetazepam,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,-3.8,train,TOX3369,1,train,0,1,0,0,0,0,0,0,0,110,C16H13N3O3,295.095691276,192.17599999999996,13.103999999999996,42.021,47.997,16,13,3,3,0.6507866629641919,0.04437551219446116,0.1423003203543539,0.16253750448699278,4,0,0,0,train
Alloxan,O=C1NC(=O)C(=O)C(=O)N1,-1.25,train,TOX27241,0,valid,0,4,0,0,0,0,0,0,1,52,C4H2N2O4,142.001456544,48.044,2.016,28.014,63.996,4,2,2,4,0.3381713239952136,0.014190187935524743,0.19718448652072923,0.45045400154853243,4,2,0,0,train
Salicylaldehyde,O=Cc1ccccc1O,-0.86,train,TOX1792,0,train,0,1,0,1,0,0,0,0,0,46,C7H6O2,122.036779432,84.07699999999998,6.048,0.0,31.998,7,6,0,2,0.6884616329438354,0.049523840717964694,0.0,0.2620145263382001,2,1,0,0,train
Salicylamide,NC(=O)c1ccccc1O,-1.76,train,TOX1726,0,valid,0,1,0,1,0,0,0,1,0,52,C7H7NO2,137.047678464,84.07699999999998,7.056,14.007,31.998,7,7,1,2,0.6130831716956642,0.0514518222520381,0.1021379923872304,0.23332701366506736,2,2,0,0,train
2-Chloroallyl_Diethyldithiocarbamate,C=C(Cl)CSC(=S)N(CC)CC,-3.39,train,TOX1289,0,train,0,0,0,0,0,1,0,0,0,70,C8H14ClNS2,223.025619128,96.08799999999998,14.111999999999995,14.007,0.0,8,14,1,0,0.4293591427830951,0.06305799083085335,0.06258880935145715,0.0,2,0,0,0,train
Thiofanox,CNC(=O)ON=C(CSC)C(C)(C)C,-1.62,train,TOX22468,0,train,0,1,0,0,0,0,0,0,0,82,C9H18N2O2S,218.108898816,108.09899999999998,18.14399999999999,28.014,31.998,9,18,2,2,0.4951356253607057,0.08310660400692552,0.12831505757550773,0.14656333305850994,4,1,0,0,train
Dyphylline,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,-0.17,train,TOX2975,0,test,0,0,0,2,0,0,0,0,0,98,C10H14N4O4,254.101504928,120.10999999999997,14.111999999999995,56.028,63.996,10,14,4,4,0.472416478528669,0.05550529801845455,0.22036924868041188,0.2517089747724645,8,2,0,1,train
Citral,CC(C)=CCCC(C)=CC=O,-2.06,train,TOX4836,0,train,0,1,0,0,0,0,0,0,0,62,C10H16O,152.120115132,120.10999999999997,16.127999999999993,0.0,15.999,10,16,0,1,0.7889672024540682,0.10594008026957963,0.0,0.10509271727635201,1,0,0,0,train
Sulfisoxazole,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,-2.91,train,TOX1292,0,train,0,0,0,0,0,0,2,1,0,96,C11H13N3O3S,267.067762276,132.12099999999998,13.103999999999996,42.021,47.997,11,13,3,3,0.49426134450637826,0.049021735064157704,0.15719950619131345,0.17955557218211066,5,2,0,0,train
Fensulfothion,CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1,-2.3,train,TOX1953,0,test,0,0,0,0,0,0,0,0,0,102,C11H17O4PS2,308.030587654,132.12099999999998,17.135999999999992,0.0,63.996,11,17,0,4,0.42846209475257885,0.055571229824783255,0.0,0.20753597244787764,5,0,0,1,train
Carbetamide,CCNC(=O)C(C)OC(=O)Nc1ccccc1,-1.83,train,TOX21756,0,train,0,2,1,0,0,0,0,0,0,92,C12H16N2O3,236.116092372,144.13199999999998,16.127999999999993,28.014,47.997,12,16,2,3,0.6100283149434335,0.06826059905786148,0.11856723846769175,0.2031438475310131,3,2,0,1,train
Methyl_Laurate,CCCCCCCCCCCC(=O)OC,-4.69,train,TOX6889,0,test,0,1,1,0,0,0,0,0,0,90,C13H26O2,214.193280072,156.14299999999997,26.207999999999984,0.0,31.998,13,26,0,2,0.7284521971177845,0.1222678902164227,0.0,0.14927991266579274,2,0,0,0,train
Triflupromazine,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,-5.3,train,TOX25804,0,test,0,0,0,0,0,3,0,0,0,128,C18H19F3N2S,352.122104268,216.19799999999995,19.15199999999999,28.014,0.0,18,19,2,0,0.6134581825920405,0.05434347733560328,0.0794892530325601,0.0,3,0,1,0,train
Mepazine,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,-4.74,train,TOX26177,0,train,0,0,0,0,0,0,0,0,0,114,C19H22N2S,310.15036970399996,228.20899999999995,22.175999999999988,28.014,0.0,19,22,2,0,0.7350531137064924,0.07142811129076929,0.09023210271011958,0.0,3,0,0,1,train
ethylbenzene,CCc1ccccc1,-2.77,train,TOX596,0,train,0,0,0,0,0,0,0,0,0,42,C8H10,106.07825032,96.08799999999998,10.079999999999998,0.0,0.0,8,10,0,0,0.905056137442544,0.09494386255745613,0.0,0.0,0,0,0,0,train
tetrachloromethane,ClC(Cl)(Cl)Cl,-2.31,train,TOX250,0,train,0,0,0,0,0,4,0,0,0,32,CCl4,151.87541072,12.011,0.0,0.0,0.0,1,0,0,0,0.07808325152935516,0.0,0.0,0.0,0,0,0,0,train
pentachlorobenzene,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,-5.65,train,TOX4247,0,train,0,0,0,0,0,5,0,0,0,60,C6HCl5,247.852088432,72.06599999999999,1.008,0.0,0.0,6,1,0,0,0.2878736433396314,0.004026540011744075,0.0,0.0,0,0,0,0,train
ethyl_propionate,CCOC(=O)CC,-0.66,train,TOX20110,0,train,0,1,1,0,0,0,0,0,0,42,C5H10O2,102.06807956,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.5880077937591179,0.09869483908237298,0.0,0.31329736715850903,2,0,0,0,train
2-butoxyethanol,CCCCOCCO,-0.42,train,TOX4097,0,train,0,0,1,1,0,0,0,0,0,50,C6H14O2,118.099379688,72.06599999999999,14.111999999999995,0.0,31.998,6,14,0,2,0.6098192526401299,0.11941510966693741,0.0,0.2707656376929326,2,1,0,0,train
salicylic_acid,O=C(O)c1ccccc1O,-1.82,train,TOX6368,0,train,1,1,0,2,0,0,0,0,0,52,C7H6O3,138.031694052,84.07699999999998,6.048,0.0,47.997,7,6,0,3,0.6087154834132144,0.043787376377405485,0.0,0.34749714020938016,3,2,0,0,train
p-chlorobenzoic_acid,O=C(O)c1ccc(Cl)cc1,-3.31,train,TOX4772,0,train,1,1,0,1,0,1,0,0,0,52,C7H5ClO2,155.99780708,84.07699999999998,5.04,0.0,31.998,7,5,0,2,0.5369998978079812,0.03219048592304941,0.0,0.20437126360431254,2,1,0,0,train
hexylamine,CCCCCCN,-1.1,train,TOX1930,0,train,0,0,0,0,0,0,1,1,0,44,C6H15N,101.12044947999999,72.06599999999999,15.119999999999994,14.007,0.0,6,15,1,0,0.7121638848536952,0.14941744982360433,0.13841866532270017,0.0,1,1,0,0,train
4-nitrobenzoic_acid,O=C(O)c1ccc([N+](=O)[O-])cc1,-2.8,train,TOX966,0,train,1,1,0,1,0,0,0,0,0,62,C7H5NO4,167.02185764,84.07699999999998,5.04,14.007,63.996,7,5,1,4,0.5030935854475824,0.03015797032072762,0.08381402584968885,0.382934418382001,4,1,0,0,train
fenitrothion,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,-4.04,train,TOX12613,0,train,0,0,0,0,0,0,0,0,0,94,C9H12NO5PS,277.017380114,108.09899999999998,12.095999999999997,14.007,79.995,9,12,1,5,0.38991408104228126,0.04363038255938939,0.05052337702623738,0.2885426961671921,6,0,0,0,train
Benfluralin,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],-5.53,train,TOX3899,0,test,0,0,0,0,0,3,0,0,0,128,C13H16F3N3O4,335.10929065199997,156.14299999999997,16.127999999999993,42.021,63.996,13,16,3,4,0.4657064799183969,0.048102791083326844,0.1253303189553868,0.1908721613447784,5,0,0,0,train
Benzoin,O=C(Oc1ccccc1)c1ccccc1,-2.85,train,TOX28185,0,train,0,1,1,0,0,0,0,0,0,74,C13H10O2,198.06807956,156.14299999999997,10.079999999999998,0.0,31.998,13,10,0,2,0.7877217852800662,0.050852331488591015,0.0,0.16142588323134283,2,0,0,0,train
benzocaine,CCOC(=O)c1ccc(N)cc1,-2.32,train,TOX1804,0,test,0,1,1,0,0,0,1,1,0,64,C9H11NO2,165.078978592,108.09899999999998,11.087999999999997,14.007,31.998,9,11,1,2,0.654383989539445,0.06712189452273717,0.08479224175504868,0.19370187418276918,3,1,0,0,train
acetylsalicylic_acid,CC(=O)Oc1ccccc1C(=O)O,-1.72,train,TOX108,0,train,1,2,1,1,0,0,0,0,0,68,C9H8O4,180.042258736,108.09899999999998,8.064,0.0,63.996,9,8,0,4,0.6000199823489251,0.04476046159226018,0.0,0.3552195560588148,4,1,0,0,train
phenytoin,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-3.99,train,TOX541,0,train,0,2,0,0,0,0,0,0,0,94,C15H12N2O2,252.089877624,180.16499999999996,12.095999999999997,28.014,31.998,15,12,2,2,0.714166795495356,0.04794805627237158,0.1110463664363606,0.12683878179591157,2,2,0,0,train
Butyl 4-aminobenzoate,CCCCOC(=O)c1ccc(N)cc1,-3.06,train,TOX2417,1,test,0,1,1,0,0,0,1,1,0,76,C11H15NO2,193.11027872,132.12099999999998,15.119999999999994,14.007,31.998,11,15,1,2,0.683693323535804,0.07824224046034586,0.07248274220423709,0.16558169379961296,3,1,0,0,train
"9H-Pyrido[3,4-B]indole",c1ccc2c(c1)[nH]c1cnccc12,-3.73,train,TOX1070,0,train,0,0,0,0,0,0,0,0,0,62,C11H8N2,168.068748256,132.12099999999998,8.064,28.014,0.0,11,8,2,0,0.785504075529581,0.04794321012610064,0.16655271434431834,0.0,1,1,0,0,train
"1,3,5-Trimethoxybenzene",COc1cc(OC)cc(OC)c1,-2.68,train,TOX25963,0,train,0,0,3,0,0,0,0,0,0,66,C9H12O3,168.078644244,108.09899999999998,12.095999999999997,0.0,47.997,9,12,0,3,0.6427119006849314,0.07191780821917806,0.0,0.28537029109589046,3,0,0,0,train
10H-Phenothiazine,c1ccc2c(c1)Nc1ccccc1S2,-5.59,train,TOX1126,0,train,0,0,0,0,0,0,1,0,0,68,C12H9NS,199.045570288,144.13199999999998,9.072,14.007,0.0,12,9,1,0,0.7232710083401077,0.045524342877788816,0.0702887423599193,0.0,2,1,0,0,train
"7,9-dihydro-3H-purine-2,6,8-trione",O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,-3.62,train,TOX22508,0,train,0,0,0,0,0,0,0,0,0,62,C5H4N4O3,168.028339988,60.05499999999999,4.032,56.028,47.997,5,4,4,3,0.3572320833729894,0.023984010659560295,0.3332778147901399,0.28550609117731035,3,4,0,0,train
[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate,CCCC(C)(COC(N)=O)COC(N)=O,-1.74,train,TOX3261,0,train,0,2,2,0,0,0,0,2,0,88,C9H18N2O4,218.126657056,108.09899999999998,18.14399999999999,28.014,63.996,9,18,2,4,0.4952921609324958,0.08313287789858556,0.1283556239776773,0.29321933719124144,4,2,0,0,train
4-Methoxycarbonylbenzoic acid,COC(=O)c1ccc(C(=O)O)cc1,-2.97,train,TOX7425,0,test,1,2,1,1,0,0,0,0,0,68,C9H8O4,180.042258736,108.09899999999998,8.064,0.0,63.996,9,8,0,4,0.600019982348925,0.04476046159226017,0.0,0.3552195560588147,4,1,0,0,train
7-diethylamino-4-methylchromen-2-one,CCN(CC)c1ccc2c(C)cc(=O)oc2c1,-4.0,train,TOX5035,0,train,0,0,0,0,0,0,0,0,0,90,C14H17NO2,231.125928784,168.15399999999997,17.135999999999992,14.007,31.998,14,17,1,2,0.7270109600293997,0.07408720465206768,0.06055902635162888,0.13834280896690376,3,0,0,0,train
2-Methyl-1-nitronaphthalene,Cc1ccc2ccccc2c1[N+](=O)[O-],-4.27,train,TOX5761,0,train,0,0,0,0,0,0,0,0,0,70,C11H9NO2,187.063328528,132.12099999999998,9.072,14.007,31.998,11,9,1,2,0.7057821130567634,0.04846205621854934,0.07482451735595466,0.1709313133687326,2,0,0,0,train
4-(6-methoxynaphthalen-2-yl)butan-2-one,COc1ccc2cc(CCC(C)=O)ccc2c1,-1.46,train,TOX25472,1,train,0,1,1,0,0,0,0,0,1,88,C15H16O2,228.115029752,180.16499999999996,16.127999999999993,0.0,31.998,15,16,0,2,0.7891901126194198,0.07064667463894764,0.0,0.1401632127416324,2,0,0,0,train
"N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide",O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,-6.54,train,TOX4049,0,train,0,2,0,0,0,3,0,0,0,108,C14H9ClF2N2O2,310.032061648,168.15399999999997,9.072,28.014,31.998,14,9,2,2,0.5412328163070871,0.02919980559212326,0.09016791819419544,0.1029911132425882,2,2,0,0,train
"1,1-dimethyl-3-(4-propan-2-ylphenyl)urea",CC(C)c1ccc(NC(=O)N(C)C)cc1,-3.5,train,TOX22077,0,valid,0,1,0,0,0,0,0,0,0,82,C12H18N2O,206.141913196,144.13199999999998,18.14399999999999,28.014,15.999,12,18,2,1,0.6986897023108357,0.08795427773657341,0.13579977604234836,0.07755624391024243,1,1,0,0,train
N-[4-nitro-2-(phenoxy)phenyl]methanesulfonamide,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,-4.49,train,TOX17250,0,train,0,0,1,0,0,0,1,0,0,110,C13H12N2O5S,308.046692484,156.14299999999997,12.095999999999997,28.014,79.995,13,12,2,5,0.5064398423690056,0.039232603019639,0.09086161879895562,0.25945867051554417,5,1,0,0,train
"4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide",CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,-3.12,train,TOX26286,0,train,0,0,0,0,0,0,2,1,0,96,C10H12N4O2S2,284.040167624,120.10999999999997,12.095999999999997,56.028,31.998,10,12,4,2,0.42237820273872395,0.04253673083279997,0.1970277740658166,0.11252400075958449,6,2,0,0,train
N-(9H-Fluoren-2-yl)acetamide,CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,-4.24,train,TOX18,1,train,0,1,0,0,0,0,0,0,0,84,C15H13NO,223.099714036,180.16499999999996,13.103999999999996,14.007,15.999,15,13,1,1,0.8069197178367483,0.058689956331877714,0.06273429627141418,0.0716560295599597,1,1,0,0,train
4-(Dipropylsulfamoyl)benzoic acid,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,-4.02,train,TOX1188,0,train,1,1,0,1,0,0,0,0,0,106,C13H19NO4S,285.10347908800003,156.14299999999997,19.15199999999999,14.007,63.996,13,19,1,4,0.54716941460936,0.06711404692236257,0.04908450580835071,0.22426015804320787,4,1,0,0,train
"2-(2,4,5-trichlorophenoxy)propanoic acid",CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,-3.55,train,TOX1387,0,train,1,1,1,1,0,3,0,0,0,82,C9H7Cl3O3,267.946077124,108.09899999999998,7.056,0.0,47.997,9,7,0,3,0.4010930908200407,0.02618074957979452,0.0,0.1780892060064339,3,1,0,1,train
1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one,Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,-4.35,train,TOX28988,0,train,0,1,0,1,0,1,0,0,1,138,C22H26FNO2,355.194757292,264.24199999999996,26.207999999999984,14.007,31.998,22,26,1,2,0.7433950480091599,0.07373126686228552,0.03940605368360935,0.0900203402418885,3,1,0,0,train
"4-[3-(4-hydroxyphenyl)-1,1-dioxobenzo[c]oxathiol-3-yl]phenol",O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,-3.07,train,TOX2408,0,valid,0,0,0,2,0,0,0,0,0,126,C19H14O5S,354.056194548,228.20899999999995,14.111999999999995,0.0,79.995,19,14,0,5,0.6439614767074038,0.03982132325760545,0.0,0.22573035388266363,5,2,0,0,train
Cyproheptadine,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,-3.09,train,TOX2872,0,train,0,0,0,0,0,0,0,0,0,110,C21H21N,287.167399672,252.23099999999994,21.16799999999999,14.007,0.0,21,21,1,0,0.8776121584100535,0.0736519070583077,0.04873593453163815,0.0,1,0,0,0,train
di(phenyl)-piperidin-4-ylmethanol,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,-1.39,train,TOX25280,0,train,0,0,0,1,0,0,1,0,0,104,C18H21NO,267.162314292,216.19799999999995,21.16799999999999,14.007,15.999,18,21,1,1,0.8086037430995016,0.0791705937794533,0.05238768457430097,0.05983797854674386,2,2,0,0,train
4-amino-N-pyrimidin-2-ylbenzenesulfonamide,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,-2.16,train,TOX24130,0,train,0,0,0,0,0,0,2,1,0,88,C10H10N4O2S,250.05244656,120.10999999999997,10.079999999999998,56.028,31.998,10,10,4,2,0.4798967568712216,0.040274409368594735,0.22385859207377246,0.12784727688256892,5,2,0,0,train
"8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid",O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O,-2.54,train,TOX5167,0,valid,0,0,0,1,0,0,0,0,0,110,C10H6N2O8S,313.984486152,120.10999999999997,6.048,28.014,127.99199999999999,10,6,2,8,0.3822347254090142,0.019246987089115965,0.08915097491972464,0.40731818312006124,8,2,0,0,train
"N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-pyrimidin-2-ylethane-1,2-diamine",COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,-2.99,train,TOX6147,0,train,0,0,1,0,0,0,0,0,0,112,C16H22N4O,286.179361324,192.17599999999996,22.175999999999988,56.028,15.999,16,22,4,1,0.6710547910286716,0.07743584550543156,0.1956428369398594,0.05586652652603717,5,0,0,0,train
1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol,C=CCc1ccccc1OCC(O)CNC(C)C,-2.88,train,TOX25127,0,test,0,0,1,1,0,0,1,0,0,100,C15H23NO2,249.172878976,180.16499999999996,23.183999999999987,14.007,31.998,15,23,1,2,0.7225270097933059,0.0929762506316321,0.05617315142327776,0.12832358815178424,3,2,0,1,train
"O3-ethyl O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate",CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,-5.68,train,TOX3042,0,test,0,2,2,0,0,2,1,0,0,134,C18H19Cl2NO4,383.069113448,216.19799999999995,19.15199999999999,14.007,63.996,18,19,1,4,0.5626361386460693,0.04984138302551141,0.03645197640133347,0.16654391959589757,5,1,0,1,train
"N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[3,2-a]pyridin-3-yl]acetamide",Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,-1.3,train,TOX25946,0,test,0,1,0,0,0,0,0,0,0,118,C19H21N3O,307.168462292,228.20899999999995,21.16799999999999,42.021,15.999,19,21,3,1,0.7423917604921321,0.06886209039125296,0.13669944729454092,0.05204670182207373,3,0,0,0,train
4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,-2.63,train,TOX3612,0,valid,0,0,0,0,0,0,2,1,0,94,C11H12N4O2S,264.068096624,132.12099999999998,12.095999999999997,56.028,31.998,11,12,4,2,0.4998713631720328,0.045764443267375415,0.21197835874541257,0.12106238886156408,5,2,0,0,train
4-oxo-4-[(4-sulfamoylphenyl)amino]butanoic acid,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,-2.03,train,TOX26275,0,train,1,2,0,1,0,0,1,1,0,98,C10H12N2O5S,272.046692484,120.10999999999997,12.095999999999997,28.014,79.995,10,12,2,5,0.4411235410346626,0.044424530450048114,0.10288597850757673,0.2937946687625331,5,3,0,0,train
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,-4.77,train,TOX740,0,train,1,2,1,1,0,1,0,0,0,128,C19H16ClNO4,357.07678567199997,228.20899999999995,16.127999999999993,14.007,63.996,19,16,1,4,0.6378241049992592,0.045076343025156985,0.03914833437210901,0.17886319743538862,5,1,0,0,train
"1,2-di(phenyl)ethane-1,2-dione",O=C(C(=O)c1ccccc1)c1ccccc1,-2.8,train,TOX24380,0,test,0,2,0,0,0,0,0,0,2,78,C14H10O2,210.06807956,168.15399999999997,10.079999999999998,0.0,31.998,14,10,0,2,0.7998496898664331,0.04794702994786711,0.0,0.15220328018569962,2,0,0,0,train
2-(2-methyl-5-nitroimidazol-1-yl)ethanol,Cc1ncc([N+](=O)[O-])n1CCO,-1.21,train,TOX892,0,train,0,0,0,1,0,0,0,0,0,66,C6H9N3O3,171.064391148,72.06599999999999,9.072,42.021,47.997,6,9,3,3,0.4210544766178223,0.05300427680011218,0.2455128654560752,0.28042838112599033,5,1,0,0,train
"5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid",CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,-4.38,train,TOX1089,0,train,1,1,2,1,0,0,0,0,0,98,C13H11NO5,261.06372245200004,156.14299999999997,11.087999999999997,14.007,79.995,13,11,1,5,0.5977154494263742,0.04244486722580991,0.05361880007502882,0.3062208832727872,6,1,0,0,train
"N,N-dimethyl-4-phenyldiazenylaniline",CN(C)c1ccc(N=Nc2ccccc2)cc1,-5.25,train,TOX491,1,valid,0,0,0,0,0,0,0,0,0,86,C14H15N3,225.12659748,168.15399999999997,15.119999999999994,42.021,0.0,14,15,3,0,0.746372533789032,0.0671120086997048,0.186515457511263,0.0,3,0,0,0,train
4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,-4.52,train,TOX3567,0,train,0,1,1,0,0,0,0,0,0,112,C17H14O4S,314.061279928,204.18699999999995,14.111999999999995,0.0,63.996,17,14,0,4,0.6495282508700158,0.044890921930767685,0.0,0.20357422334760558,4,0,0,0,train
2-amino-3-(1H-indol-3-yl)propanoic acid,NC(Cc1c[nH]c2ccccc12)C(=O)O,-1.77,train,TOX1418,0,test,1,1,0,1,0,0,1,1,0,78,C11H12N2O2,204.089877624,132.12099999999998,12.095999999999997,28.014,31.998,11,12,2,2,0.6469257549123777,0.059227631727129824,0.1371695498680403,0.1566770634924521,3,3,0,1,train
1-Decene,C=CCCCCCCCC,-5.51,train,TOX7329,0,train,0,0,0,0,0,0,0,0,0,60,C10H20,140.15650064,120.10999999999997,20.15999999999999,0.0,0.0,10,20,0,0,0.8562771797248162,0.1437228202751835,0.0,0.0,0,0,0,0,train
1-Propanol,CCCO,0.62,train,TOX1739,0,train,0,0,0,1,0,0,0,0,0,26,C3H8O,60.057514876,36.033,8.064,0.0,15.999,3,8,0,1,0.5995906549520768,0.13418530351437702,0.0,0.26622404153354634,1,1,0,0,train
"2,3,4,6-Tetrachlorophenol",Oc1c(Cl)cc(Cl)c(Cl)c1Cl,-3.1,train,TOX1716,0,train,0,0,0,1,0,4,0,0,0,60,C6H2Cl4O,229.885975404,72.06599999999999,2.016,0.0,15.999,6,2,0,1,0.31077264083003797,0.008693664750553057,0.0,0.068993026956398,1,1,0,0,train
"2,6-Dichlorophenol",Oc1c(Cl)cccc1Cl,-1.79,train,TOX5004,0,train,0,0,0,1,0,2,0,0,0,48,C6H4Cl2O,161.963920108,72.06599999999999,4.032,0.0,15.999,6,4,0,1,0.44211456230866913,0.024735741059980495,0.0,0.09815156776255653,1,1,0,0,train
2-Bromotoluene,Cc1ccccc1Br,-2.23,train,TOX4660,0,train,0,0,0,0,0,1,0,0,0,42,C7H7Br,169.973112324,84.07699999999998,7.056,0.0,0.0,7,7,0,0,0.4915719990411431,0.04125423154054386,0.0,0.0,0,0,0,0,train
2-Ethyl-2-hexanal,CCCC=C(C=O)CC,-2.46,train,TOX5295,0,train,0,1,0,0,0,0,0,0,0,52,C8H14O,126.104465068,96.08799999999998,14.111999999999995,0.0,15.999,8,14,0,1,0.761400645013035,0.1118233900427103,0.0,0.12677596494425472,1,0,0,0,train
2-Propanol,CC(C)O,0.43,train,TOX762,0,train,0,0,0,1,0,0,0,0,0,26,C3H8O,60.057514876,36.033,8.064,0.0,15.999,3,8,0,1,0.5995906549520766,0.134185303514377,0.0,0.26622404153354634,1,1,0,0,train
"3,4-Dimethylphenol",Cc1ccc(O)cc1C,-1.38,train,TOX4062,0,train,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.786529913970221,0.08251000679397873,0.0,0.1309600792358002,1,1,0,0,train
Carbaryl,CNC(=O)Oc1cccc2ccccc12,-3.224,train,TOX247,0,train,0,1,1,0,0,0,0,0,0,76,C12H11NO2,201.078978592,144.13199999999998,11.087999999999997,14.007,31.998,12,11,1,2,0.7162728289228475,0.05510249720462168,0.069608647036899,0.15901602683563176,2,1,0,0,train
Chloroacetonitrile,N#CCCl,-0.092,train,TOX1524,0,train,0,0,0,0,0,1,0,0,0,22,C2H2ClN,74.987576744,24.022,2.016,14.007,0.0,2,2,1,0,0.3181806140560015,0.026702694111102286,0.18552809345942942,0.0,1,0,0,0,train
"cis 1,2-Dichloroethylene",Cl/C=C\Cl,-1.3,train,TOX4030,0,train,0,0,0,0,0,2,0,0,0,24,C2H2Cl2,95.953355424,24.022,2.016,0.0,0.0,2,2,0,0,0.24779254002310605,0.020795510810364744,0.0,0.0,0,0,0,0,train
Dihexyl phthalate,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,-6.144,train,TOX5068,0,train,0,2,2,0,0,0,0,0,0,134,C20H30O4,334.21440944,240.21999999999994,30.23999999999998,0.0,63.996,20,30,0,4,0.718240964431793,0.09041548066113318,0.0,0.19134355490707283,4,0,1,0,train
Ethalfluralin,C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],-6.124,train,TOX12386,0,train,0,0,0,0,0,3,0,0,0,126,C13H14F3N3O4,333.09364058799997,156.14299999999997,14.111999999999995,42.021,63.996,13,14,3,4,0.46852364177563854,0.042344553599827146,0.12608846987091393,0.19202678941146112,5,0,0,0,train
Ethyl hexanoate,CCCCCC(=O)OCC,-2.35,train,TOX1980,0,train,0,1,1,0,0,0,0,0,0,60,C8H16O2,144.115029752,96.08799999999998,16.127999999999993,0.0,31.998,8,16,0,2,0.6662876003716699,0.11183380254344236,0.0,0.2218785970848878,2,0,0,0,train
fluconazole,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,-1.8,train,TOX627,0,train,0,0,0,1,0,2,0,0,0,114,C13H12F2N6O,306.10406544399996,156.14299999999997,12.095999999999997,84.042,15.999,13,12,6,1,0.5098114119291096,0.039493789914978636,0.27439956118011205,0.0522371978215727,7,1,0,0,train
Flucytosine,Nc1nc(=O)[nH]cc1F,-0.972,train,TOX3059,0,train,0,0,0,0,0,1,1,1,0,48,C4H4FN3O,129.033839968,48.044,4.032,42.021,15.999,4,4,3,1,0.37216292004275964,0.031233054983190553,0.32550699490293905,0.12393294808434167,3,2,0,0,train
Khellin,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,-3.0210000000000004,train,TOX25267,0,test,0,0,2,0,0,0,0,0,0,98,C14H12O5,260.06847348400004,168.15399999999997,12.095999999999997,0.0,79.995,14,12,0,5,0.6461372937040097,0.04647927914080962,0.0,0.3073834271551808,5,0,0,0,train
Methyl butyrate,CCCOC(=O)CC,-0.82,train,TOX22337,0,train,0,1,1,0,0,0,0,0,0,48,C6H12O2,116.083729624,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.6204028925619834,0.10413223140495867,0.0,0.2754648760330579,2,0,0,0,train
Methyl octanoate,CCCCCCCC(=O)OC,-3.17,train,TOX6864,0,train,0,1,1,0,0,0,0,0,0,66,C9H18O2,158.130679816,108.09899999999998,18.14399999999999,0.0,31.998,9,18,0,2,0.683128898325971,0.11466054941513257,0.0,0.20221055225889625,2,0,0,0,train
nevirapine,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,-3.19,train,TOX10787,0,train,0,1,0,0,0,0,0,0,0,100,C15H14N4O,266.116761068,180.16499999999996,14.111999999999995,56.028,15.999,15,14,4,1,0.6765388428262434,0.052992069214131195,0.21039113193943762,0.06007795602018745,4,1,0,0,train
nifedipine,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],-4.76,train,TOX5715,0,train,0,2,2,0,0,0,1,0,0,132,C17H18N2O6,346.11648629599995,204.18699999999995,18.14399999999999,28.014,95.994,17,18,2,6,0.5895582074210526,0.05238797825252134,0.08088606827414757,0.27716774605227823,7,1,0,0,train
Nitroethane,CC[N+](=O)[O-],-0.22,train,TOX969,0,train,0,0,0,0,0,0,0,0,0,30,C2H5NO2,75.0320284,24.022,5.04,14.007,31.998,2,5,1,2,0.3200074600023979,0.06714002158072123,0.18659330997642107,0.4262592084404599,2,0,0,0,train
nitrofurantoin,O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,-3.38,train,TOX972,0,train,0,2,0,0,0,0,0,0,0,88,C8H6N4O5,238.033819292,96.08799999999998,6.048,56.028,79.995,8,6,4,5,0.40346155299610764,0.02539479927275476,0.23525459881843647,0.33588904891270127,6,1,0,0,train
Oxazepam,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,-3.952,train,TOX1087,0,train,0,1,0,1,0,1,0,0,0,100,C15H11ClN2O2,286.050905272,180.16499999999996,11.087999999999997,28.014,31.998,15,11,2,2,0.6283700360633094,0.03867214475547401,0.0977057596662923,0.11160094587713362,3,2,0,1,train
Pyrazinamide,NC(=O)c1cnccn1,-0.667,train,TOX1215,0,test,0,1,0,0,0,0,0,1,0,46,C5H5N3O,123.04326178,60.05499999999999,5.04,42.021,15.999,5,5,3,1,0.48779596312390855,0.04093733501198068,0.3413150306623889,0.129951671201722,3,1,0,0,train
Sulfanilamide,Nc1ccc(S(N)(=O)=O)cc1,-1.34,train,TOX3622,0,train,0,0,0,0,0,0,2,2,0,60,C6H8N2O2S,172.030648496,72.06599999999999,8.064,28.014,31.998,6,8,2,2,0.41847987039004914,0.04682682089786247,0.16267442468163681,0.18580910405379508,3,2,0,0,train
Triamterene,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,-2.404,train,TOX1373,1,train,0,0,0,0,0,0,3,3,0,94,C12H11N7,253.10759335199998,144.13199999999998,11.087999999999997,98.049,0.0,12,11,7,0,0.5690866233135519,0.04377953875128814,0.3871338379351598,0.0,7,3,0,0,train
Trichloroacetonitrile,N#CC(Cl)(Cl)Cl,-2.168,train,TOX1672,0,test,0,0,0,0,0,3,0,0,0,34,C2Cl3N,142.90963204,24.022,0.0,14.007,0.0,2,0,1,0,0.16637116657894005,0.0,0.0970094467684295,0.0,1,0,0,0,train
Vinclozolin,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,-4.925,train,TOX2361,0,valid,0,2,1,0,0,2,0,0,0,94,C12H9Cl2NO3,284.995948508,144.13199999999998,9.072,14.007,47.997,12,9,1,3,0.5037572436161808,0.03170764101022669,0.04895601054125278,0.16775481101938386,3,0,0,1,train
Hexachlorobenzene,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-7.56,train,TOX682,0,train,0,0,0,0,0,6,0,0,0,66,C6Cl6,281.81311608,72.06599999999999,0.0,0.0,0.0,6,0,0,0,0.2530549469071296,0.0,0.0,0.0,0,0,1,0,train
Phenacetin,CCOc1ccc(NC(C)=O)cc1,-2.3,train,TOX1116,0,test,0,1,1,0,0,0,0,0,0,70,C10H13NO2,179.094628656,120.10999999999997,13.103999999999996,14.007,31.998,10,13,1,2,0.6701856387994575,0.07311724761325526,0.07815577589429692,0.17854133769299016,2,1,0,0,train
"1,1,2,2-Tetrabromoethane",BrC(Br)C(Br)Br,-2.72,train,TOX6083,0,train,0,0,0,0,0,4,0,0,0,38,C2H2Br4,341.688998464,24.022,2.016,0.0,0.0,2,2,0,0,0.06949724290764753,0.005832422017393116,0.0,0.0,0,0,0,0,train
"1,2,3,5-Tetrachlorobenzene",Clc1cc(Cl)c(Cl)c(Cl)c1,-4.68,train,TOX6089,0,test,0,0,0,0,0,4,0,0,0,54,C6H2Cl4,213.891060784,72.06599999999999,2.016,0.0,0.0,6,2,0,0,0.33380269947288943,0.009337915829064262,0.0,0.0,0,0,0,0,train
"1,2,4,5-Tetrachlorobenzene",Clc1cc(Cl)c(Cl)cc1Cl,-5.47,train,TOX4320,0,train,0,0,0,0,0,4,0,0,0,54,C6H2Cl4,213.891060784,72.06599999999999,2.016,0.0,0.0,6,2,0,0,0.33380269947288943,0.009337915829064262,0.0,0.0,0,0,0,0,train
"1,3,5-Trichlorobenzene",Clc1cc(Cl)cc(Cl)c1,-4.6,train,TOX6195,0,train,0,0,0,0,0,3,0,0,0,48,C6H3Cl3,179.930033136,72.06599999999999,3.024,0.0,0.0,6,3,0,0,0.3971694525734503,0.01666583998809583,0.0,0.0,0,0,0,0,train
"1,1,1-Trichloroethane",CC(Cl)(Cl)Cl,-2.14,train,TOX1381,0,train,0,0,0,0,0,3,0,0,0,32,C2H3Cl3,131.930033136,24.022,3.024,0.0,0.0,2,3,0,0,0.18006821333533224,0.022667816048873732,0.0,0.0,0,0,0,0,train
Alachlor,CCc1cccc(CC)c1N(COC)C(=O)CCl,-3.17,train,TOX2265,0,train,0,1,1,0,0,1,0,0,0,100,C14H20ClNO2,269.11825656,168.15399999999997,20.15999999999999,14.007,31.998,14,20,1,2,0.6233189508177276,0.07472977180730392,0.0519216227036164,0.11861127174058096,2,0,0,0,train
Aldicarb,CNC(=O)ON=CC(C)(C)SC,-0.71,train,TOX39,0,train,0,1,0,0,0,0,0,0,0,70,C7H14N2O2S,190.077598688,84.07699999999998,14.111999999999995,28.014,31.998,7,14,2,2,0.4418872327453907,0.07416906679000146,0.14723442722896127,0.16817331343158073,4,1,0,0,train
Carbophenothion,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,-6.05,train,TOX2120,0,valid,0,0,0,0,0,1,0,0,0,102,C11H16ClO2PS3,341.973857062,132.12099999999998,16.127999999999993,0.0,31.998,11,16,0,2,0.38533284724753913,0.0470375501275975,0.0,0.0933226394458622,5,0,1,0,train
dialifos,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,-5.85,train,TOX17522,0,train,0,2,0,0,0,1,0,0,0,126,C14H17ClNO4PS2,393.00251433399995,168.15399999999997,17.135999999999992,14.007,63.996,14,17,1,4,0.42694501007987706,0.04350850822893759,0.03556393993713405,0.16248660671213186,6,0,0,1,train
b-Endosulfan,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,-6.08,train,TOX560,0,train,0,0,0,0,0,6,0,0,0,108,C9H6Cl6O3S,403.816881132,108.09899999999998,6.048,0.0,47.997,9,6,0,3,0.265645849767404,0.014862543588685,0.0,0.11794932285484688,3,0,0,5,train
Parathion,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,-4.29,train,TOX1100,0,valid,0,0,0,0,0,0,0,0,0,100,C10H14NO5PS,291.033030178,120.10999999999997,14.111999999999995,14.007,79.995,10,14,1,5,0.4123736116594853,0.0484507235678849,0.048090227112766726,0.2746467993064735,6,0,0,0,train
Pebulate,CCCCN(CC)C(=O)SCCC,-3.41,train,TOX1199,0,train,0,1,0,0,0,0,0,0,0,78,C10H21NOS,203.134385292,120.10999999999997,21.16799999999999,14.007,15.999,10,21,1,1,0.5906535989495995,0.10409587363720853,0.06888090051192275,0.07867677070680745,2,0,0,0,train
Perthane,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,-7.04,train,TOX589,0,valid,0,0,0,0,0,2,0,0,0,106,C18H20Cl2,306.094206,216.19799999999995,20.15999999999999,0.0,0.0,18,20,0,0,0.7036229431368463,0.06561133097271399,0.0,0.0,0,0,1,0,train
acetazolamide,CC(=O)Nc1nnc(S(N)(=O)=O)s1,-2.44,train,TOX2544,0,train,0,1,0,0,0,0,1,1,0,72,C4H6N4O3S2,221.988132052,48.044,6.048,56.028,47.997,4,6,4,3,0.21617000598422503,0.027212475984360024,0.25209335391066856,0.2159585333699286,6,2,0,0,train
amitryptyline,CN(C)CCC=C1c2ccccc2CCc2ccccc21,-4.55,train,TOX13187,0,train,0,0,0,0,0,0,0,0,0,108,C20H23N,277.183049736,240.21999999999994,23.183999999999987,14.007,0.0,20,23,1,0,0.865935381077174,0.0835727494583848,0.05049186946444085,0.0,1,0,0,0,train
amodiaquine,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,-5.79,train,TOX25568,0,train,0,0,0,1,0,1,1,0,0,130,C20H22ClN3O,355.1451400039999,240.21999999999994,22.175999999999988,42.021,15.999,20,22,3,1,0.6750236744419994,0.06231506537518015,0.11807996762853744,0.04495755460576784,4,2,1,0,train
atropine,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,-2.0,train,TOX113,0,valid,0,1,1,1,0,0,0,0,0,114,C17H23NO3,289.167793596,204.18699999999995,23.183999999999987,14.007,47.997,17,23,1,3,0.7056138228941682,0.08011749460043191,0.04840431965442764,0.1658643628509719,4,1,0,4,train
chlorpropamide,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,-3.25,train,TOX322,0,train,0,1,0,0,0,1,0,0,0,94,C10H13ClN2O3S,276.033540956,120.10999999999997,13.103999999999996,28.014,47.997,10,13,2,3,0.43400964787078344,0.04735044896926772,0.10122676109776148,0.17343402771504454,3,2,0,0,train
chlorzoxazone,O=c1[nH]c2cc(Cl)ccc2o1,-2.66,train,TOX2813,0,train,0,0,0,0,0,1,0,0,0,56,C7H4ClNO2,168.993056048,84.07699999999998,4.032,14.007,31.998,7,4,1,2,0.49583350534007203,0.02377821156239127,0.08260451620893217,0.1887041700330843,2,1,0,0,train
ciprofloxacin,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,-3.6,train,TOX27768,0,train,1,1,0,1,0,1,1,0,0,126,C17H18FN3O3,331.13321965599994,204.18699999999995,18.14399999999999,42.021,47.997,17,18,3,3,0.6162331332409828,0.05475830473793331,0.1268187127090331,0.14485418609493972,6,2,0,0,train
deprenyl,C#CCN(C)[C@H](C)Cc1ccccc1,-2.51,train,TOX24584,0,train,0,0,0,0,0,0,0,0,0,74,C13H17N,187.136099544,156.14299999999997,17.135999999999992,14.007,0.0,13,17,1,0,0.8337142124878526,0.09149642792306949,0.07478935958907766,0.0,1,0,0,1,train
diltiazem,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,-3.16,train,TOX2940,0,train,0,2,2,0,0,0,0,0,0,154,C22H26N2O4S,414.1613283119999,264.24199999999996,26.207999999999984,28.014,63.996,22,26,2,4,0.6374542550907416,0.06322386720286007,0.0675806401030572,0.1543831885498411,6,0,0,2,train
diphenydramine,CN(C)CCOC(c1ccccc1)c1ccccc1,-2.95,train,TOX537,0,train,0,0,1,0,0,0,0,0,0,100,C17H21NO,255.162314292,204.18699999999995,21.16799999999999,14.007,15.999,17,21,1,1,0.7996013486789288,0.08289441222426286,0.054851758882523166,0.06265248021428488,2,0,0,0,train
famotidine,NC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1,-2.65,train,TOX3039,0,train,0,0,0,0,0,0,4,4,0,112,C8H15N7O2S3,337.04493571999996,96.08799999999998,15.119999999999994,98.049,31.998,8,15,7,2,0.28474230714522775,0.04480584135413208,0.2905534351145038,0.09482125077047082,6,4,0,0,train
hydroflumethiazide,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,-2.97,train,TOX3132,0,test,0,0,0,0,0,3,3,1,0,112,C8H8F3N3O4S2,330.990832396,96.08799999999998,8.064,42.021,63.996,8,8,3,4,0.29003582887861945,0.02434069731992744,0.1268378524405594,0.19316806370115036,5,3,0,0,train
naproxen,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,-4.5,train,TOX20686,0,test,1,1,1,1,0,0,0,0,0,88,C14H14O3,230.094294308,168.15399999999997,14.111999999999995,0.0,47.997,14,14,0,3,0.7302693007560919,0.0612864420249888,0.0,0.20844425721891927,3,1,0,1,train
nortriptiline,CNCCC=C1c2ccccc2CCc2ccccc21,-4.02,train,TOX25109,0,train,0,0,0,0,0,0,1,0,0,102,C19H21N,263.167399672,228.20899999999995,21.16799999999999,14.007,0.0,19,21,1,0,0.8664497463779121,0.08036934665735197,0.05318090696473591,0.0,1,1,0,0,train
papaverine,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,-3.87,train,TOX5825,0,train,0,0,4,0,0,0,0,0,0,130,C20H21NO4,339.147058152,240.21999999999994,21.16799999999999,14.007,63.996,20,21,1,4,0.7077972014579051,0.06237054017342824,0.04127098243618716,0.188561275932479,5,0,0,0,train
phenobarbital,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,-2.29,train,TOX1122,0,test,0,3,0,0,0,0,0,0,0,88,C12H12N2O3,232.084792244,144.13199999999998,12.095999999999997,28.014,47.997,12,12,2,3,0.6206192758322246,0.05208427525092684,0.12062573469572296,0.2066707142211257,3,2,0,0,train
pindolol,CC(C)NCC(O)COc1cccc2[nH]ccc12,-3.79,train,TOX3476,0,train,0,0,1,1,0,0,1,0,0,98,C14H20N2O2,248.15247788,168.15399999999997,20.15999999999999,28.014,31.998,14,20,2,2,0.6771501977239595,0.08118360542190503,0.11281138503418892,0.12885481181994635,3,3,0,1,train
procaine,CCN(CC)CCOC(=O)c1ccc(N)cc1,-1.72,train,TOX24435,0,train,0,1,1,0,0,0,1,1,0,94,C13H20N2O2,236.15247788,156.14299999999997,20.15999999999999,28.014,31.998,13,20,2,2,0.6607409601591095,0.08530986183695487,0.11854516217760193,0.1354040158263335,4,1,0,0,train
sarafloxacin,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,-3.13,train,TOX25939,0,test,1,1,0,1,0,2,1,0,0,144,C20H17F2N3O3,385.123797844,240.21999999999994,17.135999999999992,42.021,47.997,20,17,3,3,0.6233489892830263,0.044466357007551145,0.1090406622207229,0.12454783714352435,6,2,0,0,train
sparfloxacin,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,-3.37,train,TOX3590,0,train,1,1,0,1,0,2,2,1,0,150,C19H22F2N4O3,392.165997004,228.20899999999995,22.175999999999988,56.028,47.997,19,22,4,3,0.5815634827194279,0.05651289735630948,0.14278069142673652,0.12231464350697996,7,3,0,2,train
tetracaine,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,-3.01,train,TOX22448,0,valid,0,1,1,0,0,0,1,0,0,106,C15H24N2O2,264.183778008,180.16499999999996,24.191999999999986,28.014,31.998,15,24,2,2,0.681490643759291,0.09150845976646275,0.10596552545873385,0.12103537101551246,4,1,0,0,train
thymol,Cc1ccc(C(C)C)c(O)c1,-2.19,train,TOX14972,0,train,0,0,0,1,0,0,0,0,0,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.799555321825843,0.09394159272005907,0.0,0.10650308545409763,1,1,0,0,train
1-(3-chlorophenyl)propan-1-one,CCC(=O)c1cccc(Cl)c1,-1.8467055699,valid,TOX29133,0,train,0,1,0,0,0,1,0,0,1,58,C9H9ClO,168.034192588,108.09899999999998,9.072,0.0,15.999,9,9,0,1,0.641069130545655,0.05380048985013906,0.0,0.09488029509616126,1,0,0,0,valid
linalool,C=CC(C)(O)CCC=C(C)C,-1.9871,valid,TOX5502,0,test,0,0,0,1,0,0,0,0,0,64,C10H18O,154.135765196,120.10999999999997,18.14399999999999,0.0,15.999,10,18,0,1,0.7786558446189051,0.11762494084393815,0.0,0.1037192145371565,1,1,0,1,valid
"propazine;  2-chloro-4,6-bis(isopropylamino)-1,3,5-triazine",CC(C)Nc1nc(Cl)nc(NC(C)C)n1,-4.46,valid,TOX1196,0,train,0,0,0,0,0,1,2,0,0,84,C9H16ClN5,229.10942319199998,108.09899999999998,16.127999999999993,70.035,0.0,9,16,5,0,0.47057876063818194,0.07020873691313145,0.30487778334022586,0.0,5,2,0,0,valid
isosorbide dinitrate,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],-2.6328,valid,TOX25832,0,train,0,0,2,0,0,0,0,0,0,90,C6H8N2O8,236.02806521600002,72.06599999999999,8.064,28.014,127.99199999999999,6,8,2,8,0.3051885354202663,0.034149811972761464,0.11863502388454113,0.5420266287224311,8,0,0,4,valid
2-butyloctan-1-ol,CCCCCCC(CO)CCCC,-5.2703037605,valid,TOX24818,0,train,0,0,0,1,0,0,0,0,0,80,C12H26O,186.198365452,144.13199999999998,26.207999999999984,0.0,15.999,12,26,0,1,0.7734934715759986,0.1406468855151095,0.0,0.08585964290889188,1,1,0,1,valid
cyclohexane,C1CCCCC1,-3.1,valid,TOX1923,0,train,0,0,0,0,0,0,0,0,0,36,C6H12,84.093900384,72.06599999999999,12.095999999999997,0.0,0.0,6,12,0,0,0.8562771797248162,0.14372282027518352,0.0,0.0,0,0,0,0,valid
sucrose octaacetate,CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,-2.8726,valid,TOX22423,0,train,0,8,11,0,0,0,0,0,0,264,C28H38O19,678.2007289960001,336.3080000000001,38.303999999999995,0.0,303.981,28,38,0,19,0.49559603473657987,0.05644620560483232,0.0,0.4479577596585875,19,0,3,9,valid
"2-cyclohexyl-4,6-dinitrophenol",O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1,-4.2492,valid,TOX4064,0,train,0,0,0,1,0,0,0,0,0,102,C12H14N2O5,266.09027154800003,144.13199999999998,14.111999999999995,28.014,79.995,12,14,2,5,0.5413347455239942,0.05300221969329923,0.10521571587925772,0.30044731890344906,5,1,0,0,valid
(3-chloropropyl)triethoxysilane,CCO[Si](CCCCl)(OCC)OCC,-3.3285834497000004,valid,TOX9267,0,train,0,0,0,0,0,1,0,0,0,86,C9H21ClO3Si,240.09484874199998,108.09899999999998,21.16799999999999,0.0,47.997,9,21,0,3,0.4489105202177714,0.08790588157124286,0.0,0.19932060647084968,3,0,0,0,valid
benzyl alcohol,OCc1ccccc1,-0.4319,valid,TOX152,0,train,0,0,0,1,0,0,0,0,0,42,C7H8O,108.057514876,84.07699999999998,8.064,0.0,15.999,7,8,0,1,0.7774828925466988,0.07457000184945443,0.0,0.1479471056038469,1,1,0,0,valid
"2,4,6-trimethylbenzoic acid",Cc1cc(C)c(C(=O)O)c(C)c1,-2.3566,valid,TOX28175,0,train,1,1,0,1,0,0,0,0,0,64,C10H12O2,164.083729624,120.10999999999997,12.095999999999997,0.0,31.998,10,12,0,2,0.7314681737351099,0.07366446615185987,0.0,0.19486736011303016,2,1,0,0,valid
doxepin,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,-3.9469,valid,TOX25145,0,train,0,0,1,0,0,0,0,0,0,108,C19H21NO,279.162314292,228.20899999999995,21.16799999999999,14.007,15.999,19,21,1,1,0.8168320907141807,0.07576695790366626,0.05013547710490617,0.05726547427724665,2,0,0,0,valid
allethrin,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,-4.8179,valid,TOX15180,0,test,0,2,1,0,0,0,0,0,1,120,C19H26O3,302.18819469199997,228.20899999999995,26.207999999999984,0.0,47.997,19,26,0,3,0.75462445521702,0.08666265450673573,0.0,0.1587128902762438,3,0,0,3,valid
n-propylbenzene,CCCc1ccccc1,-3.3622,valid,TOX22219,0,test,0,0,0,0,0,0,0,0,0,48,C9H12,120.093900384,108.09899999999998,12.095999999999997,0.0,0.0,9,12,0,0,0.8993635342568328,0.10063646574316737,0.0,0.0,0,0,0,0,valid
"3,3,5-trimethylcyclohexanone",CC1CC(=O)CC(C)(C)C1,-1.6471414632,valid,TOX24996,0,train,0,1,0,0,0,0,0,0,1,58,C9H16O,140.120115132,108.09899999999998,16.127999999999993,0.0,15.999,9,16,0,1,0.7708912755123871,0.11501433400367975,0.0,0.1140943904839331,1,0,0,1,valid
nicotine,CN1CCC[C@H]1c1cccnc1,0.7898,valid,TOX930,0,test,0,0,0,0,0,0,0,0,0,64,C10H14N2,162.115698448,120.10999999999997,14.111999999999995,28.014,0.0,10,14,2,0,0.7403412312926846,0.08698439310633889,0.17267437560097637,0.0,2,0,0,1,valid
sulfamethazine,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,-2.73,valid,TOX1290,0,train,0,0,0,0,0,0,2,1,0,100,C12H14N4O2S,278.083746688,144.13199999999998,14.111999999999995,56.028,31.998,12,14,4,2,0.5178326992099505,0.05070112848812768,0.20129555179512607,0.11496135979046984,5,2,0,0,valid
(4-methoxyphenyl)methanol,COc1ccc(CO)cc1,-0.7447271456,valid,TOX24357,0,train,0,0,1,1,0,0,0,0,0,54,C8H10O2,138.06807956,96.08799999999998,10.079999999999998,0.0,31.998,8,10,0,2,0.6954532953114368,0.07295571993109737,0.0,0.23159098475746567,2,1,0,0,valid
Lindane,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-4.64,valid,TOX687,0,train,0,0,0,0,0,6,0,0,0,72,C6H6Cl6,287.860066272,72.06599999999999,6.048,0.0,0.0,6,6,0,0,0.24779254002310608,0.020795510810364747,0.0,0.0,0,0,0,0,valid
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,-5.09,valid,TOX2421,0,train,0,1,1,0,0,0,0,0,0,90,C13H16N2O2,232.121177752,156.14299999999997,16.127999999999993,28.014,31.998,13,16,2,2,0.6722101918780109,0.06943254564475229,0.12060288527356718,0.1377543772036697,2,2,0,0,valid
heroin,CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,-2.7894,valid,TOX28835,0,train,0,2,3,0,0,0,0,0,0,142,C21H23NO5,369.1576228360001,252.23099999999994,23.183999999999987,14.007,79.995,21,23,1,5,0.6827812472084388,0.06275834625910551,0.03791650086487626,0.21654390566757883,6,0,0,5,valid
"2,4-dichlorobenzoic acid",O=C(O)c1ccc(Cl)cc1Cl,-2.6003,valid,TOX4977,0,train,1,1,0,1,0,2,0,0,0,58,C7H4Cl2O2,189.958834728,84.07699999999998,4.032,0.0,31.998,7,4,0,2,0.44016375848764216,0.021108510939046036,0.0,0.16751739410406624,2,1,0,0,valid
4-ethenylcyclohex-1-ene,C=CC1CC=CCC1,-3.3351930307,valid,TOX1437,0,train,0,0,0,0,0,0,0,0,0,44,C8H12,108.093900384,96.08799999999998,12.095999999999997,0.0,0.0,8,12,0,0,0.8881904902758263,0.11180950972417361,0.0,0.0,0,0,0,1,valid
"2,2,4-trimethylpentane",CC(C)CC(C)(C)C,-4.6704,valid,TOX4370,0,train,0,0,0,0,0,0,0,0,0,50,C8H18,114.14085057599999,96.08799999999998,18.14399999999999,0.0,0.0,8,18,0,0,0.8411653477134252,0.15883465228657465,0.0,0.0,0,0,0,0,valid
picolinic acid,O=C(O)c1ccccn1,0.892,valid,TOX11903,0,train,1,1,0,1,0,0,0,0,0,46,C6H5NO2,123.0320284,72.06599999999999,5.04,14.007,31.998,6,5,1,2,0.5853741745254283,0.04093866510709848,0.11377537344347785,0.25991178692399547,3,1,0,0,valid
4-chloroaniline,Nc1ccc(Cl)cc1,-1.628640918,valid,TOX296,0,train,0,0,0,0,0,1,1,1,0,42,C6H6ClN,127.01887687199999,72.06599999999999,6.048,14.007,0.0,6,6,1,0,0.5648956683963816,0.04740777901453274,0.10979509931490743,0.0,1,1,0,0,valid
"benzene, 1-methoxy-4-(2-propenyl)-",C=CCc1ccc(OC)cc1,-2.9209,valid,TOX575,0,valid,0,0,1,0,0,0,0,0,0,58,C10H12O,148.088815004,120.10999999999997,12.095999999999997,0.0,15.999,10,12,0,1,0.8104314969130595,0.0816166795992038,0.0,0.10795182348773659,1,0,0,0,valid
4-(propan-2-yl)cyclohexan-1-ol,CC(C)C1CCC(O)CC1,-2.0680942751,valid,TOX27149,0,train,0,0,0,1,0,0,0,0,0,60,C9H18O,142.135765196,108.09899999999998,18.14399999999999,0.0,15.999,9,18,0,1,0.7599654110600245,0.12755726156831312,0.0,0.11247732737166241,1,1,0,0,valid
phthalimide,O=C1NC(=O)c2ccccc21,-2.6114,valid,TOX6514,0,train,0,2,0,0,0,0,0,0,0,54,C8H5NO2,147.0320284,96.08799999999998,5.04,14.007,31.998,8,5,1,2,0.6530689920004349,0.03425472191826443,0.09519958133117656,0.21747670475012407,2,1,0,0,valid
enoxacin,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,-2.92,valid,TOX2984,0,train,1,1,0,1,0,1,1,0,0,122,C15H17FN4O3,320.12846862400005,180.16499999999996,17.135999999999992,56.028,47.997,15,17,4,3,0.5624461482748716,0.05349583546659005,0.17491040321674303,0.14983891310048575,7,2,0,0,valid
"2,4-di-tert-butylphenol",CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,-3.7960463334,valid,TOX6602,0,test,0,0,0,1,0,0,0,0,0,84,C14H22O,206.167065324,168.15399999999997,22.175999999999988,0.0,15.999,14,22,0,1,0.8149799591913885,0.1074788323502755,0.0,0.07754120845833598,1,1,0,0,valid
furalaxyl,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,-3.1173,valid,TOX27543,0,train,0,2,1,0,0,0,0,0,0,116,C17H19NO4,301.131408088,204.18699999999995,19.15199999999999,14.007,63.996,17,19,1,4,0.6775922373914022,0.06355569419463596,0.0464820702059454,0.2123699982080161,4,0,0,1,valid
dimethoxon,CNC(=O)CSP(=O)(OC)OC,0.6712,valid,TOX17580,0,test,0,1,0,0,0,0,0,0,0,72,C5H12NO4PS,213.022465494,60.05499999999999,12.095999999999997,14.007,63.996,5,12,1,4,0.281690471164896,0.05673679026243579,0.06570041511292479,0.30017589530711325,5,1,0,0,valid
4-methyl-2-pentanol,CC(C)CC(C)O,-0.7945,valid,TOX6781,0,train,0,0,0,1,0,0,0,0,0,44,C6H14O,102.104465068,72.06599999999999,14.111999999999995,0.0,15.999,6,14,0,1,0.7053054992806601,0.1381132740244869,0.0,0.15658122669485308,1,1,0,1,valid
"carbamic acid, diethylthio-, s-ethyl ester",CCSC(=O)N(CC)CC,-1.6917,valid,TOX21925,0,train,0,1,0,0,0,0,0,0,0,60,C7H15NOS,161.0874351,84.07699999999998,15.119999999999994,14.007,15.999,7,15,1,1,0.5213430892292429,0.09375581323246726,0.08685434364729956,0.09920629999379924,2,0,0,0,valid
octanal,CCCCCCCC=O,-2.3598,valid,TOX1643,0,train,0,1,0,0,0,0,0,0,0,54,C8H16O,128.120115132,96.08799999999998,16.127999999999993,0.0,15.999,8,16,0,1,0.7494286939905626,0.12578871426900123,0.0,0.12478259174043599,1,0,0,0,valid
"2,4,6-trimethylphenol",Cc1cc(C)c(O)c(C)c1,-2.055,valid,TOX2049,0,train,0,0,0,1,0,0,0,0,0,54,C9H12O,136.088815004,108.09899999999998,12.095999999999997,0.0,15.999,9,12,0,1,0.7937133794440283,0.08881448521961319,0.0,0.11747213533635845,1,1,0,0,valid
cresyl diphenyl phosphate,Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,-6.1517,valid,TOX4861,0,train,0,0,0,0,0,0,0,0,0,122,C19H17O4P,340.08644565400004,228.20899999999995,17.135999999999992,0.0,63.996,19,17,0,4,0.6705816669849989,0.05035334910303686,0.0,0.1880493072594508,4,0,1,0,valid
bifenthrin,Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,-6.6262,valid,TOX160,0,test,0,1,1,0,0,4,0,0,0,154,C23H22ClF3O2,422.126042284,276.253,22.175999999999988,0.0,31.998,23,22,0,2,0.653274970795083,0.05244115268377811,0.0,0.07566792945416365,2,0,1,2,valid
ethisterone,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,-5.6576,valid,TOX3016,0,valid,0,1,0,1,0,0,0,0,1,124,C21H28O2,312.208930136,252.23099999999994,28.223999999999982,0.0,31.998,21,28,0,2,0.8072606119960438,0.09033038569000769,0.0,0.10240900231394799,2,1,0,6,valid
metconazole,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,-4.3288,valid,TOX14497,0,train,0,0,0,1,0,1,0,0,0,118,C17H22ClN3O,319.14514000400004,204.18699999999995,22.175999999999988,42.021,15.999,17,22,3,1,0.6384115609249739,0.06933553446141143,0.13138295876636777,0.0500225115371628,4,1,0,2,valid
1-Nitronaphthalene,O=[N+]([O-])c1cccc2ccccc12,-3.71,valid,TOX978,0,train,0,0,0,0,0,0,0,0,0,64,C10H7NO2,173.047678464,120.10999999999997,7.056,14.007,31.998,10,7,1,2,0.6935918831675049,0.04074585236558084,0.08088536764238816,0.18477689682452605,2,0,0,0,valid
prop-2-en-1-yl heptanoate,C=CCOC(=O)CCCCCC,-3.5976237668,valid,TOX24754,0,test,0,1,1,0,0,0,0,0,0,70,C10H18O2,170.130679816,120.10999999999997,18.14399999999999,0.0,31.998,10,18,0,2,0.7054836360218969,0.10657143528416696,0.0,0.1879449286939361,2,0,0,0,valid
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,-1.59,valid,TOX3067,0,train,0,0,1,0,0,3,1,0,0,118,C17H18F3NO,309.134048856,204.18699999999995,18.14399999999999,14.007,15.999,17,18,1,1,0.6600922636269885,0.05865561485916379,0.045281591563729476,0.051721295311494817,2,1,0,1,valid
2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,-2.7667755992000003,valid,TOX2977,0,train,4,4,0,4,0,0,0,0,0,114,C10H16N2O8,292.09066547199996,120.10999999999997,16.127999999999993,28.014,127.99199999999999,10,16,2,8,0.41099218461285764,0.05518676174703327,0.09585825543039377,0.4379627982097151,10,4,0,0,valid
heptyl p-hydroxybenzoate,CCCCCCCOC(=O)c1ccc(O)cc1,-4.0725,valid,TOX2523,0,train,0,1,1,1,0,0,0,0,0,94,C14H20O3,236.1412445,168.15399999999997,20.15999999999999,0.0,47.997,14,20,0,3,0.7115792324521497,0.08531130586388272,0.0,0.20310946168396732,3,1,0,0,valid
sulfonal,CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,-1.927,valid,TOX28500,0,train,0,0,0,0,0,0,0,0,0,80,C7H16O4S2,228.049000992,84.07699999999998,16.127999999999993,0.0,63.996,7,16,0,4,0.3682177502353997,0.0706330610725469,0.0,0.28027240677075355,4,0,0,0,valid
dichlofenthion,CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,-6.1094,valid,TOX20274,0,train,0,0,0,0,0,2,0,0,0,96,C10H13Cl2O3PS,313.970007266,120.10999999999997,13.103999999999996,0.0,47.997,10,13,0,3,0.3811104271508258,0.04157914442914346,0.0,0.15229503931361413,4,0,0,0,valid
dulcin,CCOc1ccc(NC(N)=O)cc1,-2.173,valid,TOX580,0,train,0,1,1,0,0,0,0,1,0,70,C9H12N2O2,180.089877624,108.09899999999998,12.095999999999997,28.014,31.998,9,12,2,2,0.5998601608150627,0.0671228087699146,0.1554545605886564,0.1775624698263664,2,2,0,0,valid
piroxicam,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,-4.5,valid,TOX1170,0,train,0,1,0,1,0,0,0,0,0,118,C15H13N3O4S,331.06267689599997,180.16499999999996,13.103999999999996,42.021,63.996,15,13,3,4,0.5437252718400012,0.039546948420566566,0.126816416329413,0.19313541751545932,5,2,0,0,valid
4-heptylphenol,CCCCCCCc1ccc(O)cc1,-3.6597017052,valid,TOX9036,0,train,0,0,0,1,0,0,0,0,0,78,C13H20O,192.15141526,156.14299999999997,20.15999999999999,0.0,15.999,13,20,0,1,0.8119676342419734,0.10483510311905225,0.0,0.0831972626389741,1,1,0,0,valid
"ethane-1,2-diylbis(oxyethane-2,1-diyl) diacetate",CC(=O)OCCOCCOCCOC(C)=O,0.6303241084000001,valid,TOX6223,0,test,0,2,4,0,0,0,0,0,0,94,C10H18O6,234.110338296,120.10999999999997,18.14399999999999,0.0,95.994,10,18,0,6,0.5127471739353163,0.0774563710255797,0.0,0.40979645503910395,6,0,0,0,valid
n-nitrosodiethanolamine,O=NN(CCO)CCO,0.8724,valid,TOX1027,0,train,0,0,0,2,0,0,0,0,0,54,C4H10N2O3,134.06914218,48.044,10.079999999999998,28.014,47.997,4,10,2,3,0.358176464010139,0.07514817161814587,0.20884929362209712,0.35782607074961786,4,2,0,0,valid
"1,3-dichloro-2-methylbenzene",Cc1c(Cl)cccc1Cl,-3.7919361419,valid,TOX20697,0,test,0,0,0,0,0,2,0,0,0,48,C7H6Cl2,159.984655552,84.07699999999998,6.048,0.0,0.0,7,6,0,0,0.5221168594866826,0.037557985729455824,0.0,0.0,0,0,0,0,valid
2-methyltetrahydrofuran,CC1CCCO1,0.2069,valid,TOX10258,0,valid,0,0,1,0,0,0,0,0,0,36,C5H10O,86.07316494,60.05499999999999,10.079999999999998,0.0,15.999,5,10,0,1,0.6972275756379593,0.11702695799568112,0.0,0.1857454663663594,1,0,0,1,valid
"2,3,4,5-Tetrachlorophenol",Oc1cc(Cl)c(Cl)c(Cl)c1Cl,-3.15,valid,TOX2220,0,train,0,0,0,1,0,4,0,0,0,60,C6H2Cl4O,229.885975404,72.06599999999999,2.016,0.0,15.999,6,2,0,1,0.3107726408300379,0.008693664750553057,0.0,0.068993026956398,1,1,0,0,valid
strychnine,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,-3.3202,valid,TOX3600,0,test,0,1,1,0,0,0,0,0,0,128,C21H22N2O2,334.168127944,252.23099999999994,22.175999999999988,28.014,31.998,21,22,2,2,0.7542364518762388,0.06631202174517592,0.08376916383339462,0.0956823625451903,3,0,0,6,valid
"2,2-dibromo-2-cyanoacetamide",N#CC(Br)(Br)C(N)=O,-1.2075,valid,TOX12361,0,train,0,1,0,0,0,2,0,1,0,44,C3H2Br2N2O,239.853386884,36.033,2.016,28.014,15.999,3,2,2,1,0.1489767230330343,0.00833505602182991,0.11582254930334478,0.06614710381609956,2,1,0,0,valid
N-(2-methylphenyl)-3-oxobutanamide,CC(=O)CC(=O)Nc1ccccc1C,-1.8501922609,valid,TOX6562,0,train,0,2,0,0,0,0,0,0,1,74,C11H13NO2,191.094628656,132.12099999999998,13.103999999999996,14.007,31.998,11,13,1,2,0.6909010092558698,0.06852481305234533,0.07324687549024735,0.16732730220153744,2,1,0,0,valid
"4,4'-disulfanediyldimorpholine",C1CN(SSN2CCOCC2)CCO1,-3.2596343038,valid,TOX6698,0,train,0,0,2,0,0,0,0,0,0,82,C8H16N2O2S2,236.065319752,96.08799999999998,16.127999999999993,28.014,31.998,8,16,2,2,0.40652896827747276,0.06823431854528224,0.11852158976485226,0.13537709107216903,6,0,0,0,valid
procymidone,CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,-4.8003,valid,TOX13923,0,train,0,2,0,0,0,2,0,0,0,94,C13H11Cl2NO2,283.016683952,156.14299999999997,11.087999999999997,14.007,31.998,13,11,1,2,0.5495245335078938,0.03902274215005172,0.049295774647887314,0.1126127077306417,2,0,0,2,valid
1-hexene,C=CCCCC,-3.2261,valid,TOX5402,0,test,0,0,0,0,0,0,0,0,0,36,C6H12,84.093900384,72.06599999999999,12.095999999999997,0.0,0.0,6,12,0,0,0.8562771797248163,0.14372282027518354,0.0,0.0,0,0,0,0,valid
isopropyl formate,CC(C)OC=O,-0.6301,valid,TOX7258,0,train,0,1,1,0,0,0,0,0,0,36,C4H8O2,88.052429496,48.044,8.064,0.0,31.998,4,8,0,2,0.5452977095771003,0.09152611626903957,0.0,0.36317617415386017,2,0,0,0,valid
"simetryne; 2-methylthio-4,6-di(ethylamino)-1,3,5-triazine",CCNc1nc(NCC)nc(SC)n1,-2.73,valid,TOX17596,0,train,0,0,0,0,0,0,2,0,0,78,C8H15N5S,213.10481647999998,96.08799999999998,15.119999999999994,70.035,0.0,8,15,5,0,0.4504617692560123,0.07088275280108759,0.32832497304392666,0.0,6,2,0,0,valid
ethyl b-phenylpropionate,CCOC(=O)CCc1ccccc1,-2.9086,valid,TOX27095,0,valid,0,1,1,0,0,0,0,0,0,70,C11H14O2,178.099379688,132.12099999999998,14.111999999999995,0.0,31.998,11,14,0,2,0.7412907967749716,0.07917814521603982,0.0,0.17953105800898833,2,0,0,0,valid
Pyromellitic dianhydride,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,-1.4062217243,valid,TOX6536,0,train,0,0,0,0,0,0,0,0,0,78,C10H2O6,217.985137784,120.10999999999997,2.016,0.0,95.994,10,2,0,6,0.5506601870529984,0.009242618741976896,0.0,0.44009719420502486,6,0,0,0,valid
2-methyl-6-methylideneoct-7-en-2-yl acetate,C=CC(=C)CCCC(C)(C)OC(C)=O,-3.5974164985000003,valid,TOX27416,0,train,0,1,1,0,0,0,0,0,0,80,C12H20O2,196.14632988,144.13199999999998,20.15999999999999,0.0,31.998,12,20,0,2,0.7342809108971419,0.10270518110958271,0.0,0.16301390799327528,2,0,0,0,valid
azacyclotridecan-2-one,O=C1CCCCCCCCCCCN1,-2.8195043204,valid,TOX7344,0,test,0,1,0,0,0,0,0,0,0,82,C12H23NO,197.177964356,144.13199999999998,23.183999999999987,14.007,15.999,12,23,1,1,0.7304405996290327,0.11749323440873288,0.07098549578860949,0.08108067017362484,1,1,0,0,valid
"3,5-dichlorobenzoic acid",O=C(O)c1cc(Cl)cc(Cl)c1,-3.1137,valid,TOX4981,0,train,1,1,0,1,0,2,0,0,0,58,C7H4Cl2O2,189.958834728,84.07699999999998,4.032,0.0,31.998,7,4,0,2,0.4401637584876421,0.021108510939046032,0.0,0.16751739410406621,2,1,0,0,valid
"1,2-bis(prop-2-en-1-yl) benzene-1,2-dicarboxylate",C=CCOC(=O)c1ccccc1C(=O)OCC=C,-3.2211356868000003,valid,TOX392,0,valid,0,2,2,0,0,0,0,0,0,94,C14H14O4,246.089208928,168.15399999999997,14.111999999999995,0.0,63.996,14,14,0,4,0.6828256084982661,0.0573048216939682,0.0,0.25986956980776577,4,0,0,0,valid
demeton-s,CCOP(=O)(OCC)SCCSCC,-2.1112,valid,TOX2306,0,test,0,0,0,0,0,0,0,0,0,86,C8H19O3PS2,258.051323098,96.08799999999998,19.15199999999999,0.0,47.997,8,19,0,3,0.3719367512434922,0.07413342623236367,0.0,0.18578644835394534,5,0,0,0,valid
"minoxidil;  2,4-diamino-6-piperidinopyrimidine 3-oxide",Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],-1.94,valid,TOX20685,0,test,0,0,0,0,0,0,2,2,0,82,C9H15N5O,209.12766009999999,108.09899999999998,15.119999999999994,70.035,15.999,9,15,5,1,0.5165947441613739,0.07225702857306703,0.3346905420710814,0.0764576851944775,5,2,0,0,valid
"cinnamic acid, p-methoxy-",COc1ccc(/C=C/C(=O)O)cc1,-2.3984,valid,TOX26059,0,train,1,1,1,1,0,0,0,0,0,68,C10H10O3,178.06299418,120.10999999999997,10.079999999999998,0.0,47.997,10,10,0,3,0.6740671317211693,0.0565697834297676,0.0,0.2693630848490631,3,1,0,0,valid
(2E)-but-2-enedioic acid,O=C(O)/C=C/C(=O)O,-1.2196294277,valid,TOX1518,0,train,2,2,0,2,0,0,0,0,0,44,C4H4O4,116.01095860800001,48.044,4.032,0.0,63.996,4,4,0,4,0.41391550072368877,0.03473705975601351,0.0,0.5513474395202979,4,2,0,0,valid
mebendazole,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,-3.88,valid,TOX20682,1,train,0,2,1,0,0,0,0,0,1,110,C16H13N3O3,295.0956912760001,192.17599999999996,13.103999999999996,42.021,47.997,16,13,3,3,0.650786662964192,0.044375512194461175,0.14230032035435392,0.1625375044869928,4,2,0,0,valid
"benzenesulfonamide, 4-amino-n-(6-ethoxy-3-pyrid-",CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,-2.427,valid,TOX28622,0,train,0,0,1,0,0,0,2,1,0,106,C12H14N4O3S,294.07866130800005,144.13199999999998,14.111999999999995,56.028,47.997,12,14,4,3,0.4896852576647097,0.047945205479452045,0.19035388127853883,0.16306873776908026,6,2,0,0,valid
heptachlor,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,-6.3168,valid,TOX679,0,valid,0,0,0,0,0,7,0,0,0,94,C10H5Cl7,369.82109392,120.10999999999997,5.04,0.0,0.0,10,5,0,0,0.3217338429930274,0.013500445996876682,0.0,0.0,0,0,1,5,valid
glafenine,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,-4.54,valid,TOX25497,0,train,0,1,1,2,0,1,1,0,0,134,C19H17ClN2O4,372.087684704,228.20899999999995,17.135999999999992,28.014,63.996,19,17,2,4,0.6121354691959398,0.04596467886955213,0.07514323726958648,0.17165940645050534,6,3,0,1,valid
"(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate",C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl,-4.676528089,valid,TOX14365,0,test,0,2,2,0,0,4,0,0,0,172,C20H18ClF3N2O6,474.080548636,240.21999999999994,18.14399999999999,28.014,95.994,20,18,2,6,0.5059190975929774,0.03821245569364324,0.058999323952916786,0.20216966886329313,8,0,0,0,valid
fluvalinate,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,-8.0025,valid,TOX4110,0,valid,0,1,2,0,0,4,1,0,0,182,C26H22ClF3N2O3,502.12710490399996,312.28600000000006,22.175999999999988,28.014,47.997,26,22,2,3,0.6209456772448897,0.044094488188976336,0.05570269625387733,0.09543664996420899,5,1,2,2,valid
fludioxonil,N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,-5.1395,valid,TOX12398,0,train,0,0,2,0,0,2,0,0,0,90,C12H6F2N2O2,248.039733872,144.13199999999998,6.048,28.014,31.998,12,6,2,2,0.5807371831031316,0.024368623785195102,0.1128741115605912,0.1289264589746483,3,1,0,0,valid
"2,2-dimethylpropane-1,3-diol",CC(C)(CO)CO,0.901422988,valid,TOX7036,0,valid,0,0,0,2,0,0,0,0,0,44,C5H12O2,104.083729624,60.05499999999999,12.095999999999997,0.0,31.998,5,12,0,2,0.5766257957349566,0.11614129756406685,0.0,0.3072329067009765,2,2,0,0,valid
propargite,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,-5.8457,valid,TOX4276,0,train,0,0,1,0,0,0,0,0,0,132,C19H26O4S,350.155180312,228.20899999999995,26.207999999999984,0.0,63.996,19,26,0,4,0.65113273225291,0.07477744807121656,0.0,0.18259529787719694,4,0,0,3,valid
3-hydroxy-4-methoxybenzaldehyde,COc1ccc(C=O)cc1O,-1.8262432451,valid,TOX29383,0,train,0,1,1,1,0,0,0,0,0,58,C8H8O3,152.047344116,96.08799999999998,8.064,0.0,47.997,8,8,0,3,0.6315388204983273,0.05300067696797219,0.0,0.31546050253370056,3,1,0,0,valid
1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,0.2567187446,valid,TOX3737,0,test,0,0,1,1,0,0,0,0,0,112,C17H27NO2,277.204179104,204.18699999999995,27.215999999999983,14.007,31.998,17,27,1,2,0.7360530337985928,0.0981082016380205,0.0504924155035183,0.11534634905986854,3,1,0,1,valid
tropicamide,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,-1.7,valid,TOX25220,0,train,0,1,0,1,0,0,0,0,0,110,C17H20N2O2,284.15247788,204.18699999999995,20.15999999999999,28.014,31.998,17,20,2,2,0.7180606205535959,0.07089629658284068,0.0985163121265724,0.11252677073699092,3,1,0,1,valid
quinolin-8-ol,Oc1cccc2cccnc12,-2.3496052546,valid,TOX730,0,train,0,0,0,1,0,0,0,0,0,54,C9H7NO,145.052763844,108.09899999999998,7.056,14.007,15.999,9,7,1,1,0.7446834893669787,0.04860809721619444,0.09649285965238599,0.1102155537644409,2,1,0,0,valid
"3,3'-dichlorobenzidine",Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl,-4.912,valid,TOX433,1,train,0,0,0,0,0,2,2,2,0,82,C12H10Cl2N2,252.02210368,144.13199999999998,10.079999999999998,28.014,0.0,12,10,2,0,0.5693946241486655,0.0398211209961601,0.1106695321018283,0.0,2,2,0,0,valid
"2,4-dichloro-1-nitrobenzene",O=[N+]([O-])c1ccc(Cl)cc1Cl,-3.0091456414,valid,TOX4998,0,train,0,0,0,0,0,2,0,0,0,58,C6H3Cl2NO2,190.954083696,72.06599999999999,3.024,14.007,31.998,6,3,1,2,0.3753417950948172,0.015749917969177248,0.07295274503778627,0.16665538200321875,2,0,0,0,valid
ethiofencarb,CCSCc1ccccc1OC(=O)NC,-2.0927,valid,TOX17545,0,train,0,1,1,0,0,0,0,0,0,82,C11H15NO2S,225.08234972,132.12099999999998,15.119999999999994,14.007,31.998,11,15,1,2,0.5863887125909291,0.06710664719745418,0.06216685233430828,0.14201577361270767,3,1,0,0,valid
"2,3,5,6-tetrachloronitrobenzene",O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl,-5.0963,valid,TOX6098,0,train,0,0,0,0,0,4,0,0,0,70,C6HCl4NO2,258.87613899200005,72.06599999999999,1.008,14.007,31.998,6,1,1,2,0.2762303030767638,0.0038636825340851158,0.05368908854655775,0.12264892234688049,2,0,0,0,valid
2-methylbutan-1-ol,CCC(C)CO,-0.4681010618999999,valid,TOX7069,0,train,0,0,0,1,0,0,0,0,0,38,C5H12O,88.088815004,60.05499999999999,12.095999999999997,0.0,15.999,5,12,0,1,0.6812819058423142,0.13722064662507089,0.0,0.18149744753261488,1,1,0,1,valid
Tetrachloroethylene,ClC(Cl)=C(Cl)Cl,-2.74,valid,TOX1319,0,train,0,0,0,0,0,4,0,0,0,36,C2Cl4,163.87541072,24.022,0.0,0.0,0.0,2,0,0,0,0.14485569907256654,0.0,0.0,0.0,0,0,0,0,valid
cyromazine,Nc1nc(N)nc(NC2CC2)n1,-1.179,valid,TOX3999,0,valid,0,0,0,0,0,0,3,2,0,64,C6H10N6,166.09669431999998,72.06599999999999,10.079999999999998,84.042,0.0,6,10,6,0,0.43364141815293517,0.0606541988591234,0.5057043829879414,0.0,6,3,0,0,valid
"1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one",Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,-1.91,valid,TOX3529,0,train,0,0,0,0,0,0,0,0,0,90,C14H18N2O,230.141913196,168.15399999999997,18.14399999999999,28.014,15.999,14,18,2,1,0.7301171025265834,0.07878043167716692,0.12163552761266286,0.06946693818358653,3,0,0,0,valid
terbacil,Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl,-2.4845,valid,TOX4317,0,train,0,0,0,0,0,1,0,0,0,78,C9H13ClN2O2,216.066555336,108.09899999999998,13.103999999999996,28.014,31.998,9,13,2,2,0.4989153912898997,0.06047962781767496,0.12929458895637566,0.14768216810973472,3,1,0,0,valid
"benzamide, 2-iodo-n-phenyl",O=C(Nc1ccccc1)c1ccccc1I,-4.2084,valid,TOX21623,0,train,0,1,0,0,0,1,0,0,0,80,C13H10INO,322.98071194,156.14299999999997,10.079999999999998,14.007,15.999,13,10,1,1,0.48321588943252464,0.03119458551122912,0.04334747611664547,0.049512120396245515,1,1,0,0,valid
"1,4-dimethylnaphthalene",Cc1ccc(C)c2ccccc12,-4.1369,valid,TOX15423,0,train,0,0,0,0,0,0,0,0,0,60,C12H12,156.093900384,144.13199999999998,12.095999999999997,0.0,0.0,12,12,0,0,0.922574698517551,0.07742530148244871,0.0,0.0,0,0,0,0,valid
hexane,CCCCCC,-3.9441703352,valid,TOX1917,0,train,0,0,0,0,0,0,0,0,0,38,C6H14,86.109550448,72.06599999999999,14.111999999999995,0.0,0.0,6,14,0,0,0.8362459096289075,0.16375409037109234,0.0,0.0,0,0,0,0,valid
nalidixic_acid,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,-3.61,valid,TOX912,0,train,1,1,0,1,0,0,0,0,0,88,C12H12N2O3,232.084792244,144.13199999999998,12.095999999999997,28.014,47.997,12,12,2,3,0.6206192758322245,0.052084275250926834,0.12062573469572295,0.20667071422112568,5,1,0,0,valid
prop-2-enal,C=CC=O,0.5693792548,valid,TOX23,0,valid,0,1,0,0,0,0,0,0,0,22,C3H4O,56.026214748,36.033,4.032,0.0,15.999,3,4,0,1,0.6427119006849316,0.07191780821917808,0.0,0.2853702910958904,1,0,0,0,valid
mefenamic acid,Cc1cccc(Nc2ccccc2C(=O)O)c1C,-4.0815,valid,TOX3243,0,train,1,1,0,1,0,0,1,0,0,92,C15H15NO2,241.11027872,180.16499999999996,15.119999999999994,14.007,31.998,15,15,1,2,0.7466741265696878,0.06266318537859006,0.05805047867711053,0.13261220937461146,3,2,0,0,valid
propentofylline,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,-0.9811,valid,TOX25189,0,test,0,1,0,0,0,0,0,0,1,120,C15H22N4O3,306.169190564,180.16499999999996,22.175999999999988,56.028,47.997,15,22,4,3,0.5880711306084878,0.0723840112806251,0.18287930122794305,0.15666555688294392,7,0,0,0,valid
dithiopyr,CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,-5.4575,valid,TOX12379,0,train,0,2,0,0,0,5,0,0,0,140,C15H16F5NO2S2,401.05426185199997,180.16499999999996,16.127999999999993,14.007,31.998,15,16,1,2,0.4488169557224066,0.040177170160080884,0.03489345377184109,0.0797116251725117,5,0,1,0,valid
4-tert-butylcyclohexyl acetate,CC(=O)OC1CCC(C(C)(C)C)CC1,-3.6996406686,valid,TOX7974,0,train,0,1,1,0,0,0,0,0,0,82,C12H22O2,198.161979944,144.13199999999998,22.175999999999988,0.0,31.998,12,22,0,2,0.7268161326434904,0.11182717618226373,0.0,0.1613566911742459,2,0,0,0,valid
"4-methyl-1,1'-biphenyl",Cc1ccc(-c2ccccc2)cc1,-4.6185,valid,TOX27177,0,train,0,0,0,0,0,0,0,0,0,64,C13H12,168.093900384,156.14299999999997,12.095999999999997,0.0,0.0,13,12,0,0,0.9281022830615967,0.07189771693840308,0.0,0.0,0,0,0,0,valid
2-phenoxyethyl 2-methylpropanoate,CC(C)C(=O)OCCOc1ccccc1,-3.0263435366,valid,TOX22279,0,train,0,1,2,0,0,0,0,0,0,82,C12H16O3,208.109944372,144.13199999999998,16.127999999999993,0.0,47.997,12,16,0,3,0.6920871807430241,0.07744277503277197,0.0,0.23047004422420375,3,0,0,0,valid
codeine,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,-1.5219999999999998,valid,TOX341,0,test,0,0,2,1,0,0,0,0,0,116,C18H21NO3,299.152143532,216.19799999999995,21.16799999999999,14.007,47.997,18,21,1,3,0.7221765707986768,0.07070848782443125,0.046788255336206015,0.16032668604068537,4,1,0,5,valid
Tributyl phosphate,CCCCOP(=O)(OCCCC)OCCCC,-2.85,valid,TOX1986,0,train,0,0,0,0,0,0,0,0,0,104,C12H27O4P,266.164695974,144.13199999999998,27.215999999999983,0.0,63.996,12,27,0,4,0.5412026224288258,0.10219361815573859,0.0,0.24029919119248425,4,0,0,0,valid
fluthiamide,CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,-3.8121,valid,TOX12552,0,test,0,1,1,0,0,4,0,0,0,130,C14H13F4N3O2S,363.066460536,168.15399999999997,13.103999999999996,42.021,31.998,14,13,3,2,0.4628057775722746,0.03606579034282316,0.115653279608957,0.08806724354316665,5,0,0,0,valid
n-nitrosomorpholine,O=NN1CCOCC1,0.9351,valid,TOX1056,0,train,0,0,1,0,0,0,0,0,0,46,C4H8N2O2,116.058577496,48.044,8.064,28.014,31.998,4,8,2,2,0.4137444023424044,0.0694454013089907,0.2412504305890458,0.2755597657595591,3,0,0,0,valid
"3-(2-methoxyphenoxy)propane-1,2-diol",COc1ccccc1OCC(O)CO,-0.73,valid,TOX3114,0,train,0,0,2,2,0,0,0,0,0,78,C10H14O4,198.089208928,120.10999999999997,14.111999999999995,0.0,63.996,10,14,0,4,0.6059490056402547,0.07119434158350905,0.0,0.3228566527762363,4,2,0,1,valid
2-ethylhexanal,CCCCC(C=O)CC,-2.2628407967,valid,TOX5291,0,valid,0,1,0,0,0,0,0,0,0,54,C8H16O,128.120115132,96.08799999999998,16.127999999999993,0.0,15.999,8,16,0,1,0.7494286939905627,0.12578871426900126,0.0,0.12478259174043602,1,0,0,1,valid
3-amino-4-hydroxybenzene-1-sulfonic acid,Nc1cc(S(=O)(=O)O)ccc1O,-1.8297447369,valid,TOX4500,0,train,0,0,0,1,0,0,1,1,0,66,C6H7NO4S,189.009578704,72.06599999999999,7.056,14.007,63.996,6,7,1,4,0.38091462641126467,0.0372954458962324,0.07403590003805657,0.3382595458581758,5,3,0,0,valid
nitrobenzene,O=[N+]([O-])c1ccccc1,-1.8,valid,TOX964,0,train,0,0,0,0,0,0,0,0,0,46,C6H5NO2,123.0320284,72.06599999999999,5.04,14.007,31.998,6,5,1,2,0.5853741745254284,0.04093866510709848,0.11377537344347786,0.2599117869239955,2,0,0,0,valid
"chlorfenac; 2,3,6-trichlorophenylacetic  acid",O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,-3.08,valid,TOX20284,0,train,1,1,0,1,0,3,0,0,0,70,C8H5Cl3O2,237.93551244,96.08799999999998,5.04,0.0,31.998,8,5,0,2,0.401227634298599,0.02104515940455561,0.0,0.1336117084577322,2,1,0,0,valid
4-(propan-2-yl)benzaldehyde,CC(C)c1ccc(C=O)cc1,-2.7852565821,valid,TOX1974,0,train,0,1,0,0,0,0,0,0,0,58,C10H12O,148.088815004,120.10999999999997,12.095999999999997,0.0,15.999,10,12,0,1,0.8104314969130595,0.0816166795992038,0.0,0.10795182348773659,1,0,0,0,valid
oryzalin;  surflan,CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],-5.13,valid,TOX4238,0,train,0,0,0,0,0,0,1,1,0,128,C12H18N4O6S,346.094705296,144.13199999999998,18.14399999999999,56.028,95.994,12,18,4,6,0.41612749556104095,0.05238404573210338,0.1617599930708934,0.27714694036637644,7,1,0,0,valid
"2,6-diamino-1,4-dihydropyrimidin-4-one",Nc1cc(=O)nc(N)[nH]1,-1.378146596,valid,TOX28964,0,test,0,0,0,0,0,0,2,2,0,48,C4H6N4O,126.05416081199999,48.044,6.048,56.028,15.999,4,6,4,1,0.38094180892649,0.04795470944108342,0.44424709996114775,0.1268563816712787,4,3,0,0,valid
benzyldimethylamine,CN(C)Cc1ccccc1,-1.2279188258,valid,TOX1854,0,train,0,0,0,0,0,0,0,0,0,54,C9H13N,135.104799416,108.09899999999998,13.103999999999996,14.007,0.0,9,13,1,0,0.7994896827157754,0.09691590858664298,0.10359440869758155,0.0,1,0,0,0,valid
acenaphthylene,C1=Cc2cccc3cccc1c23,-3.9756,valid,TOX3845,0,train,0,0,0,0,0,0,0,0,0,56,C12H8,152.062600256,144.13199999999998,8.064,0.0,0.0,12,8,0,0,0.9470156902940947,0.05298430970590556,0.0,0.0,0,0,0,0,valid
dihexyl adipate,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,-5.082600348500001,valid,TOX6841,0,train,0,2,2,0,0,0,0,0,0,130,C18H34O4,314.245709568,216.19799999999995,34.271999999999984,0.0,63.996,18,34,0,4,0.6875083474843064,0.10898475510866032,0.0,0.20350689740703284,4,0,0,0,valid
difloxacin,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,-3.82,valid,TOX26599,0,train,1,1,0,1,0,2,0,0,0,150,C21H19F2N3O3,399.139447908,252.23099999999994,19.15199999999999,42.021,47.997,21,19,3,3,0.6315295307676319,0.04795228807427193,0.1052111057419059,0.12017366179515616,6,1,0,0,valid
"N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine",c1ccc2sc(SNC3CCCCC3)nc2c1,-5.9171426801,valid,TOX360,0,train,0,0,0,0,0,0,1,0,0,90,C13H16N2S2,264.075490512,156.14299999999997,16.127999999999993,28.014,0.0,13,16,2,0,0.5905135410087778,0.060994104054549775,0.10594548803225187,0.0,4,1,0,0,valid
2-tert-Butyl-4-methoxyphenol,COc1ccc(O)c(C(C)(C)C)c1,-2.9274884417,valid,TOX215,0,train,0,0,1,1,0,0,0,0,0,72,C11H16O2,180.115029752,132.12099999999998,16.127999999999993,0.0,31.998,11,16,0,2,0.7329997170549302,0.08947721737393684,0.0,0.17752306557113295,2,1,0,0,valid
methyl propionate,CCC(=O)OC,-0.1498,valid,TOX7201,0,train,0,1,1,0,0,0,0,0,0,36,C4H8O2,88.052429496,48.044,8.064,0.0,31.998,4,8,0,2,0.5452977095771003,0.09152611626903957,0.0,0.36317617415386017,2,0,0,0,valid
"benzoic acid, 2-(acetyloxy)-, 4-(acetylamino)phe",CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,-4.1949,valid,TOX2649,0,test,0,3,2,0,0,0,0,0,0,118,C17H15NO5,313.09502258,204.18699999999995,15.119999999999994,14.007,79.995,17,15,1,5,0.6517112499162167,0.048259066927537966,0.04470666338981644,0.2553230197664287,5,1,0,0,valid
hydrochlorothiazide,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,-2.63,valid,TOX713,0,train,0,0,0,0,0,1,3,1,0,94,C7H8ClN3O4S2,296.9644754159999,84.07699999999998,8.064,42.021,63.996,7,8,3,4,0.28237921711531666,0.02708357822969319,0.14113083343129185,0.2149355992543955,5,3,0,0,valid
fluphenazine,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,-4.1488,valid,TOX3068,0,train,0,0,0,1,0,3,0,0,0,162,C22H26F3N3OS,437.17486811199996,264.24199999999996,26.207999999999984,42.021,15.999,22,26,3,1,0.6039389208993188,0.059899755674455005,0.09604119479534018,0.036566551855754206,5,1,0,0,valid
2-NITRO-9H-FLUORENE,O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2,-4.72,valid,TOX971,0,test,0,0,0,0,0,0,0,0,0,78,C13H9NO2,211.063328528,156.14299999999997,9.072,14.007,31.998,13,9,1,2,0.7392434428557901,0.0429504781744153,0.06631474292207178,0.15149133604772277,2,0,0,0,valid
sec-butylacetate,CC(=O)OCC(C)C,-1.2657,valid,TOX6837,0,test,0,1,1,0,0,0,0,0,0,48,C6H12O2,116.083729624,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.6204028925619834,0.10413223140495866,0.0,0.27546487603305786,2,0,0,0,valid
"tetrachloro-1,3-dihydro-2-benzofuran-1,3-dione",O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,-4.5531196112,valid,TOX6102,0,train,0,2,1,0,0,4,0,0,0,78,C8Cl4O3,283.86015457999997,96.08799999999998,0.0,0.0,47.997,8,0,0,3,0.33609306848270526,0.0,0.0,0.16788213937187169,3,0,0,0,valid
methyl salicylate,COC(=O)c1ccccc1O,-1.3130000000000002,valid,TOX5659,0,train,0,1,1,1,0,0,0,0,0,58,C8H8O3,152.047344116,96.08799999999998,8.064,0.0,47.997,8,8,0,3,0.6315388204983273,0.05300067696797219,0.0,0.31546050253370056,3,1,0,0,valid
sulfathiozole,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,-2.4248,valid,TOX6068,0,train,0,0,0,0,0,0,2,1,0,84,C9H9N3O2S2,255.013618528,108.09899999999998,9.072,42.021,31.998,9,9,3,2,0.4233797057855899,0.0355313249048268,0.16457912299666305,0.12532311886074163,5,2,0,0,valid
nadolol,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,-1.5699,valid,TOX3342,0,train,0,0,1,3,0,0,1,0,0,124,C17H27NO4,309.194008344,204.18699999999995,27.215999999999983,14.007,63.996,17,27,1,4,0.6599322572930064,0.08796209511127769,0.045270615308041856,0.2068350322876738,5,4,0,3,valid
sulfacetamide;  n1-(acetyl)sulfanilamide,CC(=O)NS(=O)(=O)c1ccc(N)cc1,-1.41,valid,TOX6060,0,train,0,1,0,0,0,0,1,1,0,76,C8H10N2O3S,214.04121318,96.08799999999998,10.079999999999998,28.014,47.997,8,10,2,3,0.44849378751528607,0.047048719696050324,0.13075623348860654,0.2240275197669968,4,2,0,0,valid
fludrocortisone,C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,-3.4342,valid,TOX3061,0,test,0,2,0,3,0,1,0,0,2,150,C21H29FO5,380.199902248,252.23099999999994,29.23199999999998,0.0,79.995,21,29,0,5,0.6629702252034397,0.07683411485165163,0.0,0.21026084488087973,5,3,0,7,valid
fluoroacetamide,NC(=O)CF,1.1132,valid,TOX14255,0,train,0,1,0,0,0,1,0,1,0,30,C2H4FNO,77.027691968,24.022,4.032,14.007,15.999,2,4,1,1,0.31173920942666566,0.052324223312310215,0.18177217161099432,0.20762282955695713,1,1,0,0,valid
"1,1'-sulfanediyldibenzene",c1ccc(Sc2ccccc2)cc1,-4.3606078686,valid,TOX24383,0,train,0,0,0,0,0,0,0,0,0,64,C12H10S,186.05032132,144.13199999999998,10.079999999999998,0.0,0.0,12,10,0,0,0.7737426118886186,0.05411237981737071,0.0,0.0,1,0,0,0,valid
oxadiazon,CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,-5.54,valid,TOX4239,0,train,0,0,1,0,0,2,0,0,0,120,C15H18Cl2N2O3,344.06944779599996,180.16499999999996,18.14399999999999,28.014,47.997,15,18,2,3,0.5218755250183936,0.052556875785717154,0.08114684293766981,0.1390306639708481,5,0,0,0,valid
tetramethrin; phthaltrin,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,-5.26,valid,TOX12649,0,train,0,3,1,0,0,0,0,0,0,130,C19H25NO4,331.17835828,228.20899999999995,25.199999999999985,14.007,63.996,19,25,1,4,0.6885960677344208,0.07603828467285427,0.04226461323066152,0.19310103436206288,4,0,0,2,valid
n-nitrosodipropylamine,CCCN(CCC)N=O,-1.0006,valid,TOX1032,0,train,0,0,0,0,0,0,0,0,0,54,C6H14N2O,130.110613068,72.06599999999999,14.111999999999995,28.014,15.999,6,14,2,1,0.5535405673203215,0.10839458948775257,0.21517616425098507,0.12288867894094062,2,0,0,0,valid
imazamox,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,-1.84,valid,TOX14664,0,train,1,2,1,1,0,0,0,0,0,118,C15H19N3O4,305.137556088,180.16499999999996,19.15199999999999,42.021,63.996,15,19,3,4,0.5900587553302283,0.0627247538760832,0.13762306195837998,0.20959342883530818,6,2,0,1,valid
naphthalene,c1ccc2ccccc2c1,-4.3112256046,valid,TOX913,0,train,0,0,0,0,0,0,0,0,0,48,C10H8,128.062600256,120.10999999999997,8.064,0.0,0.0,10,8,0,0,0.937085524365316,0.06291447563468412,0.0,0.0,0,0,0,0,valid
chlorobenzene,Clc1ccccc1,-2.4493202347,valid,TOX298,0,train,0,0,0,0,0,1,0,0,0,36,C6H5Cl,112.00797784,72.06599999999999,5.04,0.0,0.0,6,5,0,0,0.6402508906440179,0.04477651720431064,0.0,0.0,0,0,0,0,valid
"3,4-dichlorophenol",Oc1ccc(Cl)c(Cl)c1,-1.2458,valid,TOX5005,0,train,0,0,0,1,0,2,0,0,0,48,C6H4Cl2O,161.963920108,72.06599999999999,4.032,0.0,15.999,6,4,0,1,0.4421145623086691,0.024735741059980488,0.0,0.09815156776255651,1,1,0,0,valid
tris(2-methylpropyl) phosphate,CC(C)COP(=O)(OCC(C)C)OCC(C)C,-3.0021546468,valid,TOX20698,0,test,0,0,0,0,0,0,0,0,0,104,C12H27O4P,266.164695974,144.13199999999998,27.215999999999983,0.0,63.996,12,27,0,4,0.5412026224288257,0.10219361815573857,0.0,0.2402991911924842,4,0,0,0,valid
4-nitrophenol,O=[N+]([O-])c1ccc(O)cc1,-0.94,valid,TOX1834,0,train,0,0,0,1,0,0,0,0,0,52,C6H5NO3,139.02694302,72.06599999999999,5.04,14.007,47.997,6,5,1,3,0.5180504636618503,0.03623032132844512,0.10069010135863705,0.34502911365106753,3,1,0,0,valid
4-aminobenzamide,NC(=O)c1ccc(N)cc1,-1.2255453859,valid,TOX18814,0,train,0,1,0,0,0,0,1,2,0,52,C7H8N2O,136.063662876,84.07699999999998,8.064,28.014,15.999,7,8,2,1,0.6175139915096141,0.05922705172084552,0.2057523098843956,0.11750664688514477,2,2,0,0,valid
2-phenylcinchoninic acid,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,-3.1926,valid,TOX20705,0,train,1,1,0,1,0,0,0,0,0,92,C16H11NO2,249.078978592,192.17599999999996,11.087999999999997,14.007,31.998,16,11,1,2,0.7709582820166164,0.04448206555969654,0.05619230630363182,0.12836734612005504,3,1,0,0,valid
maleic hydrazide,O=c1ccc(=O)[nH][nH]1,-1.2714,valid,TOX792,0,train,0,0,0,0,0,0,0,0,0,42,C4H4N2O2,112.027277368,48.044,4.032,28.014,31.998,4,4,2,2,0.428627506958818,0.03597173649275569,0.2499286275069588,0.2854721290414674,2,2,0,0,valid
"1,3-dimethylurea",CNC(=O)NC,0.9386362339,valid,TOX5156,0,valid,0,1,0,0,0,0,0,0,0,36,C3H8N2O,88.063662876,36.033,8.064,28.014,15.999,3,8,2,1,0.4089547156962888,0.09152196118488254,0.31794347974123255,0.1815798433775962,1,2,0,0,valid
"1,2-benzenedicarboxamide",NC(=O)c1ccccc1C(N)=O,-2.4371,valid,TOX1158,0,train,0,2,0,0,0,0,0,2,0,62,C8H8N2O2,164.058577496,96.08799999999998,8.064,28.014,31.998,8,8,2,2,0.5853171219024877,0.04912161009721987,0.17064642674398775,0.19491484125630473,2,2,0,0,valid
glutamic acid,NC(CCC(=O)O)C(=O)O,-0.9916,valid,TOX29095,0,train,2,2,0,2,0,0,1,1,0,58,C5H9NO4,147.053157768,60.05499999999999,9.072,14.007,63.996,5,9,1,4,0.4081764426017807,0.061659756677767956,0.09520152246312785,0.4349622782573235,5,3,0,1,valid
isoamyl acetate,CC(=O)OCCC(C)C,-1.8135,valid,TOX5453,0,train,0,1,1,0,0,0,0,0,0,54,C7H14O2,130.099379688,84.07699999999998,14.111999999999995,0.0,31.998,7,14,0,2,0.645817170685245,0.10839791991519888,0.0,0.24578490939955605,2,0,0,0,valid
ethylene glycol,OCCO,1.2071,valid,TOX597,0,train,0,0,0,2,0,0,0,0,0,26,C2H6O2,62.036779432,24.022,6.048,0.0,31.998,2,6,0,2,0.38702713153315715,0.09744151575691176,0.0,0.515531352709931,2,2,0,0,valid
aminoformonitrile,N#CN,1.1245149893000002,valid,TOX14490,0,train,0,0,0,0,0,0,1,1,0,16,CH2N2,42.021798063999995,12.011,2.016,28.014,0.0,1,2,2,0,0.2856972954972527,0.04795318855403059,0.6663495159487167,0.0,2,1,0,0,valid
1-chlorooctane,CCCCCCCCCl,-5.1722437893,valid,TOX1543,0,train,0,0,0,0,0,1,0,0,0,56,C8H17Cl,148.101878224,96.08799999999998,17.135999999999992,0.0,0.0,8,17,0,0,0.64628691727705,0.11525656288464248,0.0,0.0,0,0,0,0,valid
"2-methoxy-3,4-dihydro-2H-pyran",COC1CCC=CO1,-0.853333105,valid,TOX7570,0,train,0,0,2,0,0,0,0,0,0,46,C6H10O2,114.06807956,72.06599999999999,10.079999999999998,0.0,31.998,6,10,0,2,0.6313603868797308,0.08830950378469302,0.0,0.28033010933557617,2,0,0,1,valid
3-amino-4-methylbenzamide,Cc1ccc(C(N)=O)cc1N,-0.5767319197,valid,TOX24407,0,test,0,1,0,0,0,0,1,2,0,58,C8H10N2O,150.07931294,96.08799999999998,10.079999999999998,28.014,15.999,8,10,2,1,0.639814623687417,0.06711900972826121,0.18653491453645932,0.10653145204786224,2,2,0,0,valid
"2,6-dichlorobenzonitrile",N#Cc1c(Cl)cccc1Cl,-3.9803,valid,TOX12365,0,train,0,0,0,0,0,2,0,0,0,50,C7H3Cl2N,170.964254456,84.07699999999998,3.024,14.007,0.0,7,3,1,0,0.4887799830246375,0.017579964421500578,0.08142941853570058,0.0,1,0,0,0,valid
fluorescein,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,-3.8226,valid,TOX18887,0,train,0,1,2,2,0,0,0,0,0,122,C20H12O5,332.06847348400004,240.21999999999994,12.095999999999997,0.0,79.995,20,12,0,5,0.7228770639551502,0.03639963768879151,0.0,0.24072329835605802,5,2,0,0,valid
"2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde",CC1=CC(C)C(C=O)C(C)C1,-1.8440637235,valid,TOX24541,0,train,0,1,0,0,0,0,0,0,0,62,C10H16O,152.120115132,120.10999999999997,16.127999999999993,0.0,15.999,10,16,0,1,0.7889672024540683,0.10594008026957964,0.0,0.10509271727635203,1,0,0,3,valid
molinate,CCSC(=O)N1CCCCCC1,-2.2858,valid,TOX4206,0,test,0,1,0,0,0,0,0,0,0,70,C9H17NOS,187.103085164,108.09899999999998,17.135999999999992,14.007,15.999,9,17,1,1,0.5771189698251009,0.09148568133768978,0.07478057530911655,0.08541546543660712,2,0,0,0,valid
"2,6-dimethylphenol",Cc1cccc(C)c1O,-1.292396158,valid,TOX4063,0,test,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.786529913970221,0.08251000679397873,0.0,0.1309600792358002,1,1,0,0,valid
ethoxyethylacetate,CCOCCOC(C)=O,0.2716,valid,TOX1928,0,train,0,1,2,0,0,0,0,0,0,54,C6H12O3,132.078644244,72.06599999999999,12.095999999999997,0.0,47.997,6,12,0,3,0.5452977095771002,0.09152611626903955,0.0,0.36317617415386017,3,0,0,0,valid
3-hydroxybenzoic acid,O=C(O)c1cccc(O)c1,-1.24,valid,TOX1610,0,test,1,1,0,2,0,0,0,0,0,52,C7H6O3,138.031694052,84.07699999999998,6.048,0.0,47.997,7,6,0,3,0.6087154834132144,0.043787376377405485,0.0,0.34749714020938016,3,2,0,0,valid
"2-(2H-1,2,3-benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol",CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1,-8.545917916,valid,TOX7886,0,train,0,0,0,1,0,0,0,0,0,138,C22H29N3O,351.231062548,264.24199999999996,29.23199999999998,42.021,15.999,22,29,3,1,0.7517681667396879,0.08316500423904809,0.11954969359363171,0.04551713542763175,4,1,1,0,valid
2-[3-(2-hydroxyethoxy)phenoxy]ethanol,OCCOc1cccc(OCCO)c1,-1.02,valid,TOX24502,0,train,0,0,2,2,0,0,0,0,0,78,C10H14O4,198.089208928,120.10999999999997,14.111999999999995,0.0,63.996,10,14,0,4,0.6059490056402547,0.07119434158350905,0.0,0.3228566527762363,4,2,0,0,valid
epn,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,-5.0169,valid,TOX2174,0,train,0,0,0,0,0,0,0,0,0,110,C14H14NO4PS,323.038115558,168.15399999999997,14.111999999999995,14.007,63.996,14,14,1,4,0.5201014506201477,0.04364851071726823,0.04332374501252667,0.1979400575299248,5,0,0,1,valid
triamcinolone acetonide,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,-4.3158,valid,TOX1371,0,valid,0,2,2,2,0,1,0,0,2,170,C24H31FO6,434.2104669319999,288.264,31.24799999999998,0.0,95.994,24,31,0,6,0.6634323274354202,0.0719164840830003,0.0,0.2209277705153461,6,2,0,8,valid
3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one,CC/C=C\CC1=C(C)CCC1=O,-2.0452383746,valid,TOX27092,0,valid,0,1,0,0,0,0,0,0,1,66,C11H16O,164.120115132,132.12099999999998,16.127999999999993,0.0,15.999,11,16,0,1,0.8043994447420972,0.09819297647459935,0.0,0.0974075787833033,1,0,0,0,valid
"benzoic acid, 4-hydroxy-, pentyl ester",CCCCCOC(=O)c1ccc(O)cc1,-3.8135,valid,TOX27863,1,train,0,1,1,1,0,0,0,0,0,82,C12H16O3,208.109944372,144.13199999999998,16.127999999999993,0.0,47.997,12,16,0,3,0.6920871807430241,0.07744277503277197,0.0,0.23047004422420375,3,1,0,0,valid
1-chloro-4-(4-chlorobenzenesulfonyl)benzene,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,-5.5236360799,valid,TOX4986,0,train,0,0,0,0,0,2,0,0,0,88,C12H8Cl2O2S,285.96220585599997,144.13199999999998,8.064,0.0,31.998,12,8,0,2,0.5019100384097057,0.028081221031664497,0.0,0.11142645220376993,2,0,0,0,valid
hexaconazole,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,-4.2668,valid,TOX14653,0,train,0,0,0,1,0,2,0,0,0,108,C14H17Cl2N3O,313.074867524,168.15399999999997,17.135999999999992,42.021,15.999,14,17,3,1,0.5351541614685438,0.054535733380859,0.13373284619497416,0.05091720345240217,4,1,0,1,valid
Vernolate,CCCSC(=O)N(CCC)CCC,-3.3,valid,TOX4376,0,train,0,1,0,0,0,0,0,0,0,78,C10H21NOS,203.134385292,120.10999999999997,21.16799999999999,14.007,15.999,10,21,1,1,0.5906535989495995,0.10409587363720854,0.06888090051192275,0.07867677070680747,2,0,0,0,valid
nitrothal-isopropyl,CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1,-5.0389,valid,TOX17579,0,train,0,2,2,0,0,0,0,0,0,114,C14H17NO6,295.105587264,168.15399999999997,17.135999999999992,14.007,95.994,14,17,1,6,0.5694518288738905,0.0580308915612057,0.04743456454819144,0.3250827150167123,6,0,0,0,valid
haloxyfop-methyl,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,-4.6064,valid,TOX4123,0,train,0,1,3,0,0,4,0,0,0,134,C16H13ClF3NO4,375.048520236,192.17599999999996,13.103999999999996,14.007,63.996,16,13,1,4,0.5114736645995793,0.034876107843398174,0.0372794293774785,0.17032443509967263,5,0,0,1,valid
abate,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,-6.2375,valid,TOX12484,0,train,0,0,0,0,0,0,0,0,0,148,C16H20O6P2S3,465.98972461999995,192.17599999999996,20.15999999999999,0.0,95.994,16,20,0,6,0.4119713856357947,0.04321737956049465,0.0,0.2057841832108197,9,0,1,0,valid
warfarin,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,-4.78,valid,TOX3742,0,train,0,1,0,1,0,0,0,0,1,116,C19H16O4,308.10485899199995,228.20899999999995,16.127999999999993,0.0,63.996,19,16,0,4,0.7401380974465914,0.05230708357522545,0.0,0.20755481897818262,4,1,0,1,valid
1-ethenylazepan-2-one,C=CN1CCCCCC1=O,-0.4507860761,valid,TOX21423,0,train,0,1,0,0,0,0,0,0,0,56,C8H13NO,139.099714036,96.08799999999998,13.103999999999996,14.007,15.999,8,13,1,1,0.6902972743861261,0.09413928361039667,0.10062644578226698,0.11493699622121008,1,0,0,0,valid
naloxone,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,-2.9,valid,TOX3349,0,train,0,1,1,2,0,0,0,0,1,126,C19H21NO4,327.147058152,228.20899999999995,21.16799999999999,14.007,63.996,19,21,1,4,0.6970767914961203,0.06465880628016367,0.042785142647687686,0.1954792595760278,5,2,0,4,valid
"2,5,9-trimethylpyrano[5,6-f][1]benzoxol-7-one",Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,-5.28,valid,TOX3716,0,test,0,0,0,0,0,0,0,0,0,86,C14H12O3,228.078644244,168.15399999999997,12.095999999999997,0.0,47.997,14,12,0,3,0.736719431142578,0.05299522009051597,0.0,0.21028534876690608,3,0,0,0,valid
betamethasone-17-valerate,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,-4.7101,valid,TOX2673,0,train,0,3,1,2,0,1,0,0,2,188,C27H37FO6,476.25741712399997,324.2970000000001,37.29599999999999,0.0,95.994,27,37,0,6,0.6804599389405875,0.07825676427080158,0.0,0.20142052309661435,6,2,0,8,valid
3-pentenenitrile,CC=CCC#N,-0.96,valid,TOX5851,0,train,0,0,0,0,0,0,0,0,0,32,C5H7N,81.057849224,60.05499999999999,7.056,14.007,0.0,5,7,1,0,0.7403412312926846,0.0869843931063389,0.17267437560097634,0.0,1,0,0,0,valid
"o,p'-ddd",Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,-6.5052,valid,TOX372,0,train,0,0,0,0,0,4,0,0,0,94,C14H10Cl4,317.95366104,168.15399999999997,10.079999999999998,0.0,0.0,14,10,0,0,0.525405722927329,0.0314954725258244,0.0,0.0,0,0,1,1,valid
glutaric  acid;  pentanedioic  acid,O=C(O)CCCC(=O)O,1.0,valid,TOX1654,0,train,2,2,0,2,0,0,0,0,0,52,C5H8O4,132.042258736,60.05499999999999,8.064,0.0,63.996,5,8,0,4,0.4545660977178972,0.061037732278696584,0.0,0.4843961700034061,4,2,0,0,valid
heptadecanoic acid;  margaric acid,CCCCCCCCCCCCCCCCC(=O)O,-4.69,valid,TOX1596,0,train,1,1,0,1,0,0,0,0,0,114,C17H34O2,270.255880328,204.18699999999995,34.271999999999984,0.0,31.998,17,34,0,2,0.7549702910259304,0.1267188499465719,0.0,0.11831085902749795,2,1,1,0,valid
diisopropyl succinate,CC(C)OC(=O)CCC(=O)OC(C)C,-1.7293168462,valid,TOX24740,0,train,0,2,2,0,0,0,0,0,0,82,C10H18O4,202.120509056,120.10999999999997,18.14399999999999,0.0,63.996,10,18,0,4,0.5938689740420271,0.08971075401730527,0.0,0.3164202719406675,4,0,0,0,valid
octane,CCCCCCCC,-5.2382,valid,TOX6882,0,train,0,0,0,0,0,0,0,0,0,50,C8H18,114.14085057599999,96.08799999999998,18.14399999999999,0.0,0.0,8,18,0,0,0.8411653477134251,0.15883465228657462,0.0,0.0,0,0,0,0,valid
methyl  4-methoxybenzoate,COC(=O)c1ccc(OC)cc1,-2.34,valid,TOX27645,0,test,0,1,2,0,0,0,0,0,0,64,C9H10O3,166.06299418,108.09899999999998,10.079999999999998,0.0,47.997,9,10,0,3,0.6505090987868283,0.06065857885615251,0.0,0.2888323223570191,3,0,0,0,valid
"4-allyl-1,2-dimethoxybenzene",C=CCc1ccc(OC)c(OC)c1,-2.5520132395,valid,TOX5607,0,train,0,0,2,0,0,0,0,0,0,70,C11H14O2,178.099379688,132.12099999999998,14.111999999999995,0.0,31.998,11,14,0,2,0.7412907967749719,0.07917814521603984,0.0,0.1795310580089884,2,0,0,0,valid
"2-ethyl-2-{[2-ethyl-3-hydroxy-2-(hydroxymethyl)propoxy]methyl}propane-1,3-diol",CCC(CO)(CO)COCC(CC)(CO)CO,-1.076302279,valid,TOX24879,0,train,0,0,1,4,0,0,0,0,0,104,C12H26O5,250.178023932,144.13199999999998,26.207999999999984,0.0,79.995,12,26,0,5,0.5757564863083469,0.10469171310444002,0.0,0.3195518005872133,5,4,0,0,valid
"5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,-5.0104856455,valid,TOX24328,0,train,0,1,6,8,0,0,0,0,1,236,C28H34O15,610.1897703879999,336.3080000000001,34.271999999999984,0.0,239.98499999999996,28,34,0,15,0.550814409604219,0.05613161579848169,0.0,0.393053974597299,15,8,3,11,valid
3-chloro-2-methylpropene,C=C(C)CCl,-1.8108,valid,TOX279,0,train,0,0,0,0,0,1,0,0,0,30,C4H7Cl,90.023627904,48.044,7.056,0.0,0.0,4,7,0,0,0.5305622121851291,0.07792121740858944,0.0,0.0,0,0,0,0,valid
omeprazole,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1,-4.28,valid,TOX1080,0,train,0,0,2,0,0,0,0,0,0,126,C17H19N3O3S,345.11471246800005,204.18699999999995,19.15199999999999,42.021,47.997,17,19,3,3,0.5911198990226502,0.05544490249664177,0.12165049330677657,0.13895097040159338,5,1,0,1,valid
flumetralin,CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],-6.625,valid,TOX12553,0,train,0,0,0,0,0,5,0,0,0,150,C16H12ClF4N3O4,421.04524642399997,192.17599999999996,12.095999999999997,42.021,63.996,16,12,3,4,0.45568059487733953,0.02868158602341759,0.09963863477926843,0.15174493875286316,5,0,1,0,valid
mirex,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,-6.8074,valid,TOX895,0,valid,0,0,0,0,0,12,0,0,0,124,C10Cl12,539.62623216,120.10999999999997,0.0,0.0,0.0,10,0,0,0,0.22016475237651803,0.0,0.0,0.0,0,0,2,0,valid
5-vinylbicyclo[2.2.1]hept-2-ene,C=CC1CC2C=CC1C2,-3.0798864018,valid,TOX9250,0,train,0,0,0,0,0,0,0,0,0,48,C9H12,120.093900384,108.09899999999998,12.095999999999997,0.0,0.0,9,12,0,0,0.8993635342568327,0.10063646574316736,0.0,0.0,0,0,0,3,valid
1-chloronaphthalene,Clc1cccc2ccccc12,-3.9706,valid,TOX4791,0,train,0,0,0,0,0,1,0,0,0,54,C10H7Cl,162.023627904,120.10999999999997,7.056,0.0,0.0,10,7,0,0,0.7385975808484863,0.04338976380373758,0.0,0.0,0,0,0,0,valid
4-(4-hydroxybenzenesulfonyl)phenol,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,-2.3570247849,valid,TOX2409,0,train,0,0,0,2,0,0,0,0,0,88,C12H10O4S,250.0299798,144.13199999999998,10.079999999999998,0.0,63.996,12,10,0,4,0.5758945160323643,0.04027569673359304,0.0,0.25570272700029967,4,2,0,0,valid
"2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetonitrile",N#CCN(CC#N)CCN(CC#N)CC#N,-2.8204043469,valid,TOX7603,0,train,0,0,0,0,0,0,0,0,0,82,C10H12N6,216.11234438399998,120.10999999999997,12.095999999999997,84.042,0.0,10,12,6,0,0.5554271022159742,0.055935777440716206,0.3886371203433096,0.0,6,0,0,0,valid
bromodichloromethane,ClC(Cl)Br,-1.54,valid,TOX198,0,train,0,0,0,0,0,3,0,0,0,26,CHBrCl2,161.863867492,12.011,1.008,0.0,0.0,1,1,0,0,0.07331424839314162,0.006152756837922468,0.0,0.0,0,0,0,0,valid
temazepam;  3-hydroxydiazepam,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,-2.7,valid,TOX1309,0,train,0,1,0,1,0,1,0,0,0,106,C16H13ClN2O2,300.066555336,192.17599999999996,13.103999999999996,28.014,31.998,16,13,2,2,0.6389998171208163,0.0435717967048496,0.09314868077607273,0.1063957838035545,3,1,0,1,valid
2-decyloxirane,CCCCCCCCCCC1CO1,-5.923156849500001,valid,TOX5243,0,train,0,0,1,0,0,0,0,0,0,78,C12H24O,184.182715388,144.13199999999998,24.191999999999986,0.0,15.999,12,24,0,1,0.7819534187269087,0.1312478638043,0.0,0.08679871746879121,1,0,0,1,valid
2-acetamido-3-phenylpropanoic acid,CC(=O)NC(Cc1ccccc1)C(=O)O,-1.41,valid,TOX25697,0,test,1,2,0,1,0,0,0,0,0,80,C11H13NO3,207.089543276,132.12099999999998,13.103999999999996,14.007,47.997,11,13,1,3,0.6375603800626359,0.06323439286972382,0.0675918910963234,0.23161333597131678,3,2,0,1,valid
acifluorfen,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],-3.4791,valid,TOX22,0,train,1,1,1,1,0,4,0,0,0,126,C14H7ClF3NO5,360.99648466400004,168.15399999999997,7.056,14.007,79.995,14,7,1,5,0.4649517916047988,0.019510090997320678,0.03872985325956218,0.22118902059674997,5,1,0,0,valid
"9-methoxyfuro[3,2-g]chromen-7-one",COc1c2occc2cc2ccc(=O)oc12,-3.52,valid,TOX830,0,train,0,0,1,0,0,0,0,0,0,80,C12H8O4,216.042258736,144.13199999999998,8.064,0.0,63.996,12,8,0,4,0.6666851687388988,0.03730017761989344,0.0,0.2960146536412079,4,0,0,0,valid
fluazuron,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1,-7.4033,valid,TOX26556,0,test,0,2,1,0,0,7,0,0,0,172,C20H10Cl2F5N3O3,505.00193764,240.21999999999994,10.079999999999998,42.021,47.997,20,10,3,3,0.4745423872117323,0.01991252711303914,0.08301034740248193,0.0948156313337837,4,2,2,0,valid
"1,2,3-trichlorobenzene",Clc1cccc(Cl)c1Cl,-4.003482074,valid,TOX6193,0,train,0,0,0,0,0,3,0,0,0,48,C6H3Cl3,179.930033136,72.06599999999999,3.024,0.0,0.0,6,3,0,0,0.3971694525734504,0.01666583998809583,0.0,0.0,0,0,0,0,valid
"1,2,4-tris(8-methylnonyl) benzene-1,2,4-tricarboxylate",CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1,-5.7065739478,valid,TOX27180,0,valid,0,3,3,0,0,0,0,0,0,258,C39H66O6,630.485939832,468.42900000000037,66.52800000000005,0.0,95.994,39,66,0,6,0.7424173984984576,0.10544083454975114,0.0,0.1521417669517918,6,0,2,0,valid
isobutylbenzene,CC(C)Cc1ccccc1,-4.1235,valid,TOX7181,0,train,0,0,0,0,0,0,0,0,0,54,C10H14,134.109550448,120.10999999999997,14.111999999999995,0.0,0.0,10,14,0,0,0.8948607530807169,0.10513924691928296,0.0,0.0,0,0,0,0,valid
3-bromopropanol,OCCCBr,0.0093,valid,TOX4657,0,train,0,0,0,1,0,1,0,0,0,32,C3H7BrO,137.968026944,36.033,7.056,0.0,15.999,3,7,0,1,0.2592451364107287,0.05076551168412571,0.0,0.11510734430758605,1,1,0,0,valid
baclofen;  4-amino-3-(4-chlorophenyl)butanoic acid,NCC(CC(=O)O)c1ccc(Cl)cc1,-1.7,valid,TOX2641,0,train,1,1,0,1,0,1,1,1,0,76,C10H12ClNO2,213.055656304,120.10999999999997,12.095999999999997,14.007,31.998,10,12,1,2,0.5621443013329338,0.05661225101093304,0.06555620038939644,0.14975849932604465,3,2,0,1,valid
diethyl_malonate,CCOC(=O)CC(=O)OCC,-0.82,valid,TOX1863,0,train,0,2,2,0,0,0,0,0,0,64,C7H12O4,160.073558864,84.07699999999998,12.095999999999997,0.0,63.996,7,12,0,4,0.5249267960716493,0.07552023175520854,0.0,0.3995529721731422,4,0,0,0,valid
arecoline,COC(=O)C1=CCCN(C)C1,0.8091,valid,TOX2617,0,train,0,1,1,0,0,0,0,0,0,62,C8H13NO2,155.094628656,96.08799999999998,13.103999999999996,14.007,31.998,8,13,1,2,0.619135679169056,0.08443462180325648,0.09025303324162194,0.20617666578606544,3,0,0,0,valid
chlorbromuron,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,-3.9236,valid,TOX20290,0,train,0,1,0,0,0,2,0,0,0,82,C9H10BrClN2O2,291.96141733999997,108.09899999999998,10.079999999999998,28.014,31.998,9,10,2,2,0.36824982626350705,0.03433850682000899,0.09543243353727499,0.1090043195661357,2,1,0,0,valid
flufenamic  acid,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,-4.4,valid,TOX3063,0,train,1,1,0,1,0,3,1,0,0,104,C14H10F3NO2,281.06636322,168.15399999999997,10.079999999999998,14.007,31.998,14,10,1,2,0.59791702965157,0.03584216645983935,0.049805677143151775,0.1137775438870972,3,2,0,0,valid
5-nitroisophthalic acid,O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,-2.178419855,valid,TOX21540,0,train,2,2,0,2,0,0,0,0,0,78,C8H5NO6,211.01168688,96.08799999999998,5.04,14.007,95.994,8,5,1,6,0.4551151191925315,0.023871661401323362,0.06634332564451118,0.4546698937616339,6,2,0,0,valid
2-[(2-methylprop-2-enoyl)oxy]ethyl 3-oxobutanoate,C=C(C)C(=O)OCCOC(=O)CC(C)=O,-1.0636822045,valid,TOX21388,0,test,0,3,2,0,0,0,0,0,1,84,C10H14O5,214.084123548,120.10999999999997,14.111999999999995,0.0,79.995,10,14,0,5,0.5606931289300102,0.0658771245979544,0.0,0.3734297464720355,5,0,0,0,valid
triethylamine,CCN(CC)CC,-0.1376829835,valid,TOX4366,0,train,0,0,0,0,0,0,0,0,0,44,C6H15N,101.12044947999999,72.06599999999999,15.119999999999994,14.007,0.0,6,15,1,0,0.7121638848536953,0.14941744982360433,0.1384186653227002,0.0,1,0,0,0,valid
phenol,Oc1ccccc1,-0.04,valid,TOX1124,0,train,0,0,0,1,0,0,0,0,0,36,C6H6O,94.041864812,72.06599999999999,6.048,0.0,15.999,6,6,0,1,0.7657390583660069,0.0642631729941666,0.0,0.16999776863982663,1,1,0,0,valid
o-phenanthroline,c1cnc2c(c1)ccc1cccnc12,-1.826,valid,TOX24309,0,train,0,0,0,0,0,0,0,0,0,66,C12H8N2,180.068748256,144.13199999999998,8.064,28.014,0.0,12,8,2,0,0.7998002330614283,0.044747794240053276,0.1554519726985184,0.0,2,0,0,0,valid
Phenothrin,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,-5.24,valid,TOX12688,0,train,0,1,2,0,0,0,0,0,0,136,C23H26O3,350.18819469199997,276.253,26.207999999999984,0.0,47.997,23,26,0,3,0.7882627875522885,0.07478214222531653,0.0,0.13695507022239467,3,0,1,2,valid
2-[(4-amino-2-nitrophenyl)amino]ethan-1-ol,Nc1ccc(NCCO)c([N+](=O)[O-])c1,-2.1910899756,valid,TOX1236,0,train,0,0,0,1,0,0,2,1,0,76,C8H11N3O3,197.080041212,96.08799999999998,11.087999999999997,42.021,47.997,8,11,3,3,0.4872764891426715,0.05622889134557845,0.21309471890625473,0.24339990060549507,5,3,0,0,valid
methyl non-2-ynoate,CCCCCCC#CC(=O)OC,-3.6518876662,valid,TOX27639,0,valid,0,1,1,0,0,0,0,0,0,68,C10H16O2,168.115029752,120.10999999999997,16.127999999999993,0.0,31.998,10,16,0,2,0.7139375638983332,0.09586533203357185,0.0,0.19019710406809484,2,0,0,0,valid
"4-methoxyfuro[3,2-g]chromen-7-one",COc1c2ccoc2cc2oc(=O)ccc12,-3.6,valid,TOX5560,0,train,0,0,1,0,0,0,0,0,0,80,C12H8O4,216.042258736,144.13199999999998,8.064,0.0,63.996,12,8,0,4,0.6666851687388988,0.03730017761989344,0.0,0.2960146536412079,4,0,0,0,valid
"N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine",CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,-2.15,valid,TOX25347,0,test,0,0,0,0,0,0,0,0,0,116,C19H24N2S,312.16601976799996,228.20899999999995,24.191999999999986,28.014,0.0,19,24,2,0,0.7303108659058759,0.07741885932629715,0.08964996383791705,0.0,3,0,1,1,valid
novaluron,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,-6.9675,valid,TOX14773,0,train,0,2,2,0,0,9,0,0,0,174,C17H9ClF8N2O4,492.012310208,204.18699999999995,9.072,28.014,63.996,17,9,2,4,0.4144195524308613,0.018412603053342153,0.05685743628045934,0.12988678847020332,4,2,1,1,valid
"(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one",CC(C)[C@@H]1CC[C@@H](C)CC1=O,-2.4918772305,valid,TOX24384,0,test,0,1,0,0,0,0,0,0,1,64,C10H18O,154.135765196,120.10999999999997,18.14399999999999,0.0,15.999,10,18,0,1,0.7786558446189051,0.11762494084393815,0.0,0.1037192145371565,1,0,0,2,valid
"5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one",CC1=NN(c2ccccc2)C(=O)C1,-1.9250852844,valid,TOX1130,0,valid,0,1,0,0,0,0,0,0,0,66,C10H10N2O,174.07931294,120.10999999999997,10.079999999999998,28.014,15.999,10,10,2,1,0.6894829595357141,0.05786352703455165,0.16081238555019148,0.09184112787954286,2,0,0,0,valid
stearic  acid;  octadecanoic  acid,CCCCCCCCCCCCCCCCCC(=O)O,-4.98,valid,TOX1642,0,test,1,1,0,1,0,0,0,0,0,120,C18H36O2,284.271530392,216.19799999999995,36.28799999999999,0.0,31.998,18,36,0,2,0.7599654110600245,0.12755726156831315,0.0,0.11247732737166241,2,1,1,0,valid
pentoxifylline,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,-0.5579999999999999,valid,TOX3437,0,train,0,1,0,0,0,0,0,0,1,108,C13H18N4O3,278.13789043599996,156.14299999999997,18.14399999999999,56.028,47.997,13,18,4,3,0.5610358159188247,0.06519302078243118,0.2013136336198223,0.17245752967892145,7,0,0,0,valid
triethyl phosphate,CCOP(=O)(OCC)OCC,0.4385265234,valid,TOX6228,0,valid,0,0,0,0,0,0,0,0,0,68,C6H15O4P,182.07079559,72.06599999999999,15.119999999999994,0.0,63.996,6,15,0,4,0.39562792331847424,0.08300577526954915,0.0,0.35132523770833796,4,0,0,0,valid
captan,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,-4.7704,valid,TOX243,0,valid,0,2,0,0,0,3,0,0,0,88,C9H8Cl3NO2S,298.934132536,108.09899999999998,8.064,14.007,31.998,9,8,1,2,0.35961795644623645,0.026826882772111225,0.046597736481766114,0.10644923052356337,3,0,0,2,valid
2-ethylhexyl cyanoacetate,CCCCC(CC)COC(=O)CC#N,-3.2864784846,valid,TOX24378,0,train,0,1,1,0,0,0,0,0,0,80,C11H19NO2,197.141578848,132.12099999999998,19.15199999999999,14.007,31.998,11,19,1,2,0.6697198876712052,0.09708127616865538,0.07100132807510215,0.16219750808503738,3,0,0,1,valid
2-ethylhexanoic acid,CCCCC(CC)C(=O)O,-1.858,valid,TOX5293,0,valid,1,1,0,1,0,0,0,0,0,60,C8H16O2,144.115029752,96.08799999999998,16.127999999999993,0.0,31.998,8,16,0,2,0.6662876003716698,0.11183380254344234,0.0,0.22187859708488775,2,1,0,1,valid
"2-amino-3,5-dibromo-n-cyclohexyl-n-methylbenzene",CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,-1.9733,valid,TOX25886,0,train,0,0,0,0,0,2,1,1,0,100,C14H20Br2N2,373.99932284000005,168.15399999999997,20.15999999999999,28.014,0.0,14,20,2,0,0.4470563838611562,0.05359763489801555,0.07447838016036748,0.0,2,1,0,0,valid
benzo(f)quinoline,c1ccc2c(c1)ccc1ncccc12,-3.3574,valid,TOX4585,0,train,0,0,0,0,0,0,0,0,0,66,C13H9N,179.073499288,156.14299999999997,9.072,14.007,0.0,13,9,1,0,0.8712267467163629,0.05061878564015579,0.07815446764348127,0.0,1,0,0,0,valid
bis(propan-2-yl)amine,CC(C)NC(C)C,0.0362422138,valid,TOX5085,0,train,0,0,0,0,0,0,1,0,0,44,C6H15N,101.12044947999999,72.06599999999999,15.119999999999994,14.007,0.0,6,15,1,0,0.7121638848536954,0.14941744982360436,0.1384186653227002,0.0,1,1,0,0,valid
methanesulfonic acid,CS(=O)(=O)O,1.0172449791,valid,TOX6422,0,train,0,0,0,0,0,0,0,0,0,32,CH4O3S,95.988114988,12.011,4.032,0.0,47.997,1,4,0,3,0.12497528796029425,0.041953239618342054,0.0,0.49941211358173704,3,1,0,0,valid
flutolanil,CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,-4.6947,valid,TOX4109,0,test,0,1,1,0,0,3,0,0,0,122,C17H16F3NO2,323.113313412,204.18699999999995,16.127999999999993,14.007,31.998,17,16,1,2,0.6315439479886426,0.04988339508960328,0.043323209016621615,0.09896880432025834,2,1,0,0,valid
celiprolol,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,-1.9,valid,TOX26850,0,test,0,2,1,1,0,0,1,0,1,152,C20H33N3O4,379.247106536,240.21999999999994,33.26399999999998,42.021,63.996,20,33,3,4,0.6329891093831105,0.0876519429461318,0.11072698095657187,0.16863196671418512,5,3,0,1,valid
cyclohexanone,O=C1CCCCC1,-0.0573697280999999,valid,TOX359,0,train,0,1,0,0,0,0,0,0,1,40,C6H10O,98.07316494,72.06599999999999,10.079999999999998,0.0,15.999,6,10,0,1,0.7342809108971418,0.10270518110958274,0.0,0.16301390799327525,1,0,0,0,valid
oxyphenbutazone,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,-3.7329,valid,TOX25291,0,train,0,2,0,1,0,0,0,0,0,124,C19H20N2O3,324.14739249999997,228.20899999999995,20.15999999999999,28.014,47.997,19,20,2,3,0.7035236451075896,0.062149331031506216,0.08636167457919722,0.14796534928170663,3,1,0,1,valid
"1,1,3,3-tetrabutylurea",CCCCN(CCCC)C(=O)N(CCCC)CCCC,-4.8205954965,valid,TOX23902,0,train,0,1,0,0,0,0,0,0,0,120,C17H36N2O,284.282763772,204.18699999999995,36.28799999999999,28.014,15.999,17,36,2,1,0.7177350187002615,0.12755546806895193,0.09847164028008212,0.05623787295070444,1,0,0,0,valid
tolazamide,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,-3.6778,valid,TOX1358,0,train,0,1,0,0,0,0,0,0,0,116,C14H21N3O3S,311.13036253200005,168.15399999999997,21.16799999999999,42.021,47.997,14,21,3,3,0.5399814390813306,0.06797535058621028,0.13493916321726868,0.1541294832807226,4,2,0,0,valid
fenoxaprop ethyl,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,-5.6042,valid,TOX12392,0,train,0,1,3,0,0,1,0,0,0,130,C18H16ClNO5,361.071700292,216.19799999999995,16.127999999999993,14.007,79.995,18,16,1,5,0.597593571801725,0.04457945552696241,0.03871679275583846,0.2211144311061111,6,0,0,1,valid
2-(2-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}ethoxy)ethyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C,-1.9005552518,valid,TOX9607,0,train,0,2,4,0,0,0,0,0,0,114,C14H22O6,286.141638424,168.15399999999997,22.175999999999988,0.0,95.994,14,22,0,6,0.5872857322473839,0.07745072016317174,0.0,0.3352635475894441,6,0,0,0,valid
"2,2'-oxydiethanamine",NCCOCCN,0.9823282162,valid,TOX21914,0,train,0,0,1,0,0,0,2,2,0,44,C4H12N2O,104.094963004,48.044,12.095999999999997,28.014,15.999,4,12,2,1,0.4612829203191458,0.11613683715303444,0.26896968882317357,0.15361055370464605,3,2,0,0,valid
heptachlor epoxide,ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl,-6.2893,valid,TOX4126,0,train,0,0,1,0,0,7,0,0,0,100,C10H5Cl7O,385.81600854000004,120.10999999999997,5.04,0.0,15.999,10,5,0,1,0.3085122778177334,0.012945648823589848,0.0,0.04109472927155039,1,0,0,7,valid
"O2-butyl O1-(2-ethylhexyl) benzene-1,2-dicarboxylate",CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC,-7.22,valid,TOX6519,0,train,0,2,2,0,0,0,0,0,0,134,C20H30O4,334.21440944,240.21999999999994,30.23999999999998,0.0,63.996,20,30,0,4,0.7182409644317932,0.0904154806611332,0.0,0.1913435549070729,4,0,1,1,valid
"1,4-dichloro-2-butene(cis)",ClC/C=C\CCl,-2.3333,valid,TOX7310,0,train,0,0,0,0,0,2,0,0,0,36,C4H6Cl2,123.98465555199999,48.044,6.048,0.0,0.0,4,6,0,0,0.38435814973039567,0.0483847741563865,0.0,0.0,0,0,0,0,valid
caffeine,Cn1c(=O)c2c(ncn2C)n(C)c1=O,-0.91,valid,TOX232,0,train,0,0,0,0,0,0,0,0,0,74,C8H10N4O2,194.08037556,96.08799999999998,10.079999999999998,56.028,31.998,8,10,4,2,0.4948041649072576,0.05190685603056736,0.28851560810323695,0.164773370958938,6,0,0,0,valid
"3-heptanol, 4-methyl- (van8ci9ci)",CCCC(C)C(O)CC,-1.9636,valid,TOX21519,0,test,0,0,0,1,0,0,0,0,0,56,C8H18O,130.135765196,96.08799999999998,18.14399999999999,0.0,15.999,8,18,0,1,0.7378273990063811,0.13932166688422876,0.0,0.12285093410939027,1,1,0,2,valid
dichlofluanid,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,-5.4088,valid,TOX21851,0,train,0,0,0,0,0,3,0,0,0,102,C9H11Cl2FN2O2S2,331.962303172,108.09899999999998,11.087999999999997,28.014,31.998,9,11,2,2,0.32439074892643965,0.03327361607504568,0.08406629515930103,0.0960217502858326,3,0,0,0,valid
fluroxypyr-meptyl;  fluroxypyr 1-methylheptyl ester,CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,-6.43,valid,TOX14303,0,train,0,1,2,0,0,3,1,1,0,130,C15H21Cl2FN2O3,366.09132611200005,180.16499999999996,21.16799999999999,28.014,47.997,15,21,2,3,0.4905812965625407,0.057639524245196666,0.07628087831655991,0.1306937001699124,5,1,0,1,valid
2-(bis(1-methylethyl)amino)ethanol,CC(C)N(CCO)C(C)C,-1.0829,valid,TOX1822,0,train,0,0,0,1,0,0,0,0,0,62,C8H19NO,145.146664228,96.08799999999998,19.15199999999999,14.007,15.999,8,19,1,1,0.6615535023339713,0.13185905291711988,0.09643639067513048,0.1101510540737783,2,1,0,0,valid
antazoline,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,-2.6,valid,TOX27762,0,train,0,0,0,0,0,0,1,0,0,102,C17H19N3,265.157897608,204.18699999999995,19.15199999999999,42.021,0.0,17,19,3,0,0.7694716611395838,0.07217365088935782,0.15835468797105817,0.0,3,1,0,0,valid
butyl acetate,CCCCOC(C)=O,-1.2199585633,valid,TOX1982,0,valid,0,1,1,0,0,0,0,0,0,48,C6H12O2,116.083729624,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.6204028925619834,0.10413223140495867,0.0,0.2754648760330579,2,0,0,0,valid
fluometuron,CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,-3.4365,valid,TOX628,0,train,0,1,0,0,0,3,0,0,0,88,C10H11F3N2O,232.082347632,120.10999999999997,11.087999999999997,28.014,15.999,10,11,2,1,0.5172584569669042,0.04775090975646519,0.120643396998342,0.06890032514373078,1,1,0,0,valid
hexamethyleneimine;  homopiperidine;  azacycloheptane; azepane,C1CCCNCC1,-0.49,valid,TOX6879,0,train,0,0,0,0,0,0,1,0,0,42,C6H13N,99.10479941599999,72.06599999999999,13.103999999999996,14.007,0.0,6,13,1,0,0.7266402492513384,0.13212740857255206,0.1412323421761094,0.0,1,1,0,0,valid
danofloxacin,CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,-2.9,valid,TOX26432,0,train,1,1,0,1,0,1,0,0,0,136,C19H20FN3O3,357.14886972,228.20899999999995,20.15999999999999,42.021,47.997,19,20,3,3,0.6385522615666575,0.0564097541866614,0.11757908138282241,0.13430054423101134,6,1,0,2,valid
ganciclovir,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,-1.77,valid,TOX21032,0,train,0,0,1,2,0,0,1,1,0,98,C9H13N5O4,255.096753896,108.09899999999998,13.103999999999996,70.035,63.996,9,13,5,4,0.4235289969204729,0.051341122264275126,0.2743952608194833,0.2507346199957686,8,4,0,0,valid
propiconazole,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,-3.4929,valid,TOX4280,0,train,0,0,2,0,0,2,0,0,0,118,C15H17Cl2N3O2,341.069782144,180.16499999999996,17.135999999999992,42.021,31.998,15,17,3,2,0.5264503573661846,0.050072174527943485,0.12278728091962618,0.09349961721201776,5,0,0,2,valid
m-terphenyl,c1ccc(-c2cccc(-c3ccccc3)c2)cc1,-5.183,valid,TOX9117,0,train,0,0,0,0,0,0,0,0,0,86,C18H14,230.109550448,216.19799999999995,14.111999999999995,0.0,0.0,18,14,0,0,0.9387260648690893,0.061273935130910485,0.0,0.0,0,0,1,0,valid
"2,6-dimethyl naphthalene-2,6-dicarboxylate",COC(=O)c1ccc2cc(C(=O)OC)ccc2c1,-6.211736201,valid,TOX9202,0,test,0,2,2,0,0,0,0,0,0,92,C14H12O4,244.073558864,168.15399999999997,12.095999999999997,0.0,63.996,14,12,0,4,0.6884616329438352,0.049523840717964666,0.0,0.26201452633820005,4,0,0,0,valid
1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl acetate,CC(=O)OC(C)(C)C1CC=C(C)CC1,-3.931170339,valid,TOX6496,0,train,0,1,1,0,0,0,0,0,0,80,C12H20O2,196.14632988,144.13199999999998,20.15999999999999,0.0,31.998,12,20,0,2,0.734280910897142,0.10270518110958272,0.0,0.16301390799327528,2,0,0,1,valid
"1,3-xylene",Cc1cccc(C)c1,-2.8328690378,valid,TOX1446,0,test,0,0,0,0,0,0,0,0,0,42,C8H10,106.07825032,96.08799999999998,10.079999999999998,0.0,0.0,8,10,0,0,0.9050561374425438,0.0949438625574561,0.0,0.0,0,0,0,0,valid
"2-ethyl-9,10-dihydroanthracene-9,10-dione",CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,-5.9842424969,test,TOX24994,1,train,0,2,0,0,0,0,0,0,2,88,C16H12O2,236.083729624,192.17599999999996,12.095999999999997,0.0,31.998,16,12,0,2,0.8133745291403901,0.051195665975367156,0.0,0.1354298048842426,2,0,0,0,test
trimethyl phosphate,COP(=O)(OC)OC,0.5526,test,TOX1403,0,test,0,0,0,0,0,0,0,0,0,50,C3H9O4P,140.02384539800002,36.033,9.072,0.0,63.996,3,9,0,4,0.25724076387649475,0.06476530430126717,0.0,0.45686953417811893,4,0,0,0,test
2-methoxy-4-(prop-2-en-1-yl)phenol,C=CCc1ccc(O)c(OC)c1,-2.1531779235,test,TOX617,0,train,0,0,1,1,0,0,0,0,0,64,C10H12O2,164.083729624,120.10999999999997,12.095999999999997,0.0,31.998,10,12,0,2,0.73146817373511,0.07366446615185988,0.0,0.19486736011303019,2,1,0,0,test
dimethyl disulfide,CSSC,-1.4969,test,TOX5117,0,valid,0,0,0,0,0,0,0,0,0,26,C2H6S2,93.991092192,24.022,6.048,0.0,0.0,2,6,0,0,0.25499978769479,0.06420109549488344,0.0,0.0,2,0,0,0,test
2-methylpropanoic anhydride,CC(C)C(=O)OC(=O)C(C)C,0.5917902317,test,TOX6609,0,train,0,2,1,0,0,0,0,0,0,64,C8H14O3,158.094294308,96.08799999999998,14.111999999999995,0.0,47.997,8,14,0,3,0.607394577646858,0.08920523145192386,0.0,0.30340019090121817,3,0,0,0,test
indapamide;  1-(3-aminosulfonyl-4-chloro)benzoylamino-2-methylindoline,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,-3.79,test,TOX24633,0,train,0,1,0,0,0,1,1,1,0,126,C16H16ClN3O3S,365.060090052,192.17599999999996,16.127999999999993,42.021,47.997,16,16,3,3,0.525297806156756,0.04408460482940721,0.11486106023911961,0.13119598077858746,4,2,0,1,test
chlorothiazide,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,-2.92,test,TOX2800,0,valid,0,0,0,0,0,1,2,1,0,92,C7H6ClN3O4S2,294.9488253519999,84.07699999999998,6.048,42.021,63.996,7,6,3,4,0.28430421094988984,0.020451156295121543,0.1420929296754799,0.21640082643230793,5,2,0,0,test
"metharbital;  5,5-diethyl-1-methylbarbituric acid",CCC1(CC)C(=O)NC(=O)N(C)C1=O,-2.1,test,TOX3280,0,train,0,3,0,0,0,0,0,0,0,78,C9H14N2O3,198.100442308,108.09899999999998,14.111999999999995,28.014,47.997,9,14,2,3,0.5453431001604261,0.07119290492478128,0.14132639162151528,0.24213760329327727,3,1,0,0,test
azinphos ethyl,CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,-4.5171,test,TOX17498,0,train,0,0,0,0,0,0,0,0,0,114,C12H16N3O3PS2,345.03707000199995,144.13199999999998,16.127999999999993,42.021,47.997,12,16,3,3,0.4173070130231102,0.046695581175843805,0.12166387751674936,0.1389662580417272,8,0,0,0,test
"N,N-dimethylaniline",CN(C)c1ccccc1,-1.9220736974,test,TOX507,0,train,0,0,0,0,0,0,0,0,0,48,C8H11N,121.08914935199999,96.08799999999998,11.087999999999997,14.007,0.0,8,11,1,0,0.79291649818869,0.09149798239026928,0.11558551942104095,0.0,1,0,0,0,test
N-ethylethanamine,CCNCC,1.1358509819,test,TOX24320,0,valid,0,0,0,0,0,0,1,0,0,32,C4H11N,73.08914935199999,48.044,11.087999999999997,14.007,0.0,4,11,1,0,0.6568862029833604,0.1516017446232516,0.19151205239338795,0.0,1,1,0,0,test
3-methyl-5-phenylpentan-1-ol,CC(CCO)CCc1ccccc1,-2.6600258381,test,TOX24822,0,train,0,0,0,1,0,0,0,0,0,72,C12H18O,178.135765196,144.13199999999998,18.14399999999999,0.0,15.999,12,18,0,1,0.808481278923012,0.10177534707614636,0.0,0.0897433740008414,1,1,0,1,test
"1-hexanamine, n-hexyl-",CCCCCCNCCCCCC,-3.1574,test,TOX2009,0,train,0,0,0,0,0,0,1,0,0,80,C12H27N,185.21434986399998,144.13199999999998,27.215999999999983,14.007,0.0,12,27,1,0,0.7775997410374687,0.14683175528040782,0.0755685036821235,0.0,1,1,0,0,test
1H-imidazole,c1c[nH]cn1,0.9683905422,test,TOX9616,0,test,0,0,0,0,0,0,0,0,0,26,C3H4N2,68.037448128,36.033,4.032,28.014,0.0,3,4,2,0,0.5292821574935003,0.05922531177014939,0.41149253073635045,0.0,1,1,0,0,test
buturon,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,-3.8971,test,TOX21699,0,train,0,1,0,0,0,1,0,0,0,84,C12H13ClN2O,236.071640716,144.13199999999998,13.103999999999996,28.014,15.999,12,13,2,1,0.6089175418881123,0.055360748958606154,0.11835134472881512,0.06759131735262058,1,1,0,1,test
triallate,CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,-4.8818,test,TOX4344,0,valid,0,1,0,0,0,3,0,0,0,94,C10H16Cl3NOS,303.00181817199996,120.10999999999997,16.127999999999993,14.007,15.999,10,16,1,1,0.3942298224308266,0.052935963501493384,0.04597433288476055,0.05251255456723667,2,0,0,0,test
trihexyphenidyl,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,-5.2,test,TOX25802,0,test,0,0,0,1,0,0,0,0,0,122,C20H31NO,301.240564612,240.21999999999994,31.24799999999998,14.007,15.999,20,31,1,1,0.7968182994221717,0.10365072941613526,0.04646171809177572,0.05306925306991645,2,1,0,1,test
ethofumesate,CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,-3.42,test,TOX14580,0,valid,0,0,2,0,0,0,0,0,0,106,C13H18O5S,286.087494676,156.14299999999997,18.14399999999999,0.0,79.995,13,18,0,5,0.5452891401751008,0.06336323856552664,0.0,0.2793618975446046,5,0,0,1,test
Formetanate,CNC(=O)Oc1cccc(N=CN(C)C)c1,-2.34,test,TOX12405,0,train,0,1,1,0,0,0,0,0,0,86,C11H15N3O2,221.11642672,132.12099999999998,15.119999999999994,42.021,31.998,11,15,3,2,0.5971300732170297,0.06833589442285092,0.18991683991683994,0.14461719244327942,3,1,0,0,test
N-propylpropan-1-amine,CCCNCCC,-0.461082427,test,TOX5185,0,train,0,0,0,0,0,0,1,0,0,44,C6H15N,101.12044947999999,72.06599999999999,15.119999999999994,14.007,0.0,6,15,1,0,0.7121638848536953,0.14941744982360433,0.1384186653227002,0.0,1,1,0,0,test
1-({[(piperidine-1-carbothioyldisulfanyl)disulfanyl]disulfanyl}methanethioyl)piperidine,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,-7.6317322062,test,TOX535,1,train,0,0,0,0,0,0,0,0,0,126,C12H20N2S8,447.93921664000004,144.13199999999998,20.15999999999999,28.014,0.0,12,20,2,0,0.3211196813132457,0.04491558276631859,0.06241394521903024,0.0,8,0,1,0,test
Neohesperidin dihydrochalone,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O,-3.1851035311,test,TOX5706,0,train,0,1,5,9,0,0,0,0,1,238,C28H36O15,612.2054204519999,336.3080000000001,36.28799999999999,0.0,239.98499999999996,28,36,0,15,0.5490016830427322,0.059237880378268305,0.0,0.3917604365789991,15,9,3,10,test
4-nonylphenol,CCCCCCCCCc1ccc(O)cc1,-4.4980268403,test,TOX1857,0,train,0,0,0,1,0,0,0,0,0,90,C15H24O,220.182715388,180.16499999999996,24.191999999999986,0.0,15.999,15,24,0,1,0.8176087785220277,0.10978598268256813,0.0,0.0726052387954038,1,1,0,0,test
benzamide,NC(=O)c1ccccc1,-0.953,test,TOX1709,0,train,0,1,0,0,0,0,0,1,0,46,C7H7NO,121.052763844,84.07699999999998,7.056,14.007,15.999,7,7,1,1,0.6940539380381217,0.05824713758574863,0.11562750229075694,0.13207142208537306,1,1,0,0,test
"2,3-dichlorobutane",CC(Cl)C(C)Cl,-2.3541,test,TOX1565,0,train,0,0,0,0,0,2,0,0,0,38,C4H8Cl2,126.00030561599999,48.044,8.064,0.0,0.0,4,8,0,0,0.3782575149196151,0.06348906419764751,0.0,0.0,0,0,0,2,test
2-ethoxyethanol,CCOCCO,1.0452,test,TOX4087,0,train,0,0,1,1,0,0,0,0,0,38,C4H10O2,90.06807956,48.044,10.079999999999998,0.0,31.998,4,10,0,2,0.5330995761301347,0.11184838330263419,0.0,0.3550520405672311,2,1,0,0,test
"4-benzoylbenzene-1,2,3-triol",O=C(c1ccccc1)c1ccc(O)c(O)c1O,-3.3451078238,test,TOX17728,0,test,0,1,0,3,0,0,0,0,1,86,C13H10O4,230.0579088,156.14299999999997,10.079999999999998,0.0,63.996,13,10,0,4,0.6782368092989718,0.0437843965962844,0.0,0.27797879410474374,4,3,0,0,test
"2-propanol, 1-chloro-, phosphate (3:1)",CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,-2.4361,test,TOX6259,0,train,0,0,0,0,0,3,0,0,0,104,C9H18Cl3O4P,326.000828726,108.09899999999998,18.14399999999999,0.0,63.996,9,18,0,4,0.33000073266335334,0.05538934951705271,0.0,0.19536468318415495,4,0,0,3,test
nitrazepam,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,-3.8,test,TOX3372,0,train,0,1,0,0,0,0,0,0,0,104,C15H11N3O3,281.080041212,180.16499999999996,11.087999999999997,42.021,47.997,15,11,3,3,0.6405388397666307,0.0394210565611101,0.1493968450355707,0.17064325863668847,4,1,0,0,test
2-aminoanthraquinone,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,-6.1366,test,TOX68,1,train,0,2,0,0,0,0,1,1,2,82,C14H9NO2,223.063328528,168.15399999999997,9.072,14.007,31.998,14,9,1,2,0.7532735148792057,0.04063951691297355,0.06274666152998463,0.14334030667783598,3,1,0,0,test
fenazaquin,CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,-6.1439,test,TOX20476,0,train,0,0,1,0,0,0,0,0,0,118,C20H22N2O,306.17321332399996,240.21999999999994,22.175999999999988,28.014,15.999,20,22,2,1,0.7839848046238849,0.07237385324843587,0.0914268184028537,0.05221452372482532,3,0,0,0,test
"5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane",CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,-4.1708247593,test,TOX3826,0,train,0,0,0,0,0,0,0,0,0,88,C12H18N2O2,222.136827816,144.13199999999998,18.14399999999999,28.014,31.998,12,18,2,2,0.6484020729863961,0.08162383934355429,0.12602569639386743,0.14394839127618228,4,0,0,2,test
Cinnamyl anthranilate,Nc1ccccc1C(=O)OCC=Cc1ccccc1,-6.04,test,TOX330,0,test,0,1,1,0,0,0,1,1,0,96,C16H15NO2,253.11027872,192.17599999999996,15.119999999999994,14.007,31.998,16,15,1,2,0.7586863060153728,0.05969182908871261,0.05529784722523795,0.1263240176706764,3,1,0,0,test
sulfaphenazole,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,-2.3213,test,TOX24131,0,train,0,0,0,0,0,0,2,1,0,112,C15H14N4O2S,314.08374668799996,180.16499999999996,14.111999999999995,56.028,31.998,15,14,4,2,0.5730985781085979,0.04488977955911821,0.17822311289245152,0.10178452142379997,5,2,0,0,test
undec-10-enoic acid,C=CCCCCCCCCC(=O)O,-3.5528261452,test,TOX15001,0,train,1,1,0,1,0,0,0,0,0,76,C11H20O2,184.14632988,132.12099999999998,20.15999999999999,0.0,31.998,11,20,0,2,0.7169617807780593,0.10939933470444267,0.0,0.17363888451749793,2,1,0,0,test
chlorpyrifos methyl,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,-4.831,test,TOX12352,0,train,0,0,0,0,0,3,0,0,0,90,C7H7Cl3NO3PS,320.894983754,84.07699999999998,7.056,14.007,47.997,7,7,1,3,0.26067396918803104,0.021876559898554273,0.043427575750999106,0.1488108341058545,5,0,0,0,test
hexanedihydrazide,NNC(=O)CCCCC(=O)NN,-0.2324579511,test,TOX24361,0,train,0,2,0,0,0,0,2,2,0,70,C6H14N4O2,174.111675688,72.06599999999999,14.111999999999995,56.028,31.998,6,14,4,2,0.4136874009781634,0.0810084728249638,0.3216229248467314,0.1836812013501412,4,4,0,0,test
hydralazine;  1-hydrazinophthalazine,NNc1nncc2ccccc12,-2.6,test,TOX24645,0,train,0,0,0,0,0,0,2,1,0,60,C8H8N4,160.074896256,96.08799999999998,8.064,56.028,0.0,8,8,4,0,0.5998751404669747,0.05034336371581971,0.3497814958172057,0.0,4,2,0,0,test
cortisone acetate,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,-4.3037,test,TOX2858,0,train,0,4,1,1,0,0,0,0,3,158,C23H30O6,402.20423868,276.253,30.23999999999998,0.0,95.994,23,30,0,6,0.6863650254542378,0.0751328614340338,0.0,0.23850211311172767,6,1,0,6,test
diethyl sebacate,CCOC(=O)CCCCCCCCC(=O)OCC,-3.5091,test,TOX1915,0,train,0,2,2,0,0,0,0,0,0,106,C14H26O4,258.183109312,168.15399999999997,26.207999999999984,0.0,63.996,14,26,0,4,0.6508565633733039,0.10144063663598571,0.0,0.24770279999071068,4,0,0,0,test
2-phenoxyethyl prop-2-enoate,C=CC(=O)OCCOc1ccccc1,-2.5636257131,test,TOX20715,0,train,0,1,2,0,0,0,0,0,0,74,C11H12O3,192.078644244,132.12099999999998,12.095999999999997,0.0,47.997,11,12,0,3,0.6873640837816182,0.06292985942751306,0.0,0.24970605679086846,3,0,0,0,test
(3-phenoxyphenyl)methanol,OCc1cccc(Oc2ccccc2)c1,-2.8258731416,test,TOX7756,0,train,0,0,1,1,0,0,0,0,0,76,C13H12O2,200.083729624,156.14299999999997,12.095999999999997,0.0,31.998,13,12,0,2,0.7797909477269434,0.06040841602700797,0.0,0.15980063624604843,2,1,0,0,test
taurine,NCCS(=O)(=O)O,-0.1906,test,TOX1304,0,train,0,0,0,0,0,0,1,1,0,44,C2H7NO3S,125.014664084,24.022,7.056,14.007,47.997,2,7,1,3,0.19194719893886492,0.05638079409344063,0.11192258827477648,0.38351884553612103,4,2,0,0,test
chlorpheniramine,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,-2.67,test,TOX28962,0,train,0,0,0,0,0,1,0,0,0,100,C16H19ClN2,274.123676288,192.17599999999996,19.15199999999999,28.014,0.0,16,19,2,0,0.6993431467093649,0.06969559125893844,0.10194508633708764,0.0,2,0,0,1,test
triphenyl phosphate;  tpp,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,-5.66,test,TOX1952,0,train,0,0,0,0,0,0,0,0,0,116,C18H15O4P,326.07079559000005,216.19799999999995,15.119999999999994,0.0,63.996,18,15,0,4,0.6625986858235667,0.04633943019663608,0.0,0.19613347717353993,4,0,1,0,test
pefloxacin,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,-1.47,test,TOX25935,0,train,1,1,0,1,0,1,0,0,0,128,C17H20FN3O3,333.14886972,204.18699999999995,20.15999999999999,42.021,47.997,17,20,3,3,0.6125064869226636,0.060474617759019404,0.12605178139145615,0.14397818594145118,6,1,0,0,test
2-heptanol,CCCCCC(C)O,-1.5507,test,TOX27158,0,test,0,0,0,1,0,0,0,0,0,50,C7H16O,116.120115132,84.07699999999998,16.127999999999993,0.0,15.999,7,16,0,1,0.7235293105228735,0.13879040308423116,0.0,0.13768028639289528,1,1,0,1,test
"4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline",CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1,-6.5951201849,test,TOX9310,0,valid,0,0,0,0,0,0,1,0,0,160,C28H43N,393.339550376,336.3080000000001,43.34400000000001,14.007,0.0,28,43,1,0,0.8543129967814783,0.11010544659210127,0.03558155662642031,0.0,1,1,1,0,test
3-[(2-carboxyethyl)sulfanyl]propanoic acid,O=C(O)CCSCCC(=O)O,-0.7991431977,test,TOX24200,0,train,2,2,0,2,0,0,0,0,0,64,C6H10O4S,178.0299798,72.06599999999999,10.079999999999998,0.0,63.996,6,10,0,4,0.40439035065569073,0.05656279985859299,0.0,0.3591064424355672,5,2,0,0,test
4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,-4.2868907228,test,TOX865,0,train,0,0,0,0,0,2,2,2,0,88,C13H12Cl2N2,266.037753744,156.14299999999997,12.095999999999997,28.014,0.0,13,12,2,0,0.5844571959020657,0.045276408430934376,0.10485890424803207,0.0,2,2,0,0,test
2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxymethyl)oxirane,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,-4.7996200318,test,TOX4624,0,train,0,0,4,0,0,0,0,0,0,132,C21H24O4,340.16745924799994,252.23099999999994,24.191999999999986,0.0,63.996,21,24,0,4,0.7409427793395782,0.07106536356666338,0.0,0.18799185709375793,4,0,0,2,test
phenoxyacetic acid,O=C(O)COc1ccccc1,-1.1031,test,TOX5873,0,train,1,1,1,1,0,0,0,0,0,58,C8H8O3,152.04734411599998,96.08799999999998,8.064,0.0,47.997,8,8,0,3,0.6315388204983272,0.053000676967972185,0.0,0.3154605025337005,3,1,0,0,test
propan-2-yl tetradecanoate,CCCCCCCCCCCCCC(=O)OC(C)C,-6.733128222,test,TOX6838,0,train,0,1,1,0,0,0,0,0,0,114,C17H34O2,270.255880328,204.18699999999995,34.271999999999984,0.0,31.998,17,34,0,2,0.7549702910259302,0.1267188499465719,0.0,0.11831085902749794,2,0,1,0,test
"ethanol, 2- 2-(hexyloxy)ethoxy -",CCCCCCOCCOCCO,-1.0490000000000002,test,TOX6921,0,valid,0,0,2,1,0,0,0,0,0,80,C10H22O3,190.156894564,120.10999999999997,22.175999999999988,0.0,47.997,10,22,0,3,0.6312177125649691,0.11654220292932102,0.0,0.25224008450570995,3,1,0,0,test
p-methoxyphenol,COc1ccc(O)cc1,-0.4919,test,TOX828,0,test,0,0,1,1,0,0,0,0,0,48,C7H8O2,124.052429496,84.07699999999998,8.064,0.0,31.998,7,8,0,2,0.677281112301533,0.06495944062703907,0.0,0.25775944707142806,2,1,0,0,test
"5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one",COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,-7.5055419522000015,test,TOX25892,0,test,0,0,5,8,0,0,0,0,0,234,C28H32O15,608.1741203239999,336.3080000000001,32.25599999999998,0.0,239.98499999999996,28,32,0,15,0.5526391465600962,0.05300477036360255,0.0,0.394356083076301,15,8,3,10,test
iopanoic acid,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,-4.58,test,TOX3159,0,train,1,1,0,1,0,3,1,1,0,94,C11H12I3NO2,570.8002226240001,132.12099999999998,12.095999999999997,14.007,31.998,11,12,1,2,0.23141203711812566,0.0211863367744783,0.024533483730168455,0.056045006953518266,3,2,1,1,test
"oxaprozin;  4,5-diphenyl-2-oxazolepropanoic acid",O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,-2.24,test,TOX25118,0,train,1,1,0,1,0,0,0,0,0,110,C18H15NO3,293.10519334,216.19799999999995,15.119999999999994,14.007,47.997,18,15,1,3,0.7370671139566752,0.051547446151328544,0.0477529813651891,0.1636324585268067,4,1,0,0,test
2-chloro-1-methyl-4-nitrobenzene,Cc1ccc([N+](=O)[O-])cc1Cl,-3.5442781768,test,TOX6984,0,train,0,0,0,0,0,1,0,0,0,58,C7H6ClNO2,171.008706112,84.07699999999998,6.048,14.007,31.998,7,6,1,2,0.4900077513506582,0.03524824720397708,0.08163396140643303,0.1864870062885018,2,0,0,0,test
t-butyl acetate,CC(=O)OC(C)(C)C,-1.1443,test,TOX2055,0,train,0,1,1,0,0,0,0,0,0,48,C6H12O2,116.083729624,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.6204028925619834,0.10413223140495866,0.0,0.27546487603305786,2,0,0,0,test
"N,N-diethylhydroxylamine",CCN(O)CC,0.7036319098,test,TOX7543,0,train,0,0,0,0,0,0,0,0,0,38,C4H11NO,89.084063972,48.044,11.087999999999997,14.007,15.999,4,11,1,1,0.5389844959500998,0.12439139312077899,0.15713836971886289,0.17948574121025826,2,1,0,0,test
imidazolidin-2-one,O=C1NCCN1,0.8402733738,test,TOX602,0,test,0,1,0,0,0,0,0,0,0,34,C3H6N2O,86.048012812,36.033,6.048,28.014,15.999,3,6,2,1,0.4185309080772179,0.07024879782563244,0.32538852881733915,0.18583176527981043,1,2,0,0,test
"2,4-d, ethyl ester",CCOC(=O)COc1ccc(Cl)cc1Cl,-3.3503,test,TOX21346,0,train,0,1,2,0,0,2,0,0,0,82,C10H10Cl2O3,248.00069954,120.10999999999997,10.079999999999998,0.0,47.997,10,10,0,3,0.48218938308182074,0.04046681359973985,0.0,0.19268706868518987,3,0,0,0,test
tebufenpyrad,CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,-5.1086,test,TOX14223,0,train,0,1,0,0,0,1,0,0,0,124,C18H24ClN3O,333.160790068,216.19799999999995,24.191999999999986,42.021,15.999,18,24,3,1,0.6475650191845156,0.07246085969394626,0.12586300368714112,0.04792085376337,3,1,0,0,test
"1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-",CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,-3.613,test,TOX21913,0,train,0,0,2,0,0,2,0,0,0,112,C14H15Cl2N3O2,327.05413208,168.15399999999997,15.119999999999994,42.021,31.998,14,15,3,2,0.5123537853558358,0.04606961020600304,0.12803512503085016,0.09749572667802155,5,0,0,2,test
"1,2-ethanediamine, n,n'-bis(2-aminoethyl)-",NCCNCCNCCN,0.835,test,TOX3702,0,train,0,0,0,0,0,0,4,2,0,62,C6H18N4,146.15314657599998,72.06599999999999,18.14399999999999,56.028,0.0,6,18,4,0,0.4927994091822918,0.12407171870512447,0.38312887211258356,0.0,4,4,0,0,test
"2,3,4-Trichlorophenol",Oc1ccc(Cl)c(Cl)c1Cl,-2.67,test,TOX6207,0,train,0,0,0,1,0,3,0,0,0,54,C6H3Cl3O,195.924947756,72.06599999999999,3.024,0.0,15.999,6,3,0,1,0.3649872371459827,0.01531542482071229,0.0,0.08102892913577246,1,1,0,0,test
hexanoic acid,CCCCCC(=O)O,-1.0522193787,test,TOX1607,0,train,1,1,0,1,0,0,0,0,0,48,C6H12O2,116.083729624,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.6204028925619834,0.10413223140495867,0.0,0.2754648760330579,2,1,0,0,test
"3,5-dimethylphenol",Cc1cc(C)cc(O)c1,-1.3879839049,test,TOX5148,0,test,0,0,0,1,0,0,0,0,0,48,C8H10O,122.07316494,96.08799999999998,10.079999999999998,0.0,15.999,8,10,0,1,0.7865299139702211,0.08251000679397874,0.0,0.13096007923580022,1,1,0,0,test
triethylene glycol butyl ether,CCCCOCCOCCOCCO,0.6855,test,TOX1520,0,test,0,0,3,1,0,0,0,0,0,86,C10H22O4,206.151809184,120.10999999999997,22.175999999999988,0.0,63.996,10,22,0,4,0.5822611764477754,0.10750332069691002,0.0,0.31023550285531465,4,1,0,0,test
4-methylpyridine,Cc1ccncc1,1.0309,test,TOX1892,0,train,0,0,0,0,0,0,0,0,0,36,C6H7N,93.057849224,72.06599999999999,7.056,14.007,0.0,6,7,1,0,0.773829848919241,0.07576587314370391,0.15040427793705508,0.0,1,0,0,0,test
3-nitrophenol,O=[N+]([O-])c1cccc(O)c1,-1.07,test,TOX5765,0,train,0,0,0,1,0,0,0,0,0,52,C6H5NO3,139.02694302,72.06599999999999,5.04,14.007,47.997,6,5,1,3,0.5180504636618503,0.03623032132844512,0.10069010135863705,0.34502911365106753,3,1,0,0,test
"3-[(2E)-dodec-2-en-1-yl]oxolane-2,5-dione; 3-[(2Z)-dodec-2-en-1-yl]oxolane-2,5-dione",CCCCCCCCC/C=C/CC1CC(=O)OC1=O,-4.4255032449,test,TOX5217,0,train,0,2,1,0,0,0,0,0,0,108,C16H26O3,266.188194692,192.17599999999996,26.207999999999984,0.0,47.997,16,26,0,3,0.7214328349244127,0.09838539535477375,0.0,0.18018176972081343,3,0,0,1,test
"3,5,5-trimethylhexan-1-ol",CC(CCO)CC(C)(C)C,-2.5570799155,test,TOX9661,0,train,0,0,0,1,0,0,0,0,0,62,C9H20O,144.15141526,108.09899999999998,20.15999999999999,0.0,15.999,9,20,0,1,0.7493449236784094,0.13974961527263646,0.0,0.11090546104895398,1,1,0,1,test
piperonal,O=Cc1ccc2c(c1)OCO2,-1.6324,test,TOX5924,0,train,0,1,2,0,0,0,0,0,0,56,C8H6O3,150.031694052,96.08799999999998,6.048,0.0,47.997,8,6,0,3,0.6400191829910813,0.040284281270606744,0.0,0.31969653573831214,3,0,0,0,test
glyburide,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,-5.0917,test,TOX17237,0,valid,0,2,1,0,0,1,0,0,0,178,C23H28ClN3O5S,493.14381967599996,276.253,28.223999999999982,42.021,79.995,23,28,3,5,0.5592018833512474,0.05713209976255678,0.08506051460184241,0.16192893709274847,5,3,0,0,test
myclobutanil,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,-3.31,test,TOX4315,0,test,0,0,0,0,0,1,0,0,0,104,C15H17ClN4,288.114174224,180.16499999999996,17.135999999999992,56.028,0.0,15,17,4,0,0.6238789121205613,0.059338878461953966,0.19401486242217308,0.0,4,0,0,1,test
anthracene-9-carboxylic acid,O=C(O)c1c2ccccc2cc2ccccc12,-3.4174,test,TOX29387,0,train,1,1,0,1,0,0,0,0,0,82,C15H10O2,222.06807956,180.16499999999996,10.079999999999998,0.0,31.998,15,10,0,2,0.8106667026633009,0.04535575923651138,0.0,0.14397753810018765,2,1,0,0,test
phenylbutazone,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,-3.8124,test,TOX1136,0,train,0,2,0,0,0,0,0,0,0,118,C19H20N2O2,308.15247787999994,228.20899999999995,20.15999999999999,28.014,31.998,19,20,2,2,0.7400228937580456,0.06537367736663408,0.09084217250738531,0.10376125636793444,2,0,0,0,test
(3-aminopropyl)dimethylamine,CN(C)CCCN,0.9906298514,test,TOX5102,0,train,0,0,0,0,0,0,1,1,0,44,C5H14N2,102.11569844799999,60.05499999999999,14.111999999999995,28.014,0.0,5,14,2,0,0.5877315743631398,0.13810786741174969,0.2741605582251103,0.0,2,1,0,0,test
abietic acid,CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1,-3.7959,test,TOX2047,0,test,1,1,0,1,0,0,0,0,0,122,C20H30O2,302.2245802,240.21999999999994,30.23999999999998,0.0,31.998,20,30,0,2,0.7942259751767187,0.09998082378379802,0.0,0.10579320103948318,2,1,1,4,test
"N,N-dimethyldodecan-1-amine",CCCCCCCCCCCCN(C)C,-4.4261227438,test,TOX6906,0,train,0,0,0,0,0,0,0,0,0,92,C14H31N,213.24564999199998,168.15399999999997,31.24799999999998,14.007,0.0,14,31,1,0,0.7879424016794043,0.14642306556893095,0.06563453275166466,0.0,1,0,0,0,test
tolcyclamide,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,-4.207,test,TOX26273,0,train,0,1,0,0,0,0,0,0,0,110,C14H20N2O3S,296.1194635,168.15399999999997,20.15999999999999,28.014,47.997,14,20,2,3,0.5673365003103995,0.06801803017625302,0.09451672109908497,0.1619375691651596,3,2,0,0,test
(4-aminophenyl)sulfonylthiourea,NC(=S)NS(=O)(=O)c1ccc(N)cc1,-2.24,test,TOX26868,0,valid,0,0,0,0,0,0,3,2,0,76,C7H9N3O2S2,231.013618528,84.07699999999998,9.072,42.021,31.998,7,9,3,2,0.3634944790792989,0.039221450744048904,0.18167158087694876,0.13833862223413546,4,3,0,0,test
pentachloronitrobenzene,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-5.8269,test,TOX1105,0,train,0,0,0,0,0,5,0,0,0,76,C6Cl5NO2,292.83716664,72.06599999999999,0.0,14.007,31.998,6,0,1,2,0.2440135980713492,0.0,0.04742733699921445,0.10834439418154237,2,0,0,0,test
3-[(2-ethylhexyl)oxy]propan-1-amine,CCCCC(CC)COCCCN,-1.096509119,test,TOX5304,0,train,0,0,1,0,0,0,1,1,0,80,C11H25NO,187.19361442,132.12099999999998,25.199999999999985,14.007,15.999,11,25,1,1,0.7052960865224982,0.13452412092223753,0.07477299054594375,0.08540680200932063,2,1,0,1,test
"3,7-dimethyloct-6-en-1-yl butyrate",CCCC(=O)OCCC(C)CCC=C(C)C,-5.142612080899999,test,TOX27405,0,test,0,1,1,0,0,0,0,0,0,94,C14H26O2,226.193280072,168.15399999999997,26.207999999999984,0.0,31.998,14,26,0,2,0.7428609294928432,0.11578017317547265,0.0,0.14135889733168408,2,0,0,1,test
diphenyl phthalate,O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1,-6.5891,test,TOX1778,0,train,0,2,2,0,0,0,0,0,0,118,C20H14O4,318.089208928,240.21999999999994,14.111999999999995,0.0,63.996,20,14,0,4,0.754630444070267,0.04433163278128219,0.0,0.20103792314845068,4,0,0,0,test
fenarimol,OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,-4.374,test,TOX12390,0,train,0,0,0,1,0,2,0,0,0,110,C17H12Cl2N2O,330.032668364,204.18699999999995,12.095999999999997,28.014,15.999,17,12,2,1,0.6165029196683594,0.03652151858986358,0.08458282256749657,0.04830586771819011,3,1,0,1,test
3-methyl-4-chlorophenol,Cc1cc(O)ccc1Cl,-1.5704,test,TOX1717,0,train,0,0,0,1,0,1,0,0,0,48,C7H7ClO,142.018542524,84.07699999999998,7.056,0.0,15.999,7,7,0,1,0.5896623066942526,0.04948627134691588,0.0,0.11220675386611496,1,1,0,0,test
n-hexyl nicotinoate,CCCCCCOC(=O)c1cccnc1,-2.6538,test,TOX26245,0,valid,0,1,1,0,0,0,0,0,0,82,C12H17NO2,207.125928784,144.13199999999998,17.135999999999992,14.007,31.998,12,17,1,2,0.695372769246356,0.08267357542950597,0.06757754266112807,0.15437611266300963,3,0,0,0,test
"thiourea, 2-propenyl-",C=CCNC(N)=S,-0.294,test,TOX4449,0,train,0,0,0,0,0,0,2,1,0,40,C4H8N2S,116.04081925599999,48.044,8.064,28.014,0.0,4,8,2,0,0.4134986960899913,0.0694041604626944,0.24110716160738108,0.0,1,2,0,0,test
fenoxycarb,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,-4.7009,test,TOX12393,0,train,0,1,3,0,0,0,0,0,0,116,C17H19NO4,301.131408088,204.18699999999995,19.15199999999999,14.007,63.996,17,19,1,4,0.6775922373914022,0.06355569419463596,0.0464820702059454,0.2123699982080161,4,1,0,0,test
phosalone,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,-5.0813,test,TOX4259,0,train,0,0,0,0,0,1,0,0,0,116,C12H15ClNO4PS2,366.98686427,144.13199999999998,15.119999999999994,14.007,63.996,12,15,1,4,0.3918589729647431,0.04110751027687754,0.03808154077038518,0.1739891684972921,7,0,0,0,test
oxyfluorfen,CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],-6.4939,test,TOX4241,0,valid,0,0,2,0,0,4,0,0,0,128,C15H11ClF3NO4,361.032870172,180.16499999999996,11.087999999999997,14.007,63.996,15,11,1,4,0.498102033989212,0.030654984890918783,0.03872514189818718,0.1769296909342748,4,0,1,0,test
dexamethasone acetate,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,-4.9,test,TOX2901,0,train,0,3,1,2,0,1,0,0,2,170,C24H31FO6,434.210466932,288.264,31.24799999999998,0.0,95.994,24,31,0,6,0.6634323274354204,0.0719164840830003,0.0,0.22092777051534615,6,2,0,8,test
hexachloroethane,ClC(Cl)(Cl)C(Cl)(Cl)Cl,-3.94,test,TOX689,0,test,0,0,0,0,0,6,0,0,0,50,C2Cl6,233.81311608,24.022,0.0,0.0,0.0,2,0,0,0,0.10146996705246261,0.0,0.0,0.0,0,0,0,0,test
enalapril,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,-1.3609,test,TOX2982,0,valid,1,3,1,1,0,0,1,0,0,148,C20H28N2O5,376.19982199599997,240.21999999999994,28.223999999999982,28.014,79.995,20,28,2,5,0.6381141868971685,0.07497350266832768,0.07441566410680743,0.2124966463276955,6,2,0,3,test
4-hydroxy-3-methoxybenzaldehyde,COc1cc(C=O)ccc1O,-1.2280265929,test,TOX1969,0,train,0,1,1,1,0,0,0,0,0,58,C8H8O3,152.047344116,96.08799999999998,8.064,0.0,47.997,8,8,0,3,0.6315388204983273,0.05300067696797219,0.0,0.31546050253370056,3,1,0,0,test
aldicarb sulfone,CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O,-1.3469,test,TOX3862,0,train,0,1,0,0,0,0,0,0,0,82,C7H14N2O4S,222.067427928,84.07699999999998,14.111999999999995,28.014,63.996,7,14,2,4,0.37827198041985727,0.0634914921760413,0.12603817048041538,0.2879252787200922,5,1,0,0,test
3-chloroaniline,Nc1cccc(Cl)c1,-1.3733684129,test,TOX4761,0,train,0,0,0,0,0,1,1,1,0,42,C6H6ClN,127.01887687199999,72.06599999999999,6.048,14.007,0.0,6,6,1,0,0.5648956683963816,0.04740777901453274,0.10979509931490743,0.0,1,1,0,0,test
Dapsone,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,-3.094,test,TOX371,0,train,0,0,0,0,0,0,2,2,0,88,C12H12N2O2S,248.061948624,144.13199999999998,12.095999999999997,28.014,31.998,12,12,2,2,0.5804588674503738,0.04871389046623734,0.11282001715618165,0.12886467155577572,4,2,0,0,test
2-butoxyethanol acetate,CCCCOCCOC(C)=O,-1.2504,test,TOX6904,0,train,0,1,2,0,0,0,0,0,0,66,C8H16O3,160.109944372,96.08799999999998,16.127999999999993,0.0,47.997,8,16,0,3,0.5997515807081821,0.10066598840293854,0.0,0.2995824308888792,3,0,0,0,test
trimethoprim,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,-2.8608,test,TOX3712,0,valid,0,0,3,0,0,0,2,2,0,112,C14H18N4O3,290.13789043599996,168.15399999999997,18.14399999999999,56.028,47.997,14,18,4,3,0.57919627449427,0.06249590972813036,0.19298505457714335,0.16532276120045603,7,2,0,0,test
thiacetazone,CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,-3.429,test,TOX2593,0,train,0,1,0,0,0,0,2,1,0,84,C10H12N4OS,236.073182004,120.10999999999997,12.095999999999997,56.028,15.999,10,12,4,1,0.5082945408379178,0.051189166314007606,0.23710537452391028,0.06770630554380026,3,3,0,0,test
"1,10-bis(2-ethylhexyl) decanedioate",CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,-3.3290743264,test,TOX5055,0,train,0,2,2,0,0,0,0,0,0,178,C26H50O4,426.37091007999993,312.28600000000006,50.40000000000003,0.0,63.996,26,50,0,4,0.7318940100590132,0.11812075503536591,0.0,0.1499852349056205,4,0,1,2,test
2-(2-{2-[(2-ethylhexanoyl)oxy]ethoxy}ethoxy)ethyl 2-ethylhexanoate,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,-5.4201521344,test,TOX6564,0,train,0,2,4,0,0,0,0,0,0,166,C22H42O6,402.298139064,264.24199999999996,42.336000000000006,0.0,95.994,22,42,0,6,0.6563844479993636,0.10516379678666171,0.0,0.23845175521397402,6,0,0,2,test
3-cyanopyridine,N#Cc1cccnc1,0.1128,test,TOX6665,0,train,0,0,0,0,0,0,0,0,0,38,C6H4N2,104.037448128,72.06599999999999,4.032,28.014,0.0,6,4,2,0,0.6921968649147072,0.038727524204702636,0.2690756108805902,0.0,2,0,0,0,test
"1,4-dimethyl cyclohexane-1,4-dicarboxylate",COC(=O)C1CCC(C(=O)OC)CC1,-1.3871946661,test,TOX6566,0,valid,0,2,2,0,0,0,0,0,0,80,C10H16O4,200.104858992,120.10999999999997,16.127999999999993,0.0,63.996,10,16,0,4,0.5998481776321704,0.08054576145909284,0.0,0.3196060609087369,4,0,0,0,test
"1,2-bis(2-chloroethoxy)ethane",ClCCOCCOCCCl,-0.9955,test,TOX27000,0,train,0,0,2,0,0,2,0,0,0,62,C6H12Cl2O2,186.021434984,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.3852437107758759,0.0646616702126522,0.0,0.17105192819646545,2,0,0,0,test
"3,7-dimethyloctanal",CC(C)CCCC(C)CC=O,-3.8064830067,test,TOX24826,0,train,0,1,0,0,0,0,0,0,0,66,C10H20O,156.15141526,120.10999999999997,20.15999999999999,0.0,15.999,10,20,0,1,0.7686105369587056,0.12900831258918907,0.0,0.10238115045210502,1,0,0,1,test
2-[2-(benzoyloxy)ethoxy]ethyl benzoate,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,-3.937488879,test,TOX6967,0,valid,0,2,3,0,0,0,0,0,0,120,C18H18O5,314.11542367600003,216.19799999999995,18.14399999999999,0.0,79.995,18,18,0,5,0.687790492369654,0.057721489993223796,0.0,0.2544880176371219,5,0,0,0,test
"2,4,6-trichloronitrobenzene",O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl,-4.5591,test,TOX6204,0,train,0,0,0,0,0,3,0,0,0,64,C6H2Cl3NO2,224.915111344,72.06599999999999,2.016,14.007,31.998,6,2,1,2,0.3182480591399274,0.008902784769878911,0.061855806682387854,0.14130521183858405,2,0,0,0,test
alclofenac,C=CCOc1ccc(CC(=O)O)cc1Cl,-3.13,test,TOX38,0,train,1,1,1,1,0,1,0,0,0,80,C11H11ClO3,226.039671892,132.12099999999998,11.087999999999997,0.0,47.997,11,11,0,3,0.5829064806603752,0.04891930168226277,0.0,0.2117586330125872,3,1,0,0,test
chloridazon,Nc1cnn(-c2ccccc2)c(=O)c1Cl,-2.7436,test,TOX14872,0,test,0,0,0,0,0,1,1,1,0,76,C10H8ClN3O,221.035589556,120.10999999999997,8.064,42.021,15.999,10,8,3,1,0.5418977022021502,0.036382175260662224,0.18958524139735708,0.07218234399743738,4,1,0,0,test
2-aminobenzenesulfonic acid,Nc1ccccc1S(=O)(=O)O,-1.7471686412,test,TOX4463,0,test,0,0,0,0,0,0,1,1,0,60,C6H7NO3S,173.014664084,72.06599999999999,7.056,14.007,47.997,6,7,1,3,0.4161022674126552,0.04074067658623617,0.08087509310422478,0.27713013805407843,4,2,0,0,test
4-isopropylbenzonitrile,CC(C)c1ccc(C#N)cc1,-2.9887953027,test,TOX27440,0,train,0,0,0,0,0,0,0,0,0,56,C10H11N,145.089149352,120.10999999999997,11.087999999999997,14.007,0.0,10,11,1,0,0.8271753727488722,0.0763610068523811,0.0964636203987466,0.0,1,0,0,0,test
"1,2-benzisothiazol-3(2H)-one 1,1-dioxide",O=C1NS(=O)(=O)c2ccccc21,-1.6718324141,test,TOX1251,0,train,0,1,0,0,0,0,0,0,0,62,C7H5NO3S,182.99901402,84.07699999999998,5.04,14.007,47.997,7,5,1,3,0.4589656527720155,0.027512719173745002,0.07646243203703298,0.2620095202742537,3,1,0,0,test
edifenphos,CCOP(=O)(Sc1ccccc1)Sc1ccccc1,-3.3305,test,TOX21910,0,test,0,0,0,0,0,0,0,0,0,100,C14H15O2PS2,310.02510835000004,168.15399999999997,15.119999999999994,0.0,31.998,14,15,0,2,0.5417681551646367,0.04871447902571039,0.0,0.10309298279528319,4,0,1,0,test
indole,c1ccc2[nH]ccc2c1,-1.21,test,TOX737,0,train,0,0,0,0,0,0,0,0,0,44,C8H7N,117.057849224,96.08799999999998,7.056,14.007,0.0,8,7,1,0,0.8202064002868094,0.06022995962475781,0.11956364008843291,0.0,0,1,0,0,test
Permethrin,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,-6.29,test,TOX2292,0,train,0,1,2,0,0,2,0,0,0,136,C21H20Cl2O3,390.07894985999997,252.23099999999994,20.15999999999999,0.0,47.997,21,20,0,3,0.6446073796173718,0.05152136245380707,0.0,0.12266224373488985,3,0,1,2,test
"1,1,2-trichloroethane",ClCC(Cl)Cl,-1.5811040628,test,TOX1380,0,train,0,0,0,0,0,3,0,0,0,32,C2H3Cl3,131.930033136,24.022,3.024,0.0,0.0,2,3,0,0,0.18006821333533224,0.022667816048873732,0.0,0.0,0,0,0,0,test
pentan-1-ol,CCCCCO,-0.6027996358,test,TOX1741,0,test,0,0,0,1,0,0,0,0,0,38,C5H12O,88.088815004,60.05499999999999,12.095999999999997,0.0,15.999,5,12,0,1,0.6812819058423142,0.13722064662507089,0.0,0.18149744753261488,1,1,0,0,test
norflurazon,CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,-3.9548,test,TOX4234,1,valid,0,0,0,0,0,4,1,0,0,106,C12H9ClF3N3O,303.038624248,144.13199999999998,9.072,42.021,15.999,12,9,3,1,0.47463208538187696,0.02987443647895254,0.1383767300795927,0.05268530745444905,4,1,0,0,test
phenyl 2-hydroxybenzoate,O=C(Oc1ccccc1)c1ccccc1O,-3.1547687559,test,TOX1957,0,valid,0,1,1,1,0,0,0,0,0,80,C13H10O3,214.06299418,156.14299999999997,10.079999999999998,0.0,47.997,13,10,0,3,0.7288908598636915,0.047054430025207726,0.0,0.22405471011110076,3,1,0,0,test
N-phenylnaphthalen-1-amine,c1ccc(Nc2cccc3ccccc23)cc1,-4.8638916314,test,TOX5892,0,train,0,0,0,0,0,0,1,0,0,82,C16H13N,219.104799416,192.17599999999996,13.103999999999996,14.007,0.0,16,13,1,0,0.8763675001254062,0.05975730435456728,0.06387519552002627,0.0,1,1,0,0,test
Methyl acetate,COC(C)=O,0.46,test,TOX1767,0,train,0,1,1,0,0,0,0,0,0,30,C3H6O2,74.036779432,36.033,6.048,0.0,31.998,3,6,0,2,0.48641315352529063,0.08164257076904387,0.0,0.4319442757056656,2,0,0,0,test
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,-3.83,test,TOX648,0,train,1,1,0,1,0,1,2,1,0,112,C12H11ClN2O5S,330.00772013200003,144.13199999999998,11.087999999999997,28.014,79.995,12,11,2,5,0.4357745601649588,0.03352391088106085,0.08469866877904392,0.2418601416784329,6,3,0,0,test
"7-hydroxy-3,7-dimethyloctanal",CC(CC=O)CCCC(C)(C)O,-0.6921365673000001,test,TOX22232,0,train,0,1,0,1,0,0,0,0,0,72,C10H20O2,172.14632988,120.10999999999997,20.15999999999999,0.0,31.998,10,20,0,2,0.6972275756379593,0.11702695799568108,0.0,0.1857454663663594,2,1,0,1,test
2-ethoxyethyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCOCC,-0.9674738601,test,TOX2186,0,train,0,1,2,0,0,0,0,0,0,64,C8H14O3,158.094294308,96.08799999999998,14.111999999999995,0.0,47.997,8,14,0,3,0.607394577646858,0.08920523145192386,0.0,0.30340019090121817,3,0,0,0,test
"benzoic acid, 4-hydroxy, octyl ester",CCCCCCCCOC(=O)c1ccc(O)cc1,-4.2224,test,TOX27933,0,test,0,1,1,1,0,0,0,0,0,100,C15H22O3,250.156894564,180.16499999999996,22.175999999999988,0.0,47.997,15,22,0,3,0.7196869831987152,0.08858423411547582,0.0,0.19172878268580876,3,1,0,0,test
2-amino-1-naphthalenesulfonic acid; tobias acid,Nc1ccc2ccccc2c1S(=O)(=O)O,-1.7,test,TOX922,0,train,0,0,0,0,0,0,1,1,0,78,C10H9NO3S,223.030314148,120.10999999999997,9.072,14.007,47.997,10,9,1,3,0.5379994893685638,0.04063551217676806,0.06274047829144513,0.21498927226061912,4,2,0,0,test
"acetamide, 2,2-dichloro-",NC(=O)C(Cl)Cl,-0.2558,test,TOX1561,0,train,0,1,0,0,0,2,0,1,0,36,C2H3Cl2NO,126.959169076,24.022,3.024,14.007,15.999,2,3,1,1,0.18773347504649962,0.023632754497569516,0.10946560590193657,0.1250332140233514,1,1,0,0,test
prednisolone acetate,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,-4.3692,test,TOX3502,0,train,0,3,1,2,0,0,0,0,2,158,C23H30O6,402.20423868,276.253,30.23999999999998,0.0,95.994,23,30,0,6,0.686365025454238,0.07513286143403382,0.0,0.23850211311172775,6,2,0,7,test
bis(2-ethylhexyl)amine,CCCCC(CC)CNCC(CC)CCCC,-4.2367225564,test,TOX5053,0,valid,0,0,0,0,0,0,1,0,0,104,C16H35N,241.27695011999998,192.17599999999996,35.27999999999999,14.007,0.0,16,35,1,0,0.7958817707060709,0.14610934180392024,0.058008887490008834,0.0,1,1,1,2,test
phenanthrene,c1ccc2c(c1)ccc1ccccc12,-5.1903,test,TOX4254,0,train,0,0,0,0,0,0,0,0,0,66,C14H10,178.07825032,168.15399999999997,10.079999999999998,0.0,0.0,14,10,0,0,0.9434451339250647,0.05655486607493519,0.0,0.0,0,0,0,0,test
4-amino-3-methylphenol,Cc1cc(O)ccc1N,-1.7894220529,test,TOX29118,0,test,0,0,0,1,0,0,1,1,0,48,C7H9NO,123.068413908,84.07699999999998,9.072,14.007,15.999,7,9,1,1,0.6826925419187203,0.07366326986318054,0.11373472453412367,0.1299094636839755,2,2,0,0,test
"n,n-dimethylthiourea",CNC(=S)NC,0.9823,test,TOX22191,0,train,0,0,0,0,0,0,2,0,0,36,C3H8N2S,104.04081925599999,36.033,8.064,28.014,0.0,3,8,2,0,0.3458791683464839,0.07740597822956863,0.2689051431204285,0.0,1,2,0,0,test
propyl gallate,CCCOC(=O)c1cc(O)c(O)c(O)c1,-1.7827,test,TOX1201,0,train,0,1,1,3,0,0,0,0,0,82,C10H12O5,212.068473484,120.10999999999997,12.095999999999997,0.0,79.995,10,12,0,5,0.5660199527806182,0.057002558894632904,0.0,0.37697748832474876,5,3,0,0,test
2-tert-butyl-5-methylphenol,Cc1ccc(C(C)(C)C)c(O)c1,-2.672674663,test,TOX6529,0,train,0,0,0,1,0,0,0,0,0,66,C11H16O,164.120115132,132.12099999999998,16.127999999999993,0.0,15.999,11,16,0,1,0.8043994447420971,0.09819297647459933,0.0,0.09740757878330329,1,1,0,0,test
toluene,Cc1ccccc1,-2.2062982993,test,TOX1360,0,train,0,0,0,0,0,0,0,0,0,36,C7H8,92.062600256,84.07699999999998,8.064,0.0,0.0,7,8,0,0,0.9124819570006837,0.08751804299931627,0.0,0.0,0,0,0,0,test
tetraethyl silicate,CCO[Si](OCC)(OCC)OCC,-2.1455655454,test,TOX6450,0,test,0,0,0,0,0,0,0,0,0,80,C8H20O4Si,208.11308565,96.08799999999998,20.15999999999999,0.0,63.996,8,20,0,4,0.4612297796764748,0.09676954831277297,0.0,0.3071857149714396,4,0,0,0,test
"benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate hydrate",CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.O=C([O-])c1ccccc1,-1.020958606,test,TOX14376,0,test,0,2,0,0,0,0,0,0,0,174,C28H34N2O3,446.25694294799996,336.3080000000001,34.271999999999984,28.014,47.997,28,34,2,3,0.7530559281311088,0.0767413584241509,0.06272853684915279,0.10747417659558743,3,1,0,0,test
nonanedioic acid,O=C(O)CCCCCCCC(=O)O,-1.8944614494,test,TOX1640,0,test,2,2,0,2,0,0,0,0,0,76,C9H16O4,188.104858992,108.09899999999998,16.127999999999993,0.0,63.996,9,16,0,4,0.5743134473470297,0.08568559634051096,0.0,0.3400009563124592,4,2,0,0,test
"isopropyl-4,4'-dichlorobenzilate",CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,-5.3544,test,TOX21778,0,train,0,1,1,1,0,2,0,0,0,116,C17H16Cl2O3,338.047649732,204.18699999999995,16.127999999999993,0.0,47.997,17,16,0,3,0.6019344492332361,0.04754464680529922,0.0,0.14149308114545806,3,1,0,0,test
"butanoic acid, pentyl ester",CCCCCOC(=O)CCC,-2.467,test,TOX21604,0,valid,0,1,1,0,0,0,0,0,0,66,C9H18O2,158.130679816,108.09899999999998,18.14399999999999,0.0,31.998,9,18,0,2,0.6831288983259711,0.1146605494151326,0.0,0.2022105522588963,2,0,0,0,test
4-acetamidobenzene-1-sulfonyl chloride,CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1,-2.8772524161,test,TOX6981,0,train,0,1,0,0,0,1,0,0,0,76,C8H8ClNO3S,232.991341796,96.08799999999998,8.064,14.007,47.997,8,8,1,3,0.41120183501942853,0.034509320597750734,0.0599419709341139,0.20539978431674627,3,1,0,0,test
"2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide",CC(C)(CO)C(O)C(=O)NCCCO,0.4376764540999999,test,TOX24598,0,train,0,1,0,3,0,0,0,0,0,84,C9H19NO4,205.131408088,108.09899999999998,19.15199999999999,14.007,63.996,9,19,1,4,0.5266596509690432,0.09330877839165129,0.06824227542459588,0.31178929521470966,4,4,0,1,test
sulprofos,CCCSP(=S)(OCC)Oc1ccc(SC)cc1,-6.0171,test,TOX12675,0,train,0,0,0,0,0,0,0,0,0,102,C12H19O2PS3,322.02847947800007,144.13199999999998,19.15199999999999,0.0,31.998,12,19,0,2,0.4469805276362429,0.059393965707055484,0.0,0.09923183556257113,5,0,1,1,test
"(2E)-3,7-dimethylocta-2,6-dien-1-ol",CC(C)=CCC/C(C)=C/CO,-2.3519095035,test,TOX6727,0,train,0,0,0,1,0,0,0,0,0,64,C10H18O,154.135765196,120.10999999999997,18.14399999999999,0.0,15.999,10,18,0,1,0.7786558446189051,0.11762494084393815,0.0,0.1037192145371565,1,1,0,0,test
"2-(2H-1,2,3-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol",CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,-5.5097937283,test,TOX7522,0,test,0,0,0,1,0,0,0,0,0,126,C20H25N3O,323.19976242,240.21999999999994,25.199999999999985,42.021,15.999,20,25,3,1,0.7427034380410583,0.07791244125649265,0.12991899579520155,0.04946512490724709,4,1,0,0,test
cyclopentane,C1CCCC1,-2.64,test,TOX4886,0,valid,0,0,0,0,0,0,0,0,0,30,C5H10,70.07825032,60.05499999999999,10.079999999999998,0.0,0.0,5,10,0,0,0.8562771797248162,0.14372282027518354,0.0,0.0,0,0,0,0,test
"oxolane-2,5-dione",O=C1CCC(=O)O1,-0.2016662739,test,TOX1287,0,test,0,2,1,0,0,0,0,0,0,38,C4H4O3,100.016043988,48.044,4.032,0.0,47.997,4,4,0,3,0.480089534639713,0.04029058787085428,0.0,0.47961987748943274,3,0,0,0,test
carbofuran,CNC(=O)Oc1cccc2c1OC(C)(C)C2,-2.42,test,TOX249,0,train,0,1,2,0,0,0,0,0,0,86,C12H15NO3,221.10519334,144.13199999999998,15.119999999999994,14.007,47.997,12,15,1,3,0.6514264019958781,0.06833712984054668,0.0633067577828398,0.2169297103807355,3,1,0,0,test
quinalphos,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,-4.1322,test,TOX4291,0,train,0,0,0,0,0,0,0,0,0,102,C12H15N2O3PS,298.05409997000004,144.13199999999998,15.119999999999994,28.014,47.997,12,15,2,3,0.4831715297146534,0.05068654795108343,0.09391090967603517,0.16089961918043336,6,0,0,0,test
m-Nitrotoluene,Cc1cccc([N+](=O)[O-])c1,-2.46,test,TOX1831,0,test,0,0,0,0,0,0,0,0,0,52,C7H7NO2,137.047678464,84.07699999999998,7.056,14.007,31.998,7,7,1,2,0.6130831716956641,0.05145182225203809,0.10213799238723037,0.2333270136650673,2,0,0,0,test
2-methyl-4-chlorophenoxyacetic acid,Cc1cc(Cl)ccc1OCC(=O)O,-2.503,test,TOX4195,0,train,1,1,1,1,0,1,0,0,0,70,C9H9ClO3,200.024021828,108.09899999999998,9.072,0.0,47.997,9,9,0,3,0.5388219578209659,0.045219593163228176,0.0,0.23924215311457925,3,1,0,0,test
"1h-pyrazol-5-amine, 3-methyl-1-phenyl-",Cc1cc(N)n(-c2ccccc2)n1,-0.9376,test,TOX24517,0,train,0,0,0,0,0,0,1,1,0,66,C10H11N3,173.095297352,120.10999999999997,11.087999999999997,42.021,0.0,10,11,3,0,0.6933996847920838,0.06401145370888872,0.24258886149902723,0.0,3,1,0,0,test
fenthion,COP(=S)(OC)Oc1ccc(SC)c(C)c1,-4.5695,test,TOX620,0,train,0,0,0,0,0,0,0,0,0,90,C10H15O3PS2,278.02002297,120.10999999999997,15.119999999999994,0.0,47.997,10,15,0,3,0.4315303501176639,0.054323028005820305,0.0,0.1724432787827618,5,0,0,0,test
1-(2-hydroxyethyl)imidazolidin-2-one,O=C1NCCN1CCO,0.8776773261,test,TOX9260,0,train,0,1,0,1,0,0,0,0,0,52,C5H10N2O2,130.07422756,60.05499999999999,10.079999999999998,28.014,31.998,5,10,2,2,0.4614397565829407,0.07745088246367567,0.21524891084696532,0.2458604501064181,2,2,0,0,test
phenylacetic_acid,O=C(O)Cc1ccccc1,-0.89,test,TOX1656,0,train,1,1,0,1,0,0,0,0,0,52,C8H8O2,136.052429496,96.08799999999998,8.064,0.0,31.998,8,8,0,2,0.7057510099155343,0.05922879177377893,0.0,0.2350201983106868,2,1,0,0,test
tridecanoic acid,CCCCCCCCCCCCC(=O)O,-3.8126,test,TOX1684,0,test,1,1,0,1,0,0,0,0,0,90,C13H26O2,214.193280072,156.14299999999997,26.207999999999984,0.0,31.998,13,26,0,2,0.7284521971177845,0.1222678902164227,0.0,0.14927991266579274,2,1,0,0,test
"5,5-dimethylbarbituric  acid",CC1(C)C(=O)NC(=O)NC1=O,-1.74,test,TOX509,0,test,0,3,0,0,0,0,0,0,0,60,C6H8N2O3,156.053492116,72.06599999999999,8.064,28.014,47.997,6,8,2,3,0.4615443733548523,0.05164562799008589,0.17941475973639212,0.30739523891866966,3,2,0,0,test
2-butanol,CCC(C)O,0.3877,test,TOX1762,0,train,0,0,0,1,0,0,0,0,0,32,C4H10O,74.07316494,48.044,10.079999999999998,0.0,15.999,4,10,0,1,0.6481658864320117,0.13599017848710926,0.0,0.21584393508087912,1,1,0,1,test
2-[(2-aminoethyl)amino]ethan-1-ol,NCCNCCO,0.9823282162,test,TOX5423,0,test,0,0,0,1,0,0,2,1,0,44,C4H12N2O,104.094963004,48.044,12.095999999999997,28.014,15.999,4,12,2,1,0.46128292031914586,0.11613683715303445,0.2689696888231736,0.15361055370464607,3,3,0,0,test
2-methoxy-5-nitroaniline,COc1ccc([N+](=O)[O-])cc1N,-1.8832793564,test,TOX943,0,train,0,0,1,0,0,0,1,1,0,64,C7H8N2O3,168.053492116,84.07699999999998,8.064,28.014,47.997,7,8,2,3,0.500005947000333,0.0479566106855702,0.166599267329559,0.28543817498453783,4,1,0,0,test
Acetohexamide,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,-2.06,test,TOX7,0,test,0,2,0,0,0,0,0,0,1,120,C15H20N2O4S,324.11437811999997,180.16499999999996,20.15999999999999,28.014,63.996,15,20,2,4,0.5553757375108659,0.062145116244659356,0.08635581778164127,0.19727375293617172,4,2,0,0,test
methotrimeprazine,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,-4.2155,test,TOX25399,0,test,0,0,1,0,0,0,0,0,0,122,C19H24N2OS,328.160934388,228.20899999999995,24.191999999999986,28.014,15.999,19,24,2,1,0.6947403350574308,0.07364809532362598,0.08528347149454611,0.04870601343761131,4,0,0,1,test
fluridone,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,-4.4384,test,TOX4107,0,test,0,0,0,0,0,3,0,0,0,122,C19H14F3NO,329.102748728,228.20899999999995,14.111999999999995,14.007,15.999,19,14,1,1,0.6929682589327737,0.04285180720330618,0.042532969352091124,0.04858177887228571,2,0,0,0,test
2-[3-(benzoyl)phenyl]propanoic acid,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,-3.47,test,TOX771,0,train,1,2,0,1,0,0,0,0,1,96,C16H14O3,254.094294308,192.17599999999996,14.111999999999995,0.0,47.997,16,14,0,3,0.7557504375012288,0.05549678510332892,0.0,0.18875277739544213,3,1,0,1,test
thiourea,NC(N)=S,0.188516266,test,TOX1348,0,train,0,0,0,0,0,0,2,2,0,24,CH4N2S,76.009519128,12.011,4.032,28.014,0.0,1,4,2,0,0.15778203982975145,0.05296621302086071,0.36800483421785507,0.0,1,2,0,0,test
"4-(4,6-dimethylheptan-2-yl)phenol; 4-(5,6-dimethylheptan-2-yl)phenol; 4-(5,6-dimethylheptyl)phenol; 4-(7-methyloctyl)phenol",CC(C)CCCCCCc1ccc(O)cc1,-4.587250024599999,test,TOX9055,0,train,0,0,0,1,0,0,0,0,0,90,C15H24O,220.182715388,180.16499999999996,24.191999999999986,0.0,15.999,15,24,0,1,0.8176087785220277,0.10978598268256813,0.0,0.0726052387954038,1,1,0,0,test
3-methylcholanthrene,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,-7.9663,test,TOX862,0,train,0,0,0,0,0,0,0,0,0,100,C21H16,268.125200512,252.23099999999994,16.127999999999993,0.0,0.0,21,16,0,0,0.9399014007355817,0.060098599264418164,0.0,0.0,0,0,1,0,test
butyric acid,CCCC(=O)O,-0.1669,test,TOX1515,0,test,1,1,0,1,0,0,0,0,0,36,C4H8O2,88.052429496,48.044,8.064,0.0,31.998,4,8,0,2,0.5452977095771004,0.09152611626903959,0.0,0.3631761741538602,2,1,0,0,test
"(2E)-3,7-dimethylocta-2,6-dien-1-yl formate",CC(C)=CCC/C(C)=C/COC=O,-3.7461507617,test,TOX27614,0,train,0,1,1,0,0,0,0,0,0,74,C11H18O2,182.130679816,132.12099999999998,18.14399999999999,0.0,31.998,11,18,0,2,0.724892051595771,0.09954845470556281,0.0,0.17555949369866625,2,0,0,0,test
hexamethylphosphoramide,CN(C)P(=O)(N(C)C)N(C)C,0.7467,test,TOX694,0,train,0,0,0,0,0,0,0,0,0,68,C6H18N3OP,179.118748826,72.06599999999999,18.14399999999999,42.021,15.999,6,18,3,1,0.4021450414053257,0.10124774000580339,0.2344869534162184,0.08927814111292158,1,0,0,0,test
Methyl pentanoate,CCCC(=O)OCC,-1.36,test,TOX20111,0,train,0,1,1,0,0,0,0,0,0,48,C6H12O2,116.083729624,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.6204028925619834,0.10413223140495867,0.0,0.2754648760330579,2,0,0,0,test
"1,2,4-triazole",c1nc[nH]n1,1.0058274476,test,TOX7131,0,train,0,0,0,0,0,0,0,0,0,26,C2H3N3,69.03269709599999,24.022,3.024,42.021,0.0,2,3,3,0,0.3478072017026945,0.04378357247310583,0.6084092258241998,0.0,2,1,0,0,test
hydrazobenzene,c1ccc(NNc2ccccc2)cc1,-2.9210000000000003,test,TOX710,0,train,0,0,0,0,0,0,2,0,0,70,C12H12N2,184.100048384,144.13199999999998,12.095999999999997,28.014,0.0,12,12,2,0,0.7822971960790697,0.06565278275311816,0.15205002116781188,0.0,2,2,0,0,test
4-cyanopyridine,N#Cc1ccncc1,-0.4154,test,TOX21528,0,train,0,0,0,0,0,0,0,0,0,38,C6H4N2,104.037448128,72.06599999999999,4.032,28.014,0.0,6,4,2,0,0.6921968649147072,0.038727524204702636,0.2690756108805902,0.0,2,0,0,0,test
dalapon,CC(Cl)(Cl)C(=O)O,0.5455,test,TOX1575,0,train,1,1,0,1,0,2,0,0,0,42,C3H4Cl2O2,141.958834728,36.033,4.032,0.0,31.998,3,4,0,2,0.25203365764606317,0.028201917898285644,0.0,0.2238107561779127,2,1,0,0,test
"3,5-dimethylaniline",Cc1cc(C)cc(N)c1,-1.4022004623,test,TOX6309,0,valid,0,0,0,0,0,0,1,1,0,48,C8H11N,121.08914935199999,96.08799999999998,11.087999999999997,14.007,0.0,8,11,1,0,0.7929164981886897,0.09149798239026925,0.11558551942104091,0.0,1,1,0,0,test
benzenesulfonic acid,O=S(=O)(O)c1ccccc1,0.8489070931,test,TOX4568,0,train,0,0,0,0,0,0,0,0,0,54,C6H6O3S,158.003765052,72.06599999999999,6.048,0.0,47.997,6,6,0,3,0.45560065242954134,0.038235405682206125,0.0,0.3034366346773888,3,1,0,0,test
Sulfapyridine,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,-2.7,test,TOX6067,0,train,0,0,0,0,0,0,2,1,0,88,C11H11N3O2S,249.057197592,132.12099999999998,11.087999999999997,42.021,31.998,11,11,3,2,0.5299785394813372,0.04447742634228523,0.16855933733127418,0.12835395816201686,4,2,0,0,test
"3-methyl-1,1-diphenylurea",CNC(=O)N(c1ccccc1)c1ccccc1,-2.9839461582,test,TOX5593,0,train,0,1,0,0,0,0,0,0,0,86,C14H14N2O,226.110613068,168.15399999999997,14.111999999999995,28.014,15.999,14,14,2,1,0.7431268478294493,0.06236548685472356,0.12380291586934712,0.07070474944647978,1,1,0,0,test
dicrotophos,COP(=O)(OC)O/C(C)=C/C(=O)N(C)C,0.6249,test,TOX3914,0,train,0,1,0,0,0,0,0,0,0,88,C8H16NO5P,237.07660924200002,96.08799999999998,16.127999999999993,14.007,79.995,8,16,1,5,0.405106411683362,0.06799554791055346,0.0590534250733583,0.3372584235556006,5,0,0,0,test
"butane-1,2,3,4-tetracarboxylic  acid",O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O,-0.18,test,TOX4670,0,test,4,4,0,4,0,0,0,0,0,90,C8H10O8,234.03756728000002,96.08799999999998,10.079999999999998,0.0,127.99199999999999,8,10,0,8,0.4103518961393918,0.04304748889648104,0.0,0.5466006149641272,8,4,0,2,test
Dioxosilane,O=[Si]=O,-3.6026675784,test,TOX9677,0,train,0,0,0,0,0,0,0,0,0,16,O2Si,59.966755770000006,0.0,0.0,0.0,31.998,0,0,0,2,0.0,0.0,0.0,0.5325544238066706,2,0,0,0,test
procyclidine,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,-4.7,test,TOX25357,0,train,0,0,0,1,0,0,0,0,0,116,C19H29NO,287.224914548,228.20899999999995,29.23199999999998,14.007,15.999,19,29,1,1,0.7939167916172367,0.10169526904090134,0.048728983082098595,0.05565895625976265,2,1,0,1,test
2-chloroethan-1-ol,OCCCl,1.0941285967,test,TOX1877,0,train,0,0,0,1,0,1,0,0,0,26,C2H5ClO,80.00289246,24.022,5.04,0.0,15.999,2,5,0,1,0.2983580495317584,0.0625978090766823,0.0,0.19871078321782545,1,1,0,0,test
1-bromohexane,CCCCCCBr,-3.8078,test,TOX1929,0,train,0,0,0,0,0,1,0,0,0,44,C6H13Br,164.020062516,72.06599999999999,13.103999999999996,0.0,0.0,6,13,0,0,0.4365678423010285,0.07938257993384781,0.0,0.0,0,0,0,0,test
benzylisothiocyanate,S=C=NCc1ccccc1,-3.1364,test,TOX155,0,train,0,0,0,0,0,0,0,0,0,50,C8H7NS,149.029920224,96.08799999999998,7.056,14.007,0.0,8,7,1,0,0.6439437601361765,0.04728652039298208,0.09386937232773526,0.0,2,0,0,0,test
maltol,Cc1occc(=O)c1O,-1.063,test,TOX5523,0,train,0,0,0,1,0,0,0,0,0,48,C6H6O3,126.031694052,72.06599999999999,6.048,0.0,47.997,6,6,0,3,0.5714489616290411,0.04795775150462689,0.0,0.3805932868663321,3,1,0,0,test
3-phenylpropanoic acid,O=C(O)CCc1ccccc1,-1.4057514128,test,TOX27064,0,train,1,1,0,1,0,0,0,0,0,58,C9H10O2,150.06807956,108.09899999999998,10.079999999999998,0.0,31.998,9,10,0,2,0.719810623464312,0.06712079745899838,0.0,0.21306857907668952,2,1,0,0,test
"2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol",CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,-5.6941064111,test,TOX6081,0,train,0,0,0,2,0,4,0,0,0,112,C15H12Br4O2,539.757078024,180.16499999999996,12.095999999999997,0.0,31.998,15,12,0,2,0.3312617789014019,0.022240404504711556,0.0,0.058833371638703745,2,2,2,0,test
"1,2,3,4-tetrachlorobenzene",Clc1ccc(Cl)c(Cl)c1Cl,-4.5619,test,TOX6088,0,train,0,0,0,0,0,4,0,0,0,54,C6H2Cl4,213.891060784,72.06599999999999,2.016,0.0,0.0,6,2,0,0,0.33380269947288943,0.009337915829064262,0.0,0.0,0,0,0,0,test
5-chloro-2-hydroxydiphenylmethane,Oc1ccc(Cl)cc1Cc1ccccc1,-3.1666,test,TOX154,0,valid,0,0,0,1,0,1,0,0,0,76,C13H11ClO,218.049842652,156.14299999999997,11.087999999999997,0.0,15.999,13,11,0,1,0.7140152641037482,0.05070352976683142,0.0,0.07316069378964071,1,1,0,0,test
2-[4-(2-methylpropyl)phenyl]propanoic acid,CC(C)Cc1ccc(C(C)C(=O)O)cc1,-3.9922483547000014,test,TOX732,0,train,1,1,0,1,0,0,0,0,0,82,C13H18O2,206.130679816,156.14299999999997,18.14399999999999,0.0,31.998,13,18,0,2,0.7569285212206414,0.08795598322708871,0.0,0.15511549555226994,2,1,0,1,test
3-phenylbutanal,CC(CC=O)c1ccccc1,-1.86983286,test,TOX27098,0,test,0,1,0,0,0,0,0,0,0,58,C10H12O,148.088815004,120.10999999999997,12.095999999999997,0.0,15.999,10,12,0,1,0.8104314969130595,0.0816166795992038,0.0,0.10795182348773659,1,0,0,1,test
sulfasalazine,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,-6.14,test,TOX1256,0,train,1,1,0,2,0,0,1,0,0,142,C18H14N4O5S,398.068490548,216.19799999999995,14.111999999999995,56.028,79.995,18,14,4,5,0.5426656626506021,0.03542168674698793,0.14063253012048188,0.2007906626506024,8,3,0,0,test
t-butylbenzene,CC(C)(C)c1ccccc1,-3.658,test,TOX27138,0,valid,0,0,0,0,0,0,0,0,0,54,C10H14,134.109550448,120.10999999999997,14.111999999999995,0.0,0.0,10,14,0,0,0.8948607530807169,0.10513924691928296,0.0,0.0,0,0,0,0,test
dimethamrtryne,CCNc1nc(NC(C)C(C)C)nc(SC)n1,-3.7082,test,TOX21873,0,train,0,0,0,0,0,0,2,0,0,96,C11H21N5S,255.15176667199998,132.12099999999998,21.16799999999999,70.035,0.0,11,21,5,0,0.5173283318519446,0.08288467487107999,0.274226578070488,0.0,6,2,0,1,test
ranitidine,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,-2.5,test,TOX25191,0,test,0,0,0,0,0,0,2,0,0,118,C13H22N4O3S,314.14126156399993,156.14299999999997,22.175999999999988,56.028,47.997,13,22,4,3,0.4966206653075114,0.0705318834264704,0.178199872141878,0.1526568726921132,7,2,0,0,test
4-methyl-2-nitroaniline,Cc1ccc(N)c([N+](=O)[O-])c1,-1.860061225,test,TOX5632,0,train,0,0,0,0,0,0,1,1,0,58,C7H8N2O2,152.058577496,84.07699999999998,8.064,28.014,31.998,7,8,2,2,0.5525819405466864,0.05299928361583406,0.1841173029779235,0.21030147285955583,3,1,0,0,test
4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline,CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1,-7.782007082100001,test,TOX7721,0,test,0,0,0,0,0,0,1,0,0,156,C30H31N,405.245649992,360.33000000000015,31.24799999999998,14.007,0.0,30,31,1,0,0.8884204297496211,0.07704426938866075,0.03453530086171825,0.0,1,1,1,0,test
"1,5-dimethyl-1-vinylhex-4-en-1-yl propionate",C=CC(C)(CCC=C(C)C)OC(=O)CC,-4.3823578934,test,TOX27574,0,test,0,1,1,0,0,0,0,0,0,86,C13H22O2,210.161979944,156.14299999999997,22.175999999999988,0.0,31.998,13,22,0,2,0.7424173984984571,0.10544083454975106,0.0,0.15214176695179185,2,0,0,1,test
fenclofenac,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,-4.86,test,TOX28756,0,train,1,1,1,1,0,2,0,0,0,98,C14H10Cl2O3,296.00069953999997,168.15399999999997,10.079999999999998,0.0,47.997,14,10,0,3,0.5659140396517431,0.03392374561229332,0.0,0.16153154941996456,3,1,0,0,test
2-amino-2-methyl-1-propanol,CC(C)(N)CO,1.0499,test,TOX7032,0,test,0,0,0,1,0,0,1,1,0,38,C4H11NO,89.084063972,48.044,11.087999999999997,14.007,15.999,4,11,1,1,0.5389844959500999,0.124391393120779,0.15713836971886289,0.1794857412102583,2,2,0,0,test
"(1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amine",CC(C)(C)NSc1nc2ccccc2s1,-5.136722389,test,TOX6572,0,valid,0,0,0,0,0,0,1,0,0,80,C11H14N2S2,238.059840448,132.12099999999998,14.111999999999995,28.014,0.0,11,14,2,0,0.5542429975543351,0.059199348941400505,0.11751775519022067,0.0,4,1,0,0,test
cyclizine,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,-2.4255,test,TOX27753,0,test,0,0,0,0,0,0,0,0,0,104,C18H22N2,266.178298704,216.19799999999995,22.175999999999988,28.014,0.0,18,22,2,0,0.8115906121897379,0.0832469931077976,0.10516239470246407,0.0,2,0,0,0,test
(E)-(carbamoylimino)urea; (Z)-(carbamoylimino)urea,NC(=O)N=NC(N)=O,-3.5462434596,test,TOX4553,0,train,0,2,0,0,0,0,0,2,0,44,C2H4N4O2,116.033425368,24.022,4.032,56.028,31.998,2,4,4,2,0.20694348725017228,0.034734665747760164,0.4826671261199173,0.27565472088215026,2,2,0,0,test
"Propylidynetrimethanol, ethoxylated, esters with acrylic acid",C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,-2.687445856,test,TOX7950,1,test,0,3,6,0,0,0,0,0,0,170,C21H32O9,428.2046326039999,252.23099999999994,32.25599999999998,0.0,143.99099999999999,21,32,0,9,0.5886673294778256,0.07528041112962616,0.0,0.3360522593925473,9,0,0,0,test
"6-phenyl-1,3,5-triazine-2,4-diamine",Nc1nc(N)nc(-c2ccccc2)n1,-2.4941685135,test,TOX142,0,train,0,0,0,0,0,0,2,2,0,70,C9H9N5,187.08579528799999,108.09899999999998,9.072,70.035,0.0,9,9,5,0,0.5774334155956538,0.04845998525688278,0.3741065991474632,0.0,5,2,0,0,test
2-methyl-4-(2-methylphenyl)diazenylaniline,Cc1cc(N=Nc2ccccc2C)ccc1N,-4.05,test,TOX69,1,test,0,0,0,0,0,0,1,1,0,86,C14H15N3,225.12659748,168.15399999999997,15.119999999999994,42.021,0.0,14,15,3,0,0.746372533789032,0.0671120086997048,0.186515457511263,0.0,3,1,0,0,test
"2,4,6-tris[(dimethylamino)methyl]phenol",CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,0.5055163708,test,TOX6548,0,train,0,0,0,1,0,0,0,0,0,108,C15H27N3O,265.215412484,180.16499999999996,27.215999999999983,42.021,15.999,15,27,3,1,0.6788406976612749,0.10254671233341242,0.15833022482959752,0.06028236517571525,4,1,0,0,test
"propane-1,2-diyl dibenzoate",CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,-4.5673029377,test,TOX7802,0,train,0,2,2,0,0,0,0,0,0,108,C17H16O4,284.104858992,204.18699999999995,16.127999999999993,0.0,63.996,17,16,0,4,0.7181818501570463,0.056726612758563666,0.0,0.22509153708439,4,0,0,1,test
S-ethyl dipropylthiocarbamate,CCCN(CCC)C(=O)SCC,-2.7031744039,test,TOX4091,0,train,0,1,0,0,0,0,0,0,0,72,C9H19NOS,189.118735228,108.09899999999998,19.15199999999999,14.007,15.999,9,19,1,1,0.5709735691196044,0.10115991633390374,0.07398428091525638,0.08450592634848197,2,0,0,0,test
"2,3-dichlorophenol",Oc1cccc(Cl)c1Cl,-1.6559,test,TOX5001,0,train,0,0,0,1,0,2,0,0,0,48,C6H4Cl2O,161.963920108,72.06599999999999,4.032,0.0,15.999,6,4,0,1,0.44211456230866913,0.024735741059980495,0.0,0.09815156776255653,1,1,0,0,test
lauronitrile,CCCCCCCCCCCC#N,-5.2899699473,test,TOX2188,0,train,0,0,0,0,0,0,0,0,0,76,C12H23N,181.183049736,144.13199999999998,23.183999999999987,14.007,0.0,12,23,1,0,0.7948908853261858,0.12786022732913083,0.07724888734468326,0.0,1,0,0,0,test
cyclophosphamide,O=P1(N(CCCl)CCCl)NCCCO1,-0.8147,test,TOX4888,0,test,0,0,0,0,0,2,1,0,0,84,C7H15Cl2N2O2P,260.02481971000003,84.07699999999998,15.119999999999994,28.014,31.998,7,15,2,2,0.3220242905675842,0.057911286955788996,0.10729674555419799,0.12255591005365987,2,1,0,1,test
pyridine,c1ccncc1,0.76,test,TOX7262,0,train,0,0,0,0,0,0,0,0,0,30,C5H5N,79.04219916,60.05499999999999,5.04,14.007,0.0,5,5,1,0,0.7592096280751436,0.0637152031554196,0.177075168769437,0.0,1,0,0,0,test
dodecane,CCCCCCCCCCCC,-6.41,test,TOX6913,0,train,0,0,0,0,0,0,0,0,0,74,C12H26,170.203450832,144.13199999999998,26.207999999999984,0.0,0.0,12,26,0,0,0.8461430081014442,0.15385699189855576,0.0,0.0,0,0,0,0,test
butyl prop-2-enoate,C=CC(=O)OCCCC,-1.8773408513,test,TOX4676,0,test,0,1,1,0,0,0,0,0,0,52,C7H12O2,128.083729624,84.07699999999998,12.095999999999997,0.0,31.998,7,12,0,2,0.6559752206037246,0.09437392233812639,0.0,0.2496508570581489,2,0,0,0,test
ethyl_acrylate,C=CC(=O)OCC,-0.74,test,TOX583,0,test,0,1,1,0,0,0,0,0,0,40,C5H8O2,100.052429496,60.05499999999999,8.064,0.0,31.998,5,8,0,2,0.5998481776321704,0.08054576145909287,0.0,0.31960606090873683,2,0,0,0,test
tri-p-cresyl phosphate,Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,-6.0892,test,TOX1391,0,train,0,0,0,0,0,0,0,0,0,134,C21H21O4P,368.11774578200004,252.23099999999994,21.16799999999999,0.0,63.996,21,21,0,4,0.6847237416829317,0.05746411885907876,0.0,0.17372797385230568,4,0,1,0,test
methazolamide,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,-1.92,test,TOX3281,0,train,0,1,0,0,0,0,1,1,0,78,C5H8N4O3S2,236.003782116,60.05499999999999,8.064,56.028,47.997,5,8,4,3,0.25417093423848175,0.03412928838063637,0.23712745156129644,0.20313782916733678,6,1,0,0,test
azobenzene,c1ccc(N=Nc2ccccc2)cc1,-4.4544,test,TOX123,0,train,0,0,0,0,0,0,0,0,0,68,C12H10N2,182.08439832,144.13199999999998,10.079999999999998,28.014,0.0,12,10,2,0,0.7909518948997396,0.05531592637713607,0.153732178723124,0.0,2,0,0,0,test
"11,17,21-trihydroxypregn-4-ene-3,20-dione",C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,-3.1121092438,test,TOX714,0,train,0,2,0,3,0,0,0,0,2,144,C21H30O5,362.2093240599999,252.23099999999994,30.23999999999998,0.0,79.995,21,30,0,5,0.6958749234410947,0.08342851467447972,0.0,0.22069656188442494,5,3,0,7,test
2-methylbutan-2-ol,CCC(C)(C)O,0.1266596907,test,TOX21436,0,test,0,0,0,1,0,0,0,0,0,38,C5H12O,88.088815004,60.05499999999999,12.095999999999997,0.0,15.999,5,12,0,1,0.6812819058423143,0.13722064662507089,0.0,0.1814974475326149,1,1,0,0,test
"3,5-dichlorophenol",Oc1cc(Cl)cc(Cl)c1,-1.5590000000000002,test,TOX5006,0,train,0,0,0,1,0,2,0,0,0,48,C6H4Cl2O,161.963920108,72.06599999999999,4.032,0.0,15.999,6,4,0,1,0.44211456230866913,0.024735741059980495,0.0,0.09815156776255653,1,1,0,0,test
5-hexyl-5-methyldihydrofuran-2(3H)-one,CCCCCCC1(C)CCC(=O)O1,-2.6432618239,test,TOX21299,0,train,0,1,1,0,0,0,0,0,0,76,C11H20O2,184.14632988,132.12099999999998,20.15999999999999,0.0,31.998,11,20,0,2,0.7169617807780594,0.10939933470444269,0.0,0.17363888451749795,2,0,0,1,test
Pericyazine,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,-3.98,test,TOX25910,0,train,0,0,0,1,0,0,0,0,0,134,C21H23N3OS,365.156183356,252.23099999999994,23.183999999999987,42.021,15.999,21,23,3,1,0.6900947190439448,0.06343056946336816,0.11496790715235485,0.0437726742945319,5,1,0,0,test
fluoroglycofenethyl,CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],-5.8729,test,TOX21983,0,train,0,2,3,0,0,4,0,0,0,160,C18H13ClF3NO7,447.03326409600004,216.19799999999995,13.103999999999996,14.007,111.993,18,13,1,7,0.48285534976069155,0.029266397021545536,0.03128315194450461,0.2501245117242025,7,0,0,0,test
propan-2-yl acetate,CC(=O)OC(C)C,-0.5467680909,test,TOX5478,0,train,0,1,1,0,0,0,0,0,0,42,C5H10O2,102.06807956,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.5880077937591179,0.09869483908237298,0.0,0.31329736715850903,2,0,0,0,test
diethylene glycol mono-n-butyl ether,CCCCOCCOCCO,0.7899,test,TOX1519,0,test,0,0,2,1,0,0,0,0,0,68,C8H18O3,162.125594436,96.08799999999998,18.14399999999999,0.0,47.997,8,18,0,3,0.5922985409513711,0.11184190249585459,0.0,0.2958595565527742,3,1,0,0,test
benalaxyl,COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,-3.9442,test,TOX21619,0,train,0,2,1,0,0,0,0,0,0,126,C20H23NO3,325.167793596,240.21999999999994,23.183999999999987,14.007,47.997,20,23,1,3,0.7382117218998915,0.07124594355393839,0.04304442423050446,0.14749791031566523,3,0,0,1,test
flumequine,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,-3.74,test,TOX25623,0,train,1,1,0,1,0,1,0,0,0,98,C14H12FNO3,261.080121464,168.15399999999997,12.095999999999997,14.007,47.997,14,12,1,3,0.6436467472019352,0.046300124018189316,0.053614900555785217,0.18371916770015156,4,1,0,1,test
forchlorfenuron,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,-3.8028,test,TOX14634,0,test,0,1,0,0,0,1,0,0,0,86,C12H10ClN3O,247.05123962,144.13199999999998,10.079999999999998,42.021,15.999,12,10,3,1,0.581916547227325,0.04069685285746008,0.16965500534953673,0.06459414175262936,2,2,0,0,test
"2,4'-ddt",Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1,-7.13,test,TOX2345,0,train,0,0,0,0,0,5,0,0,0,100,C14H9Cl5,351.914688688,168.15399999999997,9.072,0.0,0.0,14,9,0,0,0.474353368632772,0.025591622918494403,0.0,0.0,0,0,1,1,test
"pentanoic acid, 2-methyl-",CCCC(C)C(=O)O,-0.889,test,TOX1633,0,train,1,1,0,1,0,0,0,0,0,48,C6H12O2,116.083729624,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.6204028925619834,0.10413223140495867,0.0,0.2754648760330579,2,1,0,1,test
bromperidol,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,-3.6693,test,TOX2690,0,test,0,1,0,1,0,2,0,0,1,138,C21H23BrFNO2,419.089619296,252.23099999999994,23.183999999999987,14.007,31.998,21,23,1,2,0.6000899310528591,0.05515771242047758,0.03332445125403856,0.07612734998405982,3,1,0,0,test
metacil,Cc1cc(=O)[nH]c(=S)[nH]1,-2.4259,test,TOX890,0,train,0,0,0,0,0,0,0,0,0,48,C5H6N2OS,142.020083812,60.05499999999999,6.048,28.014,15.999,5,6,2,1,0.42237820273872395,0.04253673083279998,0.19702777406581656,0.11252400075958446,2,2,0,0,test
"2,4-dichlorophenoxyacetic acid",O=C(O)COc1ccc(Cl)cc1Cl,-2.5139,test,TOX442,0,test,1,1,1,1,0,2,0,0,0,70,C8H6Cl2O3,219.96939941199997,96.08799999999998,6.048,0.0,47.997,8,6,0,3,0.43471061667850464,0.02736168730405042,0.0,0.2171426761793168,3,1,0,0,test
sulfotepp,CCOP(=S)(OCC)OP(=S)(OCC)OCC,-4.0312,test,TOX4328,0,test,0,0,0,0,0,0,0,0,0,104,C8H20O5P2S2,322.02273899999994,96.08799999999998,20.15999999999999,0.0,79.995,8,20,0,5,0.2981090514232528,0.06254556736213444,0.0,0.24818118358799343,7,0,0,0,test
n-butylamine,CCCCN,1.1359,test,TOX1904,0,train,0,0,0,0,0,0,1,1,0,32,C4H11N,73.08914935199999,48.044,11.087999999999997,14.007,0.0,4,11,1,0,0.6568862029833604,0.1516017446232516,0.19151205239338795,0.0,1,1,0,0,test
butyraldehyde,CCCC=O,-0.1590074228,test,TOX1513,0,test,0,1,0,0,0,0,0,0,0,30,C4H8O,72.057514876,48.044,8.064,0.0,15.999,4,8,0,1,0.6662876003716699,0.11183380254344238,0.0,0.22187859708488775,1,0,0,0,test
"2,6,6-trimethylcyclohex-2-ene-1,4-dione",CC1=CC(=O)CC(C)(C)C1=O,-0.8779041501,test,TOX1685,0,train,0,2,0,0,0,0,0,0,2,60,C9H12O2,152.083729624,108.09899999999998,12.095999999999997,0.0,31.998,9,12,0,2,0.7102757682679229,0.07947803118408861,0.0,0.21024620054798843,2,0,0,0,test
acrylamide,C=CC(N)=O,0.9544,test,TOX27,0,train,0,1,0,0,0,0,0,1,0,28,C3H5NO,71.03711378,36.033,5.04,14.007,15.999,3,5,1,1,0.5069429789389271,0.07090701895074496,0.197062423500612,0.22508757860971598,1,1,0,0,test
2-Ethylbutanal,CCC(C=O)CC,-1.52,test,TOX29339,0,train,0,1,0,0,0,0,0,0,0,42,C6H12O,100.088815004,72.06599999999999,12.095999999999997,0.0,15.999,6,12,0,1,0.7195016024201035,0.12076556743642732,0.0,0.159732830143469,1,0,0,0,test
indole-3-acetic acid,O=C(O)Cc1c[nH]c2ccccc12,-2.0674,test,TOX738,0,train,1,1,0,1,0,0,0,0,0,66,C10H9NO2,175.063328528,120.10999999999997,9.072,14.007,31.998,10,9,1,2,0.6856102336360572,0.05178466438719767,0.07995456283856678,0.18265053913817805,2,2,0,0,test
chlorpromazine,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,-5.07,test,TOX2808,0,train,0,0,0,0,0,1,0,0,0,110,C17H19ClN2S,318.09574728800004,204.18699999999995,19.15199999999999,28.014,0.0,17,19,2,0,0.640339570926356,0.06006152919814466,0.08785315784026866,0.0,3,0,0,0,test
prazepam,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,-4.91,test,TOX1181,0,train,0,1,0,0,0,1,0,0,0,116,C19H17ClN2O,324.10294084400005,228.20899999999995,17.135999999999992,28.014,15.999,19,17,2,1,0.7025901216399687,0.05275683397421881,0.08624707907059795,0.04925633676199388,2,0,0,0,test
"1,2-hydrazinecarbothioamide",NC(=S)NNC(N)=S,-1.7965,test,TOX545,0,test,0,0,0,0,0,0,4,2,0,46,C2H6N4S2,150.003388192,24.022,6.048,56.028,0.0,2,6,4,0,0.15989935566324084,0.04025773470365834,0.37294318121305714,0.0,2,4,0,0,test
diphenylnitrosamine,O=NN(c1ccccc1)c1ccccc1,-3.7531,test,TOX1030,0,test,0,0,0,0,0,0,0,0,0,74,C12H10N2O,198.07931294,144.13199999999998,10.079999999999998,28.014,15.999,12,10,2,1,0.7271131290200529,0.05085130533484676,0.14132425274309496,0.0807113129020053,2,0,0,0,test
n-nonane,CCCCCCCCC,-5.7657,test,TOX5796,0,test,0,0,0,0,0,0,0,0,0,56,C9H20,128.15650064,108.09899999999998,20.15999999999999,0.0,0.0,9,20,0,0,0.8428180478562907,0.15718195214370914,0.0,0.0,0,0,0,0,test
"1,4-dimethyl benzene-1,4-dicarboxylate",COC(=O)c1ccc(C(=O)OC)cc1,-3.796856222,test,TOX498,0,train,0,2,2,0,0,0,0,0,0,74,C10H10O4,194.0579088,120.10999999999997,10.079999999999998,0.0,63.996,10,10,0,4,0.6185306870732183,0.05190899446922023,0.0,0.32956031845756134,4,0,0,0,test
4-(dimethylamino)benzaldehyde,CN(C)c1ccc(C=O)cc1,-2.2827688499,test,TOX1835,0,train,0,1,0,0,0,0,0,0,0,58,C9H11NO,149.084063972,108.09899999999998,11.087999999999997,14.007,15.999,9,11,1,1,0.7245581227001266,0.0743198407431984,0.09388510184794194,0.107236934708733,2,0,0,0,test
cyanazine,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,-3.151,test,TOX3990,0,test,0,0,0,0,0,1,2,0,0,86,C9H13ClN6,240.08902209599998,108.09899999999998,13.103999999999996,84.042,0.0,9,13,6,0,0.44910634903489005,0.05444166548953459,0.34915952770691905,0.0,6,2,0,0,test
2-methyl-1-phenylpropan-2-yl butanoate,CCCC(=O)OC(C)(C)Cc1ccccc1,-4.1359426126,test,TOX18830,0,train,0,1,1,0,0,0,0,0,0,88,C14H20O2,220.14632988,168.15399999999997,20.15999999999999,0.0,31.998,14,20,0,2,0.7632539307890627,0.09150659065325534,0.0,0.14523947855768185,2,0,0,0,test
p-nitrobenzaldehyde,O=Cc1ccc([N+](=O)[O-])cc1,-1.8101,test,TOX2061,0,train,0,1,0,0,0,0,0,0,0,56,C7H5NO3,151.02694302,84.07699999999998,5.04,14.007,47.997,7,5,1,3,0.5563555032060401,0.03335075866358746,0.09268731678588679,0.3176064213444855,3,0,0,0,test
Acibenzolar-s-methyl,CSC(=O)c1cccc2nnsc12,-4.4363,test,TOX12519,0,test,0,1,0,0,0,0,0,0,0,66,C8H6N2OS2,209.992154812,96.08799999999998,6.048,28.014,15.999,8,6,2,1,0.4569461154729578,0.028761240804059292,0.13322046955769132,0.07608318313891281,5,0,0,0,test
"benzene-1,2-dicarboxylic acid",O=C(O)c1ccccc1C(=O)O,-1.4245732761,test,TOX1484,0,train,2,2,0,2,0,0,0,0,0,62,C8H6O4,166.026608672,96.08799999999998,6.048,0.0,63.996,8,6,0,4,0.5783834541208196,0.03640478655526931,0.0,0.38521175932391116,4,2,0,0,test
crufomate,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,-3.1639,test,TOX17515,0,valid,0,0,0,0,0,1,1,0,0,102,C12H19ClNO3P,291.07910777800004,144.13199999999998,19.15199999999999,14.007,47.997,12,19,1,3,0.49408498020328045,0.0656531203400579,0.048016043055722185,0.16453387724319968,3,1,0,1,test
"2,4-hexadienoic acid;  sorbic  acid",C/C=C/C=C/C(=O)O,-1.77,test,TOX1277,0,train,1,1,0,1,0,0,0,0,0,44,C6H8O2,112.052429496,72.06599999999999,8.064,0.0,31.998,6,8,0,2,0.6427119006849314,0.07191780821917809,0.0,0.28537029109589046,2,1,0,0,test
"2,3,6-trichlorophenol",Oc1c(Cl)ccc(Cl)c1Cl,-2.6422,test,TOX6209,0,valid,0,0,0,1,0,3,0,0,0,54,C6H3Cl3O,195.924947756,72.06599999999999,3.024,0.0,15.999,6,3,0,1,0.36498723714598275,0.015315424820712291,0.0,0.08102892913577246,1,1,0,0,test
"phenol, 2-methyl-5-(1-methylethyl)-",Cc1ccc(C(C)C)cc1O,-2.0798,test,TOX22074,0,train,0,0,0,1,0,0,0,0,0,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.799555321825843,0.09394159272005907,0.0,0.10650308545409763,1,1,0,0,test
dibenzothiophene,c1ccc2c(c1)sc1ccccc12,-5.0981,test,TOX27725,0,train,0,0,0,0,0,0,0,0,0,62,C12H8S,184.034671256,144.13199999999998,8.064,0.0,0.0,12,8,0,0,0.7822080395955779,0.043763533644844595,0.0,0.0,1,0,0,0,test
N-dodecanoyl-N-methylglycine,CCCCCCCCCCCC(=O)N(C)CC(=O)O,-2.7346414392,test,TOX22011,0,train,1,2,0,1,0,0,0,0,0,112,C15H29NO3,271.214743788,180.16499999999996,29.23199999999998,14.007,47.997,15,29,1,3,0.6638332209534968,0.1077077829484784,0.051609979329479264,0.17684901676854548,3,1,0,0,test
"1,4-dichloro-2,5-dimethoxybenzene",COc1cc(Cl)c(OC)cc1Cl,-4.413,test,TOX4793,0,train,0,0,2,0,0,2,0,0,0,66,C8H8Cl2O2,205.990134856,96.08799999999998,8.064,0.0,31.998,8,8,0,2,0.46406769183216123,0.03894598562707673,0.0,0.1545379027895835,2,0,0,0,test
dienestrol,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,-4.948,test,TOX2382,0,train,0,0,0,2,0,0,0,0,0,102,C18H18O2,266.130679816,216.19799999999995,18.14399999999999,0.0,31.998,18,18,0,2,0.8117368776751519,0.06812345122775397,0.0,0.12013967109709396,2,2,0,0,test
"1,2,3-trichloropropane",ClCC(Cl)CCl,-1.9255,test,TOX1390,0,train,0,0,0,0,0,3,0,0,0,38,C3H5Cl3,145.9456832,36.033,5.04,0.0,0.0,3,5,0,0,0.24440419990232784,0.03418525150577893,0.0,0.0,0,0,0,0,test
"1,1-dichloroethene",C=C(Cl)Cl,-1.5885809265000002,test,TOX1438,0,train,0,0,0,0,0,2,0,0,0,24,C2H2Cl2,95.953355424,24.022,2.016,0.0,0.0,2,2,0,0,0.2477925400231061,0.020795510810364747,0.0,0.0,0,0,0,0,test
glipizide,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,-5.49,test,TOX20676,0,train,0,2,0,0,0,0,0,0,0,166,C21H27N5O4S,445.1783753440001,252.23099999999994,27.215999999999983,70.035,63.996,21,27,5,4,0.5661179005487657,0.06108473891526101,0.1571895094771571,0.14363532303134355,6,3,0,0,test
thiotepa,S=P(N1CC1)(N1CC1)N1CC1,0.0018,test,TOX1339,0,valid,0,0,0,0,0,0,0,0,0,62,C6H12N3PS,189.04895501399997,72.06599999999999,12.095999999999997,42.021,0.0,6,12,3,0,0.380850209275779,0.063924237940219,0.22207013909440668,0.0,1,0,0,0,test
"1-chloro-2,5-pyrrolidinedione",O=C1CCC(=O)N1Cl,-0.9702,test,TOX22199,0,train,0,2,0,0,0,1,0,0,0,44,C4H4ClNO2,132.993056048,48.044,4.032,14.007,31.998,4,4,1,2,0.3597885182799886,0.030194557191426906,0.10489463357646742,0.2396243653301781,2,0,0,0,test
niridazole,O=C1NCCN1c1ncc([N+](=O)[O-])s1,-3.2169,test,TOX25244,0,valid,0,1,0,0,0,0,0,0,0,74,C6H6N4O3S,214.016061052,72.06599999999999,6.048,56.028,47.997,6,6,4,3,0.3364331531329654,0.028234503235203493,0.261561300803899,0.22406935379961343,5,1,0,0,test
3-(3-aminobenzenesulfonyl)aniline,Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,-3.5118956043000003,test,TOX24962,0,train,0,0,0,0,0,0,2,2,0,88,C12H12N2O2S,248.061948624,144.13199999999998,12.095999999999997,28.014,31.998,12,12,2,2,0.5804588674503738,0.04871389046623734,0.11282001715618165,0.12886467155577572,4,2,0,0,test
2-chloronaphthalene,Clc1ccc2ccccc2c1,-4.143,test,TOX3971,0,train,0,0,0,0,0,1,0,0,0,54,C10H7Cl,162.023627904,120.10999999999997,7.056,0.0,0.0,10,7,0,0,0.7385975808484863,0.04338976380373758,0.0,0.0,0,0,0,0,test
"2-benzothiazolesulfenamide, n,n-dicyclohexyl-",c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,-6.7886,test,TOX7584,0,test,0,0,0,0,0,0,0,0,0,124,C19H26N2S2,346.15374083200004,228.20899999999995,26.207999999999984,28.014,0.0,19,26,2,0,0.6584883066668586,0.07562217765787074,0.08083332131057663,0.0,4,0,1,0,test
clofentezine,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,-5.4817,test,TOX3881,1,train,0,0,0,0,0,2,0,0,0,98,C14H8Cl2N4,302.01260161600004,168.15399999999997,8.064,56.028,0.0,14,8,4,0,0.5546854383279675,0.02660051723227952,0.18481817702010872,0.0,4,0,0,0,test
n-methylaniline,CNc1ccccc1,-1.2803,test,TOX1841,0,train,0,0,0,0,0,0,1,0,0,42,C7H9N,107.073499288,84.07699999999998,9.072,14.007,0.0,7,9,1,0,0.7846224196498564,0.08466161484191273,0.130715965508231,0.0,1,1,0,0,test
"dipentyl benzene-1,2-dicarboxylate",CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,-3.49,test,TOX11131,0,test,0,2,2,0,0,0,0,0,0,122,C18H26O4,306.183109312,216.19799999999995,26.207999999999984,0.0,63.996,18,26,0,4,0.7056024438482773,0.08553468972134638,0.0,0.20886286643037572,4,0,0,0,test
dodecane-1-thiol,CCCCCCCCCCCCS,-7.573831768200001,test,TOX5220,0,train,0,0,0,0,1,0,0,0,0,80,C12H26S,202.175521832,144.13199999999998,26.207999999999984,0.0,0.0,12,26,0,0,0.7120899968874593,0.12948168788628844,0.0,0.0,1,1,0,0,test
1-[(1-propoxypropan-2-yl)oxy]propan-2-ol,CCCOCC(C)OCC(C)O,-0.0700526508,test,TOX13276,0,train,0,0,2,1,0,0,0,0,0,74,C9H20O3,176.1412445,108.09899999999998,20.15999999999999,0.0,47.997,9,20,0,3,0.6133067810457515,0.11437908496732022,0.0,0.27231413398692816,3,1,0,2,test
2-(2-hydroxyethoxy)ethan-1-ol,OCCOCCO,0.9741986662,test,TOX462,0,valid,0,0,1,2,0,0,0,0,0,44,C4H10O3,106.06299418,48.044,10.079999999999998,0.0,47.997,4,10,0,3,0.4527284891774484,0.0949859123076488,0.0,0.4522855985149028,3,2,0,0,test
1-heptanol,CCCCCCCO,-1.8425,test,TOX1937,0,train,0,0,0,1,0,0,0,0,0,50,C7H16O,116.120115132,84.07699999999998,16.127999999999993,0.0,15.999,7,16,0,1,0.7235293105228735,0.13879040308423113,0.0,0.13768028639289526,1,1,0,0,test
1-[2-(2-butoxyethoxy)ethoxy]butane,CCCCOCCOCCOCCCC,-1.862006084,test,TOX5046,0,valid,0,0,3,0,0,0,0,0,0,92,C12H26O3,218.188194692,144.13199999999998,26.207999999999984,0.0,47.997,12,26,0,3,0.6601354786408168,0.12003462537270362,0.0,0.21982989598647967,3,0,0,0,test
bibenzyl,c1ccc(CCc2ccccc2)cc1,-4.6272,test,TOX21668,0,train,0,0,0,0,0,0,0,0,0,70,C14H14,182.109550448,168.15399999999997,14.111999999999995,0.0,0.0,14,14,0,0,0.922574698517551,0.0774253014824487,0.0,0.0,0,0,0,0,test
famoxadone,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,-6.8573,test,TOX14588,0,train,0,2,2,0,0,0,1,0,0,140,C22H18N2O4,374.126657056,264.24199999999996,18.14399999999999,28.014,63.996,22,18,2,4,0.7057821130567632,0.048462056218549314,0.07482451735595465,0.17093131336873255,5,1,0,1,test
butyl 2-hydroxyacetate,CCCCOC(=O)CO,-0.4583389122,test,TOX24725,0,test,0,1,1,1,0,0,0,0,0,54,C6H12O3,132.078644244,72.06599999999999,12.095999999999997,0.0,47.997,6,12,0,3,0.5452977095771002,0.09152611626903955,0.0,0.36317617415386017,3,1,0,0,test
n-nitrosohexamethyleneimine,O=NN1CCCCCC1,-1.0006,test,TOX1040,0,train,0,0,0,0,0,0,0,0,0,52,C6H12N2O,128.094963004,72.06599999999999,12.095999999999997,28.014,15.999,6,12,2,1,0.5622469280280865,0.09437097717963717,0.218560561732007,0.12482153306026916,2,0,0,0,test
4-methylaniline,Cc1ccc(N)cc1,-1.0477452605,test,TOX1365,0,train,0,0,0,0,0,0,1,1,0,42,C7H9N,107.073499288,84.07699999999998,9.072,14.007,0.0,7,9,1,0,0.7846224196498561,0.08466161484191272,0.13071596550823097,0.0,1,1,0,0,test
toluenesulphonamide,Cc1ccccc1S(N)(=O)=O,-1.5259868531,test,TOX1362,0,test,0,0,0,0,0,0,1,1,0,60,C7H9NO2S,171.035399528,84.07699999999998,9.072,14.007,31.998,7,9,1,2,0.4910437387937227,0.05298415498098948,0.08180655410259256,0.1868812820857255,2,1,0,0,test
"1,4-dioxane",C1COCCO1,1.0549945152,test,TOX533,0,valid,0,0,2,0,0,0,0,0,0,36,C4H8O2,88.052429496,48.044,8.064,0.0,31.998,4,8,0,2,0.5452977095771003,0.09152611626903957,0.0,0.36317617415386017,2,0,0,0,test
1-propoxy-2-propanol,CCCOCC(C)O,0.9275,test,TOX9217,0,train,0,0,1,1,0,0,0,0,0,50,C6H14O2,118.099379688,72.06599999999999,14.111999999999995,0.0,31.998,6,14,0,2,0.60981925264013,0.11941510966693743,0.0,0.27076563769293266,2,1,0,1,test
"3,7,11,15-tetramethylhexadec-1-en-3-ol",C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,-4.7086538251,test,TOX5474,0,train,0,0,0,1,0,0,0,0,0,126,C20H40O,296.3079159,240.21999999999994,40.32,0.0,15.999,20,40,0,1,0.8100789440849264,0.13596862470029242,0.0,0.05395243121478121,1,1,1,3,test
carvedilol,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,-4.26,test,TOX25916,0,train,0,0,3,1,0,0,1,0,0,156,C24H26N2O4,406.189257312,288.264,26.207999999999984,28.014,63.996,24,26,2,4,0.7091679336354377,0.06447517971275477,0.06891818087885809,0.15743870577294936,5,3,0,1,test
benzyl benzoate,O=C(OCc1ccccc1)c1ccccc1,-4.1776244939,test,TOX9153,0,train,0,1,1,0,0,0,0,0,0,80,C14H12O2,212.083729624,168.15399999999997,12.095999999999997,0.0,31.998,14,12,0,2,0.792252459387132,0.05698993630093097,0.0,0.150757604311937,2,0,0,0,test
ethyl 2-phenylacetate,CCOC(=O)Cc1ccccc1,-2.1362024863,test,TOX24353,0,train,0,1,1,0,0,0,0,0,0,64,C10H12O2,164.083729624,120.10999999999997,12.095999999999997,0.0,31.998,10,12,0,2,0.7314681737351098,0.07366446615185986,0.0,0.19486736011303013,2,0,0,0,test
ethyl methacrylate,C=C(C)C(=O)OCC,-1.3251,test,TOX5308,0,train,0,1,1,0,0,0,0,0,0,46,C6H10O2,114.06807956,72.06599999999999,10.079999999999998,0.0,31.998,6,10,0,2,0.6313603868797308,0.08830950378469302,0.0,0.28033010933557617,2,0,0,0,test
"3-(2H-1,3-benzodioxol-5-yl)-2-methylpropanal",CC(C=O)Cc1ccc2c(c1)OCO2,-2.3134381403,test,TOX23908,0,train,0,1,2,0,0,0,0,0,0,74,C11H12O3,192.078644244,132.12099999999998,12.095999999999997,0.0,47.997,11,12,0,3,0.6873640837816184,0.06292985942751307,0.0,0.24970605679086855,3,0,0,1,test
"N-butyl-2,2,6,6-tetramethylpiperidin-4-amine",CCCCNC1CC(C)(C)NC(C)(C)C1,0.5746150304,test,TOX24926,0,train,0,0,0,0,0,0,2,0,0,90,C13H28N2,212.22524889599998,156.14299999999997,28.223999999999982,28.014,0.0,13,28,2,0,0.7352023015241476,0.1328932437459094,0.1319044547299429,0.0,2,2,0,0,test
"2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate",CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,-5.7715452251,test,TOX1356,0,train,0,1,2,0,0,0,0,0,0,194,C31H52O3,472.39164552399996,372.3410000000002,52.41600000000003,0.0,47.997,31,52,0,3,0.7875998933906426,0.11087373136980329,0.0,0.10152637523955367,3,0,1,3,test
biphenyl-2-amine,Nc1ccccc1-c1ccccc1,-2.8611137345,test,TOX10189,0,train,0,0,0,0,0,0,1,1,0,64,C12H11N,169.089149352,144.13199999999998,11.087999999999997,14.007,0.0,12,11,1,0,0.8517080607704443,0.06552145934159441,0.08277047988796114,0.0,1,1,0,0,test
ethyl 3-phenyloxirane-2-carboxylate,CCOC(=O)C1OC1c1ccccc1,-2.4096512377,test,TOX5886,0,train,0,1,2,0,0,0,0,0,0,74,C11H12O3,192.078644244,132.12099999999998,12.095999999999997,0.0,47.997,11,12,0,3,0.6873640837816183,0.06292985942751307,0.0,0.24970605679086852,3,0,0,2,test
"4,4-bis(dimethylamino)benzophenone",CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,-2.8267,test,TOX894,1,test,0,1,0,0,0,0,0,0,1,104,C17H20N2O,268.15756326,204.18699999999995,20.15999999999999,28.014,15.999,17,20,2,1,0.7608697272320762,0.07512296914592335,0.10438962587568938,0.05961767774631094,3,0,0,0,test
"1,6-dichlorohexane",ClCCCCCCCl,-3.4346473299,test,TOX24409,0,train,0,0,0,0,0,2,0,0,0,50,C6H12Cl2,154.031605744,72.06599999999999,12.095999999999997,0.0,0.0,6,12,0,0,0.46473805040369376,0.0780044883534965,0.0,0.0,0,0,0,0,test
Oxamyl,CNC(=O)ON=C(SC)C(=O)N(C)C,0.106,test,TOX1086,0,train,0,2,0,0,0,0,0,0,0,80,C7H13N3O3S,219.067762276,84.07699999999998,13.103999999999996,42.021,47.997,7,13,3,3,0.38344750212071177,0.05976302755557175,0.19164393932483834,0.21889850683644524,5,1,0,0,test
1-(2-aminoethyl)imidazolidin-2-one,NCCN1CCNC1=O,0.6335459397,test,TOX24706,0,train,0,1,0,0,0,0,1,1,0,52,C5H11N3O,129.090211972,60.05499999999999,11.087999999999997,42.021,15.999,5,11,3,1,0.46495513421026147,0.08584501753598166,0.3253331062301124,0.12386674202364456,2,2,0,0,test
4-methylphenol,Cc1ccc(O)cc1,-0.7015479053,test,TOX1869,0,test,0,0,0,1,0,0,0,0,0,42,C7H8O,108.057514876,84.07699999999998,8.064,0.0,15.999,7,8,0,1,0.7774828925466987,0.07457000184945442,0.0,0.14794710560384688,1,1,0,0,test
[tris(isopropenyloxy)vinyl]silane,C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C,0.6452233386,test,TOX24839,0,train,0,0,0,0,0,0,0,0,0,84,C11H18O3Si,226.10252096600001,132.12099999999998,18.14399999999999,0.0,47.997,11,18,0,3,0.5837073886228287,0.0801597540071041,0.0,0.21204958736105473,3,0,0,0,test
isothiocyanatomethane,CN=C=S,-0.9832225904,test,TOX7204,0,train,0,0,0,0,0,0,0,0,0,22,C2H3NS,72.998620096,24.022,3.024,14.007,0.0,2,3,1,0,0.3285284463894967,0.04135667396061269,0.19156181619256016,0.0,2,0,0,0,test
cyclopentanone,O=C1CCCC1,0.5536775573,test,TOX9154,0,test,0,1,0,0,0,0,0,0,1,34,C5H8O,84.057514876,60.05499999999999,8.064,0.0,15.999,5,8,0,1,0.7139375638983332,0.09586533203357188,0.0,0.1901971040680948,1,0,0,0,test
[disulfanediylbis(carbonothioylnitrilo)]tetramethane,CN(C)C(=S)SSC(=S)N(C)C,-4.1161961212,test,TOX1332,1,train,0,0,0,0,0,0,0,0,0,70,C6H12N2S4,239.988332384,72.06599999999999,12.095999999999997,28.014,0.0,6,12,2,0,0.2997205170434695,0.050306932175475355,0.1165094575036183,0.0,4,0,0,0,test
"methyl 2,4-dihydroxy-3,6-dimethylbenzoate",COC(=O)c1c(C)cc(O)c(C)c1O,-4.037430925,test,TOX21653,0,test,0,1,1,2,0,0,0,0,0,76,C10H12O4,196.073558864,120.10999999999997,12.095999999999997,0.0,63.996,10,12,0,4,0.6121752071844322,0.0616507476988002,0.0,0.32617404511676745,4,2,0,0,test
"2,4-d, isooctyl ester",CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,-7.0122,test,TOX444,0,train,0,1,2,0,0,2,0,0,0,118,C16H22Cl2O3,332.094599924,192.17599999999996,22.175999999999988,0.0,47.997,16,22,0,3,0.5766635159262425,0.06654363775487236,0.0,0.14402484583877212,3,0,1,1,test
desisopropylatrazine,CCNc1nc(N)nc(Cl)n1,-2.4135,test,TOX17495,0,train,0,0,0,0,0,1,2,1,0,60,C5H8ClN5,173.04682293599998,60.05499999999999,8.064,70.035,0.0,5,8,5,0,0.3459249915037987,0.046449739929841534,0.4034111527760977,0.0,5,2,0,0,test
"3-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}-2,2-bis({[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}methyl)propyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate",CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,-7.0710180803,test,TOX7633,0,train,0,4,4,4,0,0,0,0,0,472,C73H108O12,1176.784078896,876.8029999999994,108.86399999999986,0.0,191.98799999999997,73,108,0,12,0.7445329914108973,0.09244133468630454,0.0,0.16302567390279848,12,4,4,0,test
"1,3-dihydroxypropan-2-yl octanoate 2,3-dihydroxypropyl octanoate",CCCCCCCC(=O)OCC(O)CO,0.1794741305,test,TOX22006,0,train,0,1,1,2,0,0,0,0,0,90,C11H22O4,218.151809184,132.12099999999998,22.175999999999988,0.0,63.996,11,22,0,4,0.6052461599776447,0.10158823232994182,0.0,0.29316560769241345,4,2,0,1,test
2-(chloromethyl)oxirane,ClCC1CO1,-0.1473736792,test,TOX566,0,train,0,0,1,0,0,1,0,0,0,30,C3H5ClO,92.00289246,36.033,5.04,0.0,15.999,3,5,0,1,0.3894406917049446,0.05447176438800324,0.0,0.1729154282626317,1,0,0,1,test
ethinyl estradiol,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,-4.4192,test,TOX576,0,test,0,0,0,2,0,0,0,0,0,116,C20H24O2,296.177630008,240.21999999999994,24.191999999999986,0.0,31.998,20,24,0,2,0.8104314969130592,0.08161667959920374,0.0,0.10795182348773656,2,2,0,5,test
"1,8-Cineole",CC12CCC(CC1)C(C)(C)O2,-1.74,test,TOX616,0,train,0,0,1,0,0,0,0,0,0,64,C10H18O,154.135765196,120.10999999999997,18.14399999999999,0.0,15.999,10,18,0,1,0.7786558446189051,0.11762494084393815,0.0,0.1037192145371565,1,0,0,0,test
2-(butan-2-yl)cyclohexan-1-one,CCC(C)C1CCCCC1=O,-2.427057806,test,TOX21818,0,train,0,1,0,0,0,0,0,0,1,64,C10H18O,154.135765196,120.10999999999997,18.14399999999999,0.0,15.999,10,18,0,1,0.7786558446189051,0.11762494084393815,0.0,0.1037192145371565,1,0,0,2,test
2-hydroxypropyl acrylate,C=CC(=O)OCC(C)O,0.8856,test,TOX2143,0,train,0,1,1,1,0,0,0,0,0,52,C6H10O3,130.06299418,72.06599999999999,10.079999999999998,0.0,47.997,6,10,0,3,0.5537447269541964,0.07745326294921738,0.0,0.3688020100965861,3,1,0,1,test
"4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid",CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,-1.6926402974,test,TOX24999,0,valid,0,1,0,0,0,0,0,0,0,90,C10H10N2O4S,254.0361278,120.10999999999997,10.079999999999998,28.014,63.996,10,10,2,4,0.4723774614873341,0.03964336701184188,0.11017552415374392,0.25168818604065807,5,1,0,0,test
oxiran-2-ylmethyl 2-methylprop-2-enoate,C=C(C)C(=O)OCC1CO1,-0.4537890803,test,TOX5361,0,train,0,1,2,0,0,0,0,0,0,56,C7H10O3,142.06299418,84.07699999999998,10.079999999999998,0.0,47.997,7,10,0,3,0.5914501174782278,0.07090901416773358,0.0,0.33764086835403867,3,0,0,1,test
6'-methoxycinchonan-9-ol,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,-2.8121429703,test,TOX24280,0,test,0,0,1,1,0,0,0,0,0,126,C20H24N2O2,324.183778008,240.21999999999994,24.191999999999986,28.014,31.998,20,24,2,2,0.7404507681305942,0.07456908243533147,0.0863499617784134,0.09863018765566046,4,1,0,4,test
acenaphthene,c1cc2c3c(cccc3c1)CC2,-4.63,test,TOX1774,0,train,0,0,0,0,0,0,0,0,0,58,C12H10,154.07825032,144.13199999999998,10.079999999999998,0.0,0.0,12,10,0,0,0.9346354369309784,0.06536456306902189,0.0,0.0,0,0,0,0,test
lyral,CC(C)(O)CCCC1=CCC(C=O)CC1,-1.5376,test,TOX7970,0,train,0,1,0,1,0,0,0,0,0,86,C13H22O2,210.161979944,156.14299999999997,22.175999999999988,0.0,31.998,13,22,0,2,0.742417398498457,0.10544083454975105,0.0,0.15214176695179185,2,1,0,1,test
4-methoxyaniline,COc1ccc(N)cc1,-0.7480293677,test,TOX4532,0,train,0,0,1,0,0,0,1,1,0,48,C7H9NO,123.068413908,84.07699999999998,9.072,14.007,15.999,7,9,1,1,0.6826925419187203,0.07366326986318054,0.11373472453412367,0.1299094636839755,2,1,0,0,test
halofenozide,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,-4.4404,test,TOX12619,0,train,0,2,0,0,0,1,0,0,0,120,C18H19ClN2O2,330.113505528,216.19799999999995,19.15199999999999,28.014,31.998,18,19,2,2,0.6535314299532969,0.057893384520048934,0.08468177077822951,0.09672475552801413,2,1,0,0,test
(4-aminophenyl)sulfonylurea,NC(=O)NS(=O)(=O)c1ccc(N)cc1,-1.97,test,TOX26425,0,train,0,1,0,0,0,0,1,2,0,76,C7H9N3O3S,215.036462148,84.07699999999998,9.072,42.021,47.997,7,9,3,3,0.39063066244180744,0.04214947452540026,0.1952340243641804,0.22299915440869006,4,3,0,0,test
"busulfan;  busulphan;  1,4-di(methylsulfonyloxy)butane",CS(=O)(=O)OCCCCOS(C)(=O)=O,-2.27,test,TOX910,0,train,0,0,0,0,0,0,0,0,0,86,C6H14O6S2,246.023180168,72.06599999999999,14.111999999999995,0.0,95.994,6,14,0,6,0.29258726949404396,0.05729458478477989,0.0,0.3897347202260603,6,0,0,0,test
diethyl_phthalate,CCOC(=O)c1ccccc1C(=O)OCC,-2.35,test,TOX1780,0,valid,0,2,2,0,0,0,0,0,0,86,C12H14O4,222.089208928,144.13199999999998,14.111999999999995,0.0,63.996,12,14,0,4,0.6485421166306696,0.06349892008639307,0.0,0.28795896328293746,4,0,0,0,test
"1,2,4-tribromobenzene",Brc1ccc(Br)c(Br)c1,-4.808,test,TOX4346,0,train,0,0,0,0,0,3,0,0,0,48,C6H3Br3,311.778486396,72.06599999999999,3.024,0.0,0.0,6,3,0,0,0.22892484799969504,0.009606038081079536,0.0,0.0,0,0,0,0,test
pyraflufen-ethyl,CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,-5.6161,test,TOX14871,0,test,0,1,3,0,0,5,0,0,0,142,C15H13Cl2F3N2O4,412.020446916,180.16499999999996,13.103999999999996,28.014,63.996,15,13,2,4,0.4360458784207327,0.03171506780354276,0.06780112251590713,0.15488686501492085,6,0,0,0,test
fenpyroximate,Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1,-7.4604,test,TOX12550,0,test,0,1,2,0,0,0,0,0,0,162,C24H27N3O4,421.20015634399994,288.264,27.215999999999983,42.021,63.996,24,27,3,4,0.6839052235247223,0.0645698545897123,0.0996946597484679,0.15183026213709697,7,0,1,0,test
n-dodecylamine,CCCCCCCCCCCCN,-3.3759,test,TOX1984,0,train,0,0,0,0,0,0,1,1,0,80,C12H27N,185.21434986399998,144.13199999999998,27.215999999999983,14.007,0.0,12,27,1,0,0.7775997410374687,0.14683175528040782,0.0755685036821235,0.0,1,1,0,0,test
4-methyl-3-nitrobenzoic acid,Cc1ccc(C(=O)O)cc1[N+](=O)[O-],-2.8480980227,test,TOX5642,0,train,1,1,0,1,0,0,0,0,0,68,C8H7NO4,181.037507704,96.08799999999998,7.056,14.007,63.996,8,7,1,4,0.5304421271122347,0.03895179053475906,0.07732394132941754,0.3532821410235886,4,1,0,0,test
benzylamine,NCc1ccccc1,-1.53,test,TOX1839,0,train,0,0,0,0,0,0,1,1,0,42,C7H9N,107.073499288,84.07699999999998,9.072,14.007,0.0,7,9,1,0,0.7846224196498564,0.08466161484191274,0.13071596550823103,0.0,1,1,0,0,test
2-[(prop-2-en-1-yloxy)methyl]oxirane,C=CCOCC1CO1,0.049756882,test,TOX46,0,train,0,0,2,0,0,0,0,0,0,46,C6H10O2,114.06807956,72.06599999999999,10.079999999999998,0.0,31.998,6,10,0,2,0.6313603868797308,0.08830950378469302,0.0,0.28033010933557617,2,0,0,1,test
nonyl acetate,CCCCCCCCCOC(C)=O,-4.4708606495,test,TOX27123,0,train,0,1,1,0,0,0,0,0,0,78,C11H22O2,186.161979944,132.12099999999998,22.175999999999988,0.0,31.998,11,22,0,2,0.7092031455487264,0.11903701119192672,0.0,0.17175984325934676,2,0,0,0,test
carisoprodol,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,-2.9384,test,TOX4733,0,train,0,2,2,0,0,0,0,1,0,106,C12H24N2O4,260.173607248,144.13199999999998,24.191999999999986,28.014,63.996,12,24,2,4,0.5536426283159325,0.09292677867662305,0.10760791905782571,0.24582267394961857,4,2,0,1,test
ethyl benzoate,CCOC(=O)c1ccccc1,-2.3999022404,test,TOX18696,0,test,0,1,1,0,0,0,0,0,0,58,C9H10O2,150.06807956,108.09899999999998,10.079999999999998,0.0,31.998,9,10,0,2,0.719810623464312,0.06712079745899838,0.0,0.21306857907668952,2,0,0,0,test
"benzaldehyde, 3,4-dimethoxy-",COc1ccc(C=O)cc1OC,-1.4199,test,TOX6285,0,train,0,1,2,0,0,0,0,0,0,64,C9H10O3,166.06299418,108.09899999999998,10.079999999999998,0.0,47.997,9,10,0,3,0.6505090987868284,0.060658578856152515,0.0,0.2888323223570191,3,0,0,0,test
6-hydroxy-2-naphthoic acid,O=C(O)c1ccc2cc(O)ccc2c1,-3.2789428853,test,TOX9312,0,train,1,1,0,2,0,0,0,0,0,70,C11H8O3,188.047344116,132.12099999999998,8.064,0.0,47.997,11,8,0,3,0.7020915921820364,0.042852132510016905,0.0,0.25505627530794656,3,2,0,0,test
tetramethylsilane,C[Si](C)(C)C,-3.6533405182,test,TOX6423,0,test,0,0,0,0,0,0,0,0,0,32,C4H12Si,88.070826914,48.044,12.095999999999997,0.0,0.0,4,12,0,0,0.544556026568132,0.1371024414571668,0.0,0.0,0,0,0,0,test
3-trifluoromethyl-4-nitrophenol,O=[N+]([O-])c1ccc(O)cc1C(F)(F)F,-1.6172,test,TOX1788,0,test,0,0,0,1,0,3,0,0,0,76,C7H4F3NO3,207.014327648,84.07699999999998,4.032,14.007,47.997,7,4,1,3,0.4059592384612785,0.019468197598342892,0.06763170728174327,0.23174977185705944,3,1,0,0,test
lorazepam,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,-3.6036,test,TOX3225,0,test,0,1,0,1,0,2,0,0,0,106,C15H10Cl2N2O2,320.01193292,180.16499999999996,10.079999999999998,28.014,31.998,15,10,2,2,0.5609768248521777,0.03138593175428053,0.08722673533377132,0.09963165121760602,3,2,0,1,test
"2,4,5-trimethylaniline",Cc1cc(C)c(N)cc1C,-1.9549,test,TOX1398,0,train,0,0,0,0,0,0,1,1,0,54,C9H13N,135.104799416,108.09899999999998,13.103999999999996,14.007,0.0,9,13,1,0,0.7994896827157753,0.09691590858664297,0.10359440869758153,0.0,1,1,0,0,test
(2R)-heptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate (2S)-heptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,-5.7479695323,test,TOX21794,0,train,0,1,2,0,0,1,0,0,0,124,C18H22ClNO3,335.12882124400005,216.19799999999995,22.175999999999988,14.007,47.997,18,22,1,3,0.6437702296690893,0.06603321313398698,0.04170847837156188,0.14292009969300032,4,0,0,1,test
"1,4-dibromobenzene",Brc1ccc(Br)cc1,-4.0717,test,TOX4012,0,train,0,0,0,0,0,2,0,0,0,42,C6H4Br2,233.867974328,72.06599999999999,4.032,0.0,0.0,6,4,0,0,0.3054860834400142,0.0170915534153434,0.0,0.0,0,0,0,0,test
chlorothanonil,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,-5.6466,test,TOX319,1,train,0,0,0,0,0,4,0,0,0,70,C8Cl4N2,263.88155872,96.08799999999998,0.0,28.014,0.0,8,0,2,0,0.36134991012131734,0.0,0.10534984995148808,0.0,2,0,0,0,test
4-propylphenol,CCCc1ccc(O)cc1,-2.0276,test,TOX2100,0,train,0,0,0,1,0,0,0,0,0,54,C9H12O,136.088815004,108.09899999999998,12.095999999999997,0.0,15.999,9,12,0,1,0.7937133794440284,0.0888144852196132,0.0,0.11747213533635847,1,1,0,0,test
ethyl 2-methylpentanoate,CCCC(C)C(=O)OCC,-2.4896905423,test,TOX27198,0,train,0,1,1,0,0,0,0,0,0,60,C8H16O2,144.115029752,96.08799999999998,16.127999999999993,0.0,31.998,8,16,0,2,0.6662876003716699,0.11183380254344236,0.0,0.2218785970848878,2,0,0,1,test
"2,4,6-trichloroaniline",Nc1c(Cl)cc(Cl)cc1Cl,-3.6912,test,TOX1379,0,train,0,0,0,0,0,3,1,1,0,54,C6H4Cl3N,194.940932168,72.06599999999999,4.032,14.007,0.0,6,4,1,0,0.3668152944050818,0.02052284387979477,0.07129550451991204,0.0,1,1,0,0,test
"simazine;  2-chloro-4,6-di(ethylamino)-1,3,5-triazine",CCNc1nc(Cl)nc(NCC)n1,-4.55,test,TOX1268,0,test,0,0,0,0,0,1,2,0,0,72,C7H12ClN5,201.07812306399998,84.07699999999998,12.095999999999997,70.035,0.0,7,12,5,0,0.4169224589781861,0.05998185072968991,0.34729075031860396,0.0,5,2,0,0,test
"benzamide, 2-methyl-3,5-dinitro-",Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],-2.3525,test,TOX22521,0,test,0,1,0,0,0,0,0,1,0,84,C8H7N3O5,225.038570324,96.08799999999998,7.056,42.021,79.995,8,7,3,5,0.4267543080476105,0.03133771540238053,0.1866272872623912,0.35528068928761775,5,1,0,0,test
"1,11-undecanedicarboxylic acid;  tridecanedioic  acid;  brassylic  acid",O=C(O)CCCCCCCCCCCC(=O)O,-3.79,test,TOX1683,0,valid,2,2,0,2,0,0,0,0,0,100,C13H24O4,244.167459248,156.14299999999997,24.191999999999986,0.0,63.996,13,24,0,4,0.6390634016968785,0.09901322386434792,0.0,0.2619233744387737,4,2,0,0,test
1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,-4.63,test,TOX25348,0,train,0,0,0,0,0,1,0,0,0,144,C25H27ClN2,390.186276544,300.27500000000003,27.215999999999983,28.014,0.0,25,27,2,0,0.7680492533724848,0.06961361578481569,0.07165475575381496,0.0,2,0,1,1,test
cyclododecanone,O=C1CCCCCCCCCCC1,-3.8458299965,test,TOX7322,0,train,0,1,0,0,0,0,0,0,1,76,C12H22O,182.167065324,144.13199999999998,22.175999999999988,0.0,15.999,12,22,0,1,0.7906004706346986,0.12164096825684144,0.0,0.08775856110845993,1,0,0,0,test
4-cyclohexyl-4-methylpentan-2-one,CC(=O)CC(C)(C)C1CCCCC1,-3.5481536429,test,TOX27682,0,train,0,1,0,0,0,0,0,0,1,76,C12H22O,182.167065324,144.13199999999998,22.175999999999988,0.0,15.999,12,22,0,1,0.7906004706346987,0.12164096825684147,0.0,0.08775856110845995,1,0,0,0,test
Anethole,CC=Cc1ccc(OC)cc1,-3.13,test,TOX86,0,train,0,0,1,0,0,0,0,0,0,58,C10H12O,148.088815004,120.10999999999997,12.095999999999997,0.0,15.999,10,12,0,1,0.8104314969130595,0.0816166795992038,0.0,0.10795182348773659,1,0,0,0,test
"1,2,3-trihydroxybenzene",Oc1cccc(O)c1O,0.6043,test,TOX5983,0,test,0,0,0,3,0,0,0,0,0,48,C6H6O3,126.031694052,72.06599999999999,6.048,0.0,47.997,6,6,0,3,0.5714489616290411,0.04795775150462689,0.0,0.3805932868663321,3,3,0,0,test
2-ethylhexyl diphenyl phosphate,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,-5.2804,test,TOX5300,0,test,0,0,0,0,0,0,0,0,0,136,C20H27O4P,362.164695974,240.21999999999994,27.215999999999983,0.0,63.996,20,27,0,4,0.6628477453463792,0.0750980944024105,0.0,0.17658648035628546,4,0,1,1,test
"3,6-dichloropicolinic acid",O=C(O)c1nc(Cl)ccc1Cl,-1.3884,test,TOX9221,0,train,1,1,0,1,0,2,0,0,0,58,C6H3Cl2NO2,190.954083696,72.06599999999999,3.024,14.007,31.998,6,3,1,2,0.3753417950948171,0.01574991796917724,0.07295274503778625,0.16665538200321872,3,1,0,0,test
"(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol",Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,-8.520248661,test,TOX6339,0,train,0,0,1,1,0,0,0,0,0,178,C29H50O2,430.38108084,348.31900000000013,50.40000000000003,0.0,31.998,29,50,0,2,0.808695732929046,0.11701418797029137,0.0,0.07429007910066233,2,1,1,3,test
"1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione",COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,-7.060548154299999,test,TOX24829,0,train,0,2,1,0,0,0,0,0,2,120,C20H22O3,310.15689456399997,240.21999999999994,22.175999999999988,0.0,47.997,20,22,0,3,0.773922092315226,0.07144491016227811,0.0,0.15463299752249568,3,0,0,0,test
2-butanethiol,CCC(C)S,-1.8346,test,TOX21396,0,train,0,0,0,0,1,0,0,0,0,32,C4H10S,90.05032132,48.044,10.079999999999998,0.0,0.0,4,10,0,0,0.532691731990997,0.11176281447151046,0.0,0.0,1,1,0,1,test
"2,2'-dithiobisbenzothiazole",c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,-4.5218,test,TOX146,0,test,0,0,0,0,0,0,0,0,0,98,C14H8N2S4,331.957032256,168.15399999999997,8.064,28.014,0.0,14,8,2,0,0.5057263157894735,0.024252631578947366,0.08425263157894736,0.0,6,0,1,0,test
dipropylene glycol,CCC(O)OC(O)CC,0.8723,test,TOX5186,0,train,0,0,1,2,0,0,0,0,0,56,C6H14O3,134.094294308,72.06599999999999,14.111999999999995,0.0,47.997,6,14,0,3,0.5371045276690889,0.10517607602012295,0.0,0.3577193963107882,3,2,0,2,test
dimethyltin dichloride,C[Sn](C)(Cl)Cl,-1.0407,test,TOX7304,0,train,0,0,0,0,0,2,0,0,0,32,C2H6Cl2Sn,219.886850252,24.022,6.048,0.0,0.0,2,6,0,0,0.10934647930919898,0.027530076882109546,0.0,0.0,0,0,0,0,test
oxydiethylene bis(chloroformate),O=C(Cl)OCCOCCOC(=O)Cl,-4.8865490032,test,TOX6739,0,train,0,2,3,0,0,2,0,0,0,76,C6H8Cl2O5,229.974878716,72.06599999999999,8.064,0.0,79.995,6,8,0,5,0.31193216494756115,0.034904406767922926,0.0,0.3462522345486104,5,0,0,0,test
4-aminobutyric acid,NCCCC(=O)O,1.1006,test,TOX15106,0,train,1,1,0,1,0,0,1,1,0,42,C4H9NO2,103.063328528,48.044,9.072,14.007,31.998,4,9,1,2,0.4658992833661427,0.0879743214282251,0.13583072313107905,0.3102956720745533,3,2,0,0,test
"2-hydroxy-1,2-diphenylethan-1-one",O=C(c1ccccc1)C(O)c1ccccc1,-2.8497223519,test,TOX144,0,train,0,1,0,1,0,0,0,0,1,80,C14H12O2,212.083729624,168.15399999999997,12.095999999999997,0.0,31.998,14,12,0,2,0.792252459387132,0.05698993630093097,0.0,0.150757604311937,2,1,0,1,test
3-hydroxy-5-methylisoxazole,Cc1cc(=O)[nH]o1,-0.0666,test,TOX12622,0,train,0,0,0,0,0,0,0,0,0,38,C4H5NO2,99.0320284,48.044,5.04,14.007,31.998,4,5,1,2,0.48485704770458876,0.05086336525749579,0.1413577692781237,0.32292181775979173,2,1,0,0,test
"terbutylazine;  2-tert-butylamino-4-chloro-6-ethylamino-1,3,5-triazine",CCNc1nc(Cl)nc(NC(C)(C)C)n1,-4.43,test,TOX7608,0,train,0,0,0,0,0,1,2,0,0,84,C9H16ClN5,229.10942319199998,108.09899999999998,16.127999999999993,70.035,0.0,9,16,5,0,0.470578760638182,0.07020873691313145,0.3048777833402259,0.0,5,2,0,0,test
"2,4-dimethylaniline",Cc1ccc(N)c(C)c1,-1.3352536727,test,TOX1448,0,train,0,0,0,0,0,0,1,1,0,48,C8H11N,121.08914935199999,96.08799999999998,11.087999999999997,14.007,0.0,8,11,1,0,0.7929164981886896,0.09149798239026924,0.1155855194210409,0.0,1,1,0,0,test
flamprop-isopropyl,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,-4.3056,test,TOX21977,0,train,0,2,1,0,0,2,0,0,0,132,C19H19ClFNO3,363.103749368,228.20899999999995,19.15199999999999,14.007,47.997,19,19,1,3,0.6272648811487124,0.052641994854541824,0.038500230885942344,0.13192657827033444,3,0,0,1,test
"1,4-diazabicyclo(2,2,2)octane  (dabco)",C1CN2CCN1CC2,0.6033,test,TOX2016,0,train,0,0,0,0,0,0,0,0,0,46,C6H12N2,112.10004838399999,72.06599999999999,12.095999999999997,28.014,0.0,6,12,2,0,0.6424368848951646,0.10783055198973039,0.24973256311510483,0.0,2,0,0,0,test
valeric acid,CCCCC(=O)O,-0.490652149,test,TOX1655,0,train,1,1,0,1,0,0,0,0,0,42,C5H10O2,102.06807956,60.05499999999999,10.079999999999998,0.0,31.998,5,10,0,2,0.588007793759118,0.09869483908237299,0.0,0.3132973671585091,2,1,0,0,test
"5-pyrimidinemethanol, .alpha.-(2-chlorophenyl)-.",OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,-4.083,test,TOX22220,0,test,0,0,0,1,0,2,0,0,0,110,C17H12ClFN2O,314.06221890399996,204.18699999999995,12.095999999999997,28.014,15.999,17,12,2,1,0.6487337448808087,0.03843086669610828,0.08900481974411191,0.05083130260177221,3,1,0,1,test
temafloxacin,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,-3.8,test,TOX24132,0,train,1,1,0,1,0,3,1,0,0,156,C21H18F3N3O3,417.13002609600005,252.23099999999994,18.14399999999999,42.021,47.997,21,18,3,3,0.6043096694434659,0.04347044828899795,0.10067635072486684,0.11499399837560824,6,2,0,1,test
o-nitrobenzaldehyde,O=Cc1ccccc1[N+](=O)[O-],-1.8138,test,TOX2060,0,train,0,1,0,0,0,0,0,0,0,56,C7H5NO3,151.02694302,84.07699999999998,5.04,14.007,47.997,7,5,1,3,0.5563555032060401,0.033350758663587464,0.09268731678588682,0.3176064213444856,3,0,0,0,test
"2-diethylamino-N-(2,6-dimethylphenyl)acetamide",CCN(CC)CC(=O)Nc1c(C)cccc1C,-1.78,test,TOX25166,0,train,0,1,0,0,0,0,0,0,0,94,C14H22N2O,234.173213324,168.15399999999997,22.175999999999988,28.014,15.999,14,22,2,1,0.7175550368476975,0.09463052022036071,0.11954272156625118,0.06827172136569047,2,1,0,0,test
"dipropyl benzene-1,2-dicarboxylate",CCCOC(=O)c1ccccc1C(=O)OCCC,-3.82,test,TOX11133,0,train,0,2,2,0,0,0,0,0,0,98,C14H18O4,250.120509056,168.15399999999997,18.14399999999999,0.0,63.996,14,18,0,4,0.6718259327031412,0.07249075087696867,0.0,0.2556833164198903,4,0,0,0,test
"1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione",O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,-1.495423095,test,TOX6262,1,train,0,0,3,0,0,0,0,0,0,114,C12H15N3O6,297.0960852,144.13199999999998,15.119999999999994,42.021,95.994,12,15,3,6,0.4848570477045887,0.05086336525749577,0.1413577692781237,0.32292181775979173,9,0,0,3,test
"4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one",CC(=O)/C=C/C1=C(C)CCCC1(C)C,-3.0798638184,test,TOX1769,0,valid,0,1,0,0,0,0,0,0,1,78,C13H20O,192.15141526,156.14299999999997,20.15999999999999,0.0,15.999,13,20,0,1,0.8119676342419736,0.1048351031190523,0.0,0.08319726263897413,1,0,0,0,test
chlormephos,CCOP(=S)(OCC)SCCl,-3.5924,test,TOX17511,0,test,0,0,0,0,0,1,0,0,0,68,C5H12ClO2PS2,233.97048593399998,60.05499999999999,12.095999999999997,0.0,31.998,5,12,0,2,0.2558689446551063,0.05153593796600059,0.0,0.1363299390737506,4,0,0,0,test
disopyramide,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,-1.7,test,TOX25536,0,train,0,1,0,0,0,0,0,1,0,134,C21H29N3O,339.231062548,252.23099999999994,29.23199999999998,42.021,15.999,21,29,3,1,0.7429856576028839,0.08610740449448123,0.12377939396081684,0.047127543941817396,3,1,0,1,test
bromacil,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,-2.5057,test,TOX2020,0,train,0,0,0,0,0,1,0,0,0,78,C9H13BrN2O2,260.016039756,108.09899999999998,13.103999999999996,28.014,31.998,9,13,2,2,0.4139836626212569,0.050184015716971946,0.10728441821544966,0.12254182958727632,3,1,0,1,test
anabasine,c1cncc([C@@H]2CCCCN2)c1,0.7898,test,TOX21607,0,test,0,0,0,0,0,0,1,0,0,64,C10H14N2,162.115698448,120.10999999999997,14.111999999999995,28.014,0.0,10,14,2,0,0.7403412312926845,0.08698439310633888,0.17267437560097634,0.0,2,1,0,1,test
"6-chloro-N'-ethyl-N-propan-2-yl-1,3,5-triazine-2,4-diamine",CCNc1nc(Cl)nc(NC(C)C)n1,-3.76,test,TOX112,0,train,0,0,0,0,0,1,2,0,0,78,C8H14ClN5,215.09377312799998,96.08799999999998,14.111999999999995,70.035,0.0,8,14,5,0,0.4454953451281479,0.0654278402136419,0.3247051296316902,0.0,5,2,0,0,test
zinc bis(dimethyldithiocarbamate),CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],-5.4987140306,test,TOX1464,1,train,0,0,0,0,0,0,0,0,0,72,C6H12N2S4Zn,303.917474584,72.06599999999999,12.095999999999997,28.014,0.0,6,12,2,0,0.2356376334874474,0.039550867464049115,0.09159871041153043,0.0,4,0,0,0,test
"(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate",CC(=O)OC/C=C(/C)CCC=C(C)C,-3.7549532157,test,TOX27068,0,train,0,1,1,0,0,0,0,0,0,80,C12H20O2,196.14632988,144.13199999999998,20.15999999999999,0.0,31.998,12,20,0,2,0.7342809108971419,0.10270518110958271,0.0,0.16301390799327528,2,0,0,0,test
n4-acetylsulfanilamide,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,-1.6066,test,TOX21529,0,train,0,1,0,0,0,0,1,1,0,76,C8H10N2O3S,214.04121318,96.08799999999998,10.079999999999998,28.014,47.997,8,10,2,3,0.4484937875152861,0.04704871969605033,0.13075623348860657,0.22402751976699684,3,2,0,0,test
diniconazole,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,-4.9115,test,TOX20363,0,test,0,0,0,1,0,2,0,0,0,112,C15H17Cl2N3O,325.07486752400007,180.16499999999996,17.135999999999992,42.021,15.999,15,17,3,1,0.5522688189512209,0.05252784104319995,0.12880908079343523,0.049042537864738354,4,1,0,1,test
azodrin,CNC(=O)/C=C(\C)OP(=O)(OC)OC,0.6514,test,TOX14816,0,train,0,1,0,0,0,0,0,0,0,82,C7H14NO5P,223.060959178,84.07699999999998,14.111999999999995,14.007,79.995,7,14,1,5,0.3767481459906347,0.0632357224475164,0.06276521856025812,0.3584567472497928,5,1,0,0,test
"N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide",COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,-2.9792447784,test,TOX9265,0,valid,0,2,2,0,0,1,0,0,1,98,C12H14ClNO4,271.06113560800003,144.13199999999998,14.111999999999995,14.007,63.996,12,14,1,4,0.5304821494295178,0.051939639308060344,0.05155318365844682,0.23553919764446082,4,1,0,0,test
"2,3-dihydroxypropyl tetradecanoate",CCCCCCCCCCCCCC(=O)OCC(O)CO,-7.397875398099999,test,TOX22005,0,train,0,1,1,2,0,0,0,0,0,126,C17H34O4,302.245709568,204.18699999999995,34.271999999999984,0.0,63.996,17,34,0,4,0.6750987750243836,0.11331272420690677,0.0,0.21158850076870941,4,2,0,1,test
moricizine,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,-3.9,test,TOX27766,0,train,0,2,2,0,0,0,0,0,0,158,C22H25N3O4S,427.15657727999996,264.24199999999996,25.199999999999985,42.021,63.996,22,25,3,4,0.6180723511552509,0.058943783535972016,0.0982887590462334,0.14968914171301856,6,1,0,0,test
"5,5-diethyl-4,6-dioxo-1H-pyrimidin-2-olate",CCC1(CC)C(=O)N=C([O-])NC1=O,-0.07,test,TOX128,0,train,0,2,0,0,0,0,0,0,0,72,C8H11N2O3-,183.07751579191,96.08799999999998,11.087999999999997,28.014,47.997,8,11,2,3,0.5245350379666679,0.06052831259860142,0.15292569887601196,0.2620109505587187,3,1,0,0,test
"1,3-dioxalane",C1COCO1,1.1303,test,TOX7284,0,valid,0,0,2,0,0,0,0,0,0,30,C3H6O2,74.036779432,36.033,6.048,0.0,31.998,3,6,0,2,0.48641315352529063,0.08164257076904387,0.0,0.4319442757056656,2,0,0,0,test
4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine,CC1CC(CC2CCC(N)C(C)C2)CCC1N,-1.8210383613,test,TOX9670,0,train,0,0,0,0,0,0,2,2,0,100,C15H30N2,238.24089895999998,180.16499999999996,30.23999999999998,28.014,0.0,15,30,2,0,0.7556654461263573,0.126835529047601,0.11749902482604156,0.0,2,2,0,6,test
N-phenylnaphthalen-2-amine,c1ccc(Nc2ccc3ccccc3c2)cc1,-5.4959148461,test,TOX1131,1,train,0,0,0,0,0,0,1,0,0,82,C16H13N,219.104799416,192.17599999999996,13.103999999999996,14.007,0.0,16,13,1,0,0.8763675001254062,0.05975730435456728,0.06387519552002627,0.0,1,1,0,0,test
theobromine,Cn1cnc2c1c(=O)[nH]c(=O)n2C,-2.7372,test,TOX6132,0,train,0,0,0,0,0,0,0,0,0,68,C7H8N4O2,180.064725496,84.07699999999998,8.064,56.028,31.998,7,8,4,2,0.4666614862877219,0.04475847408237913,0.31097814805153,0.177601891578369,5,1,0,0,test
"1,2,3-benzenetricarboxylic acid",O=C(O)c1cccc(C(=O)O)c1C(=O)O,-0.8370000000000001,test,TOX1486,0,valid,3,3,0,3,0,0,0,0,0,78,C9H6O6,210.01643791200001,108.09899999999998,6.048,0.0,95.994,9,6,0,6,0.514411752109298,0.028780675831941417,0.0,0.4568075720587606,6,3,0,0,test
prop-2-en-1-yl 2-methylprop-2-enoate,C=CCOC(=O)C(=C)C,-1.7584817871,test,TOX1816,0,test,0,1,1,0,0,0,0,0,0,50,C7H10O2,126.06807956,84.07699999999998,10.079999999999998,0.0,31.998,7,10,0,2,0.6664579287384566,0.07990170821608339,0.0,0.25364036304546,2,0,0,0,test
meloxicam,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,-1.92,test,TOX803,0,valid,0,1,0,1,0,0,0,0,0,120,C14H13N3O4S2,351.034747896,168.15399999999997,13.103999999999996,42.021,63.996,14,13,3,4,0.47851364080032077,0.03728988159096663,0.11957861067872476,0.1821125810665065,6,2,0,0,test
2-methoxy-2-methylpropane,COC(C)(C)C,-0.3235268543,test,TOX833,0,test,0,0,1,0,0,0,0,0,0,38,C5H12O,88.088815004,60.05499999999999,12.095999999999997,0.0,15.999,5,12,0,1,0.6812819058423142,0.13722064662507089,0.0,0.18149744753261488,1,0,0,0,test
"(-)-(r)-1,2-bis(2,6-dioxopiperazin-4-yl)propane;  nsc-129943;  icrf 159;  razoxane (+/-)",CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,-1.27,test,TOX733,0,test,0,4,0,0,0,0,0,0,0,104,C11H16N4O4,268.117154992,132.12099999999998,16.127999999999993,56.028,63.996,11,16,4,4,0.4924871306467665,0.060117865010642126,0.2088469581359287,0.23854804620666265,6,2,0,1,test
thioimidodicarbonic diamide,NC(=S)NC(N)=S,-1.6996,test,TOX14968,0,train,0,0,0,0,0,0,3,2,0,40,C2H5N3S2,134.99248916,24.022,5.04,42.021,0.0,2,5,3,0,0.17765517649407986,0.03727341976230799,0.3107671372682429,0.0,2,3,0,0,test
1-bromooctane,CCCCCCCCBr,-5.0631,test,TOX1938,0,train,0,0,0,0,0,1,0,0,0,56,C8H17Br,192.051362644,96.08799999999998,17.135999999999992,0.0,0.0,8,17,0,0,0.4975353133673004,0.08872871877718401,0.0,0.0,0,0,0,0,test
N'-acetylacetohydrazide,CC(=O)NNC(C)=O,0.3286681761,test,TOX390,0,train,0,2,0,0,0,0,0,0,0,46,C4H8N2O2,116.058577496,48.044,8.064,28.014,31.998,4,8,2,2,0.4137444023424044,0.06944540130899071,0.24125043058904583,0.2755597657595591,2,2,0,0,test
2-tert-butylphenol,CC(C)(C)c1ccccc1O,-2.1899589144,test,TOX6525,0,train,0,0,0,1,0,0,0,0,0,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.7995553218258432,0.0939415927200591,0.0,0.10650308545409765,1,1,0,0,test
siduron,CC1CCCCC1NC(=O)Nc1ccccc1,-4.1108,test,TOX12474,0,train,0,1,0,0,0,0,0,0,0,92,C14H20N2O,232.15756326,168.15399999999997,20.15999999999999,28.014,15.999,14,20,2,1,0.7237815664989431,0.08677424492202795,0.12058004450623473,0.06886414407279394,1,2,0,2,test
2-methylheptyl 3-sulfanylpropanoate,CC(C)CCCCCOC(=O)CCS,-4.4543816995,test,TOX24911,0,train,0,1,1,0,1,0,0,0,0,84,C11H22O2S,218.134050944,132.12099999999998,22.175999999999988,0.0,31.998,11,22,0,2,0.6050549088211318,0.1015561315613522,0.0,0.1465364852859014,3,1,0,0,test
ethyl decanoate,CCCCCCCCCC(=O)OCC,-4.1006,test,TOX24363,0,valid,0,1,1,0,0,0,0,0,0,84,C12H24O2,200.177630008,144.13199999999998,24.191999999999986,0.0,31.998,12,24,0,2,0.7195016024201036,0.1207655674364273,0.0,0.15973283014346903,2,0,0,0,test
"3,7-dimethylocta-1,6-diene",C=CC(C)CCC=C(C)C,-5.9645864462,test,TOX9234,0,valid,0,0,0,0,0,0,0,0,0,58,C10H18,138.140850576,120.10999999999997,18.14399999999999,0.0,0.0,10,18,0,0,0.8687632907546977,0.13123670924530206,0.0,0.0,0,0,0,1,test
ipronidazole,CC(C)c1ncc([N+](=O)[O-])n1C,-1.26,test,TOX26839,0,test,0,0,0,0,0,0,0,0,0,66,C7H11N3O2,169.085126592,84.07699999999998,11.087999999999997,42.021,31.998,7,11,3,2,0.4969559769245318,0.06553811235104973,0.24837455078494422,0.1891313599394742,4,0,0,0,test
tebufenozide,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,-5.6281,test,TOX14948,0,train,0,2,0,0,0,0,0,0,0,138,C22H28N2O2,352.215078136,264.24199999999996,28.223999999999982,28.014,31.998,22,28,2,2,0.7496694829180826,0.08007308257536634,0.07947730071096634,0.09078013379558439,2,1,0,0,test
2-methylpropan-2-amine,CC(C)(C)N,1.1358509819,test,TOX4681,0,train,0,0,0,0,0,0,1,1,0,32,C4H11N,73.08914935199999,48.044,11.087999999999997,14.007,0.0,4,11,1,0,0.6568862029833603,0.15160174462325157,0.1915120523933879,0.0,1,1,0,0,test
"phloroglucinol;  1,3,5-benzenetriol;  1,3,5-trihydroxybenzene",Oc1cc(O)cc(O)c1,-1.05,test,TOX26586,0,train,0,0,0,3,0,0,0,0,0,48,C6H6O3,126.031694052,72.06599999999999,6.048,0.0,47.997,6,6,0,3,0.5714489616290411,0.04795775150462689,0.0,0.38059328686633215,3,3,0,0,test
dimethyl carbonate,COC(=O)OC,0.1852603514,test,TOX9192,0,train,0,1,2,0,0,0,0,0,0,36,C3H6O3,90.031694052,36.033,6.048,0.0,47.997,3,6,0,3,0.4000199826816759,0.06714181043095983,0.0,0.5328382068873643,3,0,0,0,test
4-[(2-methylprop-2-enoyl)oxy]butyl 2-methylprop-2-enoate,C=C(C)C(=O)OCCCCOC(=O)C(=C)C,-2.969024542,test,TOX24870,0,train,0,2,2,0,0,0,0,0,0,90,C12H18O4,226.120509056,144.13199999999998,18.14399999999999,0.0,63.996,12,18,0,4,0.6369855748833263,0.08018667798048365,0.0,0.2828277471361902,4,0,0,0,test
"1,3-butanedione, 1-phenyl-",CC(=O)CC(=O)c1ccccc1,-2.6268,test,TOX1803,0,train,0,2,0,0,0,0,0,0,2,62,C10H10O2,162.06807956,120.10999999999997,10.079999999999998,0.0,31.998,10,10,0,2,0.740560337386243,0.062150097417811426,0.0,0.19728956519594545,2,0,0,0,test
pent-2-enenitrile,CC/C=C\C#N,-0.8598992117,test,TOX7884,0,train,0,0,0,0,0,0,0,0,0,32,C5H7N,81.057849224,60.05499999999999,7.056,14.007,0.0,5,7,1,0,0.7403412312926846,0.0869843931063389,0.17267437560097634,0.0,1,0,0,0,test
"1,3-diphenyl-1-triazene",c1ccc(N=NNc2ccccc2)cc1,-2.596,test,TOX4934,0,valid,0,0,0,0,0,0,1,0,0,74,C12H11N3,197.095297352,144.13199999999998,11.087999999999997,42.021,0.0,12,11,3,0,0.73074056610948,0.056215492722101364,0.2130439411684183,0.0,2,1,0,0,test
diethyl succinate,CCOC(=O)CCC(=O)OCC,-0.96,test,TOX18732,0,train,0,2,2,0,0,0,0,0,0,70,C8H14O4,174.089208928,96.08799999999998,14.111999999999995,0.0,63.996,8,14,0,4,0.5516085329169441,0.08101219316172585,0.0,0.3673792739213301,4,0,0,0,test
(-)-carveol;  5-isopropenyl-2-methyl-2-cyclohexen-1-ol,C=C(C)C1CC=C(C)C(O)C1,-1.72,test,TOX4736,0,train,0,0,0,1,0,0,0,0,0,62,C10H16O,152.120115132,120.10999999999997,16.127999999999993,0.0,15.999,10,16,0,1,0.7889672024540683,0.10594008026957964,0.0,0.10509271727635203,1,1,0,2,test
"2,4-dimethyl-1-nitrobenzene",Cc1ccc([N+](=O)[O-])c(C)c1,-3.0555996074,test,TOX5135,0,train,0,0,0,0,0,0,0,0,0,58,C8H9NO2,151.063328528,96.08799999999998,9.072,14.007,31.998,8,9,1,2,0.635649786656964,0.06001389210465384,0.09266033804121324,0.21167598319716863,2,0,0,0,test
2-aminobenzamide,NC(=O)c1ccccc1N,-0.9139223167,test,TOX1789,0,train,0,1,0,0,0,0,1,2,0,52,C7H8N2O,136.063662876,84.07699999999998,8.064,28.014,15.999,7,8,2,1,0.6175139915096143,0.05922705172084554,0.2057523098843957,0.11750664688514482,2,2,0,0,test
ethyl oxalate,CCOC(=O)C(=O)OCC,-0.6085,test,TOX24472,0,test,0,2,2,0,0,0,0,0,0,58,C6H10O4,146.0579088,72.06599999999999,10.079999999999998,0.0,63.996,6,10,0,4,0.4931231268218582,0.06897401157778052,0.0,0.4379028616003614,4,0,0,0,test
nonanoic acid,CCCCCCCCC(=O)O,-2.7221977641,test,TOX1641,0,test,1,1,0,1,0,0,0,0,0,66,C9H18O2,158.130679816,108.09899999999998,18.14399999999999,0.0,31.998,9,18,0,2,0.6831288983259709,0.11466054941513255,0.0,0.20221055225889623,2,1,0,0,test
hippuric  acid;  n-benzoylglycine,O=C(O)CNC(=O)c1ccccc1,-1.69,test,TOX26073,0,train,1,2,0,1,0,0,0,0,0,68,C9H9NO3,179.058243148,108.09899999999998,9.072,14.007,47.997,9,9,1,3,0.6033151946421095,0.05063206362494767,0.07817496860611134,0.2678777731268313,3,2,0,0,test
trimethyleneoxide,C1COC1,1.236,test,TOX5969,0,train,0,0,1,0,0,0,0,0,0,24,C3H6O,58.041864812,36.033,6.048,0.0,15.999,3,6,0,1,0.6204028925619836,0.1041322314049587,0.0,0.2754648760330579,1,0,0,0,test
"2,3-dichloronitrobenzene",O=[N+]([O-])c1cccc(Cl)c1Cl,-3.4881,test,TOX4997,0,train,0,0,0,0,0,2,0,0,0,58,C6H3Cl2NO2,190.954083696,72.06599999999999,3.024,14.007,31.998,6,3,1,2,0.3753417950948172,0.015749917969177248,0.07295274503778627,0.16665538200321875,2,0,0,0,test
undecanedioic acid,O=C(O)CCCCCCCCCC(=O)O,-1.6274,test,TOX24862,0,train,2,2,0,2,0,0,0,0,0,88,C11H20O4,216.13615912,132.12099999999998,20.15999999999999,0.0,63.996,11,20,0,4,0.610887889142165,0.09321379527180418,0.0,0.29589831558603097,4,2,0,0,test
suprofen;  2-[4-(2-thienylcarbonyl)phenyl]propanoic acid,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,-2.0,test,TOX25469,0,train,1,2,0,1,0,0,0,0,1,92,C14H12O3S,260.050715244,168.15399999999997,12.095999999999997,0.0,47.997,14,12,0,3,0.6459660256459506,0.04646695913396897,0.0,0.18438117043263139,4,1,0,1,test
2-[(2-hydroxyethyl)(methyl)amino]ethan-1-ol,CN(CCO)CCO,0.9238549272,test,TOX5591,0,train,0,0,0,2,0,0,0,0,0,50,C5H13NO2,119.094628656,60.05499999999999,13.103999999999996,14.007,31.998,5,13,1,2,0.5039693195931657,0.10996609714343256,0.11754388909402169,0.26852069416938007,3,2,0,0,test
isobutyricacid,CC(C)C(=O)O,0.2777,test,TOX1636,0,train,1,1,0,1,0,0,0,0,0,36,C4H8O2,88.052429496,48.044,8.064,0.0,31.998,4,8,0,2,0.5452977095771004,0.09152611626903959,0.0,0.3631761741538602,2,1,0,0,test
"5-fluoro-1-(oxolan-2-yl)pyrimidine-2,4-dione",O=c1[nH]c(=O)n(C2CCCO2)cc1F,-1.01,test,TOX1305,0,train,0,0,1,0,0,1,0,0,0,76,C8H9FN2O3,200.059720368,96.08799999999998,9.072,28.014,47.997,8,9,2,3,0.48003437095654167,0.0453217031608291,0.1399517407790417,0.23978238388561668,4,1,0,1,test
n-nitrosopiperidine,O=NN1CCCCC1,-0.1738,test,TOX1060,0,valid,0,0,0,0,0,0,0,0,0,46,C5H10N2O,114.07931294,60.05499999999999,10.079999999999998,28.014,15.999,5,10,2,1,0.5261152188387005,0.08830640922311384,0.24541822896590387,0.1401601429722816,2,0,0,0,test
Methoxyfenozide,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,-5.5664,test,TOX12628,0,train,0,2,1,0,0,0,0,0,0,144,C22H28N2O3,368.209992756,264.24199999999996,28.223999999999982,28.014,47.997,22,28,2,3,0.7171193860132379,0.07659636829435751,0.07602645483978644,0.13025779085261763,3,1,0,0,test
lithocholic acid,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,-6.0,test,TOX779,0,train,1,1,0,2,0,0,0,0,0,154,C24H40O3,376.29774513999996,288.264,40.32,0.0,47.997,24,40,0,3,0.7654767500219073,0.10706859878751179,0.0,0.12745465119058044,3,2,1,9,test
tricyclazole,Cc1cccc2sc3nncn3c12,-2.0729,test,TOX17478,0,train,0,0,0,0,0,0,0,0,0,64,C9H7N3S,189.036068224,108.09899999999998,7.056,42.021,0.0,9,7,3,0,0.5712179578636989,0.03728539496837399,0.22204784324915583,0.0,4,0,0,0,test
triallylamine,C=CCN(CC=C)CC=C,-1.7395,test,TOX6174,0,train,0,0,0,0,0,0,0,0,0,56,C9H15N,137.12044948,108.09899999999998,15.119999999999994,14.007,0.0,9,15,1,0,0.7877443050150846,0.11018320143413053,0.10207249355078486,0.0,1,0,0,0,test
tetracycline,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,-2.93,test,TOX3645,0,train,0,3,0,5,0,0,0,1,2,170,C22H24N2O8,444.15326572799995,264.24199999999996,24.191999999999986,28.014,127.99199999999999,22,24,2,8,0.5945504455044547,0.0544325443254432,0.06303213032130318,0.28798487984879834,9,6,0,5,test
"thymidine, 3'-azido-3'-deoxy-",Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,-1.1221,test,TOX127,0,train,0,0,1,1,0,0,0,0,0,102,C10H13N5O4,267.096753896,120.10999999999997,13.103999999999996,70.035,63.996,10,13,5,4,0.44943778181069793,0.049033658253662356,0.2620629010832756,0.23946565885236393,6,2,0,3,test
12-hydroxyoctadecanoic acid,CCCCCCC(O)CCCCCCCCCCC(=O)O,-5.4883700889,test,TOX6725,0,train,1,1,0,2,0,0,0,0,0,126,C18H36O3,300.26644501199996,216.19799999999995,36.28799999999999,0.0,47.997,18,36,0,3,0.7195016024201037,0.12076556743642736,0.0,0.15973283014346906,3,2,1,1,test
4-ethylmorpholine,CCN1CCOCC1,0.9386,test,TOX5312,0,train,0,0,1,0,0,0,0,0,0,48,C6H13NO,115.099714036,72.06599999999999,13.103999999999996,14.007,15.999,6,13,1,1,0.6257032715148988,0.11377370285476136,0.12161387789122734,0.1389091477391123,2,0,0,0,test
Risocaine,CCCOC(=O)c1ccc(N)cc1,-2.452,test,TOX26299,0,train,0,1,1,0,0,0,1,1,0,70,C10H13NO2,179.094628656,120.10999999999997,13.103999999999996,14.007,31.998,10,13,1,2,0.6701856387994576,0.07311724761325528,0.07815577589429694,0.1785413376929902,3,1,0,0,test
"2-ethyl-1,3-hexandiol",CCCC(O)C(CC)CO,-0.5418,test,TOX5292,0,test,0,0,0,2,0,0,0,0,0,62,C8H18O2,146.130679816,96.08799999999998,18.14399999999999,0.0,31.998,8,18,0,2,0.65710182589072,0.12407850646242216,0.0,0.2188196676468577,2,2,0,2,test
Methylparaben,COC(=O)c1ccc(O)cc1,-1.827,test,TOX2529,0,train,0,1,1,1,0,0,0,0,0,58,C8H8O3,152.047344116,96.08799999999998,8.064,0.0,47.997,8,8,0,3,0.6315388204983272,0.053000676967972185,0.0,0.3154605025337005,3,1,0,0,test
"1,5-dimethyl-1-vinylhex-4-en-1-yl formate",C=CC(C)(CCC=C(C)C)OC=O,-4.0405904263,test,TOX27642,0,train,0,1,1,0,0,0,0,0,0,74,C11H18O2,182.130679816,132.12099999999998,18.14399999999999,0.0,31.998,11,18,0,2,0.724892051595771,0.09954845470556281,0.0,0.17555949369866625,2,0,0,1,test
4-aminopyridine,Nc1ccncc1,-0.0529,test,TOX3870,0,train,0,0,0,0,0,0,1,1,0,36,C5H6N2,94.053098192,60.05499999999999,6.048,28.014,0.0,5,6,2,0,0.6380887618602378,0.06426044179053732,0.2976507963492249,0.0,2,1,0,0,test
"1,3-diphenylthiourea",S=C(Nc1ccccc1)Nc1ccccc1,-3.9716884266,test,TOX6139,0,train,0,0,0,0,0,0,2,0,0,80,C13H12N2S,228.072119384,156.14299999999997,12.095999999999997,28.014,0.0,13,12,2,0,0.6838778906797476,0.05297827610371406,0.12269621583742114,0.0,1,2,0,0,test
praziquantel,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,-2.8927,test,TOX1182,0,train,0,2,0,0,0,0,0,0,0,122,C19H24N2O2,312.183778008,228.20899999999995,24.191999999999986,28.014,31.998,19,24,2,2,0.7304721634503042,0.07743595817075467,0.08966976406231493,0.10242211431662573,2,0,0,1,test
"1,3-bis(prop-1-en-2-yl)benzene",C=C(C)c1cccc(C(=C)C)c1,-4.4511392252,test,TOX7546,0,train,0,0,0,0,0,0,0,0,0,62,C12H14,158.109550448,144.13199999999998,14.111999999999995,0.0,0.0,12,14,0,0,0.9108212633654358,0.08917873663456434,0.0,0.0,0,0,0,0,test
aconitine,CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1,-3.3187,test,TOX26319,0,train,0,2,6,3,0,0,0,0,0,254,C34H47NO11,645.3149113239999,408.37400000000025,47.37600000000002,14.007,175.98899999999998,34,47,1,11,0.632406549943786,0.07336630811495541,0.021691191273348953,0.2725359506679095,12,3,3,15,test
"sulfisomidine;  2,6-dimethyl-4-sulfapyrimidine",Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,-2.3,test,TOX26390,0,valid,0,0,0,0,0,0,2,1,0,100,C12H14N4O2S,278.083746688,144.13199999999998,14.111999999999995,56.028,31.998,12,14,4,2,0.5178326992099503,0.050701128488127675,0.201295551795126,0.11496135979046981,5,2,0,0,test
verapamil,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,-3.98,test,TOX14095,0,train,0,0,4,0,0,0,0,0,0,180,C27H38N2O4,454.28315769599993,324.2970000000001,38.303999999999995,28.014,63.996,27,38,2,4,0.713350534852874,0.0842566501910424,0.06162191411998387,0.14077090083609936,6,0,1,1,test
O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate,CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,-4.365622838,test,TOX12464,0,train,0,0,0,0,0,2,0,0,0,102,C11H15BrClO3PS,371.93514175,132.12099999999998,15.119999999999994,0.0,47.997,11,15,0,3,0.353608859959961,0.04046719266880064,0.0,0.12845924910875828,4,0,1,1,test
1-bromopropane,CCCBr,-1.7107562487,test,TOX1874,0,test,0,0,0,0,0,1,0,0,0,26,C3H7Br,121.973112324,36.033,7.056,0.0,0.0,3,7,0,0,0.292967892481686,0.05736911856772337,0.0,0.0,0,0,0,0,test
mephobarbital;  1-methylphenobarbital;  5-ethyl-1-methyl-5-phenylbarbituric  acid,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,-3.68,test,TOX3258,0,train,0,3,0,0,0,0,0,0,0,94,C13H14N2O3,246.100442308,156.14299999999997,14.111999999999995,28.014,47.997,13,14,2,3,0.6340420520900165,0.057303890914701984,0.11375504535745903,0.19489901163782256,3,1,0,1,test
"4-nitrobenzene-1,3-diamine",Nc1ccc([N+](=O)[O-])c(N)c1,-2.1850914787,test,TOX5770,0,train,0,0,0,0,0,0,2,2,0,58,C6H7N3O2,153.053826464,72.06599999999999,7.056,42.021,31.998,6,7,3,2,0.4705859306129645,0.04607518561325837,0.27439418575038693,0.20894469802339022,4,2,0,0,test
Acetonitrile,CC#N,0.26,test,TOX9,0,train,0,0,0,0,0,0,0,0,0,16,C2H3N,41.026549096,24.022,3.024,14.007,0.0,2,3,1,0,0.5851460307407498,0.0736608774023823,0.34119309185686797,0.0,1,0,0,0,test
"1,4-benzenediamine",Nc1ccc(N)cc1,-0.4658,test,TOX1138,1,train,0,0,0,0,0,0,2,2,0,42,C6H8N2,108.06874825599999,72.06599999999999,8.064,28.014,0.0,6,8,2,0,0.6663892587660896,0.07456724367509987,0.25904349755881045,0.0,2,2,0,0,test
tranexamic acid,NCC1CCC(C(=O)O)CC1,0.0255,test,TOX25350,0,train,1,1,0,1,0,0,1,1,0,64,C8H15NO2,157.11027872,96.08799999999998,15.119999999999994,14.007,31.998,8,15,1,2,0.6111962751171977,0.09617525268266618,0.08909568547130328,0.2035327867288329,3,2,0,0,test
2-chloropropionic acid,CC(Cl)C(=O)O,0.9645,test,TOX1545,0,train,1,1,0,1,0,1,0,0,0,36,C3H5ClO2,107.99780708,36.033,5.04,0.0,31.998,3,5,0,2,0.33202793852051166,0.046441340164387605,0.0,0.2948472227341418,2,1,0,1,test
Sulfolane,O=S1(=O)CCCC1,-0.079806903,test,TOX7037,0,train,0,0,0,0,0,0,0,0,0,42,C4H8O2S,120.024500496,48.044,8.064,0.0,31.998,4,8,0,2,0.39979030231416374,0.06710325946760087,0.0,0.2662661329916038,2,0,0,0,test
8-hydroxy-7-iodoquinoline-5-sulfonic acid,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,-2.2,test,TOX26136,0,train,0,0,0,1,0,1,0,0,0,84,C9H6INO4S,350.906226672,108.09899999999998,6.048,14.007,63.996,9,6,1,4,0.3078682277619395,0.01722483132595316,0.03989223088337068,0.18226195528037342,5,2,0,0,test
sulindac,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,-4.552,test,TOX3624,0,valid,1,1,0,1,0,1,0,0,0,128,C20H17FO3S,356.088243624,240.21999999999994,17.135999999999992,0.0,47.997,20,17,0,3,0.6739839177594844,0.04807837987980402,0.0,0.13466491591333768,3,1,0,1,test
diazinon,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,-3.8813,test,TOX407,0,test,0,0,0,0,0,0,0,0,0,108,C12H21N2O3PS,304.10105016200004,144.13199999999998,21.16799999999999,28.014,47.997,12,21,2,3,0.473570076753233,0.06955104615708123,0.09204473767216906,0.1577022657974976,6,0,0,0,test
"2,6-dichlorobenzoic acid",O=C(O)c1c(Cl)cccc1Cl,-1.1309,test,TOX4979,0,train,1,1,0,1,0,2,0,0,0,58,C7H4Cl2O2,189.958834728,84.07699999999998,4.032,0.0,31.998,7,4,0,2,0.4401637584876421,0.021108510939046032,0.0,0.16751739410406621,2,1,0,0,test
"2-butenal, 2-methyl-, (e)-",C/C=C(\C)C=O,-0.527,test,TOX29264,0,train,0,1,0,0,0,0,0,0,0,34,C5H8O,84.057514876,60.05499999999999,8.064,0.0,15.999,5,8,0,1,0.7139375638983334,0.0958653320335719,0.0,0.19019710406809487,1,0,0,0,test
"N,N-dimethyloctanamide",CCCCCCCC(=O)N(C)C,-1.6002483409,test,TOX7364,0,train,0,1,0,0,0,0,0,0,0,72,C10H21NO,171.162314292,120.10999999999997,21.16799999999999,14.007,15.999,10,21,1,1,0.7012330398636182,0.12358422269447228,0.08177646481866374,0.0934062726232456,1,0,0,0,test
bis[(2-ethylhexyl)oxy]phosphinic acid,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,-3.3623020198,test,TOX7134,0,train,0,0,0,0,0,0,0,0,0,128,C16H35O4P,322.22729623000004,192.17599999999996,35.27999999999999,0.0,63.996,16,35,0,4,0.5960313374231604,0.10942045616668623,0.0,0.19848275263161153,4,1,1,3,test
"7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one",CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,-3.71,test,TOX406,1,train,0,1,0,0,0,1,0,0,0,100,C16H13ClN2O,284.07164071600005,192.17599999999996,13.103999999999996,28.014,15.999,16,13,2,1,0.6749032471044367,0.046019961650031936,0.09838241801465164,0.05618691746328306,2,0,0,0,test
"1,3-dimethyl propanedioate",COC(=O)CC(=O)OC,0.0273419683,test,TOX9145,0,train,0,2,2,0,0,0,0,0,0,52,C5H8O4,132.042258736,60.05499999999999,8.064,0.0,63.996,5,8,0,4,0.4545660977178972,0.061037732278696584,0.0,0.4843961700034061,4,0,0,0,test
5-(dithiolan-3-yl)valeric acid,O=C(O)CCCCC1CCSS1,-2.3750473352,test,TOX5508,0,train,1,1,0,1,0,0,0,0,0,70,C8H14O2S2,206.043521688,96.08799999999998,14.111999999999995,0.0,31.998,8,14,0,2,0.4656960626563014,0.06839462613651782,0.0,0.15508016206889869,4,1,0,1,test
"2,3,5-Trichlorophenol",Oc1cc(Cl)cc(Cl)c1Cl,-2.67,test,TOX6208,0,test,0,0,0,1,0,3,0,0,0,54,C6H3Cl3O,195.924947756,72.06599999999999,3.024,0.0,15.999,6,3,0,1,0.36498723714598275,0.015315424820712291,0.0,0.08102892913577246,1,1,0,0,test
paraldehyde,CC1OC(C)OC(C)O1,-0.0719,test,TOX3419,0,train,0,0,3,0,0,0,0,0,0,54,C6H12O3,132.078644244,72.06599999999999,12.095999999999997,0.0,47.997,6,12,0,3,0.5452977095771002,0.09152611626903955,0.0,0.36317617415386017,3,0,0,0,test
propanil,CCC(=O)Nc1ccc(Cl)c(Cl)c1,-2.9864,test,TOX2111,0,train,0,1,0,0,0,2,0,0,0,70,C9H9Cl2NO,217.006119268,108.09899999999998,9.072,14.007,15.999,9,9,1,1,0.49567825094115536,0.0415988408083161,0.0642278398591362,0.07336197686202044,1,1,0,0,test
quinoxaline,c1ccc2nccnc2c1,0.7051,test,TOX29392,0,train,0,0,0,0,0,0,0,0,0,48,C8H6N2,130.053098192,96.08799999999998,6.048,28.014,0.0,8,6,2,0,0.738286592393392,0.046469458317326164,0.2152439492892816,0.0,2,0,0,0,test
2-[bis(2-hydroxyethyl)amino]ethan-1-ol,OCCN(CCO)CCO,0.8262602859999999,test,TOX1392,0,valid,0,0,0,3,0,0,0,0,0,62,C6H15NO3,149.10519334,72.06599999999999,15.119999999999994,14.007,47.997,6,15,1,3,0.4830484616931429,0.10134727528654731,0.09388698974462095,0.3217172732756887,4,3,0,0,test
thiophanate-methyl,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,-4.1097,test,TOX4338,0,train,0,2,2,0,0,0,2,0,0,118,C12H14N4O4S2,342.045646928,144.13199999999998,14.111999999999995,56.028,63.996,12,14,4,4,0.4209438028983474,0.04121471253088472,0.16363222177440548,0.18690311388368053,6,4,0,0,test
cloprop,CC(Oc1cccc(Cl)c1)C(=O)O,-2.2232,test,TOX14232,0,train,1,1,1,1,0,1,0,0,0,70,C9H9ClO3,200.024021828,108.09899999999998,9.072,0.0,47.997,9,9,0,3,0.5388219578209659,0.045219593163228176,0.0,0.23924215311457925,3,1,0,1,test
4-(vinyloxy)butan-1-ol,C=COCCCCO,-0.18999534,test,TOX24854,0,test,0,0,1,1,0,0,0,0,0,48,C6H12O2,116.083729624,72.06599999999999,12.095999999999997,0.0,31.998,6,12,0,2,0.6204028925619834,0.10413223140495866,0.0,0.27546487603305786,2,1,0,0,test
Fusel oil,CC(C)CCO,-0.4681010618999999,test,TOX5469,0,train,0,0,0,1,0,0,0,0,0,38,C5H12O,88.088815004,60.05499999999999,12.095999999999997,0.0,15.999,5,12,0,1,0.6812819058423142,0.13722064662507089,0.0,0.18149744753261488,1,1,0,0,test
"2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenol",Cc1ccc(O)c(-n2nc3ccccc3n2)c1,-5.3526667277,test,TOX7479,1,train,0,0,0,1,0,0,0,0,0,84,C13H11N3O,225.090211972,156.14299999999997,11.087999999999997,42.021,15.999,13,11,3,1,0.6931955906966004,0.0492250866810802,0.18655189100159375,0.07102743162072532,4,1,0,0,test
metalaxyl;  apron   (racemate),COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,-1.6,test,TOX4175,0,train,0,2,2,0,0,0,0,0,0,110,C15H21NO4,279.147058152,180.16499999999996,21.16799999999999,14.007,63.996,15,21,1,4,0.6449759429504252,0.07577970616032301,0.050143912707277256,0.2291004381819744,4,0,0,1,test
methyldopa,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,-1.3247,test,TOX3295,0,train,1,1,0,3,0,0,1,1,0,82,C10H13NO4,211.084457896,120.10999999999997,13.103999999999996,14.007,63.996,10,13,1,4,0.5686568789444031,0.06204046075836697,0.06631568481703651,0.3029869754801934,5,4,0,1,test
"[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate",O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,-1.0591609316,test,TOX567,0,valid,0,1,2,8,0,0,0,0,0,172,C22H18O11,458.0849113959999,264.24199999999996,18.14399999999999,0.0,175.98899999999998,22,18,0,11,0.5764755931278972,0.0395833106081265,0.0,0.3839410962639758,11,8,2,2,test
ethyl 2-cyanoacetate,CCOC(=O)CC#N,-0.3276124069,test,TOX6718,0,test,0,1,1,0,0,0,0,0,0,44,C5H7NO2,113.047678464,60.05499999999999,7.056,14.007,31.998,5,7,1,2,0.5309151667314969,0.06237844336787015,0.1238286360903851,0.2828777538102479,3,0,0,0,test
"ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate",CCOC(=O)CC1(C)OCC(C)O1,-2.1798872233,test,TOX27549,0,train,0,1,3,0,0,0,0,0,0,76,C9H16O4,188.104858992,108.09899999999998,16.127999999999993,0.0,63.996,9,16,0,4,0.5743134473470297,0.08568559634051096,0.0,0.3400009563124592,4,0,0,2,test
diphenyl_ether,c1ccc(Oc2ccccc2)cc1,-3.96,test,TOX1847,0,test,0,0,1,0,0,0,0,0,0,64,C12H10O,170.07316494,144.13199999999998,10.079999999999998,0.0,15.999,12,10,0,1,0.8467842853869608,0.05922061441387454,0.0,0.09399510019916457,1,0,0,0,test
butyl 4-oxopentanoate,CCCCOC(=O)CCC(C)=O,-1.306674746,test,TOX18800,0,train,0,2,1,0,0,0,0,0,1,70,C9H16O3,172.109944372,108.09899999999998,16.127999999999993,0.0,47.997,9,16,0,3,0.6276651337792643,0.09364548494983276,0.0,0.2786893812709031,3,0,0,0,test
oxycarboxin,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,-2.43,test,TOX14792,0,train,0,1,1,0,0,0,0,0,0,96,C12H13NO4S,267.05652889600003,144.13199999999998,13.103999999999996,14.007,63.996,12,13,1,4,0.5392022625754752,0.04902246863145607,0.052400619514713476,0.23941101209849389,4,1,0,0,test
dibenzofuran,c1ccc2c(c1)oc1ccccc12,-4.6,test,TOX1993,0,valid,0,0,0,0,0,0,0,0,0,62,C12H8O,168.057514876,144.13199999999998,8.064,0.0,15.999,12,8,0,1,0.8569339159903682,0.04794435030767859,0.0,0.09512173370195309,1,0,0,0,test
4-tert-butylphenol,CC(C)(C)c1ccc(O)cc1,-2.3914008137,test,TOX221,0,train,0,0,0,1,0,0,0,0,0,60,C10H14O,150.104465068,120.10999999999997,14.111999999999995,0.0,15.999,10,14,0,1,0.7995553218258432,0.0939415927200591,0.0,0.10650308545409765,1,1,0,0,test
"(2,4-dichlorophenyl)acetic acid",O=C(O)Cc1ccc(Cl)cc1Cl,-2.9191416399000003,test,TOX21363,0,train,1,1,0,1,0,2,0,0,0,64,C8H6Cl2O2,203.974484792,96.08799999999998,6.048,0.0,31.998,8,6,0,2,0.46863051111978143,0.029496683573936793,0.0,0.1560573546625049,2,1,0,0,test
2-nitrotoluene,Cc1ccccc1[N+](=O)[O-],-2.3243,test,TOX5791,0,train,0,0,0,0,0,0,0,0,0,52,C7H7NO2,137.047678464,84.07699999999998,7.056,14.007,31.998,7,7,1,2,0.6130831716956641,0.05145182225203809,0.10213799238723037,0.2333270136650673,2,0,0,0,test
2-methylheptyl 2-sulfanylacetate,CC(C)CCCCCOC(=O)CS,-4.2850368969,test,TOX7841,0,train,0,1,1,0,1,0,0,0,0,78,C10H20O2S,204.11840088,120.10999999999997,20.15999999999999,0.0,31.998,10,20,0,2,0.5878092348349523,0.0986615117331832,0.0,0.15659578633126972,3,1,0,0,test
Ethylenedichloride,ClCCCl,-1.08,test,TOX438,0,test,0,0,0,0,0,2,0,0,0,26,C2H4Cl2,97.969005488,24.022,4.032,0.0,0.0,2,4,0,0,0.24274454324979786,0.040743734842360546,0.0,0.0,0,0,0,0,test
carfentrazone-ethyl,CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,-4.2727,test,TOX12532,0,test,0,1,1,0,0,5,0,0,0,142,C15H14Cl2F3N3O3,411.036431328,180.16499999999996,14.111999999999995,42.021,47.997,15,14,3,3,0.43708681570615837,0.034236223146811566,0.10194446803090769,0.11644246048593504,6,0,0,1,test
oxocadmium,O=[Cd],-4.7863829333,test,TOX4715,0,test,0,0,0,0,0,0,0,0,0,8,CdO,129.89827312,0.0,0.0,0.0,15.999,0,0,0,1,0.0,0.0,0.0,0.1245921299577139,1,0,0,0,test
2-methoxy-5-methylaniline,COc1ccc(C)cc1N,-1.6601758755,test,TOX350,0,test,0,0,1,0,0,0,1,1,0,54,C8H11NO,137.084063972,96.08799999999998,11.087999999999997,14.007,15.999,8,11,1,1,0.7004417489174966,0.08082693064687788,0.10210523246490068,0.11662608797072506,2,1,0,0,test
2-methylpropyl prop-2-enoate,C=CC(=O)OCC(C)C,-1.8067597771,test,TOX1873,0,train,0,1,1,0,0,0,0,0,0,52,C7H12O2,128.083729624,84.07699999999998,12.095999999999997,0.0,31.998,7,12,0,2,0.6559752206037248,0.09437392233812641,0.0,0.24965085705814896,2,0,0,0,test
3-methylbut-2-en-1-ol,CC(C)=CCO,-0.128994642,test,TOX7206,0,train,0,0,0,1,0,0,0,0,0,36,C5H10O,86.07316494,60.05499999999999,10.079999999999998,0.0,15.999,5,10,0,1,0.6972275756379593,0.11702695799568112,0.0,0.1857454663663594,1,1,0,0,test
2-(dibutylamino)ethan-1-ol,CCCCN(CCO)CCCC,-1.6367385713999998,test,TOX4953,0,test,0,0,0,1,0,0,0,0,0,74,C10H23NO,173.177964356,120.10999999999997,23.183999999999987,14.007,15.999,10,23,1,1,0.6930755914598962,0.13377957299480664,0.0808251586843624,0.09231967686093483,2,1,0,0,test
n-undecane,CCCCCCCCCCC,-7.5505,test,TOX1689,0,test,0,0,0,0,0,0,0,0,0,68,C11H24,156.187800768,132.12099999999998,24.191999999999986,0.0,0.0,11,24,0,0,0.8452336018117494,0.15476639818825041,0.0,0.0,0,0,0,0,test
desethylatrazine,CC(C)Nc1nc(N)nc(Cl)n1,-2.7063,test,TOX17494,0,test,0,0,0,0,0,1,2,1,0,66,C6H10ClN5,187.06247299999998,72.06599999999999,10.079999999999998,70.035,0.0,6,10,5,0,0.3840775126043254,0.053721606958227176,0.3732532483451826,0.0,5,2,0,0,test
2-tert-butyl-4-methylphenol,Cc1ccc(O)c(C(C)(C)C)c1,-2.6917536232,test,TOX212,0,train,0,0,0,1,0,0,0,0,0,66,C11H16O,164.120115132,132.12099999999998,16.127999999999993,0.0,15.999,11,16,0,1,0.8043994447420972,0.09819297647459935,0.0,0.0974075787833033,1,1,0,0,test
1-methoxy-2-(2-methoxyethoxy)ethane,COCCOCCOC,0.8454562496,test,TOX4621,0,valid,0,0,3,0,0,0,0,0,0,56,C6H14O3,134.094294308,72.06599999999999,14.111999999999995,0.0,47.997,6,14,0,3,0.5371045276690888,0.10517607602012292,0.0,0.35771939631078814,3,0,0,0,test
"2-(2H-1,2,3-benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol",CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,-7.0488126213,test,TOX8985,0,train,0,0,0,1,0,0,0,0,0,170,C30H29N3O,447.231062548,360.33000000000015,29.23199999999998,42.021,15.999,30,29,3,1,0.8050591846857112,0.06531093743716229,0.09388447256592085,0.035745405311205534,4,1,1,0,test
"p,p'-dde",ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,-6.9004,test,TOX374,0,train,0,0,0,0,0,4,0,0,0,92,C14H8Cl4,315.938010976,168.15399999999997,8.064,0.0,0.0,14,8,0,0,0.5287362827406217,0.025356098481275343,0.0,0.0,0,0,1,0,test
nicosulfuron,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,-3.97,test,TOX14764,0,valid,0,2,2,0,0,0,0,0,0,150,C15H18N6O6S,410.100853296,180.16499999999996,18.14399999999999,84.042,95.994,15,18,6,6,0.43898570217245086,0.044209233648138904,0.20477471418964352,0.23389666968802073,9,2,0,0,test
n-methylmorpholine,CN1CCOCC1,0.995,test,TOX9146,0,train,0,0,1,0,0,0,0,0,0,42,C5H11NO,101.084063972,60.05499999999999,11.087999999999997,14.007,15.999,5,11,1,1,0.5937280645384531,0.1096204609042106,0.13847887769528122,0.15817259686205498,2,0,0,0,test
acetone cyanohydrin,CC(C)(O)C#N,1.07,test,TOX5427,0,train,0,0,0,1,0,0,0,0,0,34,C4H7NO,85.052763844,48.044,7.056,14.007,15.999,4,7,1,1,0.5645195403379314,0.08290837308767889,0.1645829906234578,0.18798909595093177,2,1,0,0,test
"6-{[amino(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,-1.5390164423,test,TOX83,0,train,1,3,0,1,0,0,1,1,0,128,C16H19N3O4S,349.10962708799997,192.17599999999996,19.15199999999999,42.021,63.996,16,19,3,4,0.549998282829439,0.05481208430162669,0.12026204022758231,0.18315341201790433,6,3,0,4,test
"1,3-dichloro-5,5-dimethylhydantoin",CC1(C)C(=O)N(Cl)C(=O)N1Cl,-2.5955,test,TOX4985,0,train,0,2,0,0,0,2,0,0,0,62,C5H6Cl2N2O2,195.980632792,60.05499999999999,6.048,28.014,31.998,5,6,2,2,0.30481522274275324,0.03069723532009278,0.14218788860070752,0.1624090832956893,2,0,0,0,test
"benzamide, n- (4-aminophenyl)sulfonyl -",Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,-2.9501,test,TOX25287,0,train,0,1,0,0,0,0,1,1,0,98,C13H12N2O3S,276.056863244,156.14299999999997,12.095999999999997,28.014,47.997,13,12,2,3,0.5650864767640065,0.04377580822026873,0.10138355584346963,0.17370266758831343,4,2,0,0,test
"N,N-dimethyl-3-oxobutanamide",CC(=O)CC(=O)N(C)C,0.8888753261,test,TOX7454,0,train,0,2,0,0,0,0,0,0,1,52,C6H11NO2,129.078978592,72.06599999999999,11.087999999999997,14.007,31.998,6,11,1,2,0.5579634404106566,0.08584767612013099,0.10844772721993821,0.24774115624927417,2,0,0,0,test