diff --git "a/AqSolDB_train.csv" "b/AqSolDB_train.csv"
deleted file mode 100644--- "a/AqSolDB_train.csv"
+++ /dev/null
@@ -1,7489 +0,0 @@
-ID,Name,InChI,InChIKey,SMILES,Solubility,SD,Ocurrences,Group,MolWt,MolLogP,MolMR,HeavyAtomCount,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,NumValenceElectrons,NumAromaticRings,NumSaturatedRings,NumAliphaticRings,RingCount,TPSA,LabuteASA,BalabanJ,BertzCT,ClusterNo,MolCount,group
-A-3,"N,N,N-trimethyloctadecan-1-aminium bromide","InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1",SZEMGTQCPRNXEG-UHFFFAOYSA-M,[Br-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C,-3.6161271205,0.0,1,G1,392.5100000000002,3.9581000000000017,102.44540000000008,23.0,0.0,0.0,2.0,17.0,142.0,0.0,0.0,0.0,0.0,0.0,158.52060058500794,0.0,210.377334085253,1,7742,training
-A-4,Benzo[cd]indol-2(1H)-one,"InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)",GPYLCFQEKPUWLD-UHFFFAOYSA-N,O=C1Nc2cccc3cccc1c23,-3.2547670983,0.0,1,G1,169.18299999999996,2.405500000000001,51.90120000000002,13.0,1.0,1.0,2.0,0.0,62.0,2.0,0.0,1.0,3.0,29.1,75.18356289575135,2.5829963936570306,511.2292477154965,1,7742,training
-A-5,4-chlorobenzaldehyde,InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,AVPYQKSLYISFPO-UHFFFAOYSA-N,Clc1ccc(C=O)cc1,-2.1770779444,0.0,1,G1,140.569,2.1525,36.839500000000015,9.0,1.0,0.0,2.0,1.0,46.0,1.0,0.0,0.0,1.0,17.07,58.261133560819005,3.009781947786601,202.66106510209755,1,7742,training
-A-8,"zinc bis[2-hydroxy-3,5-bis(1-phenylethyl)benzoate]","InChI=1S/2C23H22O3.Zn/c2*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h2*3-16,24H,1-2H3,(H,25,26);/q;;+2/p-2",XTUPUYCJWKHGSW-UHFFFAOYSA-L,[Zn++].CC(c1ccccc1)c2cc(C(C)c3ccccc3)c(O)c(c2)C([O-])=O.CC(c4ccccc4)c5cc(C(C)c6ccccc6)c(O)c(c5)C([O-])=O,-3.9244090954,0.0,1,G1,756.2260000000002,8.11610000000001,200.7105999999995,53.0,6.0,2.0,7.0,10.0,264.0,6.0,0.0,0.0,6.0,120.72,323.7554336987488,2.322962880266304e-07,1964.648665828827,1,7742,training
-A-9,"4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline","InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2",FAUAZXVRLVIARB-UHFFFAOYSA-N,C1OC1CN(CC2CO2)c3ccc(Cc4ccc(cc4)N(CC5CO5)CC6CO6)cc3,-4.6620645831,0.0,1,G1,422.5250000000002,2.4854000000000003,119.07600000000004,31.0,6.0,0.0,6.0,12.0,164.0,2.0,4.0,4.0,6.0,56.6,183.18326845703425,1.0844273169718197,769.8999341256456,1,7742,training
-A-10,vinyltoluene,"InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3",JZHGRUMIRATHIU-UHFFFAOYSA-N,Cc1cccc(C=C)c1,-3.1231503041,0.0,1,G1,118.179,2.638020000000001,41.27000000000002,9.0,0.0,0.0,0.0,1.0,46.0,1.0,0.0,0.0,1.0,0.0,55.83662643050253,3.070760681783566,211.03322454352,1,7742,training
-A-11,3-(3-ethylcyclopentyl)propanoic acid,"InChI=1S/C10H18O2/c1-2-8-3-4-9(7-8)5-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)",WVRFSLWCFASCIS-UHFFFAOYSA-N,CCC1CCC(CCC(O)=O)C1,-3.286116314,0.0,1,G1,170.25199999999998,2.6775,47.99180000000002,12.0,1.0,1.0,2.0,4.0,70.0,0.0,1.0,1.0,1.0,37.3,73.97365475610957,2.1458390567501127,153.9175691117035,1,7742,training
-A-14,bis(4-fluorophenyl)methanone,InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,LSQARZALBDFYQZ-UHFFFAOYSA-N,Fc1ccc(cc1)C(=O)c2ccc(F)cc2,-4.396652184700001,0.4315126480999995,2,G3,218.202,3.195800000000001,56.232500000000016,16.0,1.0,0.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,17.07,91.34603234585384,2.315627695408683,452.9607327512057,1,7742,training
-A-15,1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate 1-{[1-(benzoyloxy)propan-2-yl]oxy}propan-2-yl benzoate 2-{[1-(benzoyloxy)propan-2-yl]oxy}propyl benzoate,"InChI=1S/C20H22O5/c21-19(17-9-3-1-4-10-17)24-15-7-13-23-14-8-16-25-20(22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2",BYQDGAVOOHIJQS-UHFFFAOYSA-N,O=C(OCCCOCCCOC(=O)c1ccccc1)c2ccccc2,-4.595502563999999,0.1185512819999998,2,G3,342.391,3.497200000000002,93.50200000000004,25.0,5.0,0.0,5.0,10.0,132.0,2.0,0.0,0.0,2.0,61.830000000000005,147.07171412934204,1.447049640012117,582.1507932669278,1,7742,training
-A-17,4-(dimethylamino)benzaldehyde,"InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3",BGNGWHSBYQYVRX-UHFFFAOYSA-N,CN(C)c1ccc(C=O)cc1,-2.2827688499,0.0,1,G1,149.19299999999998,1.5651,46.15650000000002,11.0,2.0,0.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,20.31,66.44758523293392,2.90982279990154,238.24457522403964,1,7742,training
-A-18,2-methyl-1-phenylpropan-2-yl acetate,"InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3",FLUWAIIVLCVEKF-UHFFFAOYSA-N,CC(=O)OC(C)(C)Cc1ccccc1,-2.3946499685,0.0,1,G1,192.25800000000004,2.570800000000001,55.99100000000004,14.0,2.0,0.0,2.0,3.0,76.0,1.0,0.0,0.0,1.0,26.3,84.89612313542727,2.633870023427366,301.3575848525983,1,7742,training
-A-19,"2,3-dimethylphenol; 2,4-dimethylphenol; 2,5-dimethylphenol; 2,6-dimethylphenol; 3,4-dimethylphenol; 3,5-dimethylphenol","InChI=1S/6C8H10O/c1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9/h6*3-5,9H,1-2H3",YJZHZFOWHRKQHS-UHFFFAOYSA-N,Cc1ccc(O)c(C)c1.Cc2ccc(C)c(O)c2.Cc3cc(C)cc(O)c3.Cc4ccc(O)cc4C.Cc5cccc(O)c5C.Cc6cccc(C)c6O,-1.9803097957,0.1558590555003896,4,G5,733.0020000000002,12.05423999999998,225.48479999999927,54.0,6.0,6.0,6.0,0.0,288.0,6.0,0.0,0.0,6.0,121.38,322.89073780339857,3.239999990671114e-07,1804.418547468813,1,7742,training
-A-21,2-(4-tert-butylphenoxymethyl)oxirane,"InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3",HHRACYLRBOUBKM-UHFFFAOYSA-N,CC(C)(C)c1ccc(OCC2CO2)cc1,-3.4302388798,0.0,1,G1,206.285,2.761700000000001,60.377000000000045,15.0,2.0,0.0,2.0,3.0,82.0,1.0,1.0,1.0,2.0,21.76,91.20725722575776,1.961588002134354,317.38434399782966,1,7742,training
-A-23,"(2E)-3,7-dimethylocta-2,6-dien-1-ol","InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-",GLZPCOQZEFWAFX-YFHOEESVSA-N,CC(C)=CCC\C(C)=C/CO,-2.3206011661000003,0.0716328692630134,4,G5,154.253,2.6714000000000016,49.50780000000003,11.0,1.0,1.0,1.0,4.0,64.0,0.0,0.0,0.0,0.0,20.23,69.43875774522651,3.54438743137085,150.25571236699292,1,7742,training
-A-24,2-(4-chloro-2-methylphenoxy)propanoic acid,"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)",WNTGYJSOUMFZEP-UHFFFAOYSA-N,CC(Oc1ccc(Cl)cc1C)C(O)=O,-2.4660307863,0.0606208768005135,4,G5,214.648,2.5003199999999994,53.91480000000002,14.0,2.0,1.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,87.26373888571173,2.817664884623791,349.2203893594689,1,7742,training
-A-25,zinc bis[O-(2-ethylhexyl) O-isobutyl dithiophosphate],"InChI=1S/2C12H27O2PS2.Zn/c2*1-5-7-8-12(6-2)10-14-15(16,17)13-9-11(3)4;/h2*11-12H,5-10H2,1-4H3,(H,16,17);/q;;+2/p-2",FHIAIHDDIOVFSY-UHFFFAOYSA-L,[Zn++].CCCCC(CC)CO[P]([S-])(=S)OCC(C)C.CCCCC(CC)CO[P]([S-])(=S)OCC(C)C,-2.9581950472000003,0.0,1,G1,660.2820000000003,9.3243,163.39599999999962,35.0,8.0,0.0,11.0,20.0,208.0,0.0,0.0,0.0,0.0,36.92,251.87007803628515,-5.688888673925933e-07,523.6422056449971,1,7742,training
-A-26,1-chloro-3-(trifluoromethyl)benzene,"InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H",YTCGOUNVIAWCMG-UHFFFAOYSA-N,FC(F)(F)c1cccc(Cl)c1,-3.4115138849,0.0,1,G1,180.556,3.3588000000000005,36.454000000000015,11.0,0.0,0.0,4.0,0.0,60.0,1.0,0.0,0.0,1.0,0.0,66.59621766955395,3.059901692217984,254.10775327612677,1,7742,training
-A-27,"oxiran-2-ylmethyl 2,2-dimethyloctanoate","InChI=1S/C13H24O3/c1-5-13(4,7-6-10(2)3)12(14)16-9-11-8-15-11/h10-11H,5-9H2,1-4H3",DHEHEJGXTUCSQF-UHFFFAOYSA-N,CCC(C)(CCC(C)C)C(=O)OCC1CO1,-3.5134687407,0.0,1,G1,228.33199999999997,2.780900000000001,63.16900000000005,16.0,3.0,0.0,3.0,7.0,94.0,0.0,1.0,1.0,1.0,38.83,98.50133780611716,2.3749595757377504,233.33220565073853,1,7742,training
-A-28,2-methylheptyl 3-sulfanylpropanoate,"InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3",ZHUWXKIPGGZNJW-UHFFFAOYSA-N,CC(C)CCCCCOC(=O)CCS,-4.4543816995,0.0,1,G1,218.362,3.0659000000000023,62.73500000000005,14.0,3.0,1.0,3.0,8.0,84.0,0.0,0.0,0.0,0.0,26.3,92.81880616474798,3.092076464177061,146.22295770630774,1,7742,training
-A-31,zinc(2+) ion bis(2-methylprop-2-enoate),"InChI=1S/C4H6O2.Zn/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);/q;+2/p-1",IQODPIFSDKREOZ-UHFFFAOYSA-M,[Zn++].CC(=C)C([O-])=O,-2.3632080977000003,0.0,1,G1,150.47199999999998,-0.6901000000000002,19.820999999999994,7.0,2.0,0.0,3.0,1.0,34.0,0.0,0.0,0.0,0.0,40.13,54.98355823363974,0.0,75.69058447171099,1,7742,training
-A-32,3-[2-(ethylamino)-1-hydroxyethyl]phenol,"InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3",SQVIAVUSQAWMKL-UHFFFAOYSA-N,CCNCC(O)c1cccc(O)c1,-3.4541026398000003,0.0,1,G1,181.235,1.0351,51.61030000000003,13.0,3.0,3.0,3.0,4.0,72.0,1.0,0.0,0.0,1.0,52.49,78.02950126508347,2.5971508214906804,262.8565878189707,1,7742,training
-A-33,"Phosphorodithioic acid, mixed O,O-bis(sec-Bu and 1,3-dimethylbutyl) esters, zinc salts","InChI=1S/2C10H23O2PS2.Zn/c2*1-6-9(4)11-13(14,15)12-10(5)7-8(2)3;/h2*8-10H,6-7H2,1-5H3,(H,14,15);/q;;+2/p-2",PWMSQVOBEKFBRF-UHFFFAOYSA-L,[Zn++].CCC(C)O[P]([S-])(=S)OC(C)CC(C)C.CCC(C)O[P]([S-])(=S)OC(C)CC(C)C,-2.9908768679000004,0.0,1,G1,604.1740000000001,8.045700000000007,144.97999999999985,31.0,8.0,0.0,11.0,14.0,184.0,0.0,0.0,0.0,0.0,36.92,226.41030957869867,-4.899999846710943e-07,495.3092236814911,1,7742,training
-A-34,"2,4-dichloro-1-(chloromethyl)benzene","InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2",IRSVDHPYXFLLDS-UHFFFAOYSA-N,ClCc1ccc(Cl)cc1Cl,-3.5129421932,0.0,1,G1,195.476,3.7322000000000015,46.01900000000001,10.0,0.0,0.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,0.0,74.70614391453859,3.06998271499884,232.29287048965844,1,7742,training
-A-38,"9-Octadecenoic acid (Z)-, reaction products with 2-[(2-aminoethyl)amino]ethanol","InChI=1S/C18H34O2.C4H12N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-2-6-3-4-7/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-7H,1-5H2/b10-9-;",YGJDXOJIYODGEO-KVVVOXFISA-N,CCCCCCCC\C=C/CCCCCCCC(O)=O.NCCNCCO,-4.8091341894,0.2862660720158071,3,G5,386.6210000000001,4.635500000000003,116.09770000000007,27.0,4.0,4.0,5.0,19.0,162.0,0.0,0.0,0.0,0.0,95.58,167.3590060365599,0.0,305.9330151827408,1,7742,training
-A-39,dodecyl 2-hydroxypropanoate,"InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14(2)16/h14,16H,3-13H2,1-2H3",QQQMUBLXDAFBRH-UHFFFAOYSA-N,CCCCCCCCCCCCOC(=O)C(C)O,-4.6341446203,0.1065374126499998,2,G3,258.402,3.831300000000003,74.48380000000006,18.0,3.0,1.0,3.0,12.0,108.0,0.0,0.0,0.0,0.0,46.53,111.91774171112876,3.053119778367266,190.1777353463783,1,7742,training
-A-45,hydroxylamine,"InChI=1S/H3NO/c1-2/h2H,1H2",AVXURJPOCDRRFD-UHFFFAOYSA-N,NO,-0.763033718,0.861297999541175,7,G4,33.03,-0.6657000000000002,5.9739,2.0,2.0,2.0,2.0,0.0,14.0,0.0,0.0,0.0,0.0,46.25,12.462471862119653,1.0,2.0,1,7742,training
-A-47,2-phenoxyethyl prop-2-enoate,"InChI=1S/C11H12O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h2-7H,1,8-9H2",RZVINYQDSSQUKO-UHFFFAOYSA-N,C=CC(=O)OCCOc1ccccc1,-2.5636257131,0.2279659778,2,G3,192.21400000000003,1.7946,53.09300000000003,14.0,3.0,0.0,3.0,5.0,74.0,1.0,0.0,0.0,1.0,35.53,82.95512321835328,2.1621432588559366,292.660770563408,1,7742,training
-A-49,undec-10-enoic acid,"InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)",FRPZMMHWLSIFAZ-UHFFFAOYSA-N,OC(=O)CCCCCCCCC=C,-3.5528261452,0.1154943836958407,3,G5,184.279,3.3778000000000024,54.76880000000004,13.0,1.0,1.0,2.0,9.0,76.0,0.0,0.0,0.0,0.0,37.3,80.65482499185117,2.9092867326592624,141.0257051333355,1,7742,training
-A-53,"4-(4,6-dimethylheptan-2-yl)phenol; 4-(5,6-dimethylheptan-2-yl)phenol; 4-(5,6-dimethylheptyl)phenol; 4-(7-methyloctyl)phenol","InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3",JSFITYFUKSFPBZ-UHFFFAOYSA-N,CC(C)CCCCCCc1ccc(O)cc1,-4.587250024599999,0.0,1,G1,220.356,4.541200000000005,69.73380000000004,16.0,1.0,1.0,1.0,7.0,90.0,1.0,0.0,0.0,1.0,20.23,99.51011590126248,2.0485825635453776,273.99135499381475,1,7742,training
-A-54,"1,3-bis(prop-1-en-2-yl)benzene","InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3",IBVPVTPPYGGAEL-UHFFFAOYSA-N,CC(=C)c1cccc(c1)C(C)=C,-4.4511392252,0.0,1,G1,158.24399999999994,3.7528000000000015,55.85800000000003,12.0,0.0,0.0,0.0,2.0,62.0,1.0,0.0,0.0,1.0,0.0,74.24184974150809,3.121805775248301,289.3151246505104,1,7742,training
-A-56,"ethenyl 2,2-dimethyloctanoate","InChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4/h5H,1,6-10H2,2-4H3",TVFJAZCVMOXQRK-UHFFFAOYSA-N,CC(C)(C)CCCCCC(=O)OC=C,-4.581332510899999,0.0,1,G1,198.306,3.6697000000000015,58.82900000000004,14.0,2.0,0.0,2.0,6.0,82.0,0.0,0.0,0.0,0.0,26.3,87.33907858355865,3.2972151107499355,177.25097565253358,1,7742,training
-A-58,1-tert-butyl-4-methylbenzene,"InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3",QCWXDVFBZVHKLV-UHFFFAOYSA-N,Cc1ccc(cc1)C(C)(C)C,-4.4720217682,0.0484550064999997,2,G3,148.249,3.292520000000001,49.87900000000003,11.0,0.0,0.0,0.0,0.0,60.0,1.0,0.0,0.0,1.0,0.0,69.25611369147998,2.993754788259927,223.21037742768323,1,7742,training
-A-61,cyclohexanecarboxylic acid,"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",NZNMSOFKMUBTKW-UHFFFAOYSA-N,OC(=O)C1CCCCC1,-1.445031941,0.1824840295000001,2,G3,128.17100000000002,1.6513,34.21079999999999,9.0,1.0,1.0,2.0,1.0,52.0,0.0,1.0,1.0,1.0,37.3,54.87882841291975,2.312191533568197,103.48377837619049,1,7742,training
-A-62,"pentasodium 5-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-3-[(E)-2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate","InChI=1S/C31H24ClN7O19S6.5Na/c32-29-35-30(33-16-3-1-4-17(13-16)59(41,42)10-9-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)11-15-12-24(62(49,50)51)26(27(40)25(15)22)39-38-21-8-7-19-20(28(21)63(52,53)54)5-2-6-23(19)61(46,47)48;;;;;/h1-8,11-14,38H,9-10H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37);;;;;/q;5*+1/p-5/b39-26+;;;;;",NVNQRAOQGCJYDU-QUSWNXLDSA-I,[Na+].[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)OCC[S](=O)(=O)c1cccc(Nc2nc(Cl)nc(Nc3cc(cc4C=C(\C(=N/Nc5ccc6c(cccc6[S]([O-])(=O)=O)c5[S]([O-])(=O)=O)C(=O)c34)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n2)c1,-0.4108977358,0.0,1,G1,1136.3280000000002,-14.301299999999994,212.88839999999985,69.0,26.0,3.0,38.0,15.0,340.0,5.0,0.0,1.0,6.0,433.56,507.5754717478887,4.760995252287465e-06,3615.453397418397,1,7742,training
-A-63,"N,N'-bis(3-phenylprop-2-en-1-ylidene)hexane-1,6-diamine","InChI=1S/C24H28N2/c1(9-19-25-21-11-17-23-13-5-3-6-14-23)2-10-20-26-22-12-18-24-15-7-4-8-16-24/h3-8,11-18,21-22H,1-2,9-10,19-20H2/b17-11+,18-12+,25-21?,26-22?",ATPFMBHTMKBVLS-NCDJPSHJSA-N,C(CCCN=C\C=C\c1ccccc1)CCN=C/C=C/c2ccccc2,-3.8937390711,0.0,1,G1,344.502,6.115200000000006,116.13800000000003,26.0,2.0,0.0,2.0,11.0,134.0,2.0,0.0,0.0,2.0,24.72,157.27924160567198,1.4423245647333978,634.005206577911,1,7742,training
-A-65,"2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol","InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3",FQUNFJULCYSSOP-UHFFFAOYSA-N,CC(C)(C)CC(C)(C)c1cc(Cc2cc(cc(n3nc4ccccc4n3)c2O)C(C)(C)CC(C)(C)C)c(O)c(c1)n5nc6ccccc6n5,-7.973715535399999,1.855923840245174,3,G4,658.8910000000001,9.583999999999996,198.0615999999994,49.0,8.0,2.0,8.0,8.0,256.0,6.0,0.0,0.0,6.0,101.88,289.349168262918,1.5526911798946943,1937.716888128168,1,7742,training
-A-68,[2-({4-[(E)-2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl]trimethylazanium chloride,"InChI=1S/C19H25ClN5O2.ClH/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20;/h6-11,14H,5,12-13H2,1-4H3;1H/q+1;/p-1",ZFRUNHQZTYGGDY-UHFFFAOYSA-M,[Cl-].CCN(CC[N+](C)(C)C)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+]([O-])=O,-3.0386996230000003,0.0,1,G1,426.3480000000001,2.200100000000001,109.51080000000007,28.0,5.0,0.0,9.0,8.0,152.0,2.0,0.0,0.0,2.0,71.1,176.32884399975933,3.919994885340289e-06,820.0639648889835,1,7742,training
-A-69,"2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole","InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2",MHKLKWCYGIBEQF-UHFFFAOYSA-N,C1CN(CCO1)Sc2sc3ccccc3n2,-3.8109627954,0.0,1,G1,252.364,2.635600000000001,67.86900000000003,16.0,5.0,0.0,5.0,2.0,84.0,2.0,1.0,1.0,3.0,25.36,102.55888264235138,1.7778971173782272,446.544227692605,1,7742,training
-A-71,"tetrasodium 7-[(E)-2-[2-(carbamoylamino)-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl]naphthalene-1,3,6-trisulfonate","InChI=1S/C28H24ClN9O16S5.4Na/c29-25-34-27(31-15-2-1-3-17(10-15)55(40,41)7-6-54-59(51,52)53)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(48,49)50)8-18(56(42,43)44)12-23(19)57(45,46)47;;;;/h1-5,8-13H,6-7H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36);;;;/q;4*+1/p-4",UIEBGVDTKLYGTN-UHFFFAOYSA-J,[Na+].[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(c3)[S](=O)(=O)CCO[S]([O-])(=O)=O)n2)ccc1N=Nc4cc5c(cc(cc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc4[S]([O-])(=O)=O,-0.4261364852,0.0,1,G1,1026.263,-9.94980000000002,197.20809999999983,63.0,23.0,4.0,35.0,15.0,314.0,5.0,0.0,0.0,5.0,414.74,451.0552539930664,4.961244189438353e-06,3157.9320304830944,1,7742,training
-A-72,"disodium 7-{[4-chloro-6-(dodecylamino)-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate","InChI=1S/C37H42ClN9O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-22-39-36-41-35(38)42-37(43-36)40-29-18-21-31-25(23-29)24-32(56(52,53)54)33(34(31)48)47-46-27-14-12-26(13-15-27)44-45-28-16-19-30(20-17-28)55(49,50)51;;/h12-21,23-24,48H,2-11,22H2,1H3,(H,49,50,51)(H,52,53,54)(H2,39,40,41,42,43);;/q;2*+1/p-2",VDKPMRJPMMEELL-UHFFFAOYSA-L,[Na+].[Na+].CCCCCCCCCCCCNc1nc(Cl)nc(Nc2ccc3c(O)c(N=Nc4ccc(cc4)N=Nc5ccc(cc5)[S]([O-])(=O)=O)c(cc3c2)[S]([O-])(=O)=O)n1,-3.358911212,0.0,1,G1,868.35,4.107200000000002,211.2285999999996,58.0,16.0,3.0,21.0,20.0,296.0,5.0,0.0,0.0,5.0,246.79999999999995,386.4974508858,4.499988308032798e-06,2411.4689731610074,1,7742,training
-A-73,S-ethyl dipropylthiocarbamate,"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3",GUVLYNGULCJVDO-UHFFFAOYSA-N,CCCN(CCC)C(=O)SCC,-2.7031744039,0.01873641255,2,G3,189.324,2.9815000000000014,55.68300000000004,12.0,2.0,0.0,3.0,5.0,72.0,0.0,0.0,0.0,0.0,20.31,79.70325373861478,3.81079475517114,121.69694286392864,1,7742,training
-A-74,2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane,"InChI=1S/C14H24O4/c1-2-12(6-16-8-14-10-18-14)4-3-11(1)5-15-7-13-9-17-13/h11-14H,1-10H2",VQMQXWYQIIUJIT-UHFFFAOYSA-N,C1CC(CCC1COCC2CO2)COCC3CO3,-1.8357972344,0.0,1,G1,256.342,1.6236,66.56600000000006,18.0,4.0,0.0,4.0,8.0,104.0,0.0,3.0,3.0,3.0,43.52,108.92018597242529,1.2067216869131905,216.178546460492,1,7742,training
-A-76,pentacalcium hydroxide triphosphate,"InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10",XYJRXVWERLGGKC-UHFFFAOYSA-D,[OH-].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O,-4.1419008964,1.0438883114499995,2,G2,502.3070000000002,-10.5546,53.52530000000001,21.0,13.0,0.0,21.0,0.0,104.0,0.0,0.0,0.0,0.0,288.75,268.242500418216,-1.2857142818470984e-08,213.83899476132476,1,7742,training
-A-77,"6H-dibenzo[c,e][1,2]oxaphosphinine 6-oxide",InChI=1S/C12H8O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8H/q+1,DWSWCPPGLRSPIT-UHFFFAOYSA-N,O=[P+]1Oc2ccccc2c3ccccc13,-1.7796231349,0.0,1,G1,215.168,4.328400000000002,61.32650000000002,15.0,2.0,0.0,3.0,0.0,72.0,3.0,0.0,0.0,3.0,30.21,86.97796986821221,2.702246345245809,700.3760069281869,1,7742,training
-A-79,ethenyl benzoate,"InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2",KOZCZZVUFDCZGG-UHFFFAOYSA-N,C=COC(=O)c1ccccc1,-2.6229591952,0.0,1,G1,148.16099999999997,1.9869,42.054500000000026,11.0,2.0,0.0,2.0,2.0,56.0,1.0,0.0,0.0,1.0,26.3,65.11169376005317,2.7666051691783182,251.52506007307375,1,7742,training
-A-80,methyl 4-tert-butylbenzoate,"InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3",UPIJOAFHOIWPLT-UHFFFAOYSA-N,COC(=O)c1ccc(cc1)C(C)(C)C,-3.7398163758,0.0,1,G1,192.258,2.770700000000001,56.48150000000004,14.0,2.0,0.0,2.0,1.0,76.0,1.0,0.0,0.0,1.0,26.3,84.89612313542725,2.9499840415194707,317.1701202996886,1,7742,training
-A-81,"2,2-dimethyl-3-(3-methylphenyl)propan-1-ol","InChI=1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3",FYMOBFDUZIDKMI-UHFFFAOYSA-N,Cc1cccc(CC(C)(C)CO)c1,-2.8265354685000004,0.0,1,G1,178.275,2.556020000000001,55.74980000000004,13.0,1.0,1.0,1.0,3.0,72.0,1.0,0.0,0.0,1.0,20.23,80.41528955807264,2.743151502071168,276.2078950935822,1,7742,training
-A-83,"(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate","InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-",HIGQPQRQIQDZMP-FLIBITNWSA-N,CC(=O)OC\C=C(C)/CCC=C(C)C,-3.7549532157,0.0,1,G1,196.29,3.242200000000002,59.05500000000004,14.0,2.0,0.0,2.0,5.0,80.0,0.0,0.0,0.0,0.0,26.3,86.64947555137438,3.670448527133007,232.70628424348945,1,7742,training
-A-91,2-(2-phenylphenoxy)ethyl prop-2-enoate,"InChI=1S/C17H16O3/c1-2-17(18)20-13-12-19-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h2-11H,1,12-13H2",VAZQKPWSBFZARZ-UHFFFAOYSA-N,C=CC(=O)OCCOc1ccccc1c2ccccc2,-3.9515188418,0.0,1,G1,268.312,3.4616000000000016,78.52900000000004,20.0,3.0,0.0,3.0,6.0,102.0,2.0,0.0,0.0,2.0,35.53,118.01221742441732,2.0182771604006757,575.7988048405728,1,7742,training
-A-94,"3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate","InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2",JOBBTVPTPXRUBP-UHFFFAOYSA-N,SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,-5.1231687481,0.0182445359681366,3,G5,488.67100000000033,1.4251999999999998,120.14900000000004,29.0,12.0,4.0,12.0,16.0,168.0,0.0,0.0,0.0,0.0,105.20000000000002,192.2988608299848,5.354117665280892,436.0525055103621,1,7742,training
-A-100,"4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol","InChI=1S/C19H24O2/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16/h7-10,20-21H,1-6H3",ODJUOZPKKHIEOZ-UHFFFAOYSA-N,Cc1cc(cc(C)c1O)C(C)(C)c2cc(C)c(O)c(C)c2,-4.952868802799999,0.0,1,G1,284.399,4.657380000000004,87.28960000000004,21.0,2.0,2.0,2.0,2.0,112.0,2.0,0.0,0.0,2.0,40.46,126.63155963072929,2.614907029381243,591.197920970157,1,7742,training
-A-101,"1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate","InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3",DCXXMTOCNZCJGO-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,-5.4730005799,0.0,1,G1,891.500999999999,18.769099999999984,270.43599999999896,63.0,6.0,0.0,6.0,53.0,374.0,0.0,0.0,0.0,0.0,78.9,393.0012114226912,4.296169818216157,885.5832274818622,1,7742,training
-A-106,"ethyl 3,5,5-trimethylhexanoate","InChI=1S/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3",NMZMQQBBZRGLPJ-UHFFFAOYSA-N,CCOC(=O)CC(C)CC(C)(C)C,-3.8230431676,0.025392856001213,3,G5,186.295,3.0119000000000016,54.48600000000005,13.0,2.0,0.0,2.0,4.0,78.0,0.0,0.0,0.0,0.0,26.3,81.66373950134626,3.740275419955663,155.96343903735325,1,7742,training
-A-111,5-Ethyl-2-methylpyridine,"InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3",NTSLROIKFLNUIJ-UHFFFAOYSA-N,CCc1ccc(C)nc1,-1.0042604536,0.0,1,G1,121.18299999999998,1.95242,38.35200000000001,9.0,1.0,0.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,12.89,55.7458774436333,2.881555877646136,176.26405299160075,1,7742,training
-A-113,"(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-2-hydroxypropanoate","InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10+,11+,12-/m1/s1",UJNOLBSYLSYIBM-NOOOWODRSA-N,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)O,-2.9799872046,0.0,1,G1,228.332,2.3712000000000004,62.90380000000005,16.0,3.0,1.0,3.0,3.0,94.0,0.0,1.0,1.0,1.0,46.53,98.18202632880626,2.6073457888093308,235.3322056507385,1,7742,training
-A-115,"disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate","InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2",FPAYXBWMYIMERV-UHFFFAOYSA-L,[Na+].[Na+].Cc1ccc(Nc2ccc(Nc3ccc(C)cc3[S]([O-])(=O)=O)c4C(=O)c5ccccc5C(=O)c24)c(c1)[S]([O-])(=O)=O,-1.4270312571,0.0,1,G1,622.5880000000003,-1.6177599999999943,144.59879999999987,42.0,10.0,2.0,14.0,6.0,204.0,4.0,0.0,1.0,5.0,172.59999999999997,286.563462874555,2.419997657277347e-06,1836.5953336473767,1,7742,training
-A-117,2-phenoxyethyl 2-methylprop-2-enoate,"InChI=1S/C12H14O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3",CEXQWAAGPPNOQF-UHFFFAOYSA-N,CC(=C)C(=O)OCCOc1ccccc1,-2.9526471698,0.0,1,G1,206.241,2.1847000000000003,57.71000000000004,15.0,3.0,0.0,3.0,5.0,80.0,1.0,0.0,0.0,1.0,35.53,89.32006533274989,2.177249866158138,329.98028532933694,1,7742,training
-A-122,(2-phenoxyethoxy)benzene,"InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2",XCSGHNKDXGYELG-UHFFFAOYSA-N,C(COc1ccccc1)Oc2ccccc2,-3.9885265275,0.0,1,G1,214.264,3.144400000000002,63.87400000000004,16.0,2.0,0.0,2.0,5.0,82.0,2.0,0.0,0.0,2.0,18.46,95.445472013368,1.6982174709605096,356.0952225964737,1,7742,training
-A-123,"4-[(4-amino-2-chloro-3,5-diethylphenyl)methyl]-3-chloro-2,6-diethylaniline","InChI=1S/C21H28Cl2N2/c1-5-12-9-14(18(22)16(7-3)20(12)24)11-15-10-13(6-2)21(25)17(8-4)19(15)23/h9-10H,5-8,11,24-25H2,1-4H3",VIOMIGLBMQVNLY-UHFFFAOYSA-N,CCc1cc(Cc2cc(CC)c(N)c(CC)c2Cl)c(Cl)c(CC)c1N,-7.2780387128,0.0,1,G1,379.37500000000017,5.998200000000005,112.04680000000003,25.0,2.0,2.0,4.0,6.0,136.0,2.0,0.0,0.0,2.0,52.04,161.05929020291927,2.60526632304541,716.9411214738501,1,7742,training
-A-124,"sodium 1-amino-9,10-dioxo-4-({2,4,6-trimethyl-3-[(phenylformamido)methyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C31H27N3O6S.Na/c1-16-13-17(2)28(18(3)22(16)15-33-31(37)19-9-5-4-6-10-19)34-23-14-24(41(38,39)40)27(32)26-25(23)29(35)20-11-7-8-12-21(20)30(26)36;/h4-14,34H,15,32H2,1-3H3,(H,33,37)(H,38,39,40);/q;+1/p-1",OFHDOLUPOLKDSG-UHFFFAOYSA-M,[Na+].Cc1cc(C)c(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S]([O-])(=O)=O)c(C)c1CNC(=O)c5ccccc5,-1.4396051212999998,0.0,1,G1,591.6210000000003,1.5511600000000008,153.6724999999998,42.0,8.0,3.0,11.0,6.0,208.0,4.0,0.0,1.0,5.0,158.48999999999998,265.1176663820488,4.049991229594891e-06,1889.0811835864984,1,7742,training
-A-125,2-propylpentanoic acid,"InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",NIJJYAXOARWZEE-UHFFFAOYSA-N,CCCC(CCC)C(O)=O,-1.8579774272,0.0,1,G1,144.214,2.2874,40.9418,10.0,1.0,1.0,2.0,5.0,60.0,0.0,0.0,0.0,0.0,37.3,62.24960168084558,3.609578052682948,93.43071362054202,1,7742,training
-A-127,zinc di(benzothiazol-2-yl) disulphide,"InChI=1S/2C7H5NS2.Zn/c2*9-7-8-5-3-1-2-4-6(5)10-7;/h2*1-4H,(H,8,9);/q;;+2/p-2",PGNWIWKMXVDXHP-UHFFFAOYSA-L,[Zn++].[S-]c1sc2ccccc2n1.[S-]c3sc4ccccc4n3,-4.285895804,0.0,1,G1,397.8900000000001,4.401700000000002,90.502,21.0,6.0,0.0,7.0,0.0,100.0,4.0,0.0,0.0,4.0,25.78,153.77114141464494,1.4666666475555558e-07,718.0672908331296,1,7742,training
-A-128,2-(2-{[2-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane; 2-(2-{[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane; 2-(4-{[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane,"InChI=1S/C6H6O.C3H5ClO.CH2O/c7-6-4-2-1-3-5-6;4-1-3-2-5-3;1-2/h1-5,7H;3H,1-2H2;1H2",IRJIVOLJTYKLEH-UHFFFAOYSA-N,Oc1ccccc1.ClCC2CO2.C=O,-4.0347567611,0.0,1,G1,216.66399999999996,1.8313,55.68780000000003,14.0,3.0,1.0,4.0,1.0,78.0,1.0,1.0,1.0,2.0,49.83,88.26957003924096,2.130555535119513e-07,224.06853695944784,1,7742,training
-A-134,2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid,"InChI=1S/C15H16O2.C4H6O2.C3H5ClO/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-3(2)4(5)6;4-1-3-2-5-3/h3-10,16-17H,1-2H3;1H2,2H3,(H,5,6);3H,1-2H2",HXMNCTCIJUKTBN-UHFFFAOYSA-N,CC(=C)C(O)=O.CC(C)(c1ccc(O)cc1)c2ccc(O)cc2.ClCC3CO3,-5.229282852,0.0,1,G1,406.9060000000002,4.694800000000003,111.25140000000005,28.0,4.0,3.0,6.0,4.0,152.0,2.0,1.0,1.0,3.0,90.29,170.41518140389243,2.9134386371409065e-07,703.0190510341763,1,7742,training
-A-141,2H-chromen-2-one,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,O=C1Oc2ccccc2C=C1,-1.8860303607,0.6405071007775657,3,G4,146.14499999999998,1.793,42.484000000000016,11.0,2.0,0.0,2.0,0.0,54.0,2.0,0.0,0.0,2.0,30.21,63.07940657528497,2.9353507979720246,428.5108208761056,1,7742,training
-A-143,"hydrogen [4-[[4-(diethylamino)-o-tolyl][4-[ethyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobenzyl)ammonium, sodium salt","InChI=1S/C42H47N3O6S2.Na/c1-6-43(7-2)38-24-25-41(31(5)26-38)42(34-16-20-36(21-17-34)44(8-3)29-32-12-10-14-39(27-32)52(46,47)48)35-18-22-37(23-19-35)45(9-4)30-33-13-11-15-40(28-33)53(49,50)51;/h10-28H,6-9,29-30H2,1-5H3,(H-,46,47,48,49,50,51);/q;+1/p-1",IXNUVCLIRYUKFB-UHFFFAOYSA-M,[Na+].CCN(CC)c1ccc([C+](c2ccc(cc2)N(CC)Cc3cccc(c3)[S]([O-])(=O)=O)c4ccc(cc4)N(CC)Cc5cccc(c5)[S]([O-])(=O)=O)c(C)c1,-0.6229779303,0.0,1,G1,775.969,4.725610000000006,210.43139999999937,54.0,9.0,0.0,12.0,16.0,278.0,5.0,0.0,0.0,5.0,124.12,342.9892579699156,6.497975199208905e-06,2098.8026452419267,1,7742,training
-A-145,disodium 5-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate,"InChI=1S/C32H26N8O8S2.2Na/c1-19-29(31(41)39(37-19)23-9-5-3-6-10-23)35-33-21-13-15-25(27(17-21)49(43,44)45)26-16-14-22(18-28(26)50(46,47)48)34-36-30-20(2)38-40(32(30)42)24-11-7-4-8-12-24;;/h3-18,29-30H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2",ZRYQXQUPWQNYSX-UHFFFAOYSA-L,[Na+].[Na+].CC1=NN(C(=O)C1N=Nc2ccc(c3ccc(cc3[S]([O-])(=O)=O)N=NC4C(=NN(C4=O)c5ccccc5)C)c(c2)[S]([O-])(=O)=O)c6ccccc6,-1.642781181,0.0,1,G1,758.7060000000004,-1.0801999999999898,178.48639999999966,52.0,14.0,0.0,20.0,9.0,254.0,4.0,0.0,2.0,6.0,229.18,342.0618158529712,3.0249947070847395e-06,2210.600386427988,1,7742,training
-A-146,"(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate","InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1",KGEKLUUHTZCSIP-JFGNBEQYSA-N,CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C,-3.0887781924,0.0,1,G1,196.29,2.7643000000000013,54.78300000000005,14.0,2.0,0.0,2.0,1.0,80.0,0.0,2.0,2.0,2.0,26.3,86.01701930868443,2.225540267260561,269.49529453537843,1,7742,training
-A-148,2-methyl-1-phenylpropan-2-yl butanoate,"InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3",SHSGYHAHMQLYRB-UHFFFAOYSA-N,CCCC(=O)OC(C)(C)Cc1ccccc1,-4.1359426126,0.0,1,G1,220.312,3.3510000000000018,65.22500000000005,16.0,2.0,0.0,2.0,5.0,88.0,1.0,0.0,0.0,1.0,26.3,97.6260073642205,2.5449203918758574,327.84839499722005,1,7742,training
-A-150,"disodium 4,4'-[(2,4-dihydroxy-1,3-phenylene)didiazene-2,1-diyl]dinaphthalene-1-sulfonate","InChI=1S/C26H18N4O8S2.2Na/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20;;/h1-14,27-28H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b29-21+,30-25+;;",UTIACSXEVKXHPT-XALLQCHJSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1ccc(N\N=C\2C=CC(=O)C(=N/Nc3ccc(c4ccccc34)[S]([O-])(=O)=O)\C2=O)c5ccccc15,-2.6038411441,0.0,1,G1,622.5480000000001,-4.739199999999995,143.54779999999985,42.0,12.0,2.0,16.0,6.0,202.0,5.0,0.0,0.0,5.0,197.32,282.1466774400944,2.4199974202278325e-06,2288.2512584705014,1,7742,training
-A-153,1-[(1-propoxypropan-2-yl)oxy]propan-2-ol,"InChI=1S/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3",WEZPLQKRXDBPEP-UHFFFAOYSA-N,CCCOCC(C)OCC(C)O,-0.0700526508,0.0,1,G1,176.25599999999997,1.1989,48.204800000000034,12.0,3.0,1.0,3.0,7.0,74.0,0.0,0.0,0.0,0.0,38.69,74.68011215421217,3.1531775862478155,93.77443751081736,1,7742,training
-A-158,"octadec-9-enoic acid - N-(2-aminoethyl)ethane-1,2-diamine (1:1)","InChI=1S/C18H34O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,1-6H2/b10-9-;",PYBPYUAKCDQFCS-KVVVOXFISA-N,CCCCCCCC\C=C/CCCCCCCC(O)=O.NCCNCCN,-4.4100874366000005,0.3986702441415569,4,G5,385.6370000000001,4.601900000000001,118.06630000000008,27.0,4.0,4.0,5.0,19.0,162.0,0.0,0.0,0.0,0.0,101.37,167.9046629813766,0.0,305.9330151827408,1,7742,training
-A-162,1-[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]pyridinium acetate,"InChI=1S/C21H21ClN5O2.C2H4O2/c1-2-26(15-14-25-12-4-3-5-13-25)18-8-6-17(7-9-18)23-24-21-11-10-19(27(28)29)16-20(21)22;1-2(3)4/h3-13,16H,2,14-15H2,1H3;1H3,(H,3,4)/q+1;/p-1",WQIDMVKHMHGZPN-UHFFFAOYSA-M,CCN(CC[n+]1ccccc1)c2ccc(cc2)N=Nc3ccc(cc3Cl)[N+]([O-])=O.CC([O-])=O,-1.5218900849,0.0,1,G1,469.92900000000026,4.233800000000003,123.92940000000009,33.0,7.0,0.0,10.0,8.0,172.0,3.0,0.0,0.0,3.0,115.11,196.28930415538943,8.900571395975501e-07,1087.7657079061817,1,7742,training
-A-167,diphenyl carbonate,InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,ROORDVPLFPIABK-UHFFFAOYSA-N,O=C(Oc1ccccc1)Oc2ccccc2,-4.2169166627,0.0,1,G1,214.22,3.264400000000002,59.53600000000003,16.0,3.0,0.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,35.53,93.24205199901516,1.9521941477943936,407.6186271235691,1,7742,training
-A-168,vinyl 2-ethylhexanoate,"InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3",IGBZOHMCHDADGY-UHFFFAOYSA-N,CCCCC(CC)C(=O)OC=C,-4.1519109764,0.0,1,G1,170.25199999999998,2.8895000000000017,49.59500000000003,12.0,2.0,0.0,2.0,6.0,70.0,0.0,0.0,0.0,0.0,26.3,74.6091943547654,3.7801924243186464,140.7740056622918,1,7742,training
-A-169,2-methyl-N-[(2-methylprop-2-enamido)methyl]prop-2-enamide,"InChI=1S/C9H14N2O2/c1-6(2)8(12)10-5-11-9(13)7(3)4/h1,3,5H2,2,4H3,(H,10,12)(H,11,13)",TURITJIWSQEMDB-UHFFFAOYSA-N,CC(=C)C(=O)NCNC(=O)C(C)=C,-1.1892367555,0.0,1,G1,182.223,0.3285,50.780400000000014,13.0,2.0,2.0,4.0,4.0,72.0,0.0,0.0,0.0,0.0,58.2,77.70235044593753,3.6893729618756304,230.34031643968072,1,7742,training
-A-170,"(1Z,5Z)-cycloocta-1,5-diene","InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-",VYXHVRARDIDEHS-QGTKBVGQSA-N,C\1C\C=C/CC\C=C1,-2.9659771733,0.0,1,G1,108.184,2.6728000000000014,36.748,8.0,0.0,0.0,0.0,0.0,44.0,0.0,0.0,1.0,1.0,0.0,50.90880861070806,2.285714285714285,72.60593781761291,1,7742,training
-A-171,(3-isocyanatopropyl)trimethoxysilane,"InChI=1S/C7H15NO4Si/c1-10-13(11-2,12-3)6-4-5-8-7-9/h4-6H2,1-3H3",FMGBDYLOANULLW-UHFFFAOYSA-N,CO[Si](CCCN=C=O)(OC)OC,-3.2569810012,0.0,1,G1,205.286,0.5903999999999998,49.19350000000003,13.0,5.0,0.0,6.0,7.0,76.0,0.0,0.0,0.0,0.0,57.120000000000005,79.07735682073559,3.8734286416774055,169.06669317043506,1,7742,training
-A-172,(3-chloropropyl)triethoxysilane,"InChI=1S/C9H21ClO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-9H2,1-3H3",KSCAZPYHLGGNPZ-UHFFFAOYSA-N,CCO[Si](CCCCl)(OCC)OCC,-3.3285834497000004,0.0,1,G1,240.80299999999997,2.6637000000000013,60.776000000000046,14.0,3.0,0.0,5.0,9.0,86.0,0.0,0.0,0.0,0.0,27.69,93.0536626905066,4.210670443406352,118.20592425326386,1,7742,training
-A-176,"1,2-dibutyl benzene-1,2-dicarboxylate","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,CCCCOC(=O)c1ccccc1C(=O)OCCCC,-4.3876832538,0.0572972635905897,5,G5,278.348,3.600400000000003,76.82300000000005,20.0,4.0,0.0,4.0,8.0,110.0,1.0,0.0,0.0,1.0,52.60000000000001,119.63095892256436,2.7123913375014235,398.85794216890986,1,7742,training
-A-177,"sodium 3-{[9,10-dioxo-4-({2,4,6-trimethyl-3-[(sodiooxy)sulfonyl]phenyl}amino)-9,10-dihydroanthracen-1-yl]amino}-2,4,6-trimethylbenzene-1-sulfonate","InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2",UHXQPQCJDDSMCB-UHFFFAOYSA-L,[Na+].[Na+].Cc1cc(C)c(c(C)c1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S]([O-])(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S]([O-])(=O)=O,-1.7922611704,0.0,1,G1,678.6960000000004,-0.3840799999999942,163.5467999999997,46.0,10.0,2.0,14.0,6.0,228.0,4.0,0.0,1.0,5.0,172.59999999999997,312.02323133214145,2.879996750903783e-06,2027.663602994645,1,7742,training
-A-178,"4-benzoylbenzene-1,2,3-triol","InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H",HTQNYBBTZSBWKL-UHFFFAOYSA-N,Oc1ccc(c(O)c1O)C(=O)c2ccccc2,-3.3451078238,0.0,1,G1,230.219,2.0343999999999998,61.31090000000003,17.0,4.0,3.0,4.0,2.0,86.0,2.0,0.0,0.0,2.0,77.75999999999999,97.39766279658942,2.492154135657027,561.1321875173596,1,7742,training
-A-184,{2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy}boronic acid 2-hydroxy-3-{[hydroxy({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}propyl (9Z)-octadec-9-enoate 3-{[bis({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}-2-hydroxypropyl (9Z)-octadec-9-enoate,"InChI=1S/C63H117BO12.C42H79BO9.C21H41BO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(68)71-52-58(65)55-74-64(75-56-59(66)53-72-62(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)76-57-60(67)54-73-63(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(46)49-35-39(44)37-51-43(48)52-38-40(45)36-50-42(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)27-18-20(23)19-28-22(25)26/h25-30,58-60,65-67H,4-24,31-57H2,1-3H3;17-20,39-40,44-45,48H,3-16,21-38H2,1-2H3;9-10,20,23,25-26H,2-8,11-19H2,1H3/b28-25-,29-26-,30-27-;19-17-,20-18-;10-9-",VBCPUMZLCRUHTJ-VVUJETCRSA-N,CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COB(O)O.CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COB(O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC.CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COB(OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC,-5.345705158,0.0,1,G1,2216.691000000001,29.64000000000008,638.1372000000025,156.0,27.0,9.0,30.0,120.0,912.0,0.0,0.0,0.0,0.0,395.25000000000006,952.4933598980932,-2.507397542147205e-06,2927.0601180034787,1,7742,training
-A-188,4-(decanoyloxy)benzoic acid,"InChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3,(H,19,20)",QTMHHQFADWIZCP-UHFFFAOYSA-N,CCCCCCCCCC(=O)Oc1ccc(cc1)C(O)=O,-5.424547549700001,0.0,1,G1,292.37500000000006,4.430900000000003,81.64630000000005,21.0,3.0,1.0,4.0,10.0,116.0,1.0,0.0,0.0,1.0,63.6,125.67658955965013,2.1686226890039664,436.6082594494218,1,7742,training
-A-189,"4,4,13,13-tetraethoxy-3,14-dioxa-8,9-dithia-4,13-disilahexadecane","InChI=1S/C18H42O6S2Si2/c1-7-19-27(20-8-2,21-9-3)17-13-15-25-26-16-14-18-28(22-10-4,23-11-5)24-12-6/h7-18H2,1-6H3",FBBATURSCRIBHN-UHFFFAOYSA-N,CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC,-5.676541808600001,0.0,1,G1,474.8340000000004,5.244800000000006,125.02800000000008,28.0,8.0,0.0,10.0,21.0,170.0,0.0,0.0,0.0,0.0,55.38000000000001,182.77266615089707,4.137940540514776,289.9984127700166,1,7742,training
-A-191,3-methylbutyl (2E)-3-(4-methoxyphenyl)prop-2-enoate,"InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3/b9-6+",UBNYRXMKIIGMKK-RMKNXTFCSA-N,COc1ccc(\C=C\C(=O)OCCC(C)C)cc1,-5.4919252104,0.0,1,G1,248.32199999999995,3.2977000000000025,72.44200000000004,18.0,3.0,0.0,3.0,6.0,98.0,1.0,0.0,0.0,1.0,35.53,108.4148916759397,2.3983407616804877,390.7046703843559,1,7742,training
-A-192,2-(hexadecanoylamino)acetic acid,"InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)",KVTFEOAKFFQCCX-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC(=O)NCC(O)=O,-5.593122621900001,0.0445871950943068,3,G5,313.482,4.6685000000000025,90.95750000000008,22.0,2.0,2.0,4.0,16.0,130.0,0.0,0.0,0.0,0.0,66.4,135.61040710846353,3.107593513656218,279.5058337171213,1,7742,training
-A-193,"(1E,5E,9E)-cyclododeca-1,5,9-triene","InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7-,10-8+",ZOLLIQAKMYWTBR-UDIJVJLMSA-N,C\1C\C=C/CC\C=C/CC/C=C1,-5.3651562541,0.1989700042999995,2,G3,162.276,4.009200000000003,55.12200000000004,12.0,0.0,0.0,0.0,0.0,66.0,0.0,0.0,1.0,1.0,0.0,75.67897403611023,2.30411059848846,121.19311924156366,1,7742,training
-A-195,"bis({[bis(3,5,5-trimethylhexyl)carbamothioyl]sulfanyl})zinc","InChI=1S/2C19H39NS2.Zn/c2*1-15(13-18(3,4)5)9-11-20(17(21)22)12-10-16(2)14-19(6,7)8;/h2*15-16H,9-14H2,1-8H3,(H,21,22);/q;;+2/p-2",YRZWCIIGZCKHBM-UHFFFAOYSA-L,CC(CCN(CCC(C)CC(C)(C)C)C(=S)S[Zn]SC(=S)N(CCC(C)CC(C)(C)C)CCC(C)CC(C)(C)C)CC(C)(C)C,-6.1025269393,0.0,1,G1,754.6979999999995,13.388699999999975,214.935999999999,45.0,4.0,0.0,7.0,18.0,264.0,0.0,0.0,0.0,0.0,6.48,308.14172785807784,5.34545540362118,714.6494188420588,1,7742,training
-A-196,2-[4-(bromomethyl)phenyl]benzonitrile,"InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2",LFFIEVAMVPCZNA-UHFFFAOYSA-N,BrCc1ccc(cc1)c2ccccc2C#N,-6.6566491092,0.0,1,G1,272.14500000000004,4.120180000000003,69.22400000000003,16.0,1.0,0.0,2.0,2.0,78.0,2.0,0.0,0.0,2.0,23.79,103.47850884146428,2.4687472120822465,523.1767595439565,1,7742,training
-A-197,"2,2,6,6-tetramethylpiperidin-4-yl hexadecanoate 2,2,6,6-tetramethylpiperidin-4-yl octadecanoate","InChI=1S/C27H53NO2.C25H49NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)30-24-22-26(2,3)28-27(4,5)23-24;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-20-24(2,3)26-25(4,5)21-22/h24,28H,6-23H2,1-5H3;22,26H,6-21H2,1-5H3",KABHMUPUYPTLHI-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1.CCCCCCCCCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2,-6.214524895199999,1.0000000000000004,2,G2,819.3979999999995,15.420399999999969,250.6733999999988,58.0,6.0,2.0,6.0,32.0,344.0,0.0,2.0,2.0,2.0,76.66,361.9953267348446,5.81380906391017e-07,988.84852755604,1,7742,training
-A-198,N-(2-ethylhexyl)-7-methyloctanamide,"InChI=1S/C17H35NO/c1-5-7-12-16(6-2)14-18-17(19)13-10-8-9-11-15(3)4/h15-16H,5-14H2,1-4H3,(H,18,19)",CYJLFSMDQYFKRD-UHFFFAOYSA-N,CCCCC(CC)CNC(=O)CCCCCC(C)C,-5.731545252999999,0.0,1,G1,269.473,4.925500000000005,84.23870000000007,19.0,1.0,1.0,2.0,12.0,114.0,0.0,0.0,0.0,0.0,29.1,120.28970914182707,3.51254410984443,213.30760443279493,1,7742,training
-A-201,"1,1':4',1''-terphenyl",InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H,XJKSTNDFUHDPQJ-UHFFFAOYSA-N,c1ccc(cc1)c2ccc(cc2)c3ccccc3,-6.183335848,0.4618320760000003,2,G3,230.31,5.020600000000004,77.31400000000004,18.0,0.0,0.0,0.0,2.0,86.0,3.0,0.0,0.0,3.0,0.0,107.54559153162504,1.951466168669556,548.7160655475084,1,7742,training
-A-203,pyrene,InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,BBEAQIROQSPTKN-UHFFFAOYSA-N,c1cc2ccc3cccc4ccc(c1)c2c34,-6.1787966156,0.0588200189844963,3,G5,202.256,4.584000000000002,70.14600000000003,16.0,0.0,0.0,0.0,0.0,74.0,4.0,0.0,0.0,4.0,0.0,93.45542159483816,2.505955689360672,666.6198058168793,1,7742,training
-A-204,"1,4-dibutyl benzene-1,4-dicarboxylate","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",LQLQDKBJAIILIQ-UHFFFAOYSA-N,CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC,-6.40319542,0.688111365026897,6,G4,278.348,3.600400000000003,76.82300000000005,20.0,4.0,0.0,4.0,8.0,110.0,1.0,0.0,0.0,1.0,52.60000000000001,119.63095892256436,2.503712391104127,381.6079421689099,1,7742,training
-A-209,1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine,"InChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3",AVCKOFMRPAJEPN-UHFFFAOYSA-N,COc1ccc(cc1)N2CCN(CC2)c3ccc(cc3)[N+]([O-])=O,-6.9290130346000005,0.0,1,G1,313.357,2.930000000000001,90.51640000000005,23.0,5.0,0.0,6.0,4.0,120.0,2.0,1.0,1.0,3.0,58.85,134.59356503642826,1.617703495729324,662.487877093113,1,7742,training
-A-212,bis(8-methylnonyl) sebacate,"InChI=1S/C30H58O4/c1-27(2)21-15-9-7-13-19-25-33-29(31)23-17-11-5-6-12-18-24-30(32)34-26-20-14-8-10-16-22-28(3)4/h27-28H,5-26H2,1-4H3",OAXZVLMNNOOMGN-UHFFFAOYSA-N,CC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C,-7.2523945018,0.2754537344000001,2,G3,482.7900000000005,9.186800000000003,143.93399999999988,34.0,4.0,0.0,4.0,25.0,202.0,0.0,0.0,0.0,0.0,52.60000000000001,211.87270700443256,3.280659314844703,416.7216822476719,1,7742,training
-A-213,"6'-(dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one","InChI=1S/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3",XAAILNNJDMIMON-UHFFFAOYSA-N,CCCCN(CCCC)c1ccc2c(Oc3cc(C)c(Nc4ccccc4)cc3C25OC(=O)c6ccccc56)c1,-7.4042503575,0.3246185347020405,3,G5,532.6840000000002,8.713220000000003,161.1881999999996,40.0,5.0,1.0,5.0,9.0,204.0,4.0,0.0,2.0,6.0,50.8,236.3036951018622,1.512692154995918,1540.0231874767644,1,7742,training
-A-215,"2,2-difluoro-1,3-benzodioxole-4-carbaldehyde",InChI=1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H,NIBFJPXGNVPNHK-UHFFFAOYSA-N,FC1(F)Oc2cccc(C=O)c2O1,-2.1558333574,0.0,1,G1,186.113,1.8206,38.03250000000001,13.0,3.0,0.0,5.0,1.0,68.0,1.0,0.0,1.0,2.0,35.53,71.87513955967094,2.506530914969293,362.4068137607414,1,7742,training
-A-216,"1-amino-4-(ethylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile","InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3",ATXPWKWYLDEURI-UHFFFAOYSA-N,CCNc1cc(C#N)c(N)c2C(=O)c3ccccc3C(=O)c12,-7.6382805905,0.0,1,G1,291.31,2.3476800000000004,83.04010000000002,22.0,5.0,2.0,5.0,2.0,108.0,2.0,0.0,1.0,3.0,95.98,126.91275350619183,2.3868099542133567,862.938264047108,1,7742,training
-A-219,(3-aminopropyl)[(9Z)-octadec-9-en-1-yl]amine; bis((9Z)-octadec-9-enoic acid),"InChI=1S/C21H44N2.2C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,23H,2-8,11-22H2,1H3;2*9-10H,2-8,11-17H2,1H3,(H,19,20)/b3*10-9-",VTXWSJAEIWTHCL-DJNDIFCPSA-N,CCCCCCCC\C=C/CCCCCCCCNCCCN.CCCCCCCC\C=C/CCCCCCCC(O)=O.CCCCCCCC\C=C/CCCCCCCC(O)=O,-8.2501920599,0.0,1,G1,889.5329999999993,18.179299999999984,280.1686999999993,63.0,4.0,4.0,6.0,49.0,374.0,0.0,0.0,0.0,0.0,112.65,393.92012722964535,-8.602325292505161e-07,883.0930024861892,1,7742,training
-A-220,"2-ethylhexyl 4-[(4-{[4-(tert-butylcarbamoyl)phenyl]amino}-6-[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl)amino]benzoate","InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)",OSCJHTSDLYVCQC-UHFFFAOYSA-N,CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(cc3)C(=O)NC(C)(C)C)nc(Nc4ccc(cc4)C(=O)OCC(CC)CCCC)n2)cc1,-8.1852587653,0.4119543704500001,2,G3,765.9999999999998,10.377099999999992,223.3972999999993,56.0,11.0,4.0,12.0,21.0,300.0,4.0,0.0,0.0,4.0,156.45999999999998,331.5664038052276,1.500952066139594,1746.2812771982633,1,7742,training
-A-225,"2-(2,6-dimethylphenoxy)acetic acid","InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)",MLBCURLNKYKBEQ-UHFFFAOYSA-N,Cc1cccc(C)c1OCC(O)=O,-2.2566445306,0.4791308000418823,3,G5,180.203,1.76684,49.04680000000002,13.0,2.0,1.0,3.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,76.96047265883006,2.806920561742865,297.69593883291583,1,7742,training
-A-227,"({bis[(2-ethylhexanoyl)oxy]-2,4-dioxa-3-bora-1,5-dicobaltapentan-3-yl}oxy)cobaltio 2-ethylhexanoate","InChI=1S/3C8H16O2.BO3.3Co/c3*1-3-5-6-7(4-2)8(9)10;2-1(3)4;;;/h3*7H,3-6H2,1-2H3,(H,9,10);;;;/q;;;-3;+1;+2;+3/p-3",HRNSQLGPRFFUNA-UHFFFAOYSA-K,CCCCC(CC)C(=O)O[Co]OB(O[Co])O[Co](OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC,-1.8254561435,0.0,1,G1,665.226,6.037400000000007,127.2030000000001,37.0,9.0,0.0,13.0,23.0,225.0,0.0,0.0,0.0,0.0,106.59000000000005,243.45438907701453,5.268005358026134,600.2721926824928,1,7742,training
-A-228,"disodium 4-[(E)-2-[2,6-dihydroxy-3-(hydroxymethyl)-5-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonate","InChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21;;/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b30-22+,31-25+;;",TUQJHVRCALPCHU-CRVUNLCOSA-L,[Na+].[Na+].OCC1=CC(=N/Nc2ccc(c3ccccc23)[S]([O-])(=O)=O)\C(=O)/C(=N/Nc4ccc(c5ccccc45)[S]([O-])(=O)=O)C1=O,-0.8171647444,0.0,1,G1,652.5740000000003,-5.246899999999993,149.47059999999985,44.0,13.0,3.0,17.0,7.0,214.0,5.0,0.0,0.0,5.0,217.55,293.3058533066869,2.6449970249534545e-06,2360.006030938946,1,7742,training
-A-229,1-(4-hydroxyphenyl)ethan-1-one,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",TXFPEBPIARQUIG-UHFFFAOYSA-N,CC(=O)c1ccc(O)cc1,-1.1383824511,0.0,1,G1,136.14999999999998,1.5948,38.111300000000014,10.0,2.0,1.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,59.11704320052995,3.003400684579818,235.9394333808838,1,7742,training
-A-232,disodium 3-[(E)-2-{4-[(E)-2-(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]-2-hydroxybenzoate,"InChI=1S/C27H19N5O7S.2Na/c28-15-9-8-14-12-23(40(37,38)39)24(26(34)19(14)13-15)32-30-21-11-10-20(16-4-1-2-5-17(16)21)29-31-22-7-3-6-18(25(22)33)27(35)36;;/h1-13,33-34H,28H2,(H,35,36)(H,37,38,39);;/q;2*+1/p-2",QENJECLVTWIZIG-UHFFFAOYSA-L,[Na+].[Na+].Nc1ccc2cc(c(N=Nc3ccc(N=Nc4cccc(C([O-])=O)c4O)c5ccccc35)c(O)c2c1)[S]([O-])(=O)=O,-2.7868204517,0.0,1,G1,601.5080000000004,-0.9071999999999972,142.72569999999988,42.0,12.0,3.0,15.0,6.0,200.0,5.0,0.0,0.0,5.0,213.25,282.50696770757924,2.419997479123551e-06,2018.5725239864043,1,7742,training
-A-234,"6,10-dimethylundeca-3,5,9-trien-2-one","InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+",JXJIQCXXJGRKRJ-KOOBJXAQSA-N,CC(C)=CCC\C(C)=C\C=C\C(C)=O,-3.2972120668,0.0,1,G1,192.302,3.8243000000000023,62.24300000000004,14.0,1.0,0.0,1.0,5.0,78.0,0.0,0.0,0.0,0.0,17.07,87.21126940407984,3.896758106273965,262.9601502903715,1,7742,training
-A-237,2-amino-4-nitrophenol,"InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2",VLZVIIYRNMWPSN-UHFFFAOYSA-N,Nc1cc(ccc1O)[N+]([O-])=O,-2.2056018566,0.0080490716999999,2,G3,154.12499999999997,0.8825999999999998,39.17360000000001,11.0,4.0,2.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,89.38999999999999,62.21850329120549,3.1515496683060507,297.8789117242989,1,7742,training
-A-242,"5-nitro-1,3-dihydro-2H-benzimidazol-2-one","InChI=1S/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11)",DLJZIPVEVJOKHB-UHFFFAOYSA-N,[O-][N+](=O)c1ccc2NC(=O)Nc2c1,-3.2740875474,0.0,1,G1,179.135,0.7643999999999997,45.5738,13.0,3.0,2.0,6.0,1.0,66.0,2.0,0.0,0.0,2.0,91.79,71.35637387573655,2.7435199944853146,525.0074434240122,1,7742,training
-A-249,methyl 2-phenylacetate,"InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3",CRZQGDNQQAALAY-UHFFFAOYSA-N,COC(=O)Cc1ccccc1,-2.2114017234,0.0,1,G1,150.177,1.4021,42.16200000000003,11.0,2.0,0.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,26.3,65.80129679223744,2.57930229200732,228.57786591623355,1,7742,training
-A-251,lead; sulfuric acid; hydrate,"InChI=1S/H2O4S.H2O.Pb/c1-5(2,3)4;;/h(H2,1,2,3,4);1H2;",AWTSMFNITNKUQL-UHFFFAOYSA-N,O.[Pb].O[S](O)(=O)=O,-4.226296415899999,0.0,1,G1,323.29400000000004,-1.8583,23.5452,7.0,2.0,2.0,7.0,0.0,44.0,0.0,0.0,0.0,0.0,106.1,60.769487553703584,-7.999999835000003e-08,91.24856184822198,1,7742,training
-A-252,1-chloro-2-methyl-3-nitrobenzene,"InChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3",XCSNRORTQRKCHB-UHFFFAOYSA-N,Cc1c(Cl)cccc1[N+]([O-])=O,-3.2706864295,0.0,1,G1,171.58299999999997,2.556620000000001,42.84340000000001,11.0,2.0,0.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,43.14,68.75258718327504,3.2735808215375437,298.4920897763861,1,7742,training
-A-255,silicon(+4) cation tetraphosphate,"InChI=1S/4H3O4P.3Si/c4*1-5(2,3)4;;;/h4*(H3,1,2,3,4);;;/q;;;;3*+4/p-12",XLUBVTJUEUUZMR-UHFFFAOYSA-B,[Si+4].[Si+4].[Si+4].[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O,-3.0559869634,0.2953828934682944,3,G5,464.13800000000015,-12.4408,47.68800000000001,23.0,16.0,0.0,23.0,0.0,128.0,0.0,0.0,0.0,0.0,345.0,141.44160072063048,-2.8444444368395062e-08,291.9826350521752,1,7742,training
-A-256,1-chlorohexane,"InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3",MLRVZFYXUZQSRU-UHFFFAOYSA-N,CCCCCCCl,-3.1223887332,0.2279659777999998,2,G3,120.623,2.805500000000001,34.861999999999995,7.0,0.0,0.0,1.0,4.0,44.0,0.0,0.0,0.0,0.0,0.0,50.86722782669426,2.447472887876344,23.36099039894992,1,7742,training
-A-257,"2,2,2-trifluoroethyl methacrylate","InChI=1S/C6H7F3O2/c1-4(2)5(10)11-3-6(7,8)9/h1,3H2,2H3",QTKPMCIBUROOGY-UHFFFAOYSA-N,CC(=C)C(=O)OCC(F)(F)F,-2.2684756839,0.0,1,G1,168.11399999999998,1.668,31.82799999999999,11.0,2.0,0.0,5.0,2.0,64.0,0.0,0.0,0.0,0.0,26.3,61.64603210595768,3.726387419631054,171.15643408968742,1,7742,training
-A-262,octan-2-one,"InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3",ZPVFWPFBNIEHGJ-UHFFFAOYSA-N,CCCCCCC(C)=O,-2.1536963273,0.0518481636500001,2,G3,128.215,2.5458000000000007,39.440000000000005,9.0,1.0,0.0,1.0,5.0,54.0,0.0,0.0,0.0,0.0,17.07,57.45536792864957,2.828868134909685,76.63682062300136,1,7742,training
-A-263,2-[(E)-oct-2-enyl]butanedioic acid,"InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h6-7,10H,2-5,8-9H2,1H3,(H,13,14)(H,15,16)/b7-6+",QWBQTFQCJMOSPK-VOTSOKGWSA-N,CCCCC/C=C/CC(CC(O)=O)C(O)=O,-2.4042405739,0.0,1,G1,228.28799999999995,2.6885,61.27760000000003,16.0,2.0,2.0,4.0,9.0,92.0,0.0,0.0,0.0,0.0,74.6,95.97552295848756,3.831869773285756,245.403315334683,1,7742,training
-A-270,2-hydroxy-1-(4-{[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl}phenyl)-2-methylpropan-1-one,"InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3",PCKZAVNWRLEHIP-UHFFFAOYSA-N,CC(C)(O)C(=O)c1ccc(Cc2ccc(cc2)C(=O)C(C)(C)O)cc1,-4.536378597,0.0,1,G1,340.41900000000004,3.184600000000001,96.94660000000005,25.0,4.0,2.0,4.0,6.0,132.0,2.0,0.0,0.0,2.0,74.6,147.68448805961,2.1029093037385427,690.028727922111,1,7742,training
-A-273,"(octahydro-4,7-methano-1H-indenediyl)bis(methylene) diacrylate","InChI=1S/C18H24O4/c1-3-16(19)21-9-11-5-6-14-15-8-12(18(11)14)7-13(15)10-22-17(20)4-2/h3-4,11-15,18H,1-2,5-10H2",VEBCLRKUSAGCDF-UHFFFAOYSA-N,C=CC(=O)OCC1CCC2C3CC(CC3COC(=O)C=C)C12,-4.4930858187,0.0,1,G1,304.386,2.7432000000000007,81.72000000000004,22.0,4.0,0.0,4.0,6.0,120.0,0.0,3.0,3.0,3.0,52.6,131.096702106717,1.5455139584624158,483.4788280241413,1,7742,training
-A-276,1-(2-benzenesulfonamidophenyl)-3-phenylurea,"InChI=1S/C19H17N3O3S/c23-19(20-15-9-3-1-4-10-15)21-17-13-7-8-14-18(17)22-26(24,25)16-11-5-2-6-12-16/h1-14,22H,(H2,20,21,23)",BGLZECVIKIGPIF-UHFFFAOYSA-N,O=C(Nc1ccccc1)Nc2ccccc2N[S](=O)(=O)c3ccccc3,-4.5784028785,0.0,1,G1,367.43000000000006,4.131400000000002,102.7759,26.0,3.0,3.0,7.0,5.0,132.0,3.0,0.0,0.0,3.0,87.30000000000001,151.48241818930458,1.771000184408371,990.8075235823432,1,7742,training
-A-278,2-ethylhexyl prop-2-enoate,"InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3",GOXQRTZXKQZDDN-UHFFFAOYSA-N,CCCCC(CC)COC(=O)C=C,-4.2832046138,0.5088523068999999,2,G2,184.279,2.9320000000000013,54.46200000000004,13.0,2.0,0.0,2.0,7.0,76.0,0.0,0.0,0.0,0.0,26.3,80.974136469162,3.5789305606878026,152.16926858274718,1,7742,training
-A-280,"zinc bis[O,O-bis(2-ethylhexyl)] bis(dithiophosphate)","InChI=1S/2C16H35O2PS2.Zn/c2*1-5-9-11-15(7-3)13-17-19(20,21)18-14-16(8-4)12-10-6-2;/h2*15-16H,5-14H2,1-4H3,(H,20,21);/q;;+2/p-2",OECQDNKCDGGPFY-UHFFFAOYSA-L,[Zn++].CCCCC(CC)CO[P]([S-])(=S)OCC(CC)CCCC.CCCCC(CC)CO[P]([S-])(=S)OCC(CC)CCCC,-4.9288559714,0.0,1,G1,772.498,12.44509999999998,200.3319999999992,43.0,8.0,0.0,11.0,28.0,256.0,0.0,0.0,0.0,0.0,36.92,302.78961495145785,-7.27272693433886e-07,589.7531357226418,1,7742,training
-A-284,Tricyclodecanyl acetate,"InChI=1S/C12H18O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h8-12H,2-6H2,1H3",YKFHIJHJBUDXFP-UHFFFAOYSA-N,CC(=O)OC1CC2CC1C3CCCC23,-3.3380498278,0.0,1,G1,194.274,2.3742,52.59900000000004,14.0,2.0,0.0,2.0,1.0,78.0,0.0,3.0,3.0,3.0,26.3,85.0111881551552,1.734991160028816,261.04734401697993,1,7742,training
-A-285,ethanethiol,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",DNJIEGIFACGWOD-UHFFFAOYSA-N,CCS,-0.8459165595999999,0.1505136241498919,3,G5,62.137,0.9361,19.527,3.0,1.0,1.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,26.25925980562788,1.6329931618554523,2.754887502163468,1,7742,training
-A-293,3-({[({[(2-ethylhexyl)oxy]carbonyl}peroxy)carbonyl]oxy}methyl)heptane,"InChI=1S/C18H34O6/c1-5-9-11-15(7-3)13-21-17(19)23-24-18(20)22-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3",ZACVGCNKGYYQHA-UHFFFAOYSA-N,CCCCC(CC)COC(=O)OOC(=O)OCC(CC)CCCC,-2.5951754429,0.0,1,G1,346.46400000000017,5.640600000000006,91.47800000000008,24.0,6.0,0.0,6.0,12.0,142.0,0.0,0.0,0.0,0.0,71.06,145.64978740642525,3.8562187750791503,299.4706749870192,1,7742,training
-A-295,"3,7-dimethyloct-6-enal","InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1",NEHNMFOYXAPHSD-SNVBAGLBSA-N,C[C@H](CCC=C(C)C)CC=O,-3.243750947,0.0,1,G1,154.253,2.9579000000000013,48.51000000000003,11.0,1.0,0.0,1.0,5.0,64.0,0.0,0.0,0.0,0.0,17.07,69.49564912525854,3.376357362685052,131.80820345864822,1,7742,training
-A-297,3-[4-(propan-2-yl)phenyl]propanal,"InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3",RLEFOSDUWZYGOS-UHFFFAOYSA-N,CC(C)c1ccc(CCC=O)cc1,-3.3026567859,0.0,1,G1,176.259,2.9415000000000013,54.91600000000004,13.0,1.0,0.0,1.0,4.0,70.0,1.0,0.0,0.0,1.0,17.07,79.78257790592039,2.6363285021583334,258.95789509358224,1,7742,training
-A-298,1-bromobutane,"InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3",MPPPKRYCTPRNTB-UHFFFAOYSA-N,CCCCBr,-2.1977641867,0.0861179066500001,2,G3,137.01999999999998,2.1814,28.701999999999988,5.0,0.0,0.0,1.0,2.0,32.0,0.0,0.0,0.0,0.0,0.0,41.70162497666073,2.19060968716425,11.119415478763749,1,7742,training
-A-300,sodium hydrogen (2S)-2-dodecanamidopentanedioate,"InChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m0./s1",IWIUXJGIDSGWDN-UQKRIMTDSA-M,[Na+].CCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C([O-])=O,-3.6091104804,0.5543432323999999,2,G2,351.4190000000001,-0.989199999999996,85.65150000000006,24.0,4.0,2.0,7.0,15.0,134.0,0.0,0.0,0.0,0.0,106.53,166.6146204690186,0.0,362.8900644466383,1,7742,training
-A-301,[2-(1-propoxyethoxy)ethyl]benzene,"InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3",FMYCPRQGKSONCP-UHFFFAOYSA-N,CCCOC(C)OCCc1ccccc1,-3.3841929036,0.0,1,G1,208.301,3.0183000000000018,61.80300000000005,15.0,2.0,0.0,2.0,7.0,84.0,1.0,0.0,0.0,1.0,18.46,92.21308837928702,2.107711727425716,245.9726825324672,1,7742,training
-A-310,"1,4-dichloro-2-nitrobenzene",InChI=1S/C6H3Cl2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,RZKKOBGFCAHLCZ-UHFFFAOYSA-N,[O-][N+](=O)c1cc(Cl)ccc1Cl,-3.3642253983,0.375242360308355,3,G5,192.001,2.9016,43.11640000000001,11.0,2.0,0.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,43.14,72.6909112957601,3.232208870305491,300.6337992264624,1,7742,training
-A-311,"3,7-dimethylnon-6-en-1-yn-3-ol","InChI=1S/C11H18O/c1-5-10(3)8-7-9-11(4,12)6-2/h2,8,12H,5,7,9H2,1,3-4H3/b10-8+",OJXKWJPEGDDDHH-CSKARUKUSA-N,CC/C(C)=C/CCC(C)(O)C#C,-2.3027678878,0.0,1,G1,166.26399999999998,2.5071000000000003,52.73880000000003,12.0,1.0,1.0,1.0,4.0,68.0,0.0,0.0,0.0,0.0,20.23,75.49252828366666,3.791125458129256,193.53987717793927,1,7742,training
-A-314,3-(trimethoxysilyl)propyl 2-methylprop-2-enoate,"InChI=1S/C10H20O5Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5/h1,6-8H2,2-5H3",XDLMVUHYZWKMMD-UHFFFAOYSA-N,CO[Si](CCCOC(=O)C(C)=C)(OC)OC,-3.4779807224,2.210895307554977,3,G4,248.351,1.3739,61.97800000000004,16.0,5.0,0.0,6.0,8.0,94.0,0.0,0.0,0.0,0.0,53.99000000000001,97.70080287538792,3.8760841665973818,229.09922555893544,1,7742,training
-A-316,"4,4'-Isopropylidenediphenol, oligomeric reaction products with 1-chloro-2,3-epoxypropane, esters with acrylic acid","InChI=1S/C15H16O2.C3H5ClO.C3H4O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;4-1-3-2-5-3;1-2-3(4)5/h3-10,16-17H,1-2H3;3H,1-2H2;2H,1H2,(H,4,5)",RYSXGWPNVZQNNB-UHFFFAOYSA-N,CC(C)(c1ccc(O)cc1)c2ccc(O)cc2.OC(=O)C=C.ClCC3CO3,-3.6804449633,0.3855157545999998,2,G3,392.87900000000025,4.304700000000003,106.63440000000004,27.0,4.0,3.0,6.0,4.0,146.0,2.0,1.0,1.0,3.0,90.29,164.05023928949583,2.982272613623373e-07,671.7421158543812,1,7742,training
-A-320,"5-methyl-2-(4-methylphenyl)-2,3-dihydro-1H-pyrazol-3-one","InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-6H,7H2,1-2H3",IOQOLGUXWSBWHR-UHFFFAOYSA-N,Cc1ccc(cc1)N2N=C(C)CC2=O,-2.365667988,0.0,1,G1,188.23,2.10762,56.39100000000003,14.0,2.0,0.0,3.0,1.0,72.0,1.0,0.0,1.0,2.0,32.67,83.03709681429301,2.315498208959672,392.2534878984816,1,7742,training
-A-321,(4-formylphenyl)boronic acid,"InChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H",VXWBQOJISHAKKM-UHFFFAOYSA-N,OB(O)c1ccc(C=O)cc1,-2.2673846672,0.0,1,G1,149.94199999999998,-0.8211000000000004,41.65510000000002,11.0,3.0,2.0,4.0,2.0,56.0,1.0,0.0,0.0,1.0,57.53,64.43893885482291,2.90982279990154,242.3675282804537,1,7742,training
-A-322,4-methyl-4-phenylpentan-2-one,"InChI=1S/C12H16O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3",PFDVPCSDZXZDMF-UHFFFAOYSA-N,CC(=O)CC(C)(C)c1ccccc1,-2.337666283,0.0,1,G1,176.259,2.9433000000000016,54.76600000000004,13.0,1.0,0.0,1.0,3.0,70.0,1.0,0.0,0.0,1.0,17.07,79.78257790592039,2.870813133902019,285.2526032889556,1,7742,training
-A-323,pentyl propanoate,"InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3",TWSRVQVEYJNFKQ-UHFFFAOYSA-N,CCCCCOC(=O)CC,-2.2505224040000003,0.4852612020000001,2,G3,144.21399999999997,2.1298000000000004,40.775000000000006,10.0,2.0,0.0,2.0,5.0,60.0,0.0,0.0,0.0,0.0,26.3,62.568913158156434,2.9617756061821483,89.25838096618138,1,7742,training
-A-326,"Dodecan-1-ol, ethoxylated","InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3",SFNALCNOMXIBKG-UHFFFAOYSA-N,CCCCCCCCCCCCOCCO,-1.4593774078,0.0,1,G1,230.39199999999997,3.916200000000003,69.74880000000006,16.0,2.0,1.0,2.0,13.0,98.0,0.0,0.0,0.0,0.0,29.46,101.3912774966884,2.828262412638549,101.30296890880643,1,7742,training
-A-328,11-aminoundecanoic acid,"InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)",GUOSQNAUYHMCRU-UHFFFAOYSA-N,NCCCCCCCCCCC(O)=O,-2.4007753619,0.1963733118863878,5,G5,201.31,2.5406000000000004,58.24320000000004,14.0,2.0,2.0,3.0,10.0,84.0,0.0,0.0,0.0,0.0,63.32,86.68431872104816,2.884064614706359,137.24922110379617,1,7742,training
-A-332,"1,3-diethyl-1,3-diphenylurea","InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3",PZIMIYVOZBTARW-UHFFFAOYSA-N,CCN(C(=O)N(CC)c1ccccc1)c2ccccc2,-3.5256277962,0.0,1,G1,268.36,4.159400000000003,84.32000000000005,20.0,1.0,0.0,3.0,4.0,104.0,2.0,0.0,0.0,2.0,23.550000000000004,119.99439733799456,2.275576049153378,489.9311665998485,1,7742,training
-A-334,butyl 2-aminobenzoate,"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3",HUIYGGQINIVDNW-UHFFFAOYSA-N,CCCCOC(=O)c1ccccc1N,-3.3830205262,0.0,1,G1,193.246,2.2257,56.04490000000003,14.0,3.0,1.0,3.0,4.0,76.0,1.0,0.0,0.0,1.0,52.32,83.87107171804337,2.564465699481562,309.91077056340794,1,7742,training
-A-338,benzyl 2-hydroxybenzoate,"InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2",ZCTQGTTXIYCGGC-UHFFFAOYSA-N,Oc1ccccc1C(=O)OCc2ccccc2,-4.4139224059,0.0,1,G1,228.247,2.749200000000001,63.66830000000003,17.0,3.0,1.0,3.0,3.0,86.0,2.0,0.0,0.0,2.0,46.53,99.28768263610088,2.0128368037651727,505.8855887837592,1,7742,training
-A-339,tetrabutylstannane,"InChI=1S/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;",AFCAKJKUYFLYFK-UHFFFAOYSA-N,CCCC[Sn](CCCC)(CCCC)CCCC,-4.596065772,0.9802028191499996,2,G2,347.1750000000002,6.635600000000007,84.61400000000008,17.0,0.0,0.0,1.0,12.0,104.0,0.0,0.0,0.0,0.0,0.0,114.83073519399012,4.391491248304028,116.09439334885208,1,7742,training
-A-347,"6,8-bis(phenylamino)naphthalene-1-sulfonic acid","InChI=1S/C22H18N2O3S/c25-28(26,27)21-13-7-8-16-14-19(23-17-9-3-1-4-10-17)15-20(22(16)21)24-18-11-5-2-6-12-18/h1-15,23-24H,(H,25,26,27)",USFSONWQSVCJBO-UHFFFAOYSA-N,O[S](=O)(=O)c1cccc2cc(Nc3ccccc3)cc(Nc4ccccc4)c12,-4.6725029066,0.0,1,G1,390.4640000000001,5.573700000000003,113.21200000000005,28.0,4.0,3.0,6.0,5.0,140.0,4.0,0.0,0.0,4.0,78.42999999999999,162.95561644061692,1.9002706643591416,1224.8640543348304,1,7742,training
-A-348,di-tert-butyl sec-butylidene diperoxide,"InChI=1S/C12H26O4/c1-9-12(8,15-13-10(2,3)4)16-14-11(5,6)7/h9H2,1-8H3",HQOVXPHOJANJBR-UHFFFAOYSA-N,CCC(C)(OOC(C)(C)C)OOC(C)(C)C,-4.4507609201,0.0,1,G1,234.33599999999996,3.6060000000000025,62.54200000000006,16.0,4.0,0.0,4.0,5.0,98.0,0.0,0.0,0.0,0.0,36.92,99.06638583569637,4.212191289533752,182.04474996131484,1,7742,training
-A-349,"1,1'-sulfanediyldibenzene",InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,LTYMSROWYAPPGB-UHFFFAOYSA-N,S(c1ccccc1)c2ccccc2,-4.3606078686,0.0,1,G1,186.279,3.8378000000000014,57.00700000000003,13.0,1.0,0.0,1.0,2.0,64.0,2.0,0.0,0.0,2.0,0.0,82.61160735092623,2.1614757505786617,315.89864866417315,1,7742,training
-A-350,"4-[(1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)oxy]-N-(3-ethoxypropyl)benzene-1-sulfonamide","InChI=1S/C25H24N2O7S/c1-2-33-13-5-12-27-35(31,32)16-10-8-15(9-11-16)34-20-14-19(28)21-22(23(20)26)25(30)18-7-4-3-6-17(18)24(21)29/h3-4,6-11,14,27-28H,2,5,12-13,26H2,1H3",ALXCWDABTQQKAH-UHFFFAOYSA-N,CCOCCCN[S](=O)(=O)c1ccc(Oc2cc(O)c3C(=O)c4ccccc4C(=O)c3c2N)cc1,-4.7874700957,0.0,1,G1,496.5410000000003,3.2470000000000008,128.64070000000004,35.0,8.0,3.0,10.0,9.0,182.0,3.0,0.0,1.0,4.0,145.02,202.0892523632052,1.5631390042113944,1400.0578954248858,1,7742,training
-A-352,"tetrachloro-1,3-dihydro-2-benzofuran-1,3-dione",InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11,AUHHYELHRWCWEZ-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl,-4.5531196112,1.9678683379510389,5,G4,285.89699999999993,3.6107999999999993,56.228,15.0,3.0,0.0,7.0,0.0,78.0,1.0,0.0,1.0,2.0,43.370000000000005,103.80511053188206,2.9225689093555403,464.3436252723838,1,7742,training
-A-355,"calcium 4,5-dichloro-2-[(E)-2-[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulfonate","InChI=1S/C16H12Cl2N4O7S2.Ca/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2",KJAXOZTWNHRZQG-UHFFFAOYSA-L,[Ca++].CC1=NN(c2cccc(c2)[S]([O-])(=O)=O)C(=O)C1N=Nc3cc(Cl)c(Cl)cc3[S]([O-])(=O)=O,-3.8390840609,0.0,1,G1,545.3950000000002,2.2958,113.4834,32.0,10.0,0.0,16.0,5.0,164.0,2.0,0.0,1.0,3.0,171.79,222.1555992195184,3.629994819924259e-06,1364.4369428453324,1,7742,training
-A-356,ethanol,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",LFQSCWFLJHTTHZ-UHFFFAOYSA-N,CCO,1.2336682179,0.0968628493414177,3,G5,46.069,-0.0014,12.759800000000002,3.0,1.0,1.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,20.23,19.89842689442217,1.6329931618554523,2.754887502163468,1,7742,training
-A-359,"1,4-dimethoxybenzene","InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3",OHBQPCCCRFSCAX-UHFFFAOYSA-N,COc1ccc(OC)cc1,-2.2455315279,0.0224181995499999,2,G3,138.166,1.7038,39.546000000000014,10.0,2.0,0.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,18.46,60.38837780730394,2.7972512629697874,167.91749419417292,1,7742,training
-A-360,[2-(cyclohexyloxy)ethyl]benzene,"InChI=1S/C14H20O/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2",HLMIVULQFMULRM-UHFFFAOYSA-N,C1CCC(CC1)OCCc2ccccc2,-2.4180900548,0.0,1,G1,204.31300000000005,3.578400000000003,62.971000000000046,15.0,1.0,0.0,1.0,4.0,82.0,1.0,1.0,1.0,2.0,9.23,92.45865411064752,1.6585370561432669,261.9270062938866,1,7742,training
-A-362,"cobalt(2+);2-ethyl-2,5-dimethylhexanoate","InChI=1S/2C10H20O2.Co/c2*1-5-10(4,9(11)12)7-6-8(2)3;/h2*8H,5-7H2,1-4H3,(H,11,12);/q;;+2/p-2",KOKXAPDKXDSOEG-UHFFFAOYSA-L,[Co++].CCC(C)(CCC(C)C)C([O-])=O.CCC(C)(CCC(C)C)C([O-])=O,-2.7160174073000003,0.0,1,G1,401.45300000000026,3.1751000000000023,94.95400000000008,25.0,4.0,0.0,5.0,10.0,151.0,0.0,0.0,0.0,0.0,80.25999999999999,164.91052754083643,-3.7230768345562155e-07,345.8924429504674,1,7742,training
-A-364,"1,4-bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate","InChI=1S/C14H14O6/c15-13(19-7-11-5-17-11)9-1-2-10(4-3-9)14(16)20-8-12-6-18-12/h1-4,11-12H,5-8H2",NEPKLUNSRVEBIX-UHFFFAOYSA-N,O=C(OCC1CO1)c2ccc(cc2)C(=O)OCC3CO3,-3.5579600556,0.0,1,G1,278.26000000000005,0.7977999999999998,66.48700000000004,20.0,6.0,0.0,6.0,6.0,106.0,1.0,2.0,2.0,3.0,77.66,115.11650284572644,1.5163890246855238,453.9003429116071,1,7742,training
-A-365,dec-4-enal,"InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6+",CWRKZMLUDFBPAO-VOTSOKGWSA-N,CCCCC/C=C/CCC=O,-3.301742894,0.0,1,G1,154.253,3.102000000000001,48.58000000000003,11.0,1.0,0.0,1.0,7.0,64.0,0.0,0.0,0.0,0.0,17.07,69.49564912525854,2.9654796435526816,105.44040467374954,1,7742,training
-A-367,"disodium 2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[(2-hydroxyethyl)(methyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]","InChI=1S/C38H40N12O8S2.2Na/c1-49(19-21-51)37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(23-29)59(53,54)55)13-14-26-16-18-30(24-32(26)60(56,57)58)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)50(2)20-22-52;;/h3-18,23-24,51-52H,19-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;/q;2*+1/p-2/b14-13+;;",VVYVUOFMPAXVCH-QDBORUFSSA-L,[Na+].[Na+].CN(CCO)c1nc(Nc2ccccc2)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccccc6)nc(n5)N(C)CCO)cc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)n1,-3.0693211517,0.0,1,G1,900.912,-2.1253999999999884,224.1187999999996,62.0,20.0,6.0,24.0,18.0,312.0,6.0,0.0,0.0,6.0,286.8,401.6563507632207,4.224989690917891e-06,2525.077196543943,1,7742,training
-A-368,"2,3,5-trimethylphenol","InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3",OGRAOKJKVGDSFR-UHFFFAOYSA-N,Cc1cc(C)c(C)c(O)c1,-2.2522030039,0.0,1,G1,136.194,2.3174600000000005,42.31780000000002,10.0,1.0,1.0,1.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,61.32046321488279,3.310532874722407,227.900333363576,1,7742,training
-A-369,"1,1,1-trifluoroethane","InChI=1S/C2H3F3/c1-2(3,4)5/h1H3",UJPMYEOUBPIPHQ-UHFFFAOYSA-N,CC(F)(F)F,-2.043101387,0.0,1,G1,84.04,1.5686000000000002,11.729000000000005,5.0,0.0,0.0,3.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,27.600799351004863,3.0237157840738176,20.36452797660028,1,7742,training
-A-370,2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one,"InChI=1S/C12H16O4/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13/h3-6,13,15H,7-8H2,1-2H3",GJKGAPPUXSSCFI-UHFFFAOYSA-N,CC(C)(O)C(=O)c1ccc(OCCO)cc1,-1.4699304792,0.0,1,G1,224.256,1.0113,59.65110000000004,16.0,4.0,2.0,4.0,5.0,88.0,1.0,0.0,0.0,1.0,66.76,94.4845906398193,2.7508718380871704,348.2766641820712,1,7742,training
-A-372,"1,3-dimethyl-1,3-diphenylurea","InChI=1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3",ADCBKYIHQQCFHE-UHFFFAOYSA-N,CN(C(=O)N(C)c1ccccc1)c2ccccc2,-3.4975575811,0.0,1,G1,240.306,3.3792000000000018,75.08600000000004,18.0,1.0,0.0,3.0,2.0,92.0,2.0,0.0,0.0,2.0,23.550000000000004,107.26451310920136,2.1714657188958006,463.0315151832007,1,7742,training
-A-373,"1,4-dioxacyclohexadecane-5,16-dione",InChI=1S/C14H24O4/c15-13-9-7-5-3-1-2-4-6-8-10-14(16)18-12-11-17-13/h1-12H2,GJJSUPSPZIZYPM-UHFFFAOYSA-N,O=C1CCCCCCCCCCC(=O)OCCO1,-3.533758505,0.0,1,G1,256.3419999999999,2.987400000000002,68.08800000000005,18.0,4.0,0.0,4.0,0.0,104.0,0.0,1.0,1.0,1.0,52.60000000000001,109.02780202055756,2.218727882452173,224.178546460492,1,7742,training
-A-374,"Alcohols, C9-11-iso-, C10-rich","InChI=1S/C10H22O/c1-10(2)8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3",PLLBRTOLHQQAQQ-UHFFFAOYSA-N,CC(C)CCCCCCCO,-3.3243784972,0.2131774717499999,2,G3,158.285,2.975300000000002,49.62580000000003,11.0,1.0,1.0,1.0,7.0,68.0,0.0,0.0,0.0,0.0,20.23,70.81796380959506,2.7964218719764773,69.27302875388388,1,7742,training
-A-376,cobalt(2+) dipropanoate,"InChI=1S/2C3H6O2.Co/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2",TZWGXFOSKIHUPW-UHFFFAOYSA-L,[Co++].CCC([O-])=O.CCC([O-])=O,-0.4376623173,0.0,1,G1,205.075,-1.709899999999999,30.595999999999982,11.0,4.0,0.0,5.0,2.0,67.0,0.0,0.0,0.0,0.0,80.25999999999999,75.80133793928394,-1.0666666563333336e-07,99.14991061829625,1,7742,training
-A-377,ethyl 3-phenyloxirane-2-carboxylate,"InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3",GOMAKLPNAAZVCJ-UHFFFAOYSA-N,CCOC(=O)C1OC1c2ccccc2,-2.4096512377,0.0,1,G1,192.214,1.6895999999999998,50.68900000000003,14.0,3.0,0.0,3.0,3.0,74.0,1.0,1.0,1.0,2.0,38.83,82.6388950970083,1.963751398227043,320.56434575430654,1,7742,training
-A-378,"2,6-dimethylheptan-2-ol","InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3",HGDVHRITTGWMJK-UHFFFAOYSA-N,CC(C)CCCC(C)(C)O,-2.2869836341,0.0,1,G1,144.258,2.583600000000001,44.98680000000002,10.0,1.0,1.0,1.0,4.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519842,3.205455337414515,79.21928094887363,1,7742,training
-A-379,benzyl propanoate,"InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",VHOMAPWVLKRQAZ-UHFFFAOYSA-N,CCC(=O)OCc1ccccc1,-2.344979827,0.4352019526500001,2,G3,164.204,2.1398,46.52900000000003,12.0,2.0,0.0,2.0,3.0,64.0,1.0,0.0,0.0,1.0,26.3,72.16623890663404,2.384535862890579,241.27530899395387,1,7742,training
-A-382,triethylamine,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",ZMANZCXQSJIPKH-UHFFFAOYSA-N,CCN(CC)CC,-0.1376829835,0.3354934183004696,7,G5,101.193,1.3481,33.46199999999998,7.0,1.0,0.0,1.0,3.0,44.0,0.0,0.0,0.0,0.0,3.24,46.32379527001597,2.9923028831940863,25.651484454403228,1,7742,training
-A-383,"N-(3-aminopropyl)-N'-octadec-9-en-1-ylpropane-1,3-diamine","InChI=1S/C24H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-23-19-24-27-22-18-20-25/h9-10,26-27H,2-8,11-25H2,1H3/b10-9-",ZXUXEWRICDHNKF-KTKRTIGZSA-N,CCCCCCCC\C=C/CCCCCCCCNCCCNCCCN,-3.7183913352,0.0,1,G1,381.69300000000015,5.942000000000005,123.4798000000001,27.0,3.0,3.0,3.0,23.0,162.0,0.0,0.0,0.0,0.0,50.08,170.88293169099612,3.0318018047062445,278.7998506741683,1,7742,training
-A-385,sodium (methylcarbamothioyl)sulfanide,"InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1",AFCCDDWKHLHPDF-UHFFFAOYSA-M,[Na+].CNC([S-])=S,0.747325108,0.0,1,G1,129.185,-2.9583999999999997,29.0227,6.0,2.0,1.0,4.0,0.0,30.0,0.0,0.0,0.0,0.0,12.03,70.58130185915275,0.0,46.81274391313339,1,7742,training
-A-387,"2,4,5-trichloroaniline","InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2",GUMCAKKKNKYFEB-UHFFFAOYSA-N,Nc1cc(Cl)c(Cl)cc1Cl,-3.4359504856,0.0,1,G1,196.464,3.229,45.88440000000001,10.0,1.0,1.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,26.02,73.6810924971547,3.2824629074535228,209.1649958700664,1,7742,training
-A-389,3-hydroxynaphthalene-2-carboxylic acid,"InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)",ALKYHXVLJMQRLQ-UHFFFAOYSA-N,OC(=O)c1cc2ccccc2cc1O,-3.4172455835,0.5713337518000001,2,G2,188.182,2.2436000000000003,52.57210000000003,14.0,2.0,2.0,3.0,1.0,70.0,2.0,0.0,0.0,2.0,57.53,80.22799937006457,2.7705108102676235,502.858845345137,1,7742,training
-A-390,"(3E)-penta-1,3-diene; (3Z)-penta-1,3-diene; cyclopentene","InChI=1S/3C5H8/c1-2-4-5-3-1;2*1-3-5-4-2/h1-2H,3-5H2;2*3-5H,1H2,2H3/b;5-4+;5-4-",UEGXXVLLCWTKGN-GIHNHNQOSA-N,C\C=C/C=C.C/C=C/C=C.C1CC=CC1,-2.4542650743000003,0.2775472242999999,2,G3,204.35699999999997,5.223500000000005,73.01300000000003,15.0,0.0,0.0,0.0,2.0,84.0,0.0,0.0,1.0,1.0,0.0,95.40625662199,0.0,182.07820003461552,1,7742,training
-A-391,3-(3-propan-2-ylphenyl)butanal,"InChI=1S/C13H18O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-11H,7H2,1-3H3",OHRBQTOZYGEWCJ-UHFFFAOYSA-N,CC(C)c1cccc(c1)C(C)CC=O,-3.6773468456,0.0,1,G1,190.28599999999997,3.502500000000002,59.627000000000045,14.0,1.0,0.0,1.0,4.0,76.0,1.0,0.0,0.0,1.0,17.07,86.14752002031699,2.870654853562165,301.8588020325841,1,7742,training
-A-396,"hexasodium 4-amino-3-[2-(5-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-2-sulfonatophenyl)diazen-1-yl]-6-[2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-5-hydroxynaphthalene-2,7-disulfonate","InChI=1S/C37H29ClN10O22S7.6Na/c38-35-42-36(40-18-3-1-4-20(15-18)71(50,51)12-11-70-77(67,68)69)44-37(43-35)41-19-7-10-26(73(55,56)57)24(16-19)46-47-31-27(74(58,59)60)13-17-14-28(75(61,62)63)32(33(49)29(17)30(31)39)48-45-23-9-8-21-22(34(23)76(64,65)66)5-2-6-25(21)72(52,53)54;;;;;;/h1-10,13-16,49H,11-12,39H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H2,40,41,42,43,44);;;;;;/q;6*+1/p-6",CRBABZUVIKGIMW-UHFFFAOYSA-H,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Nc1c(N=Nc2cc(Nc3nc(Cl)nc(Nc4cccc(c4)[S](=O)(=O)CCO[S]([O-])(=O)=O)n3)ccc2[S]([O-])(=O)=O)c(cc5cc(c(N=Nc6ccc7c(cccc7[S]([O-])(=O)=O)c6[S]([O-])(=O)=O)c(O)c15)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-1.277021164,0.21068139395,2,G3,1357.501,-14.7678,254.12959999999984,83.0,32.0,4.0,46.0,18.0,408.0,7.0,0.0,0.0,7.0,544.99,608.0427691950076,5.740826717453617e-06,4584.921612054789,1,7742,training
-A-398,tributyl[(tributylstannyl)oxy]stannane,"InChI=1S/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;",APQHKWPGGHMYKJ-UHFFFAOYSA-N,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,-3.9228515135,0.0,1,G1,596.117,9.694599999999998,130.88300000000007,27.0,1.0,0.0,3.0,20.0,164.0,0.0,0.0,0.0,0.0,9.23,182.5799433902707,5.663274909219512,245.95415876345749,1,7742,training
-A-400,"Hydrocarbons, C5-rich","InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",OFBQJSOFQDEBGM-UHFFFAOYSA-N,CCCCC,-3.006984006,0.4214263365785238,8,G5,72.151,2.1965000000000003,25.19899999999999,5.0,0.0,0.0,0.0,2.0,32.0,0.0,0.0,0.0,0.0,0.0,34.19901948541599,2.19060968716425,7.509775004326936,1,7742,training
-A-402,2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",BJIOGJUNALELMI-ONEGZZNKSA-N,COc1cc(\C=C\C)ccc1O,-2.3647374971,0.0,1,G1,164.20399999999998,2.433900000000001,49.366800000000026,12.0,2.0,1.0,2.0,2.0,64.0,1.0,0.0,0.0,1.0,29.46,72.10934752660204,3.045828964705749,289.8900954855593,1,7742,training
-A-403,"3,4-dimethylbenzaldehyde","InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3",POQJHLBMLVTHAU-UHFFFAOYSA-N,Cc1ccc(C=O)cc1C,-2.277035079,0.0,1,G1,134.178,2.11594,41.303500000000014,10.0,1.0,0.0,1.0,1.0,52.0,1.0,0.0,0.0,1.0,17.07,60.68775156273056,3.158901732156222,250.90522086573947,1,7742,training
-A-409,butyl acetate,"InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3",DKPFZGUDAPQIHT-UHFFFAOYSA-N,CCCCOC(C)=O,-1.2199585633,0.1482062664120942,6,G5,116.15999999999998,1.3496,31.540999999999983,8.0,2.0,0.0,2.0,3.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936324,2.822354554248032,68.92878689342031,1,7742,training
-A-410,"4,4'-diaminobiphenyl-2,2'-disulfonic acid","InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)",MBJAPGAZEWPEFB-UHFFFAOYSA-N,Nc1ccc(c2ccc(N)cc2[S](O)(=O)=O)c(c1)[S](O)(=O)=O,-2.6919272706,0.0340929308999999,2,G3,344.37,1.0114,80.33200000000002,22.0,6.0,4.0,10.0,3.0,118.0,2.0,0.0,0.0,2.0,160.78,126.42555073966766,2.904291837314408,872.0769291820837,1,7742,training
-A-411,4-hydroxy-3-methoxy-5-nitrobenzaldehyde,"InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3",ZEHYRTJBFMZHCY-UHFFFAOYSA-N,COc1cc(C=O)cc(c1O)[N+]([O-])=O,-2.4496899299,0.0,1,G1,197.146,1.1214999999999995,46.70070000000001,14.0,5.0,1.0,6.0,3.0,74.0,1.0,0.0,0.0,1.0,89.66999999999999,78.88356415253662,3.410012363113564,387.5631830986655,1,7742,training
-A-412,N-[3-(diethylamino)phenyl]acetamide,"InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9H,4-5H2,1-3H3,(H,13,15)",FPUKYOSOAAPHTN-UHFFFAOYSA-N,CCN(CC)c1cccc(NC(C)=O)c1,-2.4693780306,0.0,1,G1,206.289,2.4912,64.30670000000003,15.0,2.0,1.0,3.0,4.0,82.0,1.0,0.0,0.0,1.0,32.34,91.0922737597318,2.856387015991843,332.1489335759843,1,7742,training
-A-416,"1,3-bis(2-methylphenyl)guanidine","InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)",OPNUROKCUBTKLF-UHFFFAOYSA-N,Cc1ccccc1NC(N)=Nc2ccccc2C,-3.5338845835000003,0.0,1,G1,239.322,3.361740000000001,77.26310000000002,18.0,1.0,2.0,3.0,2.0,92.0,2.0,0.0,0.0,2.0,50.41,107.3683990352317,2.2046655351264843,573.4563266437718,1,7742,training
-A-420,"2-ethylpentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate","InChI=1S/C24H40O3/c1-9-11-17(10-2)16-27-21(25)13-12-18-14-19(23(3,4)5)22(26)20(15-18)24(6,7)8/h14-15,17,26H,9-13,16H2,1-8H3",PJZFNEYJOZUEGS-UHFFFAOYSA-N,CCCC(CC)COC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-7.098737149600001,3.2702135328538904,4,G4,376.5810000000001,6.289300000000007,113.47580000000008,27.0,3.0,1.0,3.0,8.0,154.0,1.0,0.0,0.0,1.0,46.53,166.0696622603826,2.897579435279376,582.4890607166549,1,7742,training
-A-422,2-phenylethyl 2-hydroxybenzoate,"InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2",YNMSDIQQNIRGDP-UHFFFAOYSA-N,Oc1ccccc1C(=O)OCCc2ccccc2,-4.4891053349000005,0.0,1,G1,242.274,2.7917000000000014,68.53530000000003,18.0,3.0,1.0,3.0,4.0,92.0,2.0,0.0,0.0,2.0,46.53,105.6526247504975,1.878810272990811,520.2717401788738,1,7742,training
-A-425,"propane-1,2-diyl dibenzoate","InChI=1S/C17H16O4/c1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3",UMVMVEZHMZTUHD-UHFFFAOYSA-N,CC(COC(=O)c1ccccc1)OC(=O)c2ccccc2,-4.5673029377,0.0,1,G1,284.311,3.088900000000001,78.04400000000004,21.0,4.0,0.0,4.0,5.0,108.0,2.0,0.0,0.0,2.0,52.6,122.86334255664536,1.8123485966934216,592.7018774454453,1,7742,training
-A-426,tricalcium diphosphate,"InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6",QORWJWZARLRLPR-UHFFFAOYSA-H,[Ca++].[Ca++].[Ca++].[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O,-4.6051146656,0.0344626777999996,2,G3,310.17400000000004,-6.791600000000001,32.475,13.0,8.0,0.0,13.0,0.0,64.0,0.0,0.0,0.0,0.0,172.5,163.59206791476095,-2.666666650625e-08,129.69862761618444,1,7742,training
-A-427,2-(2-methylbutan-2-yl)cyclohexyl acetate,"InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3",YEVACTAGDANHRH-UHFFFAOYSA-N,CCC(C)(C)C1CCCCC1OC(C)=O,-4.4462039036,0.0,1,G1,212.333,3.544500000000003,61.58400000000005,15.0,2.0,0.0,2.0,3.0,88.0,0.0,1.0,1.0,1.0,26.3,93.38779257661028,2.687271883609664,220.5758426329091,1,7742,training
-A-431,"2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid","InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",DCOPUUMXTXDBNB-UHFFFAOYSA-N,OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl,-4.6202577876,0.6763751080939164,5,G4,296.153,4.364100000000001,77.52650000000003,19.0,2.0,2.0,5.0,4.0,98.0,2.0,0.0,0.0,2.0,49.33,120.33053204396538,2.355887944232104,593.8950014443018,1,7742,training
-A-432,"1,1'-ethane-1,2-diylbis(4-nitrobenzene)","InChI=1S/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2",BSNKHEKTRWNNAC-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(CCc2ccc(cc2)[N+]([O-])=O)cc1,-4.589885800199999,0.0,1,G1,272.26,3.2882000000000016,73.60080000000002,20.0,4.0,0.0,6.0,5.0,102.0,2.0,0.0,0.0,2.0,86.28,114.52433299935382,1.9738867162102545,563.1270925467024,1,7742,training
-A-433,"4-(2,4,4-trimethylpentan-2-yl)phenol","InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3",ISAVYTVYFVQUDY-UHFFFAOYSA-N,CC(C)(C)CC(C)(C)c1ccc(O)cc1,-4.4694622333,0.0,1,G1,206.329,4.106000000000003,65.20480000000005,15.0,1.0,1.0,1.0,2.0,84.0,1.0,0.0,0.0,1.0,20.23,93.14517378686584,2.9042644126592805,314.18709142485733,1,7742,training
-A-434,4-nonylphenol,"InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3",IGFHQQFPSIBGKE-UHFFFAOYSA-N,CCCCCCCCCc1ccc(O)cc1,-4.4980268403,0.0,1,G1,220.356,4.685300000000005,69.80380000000005,16.0,1.0,1.0,1.0,8.0,90.0,1.0,0.0,0.0,1.0,20.23,99.51011590126248,2.005636511455824,263.2683698322741,1,7742,training
-A-435,N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide,"InChI=1S/C15H13N3O5/c1-23-13-7-4-10(8-12(13)18(21)22)15(20)17-11-5-2-9(3-6-11)14(16)19/h2-8H,1H3,(H2,16,19)(H,17,20)",JXHSJUAPWJKPLE-UHFFFAOYSA-N,COc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(cc2)C(N)=O,-4.6536052692,0.0,1,G1,315.2850000000001,1.9546,82.56150000000002,23.0,5.0,2.0,8.0,5.0,118.0,2.0,0.0,0.0,2.0,124.56,130.56264170146582,2.2165875826358943,771.1818581972365,1,7742,training
-A-436,dimethyl(octadecyl)amine,"InChI=1S/C20H43N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;/h4-20H2,1-3H3;1H",PFKRTWCFCOUBHS-UHFFFAOYSA-N,[Cl-].CCCCCCCCCCCCCCCCCC[NH+](C)C,-4.6786900339,0.0,1,G1,334.03200000000004,2.3964000000000008,97.2237000000001,22.0,0.0,1.0,2.0,17.0,136.0,0.0,0.0,0.0,0.0,4.44,147.58607812411796,0.0,182.5460575077678,1,7742,training
-A-441,tetrabutylazanium bromide,"InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1",JRMUNVKIHCOMHV-UHFFFAOYSA-M,[Br-].CCCC[N+](CCCC)(CCCC)CCCC,1.3320248442,0.0,1,G1,322.37500000000006,2.007599999999999,79.36040000000008,18.0,0.0,0.0,2.0,12.0,112.0,0.0,0.0,0.0,0.0,0.0,126.69589001302488,0.0,121.66617507355792,1,7742,training
-A-447,"(2E)-3,7-dimethylocta-2,6-dien-1-ol","InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",GLZPCOQZEFWAFX-JXMROGBWSA-N,CC(C)=CCC\C(C)=C\CO,-2.3519095035,0.41816205785,2,G3,154.253,2.6714000000000016,49.50780000000003,11.0,1.0,1.0,1.0,4.0,64.0,0.0,0.0,0.0,0.0,20.23,69.43875774522651,3.54438743137085,150.25571236699292,1,7742,training
-A-451,"1,2-dimethoxybenzene","InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3",ABDKAPXRBAPSQN-UHFFFAOYSA-N,COc1ccccc1OC,-1.3149750669,0.0,1,G1,138.16599999999997,1.7038,39.546000000000014,10.0,2.0,0.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,18.46,60.38837780730394,2.964000093923802,185.1674941941729,1,7742,training
-A-453,"disodium benzene-1,3-disulfonate","InChI=1S/C6H6O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h1-4H,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2",XWPWZOJBTOJEGW-UHFFFAOYSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1cccc(c1)[S]([O-])(=O)=O,0.3709472853,0.0,1,G1,282.206,-6.497199999999997,42.368400000000015,16.0,6.0,0.0,10.0,2.0,78.0,1.0,0.0,0.0,1.0,114.39999999999998,137.51547438500216,0.0,502.8864219421056,1,7742,training
-A-454,tris(2-butoxyethyl) phosphate,"InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3",WTLBZVNBAKMVDP-UHFFFAOYSA-N,CCCCOCCO[P](=O)(OCCOCCCC)OCCOCCCC,-2.7785623319,0.1097811659499998,2,G3,398.47700000000026,4.594400000000005,102.64350000000007,26.0,7.0,0.0,8.0,21.0,158.0,0.0,0.0,0.0,0.0,72.45000000000002,159.1741490240883,4.044873528639152,281.1125944136552,1,7742,training
-A-457,1-methoxyhexane,"InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3",ICBJCVRQDSQPGI-UHFFFAOYSA-N,CCCCCCOC,-2.2450853258000003,0.0,1,G1,116.204,2.2131,36.017999999999994,8.0,1.0,0.0,1.0,5.0,50.0,0.0,0.0,0.0,0.0,9.23,52.04244894371607,2.53006045688352,29.368065554250645,1,7742,training
-A-458,1-chloro-2-nitro-4-(trifluoromethyl)benzene,"InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H",TZGFQIXRVUHDLE-UHFFFAOYSA-N,[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,-2.5337046723,0.0,1,G1,225.55299999999997,3.2670000000000003,43.1084,14.0,2.0,0.0,7.0,1.0,76.0,1.0,0.0,0.0,1.0,43.14,81.24919339205375,3.267886414704282,377.6879236408014,1,7742,training
-A-463,3-(4-isopropylphenyl)-2-methylpropanal,"InChI=1S/C13H18O/c1-10(2)12-4-6-13(7-5-12)11(3)8-9-14/h4-7,9-11H,8H2,1-3H3",HQQPOVNESMNPNH-UHFFFAOYSA-N,CC(C)c1ccc(cc1)C(C)CC=O,-3.4598629014,0.0,1,G1,190.28599999999997,3.502500000000002,59.627000000000045,14.0,1.0,0.0,1.0,4.0,76.0,1.0,0.0,0.0,1.0,17.07,86.14752002031699,2.7685390517773505,284.60880203258404,1,7742,training
-A-466,"3,7-dimethylnona-1,6-dien-3-ol","InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3/b10-8+",KRLBLPBPZSSIGH-CSKARUKUSA-N,CC/C(C)=C/CCC(C)(O)C=C,-2.4091286640000003,0.0,1,G1,168.27999999999997,3.0599000000000016,54.10280000000004,12.0,1.0,1.0,1.0,5.0,70.0,0.0,0.0,0.0,0.0,20.23,75.80369985962314,3.765107581306722,165.84292599913812,1,7742,training
-A-467,"tris(oxiran-2-ylmethyl) benzene-1,2,4-tricarboxylate","InChI=1S/C18H18O9/c19-16(25-7-11-4-22-11)10-1-2-14(17(20)26-8-12-5-23-12)15(3-10)18(21)27-9-13-6-24-13/h1-3,11-13H,4-9H2",YNOWBNNLZSSIHM-UHFFFAOYSA-N,O=C(OCC1CO1)c2ccc(C(=O)OCC3CO3)c(c2)C(=O)OCC4CO4,-2.7622964758,0.0,1,G1,378.33300000000014,0.3533999999999997,86.50950000000005,27.0,9.0,0.0,9.0,9.0,144.0,1.0,3.0,3.0,4.0,116.49,153.95905270884117,1.484111837921581,747.1992350663913,1,7742,training
-A-469,ethyl 2-ethylhexanoate,"InChI=1S/C10H20O2/c1-4-7-8-9(5-2)10(11)12-6-3/h9H,4-8H2,1-3H3",YXAGIRHBJJLWHW-UHFFFAOYSA-N,CCCCC(CC)C(=O)OCC,-3.423291255,0.0,1,G1,172.26799999999997,2.765900000000001,49.93900000000003,12.0,2.0,0.0,2.0,6.0,72.0,0.0,0.0,0.0,0.0,26.3,75.29879738694964,3.706707862118944,121.0069869280358,1,7742,training
-A-470,quinolin-8-ol,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",MCJGNVYPOGVAJF-UHFFFAOYSA-N,Oc1cccc2cccnc12,-2.3496052546,0.0408401606883919,3,G5,145.16099999999997,1.9403999999999997,43.407800000000016,11.0,2.0,1.0,2.0,0.0,54.0,2.0,0.0,0.0,2.0,33.120000000000005,64.1269493843747,2.9131611636048604,378.7244463345713,1,7742,training
-A-471,"trisodium (3Z)-7-({4-chloro-6-[ethyl({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl})amino]-1,3,5-triazin-2-yl}amino)-3-[2-(4-methoxy-2-sulfonatophenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2-sulfonate","InChI=1S/C30H28ClN7O14S4.3Na/c1-3-38(19-5-4-6-21(15-19)53(40,41)12-11-52-56(48,49)50)30-34-28(31)33-29(35-30)32-18-7-9-22-17(13-18)14-25(55(45,46)47)26(27(22)39)37-36-23-10-8-20(51-2)16-24(23)54(42,43)44;;;/h4-10,13-16,36H,3,11-12H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,32,33,34,35);;;/q;3*+1/p-3/b37-26-;;;",FTXPZBYCIGOUHZ-WPJWCKLJSA-K,[Na+].[Na+].[Na+].CCN(c1cccc(c1)[S](=O)(=O)CCO[S]([O-])(=O)=O)c2nc(Cl)nc(Nc3ccc4C(=O)C(=N/Nc5ccc(OC)cc5[S]([O-])(=O)=O)\C(=Cc4c3)[S]([O-])(=O)=O)n2,-1.1616711076,0.1426675036,2,G3,940.2560000000002,-6.847700000000019,195.40529999999976,59.0,21.0,2.0,29.0,15.0,298.0,4.0,0.0,1.0,5.0,319.6,409.2280790099406,3.999994212768016e-06,2764.9409143013395,1,7742,training
-A-475,"1,2-diethoxybenzene","InChI=1S/C10H14O2/c1-3-11-9-7-5-6-8-10(9)12-4-2/h5-8H,3-4H2,1-2H3",QZYDOKBVZJLQCK-UHFFFAOYSA-N,CCOc1ccccc1OCC,-2.41045076,0.0,1,G1,166.21999999999994,2.484000000000001,48.78000000000003,12.0,2.0,0.0,2.0,4.0,66.0,1.0,0.0,0.0,1.0,18.46,73.11826203609715,2.765009423656173,208.03511805929523,1,7742,training
-A-476,(2E)-but-2-ene,"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+",IAQRGUVFOMOMEM-ONEGZZNKSA-N,C\C=C\C,-1.9394650737,0.0505674631499999,2,G3,56.108,1.5824,20.488,4.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,27.14447433883512,2.549193338482967,15.219280948873624,1,7742,training
-A-477,D-erythro-pentitol,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2",HEBKCHPVOIAQTA-UHFFFAOYSA-N,OCC(O)C(O)C(O)CO,0.6252744890999999,0.0,1,G1,152.146,-2.9463000000000004,32.191999999999986,10.0,5.0,5.0,5.0,4.0,62.0,0.0,0.0,0.0,0.0,101.15,58.17018824639602,3.685406534013343,76.10749561002055,1,7742,training
-A-478,"2-methylbuta-1,3-diene","InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",RRHGJUQNOFWUDK-UHFFFAOYSA-N,CC(=C)C=C,-2.0257332357,0.0,1,G1,68.11900000000001,1.7485,25.01099999999999,5.0,0.0,0.0,0.0,1.0,28.0,0.0,0.0,0.0,0.0,0.0,32.81981342104747,3.204805417886435,51.058650025961626,1,7742,training
-A-481,"(Z)-N-(3-aminopropyl)-N'-[3-(9-octadecenylamino)propyl]propane-1,3-diamine","InChI=1S/C27H58N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-24-19-26-31-27-20-25-30-23-18-21-28/h9-10,29-31H,2-8,11-28H2,1H3/b10-9+",XWNMFDCGCAFWHB-MDZDMXLPSA-N,CCCCCCCC/C=C/CCCCCCCCNCCCNCCCNCCCN,-3.8360757577,0.0,1,G1,438.7890000000002,5.921700000000004,140.96650000000002,31.0,4.0,4.0,4.0,27.0,186.0,0.0,0.0,0.0,0.0,62.11,195.527620217794,3.0388102540216964,333.19812306357943,1,7742,training
-A-482,"3,7-dimethyloctan-1-ol","InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3",PRNCMAKCNVRZFX-UHFFFAOYSA-N,CC(C)CCCC(C)CCO,-3.3932597866000003,0.0,1,G1,158.285,2.831200000000002,49.555800000000026,11.0,1.0,1.0,1.0,6.0,68.0,0.0,0.0,0.0,0.0,20.23,70.81796380959504,3.099620830487698,78.9419624661572,1,7742,training
-A-485,1-phenylethan-1-one,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",KWOLFJPFCHCOCG-UHFFFAOYSA-N,CC(=O)c1ccccc1,-1.2803868403,0.059623190181019,4,G5,120.15099999999995,1.8892,36.44650000000001,9.0,1.0,0.0,1.0,1.0,46.0,1.0,0.0,0.0,1.0,17.07,54.32280944833394,2.981454614041131,201.06743705866424,1,7742,training
-A-487,(3E)-4-methyldec-3-en-5-ol,"InChI=1S/C11H22O/c1-4-6-7-9-11(12)10(3)8-5-2/h8,11-12H,4-7,9H2,1-3H3/b10-8+",WSTQLNQRVZNEDV-CSKARUKUSA-N,CCCCCC(O)C(/C)=C/CC,-3.4318638977,0.0,1,G1,170.29599999999996,3.283900000000002,54.19680000000004,12.0,1.0,1.0,1.0,6.0,72.0,0.0,0.0,0.0,0.0,20.23,76.49330289180737,3.56102372213532,126.9658022036436,1,7742,training
-A-488,butyl butanoate,"InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3",XUPYJHCZDLZNFP-UHFFFAOYSA-N,CCCCOC(=O)CCC,-2.3610477791,0.0495261104500002,2,G3,144.21399999999997,2.1298000000000004,40.775000000000006,10.0,2.0,0.0,2.0,5.0,60.0,0.0,0.0,0.0,0.0,26.3,62.56891315815645,3.052375189045708,89.25838096618138,1,7742,training
-A-491,"benzene-1,2-dicarboxylic acid","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",XNGIFLGASWRNHJ-UHFFFAOYSA-N,OC(=O)c1ccccc1C(O)=O,-1.4245732761,0.3298649325274228,8,G5,166.13199999999998,1.083,40.360600000000005,12.0,2.0,2.0,4.0,2.0,62.0,1.0,0.0,0.0,1.0,74.6,68.07279905276974,3.267076195703771,296.58467465916425,1,7742,training
-A-493,"hydrogen peroxide - 1,2-diisopropylbenzene (1:1)","InChI=1S/C12H18.H2O2/c1-9(2)11-7-5-6-8-12(11)10(3)4;1-2/h5-10H,1-4H3;1-2H",SPTHWAJJMLCAQF-UHFFFAOYSA-N,CC(C)c1ccccc1C(C)C.OO,-2.4977135853,0.0,1,G1,196.29,3.9508000000000023,59.87760000000005,14.0,2.0,2.0,2.0,2.0,80.0,1.0,0.0,0.0,1.0,40.46,86.14464977953617,7.908332390743173e-07,227.25357133216272,1,7742,training
-A-494,"2,6-dimethylphenol","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",NXXYKOUNUYWIHA-UHFFFAOYSA-N,Cc1cccc(C)c1O,-1.292396158,0.1280709971038379,6,G5,122.167,2.00904,37.5808,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,3.2478347337367026,195.55766205433733,1,7742,training
-A-496,1-phenylpropan-1-ol,"InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3",DYUQAZSOFZSPHD-UHFFFAOYSA-N,CCC(O)c1ccccc1,-2.3403675905,0.0,1,G1,136.194,2.13,41.69280000000002,10.0,1.0,1.0,1.0,2.0,54.0,1.0,0.0,0.0,1.0,20.23,61.32046321488279,2.746978188530898,181.1795714166762,1,7742,training
-A-497,1-[3-(trifluoromethyl)phenyl]ethan-1-one,"InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3",ABXGMGUHGLQMAW-UHFFFAOYSA-N,CC(=O)c1cccc(c1)C(F)(F)F,-2.4821079167,0.0,1,G1,188.14799999999997,2.9080000000000013,41.44850000000002,13.0,1.0,0.0,4.0,1.0,70.0,1.0,0.0,0.0,1.0,17.07,73.18435777150926,3.131063793808188,327.87685346687334,1,7742,training
-A-498,"2,4-dichloroaniline","InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",KQCMTOWTPBNWDB-UHFFFAOYSA-N,Nc1ccc(Cl)cc1Cl,-2.4171742578,0.0695895878999999,2,G3,162.019,2.575600000000001,40.87440000000001,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,63.37782627027303,3.171678030440915,222.29788705001036,1,7742,training
-A-499,"1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate","InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1",KGEKLUUHTZCSIP-HOSYDEDBSA-N,CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C,-3.4963238418,0.0,1,G1,196.29,2.7643000000000013,54.78300000000005,14.0,2.0,0.0,2.0,1.0,80.0,0.0,2.0,2.0,2.0,26.3,86.01701930868443,2.225540267260561,269.49529453537843,1,7742,training
-A-500,4-[4-(hydrazinesulfonyl)phenoxy]benzene-1-sulfonohydrazide,"InChI=1S/C12H14N4O5S2/c13-15-22(17,18)11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)23(19,20)16-14/h1-8,15-16H,13-14H2",NBOCQTNZUPTTEI-UHFFFAOYSA-N,NN[S](=O)(=O)c1ccc(Oc2ccc(cc2)[S](=O)(=O)NN)cc1,-3.7584891954,0.0,1,G1,358.40100000000007,-0.2170999999999993,81.9758,23.0,7.0,4.0,11.0,6.0,124.0,2.0,0.0,0.0,2.0,153.61,132.8433721416095,2.170531164207272,802.5532181373549,1,7742,training
-A-501,strontium(2+) ion hydrogen phosphate,"InChI=1S/H3O4P.Sr/c1-5(2,3)4;/h(H3,1,2,3,4);/q;+2/p-3",HKSVWJWYDJQNEV-UHFFFAOYSA-K,[Sr++].[O-][P]([O-])([O-])=O,-3.4683853884,0.0,1,G1,182.59,-3.2054,13.3605,6.0,4.0,0.0,6.0,0.0,32.0,0.0,0.0,0.0,0.0,86.25,71.69461662928826,0.0,53.68367439558379,1,7742,training
-A-503,"Alkenes, C9-11, C10-rich","InChI=1S/C10H16/c1-3-5-7-9-10-8-6-4-2/h3,5-8H,1,4,9-10H2,2H3/b7-5+,8-6+",FDBJNQUXZRDJHC-KQQUZDAGSA-N,CC/C=C/CC/C=C/C=C,-3.34190657,0.1205160330000001,2,G3,136.23799999999997,3.4750000000000023,48.00200000000003,10.0,0.0,0.0,0.0,5.0,56.0,0.0,0.0,0.0,0.0,0.0,63.954920960846245,3.11409266486537,118.0,1,7742,training
-A-504,"(2Z)-but-2-ene-1,4-diol","InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-",ORTVZLZNOYNASJ-UPHRSURJSA-N,OC\C=C/CO,0.8466851642000001,0.0,1,G1,88.10600000000001,-0.4728,23.31159999999999,6.0,2.0,2.0,2.0,2.0,36.0,0.0,0.0,0.0,0.0,40.46,36.73294184322714,2.734385993561548,34.81274391313339,1,7742,training
-A-506,2-[2-(2-ethoxyethoxy)ethoxy]ethyl methacrylate,"InChI=1S/C12H22O5/c1-4-14-5-6-15-7-8-16-9-10-17-12(13)11(2)3/h2,4-10H2,1,3H3",RBFPEAGEJJSYCX-UHFFFAOYSA-N,CCOCCOCCOCCOC(=O)C(C)=C,-0.6030114261,0.0,1,G1,246.30299999999997,1.1753999999999998,63.904000000000046,17.0,5.0,0.0,5.0,11.0,100.0,0.0,0.0,0.0,0.0,53.99,102.67971427207928,3.084416123053816,214.94152779678768,1,7742,training
-A-511,decanoic acid,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",GHVNFZFCNZKVNT-UHFFFAOYSA-N,CCCCCCCCCC(O)=O,-3.4452161366000005,0.1925513920000003,2,G3,172.268,3.2117000000000013,50.24580000000002,12.0,1.0,1.0,2.0,8.0,72.0,0.0,0.0,0.0,0.0,37.3,74.97948590963883,2.86138733944056,110.40620687739316,1,7742,training
-A-514,2-methylpropane,"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3",NNPPMTNAJDCUHE-UHFFFAOYSA-N,CC(C)C,-2.977604072,0.2653704444053532,5,G5,58.124,1.6623,20.512,4.0,0.0,0.0,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,27.83407737101937,2.3237900077244498,4.754887502163469,1,7742,training
-A-515,butane,"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3",IJDNQMDRQITEOD-UHFFFAOYSA-N,CCCC,-2.977604072,0.256788365204484,5,G5,58.124,1.8064,20.582,4.0,0.0,0.0,0.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,27.834077371019376,1.9747448713915892,2.0,1,7742,training
-A-520,2-(4-hydroxyphenyl)acetic acid,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",XQXPVVBIMDBYFF-UHFFFAOYSA-N,OC(=O)Cc1ccc(O)cc1,-0.3990804112,0.3954831551890782,3,G5,152.149,1.0193,39.44660000000002,11.0,2.0,2.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,57.53,63.91127695272596,2.7362980721056545,250.54461008172763,1,7742,training
-A-521,(4-methoxyphenyl)methyl acetate,"InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3",HFNGYHHRRMSKEU-UHFFFAOYSA-N,COc1ccc(COC(C)=O)cc1,-2.4740066421,0.00775608305,2,G3,180.203,1.7583,48.46400000000003,13.0,3.0,0.0,3.0,3.0,70.0,1.0,0.0,0.0,1.0,35.53,77.27978413614093,2.5375612644950314,276.7262618127396,1,7742,training
-A-525,"6-phenyl-1,3,5-triazine-2,4-diamine","InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)",GZVHEAJQGPRDLQ-UHFFFAOYSA-N,Nc1nc(N)nc(n1)c2ccccc2,-2.4941685135,0.13650063605,2,G3,187.20600000000005,0.7029999999999998,54.08780000000001,14.0,5.0,2.0,5.0,1.0,70.0,2.0,0.0,0.0,2.0,90.71,80.82722266242597,2.521303589694852,419.9602312593866,1,7742,training
-A-526,4-tert-butylcyclohexyl prop-2-enoate,"InChI=1S/C13H22O2/c1-5-12(14)15-11-8-6-10(7-9-11)13(2,3)4/h5,10-11H,1,6-9H2,2-4H3",LAIJAUHBAWLPCO-UHFFFAOYSA-N,CC(C)(C)C1CCC(CC1)OC(=O)C=C,-3.539328096,0.5394312411502424,3,G4,210.31699999999995,3.320500000000002,61.490000000000045,15.0,2.0,0.0,2.0,2.0,86.0,0.0,1.0,1.0,1.0,26.3,92.69818954442604,2.359659049742371,229.41073293730344,1,7742,training
-A-533,"1,4-dibromo-2-ethenylbenzene","InChI=1S/C8H6Br2/c1-2-6-5-7(9)3-4-8(6)10/h2-5H,1H2",KWVKCGGJLLNVSC-UHFFFAOYSA-N,Brc1ccc(Br)c(C=C)c1,-4.5787304077,0.0,1,G1,261.944,3.854600000000002,51.93300000000001,10.0,0.0,0.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,0.0,77.20677952738866,3.211310929132047,253.4345458787203,1,7742,training
-A-535,3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide,"InChI=1S/C18H15NO2/c1-12-6-2-5-9-16(12)19-18(21)15-10-13-7-3-4-8-14(13)11-17(15)20/h2-11,20H,1H3,(H,19,21)",FBLAHUMENIHUGG-UHFFFAOYSA-N,Cc1ccccc1NC(=O)c2cc3ccccc3cc2O,-4.6234419541000005,0.0,1,G1,277.32300000000004,4.106120000000002,84.74500000000005,21.0,2.0,2.0,3.0,2.0,104.0,3.0,0.0,0.0,3.0,49.33,122.40566412193726,1.9794710192312177,824.3162038620292,1,7742,training
-A-539,"methyl 3-amino-5,6-dichloropyrazine-2-carboxylate","InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)",USYMCUGEGUFUBI-UHFFFAOYSA-N,COC(=O)c1nc(Cl)c(Cl)nc1N,-4.5348386091,0.0,1,G1,222.031,1.1522,47.8039,13.0,5.0,1.0,7.0,1.0,70.0,1.0,0.0,0.0,1.0,78.1,83.82207379050992,3.23123060519751,355.97775522887986,1,7742,training
-A-542,"N,N-dibutyloctadec-9-enamide","InChI=1S/C26H51NO/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27(24-8-5-2)25-9-6-3/h15-16H,4-14,17-25H2,1-3H3/b16-15-",YMGHPIVBMBXPCR-NXVVXOECSA-N,CCCCCCCC\C=C/CCCCCCCC(=O)N(CCCC)CCCC,-4.788985440799999,0.0,1,G1,393.7000000000002,8.452700000000007,125.8480000000001,28.0,1.0,0.0,2.0,21.0,166.0,0.0,0.0,0.0,0.0,20.31,177.0945566258077,3.511128153796721,342.3419783509676,1,7742,training
-A-543,"(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate","InChI=1S/C14H22O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h10-11H,1,6-8H2,2-5H3",IAXXETNIOYFMLW-UHFFFAOYSA-N,CC(=C)C(=O)OC1CC2CCC1(C)C2(C)C,-4.5442204359,0.0335874127999997,2,G3,222.32799999999995,3.320500000000002,63.923000000000044,16.0,2.0,0.0,2.0,2.0,90.0,0.0,2.0,2.0,2.0,26.3,98.05730050529338,2.1592743675639525,342.6445042962167,1,7742,training
-A-545,nonyl acetate,"InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3",GJQIMXVRFNLMTB-UHFFFAOYSA-N,CCCCCCCCCOC(C)=O,-4.4708606495,0.0,1,G1,186.295,3.3001000000000023,54.62600000000005,13.0,2.0,0.0,2.0,8.0,78.0,0.0,0.0,0.0,0.0,26.3,81.66373950134629,2.8729187591669154,121.2586863990795,1,7742,training
-A-547,"1,3-xylene; 1,4-diethylcyclohexane; 8,15-diethylhexacosane; anthracene; naphthalene; tetradecahydroanthracene; triacontane","InChI=1S/2C30H62.C14H24.C14H10.C10H8.C10H20.C8H10/c1-5-9-11-13-14-15-16-18-22-26-30(8-4)28-24-20-19-23-27-29(7-3)25-21-17-12-10-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;1-3-9-5-7-10(4-2)8-6-9;1-7-4-3-5-8(2)6-7/h29-30H,5-28H2,1-4H3;3-30H2,1-2H3;11-14H,1-10H2;1-10H;1-8H;9-10H,3-8H2,1-2H3;3-6H,1-2H3",DXACIACMWHJFHD-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCC(CC)CCCCCCC(CC)CCCCCCC.CCC1CCC(CC)CC1.Cc2cccc(C)c2.C3CCC4CC5CCCCC5CC4C3.c6ccc7ccccc7c6.c8ccc9cc%10ccccc%10cc9c8,-5.4050532611,0.5972571709499999,2,G2,1590.843999999999,40.751839999999945,528.5860000000031,116.0,0.0,0.0,0.0,54.0,660.0,6.0,4.0,4.0,10.0,0.0,724.9872692719983,2.9995886216196826e-07,2772.2498084089534,1,7742,training
-A-550,anthracene; benzene; ethylbenzene; naphthalene; tetradecane,"InChI=1S/C14H10.C14H30.C10H8.C8H10.C6H6/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2-6-10-8-4-3-7-9(10)5-1;1-2-8-6-4-3-5-7-8;1-2-4-6-5-3-1/h1-10H;3-14H2,1-2H3;1-8H;3-7H,2H2,1H3;1-6H",PBMFOKZETGSLTK-UHFFFAOYSA-N,CCCCCCCCCCCCCC.CCc1ccccc1.c2ccccc2.c3ccc4ccccc4c3.c5ccc6cc7ccccc7cc6c5,-5.0416978328,0.5972571709500003,2,G2,689.0840000000001,16.475799999999964,234.41599999999912,52.0,0.0,0.0,0.0,12.0,272.0,7.0,0.0,0.0,7.0,0.0,316.5100777773571,1.8053760748192369e-07,1628.0208283899958,1,7742,training
-A-551,naphthalene,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,UFWIBTONFRDIAS-UHFFFAOYSA-N,c1ccc2ccccc2c1,-4.3112256046,0.7189518625146027,5,G4,128.17399999999995,2.839800000000001,43.94800000000003,10.0,0.0,0.0,0.0,0.0,48.0,2.0,0.0,0.0,2.0,0.0,60.11306765123217,2.888051601657992,271.01518240905483,1,7742,training
-A-553,cyclohexyl 2-hydroxybenzoate,"InChI=1S/C13H16O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2",NUQDJSMHGCTKNL-UHFFFAOYSA-N,Oc1ccccc1C(=O)OC2CCCCC2,-4.5540762927,0.0322996231000001,2,G3,220.26799999999992,2.8817000000000013,60.395300000000034,16.0,3.0,1.0,3.0,2.0,86.0,1.0,1.0,1.0,2.0,46.53,95.04946784849064,1.9953977722801717,367.1953853570545,1,7742,training
-A-555,hex-3-en-1-yl hex-3-enoate,"InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6-",UZJQQWFHPLYECS-SFECMWDFSA-N,CC\C=C/CCOC(=O)C\C=C/CC,-4.5097094839,0.0662658316396894,5,G5,196.29,3.242200000000002,59.05500000000004,14.0,2.0,0.0,2.0,7.0,80.0,0.0,0.0,0.0,0.0,26.3,86.64947555137437,3.352724161035721,192.49841012019368,1,7742,training
-A-557,"2,3-dihydroxypropyl laurate","InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3",ARIWANIATODDMH-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OCC(O)CO,-4.6602344394,0.3890756251500002,2,G3,274.40099999999995,2.8037000000000014,75.89560000000004,19.0,4.0,2.0,4.0,13.0,114.0,0.0,0.0,0.0,0.0,66.76,116.71197546332476,3.1839590366954367,206.32225504134135,1,7742,training
-A-558,2-benzoyl-5-methoxyphenol,"InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3",DXGLGDHPHMLXJC-UHFFFAOYSA-N,COc1ccc(c(O)c1)C(=O)c2ccccc2,-4.5802538276,0.1505149978499997,2,G3,228.247,2.6318,64.53330000000003,17.0,3.0,1.0,3.0,3.0,86.0,2.0,0.0,0.0,2.0,46.53,99.28768263610088,2.382869010605733,532.4185153473758,1,7742,training
-A-563,ethyl benzoate,"InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3",MTZQAGJQAFMTAQ-UHFFFAOYSA-N,CCOC(=O)c1ccccc1,-2.3999022404,0.0646548303093888,3,G5,150.177,1.8633,42.39850000000003,11.0,2.0,0.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,26.3,65.80129679223742,2.6930079504145,228.57786591623355,1,7742,training
-A-564,3-phenylpropanoic acid,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",XMIIGOLPHOKFCH-UHFFFAOYSA-N,OC(=O)CCc1ccccc1,-1.4057514128,0.0978757063999999,2,G3,150.177,1.7038,42.39880000000003,11.0,1.0,1.0,2.0,3.0,58.0,1.0,0.0,0.0,1.0,37.3,65.48198531492656,2.453018743531937,228.5778659162335,1,7742,training
-A-566,"(2E)-3,7-dimethylocta-2,6-dienal","InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+",WTEVQBCEXWBHNA-JXMROGBWSA-N,CC(C)=CCC\C(C)=C\C=O,-2.4116682055000003,0.2116831856113469,3,G5,152.237,2.878000000000001,48.48600000000003,11.0,1.0,0.0,1.0,4.0,62.0,0.0,0.0,0.0,0.0,17.07,68.80604609307427,3.6257596603687854,171.3117986128446,1,7742,training
-A-568,2-hexylcyclopentanone,"InChI=1S/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h10H,2-9H2,1H3",JTHVYOIHZNYRCC-UHFFFAOYSA-N,CCCCCCC1CCCC1=O,-3.4515155376,0.0,1,G1,168.27999999999997,3.3260000000000023,51.10700000000004,12.0,1.0,0.0,1.0,5.0,70.0,0.0,1.0,1.0,1.0,17.07,75.54436311831019,2.022982494030426,139.93953880615516,1,7742,training
-A-574,2-amino-5-chlorophenol,"InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2",FZCQMIRJCGWWCL-UHFFFAOYSA-N,Nc1ccc(Cl)cc1O,-2.3906599281,0.0,1,G1,143.573,1.6278,37.52920000000001,9.0,2.0,2.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,46.25,57.86879379558736,3.171678030440915,224.29788705001036,1,7742,training
-A-575,4-ethoxybenzoic acid,"InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)",SHSGDXCJYVZFTP-UHFFFAOYSA-N,CCOc1ccc(cc1)C(O)=O,-2.4548997462,0.0,1,G1,166.17599999999996,1.7835,44.57030000000002,12.0,2.0,1.0,3.0,3.0,64.0,1.0,0.0,0.0,1.0,46.53,70.59553054443344,2.780862288870475,263.60706625991145,1,7742,training
-A-576,lead(+2) cation dicarbonate dihydroxide,"InChI=1S/2CH2O3.2H2O.3Pb/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);2*1H2;;;/q;;;;3*+2/p-6",RYZCLUQMCYZBJQ-UHFFFAOYSA-H,[OH-].[OH-].[Pb++].[Pb++].[Pb++].[O-]C([O-])=O.[O-]C([O-])=O,-5.5472319177,0.0559868797000002,2,G3,775.6300000000001,-6.390000000000002,31.9256,13.0,8.0,0.0,11.0,0.0,70.0,0.0,0.0,0.0,0.0,186.38,133.41916508214055,-7.999999970370371e-09,75.38992885097848,1,7742,training
-A-578,"2,6-dichloro-4-(trifluoromethyl)aniline","InChI=1S/C7H4Cl2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2",ITNMAZSPBLRJLU-UHFFFAOYSA-N,Nc1c(Cl)cc(cc1Cl)C(F)(F)F,-3.591642752,0.0,1,G1,230.01599999999996,3.5944000000000003,45.8764,13.0,1.0,1.0,6.0,0.0,72.0,1.0,0.0,0.0,1.0,26.02,82.23937459344833,3.292030545545625,311.994919021124,1,7742,training
-A-579,Desipramine,"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",HCYAFALTSJYZDH-UHFFFAOYSA-N,CNCCCN1c2ccccc2CCc3ccccc13,-3.6576170412,0.0138085206,2,G3,266.388,3.5328000000000026,85.84170000000005,20.0,2.0,1.0,2.0,4.0,104.0,2.0,0.0,1.0,3.0,15.27,120.98201471222283,1.9961712661354007,529.6358349258871,1,7742,training
-A-584,"decane-1,2-diol","InChI=1S/C10H22O2/c1-2-3-4-5-6-7-8-10(12)9-11/h10-12H,2-9H2,1H3",YSRSBDQINUMTIF-UHFFFAOYSA-N,CCCCCCCCC(O)CO,-2.4785789552,0.0,1,G1,174.284,2.0902000000000007,51.08560000000004,12.0,2.0,2.0,2.0,8.0,74.0,0.0,0.0,0.0,0.0,40.46,75.61219756179105,2.901852426069751,83.9077646698008,1,7742,training
-A-586,2-(butan-2-yl)cyclohexan-1-one,"InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3",RQXTZKGDMNIWJF-UHFFFAOYSA-N,CCC(C)C1CCCCC1=O,-2.427057806,0.0,1,G1,154.253,2.791800000000001,46.42000000000002,11.0,1.0,0.0,1.0,2.0,64.0,0.0,1.0,1.0,1.0,17.07,69.17942100391356,2.4700357043729846,139.8082034586482,1,7742,training
-A-587,4-formyl-2-methoxyphenyl 2-methylpropanoate,"InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3",BGKAKRUFBSTALK-UHFFFAOYSA-N,COc1cc(C=O)ccc1OC(=O)C(C)C,-2.5886676064,0.0,1,G1,222.23999999999995,2.0691,58.85450000000003,16.0,4.0,0.0,4.0,4.0,86.0,1.0,0.0,0.0,1.0,52.6,94.1711904649779,2.954802731740674,396.00527574751527,1,7742,training
-A-588,toluene,"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",YXFVVABEGXRONW-UHFFFAOYSA-N,Cc1ccccc1,-2.2062982993,0.0231346988532763,3,G5,92.141,1.99502,31.17899999999999,7.0,0.0,0.0,0.0,0.0,36.0,1.0,0.0,0.0,1.0,0.0,43.79634523389357,3.0214653097240864,129.96566024533826,1,7742,training
-A-594,strontium 4-[(4-chloro-5-methyl-2-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate (1:1),"InChI=1S/C18H13ClN2O6S.Sr/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,20H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2/b21-16+;",ZZUKBDPLHIIUFR-JEBHESKQSA-L,[Sr++].Cc1cc(N\N=C/2C(=O)C(=Cc3ccccc23)C([O-])=O)c(cc1Cl)[S]([O-])(=O)=O,-3.9441003714,1.7921656122000005,2,G2,506.4340000000002,0.7039199999999999,104.4989,29.0,8.0,1.0,11.0,4.0,144.0,2.0,0.0,1.0,3.0,138.79,207.8352124899284,2.999996751336934e-06,1190.8326565222303,1,7742,training
-A-597,"3-(4-ethylphenyl)-2,2-dimethylpropanenitrile","InChI=1S/C13H17N/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8H,4,9H2,1-3H3",NWMCCMGWYCKNJR-UHFFFAOYSA-N,CCc1ccc(CC(C)(C)C#N)cc1,-3.3513392636000003,0.0,1,G1,187.286,3.341280000000002,58.91800000000004,14.0,1.0,0.0,1.0,3.0,74.0,1.0,0.0,0.0,1.0,23.79,86.37857760174195,2.7486300162092823,327.2483499978795,1,7742,training
-A-599,"1,6-dichlorohexane",InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2,OVISMSJCKCDOPU-UHFFFAOYSA-N,ClCCCCCCCl,-3.4346473299,0.0,1,G1,155.068,3.0244000000000018,39.908000000000015,8.0,0.0,0.0,2.0,5.0,50.0,0.0,0.0,0.0,0.0,0.0,61.170494053575936,2.53006045688352,31.509775004326936,1,7742,training
-A-601,ethoxybenzene,"InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3",DLRJIFUOBPOJNS-UHFFFAOYSA-N,CCOc1ccccc1,-2.3318416428,0.5739888603000001,2,G2,122.16699999999996,2.0853,37.61100000000001,9.0,1.0,0.0,1.0,2.0,48.0,1.0,0.0,0.0,1.0,9.23,55.274832577797056,2.61489994009295,157.4784207656209,1,7742,training
-A-604,iron(3+) ion tris(4-methylbenzene-1-sulfonate),"InChI=1S/3C7H8O3S.Fe/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3",FYMCOOOLDFPFPN-UHFFFAOYSA-K,[Fe+3].Cc1ccc(cc1)[S]([O-])(=O)=O.Cc2ccc(cc2)[S]([O-])(=O)=O.Cc3ccc(cc3)[S]([O-])(=O)=O,-0.0080331121,0.0,1,G1,569.4360000000003,2.694860000000001,117.42660000000004,34.0,9.0,0.0,13.0,3.0,185.0,3.0,0.0,0.0,3.0,171.59999999999997,210.133608484216,4.73478256883365e-07,1190.610941498677,1,7742,training
-A-606,prop-2-en-1-yl 2-phenoxyacetate,"InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2",VUFZVGQUAVDKMC-UHFFFAOYSA-N,C=CCOC(=O)COc1ccccc1,-2.5363732086,0.0,1,G1,192.21400000000003,1.7946,53.09300000000003,14.0,3.0,0.0,3.0,5.0,74.0,1.0,0.0,0.0,1.0,35.53,82.95512321835328,2.268439796540574,292.660770563408,1,7742,training
-A-610,hexanedioic acid - piperazine (1:1),"InChI=1S/C6H10O4.C4H10N2/c7-5(8)3-1-2-4-6(9)10;1-2-6-4-3-5-1/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2",BVEGEKOBSPXUJS-UHFFFAOYSA-N,OC(=O)CCCCC(O)=O.C1CNCCN1,-0.6232866861,0.0387381641,2,G3,232.28,-0.1047999999999986,59.47900000000004,16.0,4.0,4.0,6.0,5.0,94.0,0.0,1.0,1.0,1.0,98.66,95.03496612909468,3.1499998902333376e-07,177.4859352668405,1,7742,training
-A-614,"4-amino-2,5-dimethoxy-N-methylbenzenesulfonamide","InChI=1S/C9H14N2O4S/c1-11-16(12,13)9-5-7(14-2)6(10)4-8(9)15-3/h4-5,11H,10H2,1-3H3",CISVVDNATRQDNU-UHFFFAOYSA-N,CN[S](=O)(=O)c1cc(OC)c(N)cc1OC,-3.6510805625,0.0,1,G1,246.28799999999995,0.1940999999999997,60.203900000000026,16.0,5.0,2.0,7.0,4.0,90.0,1.0,0.0,0.0,1.0,90.65,94.40384869473635,3.483191801543484,484.52750703526135,1,7742,training
-A-616,phosphoric acid; urea,"InChI=1S/CH4N2O.H3O4P/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H3,1,2,3,4)",DZHMRSPXDUUJER-UHFFFAOYSA-N,NC(N)=O.O[P](O)(O)=O,0.5376020021,0.0,1,G1,158.04999999999998,-1.9048000000000005,28.033700000000003,9.0,2.0,5.0,8.0,0.0,56.0,0.0,0.0,0.0,0.0,146.87,50.518697606491095,0.0,114.6550220320536,1,7742,training
-A-617,urea,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",XSQUKJJJFZCRTK-UHFFFAOYSA-N,NC(N)=O,0.9578400994,0.0293940437,2,G3,60.056,-0.9762000000000002,13.7708,4.0,1.0,2.0,3.0,0.0,24.0,0.0,0.0,0.0,0.0,69.11,23.580554521898744,2.8030394876740514,29.019550008653876,1,7742,training
-A-618,1H-benzimidazol-2-ol,"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",SILNNFMWIMZVEQ-UHFFFAOYSA-N,O=C1Nc2ccccc2N1,-2.3927519971,0.0,1,G1,134.13799999999998,0.8561999999999999,38.91940000000001,10.0,1.0,2.0,3.0,0.0,50.0,2.0,0.0,0.0,2.0,48.65,56.70339815323675,3.007619546803024,362.89835341124046,1,7742,training
-A-620,3-methyl-5-(prop-2-enoyloxy)pentyl prop-2-enoate,"InChI=1S/C12H18O4/c1-4-11(13)15-8-6-10(3)7-9-16-12(14)5-2/h4-5,10H,1-2,6-9H2,3H3",IQGIEMYBDGDBMR-UHFFFAOYSA-N,CC(CCOC(=O)C=C)CCOC(=O)C=C,-2.6214335505,0.0,1,G1,226.27199999999996,1.8611,60.71000000000003,16.0,4.0,0.0,4.0,8.0,90.0,0.0,0.0,0.0,0.0,52.6,95.92454288092505,3.473591235414658,231.7443751081734,1,7742,training
-A-622,3-chloroaniline,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",PNPCRKVUWYDDST-UHFFFAOYSA-N,Nc1cccc(Cl)c1,-1.3733684129,0.0268237251999999,2,G3,127.574,1.9222,35.86440000000001,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,26.02,53.07456004339135,3.077660437970554,168.38833891467198,1,7742,training
-A-624,decahydronaphthalen-2-yl acetate,"InChI=1S/C12H20O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h10-12H,2-8H2,1H3",XKCLIPLFEJSOAT-UHFFFAOYSA-N,CC(=O)OC1CCC2CCCCC2C1,-3.5605044152,0.0,1,G1,196.29,2.908400000000001,54.85300000000005,14.0,2.0,0.0,2.0,1.0,80.0,0.0,2.0,2.0,2.0,26.3,86.01701930868444,1.857394993050245,212.3672688787752,1,7742,training
-A-625,"2-hexadecan-2-yl-4,6-dimethylphenol","InChI=1S/C24H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)25/h18-19,21,25H,5-17H2,1-4H3",TVWGHFVGFWIHFN-UHFFFAOYSA-N,CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O,-7.335707322699999,0.4859856381999998,2,G3,346.59900000000005,8.203740000000005,111.6908000000001,25.0,1.0,1.0,1.0,14.0,144.0,1.0,0.0,0.0,1.0,20.23,156.79459493083198,2.045784385643052,463.40857385764144,1,7742,training
-A-626,cyclopentene,"InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2",LPIQUOYDBNQMRZ-UHFFFAOYSA-N,C1CC=CC1,-2.1049144818000003,0.2621168996999998,2,G3,68.11900000000001,1.7265,22.990999999999996,5.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,1.0,1.0,0.0,32.50358529970249,2.3238508690240813,38.0,1,7742,training
-A-638,methane; sulfuric acid,"InChI=1S/CH4.H2O4S/c;1-5(2,3)4/h1H4;(H2,1,2,3,4)",LRPCLTPZMUIPFK-UHFFFAOYSA-N,C.O[S](O)(=O)=O,-3.3330935045,0.868691230089373,5,G4,114.122,-0.0166999999999998,20.9084,6.0,2.0,2.0,5.0,0.0,40.0,0.0,0.0,0.0,0.0,74.6,36.37695581965344,0.0,90.7164928725825,1,7742,training
-A-639,hexafluoroethane,"InChI=1S/C2F6/c3-1(4,5)2(6,7)8",WMIYKQLTONQJES-UHFFFAOYSA-N,FC(F)(F)C(F)(F)F,-2.4239072122,0.9124963939,2,G2,138.01000000000002,2.111,12.11,8.0,0.0,0.0,6.0,0.0,50.0,0.0,0.0,0.0,0.0,0.0,40.09740555978356,4.020391543176799,61.50977500432693,1,7742,training
-A-640,"(4E)-5,9-dimethyldeca-4,8-dienal","InChI=1S/C12H20O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h7-8,10H,4-6,9H2,1-3H3/b12-8-",MMLYERLRGHVBEK-WQLSENKSSA-N,CC(C)=CCC\C(C)=C/CCC=O,-3.5383035446,0.0,1,G1,180.291,3.6582000000000026,57.72000000000004,13.0,1.0,0.0,1.0,6.0,74.0,0.0,0.0,0.0,0.0,17.07,81.5359303218675,3.601299450598324,195.17001630580293,1,7742,training
-A-645,phenyl methacrylate,"InChI=1S/C10H10O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-7H,1H2,2H3",QIWKUEJZZCOPFV-UHFFFAOYSA-N,CC(=C)C(=O)Oc1ccccc1,-2.4948513605,0.0,1,G1,162.188,2.1681,46.89100000000003,12.0,2.0,0.0,2.0,2.0,62.0,1.0,0.0,0.0,1.0,26.3,71.47663587444978,2.650397773274872,287.9667060215555,1,7742,training
-A-646,cobalt(2+) bis(4-oxopent-2-en-2-olate),"InChI=1S/2C5H8O2.Co/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2",UTYYEGLZLFAFDI-UHFFFAOYSA-L,[Co++].CC([O-])=CC(C)=O.CC([O-])=CC(C)=O,-1.6975300994,0.0169880403999999,2,G3,257.15099999999995,-0.3235000000000001,48.876000000000026,15.0,4.0,0.0,5.0,2.0,87.0,0.0,0.0,0.0,0.0,80.25999999999999,99.88190033250186,-1.7999999773125007e-07,230.59595362047995,1,7742,training
-A-648,"2,6-di-tert-butyl-4-[(dimethylamino)methyl]phenol","InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,19H,11H2,1-8H3",VMZVBRIIHDRYGK-UHFFFAOYSA-N,CN(C)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-2.7113870277,1.210300847216804,4,G4,263.42499999999995,4.048800000000004,82.89780000000006,19.0,2.0,1.0,2.0,2.0,108.0,1.0,0.0,0.0,1.0,23.47,117.99983380025904,3.4787084336700778,412.30547357609953,1,7742,training
-A-649,4-cyclohexyl-4-methylpentan-2-one,"InChI=1S/C12H22O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3",OAFJAALOFJVHMK-UHFFFAOYSA-N,CC(=O)CC(C)(C)C1CCCCC1,-3.5481536429,0.0,1,G1,182.30699999999996,3.5720000000000027,55.654000000000046,13.0,1.0,0.0,1.0,3.0,76.0,0.0,1.0,1.0,1.0,17.07,81.90930523270679,2.501356702851932,175.56349808388825,1,7742,training
-A-652,5-methyl-2-(propan-2-yl)cyclohexan-1-ol,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3",NOOLISFMXDJSKH-UHFFFAOYSA-N,CC(C)C1CCC(C)CC1O,-2.4880091207,0.0812830658789774,5,G5,156.269,2.439500000000001,47.34980000000002,11.0,1.0,1.0,1.0,1.0,66.0,0.0,1.0,1.0,1.0,20.23,69.8121326560658,2.437159260034696,120.0411847243922,1,7742,training
-A-653,Cobalt molybdate,InChI=1S/Co.Mo.4O/q+2;;;;2*-1,KYYSIVCCYWZZLR-UHFFFAOYSA-N,[Co++].[O-][Mo]([O-])(=O)=O,-2.6343205414,0.0,1,G1,218.869,-2.6206,1.373,6.0,4.0,0.0,6.0,0.0,39.0,0.0,0.0,0.0,0.0,80.25999999999999,48.09100054232129,0.0,90.7164928725825,1,7742,training
-A-655,"1-N-phenylbenzene-1,4-diamine","InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2",ATGUVEKSASEFFO-UHFFFAOYSA-N,Nc1ccc(Nc2ccccc2)cc1,-2.5631304762,0.0,1,G1,184.242,3.0124000000000013,60.579100000000025,14.0,2.0,2.0,2.0,2.0,70.0,2.0,0.0,0.0,2.0,38.05,83.37825020618176,2.155110851234288,392.4267229032693,1,7742,training
-A-656,"N,2-dimethyl-N-phenylbutanamide","InChI=1S/C12H17NO/c1-4-10(2)12(14)13(3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3",LNODIGSABOGNBQ-UHFFFAOYSA-N,CCC(C)C(=O)N(C)c1ccccc1,-1.5805795126,0.0,1,G1,191.27400000000003,2.695500000000001,59.307000000000045,14.0,1.0,0.0,2.0,3.0,76.0,1.0,0.0,0.0,1.0,20.31,85.54241157612375,2.756529398571093,294.44985586192786,1,7742,training
-A-659,pyridine-3-carboxamide,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",DFPAKSUCGFBDDF-UHFFFAOYSA-N,NC(=O)c1cccnc1,0.6121583154,0.0,1,G1,122.12699999999997,0.1805000000000001,32.7549,9.0,2.0,1.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,55.98,52.51740601189656,2.981454614041131,207.5576620543373,1,7742,training
-A-660,bis(4-hydroxy-N-methylanilinium) sulfate,"InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)",ZVNPWFOVUDMGRP-UHFFFAOYSA-N,CNc1ccc(O)cc1.CNc2ccc(O)cc2.O[S](O)(=O)=O,-0.838079267,0.1064984112499999,2,G3,344.38900000000007,2.2149999999999994,89.48440000000004,23.0,6.0,6.0,9.0,2.0,128.0,2.0,0.0,0.0,2.0,139.12,134.55010937131544,3.317460287044029e-07,603.1717764855623,1,7742,training
-A-661,"trisodium (4E)-3-oxo-4-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2,7-disulfonate","InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-19+;;;",VOBHRQFELWTZFS-DXVNCNPQSA-K,[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc2c(c1)C=C(C(=O)/C2=N/Nc3ccc(c4ccccc34)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-1.0824140873,0.03959062305,2,G3,604.4830000000003,-8.055000000000014,119.1573,38.0,12.0,1.0,18.0,5.0,182.0,3.0,0.0,1.0,4.0,213.06,283.6374458171736,2.406665406896974e-06,1821.9484329702357,1,7742,training
-A-662,"3,5-dimethylphenol","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",TUAMRELNJMMDMT-UHFFFAOYSA-N,Cc1cc(C)cc(O)c1,-1.3879839049,0.00527509115,2,G3,122.16699999999996,2.00904,37.5808,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,3.165670309917317,165.32984016148868,1,7742,training
-A-665,"2,2-bis[(prop-2-enoyloxy)methyl]butyl prop-2-enoate","InChI=1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3",DAKWPKUUDNSNPN-UHFFFAOYSA-N,CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,-2.772789495,0.0,1,G1,296.319,1.5704,76.19200000000002,21.0,6.0,0.0,6.0,10.0,116.0,0.0,0.0,0.0,0.0,78.9,123.60483352148124,4.872529374632145,364.0662420027632,1,7742,training
-A-666,"2,6-dimethylheptan-4-one","InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3",PTTPXKJBFFKCEK-UHFFFAOYSA-N,CC(C)CC(=O)CC(C)C,-2.4540578458,0.3572114815085936,3,G5,142.242,2.6477000000000013,43.917000000000016,10.0,1.0,0.0,1.0,4.0,60.0,0.0,0.0,0.0,0.0,17.07,63.82031004304616,3.4443870603345483,91.29589375350572,1,7742,training
-A-667,"4-allyl-1,2-dimethoxybenzene","InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3",ZYEMGPIYFIJGTP-UHFFFAOYSA-N,COc1ccc(CC=C)cc1OC,-2.5520132395,0.0,1,G1,178.231,2.432300000000001,53.44700000000003,13.0,2.0,0.0,2.0,4.0,70.0,1.0,0.0,0.0,1.0,18.46,78.7936011183095,2.975326756105488,292.141794956603,1,7742,training
-A-668,7-amino-4-hydroxynaphthalene-2-sulfonic acid,"InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)",KYARBIJYVGJZLB-UHFFFAOYSA-N,Nc1ccc2c(O)cc(cc2c1)[S](O)(=O)=O,-2.6798855726,0.0484550065,2,G3,239.252,1.3743,59.83980000000002,16.0,4.0,3.0,6.0,1.0,84.0,2.0,0.0,0.0,2.0,100.62,91.8758281104815,2.851898648979944,663.8185193123855,1,7742,training
-A-669,aluminium(3+) ion 6-sulfonato-1-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-2-olate,"InChI=1S/C16H12N2O7S2.Al/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;/h1-9,19H,(H,20,21,22)(H,23,24,25);/q;+3/p-3",FFVVMXXUKCHQFS-UHFFFAOYSA-K,[Al+3].[O-]c1ccc2cc(ccc2c1N=Nc3ccc(cc3)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-2.9368865529000003,0.0,1,G1,432.37100000000015,1.7562000000000002,95.69240000000002,28.0,9.0,0.0,12.0,4.0,140.0,3.0,0.0,0.0,3.0,162.17999999999998,170.54195846604932,2.803330335300545e-06,1272.3406604754432,1,7742,training
-A-675,"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","InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",QUQPHWDTPGMPEX-QJBIFVCTSA-N,COc1ccc(cc1O)[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,-5.0104856455,0.1208484896481467,6,G5,610.5650000000003,-1.1566000000000003,140.6989,43.0,15.0,8.0,15.0,7.0,236.0,2.0,2.0,3.0,5.0,234.29,244.50674118997216,1.3039965777101097,1319.3038683813045,1,7742,training
-A-676,2-[(2-hydroxyethyl)[(9E)-octadec-9-en-1-yl]amino]ethan-1-ol,"InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3/b10-9+",BITAPBDLHJQAID-MDZDMXLPSA-N,CCCCCCCC/C=C/CCCCCCCCN(CCO)CCO,-4.7801182897,0.0,1,G1,355.6070000000001,5.310500000000006,110.06360000000008,25.0,3.0,2.0,3.0,20.0,150.0,0.0,0.0,0.0,0.0,43.7,157.0617335725695,3.232520543937487,262.7528342511749,1,7742,training
-A-677,"tributyl benzene-1,2,4-tricarboxylate","InChI=1S/C21H30O6/c1-4-7-12-25-19(22)16-10-11-17(20(23)26-13-8-5-2)18(15-16)21(24)27-14-9-6-3/h10-11,15H,4-9,12-14H2,1-3H3",RJIFVNWOLLIBJV-UHFFFAOYSA-N,CCCCOC(=O)c1ccc(C(=O)OCCCC)c(c1)C(=O)OCCCC,-4.807173711,0.0,1,G1,378.46500000000015,4.557300000000004,102.01350000000006,27.0,6.0,0.0,6.0,12.0,150.0,1.0,0.0,0.0,1.0,78.90000000000002,160.73073682409807,3.0087265310995903,623.0978890494772,1,7742,training
-A-679,"1-(butan-2-yl)-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one","InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3",FFAQILVGBAELHN-UHFFFAOYSA-N,CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(O)cc4,-4.8285219564,0.0,1,G1,393.4910000000002,3.037200000000001,115.35880000000004,29.0,7.0,1.0,7.0,5.0,152.0,3.0,1.0,1.0,4.0,66.53,169.97157341041788,1.433146255584994,998.9319320169532,1,7742,training
-A-680,3-(trimethoxysilyl)propyl prop-2-enoate,"InChI=1S/C9H18O5Si/c1-5-9(10)14-7-6-8-15(11-2,12-3)13-4/h5H,1,6-8H2,2-4H3",KBQVDAIIQCXKPI-UHFFFAOYSA-N,CO[Si](CCCOC(=O)C=C)(OC)OC,-4.6063887787,0.0,1,G1,234.324,0.9837999999999998,57.36100000000003,15.0,5.0,0.0,6.0,8.0,88.0,0.0,0.0,0.0,0.0,53.99000000000001,91.33586076099132,3.808771305633729,194.4147221602608,1,7742,training
-A-683,undecan-1-ol,"InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3",KJIOQYGWTQBHNH-UHFFFAOYSA-N,CCCCCCCCCCCO,-4.4804406676,0.0,1,G1,172.31199999999998,3.5095000000000023,54.31280000000004,12.0,1.0,1.0,1.0,9.0,74.0,0.0,0.0,0.0,0.0,20.23,77.18290592399167,2.72724281291869,61.40436410139085,1,7742,training
-A-689,"(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl prop-2-enoate","InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10?,13+/m0/s1",PSGCQDPCAWOCSH-BOURZNODSA-N,CC1(C)[C@H]2CC[C@]1(C)C(C2)OC(=O)C=C,-4.5830924552,0.2805331453000002,2,G3,208.301,2.930400000000001,59.30600000000004,15.0,2.0,0.0,2.0,2.0,84.0,0.0,2.0,2.0,2.0,26.3,91.6923583908968,2.1860629445674684,305.6578138422799,1,7742,training
-A-690,"2-quinolin-2-yl-1H-indene-1,3(2H)-dione","InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H",IZMJMCDDWKSTTK-UHFFFAOYSA-N,O=C1C(c2ccc3ccccc3n2)C(=O)c4ccccc14,-4.7011861265,0.75377624935,2,G2,273.291,3.397600000000001,79.58700000000003,21.0,3.0,0.0,3.0,1.0,100.0,3.0,0.0,1.0,4.0,47.03,120.80184922799086,1.8649637073068857,863.3687317678382,1,7742,training
-A-691,tert-butoxy 2-ethylhexyl carbonate,"InChI=1S/C13H26O4/c1-6-8-9-11(7-2)10-15-12(14)16-17-13(3,4)5/h11H,6-10H2,1-5H3",BRQMAAFGEXNUOL-UHFFFAOYSA-N,CCCCC(CC)COC(=O)OOC(C)(C)C,-4.6599585126,0.0,1,G1,246.34699999999995,4.086100000000004,66.57700000000006,17.0,4.0,0.0,4.0,7.0,102.0,0.0,0.0,0.0,0.0,44.760000000000005,104.55000950489152,3.732232764465368,207.95522693971725,1,7742,training
-A-693,"3,3,5-trimethylcyclohexyl 2-methylprop-2-enoate","InChI=1S/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3",DABQKEQFLJIRHU-UHFFFAOYSA-N,CC1CC(CC(C)(C)C1)OC(=O)C(C)=C,-4.5985985087,0.0,1,G1,210.317,3.320500000000002,61.490000000000045,15.0,2.0,0.0,2.0,2.0,86.0,0.0,1.0,1.0,1.0,26.3,92.698189544426,2.5571474595925494,265.7095182335194,1,7742,training
-A-697,"Butanal, reaction products with aniline","InChI=1S/C6H7N.C4H8O/c7-6-4-2-1-3-5-6;1-2-3-4-5/h1-5H,7H2;4H,2-3H2,1H3",SRGBNANKQPZXFZ-UHFFFAOYSA-N,CCCC=O.Nc1ccccc1,-4.5021013295,0.0,1,G1,165.23600000000002,2.2542,51.82640000000003,12.0,2.0,1.0,2.0,2.0,66.0,1.0,0.0,0.0,1.0,43.09,73.39841552766912,2.168571397154082e-07,196.253369807243,1,7742,training
-A-698,zinc(2+) ion didodecanoate,"InChI=1S/2C12H24O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2",GPYYEEJOMCKTPR-UHFFFAOYSA-L,[Zn++].CCCCCCCCCCCC([O-])=O.CCCCCCCCCCCC([O-])=O,-4.9505314842,0.0,1,G1,464.0180000000004,5.311900000000005,113.7020000000001,29.0,4.0,0.0,5.0,20.0,168.0,0.0,0.0,0.0,0.0,80.25999999999999,192.9335905595252,-4.5066664846666747e-07,302.84234884139187,1,7742,training
-A-699,"3-methyl-N-(3-{3-methyl-N-[2-(3-methyl-N-{2-[2-(2-methylheptadecyl)-4,5-dihydro-1H-imidazol-1-yl]ethyl}octadecanamido)ethyl]octadecanamido}propyl)octadecanamide; 3-methyl-N-(3-{[2-(3-methyl-N-{2-[2-(2-methylheptadecyl)-4,5-dihydro-1H-imidazol-1-yl]ethyl}octadecanamido)ethyl]amino}propyl)octadecanamide; 3-methyl-N-(3-{[2-({2-[2-(2-methylheptadecyl)-4,5-dihydro-1H-imidazol-1-yl]ethyl}amino)ethyl]amino}propyl)octadecanamide; 3-methyl-N-[3-({2-[(2-{[2-(3-methyloctadecanamido)ethyl]amino}ethyl)amino]ethyl}amino)propyl]octadecanamide; 3-methyl-N-{2-[(2-{3-methyl-N-[2-(piperazin-1-yl)ethyl]octadecanamido}ethyl)amino]ethyl}octadecanamide; 3-methyl-N-{2-[2-(2-methylheptadecyl)-4,5-dihydro-1H-imidazol-1-yl]ethyl}-N-[2-(piperazin-1-yl)ethyl]octadecanamide; 3-methyl-N-{3-[(2-{3-methyl-N-[2-({2-[(4-methylnonadec-1-en-2-yl)amino]ethyl}amino)ethyl]octadecanamido}ethyl)amino]propyl}octadecanamide","InChI=1S/C18H36O2.C8H23N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-1-3-11-5-7-13-8-6-12-4-2-10/h2-17H2,1H3,(H,19,20);11-13H,1-10H2",CDCSRZWJRXOXLQ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(O)=O.NCCNCCNCCNCCN,-4.9604194489,0.0,1,G1,473.7910000000003,4.005100000000004,143.8997,33.0,6.0,6.0,7.0,26.0,200.0,0.0,0.0,0.0,0.0,125.43,205.15375883836336,0.0,349.5739446703817,1,7742,training
-A-701,(3Z)-hex-3-en-1-yl 2-hydroxybenzoate,"InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+",IEPWIPZLLIOZLU-ONEGZZNKSA-N,CC/C=C/CCOC(=O)c1ccccc1O,-4.6439814041,0.0,1,G1,220.26800000000003,2.9053000000000018,62.43730000000004,16.0,3.0,1.0,3.0,5.0,86.0,1.0,0.0,0.0,1.0,46.53,95.36569596983564,2.4144167341440093,369.1953853570544,1,7742,training
-A-706,4-(methoxycarbonyl)-3-nitrobenzoic acid,"InChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h2-4H,1H3,(H,11,12)",MIIADZYPHVTLPR-UHFFFAOYSA-N,COC(=O)c1ccc(cc1[N+]([O-])=O)C(O)=O,-2.6570018481,0.0,1,G1,225.156,1.0796,51.39520000000001,16.0,5.0,1.0,7.0,3.0,84.0,1.0,0.0,0.0,1.0,106.74,89.41002836697703,3.35771253075613,467.0670566154368,1,7742,training
-A-708,"1,3,5-trimethylbenzene","InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",AUHZEENZYGFFBQ-UHFFFAOYSA-N,Cc1cc(C)cc(C)c1,-3.382657059,0.0070911523000003,2,G3,120.19499999999998,2.611860000000001,40.65300000000001,9.0,0.0,0.0,0.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,56.52622946268679,3.165670309917317,160.80051514850786,1,7742,training
-A-709,2-methyl-6-methylideneoct-7-en-2-yl acetate,"InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3",DCXXKSXLKWAZNO-UHFFFAOYSA-N,CC(=O)OC(C)(C)CCCC(=C)C=C,-3.5974164985000003,0.1876676951999998,2,G3,196.29,3.2406000000000024,59.03300000000004,14.0,2.0,0.0,2.0,6.0,80.0,0.0,0.0,0.0,0.0,26.3,86.6494755513744,3.808919296563424,226.47622838888884,1,7742,training
-A-713,2-chloro-1-methyl-4-nitrobenzene,"InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3",LLYXJBROWQDVMI-UHFFFAOYSA-N,Cc1ccc(cc1Cl)[N+]([O-])=O,-3.5442781768,0.0,1,G1,171.583,2.556620000000001,42.84340000000002,11.0,2.0,0.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,43.14,68.75258718327504,3.1515496683060507,298.492089776386,1,7742,training
-A-714,"N,N,N-trimethyloctadecan-1-aminium chloride","InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1",VBIIFPGSPJYLRR-UHFFFAOYSA-M,[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C,-3.8514567881,0.0,1,G1,348.0590000000001,3.9581000000000017,102.44540000000008,23.0,0.0,0.0,2.0,17.0,142.0,0.0,0.0,0.0,0.0,0.0,154.16099172510988,0.0,210.377334085253,1,7742,training
-A-718,"N,N-dipropylpropan-1-amine","InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3",YFTHZRPMJXBUME-UHFFFAOYSA-N,CCCN(CCC)CCC,-2.4722202552000003,0.0992761758238562,3,G5,143.27399999999997,2.5184000000000006,47.31300000000002,10.0,1.0,0.0,1.0,6.0,62.0,0.0,0.0,0.0,0.0,3.24,65.41862161320577,3.2950821163049606,47.48394345536403,1,7742,training
-A-722,2-oxo-N-{6-[(2-oxoazepane-1-carbonyl)amino]hexyl}azepane-1-carboxamide,"InChI=1S/C20H34N4O4/c25-17-11-5-3-9-15-23(17)19(27)21-13-7-1-2-8-14-22-20(28)24-16-10-4-6-12-18(24)26/h1-16H2,(H,21,27)(H,22,28)",YOVRNJUIHVNXCB-UHFFFAOYSA-N,O=C1CCCCCN1C(=O)NCCCCCCNC(=O)N2CCCCCC2=O,-3.9064006561,0.0,1,G1,394.51600000000025,2.771200000000001,105.62740000000008,28.0,4.0,2.0,8.0,7.0,158.0,0.0,2.0,2.0,2.0,98.82,166.92696900210456,1.498076736516945,504.3237759890967,1,7742,training
-A-724,3-methylbutyl 3-methylbutanoate,"InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3",XINCECQTMHSORG-UHFFFAOYSA-N,CC(C)CCOC(=O)CC(C)C,-3.5540595352999995,0.0,1,G1,172.26799999999997,2.621800000000001,49.86900000000003,12.0,2.0,0.0,2.0,5.0,72.0,0.0,0.0,0.0,0.0,26.3,75.29879738694964,3.319780860655868,127.80026905978023,1,7742,training
-A-725,2-propylheptan-1-ol,"InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3",YLQLIQIAXYRMDL-UHFFFAOYSA-N,CCCCCC(CO)CCC,-3.5181985232,0.1576779810736071,4,G5,158.28499999999997,2.9753000000000016,49.62580000000003,11.0,1.0,1.0,1.0,7.0,68.0,0.0,0.0,0.0,0.0,20.23,70.81796380959503,3.203898482222308,71.27302875388389,1,7742,training
-A-726,4-[2-(4-aminophenyl)ethyl]aniline,"InChI=1S/C14H16N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,1-2,15-16H2",UHNUHZHQLCGZDA-UHFFFAOYSA-N,Nc1ccc(CCc2ccc(N)cc2)cc1,-3.6457005741,0.0,1,G1,212.296,2.6362000000000005,69.11680000000003,16.0,2.0,2.0,2.0,3.0,82.0,2.0,0.0,0.0,2.0,52.04,95.89816294837966,1.9660146345787248,397.6664870484335,1,7742,training
-A-728,methyl nicotinate,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3",YNBADRVTZLEFNH-UHFFFAOYSA-N,COC(=O)c1cccnc1,-0.4595508588,0.0,1,G1,137.138,0.8681999999999999,35.5765,10.0,3.0,0.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,39.19,58.65600265878734,2.8526279288191434,220.3075329961489,1,7742,training
-A-731,"calcium 2,3-dihydroxybutanedioate","InChI=1S/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/t1-,2-;/m1./s1",GUPPESBEIQALOS-ZVGUSBNCSA-N,[Ca++].O[C@H]([C@@H](O)C(O)=O)C(O)=O,-2.6024346943,0.7658434300600208,3,G4,190.164,-2.5034,33.039199999999994,11.0,4.0,4.0,7.0,3.0,58.0,0.0,0.0,0.0,0.0,115.06,91.44982457511516,0.0,138.66127285260657,1,7742,training
-A-738,4-tert-butylbenzoic acid,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",KDVYCTOWXSLNNI-UHFFFAOYSA-N,CC(C)(C)c1ccc(cc1)C(O)=O,-3.5779623367,1.2010447742208212,3,G4,178.23099999999997,2.682300000000001,52.10130000000003,13.0,1.0,1.0,2.0,1.0,70.0,1.0,0.0,0.0,1.0,37.3,78.21186954371979,3.0087408289185604,303.8573181770073,1,7742,training
-A-742,8-aminonaphthalene-2-sulfonic acid,"InChI=1S/C10H9NO3S/c11-10-3-1-2-7-4-5-8(6-9(7)10)15(12,13)14/h1-6H,11H2,(H,12,13,14)",QEZZCWMQXHXAFG-UHFFFAOYSA-N,Nc1cccc2ccc(cc12)[S](O)(=O)=O,-1.6822793230000002,0.0,1,G1,223.253,1.6687000000000003,58.17500000000002,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.8146550093014846,619.6001475530923,1,7742,training
-A-743,"1,1,1,2,2-pentafluoroethane","InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H",GTLACDSXYULKMZ-UHFFFAOYSA-N,FC(F)C(F)(F)F,-1.4164957907,0.0364041152,2,G3,120.02,1.8138,12.059,7.0,0.0,0.0,5.0,0.0,44.0,0.0,0.0,0.0,0.0,0.0,35.93187015685733,3.541196965079901,51.5907190016011,1,7742,training
-A-744,"2,3-dimethylphenol","InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",QWBBPBRQALCEIZ-UHFFFAOYSA-N,Cc1cccc(O)c1C,-1.4241960776,0.0341826406499998,2,G3,122.167,2.00904,37.5808,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,54.9555211004862,3.2478347337367026,195.55766205433733,1,7742,training
-A-746,5-chloro-7-iodoquinolin-8-ol,"InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",QCDFBFJGMNKBDO-UHFFFAOYSA-N,Oc1c(I)cc(Cl)c2cccnc12,-1.8222562261,0.0,1,G1,305.502,3.1984000000000004,61.134800000000006,13.0,2.0,1.0,4.0,0.0,66.0,2.0,0.0,0.0,2.0,33.120000000000005,93.6920537323,2.9668729339241464,472.3665095200525,1,7742,training
-A-749,tert-butyl 2-ethylhexaneperoxoate,"InChI=1S/C12H24O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10H,6-9H2,1-5H3",WYKYCHHWIJXDAO-UHFFFAOYSA-N,CCCCC(CC)C(=O)OOC(C)(C)C,-3.6695176909,0.0,1,G1,216.321,3.4761000000000024,60.23600000000005,15.0,3.0,0.0,3.0,6.0,90.0,0.0,0.0,0.0,0.0,35.53,93.07152216098804,3.935059941711701,181.79647817569145,1,7742,training
-A-752,2-methyl-4-phenylbutan-2-ol,"InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3",YXVSKJDFNJFXAJ-UHFFFAOYSA-N,CC(C)(O)CCc1ccccc1,-1.5556396769999998,0.0,1,G1,164.24800000000002,2.3901000000000003,51.06080000000004,12.0,1.0,1.0,1.0,3.0,66.0,1.0,0.0,0.0,1.0,20.23,74.05034744367602,2.4419972385383093,220.5094703235208,1,7742,training
-A-756,4-nitrophenyl acetate,"InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3",QAUUDNIGJSLPSX-UHFFFAOYSA-N,CC(=O)Oc1ccc(cc1)[N+]([O-])=O,-2.5992568252,0.0296284125999999,2,G3,181.147,1.5200999999999998,44.405400000000014,13.0,4.0,0.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,69.44,74.08933040034063,2.809454194164694,330.5021927396972,1,7742,training
-A-758,1-(1-benzofuran-2-yl)ethan-1-one,"InChI=1S/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3",YUTFQTAITWWGFH-UHFFFAOYSA-N,CC(=O)c1oc2ccccc2c1,-2.5484883965000003,0.0,1,G1,160.17199999999997,2.6354000000000006,46.21850000000003,12.0,2.0,0.0,2.0,1.0,60.0,2.0,0.0,0.0,2.0,30.21,69.79880324414599,2.697254060979738,393.0861294011406,1,7742,training
-A-760,2-amino-6-chloro-4-nitrophenol,"InChI=1S/C6H5ClN2O3.ClH/c7-4-1-3(9(11)12)2-5(8)6(4)10;/h1-2,10H,8H2;1H",HXKQPFKBBNRPEK-UHFFFAOYSA-N,[Cl-].[NH3+]c1cc(cc(Cl)c1O)[N+]([O-])=O,-2.6990298363,0.0,1,G1,225.031,-2.1688,42.3193,13.0,3.0,2.0,7.0,1.0,72.0,1.0,0.0,0.0,1.0,91.01,84.67486277063658,1.4399996774000746e-06,319.6464034755272,1,7742,training
-A-761,1-[(2-tert-butylcyclohexyl)oxy]butan-2-ol,"InChI=1S/C14H28O2/c1-5-11(15)10-16-13-9-7-6-8-12(13)14(2,3)4/h11-13,15H,5-10H2,1-4H3",GQBVHGLNSHPKPG-UHFFFAOYSA-N,CCC(O)COC1CCCCC1C(C)(C)C,-3.698734262,0.0,1,G1,228.37599999999995,3.378800000000002,67.45080000000006,16.0,2.0,1.0,2.0,4.0,96.0,0.0,1.0,1.0,1.0,29.46,100.38544634315912,2.474073272843526,195.40224730690767,1,7742,training
-A-770,"menthane, monohydroperoxy derivative","InChI=1S/C10H20O2/c1-7(2)9-5-4-8(3)6-10(9)12-11/h7-11H,4-6H2,1-3H3",OZTWDFWAMMUDHQ-UHFFFAOYSA-N,CC(C)C1CCC(C)CC1OO,-2.5888216416,0.0,1,G1,172.268,2.9368000000000007,48.84480000000003,12.0,2.0,1.0,2.0,2.0,72.0,0.0,1.0,1.0,1.0,29.46,74.85497320131098,2.501180984372024,133.80026905978025,1,7742,training
-A-772,"2-methylpropyl 3,5-diamino-4-chlorobenzoate","InChI=1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3",KHUIRIRTZCOEMK-UHFFFAOYSA-N,CC(C)COC(=O)c1cc(N)c(Cl)c(N)c1,-2.738284824,0.0053690993999999,2,G3,242.706,2.3172,65.39730000000002,16.0,4.0,2.0,5.0,3.0,88.0,1.0,0.0,0.0,1.0,78.34,99.51422864193772,2.843280331678351,381.96619044899546,1,7742,training
-A-773,1-benzoylcyclohexan-1-ol,"InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2",QNODIIQQMGDSEF-UHFFFAOYSA-N,OC1(CCCCC1)C(=O)c2ccccc2,-2.6647801935,0.0,1,G1,204.26900000000003,2.5645000000000007,58.80730000000004,15.0,2.0,1.0,2.0,2.0,80.0,1.0,1.0,1.0,2.0,37.3,89.9359226189838,2.197389223945927,336.81340252969113,1,7742,training
-A-775,benzylhydrazine dihydrochloride,"InChI=1S/C7H10N2.2ClH/c8-9-6-7-4-2-1-3-5-7;;/h1-5,9H,6,8H2;2*1H",MSJHOJKVMMEMNX-UHFFFAOYSA-N,[H+].[H+].[Cl-].[Cl-].NNCc1ccccc1,-1.6467890106,0.0,1,G1,195.09300000000005,-5.117099999999997,39.69310000000002,11.0,2.0,2.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,38.05,81.9320173788392,-1.0124999593593769e-07,175.40332763407105,1,7742,training
-A-779,"2,4,6-trichloro-1,3,5-triazine",InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1,MGNCLNQXLYJVJD-UHFFFAOYSA-N,Clc1nc(Cl)nc(Cl)n1,-2.6223388564,0.05726798815,2,G3,184.413,1.8318000000000003,34.857,9.0,3.0,0.0,6.0,0.0,48.0,1.0,0.0,0.0,1.0,38.67,66.00014574298152,3.165670309917317,175.06517765499825,1,7742,training
-A-780,2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenol,"InChI=1S/C22H30O4/c1-21(2,3)17-11-13(25-7)9-15(19(17)23)16-10-14(26-8)12-18(20(16)24)22(4,5)6/h9-12,23-24H,1-8H3",CBYWHFTZNVZQHV-UHFFFAOYSA-N,COc1cc(c(O)c(c1)C(C)(C)C)c2cc(OC)cc(c2O)C(C)(C)C,-6.7763112575,0.0,1,G1,358.4780000000001,5.377000000000006,105.71160000000006,26.0,4.0,2.0,4.0,3.0,142.0,2.0,0.0,0.0,2.0,58.92,155.95347643293283,2.877180826125157,738.8577898520662,1,7742,training
-A-784,N-methyl-N-phenylformamide,"InChI=1S/C8H9NO/c1-9(7-10)8-5-3-2-4-6-8/h2-7H,1H3",JIKUXBYRTXDNIY-UHFFFAOYSA-N,CN(C=O)c1ccccc1,-1.4947809467,0.0,1,G1,135.16599999999997,1.2792,40.90900000000003,10.0,1.0,0.0,2.0,2.0,52.0,1.0,0.0,0.0,1.0,20.31,60.082643118537305,2.842015015980889,207.75739299455705,1,7742,training
-A-787,"4-aminobenzene-1,3-disulfonic acid","InChI=1S/C6H7NO6S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)",IMUUNYPYNWXUBO-UHFFFAOYSA-N,Nc1ccc(cc1[S](O)(=O)=O)[S](O)(=O)=O,-1.7700930025,0.0,1,G1,253.257,-0.2377999999999998,50.4836,15.0,5.0,3.0,9.0,2.0,84.0,1.0,0.0,0.0,1.0,134.76,86.02856583659091,3.573656095350445,588.0481762992183,1,7742,training
-A-789,2-isopropyl-5-methylcyclohexanol,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1",NOOLISFMXDJSKH-UTLUCORTSA-N,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O,-2.5604043774000003,0.0,1,G1,156.269,2.439500000000001,47.34980000000002,11.0,1.0,1.0,1.0,1.0,66.0,0.0,1.0,1.0,1.0,20.23,69.8121326560658,2.437159260034696,120.0411847243922,1,7742,training
-A-790,4-methoxy-3-nitrobenzoic acid,"InChI=1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)",ANXBDAFDZSXOPQ-UHFFFAOYSA-N,COc1ccc(cc1[N+]([O-])=O)C(O)=O,-2.6613195143,0.0,1,G1,197.146,1.3016,46.60770000000001,14.0,4.0,1.0,6.0,3.0,74.0,1.0,0.0,0.0,1.0,89.66999999999999,78.88356415253665,3.274414445393388,387.3180706008288,1,7742,training
-A-792,2-phenylethyl pivalate,"InChI=1S/C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3",DPVYDTACPLLHCF-UHFFFAOYSA-N,CC(C)(C)C(=O)OCCc1ccccc1,-3.6752800895,0.0,1,G1,206.285,2.8184000000000013,60.560000000000045,15.0,2.0,0.0,2.0,3.0,82.0,1.0,0.0,0.0,1.0,26.3,91.26106524982389,2.3167486080633783,309.0578797466404,1,7742,training
-A-793,1-cyclohexylethyl acetate,"InChI=1S/C10H18O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3",JAVZALBKNIHSLL-UHFFFAOYSA-N,CC(OC(C)=O)C1CCCCC1,-3.5976237668,0.0,1,G1,170.25199999999992,2.518300000000001,47.803000000000026,12.0,2.0,0.0,2.0,2.0,70.0,0.0,1.0,1.0,1.0,26.3,74.29296623342044,2.288661508909127,147.9175691117035,1,7742,training
-A-797,bromo(ethyl)triphenylphosphorane,"InChI=1S/C20H20P.BrH/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h3-17H,2H2,1H3;1H/q+1;/p-1",JHYNXXDQQHTCHJ-UHFFFAOYSA-M,[Br-].CC[P+](c1ccccc1)(c2ccccc2)c3ccccc3,-0.9372185286,0.0,1,G1,371.2580000000001,1.0044000000000004,95.68900000000004,22.0,0.0,0.0,2.0,4.0,112.0,3.0,0.0,0.0,3.0,0.0,143.87275833323486,1.7633322772506531e-06,584.0085832964396,1,7742,training
-A-800,"benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate hydrate","InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)",VWTINHYPRWEBQY-UHFFFAOYSA-N,CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2.[O-]C(=O)c3ccccc3,-1.020958606,0.0121305765499999,2,G3,446.5910000000001,4.348840000000004,131.6736,33.0,3.0,1.0,5.0,8.0,174.0,3.0,0.0,0.0,3.0,69.22999999999999,196.83778912181052,3.5731477943970845e-07,1009.2728455685752,1,7742,training
-A-803,hexan-1-ol,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",ZSIAUFGUXNUGDI-UHFFFAOYSA-N,CCCCCCO,-1.382910122,0.2752101014089659,4,G5,102.177,1.559,31.22779999999998,7.0,1.0,1.0,1.0,4.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,2.447472887876344,23.36099039894992,1,7742,training
-A-808,5-methyl-2-(propan-2-yl)cyclohexan-1-ol,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1",NOOLISFMXDJSKH-KXUCPTDWSA-N,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,-2.5706235426,0.0451175868182429,7,G5,156.269,2.439500000000001,47.34980000000002,11.0,1.0,1.0,1.0,1.0,66.0,0.0,1.0,1.0,1.0,20.23,69.8121326560658,2.437159260034696,120.0411847243922,1,7742,training
-A-811,"(2E,6E)-3,7-dimethylnona-2,6-dienenitrile","InChI=1S/C11H17N/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8H,4-5,7H2,1-3H3/b10-6+,11-8+",DHJVLXVXNFUSMU-NSJFVGFPSA-N,CC/C(C)=C/CC/C(C)=C/C#N,-3.5896411422,0.0,1,G1,163.26399999999998,3.592780000000002,52.65200000000004,12.0,1.0,0.0,1.0,4.0,66.0,0.0,0.0,0.0,0.0,23.79,75.40204578889583,3.716287221385498,215.6488366880529,1,7742,training
-A-812,5-hexyl-5-methyldihydrofuran-2(3H)-one,"InChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3",ALWUKGXLBSQSMA-UHFFFAOYSA-N,CCCCCCC1(C)CCC(=O)O1,-2.6432618239,0.0,1,G1,184.279,3.052500000000002,52.490000000000045,13.0,2.0,0.0,2.0,5.0,76.0,0.0,1.0,1.0,1.0,26.3,80.65790834781706,2.160330979024147,176.9290923263184,1,7742,training
-A-813,2-methoxy-2-methylpropane,"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",BZLVMXJERCGZMT-UHFFFAOYSA-N,COC(C)(C)C,-0.3235268543,0.0888685389773562,3,G5,88.14999999999999,1.4313,26.761999999999983,6.0,1.0,0.0,1.0,0.0,38.0,0.0,0.0,0.0,0.0,9.23,39.31256471492286,3.168489872670569,33.69332843436965,1,7742,training
-A-816,sodium 2-amino-5-nitrobenzenesulfonate,"InChI=1S/C6H6N2O5S.Na/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;/h1-3H,7H2,(H,11,12,13);/q;+1/p-1",VTMRGLXTSDVXAE-UHFFFAOYSA-M,[Na+].Nc1ccc(cc1[S]([O-])(=O)=O)[N+]([O-])=O,-1.7677385178999998,0.0,1,G1,240.17199999999997,-2.9148999999999985,45.472,15.0,6.0,1.0,9.0,2.0,76.0,1.0,0.0,0.0,1.0,126.36,107.46630517176204,1.9599994255335077e-06,486.29566300576977,1,7742,training
-A-818,Patchoulialcohol,"InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15?/m0/s1",GGHMUJBZYLPWFD-DUNKBJDJSA-N,C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3,-3.7259038203,0.0,1,G1,222.372,3.6098000000000026,66.06680000000006,16.0,1.0,1.0,1.0,0.0,92.0,0.0,4.0,4.0,4.0,20.23,99.62518092099036,2.1292894147623307,321.3966410658722,1,7742,training
-A-824,dibenzylamine,"InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2",BWLUMTFWVZZZND-UHFFFAOYSA-N,C(NCc1ccccc1)c2ccccc2,-2.6876302374,0.0,1,G1,197.281,2.9764000000000017,63.42770000000004,15.0,1.0,1.0,1.0,4.0,76.0,2.0,0.0,0.0,2.0,12.03,90.76824373796228,1.8095807579695853,341.0981589624613,1,7742,training
-A-825,"5-methyl-1H-1,2,3-benzotriazole","InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",CMGDVUCDZOBDNL-UHFFFAOYSA-N,Cc1cccc2n[nH]nc12,-1.5169635388,0.0,1,G1,133.15400000000002,1.26632,38.6257,10.0,2.0,1.0,3.0,0.0,50.0,2.0,0.0,0.0,2.0,41.57,58.06337328534556,2.950090305322589,350.378705924098,1,7742,training
-A-826,3-amino-2-hydroxy-5-nitrobenzene-1-sulfonic acid,"InChI=1S/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)",DQIVFTJHYKDOMZ-UHFFFAOYSA-N,Nc1cc(cc(c1O)[S](O)(=O)=O)[N+]([O-])=O,-1.7662055678,0.0,1,G1,234.189,0.1292999999999999,48.9882,15.0,6.0,3.0,9.0,2.0,82.0,1.0,0.0,0.0,1.0,143.76000000000002,83.8471393012461,3.5947539886334807,522.6688113613134,1,7742,training
-A-827,"tetrasodium 5-{[(2E)-6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfonatophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-[(E)-2-(4-{[(2E)-6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfonatophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate","InChI=1S/C40H44N12O16S4.4Na/c53-19-15-51(16-20-54)39-47-35(41-27-5-9-29(10-6-27)69(57,58)59)45-37(49-39)43-31-13-3-25(23-33(31)71(63,64)65)1-2-26-4-14-32(34(24-26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-7-11-30(12-8-28)70(60,61)62;;;;/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4/b2-1+;;;;",UGOUPNUFULXHAK-MBCFVHIPSA-J,[Na+].[Na+].[Na+].[Na+].OCCN(CCO)c1nc(Nc2ccc(cc2)[S]([O-])(=O)=O)nc(Nc3ccc(\C=C\c4ccc(Nc5nc(Nc6ccc(cc6)[S]([O-])(=O)=O)nc(n5)N(CCO)CCO)c(c4)[S]([O-])(=O)=O)cc3[S]([O-])(=O)=O)n1,-0.4642868095,0.1054266826499999,2,G3,1165.0559999999998,-11.58420000000004,252.1027999999997,76.0,28.0,8.0,36.0,24.0,384.0,6.0,0.0,0.0,6.0,441.66,524.058773761911,4.940825005477092e-06,3181.666312394562,1,7742,training
-A-830,"1,2-dimethyl benzene-1,2-dicarboxylate","InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3",NIQCNGHVCWTJSM-UHFFFAOYSA-N,COC(=O)c1ccccc1C(=O)OC,-1.6861579246,0.1321251289156513,3,G5,194.18599999999995,1.2597999999999998,49.12100000000002,14.0,4.0,0.0,4.0,2.0,74.0,1.0,0.0,0.0,1.0,52.60000000000001,81.44130623618467,3.153839931025287,321.8945603891669,1,7742,training
-A-831,"4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride","InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1",ZXJXZNDDNMQXFV-UHFFFAOYSA-M,[Cl-].CN(C)c1ccc(cc1)[C+](c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,-2.0085884627,0.0,1,G1,407.98900000000015,1.9077900000000008,122.85600000000008,29.0,3.0,0.0,4.0,6.0,152.0,3.0,0.0,0.0,3.0,9.72,181.53278059556084,2.9999965560041325e-06,760.4230567914224,1,7742,training
-A-832,6-heptyloxan-2-one,"InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3",GHBSPIPJMLAMEP-UHFFFAOYSA-N,CCCCCC1CCCC(=O)O1,-1.6290322311,0.0,1,G1,170.25199999999998,2.6624000000000008,47.87300000000003,12.0,2.0,0.0,2.0,4.0,70.0,0.0,1.0,1.0,1.0,26.3,74.29296623342044,2.097727745725677,142.77400566229178,1,7742,training
-A-833,"ethyl 4,4,4-trifluoro-3-oxobutanoate","InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3",OCJKUQIPRNZDTK-UHFFFAOYSA-N,CCOC(=O)CC(=O)C(F)(F)F,-1.6630244633000002,0.1505122316500001,2,G3,184.113,1.0710000000000002,32.31199999999999,12.0,3.0,0.0,6.0,3.0,70.0,0.0,0.0,0.0,0.0,43.370000000000005,66.4971572381857,3.93718701617912,184.967556752381,1,7742,training
-A-834,"oxydiethane-2,1-diyl dinitrate",InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2,LYAGTVMJGHTIDH-UHFFFAOYSA-N,[O-][N+](=O)OCCOCCO[N+]([O-])=O,-1.6904508209,0.0088670774720894,3,G5,196.115,-0.5804,36.71180000000001,13.0,7.0,0.0,9.0,8.0,76.0,0.0,0.0,0.0,0.0,113.97000000000004,72.38874150349555,2.9961049979124525,153.87547739228722,1,7742,training
-A-842,pentyl pentanoate,"InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3",FGPPDYNPZTUNIU-UHFFFAOYSA-N,CCCCCOC(=O)CCCC,-3.6244813037,0.0,1,G1,172.26799999999994,2.910000000000001,50.00900000000004,12.0,2.0,0.0,2.0,7.0,72.0,0.0,0.0,0.0,0.0,26.3,75.29879738694966,3.0837207939517115,110.40620687739316,1,7742,training
-A-844,nickel(2+) ion oxalate,"InChI=1S/C2H2O4.Ni/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2",DOLZKNFSRCEOFV-UHFFFAOYSA-L,[Ni++].[O-]C(=O)C([O-])=O,-3.556228502,0.2986984753000001,2,G3,146.71099999999998,-3.5163,10.014,7.0,4.0,0.0,5.0,0.0,42.0,0.0,0.0,0.0,0.0,80.25999999999999,49.06245746641779,0.0,75.69058447171099,1,7742,training
-A-848,(3Z)-hex-3-en-1-yl benzoate,"InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-",BCOXBEHFBZOJJZ-ARJAWSKDSA-N,CC\C=C/CCOC(=O)c1ccccc1,-3.7048974167,0.0,1,G1,204.26900000000003,3.1997000000000018,60.77250000000004,15.0,2.0,0.0,2.0,5.0,80.0,1.0,0.0,0.0,1.0,26.3,90.57146221763963,2.2820220355887875,314.5676547509674,1,7742,training
-A-851,"1,4-dimethyl 2-aminobenzene-1,4-dicarboxylate","InChI=1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3",DSSKDXUDARIMTR-UHFFFAOYSA-N,COC(=O)c1ccc(c(N)c1)C(=O)OC,-3.7185037648,0.0,1,G1,209.201,0.8420000000000001,53.533400000000015,15.0,5.0,1.0,5.0,2.0,80.0,1.0,0.0,0.0,1.0,78.62,86.7811969331974,3.0826276535835366,400.4089037414233,1,7742,training
-A-853,8-ethylundecan-1-amine,"InChI=1S/C13H29N/c1-3-10-13(4-2)11-8-6-5-7-9-12-14/h13H,3-12,14H2,1-2H3",KFBNTNYCQVDLBK-UHFFFAOYSA-N,CCCC(CC)CCCCCCCN,-3.6976259568,0.0,1,G1,199.38199999999995,4.112000000000003,65.44540000000006,14.0,1.0,1.0,1.0,10.0,86.0,0.0,0.0,0.0,0.0,26.02,90.4584470976016,3.1539823050073923,101.40868524464068,1,7742,training
-A-855,dodecanedioic acid,"InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)",TVIDDXQYHWJXFK-UHFFFAOYSA-N,OC(=O)CCCCCCCCCCC(O)=O,-3.7602414897,0.6332481273860251,5,G4,230.30399999999997,3.0566000000000013,61.44160000000005,16.0,2.0,2.0,4.0,11.0,94.0,0.0,0.0,0.0,0.0,74.6,96.66512599067184,2.9847083013580864,179.19544121138722,1,7742,training
-A-862,dodecanoic acid,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",POULHZVOKOAJMA-UHFFFAOYSA-N,CCCCCCCCCCCC(O)=O,-4.6195835711,0.5292917855499997,2,G2,200.322,3.991900000000002,59.47980000000005,14.0,1.0,1.0,2.0,10.0,84.0,0.0,0.0,0.0,0.0,37.3,87.70937013843205,2.884064614706359,132.28341890015258,1,7742,training
-A-865,2-ethylhexyl 2-sulfanylacetate,"InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3",OWHSTLLOZWTNTQ-UHFFFAOYSA-N,CCCCC(CC)COC(=O)CS,-4.635481621399999,0.0,1,G1,204.335,2.675800000000001,58.118000000000045,13.0,3.0,1.0,3.0,7.0,78.0,0.0,0.0,0.0,0.0,26.3,86.45386405035137,3.522832498633061,136.88643538696058,1,7742,training
-A-867,"(1,1-dimethylpropyl)benzene","InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3",QHTJSSMHBLGUHV-UHFFFAOYSA-N,CCC(C)(C)c1ccccc1,-4.5007459195,0.17547295975,2,G3,148.24899999999997,3.374200000000002,49.75900000000004,11.0,0.0,0.0,0.0,2.0,60.0,1.0,0.0,0.0,1.0,0.0,69.25611369148,2.9284445313943723,208.7397365016785,1,7742,training
-A-874,methyl decanoate,"InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3",YRHYCMZPEVDGFQ-UHFFFAOYSA-N,CCCCCCCCCC(=O)OC,-4.6267485225,0.197001436013458,3,G5,186.295,3.3001000000000023,54.62600000000005,13.0,2.0,0.0,2.0,8.0,78.0,0.0,0.0,0.0,0.0,26.3,81.66373950134629,2.951096443012517,121.2586863990795,1,7742,training
-A-875,dipraseodymium(3+) ion tricarbonate,"InChI=1S/3CH2O3.2Pr/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6",XIRHLBQGEYXJKG-UHFFFAOYSA-H,[Pr+3].[Pr+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O,-5.0220270242,0.2576798609500002,2,G3,461.84000000000026,-7.341000000000001,16.188,14.0,9.0,0.0,11.0,0.0,72.0,0.0,0.0,0.0,0.0,189.57,143.6407251631794,-2.699999991e-08,115.6067314326046,1,7742,training
-A-876,"1,1,3,3-tetrabutylurea","InChI=1S/C17H36N2O/c1-5-9-13-18(14-10-6-2)17(20)19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3",SNDGLCYYBKJSOT-UHFFFAOYSA-N,CCCCN(CCCC)C(=O)N(CCCC)CCCC,-4.8205954965,0.0,1,G1,284.48799999999994,4.910800000000005,88.17400000000008,20.0,1.0,0.0,3.0,12.0,120.0,0.0,0.0,0.0,0.0,23.550000000000004,126.2595142986258,4.539321073402677,193.02989363110697,1,7742,training
-A-883,cyclododecyl methyl ether,"InChI=1S/C13H26O/c1-14-13-11-9-7-5-3-2-4-6-8-10-12-13/h13H,2-12H2,1H3",WDSOYUINLRIGNV-UHFFFAOYSA-N,COC1CCCCCCCCCCC1,-4.6835903829,0.0,1,G1,198.34999999999997,4.306100000000004,61.58400000000006,14.0,1.0,0.0,1.0,1.0,84.0,0.0,1.0,1.0,1.0,9.23,89.22627047656653,2.166172108107462,110.40397044122784,1,7742,training
-A-885,"N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide","InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3",AUZONCFQVSMFAP-UHFFFAOYSA-N,CCN(CC)C(=S)SSC(=S)N(CC)CC,-4.8603775493,0.93018877465,2,G2,296.5520000000001,3.621200000000002,86.22000000000004,16.0,4.0,0.0,6.0,4.0,94.0,0.0,0.0,0.0,0.0,6.48,117.90714002929566,4.041784405967148,200.8589190857419,1,7742,training
-A-887,"(4-tert-butyl-2,6-dimethylphenyl)acetonitrile","InChI=1S/C14H19N/c1-10-8-12(14(3,4)5)9-11(2)13(10)6-7-15/h8-9H,6H2,1-5H3",ZUXNULGHCOXCFL-UHFFFAOYSA-N,Cc1cc(cc(C)c1CC#N)C(C)(C)C,-4.7018118295,0.0,1,G1,201.313,3.6670200000000026,63.93300000000004,15.0,1.0,0.0,1.0,1.0,80.0,1.0,0.0,0.0,1.0,23.79,92.74351971613856,3.2692304702845068,379.3224814317526,1,7742,training
-A-888,"3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane","InChI=1S/C53H58O6P2/c1-49(2,39-21-13-9-14-22-39)43-29-31-47(45(33-43)51(5,6)41-25-17-11-18-26-41)58-60-54-35-53(36-55-60)37-56-61(57-38-53)59-48-32-30-44(50(3,4)40-23-15-10-16-24-40)34-46(48)52(7,8)42-27-19-12-20-28-42/h9-34H,35-38H2,1-8H3/t53?,60-,61-",WBWXVCMXGYSMQA-DISNZCRASA-N,CC(C)(c1ccccc1)c2ccc(O[P@]3OC[C@]4(CO3)CO[P@](OC4)Oc5ccc(cc5C(C)(C)c6ccccc6)C(C)(C)c7ccccc7)c(c2)C(C)(C)c8ccccc8,-7.2319734263,0.0,1,G1,852.989,13.981799999999971,248.50099999999912,61.0,6.0,0.0,8.0,12.0,316.0,6.0,2.0,2.0,8.0,55.38000000000001,365.109891475052,0.9708241460082828,2210.512973389878,1,7742,training
-A-889,Naphthalimide,"InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)",XJHABGPPCLHLLV-UHFFFAOYSA-N,O=C1NC(=O)c2cccc3cccc1c23,-4.6928315029,0.0,1,G1,197.193,1.7234,55.74470000000002,15.0,2.0,1.0,3.0,0.0,72.0,2.0,0.0,1.0,3.0,46.17,85.71002711019172,2.5596903090526832,552.8436506031799,1,7742,training
-A-890,dibutylstannanone,"InChI=1S/2C4H9.O.Sn/c2*1-3-4-2;;/h2*1,3-4H2,2H3;;",JGFBRKRYDCGYKD-UHFFFAOYSA-N,CCCC[Sn](=O)CCCC,-4.7940381830000005,0.0977599054499998,2,G3,248.94199999999995,3.0086000000000013,45.87050000000002,10.0,1.0,0.0,2.0,6.0,60.0,0.0,0.0,0.0,0.0,17.07,71.3240335475123,3.0863484262353005,81.25838096618139,1,7742,training
-A-891,dibutyltin bis(2-ethylhexanoate),"InChI=1S/2C8H16O2.2C4H9.Sn/c2*1-3-5-6-7(4-2)8(9)10;2*1-3-4-2;/h2*7H,3-6H2,1-2H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2",GPDWNEFHGANACG-UHFFFAOYSA-L,CCCC[Sn++]CCCC.CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O,-5.1134043257,1.2720340221500002,2,G2,519.3550000000005,5.032800000000004,121.81000000000012,29.0,4.0,0.0,5.0,16.0,172.0,0.0,0.0,0.0,0.0,80.25999999999999,191.4010957449647,-3.503157850291247e-07,315.7723607190498,1,7742,training
-A-895,methyl 4-methylbenzoate,"InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3",QSSJZLPUHJDYKF-UHFFFAOYSA-N,COC(=O)c1ccc(C)cc1,-2.5767203524,0.0224333104315939,3,G5,150.177,1.78162,42.51850000000002,11.0,2.0,0.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,26.3,65.80129679223742,2.8953480359887567,248.77017257091032,1,7742,training
-A-898,"benzene-1,2-diamine","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",GEYOCULIXLDCMW-UHFFFAOYSA-N,Nc1ccccc1N,-0.4396098786999999,0.0516332853200585,3,G5,108.144,0.851,35.2668,8.0,2.0,2.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,52.04,48.11118451352239,3.134861511345448,162.63833891467198,1,7742,training
-A-901,"1,2-benzisothiazol-3(2H)-one 1,1-dioxide","InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",CVHZOJJKTDOEJC-UHFFFAOYSA-N,O=C1N[S](=O)(=O)c2ccccc12,-1.6718324141,0.0595413714354937,6,G5,183.188,0.1186999999999999,41.094000000000015,12.0,3.0,1.0,5.0,0.0,62.0,1.0,0.0,1.0,2.0,63.24,69.26267425643123,2.828397697128564,449.4742221869951,1,7742,training
-A-904,sodium 4-amino-3-methylbenzene-1-sulfonate,"InChI=1S/C7H9NO3S.Na/c1-5-4-6(12(9,10)11)2-3-7(5)8;/h2-4H,8H2,1H3,(H,9,10,11);/q;+1/p-1",RVSNUNNCRYLEEM-UHFFFAOYSA-M,[Na+].Cc1cc(ccc1N)[S]([O-])(=O)=O,-1.7295012251,0.0,1,G1,209.202,-2.5146799999999985,43.554600000000015,13.0,4.0,1.0,6.0,1.0,66.0,1.0,0.0,0.0,1.0,83.22,99.17827156365884,1.4399996808000729e-06,402.1987236717896,1,7742,training
-A-906,"3,7-dimethyloctanenitrile","InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-7H2,1-3H3",SAPMLSXAXRULJB-UHFFFAOYSA-N,CC(C)CCCC(C)CC#N,-3.5877591379,0.0,1,G1,153.269,3.3624800000000024,48.08300000000003,11.0,1.0,0.0,1.0,5.0,64.0,0.0,0.0,0.0,0.0,23.79,70.41630973886774,3.183499102135699,121.3246918518097,1,7742,training
-A-907,calcium molybdate,InChI=1S/Ca.Mo.4O/q+2;;;;2*-1,BIOOACNPATUQFW-UHFFFAOYSA-N,[Ca++].[O-][Mo]([O-])(=O)=O,-3.7036943449,0.1659203575499999,2,G3,200.014,-2.9989,7.126999999999999,6.0,4.0,0.0,6.0,0.0,32.0,0.0,0.0,0.0,0.0,80.25999999999999,67.88673505608293,0.0,90.7164928725825,1,7742,training
-A-908,1-[3-(2-oxoazepane-1-carbonyl)benzoyl]azepan-2-one,"InChI=1S/C20H24N2O4/c23-17-10-3-1-5-12-21(17)19(25)15-8-7-9-16(14-15)20(26)22-13-6-2-4-11-18(22)24/h7-9,14H,1-6,10-13H2",HXZRLUTUNSQNCG-UHFFFAOYSA-N,O=C1CCCCCN1C(=O)c2cccc(c2)C(=O)N3CCCCCC3=O,-3.9583461947,0.0,1,G1,356.42200000000025,2.7722000000000016,95.46500000000006,26.0,4.0,0.0,6.0,2.0,138.0,1.0,2.0,2.0,3.0,74.76,152.69468615457285,1.8053231337768807,671.026295724208,1,7742,training
-A-909,"6,10-dimethylundeca-5,9-dien-2-one","InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+",HNZUNIKWNYHEJJ-FMIVXFBMSA-N,CC(C)=CCC\C(C)=C\CCC(C)=O,-3.6974484249,0.3216439492499998,2,G3,194.318,4.048300000000003,62.337000000000046,14.0,1.0,0.0,1.0,6.0,80.0,0.0,0.0,0.0,0.0,17.07,87.90087243626411,3.670448527133007,229.62011791630908,1,7742,training
-A-914,prop-2-en-1-yl hexanoate,"InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3",RCSBILYQLVXLJG-UHFFFAOYSA-N,CCCCCC(=O)OCC=C,-2.6105517594,0.1554631397375599,3,G5,156.22499999999997,2.2959000000000005,45.298000000000016,11.0,2.0,0.0,2.0,6.0,64.0,0.0,0.0,0.0,0.0,26.3,68.2442522403688,3.151008352942726,118.731140660285,1,7742,training
-A-916,"sodium 2-amino-4,6-dinitrophenolate","InChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;/q;+1/p-1",UENNEPPWFZYINW-UHFFFAOYSA-M,[Na+].Nc1cc(cc(c1[O-])[N+]([O-])=O)[N+]([O-])=O,-1.7648130029,0.0,1,G1,221.104,-2.8371999999999997,43.6092,15.0,6.0,1.0,9.0,2.0,74.0,1.0,0.0,0.0,1.0,135.36,105.28487863641725,1.9599994213335105e-06,421.4735477435591,1,7742,training
-A-917,4-chloro-1-(4-fluorophenyl)butan-1-one,"InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2",HXAOUYGZEOZTJO-UHFFFAOYSA-N,Fc1ccc(cc1)C(=O)CCCCl,-2.7226339225,0.0,1,G1,200.64,3.027400000000002,50.68450000000002,13.0,1.0,0.0,3.0,4.0,70.0,1.0,0.0,0.0,1.0,17.07,81.52149530693507,2.611171250638133,281.48114931490306,1,7742,training
-A-922,tri(propan-2-yl)silyl prop-2-enoate,"InChI=1S/C12H24O2Si/c1-8-12(13)14-15(9(2)3,10(4)5)11(6)7/h8-11H,1H2,2-7H3",PQSIXYSSKXAOFE-UHFFFAOYSA-N,CC(C)[Si](OC(=O)C=C)(C(C)C)C(C)C,-4.9437379631,0.0,1,G1,228.408,3.8911000000000033,67.33700000000005,15.0,2.0,0.0,3.0,5.0,88.0,0.0,0.0,0.0,0.0,26.3,94.84339435784396,5.132522351816899,210.0021809033928,1,7742,training
-A-924,diisopropyl succinate,"InChI=1S/C10H18O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h7-8H,5-6H2,1-4H3",YPLYFEUBZLLLIY-UHFFFAOYSA-N,CC(C)OC(=O)CCC(=O)OC(C)C,-1.7293168462,0.0,1,G1,202.25,1.6698,51.69000000000004,14.0,4.0,0.0,4.0,5.0,82.0,0.0,0.0,0.0,0.0,52.60000000000001,84.57386471650031,3.613952245988637,174.29867917997393,1,7742,training
-A-926,strontium(2+) ion 3-hydroxy-4-[(E)-2-(4-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalene-2-carboxylate,"InChI=1S/C18H14N2O6S.Sr/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,19H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-16-;",XUCZYOLXABAZRV-LRZQPWDCSA-L,[Sr++].Cc1ccc(N\N=C\2C(=O)C(=Cc3ccccc23)C([O-])=O)c(c1)[S]([O-])(=O)=O,-4.1057301532,0.0,1,G1,471.98900000000026,0.0505199999999999,99.48890000000002,28.0,8.0,1.0,10.0,4.0,138.0,2.0,0.0,1.0,3.0,138.79,197.5319462630467,2.8033304522669224e-06,1138.5148745463796,1,7742,training
-A-929,trifluoroacetamide,"InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)",NRKYWOKHZRQRJR-UHFFFAOYSA-N,NC(=O)C(F)(F)F,-1.4850227408,0.0,1,G1,113.038,0.0340000000000001,15.2494,7.0,1.0,1.0,5.0,0.0,42.0,0.0,0.0,0.0,0.0,43.09,37.10221214806134,3.7911184170869663,85.42592196522058,1,7742,training
-A-930,4-(2-methylbutan-2-yl)cyclohexan-1-one,"InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3",DCSKAMGZSIRJAQ-UHFFFAOYSA-N,CCC(C)(C)C1CCC(=O)CC1,-2.6568927779,0.0,1,G1,168.27999999999994,3.181900000000001,51.03700000000004,12.0,1.0,0.0,1.0,2.0,70.0,0.0,1.0,1.0,1.0,17.07,75.54436311831017,2.4883693892245677,159.84292599913812,1,7742,training
-A-932,4-methanesulfonyl-1-methyl-2-nitrobenzene,"InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3",OXBDLEXAVKAJFD-UHFFFAOYSA-N,Cc1ccc(cc1[N+]([O-])=O)[S](C)(=O)=O,-2.7647010816,0.0,1,G1,215.23,1.30672,50.943200000000026,14.0,4.0,0.0,6.0,2.0,76.0,1.0,0.0,0.0,1.0,77.28,81.43966145257656,3.4165333761642867,478.1146884592122,1,7742,training
-A-935,methyl non-2-ynoate,"InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3",NTLJTUMJJWVCTL-UHFFFAOYSA-N,CCCCCCC#CC(=O)OC,-3.6518876662,0.0,1,G1,168.236,2.1332000000000004,48.55100000000003,12.0,2.0,0.0,2.0,4.0,68.0,0.0,0.0,0.0,0.0,26.3,74.29802277880893,3.2689731533358644,174.01293830999776,1,7742,training
-A-936,decan-1-ol,"InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3",MWKFXSUHUHTGQN-UHFFFAOYSA-N,CCCCCCCCCCO,-3.6312380365,0.4066813050584317,4,G5,158.285,3.119400000000002,49.69580000000003,11.0,1.0,1.0,1.0,8.0,68.0,0.0,0.0,0.0,0.0,20.23,70.81796380959506,2.6909155266923976,53.89311688209828,1,7742,training
-A-939,triphenylphosphine oxide,"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",FIQMHBFVRAXMOP-UHFFFAOYSA-N,O=[P](c1ccccc1)(c2ccccc2)c3ccccc3,-2.8774727952,0.0,1,G1,278.291,3.3260000000000014,85.83450000000005,20.0,1.0,0.0,2.0,3.0,98.0,3.0,0.0,0.0,3.0,17.07,118.83519143171844,2.272149038700854,617.7209195571577,1,7742,training
-A-940,"2-chloro-1,4-dimethoxybenzene","InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3",QMXZSRVFIWACJH-UHFFFAOYSA-N,COc1ccc(OC)c(Cl)c1,-2.6724024043,0.0,1,G1,172.611,2.3572,44.55600000000002,11.0,2.0,0.0,3.0,2.0,60.0,1.0,0.0,0.0,1.0,18.46,70.69164403418561,2.992962951841593,247.8474159248874,1,7742,training
-A-944,2-(2-naphthyloxy)ethanol,"InChI=1S/C12H12O2/c13-7-8-14-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2",BQPBZDSDFCDSAO-UHFFFAOYSA-N,OCCOc1ccc2ccccc2c1,-2.7142946902,0.0,1,G1,188.226,2.2109,56.52880000000003,14.0,2.0,1.0,2.0,3.0,72.0,2.0,0.0,0.0,2.0,29.46,82.75073086172829,2.3152099416715277,423.3461725957641,1,7742,training
-A-950,butoxybenzene,"InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3",YFNONBGXNFCTMM-UHFFFAOYSA-N,CCCCOc1ccccc1,-3.6132495633,0.0,1,G1,150.22099999999998,2.8655000000000017,46.845000000000034,11.0,1.0,0.0,1.0,4.0,60.0,1.0,0.0,0.0,1.0,9.23,68.00471680659028,2.2758012873675093,181.32408233692004,1,7742,training
-A-951,2-[2-(benzoyloxy)ethoxy]ethyl benzoate,"InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2",NXQMCAOPTPLPRL-UHFFFAOYSA-N,O=C(OCCOCCOC(=O)c1ccccc1)c2ccccc2,-3.937488879,0.0184446143802379,4,G5,314.33700000000005,2.7170000000000005,84.26800000000004,23.0,5.0,0.0,5.0,8.0,120.0,2.0,0.0,0.0,2.0,61.830000000000005,134.34182990054887,1.529201718235942,554.3237759453147,1,7742,training
-A-953,"(Z)-N-9-octadecenylpropane-1,3-diamine","InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9-",TUFJPPAQOXUHRI-KTKRTIGZSA-N,CCCCCCCC\C=C/CCCCCCCCNCCCN,-3.9550420009,0.0,1,G1,324.59700000000004,5.962300000000004,105.99310000000008,23.0,2.0,2.0,2.0,19.0,138.0,0.0,0.0,0.0,0.0,38.05,146.23824316419825,3.0230693397579023,225.88145914557288,1,7742,training
-A-954,"1,2,4-trichlorobenzene",InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H,PBKONEOXTCPAFI-UHFFFAOYSA-N,Clc1ccc(Cl)c(Cl)c1,-3.7024520783,0.1240415558335194,8,G5,181.449,3.6468000000000007,41.47200000000001,9.0,0.0,0.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,68.34120180014197,3.171678030440916,219.54299954784685,1,7742,training
-A-961,"(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid","InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+",YTFVRYKNXDADBI-SNAWJCMRSA-N,COc1cc(\C=C\C(O)=O)cc(OC)c1OC,-2.830470194,0.0,1,G1,238.23899999999995,1.8102,62.76780000000003,17.0,4.0,1.0,5.0,5.0,92.0,1.0,0.0,0.0,1.0,64.99000000000001,99.22784431445278,3.2179156762590817,411.5172830850008,1,7742,training
-A-967,"1,4-dibromobutane",InChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2,ULTHEAFYOOPTTB-UHFFFAOYSA-N,BrCCCCBr,-2.7902167817000003,0.0,1,G1,215.916,2.556400000000001,36.822,6.0,0.0,0.0,2.0,3.0,38.0,0.0,0.0,0.0,0.0,0.0,55.569172582302095,2.3390923149762908,17.509775004326936,1,7742,training
-A-969,"1,2,3,4-tetrahydronaphthalene","InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",CXWXQJXEFPUFDZ-UHFFFAOYSA-N,C1CCc2ccccc2C1,-3.5673681389,0.3520697642383597,5,G5,132.20599999999996,2.5654000000000003,43.08400000000002,10.0,0.0,0.0,0.0,0.0,52.0,1.0,0.0,1.0,2.0,0.0,61.88534042355416,2.414292094177304,200.23484899951495,1,7742,training
-A-971,"1,6-dibutyl hexanedioate","InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3",XTJFFFGAUHQWII-UHFFFAOYSA-N,CCCCOC(=O)CCCCC(=O)OCCCC,-3.8681538696,0.0,1,G1,258.3579999999999,3.2334000000000023,70.20200000000006,18.0,4.0,0.0,4.0,11.0,106.0,0.0,0.0,0.0,0.0,52.60000000000001,110.03363317408676,3.3233194240262938,201.83388115177075,1,7742,training
-A-972,"ethyl phenyl(2,4,6-trimethylbenzoyl)phosphinate","InChI=1S/C18H21O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h6-12H,5H2,1-4H3",ZMDDERVSCYEKPQ-UHFFFAOYSA-N,CCO[P](=O)(C(=O)c1c(C)cc(C)cc1C)c2ccccc2,-3.9560819473,0.0,1,G1,316.337,4.392160000000003,90.29200000000004,22.0,3.0,0.0,4.0,5.0,116.0,2.0,0.0,0.0,2.0,43.370000000000005,131.32948749971192,2.6010201085760345,712.2475302284902,1,7742,training
-A-973,2-tert-butyl-5-methylphenol,"InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3",XOUQAVYLRNOXDO-UHFFFAOYSA-N,Cc1ccc(c(O)c1)C(C)(C)C,-2.672674663,0.0,1,G1,164.248,2.998120000000001,51.54380000000004,12.0,1.0,1.0,1.0,0.0,66.0,1.0,0.0,0.0,1.0,20.23,74.050347443676,3.189211511901671,281.54585362509573,1,7742,training
-A-974,dimethyl 2-nitroterephthalate,"InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3",PAYWCKGMOYQZAW-UHFFFAOYSA-N,COC(=O)c1ccc(C(=O)OC)c(c1)[N+]([O-])=O,-2.8359048818,0.0,1,G1,239.183,1.168,55.77540000000001,17.0,6.0,0.0,7.0,3.0,90.0,1.0,0.0,0.0,1.0,95.74,96.09428195868448,3.3153231565482364,481.684508760622,1,7742,training
-A-975,Cobaltous acetate,"InChI=1S/2C2H4O2.Co/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",QAHREYKOYSIQPH-UHFFFAOYSA-L,[Co++].CC([O-])=O.CC([O-])=O,0.2936043702,0.0073366703999999,2,G3,177.021,-2.490099999999999,21.36199999999999,9.0,4.0,0.0,5.0,0.0,55.0,0.0,0.0,0.0,0.0,80.25999999999999,63.0714537104907,-7.199999951999999e-08,70.56842503028855,1,7742,training
-A-976,6-(prop-2-enoyloxy)hexyl prop-2-enoate,"InChI=1S/C12H18O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h3-4H,1-2,5-10H2",FIHBHSQYSYVZQE-UHFFFAOYSA-N,C=CC(=O)OCCCCCCOC(=O)C=C,-2.8193366955,0.01050419035,2,G3,226.272,2.0052,60.78000000000004,16.0,4.0,0.0,4.0,9.0,90.0,0.0,0.0,0.0,0.0,52.6,95.92454288092505,3.1530770852631704,219.40331533468293,1,7742,training
-A-978,"N,N-dimethyldecanamide","InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3",HNXNKTMIVROLTK-UHFFFAOYSA-N,CCCCCCCCCC(=O)N(C)C,-2.7681111795,0.0,1,G1,199.338,3.215300000000002,61.30400000000005,14.0,1.0,0.0,2.0,8.0,84.0,0.0,0.0,0.0,0.0,20.31,88.67497005643939,3.0958455805317366,143.25715550266415,1,7742,training
-A-982,4-[(E)-2-phenyldiazen-1-yl]aniline,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2",QPQKUYVSJWQSDY-UHFFFAOYSA-N,Nc1ccc(cc1)N=Nc2ccccc2,-3.7597030757,0.2801667191506911,3,G5,197.24100000000004,3.6842000000000015,61.47240000000003,15.0,3.0,1.0,3.0,2.0,74.0,2.0,0.0,0.0,2.0,50.74,88.2751658670628,2.1529892819390977,446.0532648827137,1,7742,training
-A-988,2-tert-butyl-4-methylphenol,"InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3",IKEHOXWJQXIQAG-UHFFFAOYSA-N,Cc1ccc(O)c(c1)C(C)(C)C,-2.6917536232,0.0,1,G1,164.248,2.998120000000001,51.54380000000004,12.0,1.0,1.0,1.0,0.0,66.0,1.0,0.0,0.0,1.0,20.23,74.050347443676,3.231425013090014,281.54585362509573,1,7742,training
-A-991,"tris(prop-2-en-1-yloxy)-1,3,5-triazine","InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2",BJELTSYBAHKXRW-UHFFFAOYSA-N,C=CCOc1nc(OCC=C)nc(OCC=C)n1,-2.8742257802,0.5267196768159096,5,G4,249.27,1.5659999999999998,66.90300000000002,18.0,6.0,0.0,6.0,9.0,96.0,1.0,0.0,0.0,1.0,66.36,105.64665268387382,2.829276282059777,346.7764449018369,1,7742,training
-A-993,valeric acid,"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",NQPDZGIKBAWPEJ-UHFFFAOYSA-N,CCCCC(O)=O,-0.490652149,0.0883490879798417,5,G5,102.13299999999998,1.2612,27.160799999999988,7.0,1.0,1.0,2.0,3.0,42.0,0.0,0.0,0.0,0.0,37.3,43.15477533765576,2.8219389370591843,59.10049400592805,1,7742,training
-A-994,3-methyl-4-phenylbutan-2-ol,"InChI=1S/C11H16O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3",VSIXJPFQJMODCS-UHFFFAOYSA-N,CC(O)C(C)Cc1ccccc1,-1.6969729899,0.0,1,G1,164.24800000000002,2.2460000000000004,50.99080000000004,12.0,1.0,1.0,1.0,3.0,66.0,1.0,0.0,0.0,1.0,20.23,74.05034744367602,2.52667600839138,215.70553870532208,1,7742,training
-A-995,"1,3-diethyl 2-butylpropanedioate","InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3",RPNFNBGRHCUORR-UHFFFAOYSA-N,CCCCC(C(=O)OCC)C(=O)OCC,-2.8164963969,0.0,1,G1,216.27699999999996,1.919,56.28100000000004,15.0,4.0,0.0,4.0,7.0,88.0,0.0,0.0,0.0,0.0,52.60000000000001,90.93880683089694,4.278065309404908,182.76460234915865,1,7742,training
-A-996,"2-(2-undecyl-4,5-dihydro-1H-imidazol-1-yl)ethanol","InChI=1S/C16H32N2O/c1-2-3-4-5-6-7-8-9-10-11-16-17-12-13-18(16)14-15-19/h19H,2-15H2,1H3",QNDGQRJVVZJMJO-UHFFFAOYSA-N,CCCCCCCCCCCC1=NCCN1CCO,-3.8986556211,0.0,1,G1,268.44499999999994,3.613700000000003,82.80480000000006,19.0,3.0,1.0,3.0,12.0,112.0,0.0,0.0,1.0,1.0,35.83,118.65694149850898,1.9026512205593904,240.9034322441643,1,7742,training
-A-997,1-chloro-4-(trifluoromethyl)benzene,"InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H",QULYNCCPRWKEMF-UHFFFAOYSA-N,FC(F)(F)c1ccc(Cl)cc1,-3.7276952246,0.0,1,G1,180.556,3.3588000000000013,36.454000000000015,11.0,0.0,0.0,4.0,0.0,60.0,1.0,0.0,0.0,1.0,0.0,66.59621766955395,2.993754788259927,236.8577532761268,1,7742,training
-A-998,4-(4-hydroxyphenyl)phenol,"InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H",VCCBEIPGXKNHFW-UHFFFAOYSA-N,Oc1ccc(cc1)c2ccc(O)cc2,-3.7423730992,0.0,1,G1,186.21,2.764800000000001,55.20760000000003,14.0,2.0,2.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,40.46,82.07696482995303,2.396509039726096,371.5796467381504,1,7742,training
-A-999,"1,4-bis[(E)-prop-1-enoxy]cyclohexane 1,4-di(prop-1-enoxy)cyclohexane","InChI=1S/C12H20O2/c1-3-9-13-11-5-7-12(8-6-11)14-10-4-2/h3-4,9-12H,5-8H2,1-2H3/b9-3+,10-4+",TXHDDWGFTSDFEB-LQIBPGRFSA-N,C\C=C\OC1CCC(CC1)O\C=C\C,-3.9037320907,0.0233717017500001,2,G3,196.29,3.3980000000000024,57.84200000000004,14.0,2.0,0.0,2.0,4.0,80.0,0.0,1.0,1.0,1.0,18.46,86.59566752730825,2.17000731921284,166.49841012019368,1,7742,training
-A-1000,"1,7-dioxacycloheptadecan-8-one",InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2,MKEIDVFLAWJKMY-UHFFFAOYSA-N,O=C1CCCCCCCCCOCCCCCO1,-3.8838494997,0.0,1,G1,256.3859999999999,3.850900000000003,72.56500000000005,18.0,3.0,0.0,3.0,0.0,106.0,0.0,1.0,1.0,1.0,35.53,111.2312220349104,2.113694135690367,183.91539480971147,1,7742,training
-A-1002,9-Methylnonadecane,"InChI=1S/C20H42/c1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2/h20H,4-19H2,1-3H3",FFVPRSKCTDQLBP-UHFFFAOYSA-N,CCCCCCCCCCC(C)CCCCCCCC,-6.4511045339,0.0,1,G1,282.556,7.903900000000008,94.38400000000009,20.0,0.0,0.0,0.0,16.0,122.0,0.0,0.0,0.0,0.0,0.0,129.67315120136513,3.1014700581726964,161.42124551085624,1,7742,training
-A-1003,(E)-(carbamoylimino)urea; (Z)-(carbamoylimino)urea,"InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)",XOZUGNYVDXMRKW-UHFFFAOYSA-N,NC(=O)N=NC(N)=O,-3.5462434596,0.0,1,G1,116.08,-0.4039999999999998,24.022800000000007,8.0,2.0,2.0,6.0,0.0,44.0,0.0,0.0,0.0,0.0,110.9,44.5537965808282,3.668626461933803,122.97373660251154,1,7742,training
-A-1004,"2,4-di-tert-butylphenol","InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",ICKWICRCANNIBI-UHFFFAOYSA-N,CC(C)(C)c1ccc(O)c(c1)C(C)(C)C,-3.7960463334,0.0127731666999997,2,G3,206.32899999999995,3.987200000000003,65.50680000000006,15.0,1.0,1.0,1.0,0.0,84.0,1.0,0.0,0.0,1.0,20.23,93.14517378686584,3.2993579461545743,350.581941709556,1,7742,training
-A-1005,3-(4-tert-butylphenyl)-2-methylpropanal,"InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3",SDQFDHOLCGWZPU-UHFFFAOYSA-N,CC(Cc1ccc(cc1)C(C)(C)C)C=O,-3.7917820609,0.0673492869499998,2,G3,204.313,3.361600000000002,64.07400000000004,15.0,1.0,0.0,1.0,3.0,82.0,1.0,0.0,0.0,1.0,17.07,92.5124621347136,2.768132115506002,316.1870914248574,1,7742,training
-A-1006,3-amino-4-methoxy-N-phenylbenzamide,"InChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)",LHMQDVIHBXWNII-UHFFFAOYSA-N,COc1ccc(cc1N)C(=O)Nc2ccccc2,-3.86580004,0.0,1,G1,242.278,2.529700000000001,71.80160000000002,18.0,3.0,2.0,4.0,3.0,92.0,2.0,0.0,0.0,2.0,64.35,105.38320176452562,2.1681398584185176,552.9753791161851,1,7742,training
-A-1009,2-chloro-2-methylbutane,"InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3",CRNIHJHMEQZAAS-UHFFFAOYSA-N,CCC(C)(C)Cl,-2.5105450102,0.5006590209499999,2,G2,106.596,2.4138,30.222999999999985,6.0,0.0,0.0,1.0,1.0,38.0,0.0,0.0,0.0,0.0,0.0,44.50228571229765,3.168489872670569,33.69332843436965,1,7742,training
-A-1013,tert-butyl benzenecarboperoxoate,"InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3",GJBRNHKUVLOCEB-UHFFFAOYSA-N,CC(C)(C)OOC(=O)c1ccccc1,-2.7764329492,0.0,1,G1,194.23,2.573500000000001,52.69550000000004,14.0,3.0,0.0,3.0,2.0,76.0,1.0,0.0,0.0,1.0,35.53,83.57402156627585,2.523434610495391,298.05872454975145,1,7742,training
-A-1014,"1,1-difluoroethane","InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3",NPNPZTNLOVBDOC-UHFFFAOYSA-N,CC(F)F,-1.3147228436,0.0289959735,2,G3,66.05,1.2714,11.678000000000004,4.0,0.0,0.0,2.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,23.435263948078628,2.3237900077244498,8.75488750216347,1,7742,training
-A-1015,"3,7-dimethyloctan-3-ol","InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3",DLHQZZUEERVIGQ-UHFFFAOYSA-N,CCC(C)(O)CCCC(C)C,-2.6942897822000003,0.0511525224500002,2,G3,158.28499999999997,2.973700000000002,49.60380000000003,11.0,1.0,1.0,1.0,5.0,68.0,0.0,0.0,0.0,0.0,20.23,70.81796380959503,3.376278757117517,95.04589952780503,1,7742,training
-A-1016,"5-methoxy-1,3-dihydro-2H-benzimidazole-2-thione","InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)",KOFBRZWVWJCLGM-UHFFFAOYSA-N,COc1ccc2NC(=S)Nc2c1,-2.7506819237,0.0,1,G1,180.232,2.23409,50.03540000000002,12.0,2.0,2.0,4.0,1.0,62.0,2.0,0.0,0.0,2.0,40.81,74.37914364430135,2.742606371299562,457.2709542723538,1,7742,training
-A-1018,bromo(trifluoro)methane,"InChI=1S/CBrF3/c2-1(3,4)5",RJCQBQGAPKAMLL-UHFFFAOYSA-N,FC(F)(F)Br,-2.6677709688,0.0,1,G1,148.909,1.9011,14.982,5.0,0.0,0.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,35.10340484224961,3.0237157840738176,22.36452797660028,1,7742,training
-A-1020,"zinc bis(O,O-diisooctyl) bis(dithiophosphate)","InChI=1S/2C16H35O2PS2.Zn/c2*1-15(2)11-7-5-9-13-17-19(20,21)18-14-10-6-8-12-16(3)4;/h2*15-16H,5-14H2,1-4H3,(H,20,21);/q;;+2/p-2",SXYOAESUCSYJNZ-UHFFFAOYSA-L,[Zn++].CC(C)CCCCCO[P]([S-])(=S)OCCCCCC(C)C.CC(C)CCCCCO[P]([S-])(=S)OCCCCCC(C)C,-4.3707014658,0.0,1,G1,772.498,12.44509999999998,200.3319999999992,43.0,8.0,0.0,11.0,28.0,256.0,0.0,0.0,0.0,0.0,36.92,302.7896149514579,-7.272726872190105e-07,581.7531357226419,1,7742,training
-A-1021,2-({[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy}methyl)oxirane,"InChI=1S/C16H16O4/c1-2-11-6-12(17-7-13-8-18-13)4-5-15(11)16(3-1)20-10-14-9-19-14/h1-6,13-14H,7-10H2",MEVBAGCIOOTPLF-UHFFFAOYSA-N,C1OC1COc2ccc3c(OCC4CO4)cccc3c2,-3.9191737976,0.0,1,G1,272.29999999999995,2.3950000000000005,74.41800000000003,20.0,4.0,0.0,4.0,6.0,104.0,2.0,2.0,2.0,4.0,43.52,116.7452389485809,1.536939108918311,616.9030237837436,1,7742,training
-A-1022,"(2E)-3,7-dimethylocta-2,6-dien-1-yl formate","InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+",FQMZVFJYMPNUCT-YRNVUSSQSA-N,CC(C)=CCC\C(C)=C\COC=O,-3.7461507617,0.0,1,G1,182.263,2.852100000000001,54.43800000000004,13.0,2.0,0.0,2.0,6.0,74.0,0.0,0.0,0.0,0.0,26.3,80.28453343697775,3.601299450598324,198.13581850944647,1,7742,training
-A-1023,pentalead tetraoxide sulphate,"InChI=1S/H2O4S.4H2O.5Pb/c1-5(2,3)4;;;;;;;;;/h(H2,1,2,3,4);4*1H2;;;;;/p-2",BKMAZJUOHZYBFP-UHFFFAOYSA-L,O.O.O.O.[Pb].[Pb].[Pb].[Pb].[Pb].[O-][S]([O-])(=O)=O,-4.5661230993,0.0,1,G1,1204.123,-6.540799999999996,53.699800000000025,14.0,4.0,0.0,14.0,0.0,84.0,0.0,0.0,0.0,0.0,206.26,182.34195413319316,-2.2222222120370372e-09,100.9000463026252,1,7742,training
-A-1025,cyclohexylmethyl-dimethoxysilane,"InChI=1S/C9H20O2Si/c1-10-12(11-2)8-9-6-4-3-5-7-9/h9,12H,3-8H2,1-2H3",XRLIOAUFFCHSIC-UHFFFAOYSA-N,CO[SiH](CC1CCCCC1)OC,-3.0959725365,0.0,1,G1,188.343,2.08,52.54900000000004,12.0,2.0,0.0,3.0,4.0,72.0,0.0,1.0,1.0,1.0,18.46,77.10436617048376,2.179610751888058,109.09616281328596,1,7742,training
-A-1027,5-amino-2-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid,"InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/b2-1+",REJHVSOVQBJEBF-OWOJBTEDSA-N,Nc1ccc(\C=C\c2ccc(N)cc2[S](O)(=O)=O)c(c1)[S](O)(=O)=O,-4.0635303796,0.6345924970286498,3,G4,370.4080000000001,1.5148000000000006,90.26600000000002,24.0,6.0,4.0,10.0,4.0,128.0,2.0,0.0,0.0,2.0,160.78,138.46583193627663,2.586773510100684,943.725349530695,1,7742,training
-A-1028,"zinc 4-methyl-2-thioxo-2,3-dihydrobenzimidazol-1-ide 7-methyl-2-thioxo-2,3-dihydrobenzimidazol-1-ide","InChI=1S/2C8H8N2S.Zn/c2*1-5-3-2-4-6-7(5)10-8(11)9-6;/h2*2-4H,1H3,(H2,9,10,11);/q;;+2/p-2",GHPJYLIEFFVDGR-UHFFFAOYSA-L,[Zn++].Cc1cccc2[N-]C(=S)Nc12.Cc3cccc4NC(=S)[N-]c34,-4.0879587895,0.0,1,G1,391.8400000000001,4.323520000000002,94.3794,23.0,2.0,2.0,7.0,0.0,112.0,4.0,0.0,0.0,4.0,59.78,156.04604711225008,1.5999999783240746e-07,969.0023064453072,1,7742,training
-A-1029,3-[hydroxy(phenyl)phosphoryl]propanoic acid,"InChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13)",MORLYCDUFHDZKO-UHFFFAOYSA-N,OC(=O)CC[P](O)(=O)c1ccccc1,-0.8283051545000001,1.0658967177567118,3,G4,214.15700000000004,1.057,53.021100000000025,14.0,2.0,2.0,5.0,4.0,76.0,1.0,0.0,0.0,1.0,74.6,81.6524892253432,2.759325797670845,360.3345205930412,1,7742,training
-A-1030,(phenylmethanesulfinylmethyl)benzene,"InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2",HTMQZWFSTJVJEQ-UHFFFAOYSA-N,O=[S](Cc1ccccc1)Cc2ccccc2,-2.8588087212,0.0,1,G1,230.332,3.1355000000000013,68.43440000000004,16.0,1.0,0.0,2.0,4.0,82.0,2.0,0.0,0.0,2.0,17.07,98.59263575793015,1.9521941477943936,407.1762620527603,1,7742,training
-A-1032,2-[(E)-2-(1-cyano-1-methylethyl)diazen-1-yl]-2-methylpropanenitrile,"InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3",OZAIFHULBGXAKX-UHFFFAOYSA-N,CC(C)(N=NC(C)(C)C#N)C#N,-2.7132509977,0.0209570757499999,2,G3,164.212,2.04296,44.24000000000002,12.0,4.0,0.0,4.0,2.0,64.0,0.0,0.0,0.0,0.0,72.3,72.52578303603232,4.502454436161649,233.7628977173992,1,7742,training
-A-1033,2-methylbutyl acrylate,"InChI=1S/C8H14O2/c1-4-7(3)6-10-8(9)5-2/h5,7H,2,4,6H2,1,3H3",NCTBYWFEJFTVEL-UHFFFAOYSA-N,CCC(C)COC(=O)C=C,-2.6532064055,0.0,1,G1,142.19799999999998,1.7617,40.611,10.0,2.0,0.0,2.0,4.0,58.0,0.0,0.0,0.0,0.0,26.3,61.87931012597218,3.3441326792281494,118.42599881712916,1,7742,training
-A-1034,"2-chloro-1,3-benzothiazole",InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,BSQLQMLFTHJVKS-UHFFFAOYSA-N,Clc1sc2ccccc2n1,-2.7325883752,0.0,1,G1,169.636,2.949700000000001,44.63000000000001,10.0,2.0,0.0,3.0,0.0,50.0,2.0,0.0,0.0,2.0,12.89,67.27634512947185,2.876510166944625,322.1335934262614,1,7742,training
-A-1041,2-aminobenzenesulfonic acid,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",ZMCHBSMFKQYNKA-UHFFFAOYSA-N,Nc1ccccc1[S](O)(=O)=O,-1.7471686412,0.0,1,G1,173.19299999999998,0.5155000000000001,40.669,11.0,3.0,2.0,5.0,1.0,60.0,1.0,0.0,0.0,1.0,80.39,64.3999298265503,3.3721948109608206,357.845074493572,1,7742,training
-A-1042,bis(propan-2-yloxy)titaniumbis(ylium) bis((2Z)-4-oxopent-2-en-2-olate),"InChI=1S/2C5H7O2.2C3H7O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3H,1-2H3;2*3H,1-2H3;/q4*-1;+4",DOOBMVWXHWRGEB-UHFFFAOYSA-N,[Ti+4].CC(C)[O-].CC(C)[O-].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O,-2.0700509817,0.0,1,G1,364.26100000000014,0.2450799999999999,81.59600000000006,23.0,6.0,0.0,7.0,4.0,132.0,0.0,0.0,0.0,0.0,114.39999999999998,154.47156572345548,-6.394736806944469e-08,263.02237498065745,1,7742,training
-A-1043,4-acetamidobenzene-1-sulfonyl chloride,"InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)",GRDXCFKBQWDAJH-UHFFFAOYSA-N,CC(=O)Nc1ccc(cc1)[S](Cl)(=O)=O,-2.8772524161,0.5442109514,2,G2,233.676,1.5724999999999998,53.78450000000002,14.0,3.0,1.0,6.0,2.0,76.0,1.0,0.0,0.0,1.0,63.24,86.30513949380608,2.951896247179317,438.159125541551,1,7742,training
-A-1051,"1,4-dimethyl benzene-1,4-dicarboxylate","InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3",WOZVHXUHUFLZGK-UHFFFAOYSA-N,COC(=O)c1ccc(cc1)C(=O)OC,-3.796856222,0.1822521048414581,4,G5,194.186,1.2597999999999998,49.12100000000002,14.0,4.0,0.0,4.0,2.0,74.0,1.0,0.0,0.0,1.0,52.60000000000001,81.44130623618467,2.8864821283777804,304.64456038916694,1,7742,training
-A-1052,2-heptylcyclopentan-1-one,"InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3",PJXHBTZLHITWFX-UHFFFAOYSA-N,CCCCCCCC1CCCC1=O,-3.7694416506,0.0,1,G1,182.307,3.716100000000002,55.724000000000046,13.0,1.0,0.0,1.0,6.0,76.0,0.0,1.0,1.0,1.0,17.07,81.9093052327068,1.9577733884568045,151.2034663791036,1,7742,training
-A-1053,benzyl 2-phenylacetate,"InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2",MIYFJEKZLFWKLZ-UHFFFAOYSA-N,O=C(Cc1ccccc1)OCc2ccccc2,-3.863274879700001,0.0,1,G1,226.275,2.972500000000001,66.38400000000004,17.0,2.0,0.0,2.0,4.0,86.0,2.0,0.0,0.0,2.0,26.3,100.85839099830147,1.825663184229424,462.7951975036604,1,7742,training
-A-1056,"N,N-dimethyl[(dimethylcarbamothioyl)sulfanyl]carbothioamide",InChI=1S/C6H12N2S3/c1-7(2)5(9)11-6(10)8(3)4/h1-4H3,REQPQFUJGGOFQL-UHFFFAOYSA-N,CN(C)C(=S)SC(=S)N(C)C,-2.8302990647,0.0,1,G1,208.377,1.4126,60.16100000000003,11.0,3.0,0.0,5.0,0.0,64.0,0.0,0.0,0.0,0.0,6.48,82.92429945999432,3.8624101150224392,147.2103308093761,1,7742,training
-A-1058,"3,7-dimethyloct-6-en-1-ol","InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1",QMVPMAAFGQKVCJ-SNVBAGLBSA-N,C[C@@H](CCO)CCC=C(C)C,-2.7067344575,0.0050085603999998,2,G3,156.26899999999998,2.7513000000000014,49.531800000000025,11.0,1.0,1.0,1.0,5.0,66.0,0.0,0.0,0.0,0.0,20.23,70.12836077741078,3.3063817487883043,112.0411847243922,1,7742,training
-A-1059,"4,7-dimethyloct-6-en-3-one","InChI=1S/C10H18O/c1-5-10(11)9(4)7-6-8(2)3/h6,9H,5,7H2,1-4H3",WKQWDIFHKYWRTA-UHFFFAOYSA-N,CCC(=O)C(C)CC=C(C)C,-2.7010952437,0.0,1,G1,154.253,2.9579000000000013,48.510000000000026,11.0,1.0,0.0,1.0,4.0,64.0,0.0,0.0,0.0,0.0,17.07,69.49564912525852,3.781104777106088,152.2557123669929,1,7742,training
-A-1060,"2-amino-3,5-dimethylbenzene-1-sulfonic acid","InChI=1S/C8H11NO3S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)",CFCXQQUQLZIZPI-UHFFFAOYSA-N,Cc1cc(C)c(N)c(c1)[S](O)(=O)=O,-1.8195435039,0.0,1,G1,201.247,1.13234,50.143000000000015,13.0,3.0,2.0,5.0,1.0,72.0,1.0,0.0,0.0,1.0,80.39,77.12981405534352,3.5578708456539703,436.9475157016673,1,7742,training
-A-1065,4-[2-(4-hydroxyphenyl)propan-2-yl]phenol,"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3",IISBACLAFKSPIT-UHFFFAOYSA-N,CC(C)(c1ccc(O)cc1)c2ccc(O)cc2,-2.8799222949,0.1862542247492296,4,G5,228.291,3.423700000000002,68.34160000000003,17.0,2.0,2.0,2.0,2.0,88.0,2.0,0.0,0.0,2.0,40.46,101.17179117314286,2.412580781491558,447.9499584541679,1,7742,training
-A-1067,2-methylbutan-1-ol,"InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3",QPRQEDXDYOZYLA-UHFFFAOYSA-N,CCC(C)CO,-0.4681010618999999,0.0,1,G1,88.14999999999999,1.0248,26.54079999999999,6.0,1.0,1.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,20.23,38.99325323761199,2.7541847860376616,23.11941547876375,1,7742,training
-A-1068,Fusel oil,"InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",PHTQWCKDNZKARW-UHFFFAOYSA-N,CC(C)CCO,-0.4681010618999999,0.2260901181034371,3,G5,88.14999999999999,1.0248,26.54079999999999,6.0,1.0,1.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,20.23,38.99325323761199,2.6272148478988635,25.11941547876375,1,7742,training
-A-1069,"tetrasodium (6Z)-4-acetamido-5-oxo-6-(2-{7-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}hydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate","InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,32H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30?,33-27-;;;;",AGKKBBSOKGLVTM-YENKNCRGSA-J,[Na+].[Na+].[Na+].[Na+].CC(=O)Nc1ccc(c2C=C(/C(=N/Nc3ccc(N=Nc4ccc(cc4)[S]([O-])(=O)=O)c5ccc(cc35)[S]([O-])(=O)=O)C(=O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-1.4612448391,0.0,1,G1,867.6930000000003,-9.50760000000002,172.2636999999998,55.0,18.0,2.0,27.0,9.0,266.0,4.0,0.0,1.0,5.0,324.08,401.62462201292425,3.7812470248318632e-06,2745.9553253364134,1,7742,training
-A-1073,3-nitrobenzoic acid,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",AFPHTEQTJZKQAQ-UHFFFAOYSA-N,OC(=O)c1cccc(c1)[N+]([O-])=O,-1.7459071723,0.0523660280083443,5,G5,167.11999999999995,1.293,40.05570000000001,12.0,3.0,1.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,80.44,67.40507680863314,3.121805775248301,304.683190204761,1,7742,training
-A-1076,"2,4-dihydro-1H-3,1-benzoxazine-2,4-dione","InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)",TXJUTRJFNRYTHH-UHFFFAOYSA-N,O=C1Nc2ccccc2C(=O)O1,-2.7354179060000003,0.0,1,G1,163.13199999999995,0.4813,43.10470000000001,12.0,3.0,1.0,4.0,0.0,60.0,2.0,0.0,0.0,2.0,63.07,66.46057665627525,3.0939322696636298,523.3042779533675,1,7742,training
-A-1077,"2-hydroxy-1,2-diphenylethan-1-one","InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H",ISAOCJYIOMOJEB-UHFFFAOYSA-N,OC(c1ccccc1)C(=O)c2ccccc2,-2.8497223519,0.4851388240499998,2,G3,212.248,2.602900000000001,62.17430000000004,16.0,2.0,1.0,2.0,3.0,80.0,2.0,0.0,0.0,2.0,37.3,94.174137406594,2.2393989303204465,462.6087192277259,1,7742,training
-A-1080,octan-1-ol,"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",KBPLFHHGFOOTCA-UHFFFAOYSA-N,CCCCCCCCO,-2.6375931207,0.2613764444365122,6,G5,130.23100000000002,2.3392000000000013,40.4618,9.0,1.0,1.0,1.0,6.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080182,2.595082706793886,37.83229392178728,1,7742,training
-A-1085,"methyl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate","InChI=1S/C8H7Cl2FN2O3/c1-15-3(14)2-16-8-5(10)6(12)4(9)7(11)13-8/h2H2,1H3,(H2,12,13)",GIIKFBXVGYJLEK-UHFFFAOYSA-N,COC(=O)COc1nc(F)c(Cl)c(N)c1Cl,-3.9512810281,0.01570423215,2,G3,269.059,1.6615,56.13840000000001,16.0,5.0,1.0,8.0,3.0,88.0,1.0,0.0,0.0,1.0,74.44,100.2464485563931,2.9314149827025315,428.2347167860317,1,7742,training
-A-1088,"3,7-dimethylocta-1,6-dien-3-yl acetate","InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3",UWKAYLJWKGQEPM-UHFFFAOYSA-N,CC(C)=CCCC(C)(OC(C)=O)C=C,-3.8157769203,0.0,1,G1,196.29,3.2406000000000024,59.03300000000004,14.0,2.0,0.0,2.0,5.0,80.0,0.0,0.0,0.0,0.0,26.3,86.64947555137437,4.187563022426478,236.70628424348945,1,7742,training
-A-1091,"2,6-di-tert-butylphenol","InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3",DKCPKDPYUFEZCP-UHFFFAOYSA-N,CC(C)(C)c1cccc(c1O)C(C)(C)C,-4.7135873776,0.1033333694058104,4,G5,206.32899999999995,3.987200000000003,65.50680000000006,15.0,1.0,1.0,1.0,0.0,84.0,1.0,0.0,0.0,1.0,20.23,93.14517378686584,3.368901573147506,318.331941709556,1,7742,training
-A-1092,"7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one","InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",ARGKVCXINMKCAZ-UZRWAPQLSA-N,COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3O2,-5.1858488331,0.0,1,G1,610.5650000000003,-1.1566000000000003,140.69889999999992,43.0,15.0,8.0,15.0,7.0,236.0,2.0,2.0,3.0,5.0,234.29,244.50674118997216,1.412716325220649,1319.3038683813045,1,7742,training
-A-1093,dicerium(3+) ion tricarbonate,"InChI=1S/3CH2O3.2Ce/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6",GHLITDDQOMIBFS-UHFFFAOYSA-H,[Ce+3].[Ce+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O,-5.0664023631,0.0,1,G1,460.2560000000003,-7.341000000000001,16.188,14.0,9.0,0.0,11.0,0.0,74.0,0.0,0.0,0.0,0.0,189.57,144.49628137371684,-2.699999991e-08,115.6067314326046,1,7742,training
-A-1094,2-ethylhexyl acetate,"InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3",WOYWLLHHWAMFCB-UHFFFAOYSA-N,CCCCC(CC)COC(C)=O,-4.6451400046,0.0,1,G1,172.26799999999997,2.765900000000001,49.93900000000003,12.0,2.0,0.0,2.0,6.0,72.0,0.0,0.0,0.0,0.0,26.3,75.29879738694966,3.453466338342537,121.0069869280358,1,7742,training
-A-1095,2-methyldecanenitrile,"InChI=1S/C11H21N/c1-3-4-5-6-7-8-9-11(2)10-12/h11H,3-9H2,1-2H3",XPCSGXMQGQGBKU-UHFFFAOYSA-N,CCCCCCCCC(C)C#N,-4.6324209502,0.0,1,G1,167.296,3.896680000000004,52.77000000000004,12.0,1.0,0.0,1.0,7.0,70.0,0.0,0.0,0.0,0.0,23.79,76.78125185326435,2.963924660811601,123.45602719931668,1,7742,training
-A-1096,"5-[(4-chloro-2-nitrophenyl)diazenyl]-1-ethyl-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile","InChI=1S/C15H12ClN5O4/c1-3-20-14(22)10(7-17)8(2)13(15(20)23)19-18-11-5-4-9(16)6-12(11)21(24)25/h4-6,18H,3H2,1-2H3/b19-13+",PJLZYPHMHUHUMN-CPNJWEJPSA-N,CCN1C(=O)C(=N/Nc2ccc(Cl)cc2[N+]([O-])=O)/C(=C(C#N)C1=O)C,-4.96733793,0.8613310350000001,2,G2,361.7450000000002,2.24488,89.87110000000003,25.0,7.0,1.0,10.0,4.0,128.0,1.0,0.0,1.0,2.0,128.7,146.8674681541972,2.489053844020201,884.3981770720477,1,7742,training
-A-1097,6-methylhept-1-ene,"InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3",DFVOXRAAHOJJBN-UHFFFAOYSA-N,CC(C)CCCC=C,-4.458990177,0.5212019242999999,2,G2,112.216,2.9987000000000013,38.886,8.0,0.0,0.0,0.0,4.0,48.0,0.0,0.0,0.0,0.0,0.0,52.604242796421545,2.814002148389726,53.05865002596163,1,7742,training
-A-1098,"6-chloro-5-(2-chloroethyl)-2,3-dihydro-1H-indol-2-one","InChI=1S/C10H9Cl2NO/c11-2-1-6-3-7-4-10(14)13-9(7)5-8(6)12/h3,5H,1-2,4H2,(H,13,14)",ZTQQXEPZEYIVDK-UHFFFAOYSA-N,ClCCc1cc2CC(=O)Nc2cc1Cl,-4.7775740697,0.0,1,G1,230.094,2.615900000000001,58.20970000000002,14.0,1.0,1.0,4.0,2.0,74.0,1.0,0.0,1.0,2.0,29.1,92.20325716096932,2.391449750223496,389.9535426242287,1,7742,training
-A-1099,bis(2-butoxyethyl) adipate,"InChI=1S/C18H34O6/c1-3-5-11-21-13-15-23-17(19)9-7-8-10-18(20)24-16-14-22-12-6-4-2/h3-16H2,1-2H3",IHTSDBYPAZEUOP-UHFFFAOYSA-N,CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC,-4.9587331394,0.7116981990499998,2,G2,346.46400000000017,3.2666000000000013,91.84000000000007,24.0,6.0,0.0,6.0,17.0,142.0,0.0,0.0,0.0,0.0,71.06,145.72049209068695,3.314723362506585,275.8841107235303,1,7742,training
-A-1100,"1,1'-ethane-1,1-diyldibenzene","InChI=1S/C14H14/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3",BSZXAFXFTLXUFV-UHFFFAOYSA-N,CC(c1ccccc1)c2ccccc2,-4.6925039386,0.1540273472425748,5,G5,182.266,3.8384000000000023,60.40100000000004,14.0,0.0,0.0,0.0,2.0,70.0,2.0,0.0,0.0,2.0,0.0,85.21838155435421,2.2962461305928525,335.79776893714006,1,7742,training
-A-1101,1-benzyl-2-methylbenzene; 1-benzyl-3-methylbenzene; 1-benzyl-4-methylbenzene,"InChI=1S/C14H14/c1-12-7-5-6-10-14(12)11-13-8-3-2-4-9-13/h2-10H,11H2,1H3",PQTAUFTUHHRKSS-UHFFFAOYSA-N,Cc1ccccc1Cc2ccccc2,-4.6925039386,0.0,1,G1,182.266,3.585820000000002,60.42700000000004,14.0,0.0,0.0,0.0,2.0,70.0,2.0,0.0,0.0,2.0,0.0,85.21838155435421,2.2369588843757167,401.3933040031167,1,7742,training
-A-1104,dineodymium(3+) ion tricarbonate,"InChI=1S/3CH2O3.2Nd/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6",UTWHRPIUNFLOBE-UHFFFAOYSA-H,[Nd+3].[Nd+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O,-5.1084204387,0.0,1,G1,468.5040000000003,-7.341000000000001,16.188,14.0,9.0,0.0,11.0,0.0,74.0,0.0,0.0,0.0,0.0,189.57,142.78978081065745,-2.699999991e-08,115.6067314326046,1,7742,training
-A-1106,"2,5-dianilinoterephthalic acid","InChI=1S/C20H16N2O4/c23-19(24)15-12-18(22-14-9-5-2-6-10-14)16(20(25)26)11-17(15)21-13-7-3-1-4-8-13/h1-12,21-22H,(H,23,24)(H,25,26)",ZJQZWNLKRBUEKX-UHFFFAOYSA-N,OC(=O)c1cc(Nc2ccccc2)c(cc1Nc3ccccc3)C(O)=O,-4.9857232877,0.0,1,G1,348.35800000000006,4.5702000000000025,99.81000000000004,26.0,4.0,4.0,6.0,6.0,130.0,3.0,0.0,0.0,3.0,98.66,149.2867118321139,2.0645203449238503,861.534822599755,1,7742,training
-A-1107,benzyl (2E)-3-phenylprop-2-enoate,"InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+",NGHOLYJTSCBCGC-VAWYXSNFSA-N,O=C(OCc1ccccc1)/C=C/c2ccccc2,-4.8207960263,0.0,1,G1,238.286,3.443200000000002,71.71400000000004,18.0,2.0,0.0,2.0,4.0,90.0,2.0,0.0,0.0,2.0,26.3,106.53373008051383,1.8435520044760811,515.3079284873783,1,7742,training
-A-1110,"4,6-di(phenyl)-5H-1,3,5-triazin-2-one","InChI=1S/C15H11N3O/c19-15-17-13(11-7-3-1-4-8-11)16-14(18-15)12-9-5-2-6-10-12/h1-10H,(H,16,17,18,19)",KODLDJGSBFMSDG-UHFFFAOYSA-N,O=C1N=C(NC(=N1)c2ccccc2)c3ccccc3,-5.4935852535,0.0,1,G1,249.273,2.498900000000001,73.52470000000002,19.0,3.0,1.0,4.0,2.0,92.0,3.0,0.0,0.0,3.0,58.64,109.36605757450832,2.1457679892910444,675.347524670074,1,7742,training
-A-1112,"1,5-dimethyl-1-vinylhex-4-en-1-yl 2-methylpropanoate","InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3",JZIARAQCPRDGAC-UHFFFAOYSA-N,CC(C)C(=O)OC(C)(CCC=C(C)C)C=C,-4.8105849842,0.0,1,G1,224.34399999999997,3.876700000000003,68.19700000000005,16.0,2.0,0.0,2.0,6.0,92.0,0.0,0.0,0.0,0.0,26.3,99.3793597801676,4.367265668690333,272.4599288085927,1,7742,training
-A-1113,"(diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone","InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3",VFHVQBAGLAREND-UHFFFAOYSA-N,Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3,-5.010576791,0.2549568840499998,2,G3,348.382,4.766160000000004,104.74200000000005,25.0,2.0,0.0,3.0,4.0,126.0,3.0,0.0,0.0,3.0,34.14,148.4564819893486,2.274162133336069,893.3272097194056,1,7742,training
-A-1114,"3-[(2-ethylhexanoyl)oxy]-2,2-dimethylpropyl 2-ethylhexanoate","InChI=1S/C21H40O4/c1-7-11-13-17(9-3)19(22)24-15-21(5,6)16-25-20(23)18(10-4)14-12-8-2/h17-18H,7-16H2,1-6H3",GORMSINSWZJIKL-UHFFFAOYSA-N,CCCCC(CC)C(=O)OCC(C)(C)COC(=O)C(CC)CCCC,-5.0206378696,1.2657394585,2,G2,356.5470000000002,5.531800000000006,102.31100000000008,25.0,4.0,0.0,4.0,14.0,148.0,0.0,0.0,0.0,0.0,52.6,154.588227974863,4.339494107981307,342.09233896986063,1,7742,training
-A-1116,"ethyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3",VIMXTGUGWLAOFZ-UHFFFAOYSA-N,CCOC(=O)C1C(C=C(C)C)C1(C)C,-4.7652682741,0.0,1,G1,196.29,2.7879000000000014,56.82500000000004,14.0,2.0,0.0,2.0,3.0,80.0,0.0,1.0,1.0,1.0,26.3,86.33324743002937,2.6588530245812474,259.49529453537843,1,7742,training
-A-1119,N-(4-carbamoylphenyl)-4-nitrobenzamide,"InChI=1S/C14H11N3O4/c15-13(18)9-1-5-11(6-2-9)16-14(19)10-3-7-12(8-4-10)17(20)21/h1-8H,(H2,15,18)(H,16,19)",FANLHXKNWWSLIG-UHFFFAOYSA-N,NC(=O)c1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1,-4.9367254155,0.0,1,G1,285.259,1.946,76.0095,21.0,4.0,2.0,7.0,4.0,106.0,2.0,0.0,0.0,2.0,115.33,119.08415435756233,2.0983046308669966,693.1639887493035,1,7742,training
-A-1121,"N-(4-amino-3-methoxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)-4-methylbenzene-1-sulfonamide","InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-16-11-17(29-2)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h3-11,24H,23H2,1-2H3",BXIGAWRFDMDLTL-UHFFFAOYSA-N,COc1cc(N[S](=O)(=O)c2ccc(C)cc2)c3C(=O)c4ccccc4C(=O)c3c1N,-5.1125700507,2.0541919417,2,G2,422.4620000000002,3.162020000000001,112.70090000000002,30.0,6.0,2.0,8.0,4.0,152.0,3.0,0.0,1.0,4.0,115.56,173.0866470383125,1.9270899693986667,1312.0997159241608,1,7742,training
-A-1122,2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-4-chloro-5-methylbenzenesulfonate;manganese(2+),"InChI=1S/C18H13ClN2O6S.Mn/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2",FXKOYCHIRMCIOR-UHFFFAOYSA-L,[H+].[Mn++].Cc1cc(c(cc1Cl)N=Nc2c([O-])c(cc3ccccc23)C([O-])=O)[S]([O-])(=O)=O,-5.1704010781,0.5538169391999999,2,G2,473.7520000000002,2.6682200000000025,97.16470000000004,29.0,8.0,0.0,11.0,4.0,149.0,3.0,0.0,0.0,3.0,145.11,182.1091344136529,2.249998855125597e-06,1267.2565699844197,1,7742,training
-A-1123,"2,5-bis[(4-methylphenyl)amino]terephthalic acid","InChI=1S/C22H20N2O4/c1-13-3-7-15(8-4-13)23-19-11-18(22(27)28)20(12-17(19)21(25)26)24-16-9-5-14(2)6-10-16/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)",FVLUGNOOEZYDNV-UHFFFAOYSA-N,Cc1ccc(Nc2cc(C(O)=O)c(Nc3ccc(C)cc3)cc2C(O)=O)cc1,-5.0705134819,0.0,1,G1,376.4120000000001,5.187040000000003,109.28400000000003,28.0,4.0,4.0,6.0,6.0,142.0,3.0,0.0,0.0,3.0,98.66,162.0165960609071,2.039065666766881,940.4024446506246,1,7742,training
-A-1125,"(Z)-N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboximidic acid","InChI=1S/C19H16ClNO4/c1-24-17-10-15(18(25-2)9-14(17)20)21-19(23)13-7-11-5-3-4-6-12(11)8-16(13)22/h3-10,22H,1-2H3,(H,21,23)",QIHKTBRNOLQDGQ-UHFFFAOYSA-N,COc1cc(NC(=O)c2cc3ccccc3cc2O)c(OC)cc1Cl,-5.0622701458,0.0,1,G1,357.7930000000001,4.468300000000003,98.12200000000004,25.0,4.0,2.0,6.0,4.0,128.0,3.0,0.0,0.0,3.0,67.79,149.3009629222293,1.9863303805503023,955.5521119106772,1,7742,training
-A-1126,2-ethylhexyl 2-methylprop-2-enoate,"InChI=1S/C12H22O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3",WDQMWEYDKDCEHT-UHFFFAOYSA-N,CCCCC(CC)COC(=O)C(C)=C,-4.8059741607,0.2821354565984809,3,G5,198.30599999999995,3.3221000000000016,59.07900000000004,14.0,2.0,0.0,2.0,7.0,82.0,0.0,0.0,0.0,0.0,26.3,87.33907858355862,3.714658841588713,184.76075065686047,1,7742,training
-A-1127,3-(chloromethyl)heptane,"InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3",WLVCBAMXYMWGLJ-UHFFFAOYSA-N,CCCCC(CC)CCl,-4.6808820955,0.7542910477500002,2,G2,148.677,3.441600000000002,44.02600000000002,9.0,0.0,0.0,1.0,5.0,56.0,0.0,0.0,0.0,0.0,0.0,63.59711205548747,3.092246194602392,48.52932501298081,1,7742,training
-A-1128,4-amino-N-(4-carbamoylphenyl)benzamide,"InChI=1S/C14H13N3O2/c15-11-5-1-10(2-6-11)14(19)17-12-7-3-9(4-8-12)13(16)18/h1-8H,15H2,(H2,16,18)(H,17,19)",FSPYMSUDIVFOHY-UHFFFAOYSA-N,NC(=O)c1ccc(NC(=O)c2ccc(N)cc2)cc1,-4.9156499936,0.0,1,G1,255.277,1.62,73.76750000000001,19.0,3.0,3.0,5.0,3.0,96.0,2.0,0.0,0.0,2.0,98.21,109.77106933207524,2.10094264836283,603.5931327965329,1,7742,training
-A-1129,"Alcohols, C12-13","InChI=1S/C12H26O.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13;/h13H,2-12H2,1H3;1H4",WWYHAQDAMPXWSI-UHFFFAOYSA-N,C.CCCCCCCCCCCCO,-4.8148101896,0.0555752260500002,2,G3,202.38199999999995,4.535700000000005,65.66080000000005,14.0,1.0,1.0,1.0,10.0,88.0,0.0,0.0,0.0,0.0,20.23,90.91862130631412,0.0,71.30474818299281,1,7742,training
-A-1132,10-(prop-2-enoyloxy)decyl prop-2-enoate,"InChI=1S/C16H26O4/c1-3-15(17)19-13-11-9-7-5-6-8-10-12-14-20-16(18)4-2/h3-4H,1-2,5-14H2",RHNJVKIVSXGYBD-UHFFFAOYSA-N,C=CC(=O)OCCCCCCCCCCOC(=O)C=C,-4.9608754545,0.0,1,G1,282.37999999999994,3.5656000000000025,79.24800000000005,20.0,4.0,0.0,4.0,13.0,114.0,0.0,0.0,0.0,0.0,52.6,121.38431133851148,3.0947974740207425,266.85199763425834,1,7742,training
-A-1135,"2,4-bis(2-methylbutan-2-yl)phenol","InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3",WMVJWKURWRGJCI-UHFFFAOYSA-N,CCC(C)(C)c1ccc(O)c(c1)C(C)(C)CC,-4.892804854,0.0,1,G1,234.38299999999995,4.767400000000005,74.74080000000006,17.0,1.0,1.0,1.0,4.0,96.0,1.0,0.0,0.0,1.0,20.23,105.87505801565904,3.2956344601056498,388.51169405742496,1,7742,training
-A-1137,2-ethylhexyl 2-{[bis({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)(methyl)stannyl]sulfanyl}acetate,"InChI=1S/3C10H20O2S.CH3.Sn/c3*1-3-5-6-9(4-2)7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3",ACRNSUGLVQJCOM-UHFFFAOYSA-K,CCCCC(CC)COC(=O)CS[Sn](C)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC,-5.3942922935,0.195463383186199,4,G5,743.7269999999997,9.033500000000004,181.7869999999994,41.0,9.0,0.0,10.0,27.0,242.0,0.0,0.0,0.0,0.0,78.90000000000002,263.85922028684314,5.023957941737601,608.4214831345325,1,7742,training
-A-1139,oxydiethylene bis(chloroformate),InChI=1S/C6H8Cl2O5/c7-5(9)12-3-1-11-2-4-13-6(8)10/h1-4H2,XFSAZBKSWGOXRH-UHFFFAOYSA-N,ClC(=O)OCCOCCOC(Cl)=O,-4.8865490032,0.0,1,G1,231.031,1.7538,45.221000000000025,13.0,5.0,0.0,7.0,6.0,76.0,0.0,0.0,0.0,0.0,61.830000000000005,84.8341739421841,2.9961049979124525,154.40754636792667,1,7742,training
-A-1140,tris[oxalato(2-)]dilutetium,"InChI=1S/3C2H2O4.2Lu/c3*3-1(4)2(5)6;;/h3*(H,3,4)(H,5,6);;/q;;;2*+3/p-6",WBXXVIQNIMIONY-UHFFFAOYSA-H,[Lu+3].[Lu+3].[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O,-5.3110386285,0.0277448431718879,4,G5,613.9880000000003,-10.5414,30.041999999999994,20.0,12.0,0.0,14.0,0.0,126.0,0.0,0.0,0.0,0.0,240.78,166.9182078919772,-5.3571428295918366e-08,281.0851869626513,1,7742,training
-A-1141,(3-phenoxyphenyl)methanol,"InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2",KGANAERDZBAECK-UHFFFAOYSA-N,OCc1cccc(Oc2ccccc2)c1,-2.8258731416,0.0416865853500003,2,G3,200.237,2.9712000000000005,58.88080000000004,15.0,2.0,1.0,2.0,3.0,76.0,2.0,0.0,0.0,2.0,29.46,88.7612184216605,2.1735976283693983,423.56090337132014,1,7742,training
-A-1143,azacyclotridecan-2-one,"InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)",JHWNWJKBPDFINM-UHFFFAOYSA-N,O=C1CCCCCCCCCCCN1,-2.8195043204,0.1650447711384221,4,G5,197.322,3.0172000000000008,59.17970000000005,14.0,1.0,1.0,2.0,0.0,82.0,0.0,1.0,1.0,1.0,29.1,87.45916741631484,2.1473851382465647,140.40071895207583,1,7742,training
-A-1144,methyl 3-phenylacrylate,"InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+",CCRCUPLGCSFEDV-BQYQJAHWSA-N,COC(=O)\C=C\c1ccccc1,-2.7343475301,0.035763211086825,3,G5,162.188,1.8728,47.492000000000026,12.0,2.0,0.0,2.0,2.0,62.0,1.0,0.0,0.0,1.0,26.3,71.47663587444978,2.637870167687777,275.14987048988627,1,7742,training
-A-1145,"2-methyl-4,6-bis(methylsulfanyl)benzene-1,3-diamine; 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine","InChI=1S/C9H14N2S2/c1-5-8(10)6(12-2)4-7(13-3)9(5)11/h4H,10-11H2,1-3H3",TXDBDYPHJXUHEO-UHFFFAOYSA-N,CSc1cc(SC)c(N)c(C)c1N,-2.8569254583,0.1323506247499999,2,G3,214.35899999999995,2.6032200000000003,63.56580000000001,13.0,4.0,2.0,4.0,2.0,72.0,1.0,0.0,0.0,1.0,52.04,87.4522309074427,3.3617208875512854,295.6310072666452,1,7742,training
-A-1148,"4-allyl-1,2-dimethoxybenzene","InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+",NNWHUJCUHAELCL-SNAWJCMRSA-N,COc1ccc(\C=C\C)cc1OC,-2.7782267945,0.0,1,G1,178.23099999999997,2.736900000000001,54.25400000000003,13.0,2.0,0.0,2.0,3.0,70.0,1.0,0.0,0.0,1.0,18.46,78.7936011183095,3.050120428414819,302.9586304882723,1,7742,training
-A-1149,2-methylquinolin-8-ol,"InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",NBYLBWHHTUWMER-UHFFFAOYSA-N,Cc1ccc2cccc(O)c2n1,-1.7306186153,0.0,1,G1,159.188,2.2488200000000007,48.144800000000025,12.0,2.0,1.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,33.120000000000005,70.4918914987713,2.87714455842684,423.10813525322834,1,7742,training
-A-1152,cobalt(2+) bis[3-(3-ethylcyclopentyl)propanoate],"InChI=1S/2C10H18O2.Co/c2*1-2-8-3-4-9(7-8)5-6-10(11)12;/h2*8-9H,2-7H2,1H3,(H,11,12);/q;;+2/p-2",XSWKLHINRKWMTD-UHFFFAOYSA-L,[Co++].CCC1CCC(CCC([O-])=O)C1.CCC2CCC(CCC([O-])=O)C2,-3.1323831914,0.0,1,G1,397.4210000000002,2.6831000000000005,90.72600000000008,25.0,4.0,0.0,5.0,8.0,147.0,0.0,2.0,2.0,2.0,80.25999999999999,162.898865233778,4.430769113041424e-07,349.8924429504674,1,7742,training
-A-1153,"3-[2,2-dimethyl-3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate","InChI=1S/C17H28O6/c1-5-15(18)22-11-7-9-20-13-17(3,4)14-21-10-8-12-23-16(19)6-2/h5-6H,1-2,7-14H2,3-4H3",NQGDHQASSFDDLD-UHFFFAOYSA-N,CC(C)(COCCCOC(=O)C=C)COCCCOC(=O)C=C,-3.0495421403,0.0,1,G1,328.4050000000001,2.2844000000000007,86.96500000000005,23.0,6.0,0.0,6.0,14.0,132.0,0.0,0.0,0.0,0.0,71.06,137.97634391192184,3.532312207893033,341.2798817875751,1,7742,training
-A-1154,pentyl formate,"InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3",DIQMPQMYFZXDAX-UHFFFAOYSA-N,CCCCCOC=O,-1.6020599913,0.0,1,G1,116.15999999999998,1.3496,31.540999999999983,8.0,2.0,0.0,2.0,5.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936323,2.616293090417985,52.49022499567306,1,7742,training
-A-1155,"1,3-dimethyl benzene-1,3-dicarboxylate","InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3",VNGOYPQMJFJDLV-UHFFFAOYSA-N,COC(=O)c1cccc(c1)C(=O)OC,-2.825819918,0.0,1,G1,194.186,1.2597999999999998,49.12100000000002,14.0,4.0,0.0,4.0,2.0,74.0,1.0,0.0,0.0,1.0,52.60000000000001,81.44130623618467,3.006336626481918,325.6445603891669,1,7742,training
-A-1156,ethenylbenzene,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",PPBRXRYQALVLMV-UHFFFAOYSA-N,C=Cc1ccccc1,-2.5552696161000004,0.1048084297292434,7,G5,104.15199999999996,2.3296,36.53300000000001,8.0,0.0,0.0,0.0,1.0,40.0,1.0,0.0,0.0,1.0,0.0,49.47168431610592,2.991046914684621,162.65300142116237,1,7742,training
-A-1157,hexyl 2-methylprop-2-enoate,"InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h2,4-8H2,1,3H3",LNCPIMCVTKXXOY-UHFFFAOYSA-N,CCCCCCOC(=O)C(C)=C,-3.7554210341,0.0,1,G1,170.25199999999998,2.686000000000001,49.91500000000003,12.0,2.0,0.0,2.0,6.0,70.0,0.0,0.0,0.0,0.0,26.3,74.6091943547654,3.19978738372766,149.9175691117035,1,7742,training
-A-1158,"2,3,5,6-tetrachloropyridine",InChI=1S/C5HCl4N/c6-2-1-3(7)5(9)10-4(2)8/h1H,FATBKZJZAHWCSL-UHFFFAOYSA-N,Clc1cc(Cl)c(Cl)nc1Cl,-3.8614246907,0.0603451898,2,G3,216.882,3.6952,44.277,10.0,1.0,0.0,5.0,0.0,54.0,1.0,0.0,0.0,1.0,12.89,77.86411600797017,3.2824629074535228,209.82001790212,1,7742,training
-A-1160,"4-naphthalen-2-yl-1,3-thiazol-2-amine","InChI=1S/C13H10N2S/c14-13-15-12(8-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H2,14,15)",GWDNDNTTXIIXRS-UHFFFAOYSA-N,Nc1scc(n1)c2ccc3ccccc3c2,-4.849542252,0.0,1,G1,226.304,3.545500000000001,69.46840000000002,16.0,3.0,1.0,3.0,1.0,78.0,3.0,0.0,0.0,3.0,38.91,97.37006380566692,2.181543286187168,642.982566625244,1,7742,training
-A-1161,2-benzylheptan-1-ol,"InChI=1S/C14H22O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3",CGMOOAUESLSUKM-UHFFFAOYSA-N,CCCCCC(CO)Cc1ccccc1,-3.8432685623,0.0,1,G1,206.329,3.417900000000002,64.86380000000005,15.0,1.0,1.0,1.0,7.0,84.0,1.0,0.0,0.0,1.0,20.23,93.14517378686588,2.331616495458083,242.77542995949491,1,7742,training
-A-1163,decanal,"InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3",KSMVZQYAVGTKIV-UHFFFAOYSA-N,CCCCCCCCCC=O,-3.7255255026,0.0,1,G1,156.269,3.3260000000000023,48.67400000000003,11.0,1.0,0.0,1.0,8.0,66.0,0.0,0.0,0.0,0.0,17.07,70.1852521574428,2.7376715685719475,78.9419624661572,1,7742,training
-A-1165,"(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate","InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+",HIGQPQRQIQDZMP-DHZHZOJOSA-N,CC(=O)OC/C=C(C)/CCC=C(C)C,-3.8305001771,0.0,1,G1,196.29,3.242200000000002,59.05500000000004,14.0,2.0,0.0,2.0,5.0,80.0,0.0,0.0,0.0,0.0,26.3,86.64947555137438,3.670448527133007,232.70628424348945,1,7742,training
-A-1167,"4,8-dimethyldeca-4,9-dienal","InChI=1S/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3/b12-8+",QVEOSYKPYFNQAZ-XYOKQWHBSA-N,CC(CC/C=C(C)/CCC=O)C=C,-3.7935760497,0.0,1,G1,180.291,3.5141000000000027,57.65000000000004,13.0,1.0,0.0,1.0,7.0,74.0,0.0,0.0,0.0,0.0,17.07,81.53593032186751,3.570770385643759,179.56349808388828,1,7742,training
-A-1168,"methyl 2,2,2-trifluoroacetate","InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3",VMVNZNXAVJHNDJ-UHFFFAOYSA-N,COC(=O)C(F)(F)F,-0.6479837034,0.0,1,G1,128.049,0.7216999999999999,18.071,8.0,2.0,0.0,5.0,0.0,48.0,0.0,0.0,0.0,0.0,26.3,43.24080879495212,3.823378455220923,95.19188266301452,1,7742,training
-A-1170,3-ethoxy-4-hydroxybenzaldehyde,"InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3",CBOQJANXLMLOSS-UHFFFAOYSA-N,CCOc1cc(C=O)ccc1O,-1.7642022678,0.0,1,G1,166.176,1.6034,44.66330000000002,12.0,3.0,1.0,3.0,3.0,64.0,1.0,0.0,0.0,1.0,46.53,70.59553054443344,2.988070081412113,281.102178757748,1,7742,training
-A-1172,4-phenylbutan-2-one,"InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3",AKGGYBADQZYZPD-UHFFFAOYSA-N,CC(=O)CCc1ccccc1,-1.7160179957,0.0,1,G1,148.20499999999998,2.2082,45.44400000000003,11.0,1.0,0.0,1.0,3.0,58.0,1.0,0.0,0.0,1.0,17.07,67.05269367712717,2.453018743531937,225.88790998034068,1,7742,training
-A-1173,"N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide","InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)",MOUVJGIRLPZEES-UHFFFAOYSA-N,COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,-2.9792447784,0.0,1,G1,271.7,2.2748,68.48370000000003,18.0,4.0,1.0,6.0,5.0,98.0,1.0,0.0,0.0,1.0,64.63,110.0243188754676,2.9903385951462527,473.3903691478888,1,7742,training
-A-1174,3-phenylprop-2-en-1-yl acetate,"InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+",WJSDHUCWMSHDCR-VMPITWQZSA-N,CC(=O)OC\C=C\c1ccccc1,-2.7927245342,0.0211129987499998,2,G3,176.215,2.2629,52.10900000000003,13.0,2.0,0.0,2.0,3.0,68.0,1.0,0.0,0.0,1.0,26.3,77.84157798884641,2.3677193200379056,288.21840549259923,1,7742,training
-A-1177,"[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate","InChI=1S/C32H44O4/c1-20(33)35-25-14-12-21(31(8,9)18-29(2,3)4)16-23(25)27-24-17-22(13-15-26(24)36-28(27)34)32(10,11)19-30(5,6)7/h12-17,27H,18-19H2,1-11H3",UHPDROGOQWZCNC-UHFFFAOYSA-N,CC(=O)Oc1ccc(cc1C2C(=O)Oc3ccc(cc23)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C,-6.6925825623,0.0,1,G1,492.7000000000005,8.090400000000008,145.86699999999985,36.0,4.0,0.0,4.0,6.0,196.0,2.0,0.0,1.0,3.0,52.60000000000001,217.3316431190653,2.1562514457235435,1155.6536889336185,1,7742,training
-A-1179,2-hydroxypropanoic acid - 5-{[(2-ethylhexyl)carbamoyl]oxy}-2-methylphenyl [2-(dimethylamino)ethyl]carbamate (1:1) (non-preferred name),"InChI=1S/C21H35N3O4.C3H6O3/c1-6-8-9-17(7-2)15-28-20(25)22-18-11-10-16(3)19(14-18)23-21(26)27-13-12-24(4)5;1-2(4)3(5)6/h10-11,14,17H,6-9,12-13,15H2,1-5H3,(H,22,25)(H,23,26);2,4H,1H3,(H,5,6)",HYNJGJWCXRMUIG-UHFFFAOYSA-N,CCCCC(CC)COC(=O)Nc1ccc(C)c(NC(=O)OCCN(C)C)c1.CC(O)C(O)=O,-0.2351938248,0.0,1,G1,483.6060000000003,4.321820000000003,132.29700000000008,34.0,7.0,4.0,10.0,12.0,194.0,1.0,0.0,0.0,1.0,137.43,202.1658746331217,1.598928155187427e-06,754.0821649968749,1,7742,training
-A-1181,"2,6-dimethyloctan-2-ol","InChI=1S/C10H22O/c1-5-9(2)7-6-8-10(3,4)11/h9,11H,5-8H2,1-4H3",WRFXXJKURVTLSY-UHFFFAOYSA-N,CCC(C)CCCC(C)(C)O,-2.7493446847000005,0.0,1,G1,158.285,2.9737000000000022,49.60380000000003,11.0,1.0,1.0,1.0,5.0,68.0,0.0,0.0,0.0,0.0,20.23,70.81796380959504,3.275716275334584,91.53612452347812,1,7742,training
-A-1185,3-amino-4-hydroxybenzene-1-sulfonic acid,"InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)",ULUIMLJNTCECJU-UHFFFAOYSA-N,Nc1cc(ccc1O)[S](O)(=O)=O,-1.8297447369,0.0,1,G1,189.192,0.2210999999999999,42.3338,12.0,4.0,3.0,6.0,1.0,66.0,1.0,0.0,0.0,1.0,100.62,69.19416357874631,3.327295999016508,398.0091542968489,1,7742,training
-A-1188,octadec-9-enoic acid - 2-aminoethanol (1:1),"InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9+;",KGWDUNBJIMUFAP-RRABGKBLSA-N,CCCCCCCC/C=C/CCCCCCCC(O)=O.NCCO,-3.0888344498,0.0,1,G1,343.552,5.045900000000004,103.22800000000008,24.0,3.0,3.0,4.0,16.0,144.0,0.0,0.0,0.0,0.0,83.55,149.07925962415862,0.0,265.60957573422434,1,7742,training
-A-1196,"N,N-dimethyldodecanamide","InChI=1S/C14H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(16)15(2)3/h4-13H2,1-3H3",BDYUSDIJIDGWCY-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)N(C)C,-3.9093070505,0.0,1,G1,227.392,3.9955000000000034,70.53800000000005,16.0,1.0,0.0,2.0,10.0,96.0,0.0,0.0,0.0,0.0,20.31,101.40485428523262,3.06855151382054,166.11827660204978,1,7742,training
-A-1197,4-tert-butylcyclohexan-1-ol,"InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3",CCOQPGVQAWPUPE-UHFFFAOYSA-N,CC(C)(C)C1CCC(O)CC1,-3.1032621252,0.1690260899143181,4,G5,156.26899999999995,2.583600000000001,47.41980000000002,11.0,1.0,1.0,1.0,0.0,66.0,0.0,1.0,1.0,1.0,20.23,69.8121326560658,2.3936150485089414,115.3246918518097,1,7742,training
-A-1199,"N,N-dimethyltetradecan-1-amine","InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3",SFBHPFQSSDCYSL-UHFFFAOYSA-N,CCCCCCCCCCCCCCN(C)C,-3.9356925608,0.0,1,G1,241.46299999999997,5.249100000000005,79.63200000000008,17.0,1.0,0.0,1.0,13.0,104.0,0.0,0.0,0.0,0.0,3.24,109.97321641398206,2.892588645622117,131.48686830125578,1,7742,training
-A-1203,1-chloropropane,"InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3",SNMVRZFUUCLYTO-UHFFFAOYSA-N,CCCCl,-1.4534068203,1.4125415843129687,3,G4,78.542,1.6352,21.011,4.0,0.0,0.0,1.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,31.772401483504435,1.9747448713915892,5.245112497836532,1,7742,training
-A-1204,"Phosphorodithioic acid, mixed O,O-bis(1,3-dimethylbutyl and iso-Pr) esters, zinc salts","InChI=1S/2C9H21O2PS2.Zn/c2*1-7(2)6-9(5)11-12(13,14)10-8(3)4;/h2*7-9H,6H2,1-5H3,(H,13,14);/q;;+2/p-2",ZLJYMIJYVMPKAH-UHFFFAOYSA-L,[Zn++].CC(C)CC(C)O[P]([S-])(=S)OC(C)C.CC(C)CC(C)O[P]([S-])(=S)OC(C)C,-2.3189749133,0.0,1,G1,576.1200000000001,7.265500000000007,135.74599999999995,29.0,8.0,0.0,11.0,12.0,172.0,0.0,0.0,0.0,0.0,36.92,213.68042534990545,-4.506666535511115e-07,464.2527812728201,1,7742,training
-A-1205,1-chloro-3-nitrobenzene,InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,KMAQZIILEGKYQZ-UHFFFAOYSA-N,[O-][N+](=O)c1cccc(Cl)c1,-2.7612722995,0.07745098,2,G3,157.55599999999998,2.2482000000000006,38.106400000000015,10.0,2.0,0.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,43.14,62.38764506887844,3.069899265759275,261.67965837655686,1,7742,training
-A-1206,1-(2-naphthyl)ethanone,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",XSAYZAUNJMRRIR-UHFFFAOYSA-N,CC(=O)c1ccc2ccccc2c1,-2.7964187192,0.0,1,G1,170.21099999999998,3.042400000000001,53.95250000000002,13.0,1.0,0.0,1.0,1.0,64.0,2.0,0.0,0.0,2.0,17.07,77.00447398006915,2.6860346638769905,457.3860595287063,1,7742,training
-A-1207,"disodium 4-amino-6-{2-[4-({4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}sulfamoyl)phenyl]diazen-1-yl}-5-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C34H27N11O11S3.2Na/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48;;/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2",UMXKOPCQCFDBHS-UHFFFAOYSA-L,[Na+].[Na+].Nc1ccc(N=Nc2ccc(N[S](=O)(=O)c3ccc(cc3)N=Nc4c(O)c5c(N)c(N=Nc6ccc(cc6)[N+]([O-])=O)c(cc5cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc2)c(N)c1,-0.5256786207,0.0,1,G1,905.8210000000004,1.063400000000003,210.53529999999984,61.0,20.0,5.0,27.0,12.0,302.0,6.0,0.0,0.0,6.0,376.16,389.5433689162176,4.095990229517898e-06,3103.8412989430653,1,7742,training
-A-1209,"1,2-dichloropropane","InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3",KNKRKFALVUDBJE-UHFFFAOYSA-N,CC(Cl)CCl,-1.6216647134,0.0078971335999999,2,G3,112.987,1.8525,26.03499999999999,5.0,0.0,0.0,2.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,42.07566771038611,2.5395388613593903,18.854752972273342,1,7742,training
-A-1211,N-ethylaniline,"InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3",OJGMBLNIHDZDGS-UHFFFAOYSA-N,CCNc1ccccc1,-1.6520779355,0.0246733607999999,2,G3,121.18299999999996,2.1184,40.60570000000001,9.0,1.0,1.0,1.0,2.0,48.0,1.0,0.0,0.0,1.0,12.03,55.71114953189822,2.61489994009295,157.4784207656209,1,7742,training
-A-1212,"1,1'-oxybis(3-methylbutane)","InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3",AQZGPSLYZOOYQP-UHFFFAOYSA-N,CC(C)CCOCCC(C)C,-3.7601070667,0.4308535333500001,2,G3,158.285,3.095200000000002,49.72900000000003,11.0,1.0,0.0,1.0,6.0,68.0,0.0,0.0,0.0,0.0,9.23,71.13727528690589,2.909205095488745,66.9419624661572,1,7742,training
-A-1213,sodium 2-({2-amino-8-hydroxy-6-[(2-methylphenyl)sulfamoyl]-1-naphthyl}diazenyl)-5-[(chloroacetyl)amino]benzenesulfonate,"InChI=1S/C25H22ClN5O7S2.Na/c1-31(17-5-3-2-4-6-17)39(34,35)18-11-15-7-9-19(27)25(24(15)21(32)13-18)30-29-20-10-8-16(28-23(33)14-26)12-22(20)40(36,37)38;/h2-13,27,29-30H,14H2,1H3,(H,28,33)(H,36,37,38);/q;+1/p-1",NVRGYEUIJNZYKB-UHFFFAOYSA-M,[Na+].CN(c1ccccc1)[S](=O)(=O)C2=CC(=O)C3=C(NNc4ccc(NC(=O)CCl)cc4[S]([O-])(=O)=O)C(=N)C=CC3=C2,-4.3588570696,0.0,1,G1,626.0480000000001,-0.6086299999999971,149.34379999999987,41.0,10.0,4.0,16.0,9.0,208.0,2.0,0.0,2.0,4.0,188.66,262.9566995695856,4.622489256296882e-06,1770.0957113200316,1,7742,training
-A-1214,"1,2-dichloro-4-methylbenzene","InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3",WYUIWKFIFOJVKW-UHFFFAOYSA-N,Cc1ccc(Cl)c(Cl)c1,-3.7755457257,0.0081771371500001,2,G3,161.031,3.301820000000001,41.19900000000002,9.0,0.0,0.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,64.40287768765691,3.171678030440916,218.15617759993404,1,7742,training
-A-1215,"4-amino-2,5-dimethoxy-N-phenylbenzenesulfonamide","InChI=1S/C14H16N2O4S/c1-19-12-9-14(13(20-2)8-11(12)15)21(17,18)16-10-6-4-3-5-7-10/h3-9,16H,15H2,1-2H3",NFYQAEPHDGXJSY-UHFFFAOYSA-N,COc1cc(c(OC)cc1N)[S](=O)(=O)Nc2ccccc2,-4.0576928644,0.0,1,G1,308.359,2.0868,81.20890000000003,21.0,5.0,2.0,7.0,5.0,112.0,2.0,0.0,0.0,2.0,90.65,123.09600078640382,2.483415009646832,730.1392691161423,1,7742,training
-A-1219,4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one,"InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3",QTXVAVXCBMYBJW-UHFFFAOYSA-N,CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O,-3.0625087471,1.589309613426241,4,G4,308.333,3.609600000000002,87.73180000000005,23.0,4.0,1.0,4.0,4.0,116.0,3.0,0.0,0.0,3.0,67.50999999999999,132.5520250911752,2.2586253240211427,909.550972694472,1,7742,training
-A-1222,tris(2-methylpropyl) phosphate,"InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3",HRKAMJBPFPHCSD-UHFFFAOYSA-N,CC(C)CO[P](=O)(OCC(C)C)OCC(C)C,-3.0021546468,0.0,1,G1,266.318,4.112300000000004,69.97650000000006,17.0,4.0,0.0,5.0,9.0,104.0,0.0,0.0,0.0,0.0,44.760000000000005,105.64386064918794,4.291086823121421,200.6210277640304,1,7742,training
-A-1225,methyl 2-methylbenzoate,"InChI=1S/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H3",WVWZECQNFWFVFW-UHFFFAOYSA-N,COC(=O)c1ccccc1C,-1.7566476759,0.0,1,G1,150.17699999999996,1.78162,42.51850000000002,11.0,2.0,0.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,26.3,65.80129679223742,3.032662155800657,266.0201725709103,1,7742,training
-A-1226,2-methylprop-1-ene,"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3",VQTUBCCKSQIDNK-UHFFFAOYSA-N,CC(C)=C,-2.3290690398,0.0,1,G1,56.108,1.5824,20.488,4.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,27.14447433883512,2.8030394876740514,23.019550008653876,1,7742,training
-A-1227,1-(acetyloxy)but-3-en-2-yl acetate,"InChI=1S/C8H12O4/c1-4-8(12-7(3)10)5-11-6(2)9/h4,8H,1,5H2,2-3H3/t8-/m0/s1",MWWXARALRVYLAE-QMMMGPOBSA-N,CC(=O)OC[C@@H](OC(C)=O)C=C,-0.8176814122,0.0,1,G1,172.17999999999998,0.6672,42.384000000000015,12.0,4.0,0.0,4.0,4.0,68.0,0.0,0.0,0.0,0.0,52.6,71.15437745552283,3.748658078108917,185.4968817653618,1,7742,training
-A-1228,3-aminophenol,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",CWLKGDAVCFYWJK-UHFFFAOYSA-N,Nc1cccc(O)c1,-0.6229628479,0.0614307496492846,5,G5,109.128,0.9744,32.5192,8.0,2.0,2.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,46.25,47.56552756870569,3.077660437970554,168.38833891467198,1,7742,training
-A-1232,(9E)-N-[3-(dimethylamino)propyl]octadec-9-enamide,"InChI=1S/C23H46N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h11-12H,4-10,13-22H2,1-3H3,(H,24,26)/b12-11+",UCWYGNTYSWIDSW-VAWYXSNFSA-N,CCCCCCCC/C=C/CCCCCCCC(=O)NCCCN(C)C,-4.1492593891,0.8426985986,2,G2,366.63400000000007,6.091800000000006,115.6327000000001,26.0,2.0,1.0,3.0,19.0,154.0,0.0,0.0,0.0,0.0,32.34,163.54959246622593,3.20523508815334,326.1695076823571,1,7742,training
-A-1233,"1,3-dichloro-2-methylbenzene","InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3",DMEDNTFWIHCBRK-UHFFFAOYSA-N,Cc1c(Cl)cccc1Cl,-3.7919361419,0.0,1,G1,161.03099999999998,3.301820000000001,41.19900000000001,9.0,0.0,0.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,64.40287768765691,3.2478347337367035,197.9061775999341,1,7742,training
-A-1234,cyclododecanone,InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2,SXVPOSFURRDKBO-UHFFFAOYSA-N,O=C1CCCCCCCCCCC1,-3.8458299965,0.1191195828999998,2,G3,182.307,3.8602000000000034,55.79400000000005,13.0,1.0,0.0,1.0,0.0,76.0,0.0,1.0,1.0,1.0,17.07,81.9093052327068,2.144560008407528,126.05990292969187,1,7742,training
-A-1235,"3,7-dimethyloct-6-en-1-yn-3-ol","InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3",YWTIDNZYLFTNQQ-UHFFFAOYSA-N,CC(C)=CCCC(C)(O)C#C,-1.7720804309,0.0,1,G1,152.237,2.117,48.12180000000002,11.0,1.0,1.0,1.0,3.0,62.0,0.0,0.0,0.0,0.0,20.23,69.12758616927005,3.736544776329117,177.53968307185082,1,7742,training
-A-1236,4-methyl-3-nitrobenzoic acid,"InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)",BBEWSMNRCUXQRF-UHFFFAOYSA-N,Cc1ccc(cc1[N+]([O-])=O)C(O)=O,-2.8480980227,0.0,1,G1,181.147,1.60142,44.79270000000001,13.0,3.0,1.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,80.44,73.77001892302977,3.267052212361692,372.4068180287228,1,7742,training
-A-1237,3-amino-4-methoxybenzenesulfonic acid,"InChI=1S/C7H9NO4S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",FLIOATBXVNLPLK-UHFFFAOYSA-N,COc1ccc(cc1N)[S](O)(=O)=O,-0.8997243446,0.5430103353,2,G2,203.219,0.5241,47.22100000000001,13.0,4.0,2.0,6.0,2.0,72.0,1.0,0.0,0.0,1.0,89.62,75.87841717045377,3.25819087338132,412.5007607986796,1,7742,training
-A-1239,"(3,4-dihydroxyphenyl)-phenylmethanone","InChI=1S/C13H10O3/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,14-15H",ARWCZKJISXFBGI-UHFFFAOYSA-N,Oc1ccc(cc1O)C(=O)c2ccccc2,-2.9226200497000003,0.0,1,G1,214.22,2.3288,59.64610000000003,16.0,3.0,2.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,57.53,92.6034290443934,2.3860005891578475,517.9558452490421,1,7742,training
-A-1240,"2-[(E)-2-{4-[ethyl(2-hydroxyethyl)amino]phenyl}diazen-1-yl]-6-methoxy-3-methyl-1,3-benzothiazol-3-ium acetate","InChI=1S/C19H23N4O2S.C2H4O2/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-2(3)4/h5-10,13,24H,4,11-12H2,1-3H3;1H3,(H,3,4)/q+1;/p-1",BLZWSNCCDXVOPZ-UHFFFAOYSA-M,CCN(CCO)c1ccc(cc1)N=Nc2sc3cc(OC)ccc3[n+]2C.CC([O-])=O,-0.2262726911,0.0,1,G1,430.5300000000002,2.724600000000001,115.82480000000008,30.0,8.0,1.0,9.0,7.0,160.0,3.0,0.0,0.0,3.0,101.43,179.23565901258678,7.352562070404895e-07,998.1590516320348,1,7742,training
-A-1245,3-(aminomethyl)heptane,"InChI=1S/C8H19N/c1-3-5-6-8(4-2)7-9/h8H,3-7,9H2,1-2H3",LTHNHFOGQMKPOV-UHFFFAOYSA-N,CCCCC(CC)CN,-1.7134804626,0.0,1,G1,129.247,2.1615,42.3604,9.0,1.0,1.0,1.0,5.0,56.0,0.0,0.0,0.0,0.0,26.02,58.63373652561851,3.092246194602392,48.52932501298081,1,7742,training
-A-1246,3-chloro-4-methylaniline,"InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3",RQKFYFNZSHWXAW-UHFFFAOYSA-N,Cc1ccc(N)cc1Cl,-1.7531263116999998,0.0126529325999998,2,G3,141.601,2.23062,40.60140000000001,9.0,1.0,1.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,59.43950215778796,3.171678030440915,220.15617759993404,1,7742,training
-A-1247,"2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one","InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H",YXOLAZRVSSWPPT-UHFFFAOYSA-N,Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2,-3.0824090581,0.0,1,G1,302.238,1.988,76.244,22.0,7.0,5.0,7.0,1.0,112.0,3.0,0.0,0.0,3.0,131.36,122.10766954232908,2.407728670949308,956.2426827834672,1,7742,training
-A-1252,"4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol","InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3",BRPSWMCDEYMRPE-UHFFFAOYSA-N,CC(c1ccc(O)cc1)(c2ccc(O)cc2)c3ccc(O)cc3,-4.086559757,0.0,1,G1,306.36100000000005,4.157700000000002,89.87640000000002,23.0,3.0,3.0,3.0,3.0,116.0,3.0,0.0,0.0,3.0,60.69,134.65817701700627,2.214535429019411,676.8716935016806,1,7742,training
-A-1254,"2,4-dichloro-1-methylbenzene","InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3",FUNUTBJJKQIVSY-UHFFFAOYSA-N,Cc1ccc(Cl)cc1Cl,-3.8089694812,0.2474250108500002,2,G3,161.031,3.301820000000001,41.19900000000002,9.0,0.0,0.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,64.40287768765691,3.171678030440915,218.15617759993404,1,7742,training
-A-1256,1-methoxy-2-methylbenzene,"InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3",DTFKRVXLBCAIOZ-UHFFFAOYSA-N,COc1ccccc1C,-2.6890833932,0.0,1,G1,122.16699999999996,2.00362,37.73100000000001,9.0,1.0,0.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,9.23,55.274832577797056,3.0065240073265844,193.51405299160075,1,7742,training
-A-1258,"(2,4-dichlorophenyl)acetic acid","InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)",GXMWLJKTGBZMBH-UHFFFAOYSA-N,OC(=O)Cc1ccc(Cl)cc1Cl,-2.9191416399000003,0.0881590670822446,3,G5,205.04,2.6205000000000007,47.801800000000014,12.0,1.0,1.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,37.3,79.7235756542933,2.9348021246299894,309.92621196610224,1,7742,training
-A-1259,2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol,"InChI=1S/C15H16O2.C3H5ClO/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;4-1-3-2-5-3/h3-10,16-17H,1-2H3;3H,1-2H2",KUBDPQJOLOUJRM-UHFFFAOYSA-N,CC(C)(c1ccc(O)cc1)c2ccc(O)cc2.ClCC3CO3,-5.0291347649,0.0327507743999997,2,G3,320.81600000000014,4.0477000000000025,88.80160000000004,22.0,3.0,2.0,4.0,3.0,118.0,2.0,1.0,1.0,3.0,52.99,135.68342897272123,2.985489940389552e-07,539.2342629459157,1,7742,training
-A-1261,Zirconium propionate,"InChI=1S/C3H6O2.Zr/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+4/p-1",TVCBSVKTTHLKQC-UHFFFAOYSA-M,[Zr+4].CCC([O-])=O,-2.8232791914,0.3144585809,2,G3,164.295,-0.8562000000000001,15.298000000000002,6.0,2.0,0.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,40.13,55.67314869945338,0.0,44.057856410969926,1,7742,training
-A-1263,4-chlorobenzonitrile,InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,GJNGXPDXRVXSEH-UHFFFAOYSA-N,Clc1ccc(cc1)C#N,-2.749354496,0.0,1,G1,137.56899999999996,2.2116799999999994,36.167000000000016,9.0,1.0,0.0,2.0,0.0,44.0,1.0,0.0,0.0,1.0,23.79,58.49219114224395,3.05603839622726,232.0882179862608,1,7742,training
-A-1268,1-chloro-4-nitrobenzene,InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,CZGCEKJOLUNIFY-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(Cl)cc1,-2.8118286729000004,0.1361942370318745,5,G5,157.55599999999998,2.2482,38.106400000000015,10.0,2.0,0.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,43.14,62.38764506887844,3.003400684579818,244.4296583765569,1,7742,training
-A-1269,4-(propan-2-yl)benzaldehyde,"InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3",WTWBUQJHJGUZCY-UHFFFAOYSA-N,CC(C)c1ccc(C=O)cc1,-2.7852565821,0.3071968631999999,2,G3,148.20499999999998,2.6225000000000014,45.91850000000003,11.0,1.0,0.0,1.0,2.0,58.0,1.0,0.0,0.0,1.0,17.07,67.05269367712715,2.90982279990154,233.5546192881468,1,7742,training
-A-1270,4-[(2-methylprop-2-enoyl)oxy]butyl 2-methylprop-2-enoate,"InChI=1S/C12H18O4/c1-9(2)11(13)15-7-5-6-8-16-12(14)10(3)4/h1,3,5-8H2,2,4H3",XOJWAAUYNWGQAU-UHFFFAOYSA-N,CC(=C)C(=O)OCCCCOC(=O)C(C)=C,-2.969024542,0.0,1,G1,226.272,2.0052,60.78000000000004,16.0,4.0,0.0,4.0,7.0,90.0,0.0,0.0,0.0,0.0,52.6,95.92454288092505,3.413855766899512,261.39388572785725,1,7742,training
-A-1274,1-(3-chlorophenyl)propan-1-one,"InChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3",PQWGFUFROKIJBO-UHFFFAOYSA-N,CCC(=O)c1cccc(Cl)c1,-1.8467055699,0.0,1,G1,168.623,2.9327000000000014,46.07350000000002,11.0,1.0,0.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,17.07,70.99101778961223,2.957064034225712,268.0201725709103,1,7742,training
-A-1275,2-(phenoxymethyl)oxirane,"InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2",FQYUMYWMJTYZTK-UHFFFAOYSA-N,C1OC1COc2ccccc2,-1.7963921827,0.0,1,G1,150.177,1.4641999999999995,41.67700000000003,11.0,2.0,0.0,2.0,3.0,58.0,1.0,1.0,1.0,2.0,21.76,65.74748876817132,1.8511911397161591,216.26415929370796,1,7742,training
-A-1276,nonanedioic acid,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",BDJRBEYXGGNYIS-UHFFFAOYSA-N,OC(=O)CCCCCCCC(O)=O,-1.8944614494,0.0627692752999999,2,G3,188.223,1.8863,47.59060000000003,13.0,2.0,2.0,4.0,8.0,76.0,0.0,0.0,0.0,0.0,74.6,77.570299647482,2.9961049979124525,146.99763683370963,1,7742,training
-A-1277,"1,6-dioxacycloheptadecan-7-one",InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2,MRMOPGVGWFNHIN-UHFFFAOYSA-N,O=C1CCCCCCCCCCOCCCCO1,-4.0179591997,0.0,1,G1,256.3859999999999,3.850900000000003,72.56500000000005,18.0,3.0,0.0,3.0,0.0,106.0,0.0,1.0,1.0,1.0,35.53,111.2312220349104,2.113694135690367,183.91539480971147,1,7742,training
-A-1280,"3,7-dimethyloctanal","InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3",UCSIFMPORANABL-UHFFFAOYSA-N,CC(C)CCCC(C)CC=O,-3.8064830067,0.0,1,G1,156.269,3.0378000000000016,48.53400000000003,11.0,1.0,0.0,1.0,6.0,66.0,0.0,0.0,0.0,0.0,17.07,70.18525215744279,3.1618337283000217,97.04589952780503,1,7742,training
-A-1286,"1,3-diphenylthiourea","InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)",FCSHMCFRCYZTRQ-UHFFFAOYSA-N,S=C(Nc1ccccc1)Nc2ccccc2,-3.9716884266,0.0154542421409753,3,G5,228.32,3.4955000000000016,72.72740000000003,16.0,1.0,2.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,24.06,100.3119440543786,1.9521941477943936,410.3735146257326,1,7742,training
-A-1288,1-bromopropane,"InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3",CYNYIHKIEHGYOZ-UHFFFAOYSA-N,CCCBr,-1.7107562487,0.0142593936501672,3,G5,122.993,1.7913,24.08499999999999,4.0,0.0,0.0,1.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,35.33668286226413,1.9747448713915892,5.245112497836532,1,7742,training
-A-1289,1-chloro-4-methoxybenzene,"InChI=1S/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3",YRGAYAGBVIXNAQ-UHFFFAOYSA-N,COc1ccc(Cl)cc1,-2.779325494,0.0,1,G1,142.585,2.3486,38.00400000000001,9.0,1.0,0.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,9.23,59.213156690282126,2.881555877646136,180.61256853719752,1,7742,training
-A-1291,sodium 3-[(E)-2-[4-(phenylamino)phenyl]diazen-1-yl]benzene-1-sulfonate,"InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1",NYGZLYXAPMMJTE-UHFFFAOYSA-M,[Na+].[O-][S](=O)(=O)c1cccc(c1)N=Nc2ccc(Nc3ccccc3)cc2,-1.2046860906,0.0,1,G1,375.3850000000001,1.7537000000000005,94.7479,26.0,6.0,1.0,8.0,5.0,126.0,3.0,0.0,0.0,3.0,93.95,173.58426719247467,2.429997336078026e-06,991.7046088096464,1,7742,training
-A-1292,"3-methyl-1,1-diphenylurea","InChI=1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)",IMFYAZJNDOZIFV-UHFFFAOYSA-N,CNC(=O)N(c1ccccc1)c2ccccc2,-2.9839461582,0.0,1,G1,226.279,3.164100000000001,69.47870000000003,17.0,1.0,1.0,3.0,2.0,86.0,2.0,0.0,0.0,2.0,32.34,100.6895995082094,2.4314397275890385,442.5901008873748,1,7742,training
-A-1293,biphenyl-2-amine,"InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2",TWBPWBPGNQWFSJ-UHFFFAOYSA-N,Nc1ccccc1c2ccccc2,-2.8611137345,0.0,1,G1,169.227,2.9358000000000013,56.29040000000002,13.0,1.0,1.0,1.0,1.0,64.0,2.0,0.0,0.0,2.0,26.02,77.82838802257372,2.5360704460016144,392.8790477621569,1,7742,training
-A-1294,1-{[bis(2-chloroethoxy)phosphoryl]oxy}-2-({[bis(2-chloroethoxy)phosphoryl]oxy}methyl)-3-chloro-2-(chloromethyl)propane,"InChI=1S/C13H24Cl6O8P2/c14-1-5-22-28(20,23-6-2-15)26-11-13(9-18,10-19)12-27-29(21,24-7-3-16)25-8-4-17/h1-12H2",ZGHUDSLVQAGWEY-UHFFFAOYSA-N,ClCCO[P](=O)(OCCCl)OCC(CCl)(CCl)CO[P](=O)(OCCCl)OCCCl,-3.4001753553,0.0,1,G1,582.993,5.721400000000005,117.67800000000004,29.0,8.0,0.0,16.0,20.0,176.0,0.0,0.0,0.0,0.0,89.52000000000001,200.71864648787036,5.155587643894753,449.6959399586207,1,7742,training
-A-1295,"cyclohexane-1,4-dicarboxylic acid","InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)",PXGZQGDTEZPERC-UHFFFAOYSA-N,OC(=O)C1CCC(CC1)C(O)=O,-0.8723707236,0.0,1,G1,172.18,0.9620000000000002,40.71960000000001,12.0,2.0,2.0,4.0,2.0,68.0,0.0,1.0,1.0,1.0,74.6,70.19952637955613,2.3927770801931003,169.23454122869498,1,7742,training
-A-1302,"3-(1-ethoxyethoxy)-3,7-dimethylocta-1,6-diene","InChI=1S/C14H26O2/c1-7-14(6,11-9-10-12(3)4)16-13(5)15-8-2/h7,10,13H,1,8-9,11H2,2-6H3",ZJPKYCLAROITRY-UHFFFAOYSA-N,CCOC(C)OC(C)(CCC=C(C)C)C=C,-3.9764017843,0.0,1,G1,226.36,4.076600000000004,69.44000000000004,16.0,2.0,0.0,2.0,8.0,94.0,0.0,0.0,0.0,0.0,18.46,100.3313829096307,4.192440364597279,228.8898405799297,1,7742,training
-A-1304,diphenylmethanone,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,RWCCWEUUXYIKHB-UHFFFAOYSA-N,O=C(c1ccccc1)c2ccccc2,-3.882202908,0.379151454,2,G3,182.222,2.917600000000001,56.316500000000026,14.0,1.0,0.0,1.0,2.0,68.0,2.0,0.0,0.0,2.0,17.07,83.01496154000138,2.348637604509715,376.003255415297,1,7742,training
-A-1305,1-cyclohexylethyl butanoate,"InChI=1S/C12H22O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3",FTMSYMOBBRINAR-UHFFFAOYSA-N,CCCC(=O)OC(C)C1CCCCC1,-3.9207588975,0.0,1,G1,198.3059999999999,3.2985000000000024,57.03700000000005,14.0,2.0,0.0,2.0,4.0,82.0,0.0,1.0,1.0,1.0,26.3,87.02285046221367,2.248551121515852,171.16054269564708,1,7742,training
-A-1308,butylbenzene,"InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",ZJMWRROPUADPEA-UHFFFAOYSA-N,CCC(C)c1ccccc1,-3.7586078484,0.2643238784657511,7,G5,134.22199999999998,3.2001000000000017,45.14800000000003,10.0,0.0,0.0,0.0,2.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708339,2.746978188530898,176.4896154807834,1,7742,training
-A-1309,"sodium 1-amino-4-[(3-acetamidophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C22H17N3O6S.Na/c1-11(26)24-12-5-4-6-13(9-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-7-2-3-8-15(14)22(19)28;/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1",MIBVDSFVCOIWCC-UHFFFAOYSA-M,[Na+].CC(=O)Nc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S]([O-])(=O)=O)c1,-4.3079108614,0.0548386730999999,2,G3,473.4420000000002,-0.3457000000000001,116.153,33.0,8.0,3.0,11.0,4.0,162.0,3.0,0.0,1.0,4.0,158.48999999999998,210.96574583279497,3.0624959939637974e-06,1436.0388499504463,1,7742,training
-A-1312,"3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers","InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+",FQTLCLSUCSAZDY-SDNWHVSQSA-N,CC(C)=CCC\C(C)=C\CCC(C)(O)C=C,-3.9853522661,0.1062543616499998,2,G3,222.372,4.3963000000000045,72.47680000000004,16.0,1.0,1.0,1.0,7.0,92.0,0.0,0.0,0.0,0.0,20.23,100.5738652850253,3.877113806700416,265.1595387832714,1,7742,training
-A-1313,6-[(2-methylprop-2-enoyl)oxy]hexyl 2-methylprop-2-enoate,"InChI=1S/C14H22O4/c1-11(2)13(15)17-9-7-5-6-8-10-18-14(16)12(3)4/h1,3,5-10H2,2,4H3",SAPGBCWOQLHKKZ-UHFFFAOYSA-N,CC(=C)C(=O)OCCCCCCOC(=O)C(C)=C,-4.0436629248,0.0,1,G1,254.32599999999996,2.785400000000001,70.01400000000004,18.0,4.0,0.0,4.0,9.0,102.0,0.0,0.0,0.0,0.0,52.6,108.65442710971826,3.3162010440941296,285.7556811171552,1,7742,training
-A-1315,4-(trifluoromethyl)aniline,"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",ODGIMMLDVSWADK-UHFFFAOYSA-N,Nc1ccc(cc1)C(F)(F)F,-2.8473301434,0.0,1,G1,161.12599999999998,2.2876000000000003,35.856400000000015,11.0,1.0,1.0,4.0,0.0,60.0,1.0,0.0,0.0,1.0,26.02,61.63284213968499,2.993754788259927,236.8577532761268,1,7742,training
-A-1317,benzyltriethylazanium chloride,"InChI=1S/C13H22N.ClH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1",HTZCNXWZYVXIMZ-UHFFFAOYSA-M,[Cl-].CC[N+](CC)(CC)Cc1ccccc1,-0.0072656636,0.22454626555,2,G3,227.779,0.0671000000000014,62.02940000000005,15.0,0.0,0.0,2.0,5.0,86.0,1.0,0.0,0.0,1.0,0.0,100.10889632962136,1.959999277600274e-06,246.23361737284745,1,7742,training
-A-1322,disodium decanedioate,"InChI=1S/C10H18O4.2Na/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;;/h1-8H2,(H,11,12)(H,13,14);;/q;2*+1/p-2",NCXUIEDQTCQZRK-UHFFFAOYSA-L,[Na+].[Na+].[O-]C(=O)CCCCCCCCC([O-])=O,-3.0410647254,1.47408418085,2,G2,246.2139999999999,-6.384999999999998,46.95000000000002,16.0,4.0,0.0,6.0,9.0,82.0,0.0,0.0,0.0,0.0,80.25999999999999,140.7620410073025,-8.449997543000735e-07,165.65784284662087,1,7742,training
-A-1325,2-(2-butoxyethoxy)ethyl 2-methylprop-2-enoate,"InChI=1S/C12H22O4/c1-4-5-6-14-7-8-15-9-10-16-12(13)11(2)3/h2,4-10H2,1,3H3",QGTBRAFPWNISIJ-UHFFFAOYSA-N,CCCCOCCOCCOC(=O)C(C)=C,-2.0159485066,0.03094349545,2,G3,230.30399999999997,1.939,62.319000000000045,16.0,4.0,0.0,4.0,10.0,94.0,0.0,0.0,0.0,0.0,44.760000000000005,97.5661690425724,3.096935057347562,201.1954412113872,1,7742,training
-A-1327,"4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol","InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H",ZFVMWEVVKGLCIJ-UHFFFAOYSA-N,Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F,-3.1795029693,0.0,1,G1,336.231,4.5085000000000015,69.1036,23.0,2.0,2.0,8.0,2.0,124.0,2.0,0.0,0.0,2.0,40.46,126.16500359070024,2.8616851652637383,609.5986688980878,1,7742,training
-A-1328,1-(naphthalen-1-yl)ethan-1-one,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",QQLIGMASAVJVON-UHFFFAOYSA-N,CC(=O)c1cccc2ccccc12,-2.8846346488,0.0,1,G1,170.21099999999998,3.042400000000001,53.95250000000003,13.0,1.0,0.0,1.0,1.0,64.0,2.0,0.0,0.0,2.0,17.07,77.00447398006915,2.83097565836767,452.1360595287063,1,7742,training
-A-1329,4-(propan-2-yl)aniline,"InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3",LRTFPLFDLJYEKT-UHFFFAOYSA-N,CC(C)c1ccc(N)cc1,-1.7858311962,0.0,1,G1,135.20999999999998,2.3922000000000008,44.943400000000025,10.0,1.0,1.0,1.0,1.0,54.0,1.0,0.0,0.0,1.0,26.02,61.8661201596995,2.893762783606677,198.47318047941275,1,7742,training
-A-1333,4-methoxyaniline,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",BHAAPTBBJKJZER-UHFFFAOYSA-N,COc1ccc(N)cc1,-0.7480293677,0.01010169305,2,G3,123.155,1.2774,37.4064,9.0,2.0,1.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,35.25,54.24978116041317,2.881555877646136,180.61256853719752,1,7742,training
-A-1334,pentan-1-ol,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",AMQJEAYHLZJPGS-UHFFFAOYSA-N,CCCCCO,-0.6027996358,0.01010169305,2,G3,88.14999999999999,1.1689,26.61079999999999,6.0,1.0,1.0,1.0,3.0,38.0,0.0,0.0,0.0,0.0,20.23,38.99325323761199,2.3390923149762908,15.900134529890124,1,7742,training
-A-1335,2-methoxy-5-nitroaniline,"InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3",NIPDVSLAMPAWTP-UHFFFAOYSA-N,COc1ccc(cc1N)[N+]([O-])=O,-1.8832793564,0.6408624202000001,2,G2,168.152,1.1856,44.06080000000001,12.0,4.0,1.0,5.0,2.0,64.0,1.0,0.0,0.0,1.0,78.38999999999999,68.90275688291297,3.0981803500525973,311.5198400095355,1,7742,training
-A-1336,prop-2-en-1-yl 2-methylprop-2-enoate,"InChI=1S/C7H10O2/c1-4-5-9-7(8)6(2)3/h4H,1-2,5H2,3H3",FBCQUCJYYPMKRO-UHFFFAOYSA-N,CC(=C)C(=O)OCC=C,-1.7584817871,0.0080434099499999,2,G3,126.155,1.2917,35.97,9.0,2.0,0.0,2.0,3.0,50.0,0.0,0.0,0.0,0.0,26.3,54.824764979391325,3.5084051218843637,135.85157716108912,1,7742,training
-A-1339,"2,6-di-tert-butyl-4-(hydroxymethyl)phenol","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3",HNURKXXMYARGAY-UHFFFAOYSA-N,CC(C)(C)c1cc(CO)cc(c1O)C(C)(C)C,-4.0127821042,0.0,1,G1,236.355,3.4795000000000025,71.42960000000005,17.0,2.0,2.0,2.0,1.0,96.0,1.0,0.0,0.0,1.0,40.46,104.30434965345846,3.5327462243952046,370.9056007735593,1,7742,training
-A-1341,[2-(3-methylbutoxy)ethyl]benzene,"InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3",BHQBQWOZHYUVTL-UHFFFAOYSA-N,CC(C)CCOCCc1ccccc1,-3.9337357827,0.0,1,G1,192.302,3.291800000000002,60.42000000000005,14.0,1.0,0.0,1.0,6.0,78.0,1.0,0.0,0.0,1.0,9.23,87.09954314978012,2.047929619325098,228.2506956971763,1,7742,training
-A-1343,2-hydroxynaphthalene-1-carbaldehyde,"InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H",NTCCNERMXRIPTR-UHFFFAOYSA-N,Oc1ccc2ccccc2c1C=O,-3.8935675896,0.0,1,G1,172.18299999999996,2.3579,51.00030000000002,13.0,2.0,1.0,2.0,1.0,64.0,2.0,0.0,0.0,2.0,37.3,75.43376561786856,2.9117844920054865,460.5969742301865,1,7742,training
-A-1346,"1,3-dichloroprop-1-ene","InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-",UOORRWUZONOOLO-UPHRSURJSA-N,ClC\C=C/Cl,-1.706753006,0.1737949529427943,4,G5,110.971,1.9777,25.712999999999997,5.0,0.0,0.0,2.0,1.0,30.0,0.0,0.0,0.0,0.0,0.0,41.386064678201855,2.622415807990217,31.87430298092722,1,7742,training
-A-1348,2-methoxy-4-(methoxymethyl)phenol,"InChI=1S/C9H12O3/c1-11-6-7-3-4-8(10)9(5-7)12-2/h3-5,10H,6H2,1-2H3",USDDPDQEVLAOBO-UHFFFAOYSA-N,COCc1ccc(O)c(OC)c1,-1.8934476814,0.0,1,G1,168.19199999999998,1.5472,45.37180000000003,12.0,3.0,1.0,3.0,3.0,66.0,1.0,0.0,0.0,1.0,38.69,71.54755367389656,2.8886510104905314,257.95060242335626,1,7742,training
-A-1349,3-pentyloxan-4-yl acetate,"InChI=1S/C12H22O3/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13/h11-12H,3-9H2,1-2H3",VSRVCSJJKWDZSH-UHFFFAOYSA-N,CCCCCC1COCCC1OC(C)=O,-2.9987958883,0.0,1,G1,214.30499999999995,2.5349000000000004,58.62200000000005,15.0,3.0,0.0,3.0,5.0,88.0,0.0,1.0,1.0,1.0,35.53,92.13639569172052,2.3181849864239865,191.3062531800184,1,7742,training
-A-1350,"4-[(E)-2-phenyldiazen-1-yl]benzene-1,3-diamine","InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2",IWRVPXDHSLTIOC-UHFFFAOYSA-N,Nc1ccc(N=Nc2ccccc2)c(N)c1,-2.9976655605,0.0,1,G1,212.25600000000003,3.2664,65.88480000000003,16.0,4.0,2.0,4.0,2.0,80.0,2.0,0.0,0.0,2.0,76.75999999999999,93.6150565640755,2.242151986538292,505.682139382656,1,7742,training
-A-1351,2-tert-Butyl-4-methoxyphenol,"InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3",MRBKEAMVRSLQPH-UHFFFAOYSA-N,COc1ccc(O)c(c1)C(C)(C)C,-2.9274884417,0.0,1,G1,180.247,2.6983000000000006,53.35880000000004,13.0,2.0,1.0,2.0,1.0,72.0,1.0,0.0,0.0,1.0,29.46,79.16389267318289,3.191702676530764,297.4488554839453,1,7742,training
-A-1354,triethoxy(2-methylpropyl)silane,"InChI=1S/C10H24O3Si/c1-6-11-14(12-7-2,13-8-3)9-10(4)5/h10H,6-9H2,1-5H3",ALVYUZIFSCKIFP-UHFFFAOYSA-N,CCO[Si](CC(C)C)(OCC)OCC,-3.016846171,0.1959187048499999,2,G3,220.38499999999996,2.690800000000001,60.27700000000005,14.0,3.0,0.0,4.0,8.0,86.0,0.0,0.0,0.0,0.0,27.69,89.11533857802152,4.368125379625989,122.30925044911548,1,7742,training
-A-1355,"3,4-dihydroxy-5-nitrobenzaldehyde","InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H",BBFJODMCHICIAA-UHFFFAOYSA-N,Oc1cc(C=O)cc(c1O)[N+]([O-])=O,-1.937833911,0.0,1,G1,183.119,0.8184999999999998,41.81350000000001,13.0,5.0,2.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,100.67,72.19931056082916,3.408865923969361,373.3908055977192,1,7742,training
-A-1357,ethyl 2-methyl-2-phenylpropanoate,"InChI=1S/C12H16O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3",OFYSAFPKXXTYLU-UHFFFAOYSA-N,CCOC(=O)C(C)(C)c1ccccc1,-3.045838317,0.0,1,G1,192.258,2.5273000000000003,56.10100000000004,14.0,2.0,0.0,2.0,3.0,76.0,1.0,0.0,0.0,1.0,26.3,84.89612313542726,2.901578702413373,301.3575848525983,1,7742,training
-A-1360,4-methyl-2-nitroaniline,"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",DLURHXYXQYMPLT-UHFFFAOYSA-N,Cc1ccc(N)c(c1)[N+]([O-])=O,-1.860061225,0.0,1,G1,152.15300000000002,1.48542,42.24580000000001,11.0,3.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,69.16,63.789211653406085,3.232208870305491,296.4920897763861,1,7742,training
-A-1362,methyl benzoate,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",QPJVMBTYPHYUOC-UHFFFAOYSA-N,COC(=O)c1ccccc1,-1.8117983509,0.01910082455,2,G3,136.14999999999998,1.4732,37.781500000000015,10.0,2.0,0.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,26.3,59.43635467784082,2.8526279288191434,215.9590174505521,1,7742,training
-A-1363,"1,1-dimethoxyoctane","InChI=1S/C10H22O2/c1-4-5-6-7-8-9-10(11-2)12-3/h10H,4-9H2,1-3H3",BZOOCKAFKVYAOZ-UHFFFAOYSA-N,CCCCCCCC(OC)OC,-2.9180054187,0.0,1,G1,174.284,2.965800000000001,51.18200000000004,12.0,2.0,0.0,2.0,8.0,74.0,0.0,0.0,0.0,0.0,18.46,76.25082051641277,3.062399016717871,79.9077646698008,1,7742,training
-A-1364,"1,4,7,10-tetrazacyclododecane","InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2",QBPPRVHXOZRESW-UHFFFAOYSA-N,C1CNCCNCCNCCN1,-0.0310204156,0.0,1,G1,172.276,-1.6415999999999973,51.47880000000002,12.0,4.0,4.0,4.0,0.0,72.0,0.0,1.0,1.0,1.0,48.12,74.48746340950875,2.0000000000000004,54.03910001730775,1,7742,training
-A-1366,undec-10-enal,"InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2",OFHHDSQXFXLTKC-UHFFFAOYSA-N,C=CCCCCCCCCC=O,-3.8931862,0.0,1,G1,168.28,3.4921000000000024,53.197000000000045,12.0,1.0,0.0,1.0,9.0,70.0,0.0,0.0,0.0,0.0,17.07,75.86059123965516,2.8073211053704865,93.57174002125652,1,7742,training
-A-1367,"1-methyl 1,2,2,6,6-pentamethylpiperidin-4-yl decanedioate bis(1,2,2,6,6-pentamethylpiperidin-4-yl) decanedioate","InChI=1S/C30H56N2O4.C21H39NO4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24;1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h23-24H,11-22H2,1-10H3;17H,7-16H2,1-6H3",YHEPZZFDBQOSSN-UHFFFAOYSA-N,COC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C)C(C)(C)C1.CN2C(C)(C)CC(CC2(C)C)OC(=O)CCCCCCCCC(=O)OC3CC(C)(C)N(C)C(C)(C)C3,-4.6112212345,0.07088890205,2,G3,878.3339999999994,10.971199999999994,250.99299999999872,62.0,11.0,0.0,11.0,21.0,362.0,0.0,3.0,3.0,3.0,114.92000000000002,379.35446476941394,4.505127789894729e-07,1288.8030526746238,1,7742,training
-A-1370,2-[4-(2-methylpropyl)phenyl]propanoic acid,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)",HEFNNWSXXWATRW-UHFFFAOYSA-N,CC(C)Cc1ccc(cc1)C(C)C(O)=O,-3.992248354700001,0.3177508636342036,4,G5,206.285,3.073200000000001,61.03480000000004,15.0,1.0,1.0,2.0,4.0,82.0,1.0,0.0,0.0,1.0,37.3,90.941753772513,2.7590371332701524,324.89411900215663,1,7742,training
-A-1376,"N-ethyl-N'-isopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine","InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",RQVYBGPQFYCBGX-UHFFFAOYSA-N,CCNc1nc(NC(C)C)nc(SC)n1,-3.0470399572000004,0.016534655388147,3,G5,227.337,1.8456,64.53040000000003,15.0,6.0,2.0,6.0,5.0,84.0,1.0,0.0,0.0,1.0,62.73,94.50283414129746,2.89174703245098,315.37105540415854,1,7742,training
-A-1377,1-(3-methoxyphenyl)ethan-1-one,"InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3",BAYUSCHCCGXLAY-UHFFFAOYSA-N,COc1cccc(c1)C(C)=O,-1.8691073865,0.0721451988000001,2,G3,150.17699999999996,1.8978,42.99850000000002,11.0,2.0,0.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,26.3,65.80129679223744,3.0058892189147386,266.0201725709103,1,7742,training
-A-1381,1H-benzimidazole,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",HYZJCKYKOHLVJF-UHFFFAOYSA-N,[nH]1cnc2ccccc12,-1.769197233,0.0,1,G1,118.13899999999995,1.5629,36.09370000000001,9.0,1.0,1.0,2.0,0.0,44.0,2.0,0.0,0.0,2.0,28.68,52.54187605319297,2.954659790285104,280.8939367663436,1,7742,training
-A-1382,cyanuric acid,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)",ZFSLODLOARCGLH-UHFFFAOYSA-N,O=C1NC(=O)NC(=O)N1,-1.8076460763,0.2235177130121173,3,G5,129.075,-2.2485000000000004,28.3041,9.0,3.0,3.0,6.0,0.0,48.0,1.0,0.0,0.0,1.0,98.57999999999998,47.57491336246779,3.7180092596903305,276.8037297913861,1,7742,training
-A-1385,2-chloropyridine,InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H,OKDGRDCXVWSXDC-UHFFFAOYSA-N,Clc1ccccn1,-0.7541456686,0.0,1,G1,113.54699999999998,1.7349999999999997,29.247,7.0,1.0,0.0,2.0,0.0,36.0,1.0,0.0,0.0,1.0,12.89,46.95431732732515,3.0214653097240864,138.00750422530467,1,7742,training
-A-1387,"2,5-dichlorophenol","InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H",RANCECPPZPIPNO-UHFFFAOYSA-N,Oc1cc(Cl)ccc1Cl,-1.9111656018,0.0,1,G1,163.003,2.699,38.12680000000001,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,62.83216932545633,3.171678030440916,222.29788705001036,1,7742,training
-A-1388,dicopper(2+) ion disodium 2-[(E)-2-(2-oxido-5-sulfamoylphenyl)diazen-1-yl]-6-({5-oxido-6-[(E)-2-(2-oxido-5-sulfamoylphenyl)diazen-1-yl]-7-sulfonatonaphthalen-2-yl}amino)-3-sulfonatonaphthalen-1-olate,"InChI=1S/C32H25N7O14S4.2Cu.2Na/c33-54(44,45)19-3-7-25(40)23(13-19)36-38-29-27(56(48,49)50)11-15-9-17(1-5-21(15)31(29)42)35-18-2-6-22-16(10-18)12-28(57(51,52)53)30(32(22)43)39-37-24-14-20(55(34,46)47)4-8-26(24)41;;;;/h1-14,35,40-43H,(H2,33,44,45)(H2,34,46,47)(H,48,49,50)(H,51,52,53);;;;/q;2*+2;2*+1/p-6",OHHRMPATRJSFJN-UHFFFAOYSA-H,[Na+].[Na+].[Cu++].[Cu++].N[S](=O)(=O)c1ccc([O-])c(c1)N=Nc2c([O-])c3ccc(Nc4ccc5c([O-])c(N=Nc6cc(ccc6[O-])[S](N)(=O)=O)c(cc5c4)[S]([O-])(=O)=O)cc3cc2[S]([O-])(=O)=O,-2.7104892768,0.0,1,G1,1026.879,-4.0321999999999925,188.87149999999988,61.0,19.0,3.0,29.0,10.0,314.0,6.0,0.0,0.0,6.0,388.43,411.0630126713318,3.2033300209653697e-06,3023.763604454553,1,7742,training
-A-1390,"1,10-bis(2-ethylhexyl) decanedioate","InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3",VJHINFRRDQUWOJ-UHFFFAOYSA-N,CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,-3.3290743264,0.0,1,G1,426.6820000000002,7.626400000000009,125.46600000000012,30.0,4.0,0.0,4.0,21.0,178.0,0.0,0.0,0.0,0.0,52.60000000000001,186.41293854684608,3.555746631440125,369.8377762182996,1,7742,training
-A-1399,"2,2-bis({[(2-methylprop-2-enoyl)oxy]methyl})butyl 2-methylprop-2-enoate","InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3",OKKRPWIIYQTPQF-UHFFFAOYSA-N,CCC(COC(=O)C(C)=C)(COC(=O)C(C)=C)COC(=O)C(C)=C,-4.2262342969,0.0946328515499996,2,G3,338.40000000000003,2.740700000000001,90.04300000000003,24.0,6.0,0.0,6.0,10.0,134.0,0.0,0.0,0.0,0.0,78.9,142.6996598646711,5.106512542083464,469.6340396756941,1,7742,training
-A-1400,3-methyl-4-propan-2-ylphenol,"InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3",IJALWSVNUBBQRA-UHFFFAOYSA-N,CC(C)c1ccc(O)cc1C,-2.854511354,0.0,1,G1,150.22099999999995,2.824020000000001,46.93280000000003,11.0,1.0,1.0,1.0,1.0,60.0,1.0,0.0,0.0,1.0,20.23,67.6854053292794,3.092719758380193,251.0497317859833,1,7742,training
-A-1401,1-Isopropyl-2-methoxy-4-methylcyclohexane,"InChI=1S/C11H22O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h8-11H,5-7H2,1-4H3",JDGJLPHFRJNJMN-UHFFFAOYSA-N,COC1CC(C)CCC1C(C)C,-3.9301744515,0.0,1,G1,170.296,3.093600000000002,52.14000000000004,12.0,1.0,0.0,1.0,2.0,72.0,0.0,1.0,1.0,1.0,9.23,76.49638624777327,2.501180984372024,130.9658022036436,1,7742,training
-A-1405,(4Z)-cyclopentadec-4-en-1-one,"InChI=1S/C15H26O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h7,9H,1-6,8,10-14H2/b9-7-",JIYIHILAGIZIMD-CLFYSBASSA-N,O=C1CCCCCCCCCC\C=C/CC1,-4.8831871131,0.0,1,G1,222.372,4.806500000000004,69.55100000000004,16.0,1.0,0.0,1.0,0.0,92.0,0.0,0.0,1.0,1.0,17.07,100.31452854371236,2.2025318710991564,205.4804910444948,1,7742,training
-A-1407,ditolyl ether,"InChI=1S/C14H14O/c1-11-7-3-5-9-13(11)15-14-10-6-4-8-12(14)2/h3-10H,1-2H3",CYXMOAZSOPXQOD-UHFFFAOYSA-N,Cc1ccccc1Oc2ccccc2C,-4.8439277143,0.0,1,G1,198.265,4.095740000000003,62.43200000000004,15.0,1.0,0.0,1.0,2.0,76.0,2.0,0.0,0.0,2.0,9.23,90.33192678386108,2.3021843604815557,416.9008090804893,1,7742,training
-A-1409,1-(propan-2-yl)naphthalene; 2-(propan-2-yl)naphthalene,"InChI=1S/C13H14/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12/h3-10H,1-2H3",PMPBFICDXLLSRM-UHFFFAOYSA-N,CC(C)c1cccc2ccccc12,-4.7823935551,0.0,1,G1,170.25499999999997,3.9632000000000014,58.03700000000004,13.0,0.0,0.0,0.0,1.0,66.0,2.0,0.0,0.0,2.0,0.0,79.20789399442198,2.756733762067337,407.8127536956116,1,7742,training
-A-1411,4-methoxy-3-nitro-N-phenylbenzamide,"InChI=1S/C14H12N2O4/c1-20-13-8-7-10(9-12(13)16(18)19)14(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17)",YKOCPBMVMBUTAX-UHFFFAOYSA-N,COc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccccc2,-4.9878258088,0.0,1,G1,272.26,2.855700000000001,74.04360000000003,20.0,4.0,1.0,6.0,4.0,102.0,2.0,0.0,0.0,2.0,81.47,114.69628679001272,2.2656881588816344,640.8770925467024,1,7742,training
-A-1415,"1,3,5-triazinane-2,4,6-trione; 1,3,5-triazine-2,4,6-triamine","InChI=1S/C3H6N6.C3H3N3O3/c4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h(H6,4,5,6,7,8,9);(H3,4,5,6,7,8,9)",ZQKXQUJXLSSJCH-UHFFFAOYSA-N,Nc1nc(N)nc(N)n1.O=C2NC(=O)NC(=O)N2,-4.9755135023,0.2912932115216592,3,G5,255.19800000000004,-3.630300000000001,61.36829999999996,18.0,9.0,6.0,12.0,0.0,96.0,2.0,0.0,0.0,2.0,215.30999999999997,97.31645475593874,1.7999999759722224e-07,569.2044590572069,1,7742,training
-A-1417,trizinc(2+) ion diphosphate,"InChI=1S/2H3O4P.3Zn/c2*1-5(2,3)4;;;/h2*(H3,1,2,3,4);;;/q;;3*+2/p-6",LRXTYHSAJDENHV-UHFFFAOYSA-H,[Zn++].[Zn++].[Zn++].[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O,-5.1553472856,0.0,1,G1,386.1100000000001,-5.656700000000001,15.213,13.0,8.0,0.0,13.0,0.0,64.0,0.0,0.0,0.0,0.0,172.5,111.894748056783,-2.666666650625e-08,129.69862761618444,1,7742,training
-A-1418,1-(4-chlorophenyl)-2-nitrobenzene,InChI=1S/C12H8ClNO2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H,OMNWKPZIFZJANV-UHFFFAOYSA-N,[O-][N+](=O)c1ccccc1c2ccc(Cl)cc2,-4.9372094561,0.0,1,G1,233.654,3.915200000000002,63.54240000000003,16.0,2.0,0.0,4.0,2.0,80.0,2.0,0.0,0.0,2.0,43.14,97.44473927494246,2.5516750911466346,522.796899078386,1,7742,training
-A-1421,Molybdenum 2-ethylhexanoate,"InChI=1S/C8H16O2.Mo/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/p-1",VXIWJTFRRIZCQJ-UHFFFAOYSA-M,[Mo].CCCCC(CC)C([O-])=O,-3.4351686053,0.4131116101000003,2,G3,239.146,0.9502,38.313,11.0,2.0,0.0,3.0,5.0,66.0,0.0,0.0,0.0,0.0,40.13,82.63768977262689,0.0,104.26518047667868,1,7742,training
-A-1422,"5-chloro-2-(2,4-dichlorophenoxy)aniline","InChI=1S/C12H8Cl3NO/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H,16H2",SOOLDKUMSVNBIW-UHFFFAOYSA-N,Nc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,-5.0452642864,0.0,1,G1,288.56100000000004,5.021300000000001,72.40040000000002,17.0,2.0,1.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,35.25,113.8517319327256,2.3122378354877973,507.9421592432012,1,7742,training
-A-1423,dihexyl adipate,"InChI=1S/C18H34O4/c1-3-5-7-11-15-21-17(19)13-9-10-14-18(20)22-16-12-8-6-4-2/h3-16H2,1-2H3",HHECSPXBQJHZAF-UHFFFAOYSA-N,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,-5.082600348500001,0.0,1,G1,314.46600000000007,4.7938000000000045,88.67000000000007,22.0,4.0,0.0,4.0,15.0,130.0,0.0,0.0,0.0,0.0,52.60000000000001,135.49340163167324,3.320703845047446,248.2607212192848,1,7742,training
-A-1425,2-ethylhexyl 2-{[dibutyl({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)stannyl]sulfanyl}acetate,"InChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2",PRIUALOJYOZZOJ-UHFFFAOYSA-L,CCCCC(CC)COC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OCC(CC)CCCC,-5.3942867121,0.0,1,G1,639.597,9.014400000000004,158.6299999999997,35.0,6.0,0.0,7.0,24.0,208.0,0.0,0.0,0.0,0.0,52.60000000000001,226.91294281801868,4.94459908067551,487.0866677327061,1,7742,training
-A-1428,strontium 4-[(5-chloro-4-methyl-2-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate (1:1),"InChI=1S/C18H13ClN2O6S.Sr/c1-9-14(19)7-11(8-15(9)28(25,26)27)20-21-16-12-5-3-2-4-10(12)6-13(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2",FTMYMYGLEZHQOM-UHFFFAOYSA-L,[Sr++].Cc1c(Cl)cc(cc1[S](O)(=O)=O)N=Nc2c([O-])c(cc3ccccc23)C([O-])=O,-5.3065828462,0.6989700043,2,G2,506.4340000000003,2.5200200000000006,103.65810000000002,29.0,7.0,1.0,11.0,4.0,144.0,3.0,0.0,0.0,3.0,142.28,207.4167115567288,2.9999968670033558e-06,1260.9313009748632,1,7742,training
-A-1431,11-ethyl-5-methylpentadecanoic acid,"InChI=1S/C18H36O2/c1-4-6-13-17(5-2)14-9-7-8-11-16(3)12-10-15-18(19)20/h16-17H,4-15H2,1-3H3,(H,19,20)",DYGIZCLLGGJWQJ-UHFFFAOYSA-N,CCCCC(CC)CCCCCC(C)CCCC(O)=O,-5.0561178371,0.0,1,G1,284.4839999999999,6.044300000000006,87.04180000000008,20.0,1.0,1.0,2.0,14.0,120.0,0.0,0.0,0.0,0.0,37.3,125.8990228248117,3.428311044912142,225.4581119064012,1,7742,training
-A-1432,"3,7,11-trimethyldodec-1-yn-3-ol","InChI=1S/C15H28O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h1,13-14,16H,7-12H2,2-5H3",OWRXWSVBJIIORE-UHFFFAOYSA-N,CC(C)CCCC(C)CCCC(C)(O)C#C,-4.953059618999999,0.1593793813000004,2,G3,224.388,4.003300000000003,71.16080000000005,16.0,1.0,1.0,1.0,8.0,94.0,0.0,0.0,0.0,0.0,20.23,101.64189977343734,3.51698182519572,209.96506609616085,1,7742,training
-A-1440,"2,4,4-trimethylpent-1-ene","InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3",FXNDIJDIPNCZQJ-UHFFFAOYSA-N,CC(=C)CC(C)(C)C,-4.688326948,0.0,1,G1,112.216,2.9987000000000013,38.886,8.0,0.0,0.0,0.0,1.0,48.0,0.0,0.0,0.0,0.0,0.0,52.60424279642154,3.5512529243669317,82.70165766734145,1,7742,training
-A-1444,"N-phenylaniline; 2,4,4-trimethylpent-1-ene","InChI=1S/C12H11N.C8H16/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)6-8(3,4)5/h1-10,13H;1,6H2,2-5H3",NRBLRTXFXBXILY-UHFFFAOYSA-N,CC(=C)CC(C)(C)C.N(c1ccccc1)c2ccccc2,-5.0876626154,0.0788039267,2,G3,281.44300000000004,6.428900000000006,95.05270000000006,21.0,1.0,1.0,1.0,3.0,112.0,2.0,0.0,0.0,2.0,12.03,129.27412454568693,2.402884538194669e-07,483.2698019796367,1,7742,training
-A-1447,"2,5-bis(tert-butylperoxy)-2,5-dimethylhex-3-yne","InChI=1S/C16H30O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h1-10H3",ODBCKCWTWALFKM-UHFFFAOYSA-N,CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C,-5.1145685291000005,0.0,1,G1,286.412,4.040400000000004,79.78000000000006,20.0,4.0,0.0,4.0,4.0,118.0,0.0,0.0,0.0,0.0,36.92,123.52537968514204,4.5971346167827045,324.6538984391453,1,7742,training
-A-1448,2-butyloctanoic acid,"InChI=1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)",OARDBPIZDHVTCK-UHFFFAOYSA-N,CCCCCCC(CCCC)C(O)=O,-4.959305966700001,0.0,1,G1,200.322,3.847800000000002,59.40980000000005,14.0,1.0,1.0,2.0,9.0,84.0,0.0,0.0,0.0,0.0,37.3,87.70937013843204,3.569818821499124,143.25715550266412,1,7742,training
-A-1449,2-ethylhexyl 4-aminobenzoate,"InChI=1S/C15H23NO2/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12H,3-6,11,16H2,1-2H3",ZJQXUTDROPGVLH-UHFFFAOYSA-N,CCCCC(CC)COC(=O)c1ccc(N)cc1,-5.0543936585,0.0,1,G1,249.354,3.642000000000002,74.44290000000004,18.0,3.0,1.0,3.0,7.0,100.0,1.0,0.0,0.0,1.0,52.32,109.3308401756298,2.417004050753797,359.2612802868859,1,7742,training
-A-1450,calcium bis(12-hydroxyoctadecanoate),"InChI=1S/2C18H36O3.Ca/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*17,19H,2-16H2,1H3,(H,20,21);/q;;+2/p-2",RXPKHKBYUIHIGL-UHFFFAOYSA-L,[Ca++].CCCCCCC(O)CCCCCCCCCCC([O-])=O.CCCCCCC(O)CCCCCCCCCCC([O-])=O,-5.463097207000001,1.0008308422125929,13,G4,639.0280000000001,7.55640000000001,177.63959999999952,43.0,6.0,2.0,7.0,32.0,252.0,0.0,0.0,0.0,0.0,120.72,296.1338033893357,-7.27272683252069e-07,511.8587094651711,1,7742,training
-A-1451,calcium dioctadecanoate,"InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2",CJZGTCYPCWQAJB-UHFFFAOYSA-L,[Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O,-5.440787474,2.1916750755,2,G2,607.0300000000003,9.6148,174.85999999999953,41.0,4.0,0.0,5.0,32.0,240.0,0.0,0.0,0.0,0.0,80.25999999999999,286.5453358849438,-6.876190058793677e-07,453.9723145775002,1,7742,training
-A-1452,"butyl 4,4-bis(tert-butylperoxy)pentanoate","InChI=1S/C17H34O6/c1-9-10-13-19-14(18)11-12-17(8,22-20-15(2,3)4)23-21-16(5,6)7/h9-13H2,1-8H3",BXIQXYOPGBXIEM-UHFFFAOYSA-N,CCCCOC(=O)CCC(C)(OOC(C)(C)C)OOC(C)(C)C,-5.1898813447,0.0,1,G1,334.4530000000001,4.319500000000004,87.35200000000007,23.0,6.0,0.0,6.0,10.0,138.0,0.0,0.0,0.0,0.0,63.22000000000001,140.16616373723008,4.546749602306872,321.97320488009785,1,7742,training
-A-1453,"2,3-dichloro-1,4-naphthoquinone",InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,SVPKNMBRVBMTLB-UHFFFAOYSA-N,ClC1=C(Cl)C(=O)c2ccccc2C1=O,-5.0237764060000005,0.7936202710564273,4,G4,227.046,2.754800000000001,53.83500000000001,14.0,2.0,0.0,4.0,0.0,70.0,1.0,0.0,1.0,2.0,34.14,90.1253140452208,2.7318273616973707,431.7652718746631,1,7742,training
-A-1456,3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide,"InChI=1S/C18H15NO3.Na/c1-22-17-9-5-4-8-15(17)19-18(21)14-10-12-6-2-3-7-13(12)11-16(14)20;/h2-11,20H,1H3,(H,19,21);/q;+1/p-1",OXXQDUUQLWQUEX-UHFFFAOYSA-M,[Na+].COc1ccccc1NC(=O)c2cc3ccccc3cc2[O-],-5.1765101856,0.0,1,G1,315.30400000000003,0.1783000000000003,84.34120000000003,23.0,3.0,1.0,5.0,3.0,110.0,3.0,0.0,0.0,3.0,61.39,155.93260897415604,1.91999855226779e-06,848.5443514685765,1,7742,training
-A-1461,1-chloro-2-(trichloromethyl)benzene,"InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H",MFHPYLFZSCSNST-UHFFFAOYSA-N,Clc1ccccc1C(Cl)(Cl)Cl,-5.0439330965,0.0,1,G1,229.921,4.1667000000000005,50.689000000000014,11.0,0.0,0.0,4.0,0.0,60.0,1.0,0.0,0.0,1.0,0.0,85.00941014142025,3.1411091905317954,250.86264077829023,1,7742,training
-A-1462,decyl acetate,"InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3",NUPSHWCALHZGOV-UHFFFAOYSA-N,CCCCCCCCCCOC(C)=O,-4.9857583021,0.0,1,G1,200.322,3.6902000000000026,59.24300000000005,14.0,2.0,0.0,2.0,9.0,84.0,0.0,0.0,0.0,0.0,26.3,88.02868161574291,2.884064614706359,132.28341890015258,1,7742,training
-A-1464,2-{methyl[(nonafluorobutyl)sulfonyl]amino}ethyl acrylate,"InChI=1S/C10H10F9NO4S/c1-3-6(21)24-5-4-20(2)25(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17/h3H,1,4-5H2,2H3",KEMCLRGAIUJRAN-UHFFFAOYSA-N,CN(CCOC(=O)C=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,-5.3087460931,0.0,1,G1,411.242,2.4029000000000007,63.6018,25.0,4.0,0.0,15.0,8.0,148.0,0.0,0.0,0.0,0.0,63.68,134.61962254371994,5.6605655299897,614.3658740118415,1,7742,training
-A-1466,2-phenylhexanenitrile,"InChI=1S/C12H15N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3",OTERUZJEJFMEEB-UHFFFAOYSA-N,CCCCC(C#N)c1ccccc1,-3.6623544532,0.0,1,G1,173.259,3.4839800000000025,54.32100000000004,13.0,1.0,0.0,1.0,4.0,68.0,1.0,0.0,0.0,1.0,23.79,80.01363548734534,2.6330200426331443,270.92599275295936,1,7742,training
-A-1467,"1,1,1-TRICHLORO-2,2,2-TRIFLUOROETHANE","InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8",BOSAWIQFTJIYIS-UHFFFAOYSA-N,FC(F)(F)C(Cl)(Cl)Cl,-4.3331923932,0.0,1,G1,187.37500000000003,2.9189,26.345,8.0,0.0,0.0,6.0,0.0,50.0,0.0,0.0,0.0,0.0,0.0,58.51059803164989,4.020391543176799,67.50977500432694,1,7742,training
-A-1468,2-methyldodecan-1-ol,"InChI=1S/C13H28O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3",XUJLWPFSUCHPQL-UHFFFAOYSA-N,CC(C)CCCCCCCCCCO,-5.0007940326,0.3139804077348882,3,G5,200.366,4.145600000000004,63.47680000000006,14.0,1.0,1.0,1.0,10.0,86.0,0.0,0.0,0.0,0.0,20.23,89.9127901527849,2.8519171767291915,99.40868524464068,1,7742,training
-A-1470,N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide,"InChI=1S/C19H17NO3/c1-2-23-18-10-6-5-9-16(18)20-19(22)15-11-13-7-3-4-8-14(13)12-17(15)21/h3-12,21H,2H2,1H3,(H,20,22)",NXIGDUAONGBUKR-UHFFFAOYSA-N,CCOc1ccccc1NC(=O)c2cc3ccccc3cc2O,-5.1866018088,0.0,1,G1,307.34900000000005,4.196400000000003,91.17700000000004,23.0,3.0,2.0,4.0,4.0,116.0,3.0,0.0,0.0,3.0,58.56,133.88415146584074,1.9332943867817551,858.1125818400063,1,7742,training
-A-1473,diisopropyl sebacate,"InChI=1S/C16H30O4/c1-13(2)19-15(17)11-9-7-5-6-8-10-12-16(18)20-14(3)4/h13-14H,5-12H2,1-4H3",XFKBBSZEQRFVSL-UHFFFAOYSA-N,CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C,-5.1559612143,0.0,1,G1,286.412,4.010400000000003,79.39200000000007,20.0,4.0,0.0,4.0,11.0,118.0,0.0,0.0,0.0,0.0,52.60000000000001,122.76351740287996,3.2866148880817034,243.6504375329731,1,7742,training
-A-1474,hexyl 2-hydroxybenzoate,"InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3",DUKPKQFHJQGTGU-UHFFFAOYSA-N,CCCCCCOC(=O)c1ccccc1O,-5.0458782076,0.0,1,G1,222.284,3.129300000000002,62.53130000000005,16.0,3.0,1.0,3.0,6.0,88.0,1.0,0.0,0.0,1.0,46.53,96.0552990020199,2.3297758132802646,333.7045208125127,1,7742,training
-A-1475,"octadecane-1,12-diol","InChI=1S/C18H38O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h18-20H,2-17H2,1H3",KHLCTMQBMINUNT-UHFFFAOYSA-N,CCCCCCC(O)CCCCCCCCCCCO,-5.1560946306,0.1505149978499997,2,G3,286.4999999999999,5.211000000000006,88.02160000000008,20.0,2.0,2.0,2.0,16.0,122.0,0.0,0.0,0.0,0.0,40.46,126.53173447696396,3.071711360094435,170.80115738264186,1,7742,training
-A-1476,"tetrachlorocyclohexa-2,5-diene-1,4-dione",InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11,UGNWTBMOAKPKBL-UHFFFAOYSA-N,ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl,-5.0896861436,1.0484430718,2,G2,245.876,2.5166,47.478,12.0,2.0,0.0,6.0,0.0,64.0,0.0,0.0,1.0,1.0,34.14,87.71503348952906,3.3164522117132207,277.45724820935004,1,7742,training
-A-1478,potassium hexadecyl hydrogen phosphate,"InChI=1S/C16H35O4P.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H2,17,18,19);/q;+1/p-1",RMGVATURDVPNOZ-UHFFFAOYSA-M,[K+].CCCCCCCCCCCCCCCCO[P](O)([O-])=O,-3.2602593536,0.0148353353499999,2,G3,360.516,1.9489999999999983,86.08930000000007,22.0,3.0,1.0,6.0,16.0,128.0,0.0,0.0,0.0,0.0,69.59,179.38757084751526,0.0,258.5303609533574,1,7742,training
-A-1479,4-[(2-chloroethyl)(ethyl)amino]benzaldehyde,"InChI=1S/C11H14ClNO/c1-2-13(8-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,7-8H2,1H3",MFUFJCIFNHFEDW-UHFFFAOYSA-N,CCN(CCCl)c1ccc(C=O)cc1,-3.0334483747000003,0.0,1,G1,211.69200000000004,2.5642000000000005,60.43650000000003,14.0,2.0,0.0,3.0,5.0,76.0,1.0,0.0,0.0,1.0,20.31,89.48073568860883,2.7737802191828718,283.84393503173874,1,7742,training
-A-1481,3-methylbutyl propanoate,"InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3",XAOGXQMKWQFZEM-UHFFFAOYSA-N,CCC(=O)OCCC(C)C,-2.8700736410000003,0.0,1,G1,144.21399999999997,1.9857,40.705000000000005,10.0,2.0,0.0,2.0,4.0,60.0,0.0,0.0,0.0,0.0,26.3,62.568913158156434,3.11596431027222,97.43071362054202,1,7742,training
-A-1484,oct-1-en-3-ol,"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3",VSMOENVRRABVKN-UHFFFAOYSA-N,CCCCCC(O)C=C,-1.8219317146,0.0,1,G1,128.21499999999995,2.1136,40.3458,9.0,1.0,1.0,1.0,5.0,54.0,0.0,0.0,0.0,0.0,20.23,57.39847654861755,2.96362233860398,68.96788691072804,1,7742,training
-A-1489,4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol,"InChI=1S/C15H28O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h11-14,16-17H,3-10H2,1-2H3",CDBAMNGURPMUTG-UHFFFAOYSA-N,CC(C)(C1CCC(O)CC1)C2CCC(O)CC2,-3.0976097488,0.0,1,G1,240.38699999999997,3.1148000000000016,69.71060000000006,17.0,2.0,2.0,2.0,2.0,100.0,0.0,2.0,2.0,2.0,40.46,105.42524582671564,1.927589986255667,209.3063747104648,1,7742,training
-A-1490,"9-[2-(2-methoxyethoxy)ethoxy]-9-[3-(oxiran-2-ylmethoxy)propyl]-2,5,8,10,13,16-hexaoxa-9-silaheptadecane","InChI=1S/C21H44O11Si/c1-22-6-9-25-12-15-30-33(31-16-13-26-10-7-23-2,32-17-14-27-11-8-24-3)18-4-5-28-19-21-20-29-21/h21H,4-20H2,1-3H3",BAPRPWHVXHPSHD-UHFFFAOYSA-N,COCCOCCO[Si](CCCOCC1CO1)(OCCOCCOC)OCCOCCOC,1.5823133383,0.0,1,G1,500.65800000000047,0.7696000000000052,121.6780000000001,33.0,11.0,0.0,12.0,27.0,198.0,0.0,1.0,1.0,1.0,104.83000000000004,199.0322325189101,2.515397303134452,374.8781537925358,1,7742,training
-A-1494,disodium 6-hydroxy-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2-sulfonate,"InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,17H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-16+;;",TXVRKNUZLYFDTJ-DDVLFWKVSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1ccc(N\N=C2\C(=O)C=Cc3cc(ccc23)[S]([O-])(=O)=O)cc1,-1.3767469152,0.0,1,G1,452.3770000000002,-5.0850999999999935,93.0111,29.0,9.0,1.0,13.0,4.0,140.0,2.0,0.0,1.0,3.0,155.86,210.91374565268603,2.10249881994235e-06,1206.3294287940312,1,7742,training
-A-1495,"1-chloro-1,1-difluoroethane","InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3",BHNZEZWIUMJCGF-UHFFFAOYSA-N,CC(F)(F)Cl,-1.7233908536000002,0.0663127826499998,2,G3,100.495,1.8379,16.474,5.0,0.0,0.0,3.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,33.7385301749603,3.0237157840738176,23.11941547876375,1,7742,training
-A-1496,3-(methoxycarbonyl)-5-nitrobenzoic acid,"InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)",ZCRNIIJXDRYWDU-UHFFFAOYSA-N,COC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O,-2.0737299237,0.0,1,G1,225.156,1.0796,51.39520000000001,16.0,5.0,1.0,7.0,3.0,84.0,1.0,0.0,0.0,1.0,106.74,89.41002836697703,3.347986893150782,434.81705661543685,1,7742,training
-A-1497,difluoromethane,InChI=1S/CH2F2/c2-1-3/h1H2,RWRIWBAIICGTTQ-UHFFFAOYSA-N,FCF,-1.4374417919999998,0.1944147633123403,3,G5,52.023,0.8829,7.083,3.0,0.0,0.0,2.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,17.07032183368202,1.6329931618554523,2.754887502163468,1,7742,training
-A-1499,"magnesium(2+) ion bis(2,3-dinonylnaphthalene-1-sulfonate)","InChI=1S/2C28H44O3S.Mg/c2*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h2*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;;+2/p-2",QGEKBXUETMOETP-UHFFFAOYSA-L,[Mg++].CCCCCCCCCc1cc2ccccc2c(c1CCCCCCCCC)[S]([O-])(=O)=O.CCCCCCCCCc3cc4ccccc4c(c3CCCCCCCCC)[S]([O-])(=O)=O,-4.6744729174,0.0227917385,2,G3,943.7369999999994,16.279399999999963,276.3643999999994,65.0,6.0,0.0,9.0,34.0,360.0,4.0,0.0,0.0,4.0,114.39999999999998,413.5227414890158,4.3999997584377276e-07,1963.261094451492,1,7742,training
-A-1501,4-[4-(propan-2-yloxy)benzenesulfonyl]phenol,"InChI=1S/C15H16O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-11,16H,1-2H3",ZTILAOCGFRDHBH-UHFFFAOYSA-N,CC(C)Oc1ccc(cc1)[S](=O)(=O)c2ccc(O)cc2,-4.1714457851,0.0,1,G1,292.356,3.0122000000000018,75.76460000000004,20.0,4.0,1.0,5.0,4.0,106.0,2.0,0.0,0.0,2.0,63.60000000000001,118.11650103224032,2.321761172431244,670.8183822455389,1,7742,training
-A-1506,"3,5,5-trimethylhexyl acetate","InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3",DGKXDLCVQSQVBC-UHFFFAOYSA-N,CC(CCOC(C)=O)CC(C)(C)C,-3.9891678317,0.0,1,G1,186.295,3.0119000000000016,54.48600000000005,13.0,2.0,0.0,2.0,4.0,78.0,0.0,0.0,0.0,0.0,26.3,81.66373950134626,3.5176957405481564,155.96343903735325,1,7742,training
-A-1508,"benzene-1,4-dicarbonyl dichloride",InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,LXEJRKJRKIFVNY-UHFFFAOYSA-N,ClC(=O)c1ccc(cc1)C(Cl)=O,-4.0287937791,0.0513311709500001,2,G3,203.024,2.4446000000000003,46.80900000000001,12.0,2.0,0.0,4.0,2.0,62.0,1.0,0.0,0.0,1.0,34.14,79.09086400214105,3.0061498337295465,283.3346746591642,1,7742,training
-A-1509,oxolan-2-ylmethyl 2-methylprop-2-enoate,"InChI=1S/C9H14O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h8H,1,3-6H2,2H3",LCXXNKZQVOXMEH-UHFFFAOYSA-N,CC(=C)C(=O)OCC1CCCO1,-0.9524550039,0.0,1,G1,170.20799999999997,1.2847,44.74700000000002,12.0,3.0,0.0,3.0,3.0,68.0,0.0,1.0,1.0,1.0,35.53,72.35196631634645,2.157940844010577,180.21266925021752,1,7742,training
-A-1511,benzyl 2-methylprop-2-enoate,"InChI=1S/C11H12O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3",AOJOEFVRHOZDFN-UHFFFAOYSA-N,CC(=C)C(=O)OCc1ccccc1,-2.9682045412,0.0,1,G1,176.215,2.3059000000000003,51.05200000000003,13.0,2.0,0.0,2.0,3.0,68.0,1.0,0.0,0.0,1.0,26.3,77.8415779888464,2.442561320452449,301.12613448326965,1,7742,training
-A-1513,diethyl carbonate,"InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3",OIFBSDVPJOWBCH-UHFFFAOYSA-N,CCOC(=O)OCC,-0.7982097075,0.0,1,G1,118.132,1.1794,28.647999999999985,8.0,3.0,0.0,3.0,2.0,48.0,0.0,0.0,0.0,0.0,35.53,48.5876320444735,3.0551722039096187,62.07403392114697,1,7742,training
-A-1516,"2,4-dichloro-1-nitrobenzene",InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,QUIMTLZDMCNYGY-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(Cl)cc1Cl,-3.0091456414,0.952044704286756,3,G4,192.001,2.9016,43.11640000000001,11.0,2.0,0.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,43.14,72.6909112957601,3.1960696621259195,300.6337992264623,1,7742,training
-A-1518,octylphosphonic acid,"InChI=1S/C8H19O3P/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H2,9,10,11)",NJGCRMAPOWGWMW-UHFFFAOYSA-N,CCCCCCCC[P](O)(O)=O,-3.0148095518,1.86326786365,2,G2,194.211,2.5246000000000013,50.28710000000003,12.0,1.0,2.0,4.0,7.0,74.0,0.0,0.0,0.0,0.0,57.53,74.3452537493457,3.0623984211130764,141.23839910900193,1,7742,training
-A-1520,"4-chloro-2,5-dimethoxyaniline","InChI=1S/C8H10ClNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3",YGUFQYGSBVXPMC-UHFFFAOYSA-N,COc1cc(Cl)c(OC)cc1N,-3.0061212915,0.0,1,G1,187.626,1.9394,48.96840000000002,12.0,3.0,1.0,4.0,2.0,66.0,1.0,0.0,0.0,1.0,44.48,76.03153473119833,3.164874105084725,258.88150377072884,1,7742,training
-A-1523,3-methylbutyl butanoate,"InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3",PQLMXFQTAMDXIZ-UHFFFAOYSA-N,CCCC(=O)OCCC(C)C,-2.9328521233,0.0,1,G1,158.241,2.375800000000001,45.32200000000002,11.0,2.0,0.0,2.0,5.0,66.0,0.0,0.0,0.0,0.0,26.3,68.93385527255305,3.1727643828864744,108.13036060964237,1,7742,training
-A-1524,3-(cyclohexylamino)propane-1-sulfonic acid,"InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)",PJWWRFATQTVXHA-UHFFFAOYSA-N,O[S](=O)(=O)CCCNC1CCCCC1,-3.0802067631,0.0,1,G1,221.32199999999995,1.1865999999999997,55.90830000000004,14.0,3.0,2.0,5.0,5.0,84.0,0.0,1.0,1.0,1.0,66.39999999999999,85.83145498312186,2.029093273189151,244.7826815104895,1,7742,training
-A-1528,(2E)-2-(phenylmethylidene)heptanal,"InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-",HMKKIXGYKWDQSV-KAMYIIQDSA-N,CCCCC/C(C=O)=C/c1ccccc1,-3.0466584175,0.0,1,G1,202.297,3.8492000000000033,64.62500000000004,15.0,1.0,0.0,1.0,6.0,80.0,1.0,0.0,0.0,1.0,17.07,91.82285910252936,2.5762090172546523,311.3704021779951,1,7742,training
-A-1532,1-bromo-3-chloropropane,InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2,MFESCIUQSIBMSM-UHFFFAOYSA-N,ClCCCBr,-1.9401514115,0.4510267627788163,3,G5,157.438,2.0102,29.130999999999997,5.0,0.0,0.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,0.0,45.6399490891458,2.19060968716425,14.364527976600282,1,7742,training
-A-1533,"2,2,2-trichloroethane-1,1-diol","InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H",RNFNDJAIBTYOQL-UHFFFAOYSA-N,OC(O)C(Cl)(Cl)Cl,1.0371672978,0.4751856403021686,6,G5,165.403,0.6672999999999998,28.5156,7.0,2.0,2.0,5.0,0.0,44.0,0.0,0.0,0.0,0.0,40.46,55.602459327263205,3.541196965079901,56.44547197387445,1,7742,training
-A-1534,"disodium (5E)-5-[2-(2-methoxy-5-methyl-4-sulfonatophenyl)hydrazin-1-ylidene]-6-oxo-5,6-dihydronaphthalene-2-sulfonate","InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-18+;;",POXPUHKJGLHZEM-VIPPSAFOSA-L,[Na+].[Na+].COc1cc(c(C)cc1N\N=C2\C(=O)C=Cc3cc(ccc23)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.4405855136,0.04357508785,2,G3,496.4300000000002,-4.768079999999992,104.3001,32.0,10.0,1.0,14.0,5.0,158.0,2.0,0.0,1.0,3.0,165.08999999999995,228.7571751109861,2.559998350601092e-06,1336.9886313690663,1,7742,training
-A-1538,5-hydroxyisophthalic acid,"InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)",QNVNLUSHGRBCLO-UHFFFAOYSA-N,OC(=O)c1cc(O)cc(c1)C(O)=O,-2.005111367,0.2384443164999998,2,G3,182.131,0.7886,42.025400000000005,13.0,3.0,3.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,94.83,72.86703280496575,3.263407613099897,336.54717755428595,1,7742,training
-A-1539,"disodium 2,2'-ethene-1,2-diylbis{5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate}","InChI=1S/C40H40N12O8S2.2Na/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52;;/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/b12-11+;;",VUJGKADZTYCLIL-YHPRVSEPSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)ccc1/C=C/c5ccc(Nc6nc(Nc7ccccc7)nc(n6)N8CCOCC8)cc5[S]([O-])(=O)=O,-2.710838239,0.0117405478999998,2,G3,924.9339999999996,-1.3091999999999886,229.4711999999996,64.0,20.0,4.0,24.0,14.0,320.0,6.0,2.0,2.0,8.0,264.8,413.01319563957713,3.4007054750541453e-06,2616.4738051662584,1,7742,training
-A-1540,"1,6-bis(propan-2-yl) hexanedioate","InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3",ZDQWESQEGGJUCH-UHFFFAOYSA-N,CC(C)OC(=O)CCCCC(=O)OC(C)C,-3.1070289759,0.0,1,G1,230.304,2.45,60.92400000000005,16.0,4.0,0.0,4.0,7.0,94.0,0.0,0.0,0.0,0.0,52.60000000000001,97.30374894529352,3.457671280304928,197.05865002596164,1,7742,training
-A-1541,"2,2,5-trimethyl-5-pentylcyclopentanone","InChI=1S/C13H24O/c1-5-6-7-8-13(4)10-9-12(2,3)11(13)14/h5-10H2,1-4H3",PUKWIVZFEZFVAT-UHFFFAOYSA-N,CCCCCC1(C)CCC(C)(C)C1=O,-4.0165337106,0.0,1,G1,196.334,3.962100000000003,60.27100000000005,14.0,1.0,0.0,1.0,4.0,82.0,0.0,1.0,1.0,1.0,17.07,88.2742473471034,2.545870557311077,217.27545260758777,1,7742,training
-A-1542,cyclododecanol,"InChI=1S/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2",SFVWPXMPRCIVOK-UHFFFAOYSA-N,OC1CCCCCCCCCCC1,-3.9891177261,0.1627990935500001,2,G3,184.32299999999995,3.652000000000003,56.79380000000005,13.0,1.0,1.0,1.0,0.0,78.0,0.0,1.0,1.0,1.0,20.23,82.54201688485905,2.1079581635972864,99.69210414479322,1,7742,training
-A-1543,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol","InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2",GRJRKPMIRMSBNK-UHFFFAOYSA-N,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,-4.2870640225,0.0,1,G1,364.101,4.107600000000001,42.49280000000001,22.0,1.0,1.0,14.0,6.0,134.0,0.0,0.0,0.0,0.0,20.23,112.24003981884286,6.112592581333274,395.3344952915719,1,7742,training
-A-1544,"bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate","InChI=1S/C28H52N2O4/c1-25(2)17-29-18-26(3,4)23(25)33-21(31)15-13-11-9-10-12-14-16-22(32)34-24-27(5,6)19-30-20-28(24,7)8/h23-24,29-30H,9-20H2,1-8H3",RWMYPXKVMUFMKS-UHFFFAOYSA-N,CC1(C)CNCC(C)(C)C1OC(=O)CCCCCCCCC(=O)OC2C(C)(C)CNCC2(C)C,-4.4077469895,0.0,1,G1,480.7340000000003,5.242000000000004,137.5594,34.0,6.0,2.0,6.0,11.0,198.0,0.0,2.0,2.0,2.0,76.66,208.2308848357969,1.5706657102257011,593.893594219697,1,7742,training
-A-1545,"1,1,5-trimethylhept-6-en-1-yl acetate","InChI=1S/C12H22O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6,10H,1,7-9H2,2-5H3",BEARMGATPGLSKG-UHFFFAOYSA-N,CC(CCCC(C)(C)OC(C)=O)C=C,-4.0301641261,0.0,1,G1,198.306,3.320500000000002,59.057000000000045,14.0,2.0,0.0,2.0,6.0,82.0,0.0,0.0,0.0,0.0,26.3,87.33907858355862,3.752160171335592,194.49841012019365,1,7742,training
-A-1547,"1,2-bis(2-methylpropyl) cyclohexane-1,2-dicarboxylate","InChI=1S/C16H28O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h11-14H,5-10H2,1-4H3",QUKHPBOCBWDYMW-UHFFFAOYSA-N,CC(C)COC(=O)C1CCCCC1C(=O)OCC(C)C,-4.1912351395,0.0,1,G1,284.396,3.191200000000002,77.04200000000006,20.0,4.0,0.0,4.0,6.0,116.0,0.0,1.0,1.0,1.0,52.60000000000001,121.75768624935073,2.563737388196326,290.43856189774726,1,7742,training
-A-1549,"3,3,5-trimethylcyclohexyl prop-2-enoate","InChI=1S/C12H20O2/c1-5-11(13)14-10-6-9(2)7-12(3,4)8-10/h5,9-10H,1,6-8H2,2-4H3",ZMTBGVBNTHTBEC-UHFFFAOYSA-N,CC1CC(CC(C)(C)C1)OC(=O)C=C,-4.0304470853,0.0,1,G1,196.29,2.930400000000001,56.87300000000004,14.0,2.0,0.0,2.0,2.0,80.0,0.0,1.0,1.0,1.0,26.3,86.3332474300294,2.535133450602644,230.4762283888888,1,7742,training
-A-1550,cyclohexyl(phenyl)methanone,"InChI=1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2",BMFYCFSWWDXEPB-UHFFFAOYSA-N,O=C(C1CCCCC1)c2ccccc2,-4.014709734599999,0.0,1,G1,188.27000000000004,3.449600000000002,57.34750000000004,14.0,1.0,0.0,1.0,2.0,74.0,1.0,1.0,1.0,2.0,17.07,85.14168886678777,2.074474019699133,296.271418525418,1,7742,training
-A-1553,"tris(1,3-dichloropropan-2-yl) phosphate","InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2",ASLWPAWFJZFCKF-UHFFFAOYSA-N,ClCC(CCl)O[P](=O)(OC(CCl)CCl)OC(CCl)CCl,-4.3767049743,0.20629026745,2,G3,430.907,4.682900000000003,86.54550000000003,20.0,4.0,0.0,11.0,12.0,122.0,0.0,0.0,0.0,0.0,44.760000000000005,148.36863166728816,4.947205147936471,242.8173499961941,1,7742,training
-A-1554,"1,2,3-trichlorobenzene",InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H,RELMFMZEBKVZJC-UHFFFAOYSA-N,Clc1cccc(Cl)c1Cl,-4.003482074,0.1164760529598173,5,G5,181.449,3.6468000000000007,41.47200000000001,9.0,0.0,0.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,68.34120180014197,3.2478347337367026,199.2929995478469,1,7742,training
-A-1555,calcium bis(3-nitro-4-{[2-oxo-1-(phenylcarbamoyl)propyl]diazenyl}benzenesulfonate),"InChI=1S/2C16H14N4O7S.Ca/c2*1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24;/h2*2-9,15H,1H3,(H,17,22)(H,25,26,27);/q;;+2/p-2",VWDVUHHOWAILLC-UHFFFAOYSA-L,[Ca++].CC(=O)C(N=Nc1ccc(cc1[N+]([O-])=O)[S]([O-])(=O)=O)C(=O)Nc2ccccc2.CC(=O)C(N=Nc3ccc(cc3[N+]([O-])=O)[S]([O-])(=O)=O)C(=O)Nc4ccccc4,-4.6745621224,0.0,1,G1,850.8140000000001,3.977000000000002,195.9865999999997,57.0,18.0,2.0,25.0,14.0,292.0,4.0,0.0,0.0,4.0,342.4599999999999,351.8464137230654,3.866666500781616e-07,2282.0976093878785,1,7742,training
-A-1556,"methyl 2,4-dihydroxy-3,6-dimethylbenzoate","InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3",UUQHKWMIDYRWHH-UHFFFAOYSA-N,COC(=O)c1c(C)cc(O)c(C)c1O,-4.037430925,0.0,1,G1,196.202,1.5012399999999997,50.585100000000025,14.0,4.0,2.0,4.0,1.0,76.0,1.0,0.0,0.0,1.0,66.76,81.75470641102606,3.437213165629622,382.19865512206513,1,7742,training
-A-1559,4-(4-amino-3-chlorophenyl)-2-chloroaniline dihydrochloride,"InChI=1S/C12H10Cl2N2.2ClH/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;;/h1-6H,15-16H2;2*1H",BXAONUZFBUNTQR-UHFFFAOYSA-N,[H+].[H+].[Cl-].[Cl-].Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2,-3.2628695302,0.0,1,G1,326.0540000000001,-1.9421999999999984,72.94680000000001,18.0,2.0,2.0,6.0,1.0,98.0,2.0,0.0,0.0,2.0,52.04,131.05059441743964,-7.224999286000071e-07,503.4756859718063,1,7742,training
-A-1564,"1,4-dimethoxy-2-nitrobenzene","InChI=1S/C8H9NO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3",UPTOWXNJLZJTGD-UHFFFAOYSA-N,COc1ccc(OC)c(c1)[N+]([O-])=O,-3.0173250803,0.0496874598500001,2,G3,183.163,1.612,46.200400000000016,13.0,4.0,0.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,61.6,75.04135352980374,3.175529228703851,323.9201072839529,1,7742,training
-A-1565,3-iodoprop-2-yn-1-yl N-butylcarbamate,"InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)",WYVVKGNFXHOCQV-UHFFFAOYSA-N,CCCCNC(=O)OCC#CI,-3.2033373628,0.0142537994084229,3,G5,281.093,1.9086,56.054700000000025,12.0,2.0,1.0,4.0,4.0,68.0,0.0,0.0,0.0,0.0,38.33,86.3798388546674,3.2547207620095517,183.2322192588714,1,7742,training
-A-1570,"5-amino-6-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one","InChI=1S/C8H9N3O/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3,(H2,10,11,12)",ZCXIPVIGYBHUTQ-UHFFFAOYSA-N,Cc1cc2NC(=O)Nc2cc1N,-1.9771384819,0.12791662345,2,G3,163.18,0.74682,48.0688,12.0,2.0,3.0,4.0,0.0,62.0,2.0,0.0,0.0,2.0,74.67,68.40823096464607,2.915474885978318,438.4988967851898,1,7742,training
-A-1576,2-(tert-butylperoxy)-2-methylpropane,"InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3",LSXWFXONGKSEMY-UHFFFAOYSA-N,CC(C)(C)OOC(C)(C)C,-2.9320403696,0.1164798152000001,2,G3,146.23,2.531600000000001,41.67600000000001,10.0,2.0,0.0,2.0,1.0,62.0,0.0,0.0,0.0,0.0,18.46,63.45023160335785,3.563001750182873,80.80566875783265,1,7742,training
-A-1577,ethyl 3-phenylacrylate,"InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+",KBEBGUQPQBELIU-CMDGGOBGSA-N,CCOC(=O)\C=C\c1ccccc1,-3.0130467638,0.0087233818999998,2,G3,176.215,2.2629,52.10900000000003,13.0,2.0,0.0,2.0,3.0,68.0,1.0,0.0,0.0,1.0,26.3,77.8415779888464,2.538214333042918,288.21840549259923,1,7742,training
-A-1578,"sodium 2-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-5-methylbenzene-1-sulfonate","InChI=1S/C21H15NO6S.Na/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;/h2-10,22-23H,1H3,(H,26,27,28);/q;+1/p-1",GTKIEPUIFBBXJQ-UHFFFAOYSA-M,[Na+].Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)c(c1)[S]([O-])(=O)=O,-2.4023932811,0.3837560668000001,2,G3,431.4010000000002,0.1277200000000001,103.83870000000005,30.0,7.0,2.0,9.0,3.0,146.0,3.0,0.0,1.0,4.0,123.6,194.34376248992984,2.559997189869837e-06,1317.0670432644094,1,7742,training
-A-1579,"2,3-dihydro-1,2-benzothiazol-3-one","InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)",DMSMPAJRVJJAGA-UHFFFAOYSA-N,O=C1NSc2ccccc12,-1.9472895459,0.2350130610292352,12,G5,151.18999999999997,1.5896,42.445700000000016,10.0,2.0,1.0,3.0,0.0,50.0,2.0,0.0,0.0,2.0,32.86,61.27569099157935,3.070614737543394,400.8983534112405,1,7742,training
-A-1588,"1,1-dimethylpropyl 2-(ethylperoxy)hexanoate","InChI=1S/C13H26O3/c1-6-9-10-11(7-2)12(14)15-16-13(4,5)8-3/h11H,6-10H2,1-5H3",IFXDUNDBQDXPQZ-UHFFFAOYSA-N,CCCCC(CC)C(=O)OOC(C)(C)CC,-4.116871778,0.0,1,G1,230.348,3.8662000000000023,64.85300000000005,16.0,3.0,0.0,3.0,8.0,96.0,0.0,0.0,0.0,0.0,35.53,99.43646427538464,4.014652518464185,199.35438738204337,1,7742,training
-A-1591,"1,1-dimethoxycyclododecane","InChI=1S/C14H28O2/c1-15-14(16-2)12-10-8-6-4-3-5-7-9-11-13-14/h3-13H2,1-2H3",XXNCXSHVDVCRKB-UHFFFAOYSA-N,COC1(CCCCCCCCCCC1)OC,-4.125654351600001,0.0,1,G1,228.37599999999995,4.280200000000004,67.53600000000006,16.0,2.0,0.0,2.0,2.0,96.0,0.0,1.0,1.0,1.0,18.46,100.70475782047,2.4083973495952407,150.11827660204978,1,7742,training
-A-1599,"5-[(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)disulfanyl]-2,3-dihydro-1,3,4-thiadiazole-2-thione","InChI=1S/C4H2N4S6/c9-1-5-7-3(11-1)13-14-4-8-6-2(10)12-4/h(H,5,9)(H,6,10)",DJCISYVIXPWVHY-UHFFFAOYSA-N,S=C1NN=C(SSC2=NNC(=S)S2)S1,-3.2522133148,0.0,1,G1,298.49,3.51418,66.3114,14.0,8.0,2.0,10.0,3.0,74.0,2.0,0.0,0.0,2.0,57.36,104.94846555846937,2.009003670325101,469.6690510777121,1,7742,training
-A-1600,nonan-2-one,"InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3",VKCYHJWLYTUGCC-UHFFFAOYSA-N,CCCCCCCC(C)=O,-2.9303113789,0.1733287191999999,2,G3,142.242,2.935900000000002,44.057000000000016,10.0,1.0,0.0,1.0,6.0,60.0,0.0,0.0,0.0,0.0,17.07,63.82031004304618,2.8385891218139165,86.72905595320057,1,7742,training
-A-1601,"1-methyl-2,4-dinitrobenzene; 2-methyl-1,3-dinitrobenzene","InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",RMBFBMJGBANMMK-UHFFFAOYSA-N,Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,-3.040285322,0.1114341643368585,3,G5,182.135,1.8114200000000005,44.487800000000014,13.0,4.0,0.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,86.28,73.10229667889317,3.267052212361692,374.7553335743196,1,7742,training
-A-1602,"Phosphorodithioic acid, mixed O,O-bis(iso-Bu and pentyl) esters, zinc salts","InChI=1S/2C8H19O2PS2.Zn/c2*1-7(2)5-9-11(12,13)10-6-8(3)4;/h2*7-8H,5-6H2,1-4H3,(H,12,13);/q;;+2/p-2",CFGBPGNQMWYJPH-UHFFFAOYSA-L,[Zn++].CC(C)CO[P]([S-])(=S)OCC(C)C.CC(C)CO[P]([S-])(=S)OCC(C)C,-2.5192483347,0.0,1,G1,548.0660000000003,6.203500000000007,126.46000000000006,27.0,8.0,0.0,11.0,12.0,160.0,0.0,0.0,0.0,0.0,36.92,200.9505411211122,-4.114285596428574e-07,380.1362101494027,1,7742,training
-A-1606,4-[(3-hydroxypropyl)amino]-3-nitrophenol,"InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2",VTXBLQLZQLHDIL-UHFFFAOYSA-N,OCCCNc1ccc(O)cc1[N+]([O-])=O,-2.1105897103,0.0251641387999999,2,G3,212.205,1.0946999999999996,54.95370000000002,15.0,5.0,3.0,6.0,5.0,82.0,1.0,0.0,0.0,1.0,95.63,86.31753487318664,2.812006596448641,353.9656228228465,1,7742,training
-A-1611,"8-[(4-amino-3-nitrophenyl)diazenyl]-7-hydroxy-N,N,N-trimethylnaphthalen-2-aminium chloride","InChI=1S/C19H19N5O3.ClH/c1-24(2,3)14-7-4-12-5-9-18(25)19(15(12)11-14)22-21-13-6-8-16(20)17(10-13)23(26)27;/h4-11H,1-3H3,(H2-,20,21,22,25);1H",CMPPYVDBIJWGCB-UHFFFAOYSA-N,[Cl-].C[N+](C)(C)c1ccc2C=CC(=O)C(=N/Nc3ccc(N)c(c3)[N+]([O-])=O)\c2c1,-1.3972424196000002,0.0,1,G1,401.85400000000016,-0.2101999999999963,107.71750000000004,28.0,6.0,2.0,9.0,4.0,146.0,2.0,0.0,1.0,3.0,110.62,168.0402655592313,2.803330300661709e-06,1009.1140699157552,1,7742,training
-A-1612,"1,2-xylene","InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",CTQNGGLPUBDAKN-UHFFFAOYSA-N,Cc1ccccc1C,-2.8191677601,0.0321733662692313,5,G5,106.168,2.30344,35.916,8.0,0.0,0.0,0.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,50.16128734829018,3.134861511345448,156.14811391899892,1,7742,training
-A-1614,"1,4-xylene","InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",URLKBWYHVLBVBO-UHFFFAOYSA-N,Cc1ccc(C)cc1,-2.8191677601,0.0321733662692313,5,G5,106.168,2.30344,35.916,8.0,0.0,0.0,0.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,50.16128734829017,3.0324555320336755,138.89811391899892,1,7742,training
-A-1619,2-phenylethyl 2-methylpropanoate,"InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3",JDQVBGQWADMTAM-UHFFFAOYSA-N,CC(C)C(=O)OCCc1ccccc1,-3.0797644375,0.0391084439849002,3,G5,192.258,2.4283,55.94300000000004,14.0,2.0,0.0,2.0,4.0,76.0,1.0,0.0,0.0,1.0,26.3,84.89612313542726,2.2575072289904474,277.63302033025855,1,7742,training
-A-1623,"N,N-dimethyldecan-1-amine","InChI=1S/C12H27N/c1-4-5-6-7-8-9-10-11-12-13(2)3/h4-12H2,1-3H3",YWWNNLPSZSEZNZ-UHFFFAOYSA-N,CCCCCCCCCCN(C)C,-4.0452878346,0.1950336928,2,G3,185.355,3.6887000000000025,61.16400000000006,13.0,1.0,0.0,1.0,9.0,80.0,0.0,0.0,0.0,0.0,3.24,84.51344795639562,2.8354061560854147,89.12526634448808,1,7742,training
-A-1624,ethyl 3-[(diisopropoxyphosphorothioyl)sulfanyl]propanoate,"InChI=1S/C11H23O4PS2/c1-6-13-11(12)7-8-18-16(17,14-9(2)3)15-10(4)5/h9-10H,6-8H2,1-5H3",PMWHATAFABINDH-UHFFFAOYSA-N,CCOC(=O)CCS[P](=S)(OC(C)C)OC(C)C,-4.2747784981,0.0,1,G1,314.40900000000005,3.7473000000000023,80.43500000000006,18.0,6.0,0.0,7.0,9.0,108.0,0.0,0.0,0.0,0.0,44.760000000000005,119.05578245392948,4.247063580992732,280.7677999383505,1,7742,training
-A-1627,2-methyloctane-2-thiol,"InChI=1S/C9H20S/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3",MPBLPZLNKKGCGP-UHFFFAOYSA-N,CCCCCCC(C)(C)S,-3.9901601094,0.194517551296195,3,G5,160.326,3.6652000000000022,51.82400000000004,10.0,1.0,1.0,1.0,5.0,62.0,0.0,0.0,0.0,0.0,0.0,70.81385460640415,3.0437584089734577,71.28767654158642,1,7742,training
-A-1628,"3,7-dimethyloct-6-en-1-yl formate","InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3",DZNVIZQPWLDQHI-UHFFFAOYSA-N,CC(CCOC=O)CCC=C(C)C,-4.0559608323,0.0,1,G1,184.279,2.9320000000000013,54.46200000000004,13.0,2.0,0.0,2.0,7.0,76.0,0.0,0.0,0.0,0.0,26.3,80.97413646916202,3.3431482385923896,157.47321404168017,1,7742,training
-A-1629,O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate,"InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3",QYMMJNLHFKGANY-UHFFFAOYSA-N,CCCS[P](=O)(OCC)Oc1ccc(Br)cc1Cl,-4.365622838,0.1201660776499999,2,G3,373.636,5.7691000000000034,81.76150000000004,18.0,4.0,0.0,7.0,7.0,102.0,1.0,0.0,0.0,1.0,35.53,124.9886530478484,2.8510032626884056,444.2965436360365,1,7742,training
-A-1630,zinc bis(dinonylnaphthalenesulphonate),"InChI=1S/2C28H44O3S.Zn/c2*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h2*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;;+2/p-2",COGHWIKGZJHSAG-UHFFFAOYSA-L,[Zn++].CCCCCCCCCc1cc2ccccc2c(c1CCCCCCCCC)[S]([O-])(=O)=O.CCCCCCCCCc3cc4ccccc4c(c3CCCCCCCCC)[S]([O-])(=O)=O,-4.7884242194,0.0348872210429197,3,G5,984.8219999999992,16.657699999999966,270.61039999999923,65.0,6.0,0.0,9.0,34.0,360.0,4.0,0.0,0.0,4.0,114.39999999999998,410.1361737234844,4.3999997584377276e-07,1963.261094451492,1,7742,training
-A-1634,2-methyldecanal,"InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-11(2)10-12/h10-11H,3-9H2,1-2H3",LBICMZLDYMBIGA-UHFFFAOYSA-N,CCCCCCCCC(C)C=O,-4.0270844645,0.24742501085,2,G3,170.296,3.5720000000000027,53.22100000000004,12.0,1.0,0.0,1.0,8.0,72.0,0.0,0.0,0.0,0.0,17.07,76.5501942718394,2.947948425070748,99.17723487531202,1,7742,training
-A-1635,"dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate","InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3",MHKKFFHWMKEBDW-UHFFFAOYSA-N,COC(=O)C1CC(=O)C(CC1=O)C(=O)OC,-4.1541956574,0.0,1,G1,228.2,-0.5032000000000003,50.26000000000002,16.0,6.0,0.0,6.0,2.0,88.0,0.0,1.0,1.0,1.0,86.74000000000001,91.89107776305862,2.783822919621312,311.2184172518226,1,7742,training
-A-1636,2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methyloxirane,"InChI=1S/C15H16O2.C3H5ClO.C3H6O/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;4-1-3-2-5-3;1-3-2-4-3/h3-10,16-17H,1-2H3;3H,1-2H2;3H,2H2,1H3",ZAZDSNWVKSFFLI-UHFFFAOYSA-N,CC1CO1.CC(C)(c2ccc(O)cc2)c3ccc(O)cc3.ClCC4CO4,-4.3744000378,0.0,1,G1,378.8960000000001,4.452800000000004,104.21560000000004,26.0,4.0,2.0,5.0,3.0,142.0,2.0,2.0,2.0,4.0,65.52,159.89180054541794,2.1779219846567635e-07,611.9153622026989,1,7742,training
-A-1639,"(2R,3R,4S,5R)-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol","InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)",UGQMRVRMYYASKQ-UHFFFAOYSA-N,OCC1OC(C(O)C1O)n2cnc3C(=O)N=CNc23,-1.2298486435,0.0,1,G1,268.22900000000004,-2.2688999999999995,61.158100000000026,19.0,8.0,4.0,9.0,2.0,102.0,2.0,1.0,1.0,3.0,133.49,105.66779150627382,2.0600493624191287,652.6525847705161,1,7742,training
-A-1640,"2,3,6-trimethylphenol","InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3",QQOMQLYQAXGHSU-UHFFFAOYSA-N,Cc1ccc(C)c(O)c1C,-1.9355008883,0.0231843712999999,2,G3,136.194,2.3174600000000005,42.31780000000001,10.0,1.0,1.0,1.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,61.32046321488279,3.3421538077705124,224.150333363576,1,7742,training
-A-1643,"1,3-xylene","InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",IVSZLXZYQVIEFR-UHFFFAOYSA-N,Cc1cccc(C)c1,-2.8328690378,0.0751812379635976,6,G5,106.168,2.30344,35.916,8.0,0.0,0.0,0.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,50.16128734829017,3.077660437970554,159.89811391899892,1,7742,training
-A-1646,2-octanamidoacetic acid,"InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)",SAVLIIGUQOSOEP-UHFFFAOYSA-N,CCCCCCCC(=O)NCC(O)=O,-2.1115375925,0.0,1,G1,201.266,1.5477,54.02150000000003,14.0,2.0,2.0,4.0,8.0,82.0,0.0,0.0,0.0,0.0,66.4,84.69087019329064,3.2247663403096944,180.20592425326385,1,7742,training
-A-1647,"(1,5,5-trimethyl-6-bicyclo[2.2.1]heptanyl) acetate","InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3",JUWUWIGZUVEFQB-UHFFFAOYSA-N,CC(=O)OC1C(C)(C)C2CCC1(C)C2,-3.8745968837,0.0,1,G1,196.28999999999996,2.7643000000000013,54.78300000000005,14.0,2.0,0.0,2.0,1.0,80.0,0.0,2.0,2.0,2.0,26.3,86.01701930868443,2.251543469814042,264.740407033215,1,7742,training
-A-1650,(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclohexylacetic acid,"InChI=1S/C16H21NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m0/s1",CUSYTUPJAYLNFQ-AWEZNQCLSA-N,OC(=O)[C@@H](NC(=O)OCc1ccccc1)C2CCCCC2,-3.2854336032,0.0,1,G1,291.3470000000001,2.9463000000000017,77.76150000000004,21.0,3.0,2.0,5.0,5.0,114.0,1.0,1.0,1.0,2.0,75.63000000000001,123.85567847533233,1.8442813404765876,468.4251372952477,1,7742,training
-A-1652,methyl oct-2-ynoate,"InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3",FRLZQXRXIKQFNS-UHFFFAOYSA-N,CCCCCC#CC(=O)OC,-3.0091327736,0.0,1,G1,154.20899999999995,1.7431,43.93400000000002,11.0,2.0,0.0,2.0,3.0,62.0,0.0,0.0,0.0,0.0,26.3,67.93308066441232,3.3233795465551847,162.13688408103357,1,7742,training
-A-1662,"1,2-dimethyl-3-nitrobenzene","InChI=1S/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3",FVHAWXWFPBPFOS-UHFFFAOYSA-N,Cc1cccc(c1C)[N+]([O-])=O,-3.0033599893000003,0.0539526986999998,2,G3,151.165,2.21164,42.57040000000002,11.0,2.0,0.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,43.14,64.81426307078998,3.273580821537543,294.14357423078934,1,7742,training
-A-1665,phenyl 2-hydroxybenzoate,"InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H",ZQBAKBUEJOMQEX-UHFFFAOYSA-N,Oc1ccccc1C(=O)Oc2ccccc2,-3.1547687559,0.0,1,G1,214.22,2.6114000000000006,59.50730000000002,16.0,3.0,1.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,46.53,92.92274052170428,2.186811345762867,491.5407101547642,1,7742,training
-A-1668,"3,7-dimethyloct-6-en-1-yl acetate","InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3",JOZKFWLRHCDGJA-UHFFFAOYSA-N,CC(CCOC(C)=O)CCC=C(C)C,-4.095938730199999,0.0,1,G1,198.30599999999995,3.3221000000000025,59.07900000000004,14.0,2.0,0.0,2.0,6.0,82.0,0.0,0.0,0.0,0.0,26.3,87.33907858355862,3.411265110824837,190.49841012019365,1,7742,training
-A-1669,"3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene","InChI=1S/C6H3F9/c1-2-3(7,8)4(9,10)5(11,12)6(13,14)15/h2H,1H2",GVEUEBXMTMZVSD-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C,-4.1979376007,0.0,1,G1,246.072,3.6406,31.092999999999996,15.0,0.0,0.0,9.0,3.0,90.0,0.0,0.0,0.0,0.0,0.0,77.36417719396447,5.4745447748931415,247.8184090293204,1,7742,training
-A-1670,2-phenylethyl 2-phenylacetate,"InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2",ZOZIRNMDEZKZHM-UHFFFAOYSA-N,O=C(Cc1ccccc1)OCCc2ccccc2,-4.1887477927,0.0752065440500002,2,G3,240.302,3.015000000000001,71.25100000000005,18.0,2.0,0.0,2.0,5.0,92.0,2.0,0.0,0.0,2.0,26.3,107.2233331126981,1.7257772363989228,476.9648515208871,1,7742,training
-A-1672,"2-({2,2-bis[(prop-2-enoyloxy)methyl]butoxy}methyl)-2-[(prop-2-enoyloxy)methyl]butyl prop-2-enoate","InChI=1S/C24H34O9/c1-7-19(25)30-15-23(11-5,16-31-20(26)8-2)13-29-14-24(12-6,17-32-21(27)9-3)18-33-22(28)10-4/h7-10H,1-4,11-18H2,5-6H3",XRMBQHTWUBGQDN-UHFFFAOYSA-N,CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,-4.4927855243,0.0,1,G1,466.5270000000003,2.712600000000001,120.89100000000008,33.0,9.0,0.0,9.0,18.0,184.0,0.0,0.0,0.0,0.0,114.43,194.588322077924,5.504374787969021,615.4465360912125,1,7742,training
-A-1674,"(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl triacrylate","InChI=1S/C18H21N3O9/c1-4-13(22)28-10-7-19-16(25)20(8-11-29-14(23)5-2)18(27)21(17(19)26)9-12-30-15(24)6-3/h4-6H,1-3,7-12H2",YIJYFLXQHDOQGW-UHFFFAOYSA-N,C=CC(=O)OCCN1C(=O)N(CCOC(=O)C=C)C(=O)N(CCOC(=O)C=C)C1=O,-2.4514194624,0.0,1,G1,423.3780000000002,-1.640699999999996,102.69000000000004,30.0,12.0,0.0,12.0,12.0,162.0,1.0,0.0,0.0,1.0,144.9,169.43535243030206,3.238800859505443,854.3785361965668,1,7742,training
-A-1676,"Octanoic acid, ester with 1,2,3-propanetriol","InChI=1S/C8H16O2.C3H8O3/c1-2-3-4-5-6-7-8(9)10;4-1-3(6)2-5/h2-7H2,1H3,(H,9,10);3-6H,1-2H2",SQABAALQCGKFFO-UHFFFAOYSA-N,CCCCCCCC(O)=O.OCC(O)CO,-3.2000007811,0.0,1,G1,236.308,0.7633999999999999,61.19020000000005,16.0,4.0,4.0,5.0,8.0,98.0,0.0,0.0,0.0,0.0,97.99,96.73296043415267,0.0,145.3103483230645,1,7742,training
-A-1677,4-isopropylbenzonitrile,"InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3",YFDJCWXBKWRDPW-UHFFFAOYSA-N,CC(C)c1ccc(cc1)C#N,-2.9887953027,0.0,1,G1,145.20499999999996,2.681680000000001,45.24600000000003,11.0,1.0,0.0,1.0,1.0,56.0,1.0,0.0,0.0,1.0,23.79,67.2837512585521,2.938904553897646,263.91940577975225,1,7742,training
-A-1678,"1,2-bis(prop-2-en-1-yl) benzene-1,2-dicarboxylate","InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2",QUDWYFHPNIMBFC-UHFFFAOYSA-N,C=CCOC(=O)c1ccccc1C(=O)OCC=C,-3.2211356868000003,0.2862505989156169,4,G5,246.26199999999997,2.3722000000000003,67.40100000000002,18.0,4.0,0.0,4.0,6.0,94.0,1.0,0.0,0.0,1.0,52.60000000000001,105.52186862940262,2.907709957142368,419.6167252520633,1,7742,training
-A-1679,"1,3-diphenylguanidine","InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)",OWRCNXZUPFZXOS-UHFFFAOYSA-N,NC(Nc1ccccc1)=Nc2ccccc2,-2.1575163863,1.067788037075677,8,G4,211.268,2.744900000000001,67.78910000000002,16.0,1.0,2.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,50.41,94.6385148064385,2.0909283750699563,463.0510842985347,1,7742,training
-A-1680,2-methylpropane-2-thiol,"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3",WMXCDAVJEZZYLT-UHFFFAOYSA-N,CC(C)(C)S,-1.7878458675,0.0,1,G1,90.191,1.7147,28.738999999999987,5.0,1.0,1.0,1.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,38.9891440344211,3.0237157840738176,19.11941547876375,1,7742,training
-A-1685,"3,3,5-trimethylcyclohexanol","InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3",BRRVXFOKWJKTGG-UHFFFAOYSA-N,CC1CC(O)CC(C)(C)C1,-1.9916598479,0.0469522514499999,2,G3,142.24199999999996,2.1935,42.80280000000001,10.0,1.0,1.0,1.0,0.0,60.0,0.0,1.0,1.0,1.0,20.23,63.44719054166919,2.509938883631114,105.89667380414838,1,7742,training
-A-1686,"N,N-dimethylaniline","InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",JLTDJTHDQAWBAV-UHFFFAOYSA-N,CN(C)c1ccccc1,-1.9220736974,0.0410933781,2,G3,121.18299999999996,1.7526,40.76900000000002,9.0,1.0,0.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,3.24,55.92112101849355,2.848234050597751,167.1823264341432,1,7742,training
-A-1687,"1-chloro-2,5-dimethoxy-4-nitrobenzene","InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3",ORLPGMKKCAEWOW-UHFFFAOYSA-N,COc1cc(c(OC)cc1Cl)[N+]([O-])=O,-3.1793123652999995,0.0,1,G1,217.608,2.2654000000000005,51.21040000000001,14.0,4.0,0.0,6.0,3.0,76.0,1.0,0.0,0.0,1.0,61.6,85.3446197566854,3.3196563058007738,366.60406633371366,1,7742,training
-A-1690,(2E)-3-phenylprop-2-enal,InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+,KJPRLNWUNMBNBZ-QPJJXVBHSA-N,O=C/C=C/c1ccccc1,-1.9688182578,0.1188252760161906,3,G5,132.16199999999998,1.8987,41.54000000000002,10.0,1.0,0.0,1.0,2.0,50.0,1.0,0.0,0.0,1.0,17.07,59.998148530546295,2.7587670006154434,223.7433990600969,1,7742,training
-A-1692,"1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide","InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3",DSRUAYIFDCHEEV-UHFFFAOYSA-N,CN(CCO)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,-3.4036850425,0.0,1,G1,357.1939999999999,1.666,49.53160000000001,21.0,3.0,1.0,14.0,6.0,128.0,0.0,0.0,0.0,0.0,57.61,111.73356565535975,6.016497113809933,472.2231763445618,1,7742,training
-A-1694,N-(4-hydroxyphenyl)acetamide,"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",RZVAJINKPMORJF-UHFFFAOYSA-N,CC(=O)Nc1ccc(O)cc1,-1.0333232127,0.0793162856566452,3,G5,151.165,1.3505999999999998,42.41050000000002,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,49.33,64.66690538413799,2.7362980721056545,253.2994975838911,1,7742,training
-A-1699,(e)-But-2-enedioate,"InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1-;",PMVSDNDAUGGCCE-ODZAUARKSA-L,[Fe++].[O-]C(=O)\C=C/C([O-])=O,-2.0840678994,0.0,1,G1,169.90099999999995,-2.9601,19.154,9.0,4.0,0.0,5.0,2.0,50.0,0.0,0.0,0.0,0.0,80.25999999999999,61.65160631553543,0.0,123.50306161549236,1,7742,training
-A-1701,2-methyl-4-nitroaniline,"InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3",XTTIQGSLJBWVIV-UHFFFAOYSA-N,Cc1cc(ccc1N)[N+]([O-])=O,-3.0361524841,0.0,1,G1,152.153,1.48542,42.24580000000001,11.0,3.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,69.16,63.789211653406085,3.1515496683060507,296.4920897763861,1,7742,training
-A-1702,nonan-1-ol,"InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3",ZWRUINPWMLAQRD-UHFFFAOYSA-N,CCCCCCCCCO,-3.0130118711,0.4352204596411788,4,G5,144.258,2.7293000000000016,45.078800000000015,10.0,1.0,1.0,1.0,7.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519843,2.6476048489438337,44.68995593589281,1,7742,training
-A-1703,"dipropyl cyclohexane-1,2-dicarboxylate","InChI=1S/C14H24O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h11-12H,3-10H2,1-2H3",AGEFUZCBLJQXIA-UHFFFAOYSA-N,CCCOC(=O)C1CCCCC1C(=O)OCCC,-3.2626917327,0.0,1,G1,256.34199999999987,2.699200000000001,67.94800000000005,18.0,4.0,0.0,4.0,6.0,104.0,0.0,1.0,1.0,1.0,52.60000000000001,109.02780202055752,2.552620702925421,246.96755675238103,1,7742,training
-A-1704,"2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid","InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)",KGZUHYIHYBDNLC-UHFFFAOYSA-N,Cc1ccc2nc(sc2c1[S](O)(=O)=O)c3ccc(N)cc3,-4.3324994616,0.0,1,G1,320.39500000000004,3.10062,84.02000000000001,21.0,5.0,2.0,7.0,2.0,108.0,3.0,0.0,0.0,3.0,93.28,125.36364193010417,2.2791319755010497,928.7575660365774,1,7742,training
-A-1705,"1,4-dioxacycloheptadecane-5,17-dione",InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2,XRHCAGNSDHCHFJ-UHFFFAOYSA-N,O=C1CCCCCCCCCCCC(=O)OCCO1,-4.2616951793,0.1677679630832992,4,G5,270.3689999999999,3.377500000000002,72.70500000000006,19.0,4.0,0.0,4.0,0.0,110.0,0.0,1.0,1.0,1.0,52.60000000000001,115.39274413495416,2.216244891666003,236.8711889381276,1,7742,training
-A-1707,5-chloro-2-(4-chlorophenoxy)phenol,"InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H",BYNQFCJOHGOKSS-UHFFFAOYSA-N,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2,-4.2393931239,0.1188718714048985,3,G5,255.1,4.491300000000002,64.64280000000002,16.0,2.0,1.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,29.46,103.00280876102724,2.233817117740491,494.8719889797813,1,7742,training
-A-1708,"(3E)-3,7-dimethylocta-1,3,6-triene","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+",IHPKGUQCSIINRJ-CSKARUKUSA-N,CC(C)=CC\C=C(/C)C=C,-3.9729302572,0.0,1,G1,136.23799999999997,3.4750000000000023,48.00200000000003,10.0,0.0,0.0,0.0,3.0,56.0,0.0,0.0,0.0,0.0,0.0,63.95492096084625,3.735272764128649,154.8771237954945,1,7742,training
-A-1710,"tert-butyl 3,5,5-trimethylhexaneperoxoate","InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3",VSJBBIJIXZVVLQ-UHFFFAOYSA-N,CC(CC(=O)OOC(C)(C)C)CC(C)(C)C,-4.2100961015,0.0,1,G1,230.34799999999996,3.722100000000003,64.78300000000006,16.0,3.0,0.0,3.0,4.0,96.0,0.0,0.0,0.0,0.0,35.53,99.43646427538464,3.8824280862669087,220.31265564208465,1,7742,training
-A-1712,"N~2~-(4,6-diamino-1,3,5-triazin-2-yl)-1,3,5-triazine-2,4,6-triamine","InChI=1S/C6H9N11/c7-1-11-2(8)14-5(13-1)17-6-15-3(9)12-4(10)16-6/h(H9,7,8,9,10,11,12,13,14,15,16,17)",YZEZMSPGIPTEBA-UHFFFAOYSA-N,Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1,-4.2253369782,0.2623664101963551,5,G5,235.215,-1.871000000000001,60.58629999999997,17.0,11.0,5.0,11.0,2.0,88.0,2.0,0.0,0.0,2.0,193.45,94.71581018289892,2.305198639989204,461.6530739446814,1,7742,training
-A-1713,butyl 2-({[(2-butoxy-2-oxoethyl)sulfanyl]methyl}sulfanyl)acetate,"InChI=1S/C13H24O4S2/c1-3-5-7-16-12(14)9-18-11-19-10-13(15)17-8-6-4-2/h3-11H2,1-2H3",QCWRDNFBMVSDEY-UHFFFAOYSA-N,CCCCOC(=O)CSCSCC(=O)OCCCC,-4.3430778582,0.0,1,G1,308.4650000000001,3.096900000000001,81.51700000000005,19.0,6.0,0.0,6.0,12.0,112.0,0.0,0.0,0.0,0.0,52.60000000000001,123.91491111042065,3.29301947433518,222.79771590833016,1,7742,training
-A-1715,methylcyclohexane,"InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",UAEPNZWRGJTJPN-UHFFFAOYSA-N,CC1CCCCC1,-3.8459348013,0.0289674006499998,2,G3,98.189,2.5866000000000007,32.24899999999998,7.0,0.0,0.0,0.0,0.0,42.0,0.0,1.0,1.0,1.0,0.0,45.92307256067996,2.1229179499593664,42.0,1,7742,training
-A-1716,2-phenylpropane-2-peroxol,"InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3",YQHLDYVWEZKEOX-UHFFFAOYSA-N,CC(C)(OO)c1ccccc1,-1.0393798776,0.0,1,G1,152.19299999999998,2.4113000000000007,43.18180000000002,11.0,2.0,1.0,2.0,2.0,60.0,1.0,0.0,0.0,1.0,29.46,66.36330376012798,2.9284445313943723,216.26415929370796,1,7742,training
-A-1720,dimethyl carbonate,InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3,IEJIGPNLZYLLBP-UHFFFAOYSA-N,COC(=O)OC,0.1852603514,0.04015783425,2,G3,90.078,0.3992,19.413999999999994,6.0,3.0,0.0,3.0,0.0,36.0,0.0,0.0,0.0,0.0,35.53,35.8577478156803,2.9881608821342693,44.0,1,7742,training
-A-1723,cyclohexyl 2-methylprop-2-enoate,"InChI=1S/C10H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h9H,1,3-7H2,2H3",OIWOHHBRDFKZNC-UHFFFAOYSA-N,CC(=C)C(=O)OC1CCCCC1,-3.0885648226,0.0067512352,2,G3,168.23599999999996,2.438400000000001,47.779000000000025,12.0,2.0,0.0,2.0,2.0,68.0,0.0,1.0,1.0,1.0,26.3,73.60336320123619,2.291009334754761,178.27760081648816,1,7742,training
-A-1726,2-phenylethyl propanoate,"InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3",HVGZQCSMLUDISR-UHFFFAOYSA-N,CCC(=O)OCCc1ccccc1,-3.1174443354,0.0,1,G1,178.23100000000002,2.1823,51.39600000000004,13.0,2.0,0.0,2.0,4.0,70.0,1.0,0.0,0.0,1.0,26.3,78.53118102103066,2.2413765431693933,254.05260581186823,1,7742,training
-A-1727,benzyl butanoate,"InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3",VONGZNXBKCOUHB-UHFFFAOYSA-N,CCCC(=O)OCc1ccccc1,-3.1174443354,0.1583435492,2,G3,178.231,2.5299000000000005,51.14600000000004,13.0,2.0,0.0,2.0,4.0,70.0,1.0,0.0,0.0,1.0,26.3,78.53118102103066,2.310042822879905,254.05260581186823,1,7742,training
-A-1728,2-amino-5-acetamidobenzene-1-sulfonic acid,"InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)",PHRVJZNHPVJYOM-UHFFFAOYSA-N,CC(=O)Nc1ccc(N)c(c1)[S](O)(=O)=O,-1.2318564393,0.0,1,G1,230.245,0.4739,54.97270000000001,15.0,4.0,3.0,7.0,2.0,82.0,1.0,0.0,0.0,1.0,109.49,86.84119833899531,3.231502193499952,495.3631752810376,1,7742,training
-A-1729,(aminooxy)sulfonic acid,"InChI=1S/H3NO4S/c1-5-6(2,3)4/h1H2,(H,2,3,4)",DQPBABKTKYNPMH-UHFFFAOYSA-N,NO[S](O)(=O)=O,0.0752827195,0.0,1,G1,113.09399999999998,-1.3204999999999996,16.821,6.0,4.0,2.0,6.0,1.0,38.0,0.0,0.0,0.0,0.0,89.62,34.61942322552916,3.850621638983669,109.50977500432694,1,7742,training
-A-1730,(3Z)-hex-3-en-1-yl methyl carbonate,"InChI=1S/C8H14O3/c1-3-4-5-6-7-11-8(9)10-2/h4-5H,3,6-7H2,1-2H3/b5-4+",BLOXMGXSDAAJGX-SNAWJCMRSA-N,CC/C=C/CCOC(=O)OC,-3.0698306477,0.0,1,G1,158.197,2.1257,42.405000000000015,11.0,3.0,0.0,3.0,4.0,64.0,0.0,0.0,0.0,0.0,35.53,66.99285535547907,3.1387848595791468,129.2988603028468,1,7742,training
-A-1735,"2,4-dimethyl-1-nitrobenzene","InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3",BBUPBICWUURTNP-UHFFFAOYSA-N,Cc1ccc(c(C)c1)[N+]([O-])=O,-3.0555996074,0.0,1,G1,151.165,2.21164,42.57040000000002,11.0,2.0,0.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,43.14,64.81426307078998,3.1960696621259204,294.1435742307894,1,7742,training
-A-1736,"2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid","InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)",ZZUQWNYNSKJLPI-UHFFFAOYSA-N,OC(=O)CSc1sc2ccccc2n1,-3.2288979848,0.0,1,G1,225.294,2.4730000000000008,57.97980000000002,14.0,4.0,1.0,5.0,3.0,72.0,2.0,0.0,0.0,2.0,50.19,88.78182900898841,2.224690446790446,433.5348231638525,1,7742,training
-A-1740,3-(4-tert-butylphenyl)propanal,"InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3",FZJUFJKVIYFBSY-UHFFFAOYSA-N,CC(C)(C)c1ccc(CCC=O)cc1,-3.1588329057,0.0,1,G1,190.286,3.1156000000000024,59.52700000000005,14.0,1.0,0.0,1.0,3.0,76.0,1.0,0.0,0.0,1.0,17.07,86.147520020317,2.7334971039769465,290.0067560189276,1,7742,training
-A-1741,"3,5-dinitrobenzoic acid","InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",VYWYYJYRVSBHJQ-UHFFFAOYSA-N,OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,-2.2076497234,0.0057248616999998,2,G3,212.117,1.2011999999999998,46.7101,15.0,5.0,1.0,8.0,3.0,78.0,1.0,0.0,0.0,1.0,123.58,82.05805253113294,3.387380075453351,375.7865269397283,1,7742,training
-A-1744,aminothiourea,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",BRWIZMBXBAOCCF-UHFFFAOYSA-N,NNC(N)=S,-0.8457609068,0.0569716761499999,2,G3,91.139,-1.3067000000000002,24.10850000000001,5.0,2.0,3.0,4.0,0.0,30.0,0.0,0.0,0.0,0.0,64.07,35.29781087290288,2.847378923087672,42.1577218810798,1,7742,training
-A-1747,2-methyl-2-[(2-methylbutan-2-yl)peroxy]butane,"InChI=1S/C10H22O2/c1-7-9(3,4)11-12-10(5,6)8-2/h7-8H2,1-6H3",JJRDRFZYKKFYMO-UHFFFAOYSA-N,CCC(C)(C)OOC(C)(C)CC,-4.1004353388,0.0,1,G1,174.2839999999999,3.3118000000000016,50.91000000000003,12.0,2.0,0.0,2.0,5.0,74.0,0.0,0.0,0.0,0.0,18.46,76.18011583215107,3.820913091355932,111.80026905978023,1,7742,training
-A-1749,"2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate","InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3",OMVSWZDEEGIJJI-UHFFFAOYSA-N,CC(C)C(OC(=O)C(C)C)C(C)(C)COC(=O)C(C)C,-4.333139569,0.0,1,G1,286.412,3.4356000000000027,79.13400000000006,20.0,4.0,0.0,4.0,7.0,118.0,0.0,0.0,0.0,0.0,52.6,122.76351740287993,4.79440813789917,329.3685737754052,1,7742,training
-A-1750,4-(propan-2-yl)cyclohexyl propanoate,"InChI=1S/C12H22O2/c1-4-12(13)14-11-7-5-10(6-8-11)9(2)3/h9-11H,4-8H2,1-3H3",FFEOEKMMMQFWBO-UHFFFAOYSA-N,CCC(=O)OC1CCC(CC1)C(C)C,-4.1734842136,0.0,1,G1,198.30599999999995,3.1544000000000016,56.96700000000005,14.0,2.0,0.0,2.0,3.0,82.0,0.0,1.0,1.0,1.0,26.3,87.02285046221364,2.2517550201186687,178.7607506568605,1,7742,training
-A-1751,trimethoxy(octyl)silane,"InChI=1S/C11H26O3Si/c1-5-6-7-8-9-10-11-15(12-2,13-3)14-4/h5-11H2,1-4H3",NMEPHPOFYLLFTK-UHFFFAOYSA-N,CCCCCCCC[Si](OC)(OC)OC,-4.2461281993,0.0,1,G1,234.412,3.2250000000000014,64.96400000000006,15.0,3.0,0.0,4.0,10.0,92.0,0.0,0.0,0.0,0.0,27.69,95.48028069241816,3.5369683994703074,129.53006112046364,1,7742,training
-A-1759,"ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate","InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",WBFXQKNQVZMOSQ-UHFFFAOYSA-N,CCOC(=O)C1=NN(C(=O)C1)c2ccccc2,-3.2553454425,0.0,1,G1,232.239,1.3424,62.61300000000003,17.0,4.0,0.0,5.0,3.0,88.0,1.0,0.0,1.0,2.0,58.97,98.67710625824029,2.203521434699209,467.8989022073321,1,7742,training
-A-1762,oct-7-enal,"InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2,8H,1,3-7H2",LIINGNMKNRSOGW-UHFFFAOYSA-N,C=CCCCCCC=O,-1.9972521926,0.0,1,G1,126.19899999999998,2.3218000000000005,39.346,9.0,1.0,0.0,1.0,6.0,52.0,0.0,0.0,0.0,0.0,17.07,56.76576489646532,2.7360228770128336,66.63682062300136,1,7742,training
-A-1764,diphenylacetic acid,"InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)",PYHXGXCGESYPCW-UHFFFAOYSA-N,OC(=O)C(c1ccccc1)c2ccccc2,-3.2230398856,0.0,1,G1,212.248,2.903100000000001,62.36280000000004,16.0,1.0,1.0,2.0,3.0,80.0,2.0,0.0,0.0,2.0,37.3,94.174137406594,2.4372651795739144,423.1087192277259,1,7742,training
-A-1769,isopropyl chlorocarbonate,"InChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3",IVRIRQXJSNCSPQ-UHFFFAOYSA-N,CC(C)OC(Cl)=O,-0.9882911293,0.0,1,G1,122.551,1.7702,27.469999999999988,7.0,2.0,0.0,3.0,1.0,42.0,0.0,0.0,0.0,0.0,26.3,47.41241092745169,3.126006652390634,70.09004635215048,1,7742,training
-A-1770,sodium 2-hydroxybenzoate,"InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1",ABBQHOQBGMUPJH-UHFFFAOYSA-M,[Na+].Oc1ccccc1C([O-])=O,-0.1074921693999999,0.4524047572444348,4,G5,160.10399999999996,-3.240299999999998,32.43729999999999,11.0,3.0,1.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,60.36,85.95973446104132,9.999998370000272e-07,259.6175282804537,1,7742,training
-A-1772,1-phenylvinyl acetate,"InChI=1S/C10H10O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-7H,1H2,2H3",HWCUCNKPBMGSSC-UHFFFAOYSA-N,CC(=O)OC(=C)c1ccccc1,-2.1135953878,0.0,1,G1,162.18800000000002,2.2204,47.242000000000026,12.0,2.0,0.0,2.0,2.0,62.0,1.0,0.0,0.0,1.0,26.3,71.47663587444978,2.725078186491341,287.9667060215555,1,7742,training
-A-1773,"ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate","InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3",GSIXJEIRJVOUFB-UHFFFAOYSA-N,CCOC(=O)CC1(C)OCC(C)O1,-2.1798872233,0.0,1,G1,188.223,1.0911,46.15400000000003,13.0,4.0,0.0,4.0,3.0,76.0,0.0,1.0,1.0,1.0,44.760000000000005,78.15511457803758,2.3870375489290803,192.0537230795613,1,7742,training
-A-1775,"1,3-dichlorobenzene",InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H,ZPQOPVIELGIULI-UHFFFAOYSA-N,Clc1cccc(Cl)c1,-3.0721598007,0.0337374274553604,3,G5,147.004,2.993400000000001,36.46200000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,58.03793557326031,3.077660437970554,166.38833891467198,1,7742,training
-A-1776,2-(2-methylphenyl)ethanol,"InChI=1S/C9H12O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,10H,6-7H2,1H3",RUGISKODRCWQNE-UHFFFAOYSA-N,Cc1ccccc1CCO,-1.042878011,0.0,1,G1,136.19400000000002,1.52982,41.968800000000016,10.0,1.0,1.0,1.0,2.0,54.0,1.0,0.0,0.0,1.0,20.23,61.32046321488279,2.811180917188401,205.6381691811921,1,7742,training
-A-1779,"4-chlorobenzene-1,3-diol","InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H",JQVAPEJNIZULEK-UHFFFAOYSA-N,Oc1ccc(Cl)c(O)c1,-1.070567643,0.9361642785820036,3,G4,144.55700000000002,1.7512,34.781600000000005,9.0,2.0,2.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,40.46,57.32313685077066,3.171678030440916,222.29788705001036,1,7742,training
-A-1781,4-(propan-2-yl)cyclohexan-1-ol,"InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3",DKKRDMLKVSKFMJ-UHFFFAOYSA-N,CC(C)C1CCC(O)CC1,-2.0680942751,0.0,1,G1,142.24199999999996,2.1935,42.80280000000001,10.0,1.0,1.0,1.0,1.0,60.0,0.0,1.0,1.0,1.0,20.23,63.44719054166919,2.259902596224093,90.90138860756122,1,7742,training
-A-1782,"1,2-dichloro-4-nitrobenzene",InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,NTBYINQTYWZXLH-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(Cl)c(Cl)c1,-3.2005181203,0.0,1,G1,192.001,2.901600000000001,43.11640000000001,11.0,2.0,0.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,43.14,72.6909112957601,3.1515496683060507,300.6337992264623,1,7742,training
-A-1783,"disodium 2,5-dichloro-4-{3-methyl-5-oxo-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonate","InChI=1S/C16H12Cl2N4O7S2.2Na/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2",FTZLWXQKVFFWLY-UHFFFAOYSA-L,[Na+].[Na+].CC1=NN(C(=O)C1N=Nc2ccc(cc2)[S]([O-])(=O)=O)c3cc(Cl)c(cc3Cl)[S]([O-])(=O)=O,-0.6605427703,0.0,1,G1,551.2970000000003,-3.315399999999995,107.72940000000004,33.0,10.0,0.0,17.0,5.0,164.0,2.0,0.0,1.0,3.0,171.79,242.86663046971807,2.7224979542078405e-06,1351.6519487841615,1,7742,training
-A-1784,ammonium iron(III) citrate,"InChI=1S/C6H8O7.Fe.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3/q;+3;/p-3",FRHBOQMZUOWXQL-UHFFFAOYSA-K,N.[Fe+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,0.6609213970000001,0.0,1,G1,261.975,-5.093099999999998,34.22690000000001,15.0,8.0,2.0,9.0,5.0,87.0,0.0,0.0,0.0,0.0,175.62,94.95683354489532,-7.199998836750194e-07,237.86496481873445,1,7742,training
-A-1785,disodium 2-amino-5-[(4-sulphonatophenyl)azo]benzenesulphonate,"InChI=1S/C12H11N3O6S2.2Na/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18;;/h1-7H,13H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2",FPVGTPBMTFTMRT-UHFFFAOYSA-L,[Na+].[Na+].Nc1ccc(cc1[S]([O-])(=O)=O)N=Nc2ccc(cc2)[S]([O-])(=O)=O,-0.5243236254,0.0,1,G1,401.3330000000001,-4.499599999999996,77.39880000000002,25.0,9.0,1.0,13.0,4.0,122.0,2.0,0.0,0.0,2.0,165.14,188.359237132568,2.87999876945054e-06,976.4101375658846,1,7742,training
-A-1787,"Glycerol, propoxylated, esters with acrylic acid","InChI=1S/C21H32O9/c1-4-19(22)28-13-7-10-25-16-18(27-12-9-15-30-21(24)6-3)17-26-11-8-14-29-20(23)5-2/h4-6,18H,1-3,7-17H2",DMQYPVOQAARSNF-UHFFFAOYSA-N,C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)OCCCOC(=O)C=C,-2.5527472821,0.0,1,G1,428.4780000000003,1.7627,108.69700000000007,30.0,9.0,0.0,9.0,20.0,170.0,0.0,0.0,0.0,0.0,106.59,177.13512189638158,4.045434528323379,498.5700790346187,1,7742,training
-A-1789,N-{4-[(2-hydroxyethyl)sulfonyl]phenyl}acetamide,"InChI=1S/C10H13NO4S/c1-8(13)11-9-2-4-10(5-3-9)16(14,15)7-6-12/h2-5,12H,6-7H2,1H3,(H,11,13)",XIICKRYAUAVEQS-UHFFFAOYSA-N,CC(=O)Nc1ccc(cc1)[S](=O)(=O)CCO,-2.3069323017,0.0,1,G1,243.284,0.4109999999999998,59.88430000000003,16.0,4.0,2.0,6.0,4.0,88.0,1.0,0.0,0.0,1.0,83.47,94.0221879947178,2.9054696664014155,464.0973261036955,1,7742,training
-A-1791,propiophenone,"InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3",KRIOVPPHQSLHCZ-UHFFFAOYSA-N,CCC(=O)c1ccccc1,-2.0485000681,0.11090003405,2,G3,134.17799999999997,2.2793,41.063500000000026,10.0,1.0,0.0,1.0,2.0,52.0,1.0,0.0,0.0,1.0,17.07,60.68775156273055,2.8526279288191434,213.42969243757128,1,7742,training
-A-1792,4-tert-butylbenzaldehyde,"InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3",OTXINXDGSUFPNU-UHFFFAOYSA-N,CC(C)(C)c1ccc(C=O)cc1,-3.1309552762,0.0512123497323335,3,G5,162.23199999999997,2.796600000000001,50.529500000000034,12.0,1.0,0.0,1.0,1.0,64.0,1.0,0.0,0.0,1.0,17.07,73.41763579152378,2.99883701071891,264.0507411272592,1,7742,training
-A-1793,6-aminonaphthalene-2-sulfonic acid,"InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)",SEMRCUIXRUXGJX-UHFFFAOYSA-N,Nc1ccc2cc(ccc2c1)[S](O)(=O)=O,-3.2696160575,0.0,1,G1,223.253,1.6687,58.17500000000001,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.7288816645246325,619.6001475530923,1,7742,training
-A-1795,2-ethylhexyl nitrate,"InChI=1S/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3",NKRVGWFEFKCZAP-UHFFFAOYSA-N,CCCCC(CC)CO[N+]([O-])=O,-4.1466934911,0.0,1,G1,175.22799999999998,2.4111,46.25240000000003,12.0,3.0,0.0,4.0,7.0,72.0,0.0,0.0,0.0,0.0,52.37,73.01440528009046,3.453466338342537,127.47138037474598,1,7742,training
-A-1796,"3-ethoxy-1,1,5-trimethylcyclohexane","InChI=1S/C11H22O/c1-5-12-10-6-9(2)7-11(3,4)8-10/h9-10H,5-8H2,1-4H3",JVBNHJDWWBSWLE-UHFFFAOYSA-N,CCOC1CC(C)CC(C)(C)C1,-4.1342944341,0.0,1,G1,170.296,3.237700000000002,52.21000000000004,12.0,1.0,0.0,1.0,2.0,72.0,0.0,1.0,1.0,1.0,9.23,76.49638624777329,2.4565297356570683,139.93953880615516,1,7742,training
-A-1797,isooctyl acrylate,"InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3",DXPPIEDUBFUSEZ-UHFFFAOYSA-N,CC(C)CCCCCOC(=O)C=C,-4.1706554665,0.0,1,G1,184.279,2.9320000000000013,54.46200000000004,13.0,2.0,0.0,2.0,7.0,76.0,0.0,0.0,0.0,0.0,26.3,80.97413646916202,3.079859080243926,150.16926858274718,1,7742,training
-A-1799,"N-cyclohexyl-3-[(4-{[3-(cyclohexylsulfamoyl)-2,4,6-trimethylphenyl]amino}-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-2,4,6-trimethylbenzene-1-sulfonamide","InChI=1S/C44H52N4O6S2/c1-25-23-27(3)43(55(51,52)47-31-15-9-7-10-16-31)29(5)39(25)45-35-21-22-36(38-37(35)41(49)33-19-13-14-20-34(33)42(38)50)46-40-26(2)24-28(4)44(30(40)6)56(53,54)48-32-17-11-8-12-18-32/h13-14,19-24,31-32,45-48H,7-12,15-18H2,1-6H3",AYYCRXDSCYPSRP-UHFFFAOYSA-N,Cc1cc(C)c(c(C)c1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](=O)(=O)NC4CCCCC4)c5C(=O)c6ccccc6C(=O)c25)[S](=O)(=O)NC7CCCCC7,-4.8187034651,0.0,1,G1,797.056,9.021720000000002,222.0093999999994,56.0,8.0,4.0,12.0,10.0,296.0,4.0,2.0,3.0,7.0,150.53999999999996,330.9280792843832,1.322622002555951,2309.8496635541733,1,7742,training
-A-1800,"(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile","InChI=1S/C14H19NO/c1-9-8-12(14(3,4)5)13(16)10(2)11(9)6-7-15/h8,16H,6H2,1-5H3",OUKJZHRCKQJXSU-UHFFFAOYSA-N,Cc1cc(c(O)c(C)c1CC#N)C(C)(C)C,-4.2579024627,0.0,1,G1,217.31199999999995,3.372620000000002,65.59780000000003,16.0,2.0,1.0,2.0,1.0,86.0,1.0,0.0,0.0,1.0,44.02,97.53775346833456,3.465806550837109,447.2738627109573,1,7742,training
-A-1802,"diethyl (3,5-di-tert-butyl-4-hydroxybenzyl)phosphonate","InChI=1S/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3",GJDRKHHGPHLVNI-UHFFFAOYSA-N,CCO[P](=O)(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)OCC,-4.4728088442,0.0,1,G1,356.4430000000001,5.753300000000006,100.06930000000008,24.0,4.0,1.0,5.0,6.0,138.0,1.0,0.0,0.0,1.0,55.760000000000005,146.6599152342105,3.4613332696716355,563.7684071248065,1,7742,training
-A-1805,"zinc(2+) ion bis(2,2-dimethyloctanoate)","InChI=1S/2C10H20O2.Zn/c2*1-9(2,3)7-10(4,5)6-8(11)12;/h2*6-7H2,1-5H3,(H,11,12);/q;;+2/p-2",JUODUXKPGONLIM-UHFFFAOYSA-L,[Zn++].CC(C)(C)CC(C)(C)CC([O-])=O.CC(C)(C)CC(C)(C)CC([O-])=O,-3.5342880969,0.3966537261500003,2,G3,407.91000000000025,3.1751000000000023,94.95400000000008,25.0,4.0,0.0,5.0,6.0,144.0,0.0,0.0,0.0,0.0,80.25999999999999,167.47382210193877,-3.723076836639056e-07,372.392540428956,1,7742,training
-A-1806,"3,7-dimethyloct-6-enenitrile","InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3",MTDAKBBUYMYKAR-UHFFFAOYSA-N,CC(CCC=C(C)C)CC#N,-3.104157036,0.0,1,G1,151.253,3.282580000000002,48.05900000000003,11.0,1.0,0.0,1.0,4.0,62.0,0.0,0.0,0.0,0.0,23.79,69.72670670668349,3.400751537298328,158.20181564730422,1,7742,training
-A-1807,2-nitrophenyl acetate,"InChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3",MRCKRGSNLOHYRA-UHFFFAOYSA-N,CC(=O)Oc1ccccc1[N+]([O-])=O,-2.1855239105,0.0,1,G1,181.147,1.5200999999999998,44.405400000000014,13.0,4.0,0.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,69.44,74.08933040034063,3.0435273546341013,347.75219273969725,1,7742,training
-A-1808,"N-(4-amino-2,5-diethoxyphenyl)benzamide","InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)",CNXZLZNEIYFZGU-UHFFFAOYSA-N,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N,-2.4057571965,0.0,1,G1,300.35800000000006,3.318500000000001,87.58760000000004,22.0,4.0,2.0,5.0,6.0,116.0,2.0,0.0,0.0,2.0,73.58,129.59157333722231,2.307772870520781,641.8523518621994,1,7742,training
-A-1809,"1,3-benzothiazole-2-thiol","InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",YXIWHUQXZSMYRE-UHFFFAOYSA-N,S=C1Nc2ccccc2S1,-3.1515048921,0.4617320647783434,4,G5,167.25799999999998,2.95889,47.00970000000001,10.0,2.0,1.0,3.0,0.0,50.0,2.0,0.0,0.0,2.0,15.79,67.33185914979505,3.007619546803024,362.89835341124046,1,7742,training
-A-1815,1-(chloromethyl)-2-methylbenzene,"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3",VQRBXYBBGHOGFT-UHFFFAOYSA-N,Cc1ccccc1CCl,-3.0813269237,0.0,1,G1,140.613,2.7338200000000006,40.73600000000002,9.0,0.0,0.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,0.0,60.464553575171855,3.0065240073265844,193.51405299160075,1,7742,training
-A-1816,prop-1-en-2-ylbenzene,"InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3",XYLMUPLGERFSHI-UHFFFAOYSA-N,CC(=C)c1ccccc1,-3.0080823215,0.3385306355058569,3,G5,118.17899999999996,2.7197000000000005,41.15000000000002,9.0,0.0,0.0,0.0,1.0,46.0,1.0,0.0,0.0,1.0,0.0,55.83662643050253,2.981454614041131,196.53811204568345,1,7742,training
-A-1817,2-methoxy-4-(prop-2-en-1-yl)phenol,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",RRAFCDWBNXTKKO-UHFFFAOYSA-N,COc1cc(CC=C)ccc1O,-2.1531779235,0.2954889617499999,2,G3,164.204,2.1293,48.55980000000003,12.0,2.0,1.0,2.0,3.0,64.0,1.0,0.0,0.0,1.0,29.46,72.10934752660204,2.95955954722478,279.16711032401867,1,7742,training
-A-1819,"1-Octadecanol, phosphate, potassium salt","InChI=1S/C18H38.K.H3O4P/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;1-5(2,3)4/h3-18H2,1-2H3;;(H3,1,2,3,4)",HFQLXRQLKSICDE-UHFFFAOYSA-N,[K].CCCCCCCCCCCCCCCCCC.O[P](O)(O)=O,-3.5298030639,0.3181913527848294,5,G5,391.594,5.958400000000009,105.23690000000006,24.0,1.0,3.0,6.0,15.0,143.0,0.0,0.0,0.0,0.0,77.75999999999999,192.80397475252687,-6.392104220788277e-07,235.13865282819253,1,7742,training
-A-1823,"1,3-difluorobenzene",InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H,UEMGWPRHOOEKTA-UHFFFAOYSA-N,Fc1cccc(F)c1,-2.0003579549,0.0,1,G1,114.094,1.9648,26.358,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,45.76247392534943,3.077660437970554,166.38833891467198,1,7742,training
-A-1825,cadmium(2+) ion carbonate,"InChI=1S/CH2O3.Cd/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2",GKDXQAKPHKQZSC-UHFFFAOYSA-L,[Cd++].[O-]C([O-])=O,-2.1796827894,0.0,1,G1,172.42,-2.4495000000000005,5.396,5.0,3.0,0.0,4.0,0.0,24.0,0.0,0.0,0.0,0.0,63.19,48.77179220582693,0.0,29.87430298092722,1,7742,training
-A-1826,(3Z)-hex-3-en-1-yl 2-methylpropanoate,"InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-",OSMAJVWUIUORGC-WAYWQWQTSA-N,CC\C=C/CCOC(=O)C(C)C,-3.1741873711,0.0,1,G1,170.252,2.541900000000001,49.845000000000034,12.0,2.0,0.0,2.0,5.0,70.0,0.0,0.0,0.0,0.0,26.3,74.60919435476539,3.3140735413076987,147.9175691117035,1,7742,training
-A-1827,"3-({9,10-dioxo-4-[(2,4,6-trimethyl-3-sulfophenyl)amino]-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzene-1-sulfonic acid; hexane-1,6-diamine","InChI=1S/C32H30N2O8S2.C6H16N2/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;7-5-3-1-2-4-6-8/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);1-8H2",PAGCKSAVALMKPU-UHFFFAOYSA-N,Cc1cc(C)c(c(C)c1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O)(=O)=O.NCCCCCCN,-2.8206093768,0.0,1,G1,750.9399999999997,6.757320000000006,203.8263999999996,52.0,10.0,6.0,14.0,11.0,278.0,4.0,0.0,1.0,5.0,218.98,305.07169732065177,6.774998137741544e-07,2125.538041966397,1,7742,training
-A-1832,2-(4-{2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl}phenoxy)ethan-1-ol,"InChI=1S/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3",UUAGPGQUHZVJBQ-UHFFFAOYSA-N,CC(C)(c1ccc(OCCO)cc1)c2ccc(OCCO)cc2,-3.4517905533999995,0.3982970949499997,2,G3,316.39700000000005,2.754700000000001,90.17360000000004,23.0,4.0,2.0,4.0,8.0,124.0,2.0,0.0,0.0,2.0,58.92,136.8586500897431,2.1292981493188137,534.2716070979034,1,7742,training
-A-1835,"7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one","InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",DFPMSGMNTNDNHN-ZPHOTFPESA-N,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O,-2.7224387153,0.1712113404500002,2,G3,580.5390000000004,-1.1652000000000018,134.14690000000002,41.0,14.0,8.0,14.0,6.0,224.0,2.0,2.0,3.0,5.0,225.06,233.02825384606865,1.410692039082298,1237.2639755717807,1,7742,training
-A-1836,tin(2+) ion oxalate,"InChI=1S/C2H2O4.Sn/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2",OQBLGYCUQGDOOR-UHFFFAOYSA-L,[Sn++].[O-]C(=O)C([O-])=O,-2.2740087187,0.0,1,G1,206.729,-3.894600000000001,15.768,7.0,4.0,0.0,5.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,56.09418769897373,0.0,75.69058447171099,1,7742,training
-A-1837,magnesium(2+) ion carbonate,"InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2",ZLNQQNXFFQJAID-UHFFFAOYSA-L,[Mg++].[O-]C([O-])=O,-2.8845018574,0.2688010010499999,2,G3,84.31299999999999,-2.8278000000000003,11.15,5.0,3.0,0.0,4.0,0.0,24.0,0.0,0.0,0.0,0.0,63.19,44.7591364403616,0.0,29.87430298092722,1,7742,training
-A-1839,"1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate","InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3",MGWAVDBGNNKXQV-UHFFFAOYSA-N,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,-4.3838902648,0.2227868881566086,5,G5,278.348,3.3122000000000025,76.68300000000005,20.0,4.0,0.0,4.0,6.0,110.0,1.0,0.0,0.0,1.0,52.60000000000001,119.63095892256436,2.815925753105677,420.2996060326553,1,7742,training
-A-1840,"2-[({2,2,4-trimethyl-6-[({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)amino]hexyl}carbamoyl)oxy]ethyl 2-methylprop-2-enoate 2-[({2,4,4-trimethyl-6-[({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)amino]hexyl}carbamoyl)oxy]ethyl 2-methylprop-2-enoate","InChI=1S/C23H38N2O8/c1-16(2)19(26)30-10-12-32-21(28)24-9-8-18(5)14-23(6,7)15-25-22(29)33-13-11-31-20(27)17(3)4/h18H,1,3,8-15H2,2,4-7H3,(H,24,28)(H,25,29)",UEKHZPDUBLCUHN-UHFFFAOYSA-N,CC(CCNC(=O)OCCOC(=O)C(C)=C)CC(C)(C)CNC(=O)OCCOC(=O)C(C)=C,-4.619923834,0.0056506284000001,2,G3,470.5630000000003,3.119900000000002,122.42640000000009,33.0,8.0,2.0,10.0,15.0,188.0,0.0,0.0,0.0,0.0,129.26,195.5887651656051,3.962106145181529,702.5749607742148,1,7742,training
-A-1844,dibutyl but-2-enedioate,"InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+",JBSLOWBPDRZSMB-BQYQJAHWSA-N,CCCCOC(=O)\C=C\C(=O)OCCCC,-4.3135515372,0.0,1,G1,228.28799999999995,2.2292,60.87400000000004,16.0,4.0,0.0,4.0,8.0,92.0,0.0,0.0,0.0,0.0,52.60000000000001,96.61414591310928,3.6282159297250254,209.17325948008235,1,7742,training
-A-1850,2-[(2-methylprop-2-enoyl)oxy]ethyl 2-methylprop-2-enoate,"InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3",STVZJERGLQHEKB-UHFFFAOYSA-N,CC(=C)C(=O)OCCOC(=O)C(C)=C,-2.2613132646,0.0,1,G1,198.218,1.225,51.54600000000003,14.0,4.0,0.0,4.0,5.0,78.0,0.0,0.0,0.0,0.0,52.6,83.19465865213179,3.571887516567356,237.29556359515863,1,7742,training
-A-1855,"1,2,3-trimethylbenzene; 1H-indene; 2,3-dihydro-1H-indene","InChI=1S/C9H10.C9H8.C9H12/c2*1-2-5-9-7-3-6-8(9)4-1;1-7-5-4-6-8(2)9(7)3/h1-2,4-5H,3,6-7H2;1-6H,7H2;4-6H,1-3H3",KDEGXTBNBBKAJX-UHFFFAOYSA-N,Cc1cccc(C)c1C.C2Cc3ccccc3C2.C4C=Cc5ccccc45,-3.51623781,0.1205160330000001,2,G3,354.53700000000003,7.043060000000007,118.30000000000004,27.0,0.0,0.0,0.0,0.0,138.0,3.0,0.0,2.0,5.0,0.0,164.14046752901024,1.1680555470767107e-07,863.3117033513096,1,7742,training
-A-1857,benzyl 4-hydroxybenzoate,"InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2",MOZDKDIOPSPTBH-UHFFFAOYSA-N,Oc1ccc(cc1)C(=O)OCc2ccccc2,-3.3249813225,0.0167118777500001,2,G3,228.247,2.749200000000001,63.66830000000004,17.0,3.0,1.0,3.0,3.0,86.0,2.0,0.0,0.0,2.0,46.53,99.28768263610088,1.9594054671723933,488.6355887837592,1,7742,training
-A-1859,(2E)-3-phenylprop-2-enenitrile,InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+,ZWKNLRXFUTWSOY-QPJJXVBHSA-N,N#C/C=C/c1ccccc1,-2.0829703418000003,0.0,1,G1,129.16199999999998,2.22338,41.08900000000002,10.0,1.0,0.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,23.79,60.22920611197125,2.789949981500122,253.80679720013123,1,7742,training
-A-1860,2-[(3-aminophenyl)sulfonyl]ethyl hydrogen sulfate,"InChI=1S/C8H11NO6S2/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14/h1-3,6H,4-5,9H2,(H,12,13,14)",BCLOBWIFURSERL-UHFFFAOYSA-N,Nc1cccc(c1)[S](=O)(=O)CCO[S](O)(=O)=O,-1.4238808493,0.0,1,G1,281.311,-0.1380999999999997,60.407800000000016,17.0,6.0,2.0,9.0,5.0,96.0,1.0,0.0,0.0,1.0,123.76,99.077761542695,2.765085557651497,592.1963481728367,1,7742,training
-A-1863,ethyl formate,"InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3",WBJINCZRORDGAQ-UHFFFAOYSA-N,CCOC=O,0.1514941879,0.03761429775,2,G3,74.07900000000001,0.1793,17.689999999999998,5.0,2.0,0.0,2.0,2.0,30.0,0.0,0.0,0.0,0.0,26.3,30.744202586173408,2.4017152226171965,26.07403392114697,1,7742,training
-A-1864,2-amino-4-sulfobenzoic acid,"InChI=1S/C7H7NO5S/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",GRGSHONWRKRWGP-UHFFFAOYSA-N,Nc1cc(ccc1C(O)=O)[S](O)(=O)=O,-1.3156745209,0.0,1,G1,217.202,0.2136999999999999,47.6283,14.0,4.0,3.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,117.69,79.72062779318667,3.339787385782996,478.8535635303721,1,7742,training
-A-1865,4-(2-aminoethyl)phenol,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",DZGWFCGJZKJUFP-UHFFFAOYSA-N,NCCc1ccc(O)cc1,-1.1161078312,0.0,1,G1,137.18199999999996,0.8934,40.86520000000002,10.0,2.0,2.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,46.25,60.2954117974989,2.693803452362809,192.9174941941729,1,7742,training
-A-1866,sodium 6-amino-5-[[2-[(cyclohexylmethylamino)sulphonyl]phenyl]azo]-4-hydroxynaphthalene-2-sulphonate,"InChI=1S/C23H26N4O6S2.Na/c1-27(16-7-3-2-4-8-16)34(29,30)21-10-6-5-9-19(21)25-26-23-18(24)12-11-15-13-17(35(31,32)33)14-20(28)22(15)23;/h5-6,9-14,16,24-26H,2-4,7-8H2,1H3,(H,31,32,33);/q;+1/p-1",LSBJGNGGNXAKCL-UHFFFAOYSA-M,[Na+].CN(C1CCCCC1)[S](=O)(=O)c2ccccc2NNC3=C4C(=O)C=C(C=C4C=CC3=N)[S]([O-])(=O)=O,-2.7116859389,0.0,1,G1,540.5990000000002,-0.6578299999999975,129.78510000000009,36.0,9.0,3.0,13.0,7.0,186.0,1.0,1.0,3.0,4.0,159.56,232.33889215704528,3.609993390704239e-06,1421.805242892964,1,7742,training
-A-1867,2-butoxyethyl benzoate,"InChI=1S/C13H18O3/c1-2-3-9-15-10-11-16-13(14)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3",NMBQBIACXMPEQB-UHFFFAOYSA-N,CCCCOCCOC(=O)c1ccccc1,-3.3224225356,0.0,1,G1,222.284,2.660100000000001,62.451500000000046,16.0,3.0,0.0,3.0,7.0,88.0,1.0,0.0,0.0,1.0,35.53,96.37461047933076,2.116728158652159,295.30583312377763,1,7742,training
-A-1868,2-methoxy-4-nitroaniline,"InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3",GVBHRNIWBGTNQA-UHFFFAOYSA-N,COc1cc(ccc1N)[N+]([O-])=O,-3.2045127381,0.0,1,G1,168.152,1.1856,44.06080000000001,12.0,4.0,1.0,5.0,2.0,64.0,1.0,0.0,0.0,1.0,78.38999999999999,68.90275688291297,3.134300249949544,311.5198400095355,1,7742,training
-A-1870,2-({3-[bis(carboxymethyl)amino]propyl}(carboxymethyl)amino)acetic acid,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",DMQQXDPCRUGSQB-UHFFFAOYSA-N,OC(=O)CN(CCCN(CC(O)=O)CC(O)=O)CC(O)=O,-1.4690725372,0.0,1,G1,306.2710000000001,-1.6810999999999965,68.04020000000003,21.0,6.0,4.0,10.0,12.0,120.0,0.0,0.0,0.0,0.0,155.68,119.73136292116152,4.336673146764226,329.684467129886,1,7742,training
-A-1871,"3,4,5-trifluorophenol","InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",ZRTWIJKGTUGZJY-UHFFFAOYSA-N,Oc1cc(F)c(F)c(F)c1,-0.1536096917,0.0,1,G1,148.083,1.8095,27.9808,10.0,1.0,1.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,54.722243080471685,3.310532874722407,236.1649958700664,1,7742,training
-A-1872,hexanoic acid,"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",FUZZWVXGSFPDMH-UHFFFAOYSA-N,CCCCCC(O)=O,-1.0522193787,0.0,1,G1,116.15999999999998,1.6513,31.77779999999998,8.0,1.0,1.0,2.0,4.0,48.0,0.0,0.0,0.0,0.0,37.3,49.51971745205236,2.822354554248032,68.92878689342031,1,7742,training
-A-1873,"1,2,3-tributyl 2-hydroxypropane-1,2,3-tricarboxylate","InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3",ZFOZVQLOBQUTQQ-UHFFFAOYSA-N,CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC,-3.5452709716000004,0.0,1,G1,360.4470000000002,2.5276000000000005,91.78480000000006,25.0,7.0,1.0,7.0,14.0,146.0,0.0,0.0,0.0,0.0,99.13,149.5627027134199,4.7973447223311965,382.2287612857157,1,7742,training
-A-1875,2-ethylhexyl cyanoacetate,"InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3",ZNYBQVBNSXLZNI-UHFFFAOYSA-N,CCCCC(CC)COC(=O)CC#N,-3.2864784846,0.0,1,G1,197.278,2.6596800000000007,54.49500000000004,14.0,3.0,0.0,3.0,7.0,80.0,0.0,0.0,0.0,0.0,50.09,86.05631918281497,3.6146686382533137,195.9544373195103,1,7742,training
-A-1876,tetralead trioxide sulphate,"InChI=1S/H2O4S.3O.4Pb/c1-5(2,3)4;;;;;;;/h(H2,1,2,3,4);;;;;;;/q;;;;;;;+2/p-2",ULGNLQBHIXGZMQ-UHFFFAOYSA-L,[Pb++].[O-][S]([O-])(=O)=O.O=[Pb].O=[Pb].O=[Pb],-3.9794501756,0.0,1,G1,972.86,-3.2176,35.5501,12.0,7.0,0.0,12.0,0.0,64.0,0.0,0.0,0.0,0.0,131.46999999999997,137.65227039488673,-2.0333333251261906e-08,126.73047810401042,1,7742,training
-A-1878,4-[(4-aminophenyl)methyl]aniline,"InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2",YBRVSVVVWCFQMG-UHFFFAOYSA-N,Nc1ccc(Cc2ccc(N)cc2)cc1,-2.2929334424000003,0.0,1,G1,198.269,2.4418000000000006,64.51480000000002,15.0,2.0,2.0,2.0,2.0,76.0,2.0,0.0,0.0,2.0,52.04,89.53322083398305,2.1467113756182017,385.5980616534615,1,7742,training
-A-1881,nonanal,"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3",GYHFUZHODSMOHU-UHFFFAOYSA-N,CCCCCCCCC=O,-3.1487064763,0.0166756510619023,3,G5,142.242,2.935900000000001,44.057000000000016,10.0,1.0,0.0,1.0,7.0,60.0,0.0,0.0,0.0,0.0,17.07,63.82031004304618,2.703789901245323,69.12851783364005,1,7742,training
-A-1885,"2,2,2-trifluoroethan-1-ol","InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",RHQDFWAXVIIEBN-UHFFFAOYSA-N,OCC(F)(F)F,0.9998306582,0.0,1,G1,100.03900000000002,0.5410000000000001,13.140800000000002,6.0,1.0,1.0,4.0,0.0,38.0,0.0,0.0,0.0,0.0,20.23,32.39503310320087,3.168489872670569,38.54808140664299,1,7742,training
-A-1887,2-(2-ethoxyethoxy)ethyl acetate,"InChI=1S/C8H16O4/c1-3-10-4-5-11-6-7-12-8(2)9/h3-7H2,1-2H3",FPZWZCWUIYYYBU-UHFFFAOYSA-N,CCOCCOCCOC(C)=O,0.7539645195999999,0.0,1,G1,176.212,0.6025999999999998,43.94500000000002,12.0,4.0,0.0,4.0,7.0,72.0,0.0,0.0,0.0,0.0,44.760000000000005,72.79600361717021,2.86138733944056,113.62548782626678,1,7742,training
-A-1892,"butane-1,4-diol","InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2",WERYXYBDKMZEQL-UHFFFAOYSA-N,OCCCCO,1.0451691789,0.5,2,G3,90.122,-0.2488,23.405599999999996,6.0,2.0,2.0,2.0,3.0,38.0,0.0,0.0,0.0,0.0,40.46,37.4225448754114,2.3390923149762908,17.509775004326936,1,7742,training
-A-1896,"propane-1,2,3-triol","InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",PEDCQBHIVMGVHV-UHFFFAOYSA-N,OCC(O)CO,1.0357686635,0.1463451390233452,3,G5,92.094,-1.6681,20.1784,6.0,3.0,3.0,3.0,2.0,38.0,0.0,0.0,0.0,0.0,60.69,35.851836513210806,2.7541847860376616,25.219280948873624,1,7742,training
-A-1903,"2-amino-5-[(4-amino-3-sulfophenyl)[(1E)-3-sulfocyclohexa-2,5-dien-1-ylidene]methyl]-3-methylbenzene-1-sulfonic acid","InChI=1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;;/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2",WZRZTHMJPHPAMU-UHFFFAOYSA-L,[Na+].[Na+].CC1=CC(/C=C(C1=N)[S]([O-])(=O)=O)=C(/c2ccc(N)c(c2)[S](O)(=O)=O)c3ccc(N)c(c3)[S]([O-])(=O)=O,-1.7675632436000002,0.0,1,G1,585.5490000000003,-4.779529999999994,124.7725,37.0,11.0,4.0,17.0,5.0,186.0,2.0,0.0,1.0,3.0,244.66,257.4112336594879,3.422497605870474e-06,1628.5826077070562,1,7742,training
-A-1904,2-hydroxy-4-methylbenzoic acid,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",NJESAXZANHETJV-UHFFFAOYSA-N,Cc1ccc(C(O)=O)c(O)c1,-1.1822691023,0.8588654488499999,2,G2,152.149,1.39882,39.80310000000001,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,57.53,63.91127695272596,3.1960696621259195,291.38868672862577,1,7742,training
-A-1907,2-hydroxy-5-nitrobenzoic acid,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",PPDRLQLKHRZIJC-UHFFFAOYSA-N,OC(=O)c1cc(ccc1O)[N+]([O-])=O,-2.2627334080000003,0.1073350824999999,2,G3,183.119,0.9986,41.72050000000001,13.0,4.0,2.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,100.67,72.19931056082916,3.267052212361692,373.1456930998828,1,7742,training
-A-1912,"1,2-dimethyl-4-nitrobenzene","InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3",HFZKOYWDLDYELC-UHFFFAOYSA-N,Cc1ccc(cc1C)[N+]([O-])=O,-3.1794512484,0.0,1,G1,151.165,2.21164,42.57040000000002,11.0,2.0,0.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,43.14,64.81426307078998,3.1515496683060507,294.1435742307893,1,7742,training
-A-1913,1-chloro-2-(chloromethyl)benzene,"InChI=1S/C7H6Cl2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2",BASMANVIUSSIIM-UHFFFAOYSA-N,ClCc1ccccc1Cl,-3.2069094899,0.0,1,G1,161.03099999999995,3.078800000000001,41.009000000000015,9.0,0.0,0.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,0.0,64.40287768765691,3.0065240073265844,195.86256853719752,1,7742,training
-A-1914,2-phenylacetonitrile,"InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2",SUSQOBVLVYHIEX-UHFFFAOYSA-N,N#CCc1ccccc1,-3.0687460001,0.0,1,G1,117.15099999999995,1.75268,35.75900000000001,9.0,1.0,0.0,1.0,1.0,44.0,1.0,0.0,0.0,1.0,23.79,54.55386702975889,2.756899621214729,207.75928651033237,1,7742,training
-A-1916,"4,4'-methylenebis(2,6-dimethylphenol)","InChI=1S/C17H20O2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8,18-19H,9H2,1-4H3",AZZWZMUXHALBCQ-UHFFFAOYSA-N,Cc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O,-3.4088248510000003,0.0,1,G1,256.345,3.922280000000003,77.96760000000003,19.0,2.0,2.0,2.0,2.0,100.0,2.0,0.0,0.0,2.0,40.46,113.90167540193606,2.3641287974343315,525.6445708975931,1,7742,training
-A-1921,sodium dodecylbenzenesulfonate,"InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;/h11-13,15-16H,2-10,14,17H2,1H3;",GVGUFUZHNYFZLC-UHFFFAOYSA-N,[Na].CCCCCCCCCCCCO[S](=O)(=O)c1ccccc1,-3.543437239,0.4515449935,2,G3,349.492,4.932000000000005,97.17780000000008,23.0,3.0,0.0,5.0,13.0,127.0,1.0,0.0,0.0,1.0,43.370000000000005,164.1720556023197,4.839993903808018e-06,474.2998820159188,1,7742,training
-A-1922,tridecan-1-ol,"InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3",XFRVVPUIAFSTFO-UHFFFAOYSA-N,CCCCCCCCCCCCCO,-3.3018240282,0.0,1,G1,200.366,4.289700000000004,63.54680000000006,14.0,1.0,1.0,1.0,11.0,86.0,0.0,0.0,0.0,0.0,20.23,89.9127901527849,2.7847655305545773,79.23635259028,1,7742,training
-A-1923,bismuth(3+) citrate,"InChI=1S/C6H8O7.Bi/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3",ANERHPOLUMFRDC-UHFFFAOYSA-K,[Bi+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,-4.5597626401,0.0,1,G1,398.0790000000002,-5.633399999999998,34.958800000000004,14.0,7.0,1.0,8.0,5.0,76.0,0.0,0.0,0.0,0.0,140.62,97.4737204993188,0.0,232.56457479341316,1,7742,training
-A-1925,2-tert-butylcyclohexyl ethyl carbonate,"InChI=1S/C13H24O3/c1-5-15-12(14)16-11-9-7-6-8-10(11)13(2,3)4/h10-11H,5-9H2,1-4H3",ZHWLEUGSDGROJS-UHFFFAOYSA-N,CCOC(=O)OC1CCCCC1C(C)(C)C,-4.3211402828,0.0,1,G1,228.33199999999997,3.764400000000003,63.30800000000005,16.0,3.0,0.0,3.0,2.0,94.0,0.0,1.0,1.0,1.0,35.53,98.50133780611714,2.569183230974664,229.8224306464116,1,7742,training
-A-1926,"4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide","InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;/h3-16,34H,17-22H2,1-2H3;1H",PGYPOBZJRVSMDS-UHFFFAOYSA-N,[H+].[Cl-].CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4,-4.6731215617,0.0,1,G1,513.5090000000001,2.204500000000001,139.10979999999986,35.0,3.0,1.0,6.0,7.0,186.0,3.0,1.0,1.0,4.0,43.78,220.97070467803155,2.281664617022736e-06,1047.7766188754829,1,7742,training
-A-1927,hexanoyl hexanoate,"InChI=1S/C12H22O3/c1-3-5-7-9-11(13)15-12(14)10-8-6-4-2/h3-10H2,1-2H3",PKHMTIRCAFTBDS-UHFFFAOYSA-N,CCCCCC(=O)OC(=O)CCCCC,-4.296805043,0.0,1,G1,214.30499999999992,3.216800000000002,59.383000000000045,15.0,3.0,0.0,3.0,8.0,88.0,0.0,0.0,0.0,0.0,43.370000000000005,92.19020371578664,3.446938378091589,167.3062531800184,1,7742,training
-A-1930,undecan-2-one,"InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3",KYWIYKKSMDLRDC-UHFFFAOYSA-N,CCCCCCCCCC(C)=O,-4.2018206695,0.0,1,G1,170.296,3.716100000000002,53.29100000000004,12.0,1.0,0.0,1.0,8.0,72.0,0.0,0.0,0.0,0.0,17.07,76.55019427183942,2.86138733944056,107.5717400212565,1,7742,training
-A-1931,[2-(tert-butylperoxy)propan-2-yl]benzene,"InChI=1S/C13H20O2/c1-12(2,3)14-15-13(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3",BIISIZOQPWZPPS-UHFFFAOYSA-N,CC(C)(C)OOC(C)(C)c1ccccc1,-4.2909341502,0.0,1,G1,208.301,3.6684000000000023,61.39100000000005,15.0,2.0,0.0,2.0,3.0,84.0,1.0,0.0,0.0,1.0,18.46,92.1423836950253,2.6788339682610025,296.0620335464123,1,7742,training
-A-1933,2-methylheptyl 2-sulfanylacetate,"InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3",RZBBHEJLECUBJT-UHFFFAOYSA-N,CC(C)CCCCCOC(=O)CS,-4.2850368969,0.0,1,G1,204.335,2.675800000000001,58.118000000000045,13.0,3.0,1.0,3.0,7.0,78.0,0.0,0.0,0.0,0.0,26.3,86.45386405035137,3.0380099445134228,134.88643538696058,1,7742,training
-A-1934,"octa-1,7-diene","InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2",XWJBRBSPAODJER-UHFFFAOYSA-N,C=CCCCCC=C,-4.0232731502,0.0,1,G1,110.2,2.918800000000002,38.862,8.0,0.0,0.0,0.0,5.0,46.0,0.0,0.0,0.0,0.0,0.0,51.91463976423729,2.7079488122831483,52.43856189774725,1,7742,training
-A-1939,2-tert-butylcyclohexyl acetate,"InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11+/m0/s1",FINOAUDUYKVGDS-WDEREUQCSA-N,CC(=O)O[C@@H]1CCCC[C@@H]1C(C)(C)C,-4.2973358545,0.0,1,G1,198.306,3.1544000000000016,56.96700000000005,14.0,2.0,0.0,2.0,1.0,82.0,0.0,1.0,1.0,1.0,26.3,87.02285046221365,2.637578590150264,202.85749387444827,1,7742,training
-A-1940,"5-chloro-2-(2,4-dichlorophenoxy)phenol","InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",XEFQLINVKFYRCS-UHFFFAOYSA-N,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,-4.4617160697000005,0.1012439511075662,4,G5,289.545,5.144700000000002,69.65280000000003,17.0,2.0,1.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,29.46,113.3060749879089,2.3122378354877973,505.9421592432012,1,7742,training
-A-1942,N-[3-(dimethylamino)propyl]octadecanamide,"InChI=1S/C23H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h4-22H2,1-3H3,(H,24,26)",WWVIUVHFPSALDO-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C,-4.5666142382,0.6712113403999997,2,G2,368.6500000000001,6.315800000000007,115.72670000000012,26.0,2.0,1.0,3.0,20.0,156.0,0.0,0.0,0.0,0.0,32.34,164.2391954984102,3.1132141182822317,291.93240539975625,1,7742,training
-A-1944,sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate,"InChI=1S/C22H16N4O4S.Na/c27-21-14-5-15-3-1-2-4-20(15)22(21)26-25-17-8-6-16(7-9-17)23-24-18-10-12-19(13-11-18)31(28,29)30;/h1-14,25H,(H,28,29,30);/q;+1/b24-23?,26-22-;",AXECONFFMZNCKN-SRZPWQCFSA-N,[Na+].O[S](=O)(=O)c1ccc(cc1)N=Nc2ccc(N\N=C3/C(=O)C=Cc4ccccc34)cc2,-4.65844166,0.0,1,G1,455.4510000000002,1.7648000000000004,117.51730000000002,32.0,7.0,2.0,10.0,5.0,154.0,3.0,0.0,1.0,4.0,120.54999999999998,206.37558207048653,2.88999525665386e-06,1333.1036069941936,1,7742,training
-A-1953,dodecan-1-ol,"InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3",LQZZUXJYWNFBMV-UHFFFAOYSA-N,CCCCCCCCCCCCO,-4.9847464515,0.225952116136843,4,G5,186.339,3.899600000000004,58.92980000000006,13.0,1.0,1.0,1.0,10.0,80.0,0.0,0.0,0.0,0.0,20.23,83.54784803838828,2.758149818433293,71.19366193720087,1,7742,training
-A-1956,"O,O,S-tris(4-aminophenyl) thiophosphate","InChI=1S/C18H18N3O3PS/c19-13-1-7-16(8-2-13)22-25(26,23-17-9-3-14(20)4-10-17)24-18-11-5-15(21)6-12-18/h1-12H,19-21H2",MBUAAMOJATXYKR-UHFFFAOYSA-N,Nc1ccc(O[P](=S)(Oc2ccc(N)cc2)Oc3ccc(N)cc3)cc1,-5.3094071365,0.0,1,G1,387.4010000000001,4.1945000000000014,108.7322,26.0,7.0,3.0,8.0,6.0,134.0,3.0,0.0,0.0,3.0,105.75,156.28582741439678,1.876960613088822,793.4828195543632,1,7742,training
-A-1958,2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate,"InChI=1S/C27H32O6/c1-19(2)25(28)32-17-15-30-23-11-7-21(8-12-23)27(5,6)22-9-13-24(14-10-22)31-16-18-33-26(29)20(3)4/h7-14H,1,3,15-18H2,2,4-6H3",VIYWVRIBDZTTMH-UHFFFAOYSA-N,CC(=C)C(=O)OCCOc1ccc(cc1)C(C)(C)c2ccc(OCCOC(=O)C(C)=C)cc2,-5.3792018861,0.0,1,G1,452.5470000000003,5.0087000000000055,127.54800000000009,33.0,6.0,0.0,6.0,12.0,176.0,2.0,0.0,0.0,2.0,71.06,195.36064809525664,1.876568332885611,891.1761012149126,1,7742,training
-A-1961,[(1E)-2-(diethoxymethyl)hept-1-en-1-yl]benzene,"InChI=1S/C18H28O2/c1-4-7-9-14-17(18(19-5-2)20-6-3)15-16-12-10-8-11-13-16/h8,10-13,15,18H,4-7,9,14H2,1-3H3/b17-15+",MPKOLWUWOADQCX-BMRADRMJSA-N,CCCCC\C(=C/c1ccccc1)C(OCC)OCC,-5.1720565184,0.0,1,G1,276.42,5.049400000000005,85.60100000000007,20.0,2.0,0.0,2.0,10.0,112.0,1.0,0.0,0.0,1.0,18.46,123.34819591908575,2.837712550013319,364.2644290425717,1,7742,training
-A-1963,dilanthanum(3+) ion tricarbonate,"InChI=1S/3CH2O3.2La/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6",NZPIUJUFIFZSPW-UHFFFAOYSA-H,[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O,-5.3958921156,0.0822236389500004,2,G3,457.8360000000003,-7.341000000000001,16.188,14.0,9.0,0.0,11.0,0.0,72.0,0.0,0.0,0.0,0.0,189.57,132.9381735056008,-2.699999991e-08,115.6067314326046,1,7742,training
-A-1967,"N,N'-(3,3'-dimethylbiphenyl-4,4'-diyl)bis(3-oxobutanamide)","InChI=1S/C22H24N2O4/c1-13-9-17(5-7-19(13)23-21(27)11-15(3)25)18-6-8-20(14(2)10-18)24-22(28)12-16(4)26/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)",CRRLDLPBQWRVGN-UHFFFAOYSA-N,CC(=O)CC(=O)Nc1ccc(cc1C)c2ccc(NC(=O)CC(C)=O)c(C)c2,-5.3250182341,0.0,1,G1,380.4440000000002,3.805640000000002,109.20740000000004,28.0,4.0,2.0,6.0,7.0,146.0,2.0,0.0,0.0,2.0,92.34,163.8837312369183,2.167824804173692,870.0480937199308,1,7742,training
-A-1968,N-(4-acetamidophenyl)-3-hydroxy-2-naphthamide,"InChI=1S/C19H16N2O3/c1-12(22)20-15-6-8-16(9-7-15)21-19(24)17-10-13-4-2-3-5-14(13)11-18(17)23/h2-11,23H,1H3,(H,20,22)(H,21,24)",MSRUOXBBGPWHEG-UHFFFAOYSA-N,CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,-5.2503495118,0.0,1,G1,320.348,3.7561000000000018,94.31170000000002,24.0,3.0,3.0,5.0,3.0,120.0,3.0,0.0,0.0,3.0,78.43,138.48199051998566,1.8163754134937584,917.5481477224685,1,7742,training
-A-1969,N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide,"InChI=1S/C18H14ClNO2/c1-11-6-7-14(19)10-16(11)20-18(22)15-8-12-4-2-3-5-13(12)9-17(15)21/h2-10,21H,1H3,(H,20,22)",XZOACPDZZYNJER-UHFFFAOYSA-N,Cc1ccc(Cl)cc1NC(=O)c2cc3ccccc3cc2O,-5.2385590319,0.0,1,G1,311.7680000000001,4.759520000000003,89.75500000000002,22.0,2.0,2.0,4.0,2.0,110.0,3.0,0.0,0.0,3.0,49.33,132.7089303488189,1.9799228725999736,874.0901967801403,1,7742,training
-A-1973,"(1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amine","InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3",IUJLOAKJZQBENM-UHFFFAOYSA-N,CC(C)(C)NSc1sc2ccccc2n1,-5.136722389,0.1202746241499999,2,G3,238.38100000000003,3.691500000000002,68.36570000000003,15.0,4.0,1.0,4.0,2.0,80.0,2.0,0.0,0.0,2.0,24.92,98.2411970797784,2.156268970061197,423.80101539281736,1,7742,training
-A-1978,"3,7-dimethyloct-6-en-1-yl butyrate","InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3",XQPZQXTWYZAXAK-UHFFFAOYSA-N,CCCC(=O)OCCC(C)CCC=C(C)C,-5.142612080899999,0.0,1,G1,226.36,4.102300000000004,68.31300000000005,16.0,2.0,0.0,2.0,8.0,94.0,0.0,0.0,0.0,0.0,26.3,100.06896281235184,3.466508956517113,214.77523112580903,1,7742,training
-A-1981,3-hydroxy-N-(4-methoxyphenyl)-2-naphthamide,"InChI=1S/C18H15NO3/c1-22-15-8-6-14(7-9-15)19-18(21)16-10-12-4-2-3-5-13(12)11-17(16)20/h2-11,20H,1H3,(H,19,21)",UIXFPIHXQQZAGX-UHFFFAOYSA-N,COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,-5.2632246549,0.0,1,G1,293.322,3.806300000000002,86.56000000000003,22.0,3.0,2.0,4.0,3.0,110.0,3.0,0.0,0.0,3.0,58.56,127.51920935144416,1.8882040440388013,825.3599220892858,1,7742,training
-A-1982,4-{1-[4-(cyanooxy)phenyl]ethyl}phenyl cyanate,"InChI=1S/C16H12N2O2/c1-12(13-2-6-15(7-3-13)19-10-17)14-4-8-16(9-5-14)20-11-18/h2-9,12H,1H3",SIZDMAYTWUINIG-UHFFFAOYSA-N,CC(c1ccc(OC#N)cc1)c2ccc(OC#N)cc2,-5.2179508887,0.0,1,G1,264.284,3.5581600000000018,72.88300000000004,20.0,4.0,0.0,4.0,4.0,98.0,2.0,0.0,0.0,2.0,66.03999999999999,116.96051560509864,2.15829451317712,589.3616072984779,1,7742,training
-A-1984,dichlorodioctylstannane,"InChI=1S/2C8H17.2ClH.Sn/c2*1-3-5-7-8-6-4-2;;;/h2*1,3-8H2,2H3;2*1H;/q;;;;+2/p-2",SBOSGIJGEHWBKV-UHFFFAOYSA-L,CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC,-5.4150412012,0.0,1,G1,416.06500000000034,7.627200000000006,93.82600000000008,19.0,0.0,0.0,3.0,14.0,116.0,0.0,0.0,0.0,0.0,0.0,132.8741941919422,3.362354107958663,165.58774655092262,1,7742,training
-A-1986,dodecanal,"InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3",HFJRKMMYBMWEAD-UHFFFAOYSA-N,CCCCCCCCCCCC=O,-5.0614595476,0.0,1,G1,184.323,4.106200000000003,57.90800000000005,13.0,1.0,0.0,1.0,10.0,78.0,0.0,0.0,0.0,0.0,17.07,82.91513638623603,2.7919988397452453,99.29759899884874,1,7742,training
-A-1991,"2-ethyl-2-methyl-1,3-dihydroperimidine","InChI=1S/C14H16N2/c1-3-14(2)15-11-8-4-6-10-7-5-9-12(16-14)13(10)11/h4-9,15-16H,3H2,1-2H3",QOYINWMUFFDLBI-UHFFFAOYSA-N,CCC1(C)Nc2cccc3cccc(N1)c23,-3.2477605654,0.0,1,G1,212.296,3.8034000000000017,69.88940000000004,16.0,2.0,2.0,2.0,1.0,82.0,2.0,0.0,1.0,3.0,24.06,95.66672932250546,2.275371791387488,504.6766806253728,1,7742,training
-A-1994,2-(2-{2-[(2-ethylhexanoyl)oxy]ethoxy}ethoxy)ethyl 2-ethylhexanoate,"InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3",FRQDZJMEHSJOPU-UHFFFAOYSA-N,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,-5.4201521344,0.0537823202500002,2,G3,402.5720000000002,4.538800000000004,110.16800000000008,28.0,6.0,0.0,6.0,19.0,166.0,0.0,0.0,0.0,0.0,71.06,171.18026054827345,3.5670471683942484,349.22326730711194,1,7742,training
-A-1995,"2-hydroxy-1-{1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-1,3,3-trimethyl-2,3-dihydro-1H-inden-5-yl}-2-methylpropan-1-one; 2-hydroxy-1-{3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-1,1,3-trimethyl-2,3-dihydro-1H-inden-5-yl}-2-methylpropan-1-one; 2-hydroxy-2-methyl-1-[4-(prop-1-en-2-yl)phenyl]propan-1-one","InChI=1S/2C26H32O4.C13H16O2/c1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)19-13-10-17(14-20(19)23)22(28)25(5,6)30;1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)20-14-17(10-13-19(20)23)22(28)25(5,6)30;1-9(2)10-5-7-11(8-6-10)12(14)13(3,4)15/h2*8-14,29-30H,15H2,1-7H3;5-8,15H,1H2,2-4H3",UKDKXXBYNYCFSX-UHFFFAOYSA-N,CC(=C)c1ccc(cc1)C(=O)C(C)(C)O.CC(C)(O)C(=O)c2ccc(cc2)C3(C)CC(C)(C)c4cc(ccc34)C(=O)C(C)(C)O.CC(C)(O)C(=O)c5ccc(cc5)C6(C)CC(C)(C)c7ccc(cc67)C(=O)C(C)(C)O,-5.8273288792,0.1476388333999998,2,G3,1021.3449999999998,11.835499999999987,298.2534999999999,75.0,10.0,5.0,10.0,13.0,400.0,5.0,0.0,2.0,7.0,186.5,444.5219301766488,2.2017592036490598e-07,3007.615867390725,1,7742,training
-A-1997,"2-(1-amino-9,10-dioxo-9,10-dihydroanthracen-2-yl)-5H,10H-anthra[2,3-d][1,3]oxazole-5,10-dione","InChI=1S/C29H14N2O5/c30-24-18(10-9-17-23(24)28(35)16-8-4-3-7-15(16)25(17)32)29-31-21-11-19-20(12-22(21)36-29)27(34)14-6-2-1-5-13(14)26(19)33/h1-12H,30H2",RHEVAQGXLUQWBM-UHFFFAOYSA-N,Nc1c(ccc2C(=O)c3ccccc3C(=O)c12)c4oc5cc6C(=O)c7ccccc7C(=O)c6cc5n4,-5.4964129822,0.0,1,G1,470.4400000000002,4.627800000000002,130.4714,36.0,7.0,1.0,7.0,1.0,170.0,5.0,0.0,2.0,7.0,120.33,202.7324127621633,1.3854767929175256,1806.7098851437424,1,7742,training
-A-1998,N-(4-ethoxyphenyl)-3-hydroxy-2-naphthamide,"InChI=1S/C19H17NO3/c1-2-23-16-9-7-15(8-10-16)20-19(22)17-11-13-5-3-4-6-14(13)12-18(17)21/h3-12,21H,2H2,1H3,(H,20,22)",FYJKEJZGNQVNLC-UHFFFAOYSA-N,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,-5.311540545400001,0.0,1,G1,307.34900000000005,4.196400000000002,91.17700000000004,23.0,3.0,2.0,4.0,4.0,116.0,3.0,0.0,0.0,3.0,58.56,133.88415146584074,1.835591438638756,840.8625818400062,1,7742,training
-A-1999,"N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-2-naphthamide","InChI=1S/C19H16ClNO4/c1-24-17-10-18(25-2)15(9-14(17)20)21-19(23)13-7-11-5-3-4-6-12(11)8-16(13)22/h3-10,22H,1-2H3,(H,21,23)",XDWATWCCUTYUDE-UHFFFAOYSA-N,COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2O)cc1Cl,-5.3775405806,0.0,1,G1,357.793,4.468300000000003,98.12200000000004,25.0,4.0,2.0,6.0,4.0,128.0,3.0,0.0,0.0,3.0,67.79,149.3009629222293,1.9742074356788424,955.5521119106772,1,7742,training
-A-2000,Vat brown 3,"InChI=1S/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)",AAKMSGQPNUGLAZ-UHFFFAOYSA-N,O=C(Nc1cccc2C(=O)c3c4[nH]c5c(cc(NC(=O)c6ccccc6)c7C(=O)c8ccccc8C(=O)c57)c4ccc3C(=O)c12)c9ccccc9,-5.647161854,0.0,1,G1,665.6610000000003,6.754900000000005,202.07109999999972,51.0,6.0,3.0,9.0,4.0,242.0,9.0,0.0,0.0,9.0,142.26999999999998,285.6434803393224,1.3463121358514456,3199.457301800503,1,7742,training
-A-2001,1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one,"InChI=1S/C16H16O3S/c1-18-13-8-6-12(7-9-13)16(17)11-20-15-5-3-4-14(10-15)19-2/h3-10H,11H2,1-2H3",CXSKVBXJDSVPKS-UHFFFAOYSA-N,COc1ccc(cc1)C(=O)CSc2cccc(OC)c2,-5.284725265,0.0489835065465192,4,G5,288.368,3.6788000000000025,81.04250000000005,20.0,4.0,0.0,4.0,6.0,104.0,2.0,0.0,0.0,2.0,35.53,122.4599883675702,1.9651932716462863,578.530785639665,1,7742,training
-A-2004,"Anthra[2,1,9-mna]naphtho[2,3-h]acridine-5,10,15(16H)-trione","InChI=1S/C31H15NO3/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(35)21-8-4-3-7-20(21)30(23)34/h1-14,32H",HHKPGQSPFVLKMV-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)c3c4Nc5ccc6c7ccccc7C(=O)c8ccc(c4ccc13)c5c68,-5.506567842999999,0.0,1,G1,449.4650000000002,6.043300000000003,144.51669999999984,35.0,3.0,1.0,4.0,0.0,162.0,8.0,0.0,0.0,8.0,67.0,195.88629400285677,1.6719050411948804,2385.6769924073888,1,7742,training
-A-2008,"6-({bis[(5-carboxypentyl)amino]-1,3,5-triazin-2-yl}amino)hexanoic acid","InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27)",BKKWPPMEXIXECW-UHFFFAOYSA-N,OC(=O)CCCCCNc1nc(NCCCCCC(O)=O)nc(NCCCCCC(O)=O)n1,-2.5423613079,1.8734772429590492,4,G4,468.5550000000003,3.0423,123.60750000000009,33.0,9.0,6.0,12.0,21.0,186.0,1.0,0.0,0.0,1.0,186.66,193.1761592290189,2.5054320900765363,625.6602216685291,1,7742,training
-A-2009,2-methyloctyl prop-2-enoate,"InChI=1S/C13H24O2/c1-4-13(14)15-11-9-7-5-6-8-10-12(2)3/h4,12H,1,5-11H2,2-3H3",LVGFPWDANALGOY-UHFFFAOYSA-N,CC(C)CCCCCCCOC(=O)C=C,-5.1999126975,0.0,1,G1,212.333,3.712200000000003,63.69600000000005,15.0,2.0,0.0,2.0,9.0,88.0,0.0,0.0,0.0,0.0,26.3,93.70402069795529,3.0490128685991014,173.3747663937881,1,7742,training
-A-2011,2-methylundecanal,"InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3",NFAVNWJJYQAGNB-UHFFFAOYSA-N,CCCCCCCCCC(C)C=O,-5.151636178,0.0,1,G1,184.323,3.962100000000003,57.83800000000005,13.0,1.0,0.0,1.0,9.0,78.0,0.0,0.0,0.0,0.0,17.07,82.91513638623601,2.948167887963237,109.69210414479323,1,7742,training
-A-2012,"4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline","InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3",OAZWDJGLIYNYMU-UHFFFAOYSA-N,CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,-5.458398412699999,0.0,1,G1,373.5440000000001,5.064800000000004,123.25200000000008,28.0,3.0,0.0,3.0,6.0,146.0,3.0,0.0,0.0,3.0,9.72,169.37968734301143,2.0443525259677444,754.1475457503358,1,7742,training
-A-2013,digadolinium(3+) ion trioxalate,"InChI=1S/3C2H2O4.2Gd/c3*3-1(4)2(5)6;;/h3*(H,3,4)(H,5,6);;/q;;;2*+3/p-6",SQORATIMOBOFKR-UHFFFAOYSA-H,[Gd+3].[Gd+3].[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O,-5.648400548200001,0.3302053143352448,6,G5,578.5540000000003,-10.5414,30.041999999999994,20.0,12.0,0.0,14.0,0.0,112.0,0.0,0.0,0.0,0.0,240.78,172.6811203229811,-5.3571428295918366e-08,281.0851869626513,1,7742,training
-A-2016,"1,8-bis(phenylsulfanyl)-9,10-dihydroanthracene-9,10-dione",InChI=1S/C26H16O2S2/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-16H,CNRPDCKHCGUKDK-UHFFFAOYSA-N,O=C1c2cccc(Sc3ccccc3)c2C(=O)c4c(Sc5ccccc5)cccc14,-5.517335043099999,0.0,1,G1,424.5460000000001,6.764400000000005,120.879,30.0,4.0,0.0,4.0,4.0,144.0,4.0,0.0,1.0,5.0,34.14,182.89600306377105,1.621491385053882,1167.9742921107668,1,7742,training
-A-2019,"4,4'-cyclohexane-1,1-diylbis(2-methylphenol)","InChI=1S/C20H24O2/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(22)15(2)13-17/h6-9,12-13,21-22H,3-5,10-11H2,1-2H3",SVOBELCYOCEECO-UHFFFAOYSA-N,Cc1cc(ccc1O)C2(CCCCC2)c3ccc(O)c(C)c3,-5.3715223063,0.0,1,G1,296.41,4.964840000000005,89.55260000000004,22.0,2.0,2.0,2.0,2.0,116.0,2.0,1.0,1.0,3.0,40.46,131.99067059159665,2.148016562416033,628.6017541173309,1,7742,training
-A-2022,calcium 3-hydroxy-4-[(E)-2-(4-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalene-2-carboxylate,"InChI=1S/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,19H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-16-;",WANIKCLUTOABTP-LRZQPWDCSA-L,[Ca++].Cc1ccc(N\N=C\2C(=O)C(=Cc3ccccc23)C([O-])=O)c(c1)[S]([O-])(=O)=O,-5.5486422223,0.1901056208499998,2,G3,424.4470000000002,0.0505199999999999,99.48890000000002,28.0,8.0,1.0,10.0,4.0,138.0,2.0,0.0,1.0,3.0,138.79,190.2597184734787,2.8033304522669224e-06,1138.5148745463796,1,7742,training
-A-2025,"1,4-bis(2-ethylhexyl) (2E)-but-2-enedioate","InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+",ROPXFXOUUANXRR-BUHFOSPRSA-N,CCCCC(CC)COC(=O)\C=C\C(=O)OCC(CC)CCCC,-5.4565752567,0.96223762835,2,G2,340.5040000000002,5.061800000000005,97.67000000000009,24.0,4.0,0.0,4.0,14.0,140.0,0.0,0.0,0.0,0.0,52.60000000000001,147.53368282828214,4.039404235710348,328.6503493057081,1,7742,training
-A-2026,"2,2-dimethylpropane-1,3-diyl dibenzoate","InChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3",DYJIIMFHSZKBDY-UHFFFAOYSA-N,CC(C)(COC(=O)c1ccccc1)COC(=O)c2ccccc2,-5.4227803586,0.0094017819000002,2,G3,312.365,3.726600000000003,87.23000000000005,23.0,4.0,0.0,4.0,6.0,120.0,2.0,0.0,0.0,2.0,52.6,135.59322678543856,1.823626740336025,590.0845347710139,1,7742,training
-A-2030,(ethoxymethoxy)cyclododecane,"InChI=1S/C15H30O2/c1-2-16-14-17-15-12-10-8-6-4-3-5-7-9-11-13-15/h15H,2-14H2,1H3",VQNUNMBDOKEZHS-UHFFFAOYSA-N,CCOCOC1CCCCCCCCCCC1,-5.335319967699999,0.0,1,G1,242.40299999999988,4.670300000000005,72.15300000000006,17.0,2.0,0.0,2.0,4.0,102.0,0.0,1.0,1.0,1.0,18.46,107.06969993486663,2.170986572017207,147.00080941905125,1,7742,training
-A-2032,"2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol","InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3",VEORPZCZECFIRK-UHFFFAOYSA-N,CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2,-5.6941064111,0.6358970423412383,7,G4,543.875,6.4737000000000045,99.1416,21.0,2.0,2.0,6.0,2.0,112.0,2.0,0.0,0.0,2.0,40.46,156.64198159570824,2.614907029381243,605.3051847914574,1,7742,training
-A-2033,bis(3-methylbutyl) phthalate,"InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3",JANBFCARANRIKJ-UHFFFAOYSA-N,CC(C)CCOC(=O)c1ccccc1C(=O)OCCC(C)C,-5.444898910599999,0.0,1,G1,306.40200000000004,4.092400000000004,85.91700000000006,22.0,4.0,0.0,4.0,8.0,122.0,1.0,0.0,0.0,1.0,52.60000000000001,132.3608431513576,2.6763110482800374,446.6154526366281,1,7742,training
-A-2035,zinc bis(diethyldithiocarbamate),"InChI=1S/2C5H11NS2.Zn/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2",RKQOSDAEEGPRER-UHFFFAOYSA-L,[Zn++].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S,-5.5333331166,0.0,1,G1,361.9420000000001,2.317500000000001,85.76800000000004,17.0,4.0,0.0,7.0,4.0,96.0,0.0,0.0,0.0,0.0,6.48,140.46025041511305,-2.1777777428641986e-07,184.48257857242325,1,7742,training
-A-2036,tetraphenyl m-phenylene bis(phosphate),"InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H",OWICEWMBIBPFAH-UHFFFAOYSA-N,O=[P](Oc1ccccc1)(Oc2ccccc2)Oc3cccc(O[P](=O)(Oc4ccccc4)Oc5ccccc5)c3,-5.7380720068,1.4478127811807482,4,G4,574.4620000000002,8.9764,151.1909999999997,40.0,8.0,0.0,10.0,12.0,202.0,5.0,0.0,0.0,5.0,89.52000000000001,231.44027266974447,1.406034041768831,1391.5070122980462,1,7742,training
-A-2037,9H-carbazole,"InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H",UJOBWOGCFQCDNV-UHFFFAOYSA-N,[nH]1c2ccccc2c3ccccc13,-5.2104276195,0.1288503563082886,3,G5,167.21099999999998,3.3211000000000013,55.804700000000025,13.0,0.0,1.0,1.0,0.0,62.0,3.0,0.0,0.0,3.0,15.79,76.00389260398168,2.642438259907001,512.8841359099093,1,7742,training
-A-2039,"1,2-dicyclohexyl benzene-1,2-dicarboxylate","InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2",VOWAEIGWURALJQ-UHFFFAOYSA-N,O=C(OC1CCCCC1)c2ccccc2C(=O)OC3CCCCC3,-5.5126055421,0.2978027710500002,2,G3,330.4240000000002,4.665600000000004,91.01900000000006,24.0,4.0,0.0,4.0,4.0,130.0,1.0,2.0,2.0,3.0,52.60000000000001,143.07906507309238,1.6657948843748238,517.7565100703199,1,7742,training
-A-2042,"(9Z)-N,N-bis(2-hydroxyethyl)octadec-9-enamide","InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h9-10,24-25H,2-8,11-21H2,1H3/b10-9+",LPMBTLLQQJBUOO-MDZDMXLPSA-N,CCCCCCCC/C=C/CCCCCCCC(=O)N(CCO)CCO,-5.567720212,0.0,1,G1,369.5900000000001,4.837100000000006,110.20360000000008,26.0,3.0,2.0,4.0,19.0,154.0,0.0,0.0,0.0,0.0,60.77000000000001,161.22325567261325,3.3930235634029,325.3490495594844,1,7742,training
-A-2043,"1,3-diethyl 2-({4-[3-ethoxy-2-(ethoxycarbonyl)-3-oxoprop-1-en-1-yl]phenyl}methylidene)propanedioate","InChI=1S/C22H26O8/c1-5-27-19(23)17(20(24)28-6-2)13-15-9-11-16(12-10-15)14-18(21(25)29-7-3)22(26)30-8-4/h9-14H,5-8H2,1-4H3",YUOKTNQLLUHUEK-UHFFFAOYSA-N,CCOC(=O)C(=Cc1ccc(cc1)C=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,-5.6216352692,0.0,1,G1,418.4420000000003,2.705800000000001,108.92800000000004,30.0,8.0,0.0,8.0,10.0,162.0,1.0,0.0,0.0,1.0,105.20000000000005,174.99154020367683,3.216129253403321,709.0442171079859,1,7742,training
-A-2045,2-phenylethyl (2E)-3-phenylprop-2-enoate,"InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+",MJQVZIANGRDJBT-VAWYXSNFSA-N,O=C(OCCc1ccccc1)/C=C/c2ccccc2,-5.4019396274,0.14074915555,2,G3,252.313,3.4857000000000022,76.58100000000005,19.0,2.0,0.0,2.0,5.0,96.0,2.0,0.0,0.0,2.0,26.3,112.89867219491045,1.7467859348215091,529.7032274575292,1,7742,training
-A-2046,N-(2-hydroxyethyl)octadecanamide,"InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)",OTGQIQQTPXJQRG-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)NCCO,-5.5152815814,0.0,1,G1,327.553,5.356400000000005,99.64150000000008,23.0,2.0,2.0,3.0,18.0,138.0,0.0,0.0,0.0,0.0,49.33,144.17876923721298,3.036229911974311,243.7961725803002,1,7742,training
-A-2047,N-(4-chlorophenyl)-3-hydroxy-2-naphthamide,"InChI=1S/C17H12ClNO2/c18-13-5-7-14(8-6-13)19-17(21)15-9-11-3-1-2-4-12(11)10-16(15)20/h1-10,20H,(H,19,21)",OHAXNCGNVGGWSO-UHFFFAOYSA-N,Oc1cc2ccccc2cc1C(=O)Nc3ccc(Cl)cc3,-5.4738386427,0.0,1,G1,297.741,4.451100000000001,85.018,21.0,2.0,2.0,4.0,2.0,104.0,3.0,0.0,0.0,3.0,49.33,126.34398823442233,1.9342579478836075,812.637985586735,1,7742,training
-A-2053,2-bromo-N-[4-chloro-2-(2-fluorobenzoyl)phenyl]acetamide,"InChI=1S/C15H10BrClFNO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)",WUZSFIKFFXBHMB-UHFFFAOYSA-N,Fc1ccccc1C(=O)c2cc(Cl)ccc2NC(=O)CBr,-5.5693457861,0.0075190873999999,2,G3,370.6050000000001,4.043500000000002,83.7082,21.0,2.0,1.0,6.0,4.0,108.0,2.0,0.0,0.0,2.0,46.17,133.79257928789568,2.468304659305612,705.8230148514472,1,7742,training
-A-2057,12-hydroxyoctadecanoic acid,"InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",ULQISTXYYBZJSJ-UHFFFAOYSA-N,CCCCCCC(O)CCCCCCCCCCC(O)=O,-5.4883700889,0.0,1,G1,300.4829999999999,5.303300000000005,88.57160000000007,21.0,2.0,2.0,3.0,16.0,126.0,0.0,0.0,0.0,0.0,57.53,130.6932565770077,3.119176987458335,228.5033283848444,1,7742,training
-A-2062,barium 3-hydroxy-4-[(4-methyl-2-sulphonatophenyl)azo]-2-naphthoate,"InChI=1S/C18H14N2O6S.Ba/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,19H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-16-;",LPMJODPDQRKJEH-LRZQPWDCSA-L,[Ba++].Cc1ccc(N\N=C\2C(=O)C(=Cc3ccccc23)C([O-])=O)c(c1)[S]([O-])(=O)=O,-5.7351471063,0.6795109712999996,2,G2,521.6970000000002,0.0505199999999999,99.48890000000002,28.0,8.0,1.0,10.0,4.0,138.0,2.0,0.0,1.0,3.0,138.79,200.7200910365774,2.8033304522669224e-06,1138.5148745463796,1,7742,training
-A-2063,4-{2-[4-(cyanooxy)phenyl]propan-2-yl}phenyl cyanate,"InChI=1S/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3",AHZMUXQJTGRNHT-UHFFFAOYSA-N,CC(C)(c1ccc(OC#N)cc1)c2ccc(OC#N)cc2,-5.4695583775,0.0,1,G1,278.311,3.732260000000003,77.49400000000004,21.0,4.0,0.0,4.0,4.0,104.0,2.0,0.0,0.0,2.0,66.03999999999999,123.32545771949523,2.278812873453361,628.0553464876677,1,7742,training
-A-2065,lauronitrile,"InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3",VXCUURYYWGCLIH-UHFFFAOYSA-N,CCCCCCCCCCCC#N,-5.2899699473,0.0,1,G1,181.323,4.430880000000004,57.45700000000005,13.0,1.0,0.0,1.0,9.0,76.0,0.0,0.0,0.0,0.0,23.79,83.14619396766098,2.8036102232171927,123.57639132285338,1,7742,training
-A-2073,1-chloro-4-(4-chlorobenzenesulfonyl)benzene,"InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H",GPAPPPVRLPGFEQ-UHFFFAOYSA-N,Clc1ccc(cc1)[S](=O)(=O)c2ccc(Cl)cc2,-5.5236360799,0.0,1,G1,287.167,3.826200000000002,68.35580000000003,17.0,2.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,34.14,109.72042816111092,2.4961289671937283,565.0601341830188,1,7742,training
-A-2077,"1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine","InChI=1S/C20H36N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18,21-22H,7-10H2,1-6H3",ZJNLYGOUHDJHMG-UHFFFAOYSA-N,CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1,-5.5751336546,0.7068671379500002,2,G2,304.52200000000005,6.159800000000006,100.75540000000008,22.0,2.0,2.0,2.0,10.0,126.0,1.0,0.0,0.0,1.0,24.06,137.64031708826553,2.386947201191402,355.6732005069588,1,7742,training
-A-2079,2-cyclododecylpropan-1-ol,"InChI=1S/C15H30O/c1-14(13-16)15-11-9-7-5-3-2-4-6-8-10-12-15/h14-16H,2-13H2,1H3",WKHTUDYDJUHYMK-UHFFFAOYSA-N,CC(CO)C1CCCCCCCCCCC1,-5.451794108500001,0.0,1,G1,226.4039999999999,4.535700000000005,70.52680000000007,16.0,1.0,1.0,1.0,2.0,96.0,0.0,1.0,1.0,1.0,20.23,101.63684322804886,2.297380987578415,143.51394111779547,1,7742,training
-A-2083,methyl undec-10-enoate,"InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3",KISVAASFGZJBCY-UHFFFAOYSA-N,COC(=O)CCCCCCCCC=C,-5.3975153521,0.0,1,G1,198.30599999999995,3.4662000000000024,59.14900000000004,14.0,2.0,0.0,2.0,9.0,82.0,0.0,0.0,0.0,0.0,26.3,87.33907858355865,2.984750350744548,152.40071895207583,1,7742,training
-A-2087,"2,6-di-tert-butyl-4-methylphenol","InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3",NLZUEZXRPGMBCV-UHFFFAOYSA-N,Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-5.462311288,0.159617263549796,5,G5,220.356,4.295620000000003,70.24380000000005,16.0,1.0,1.0,1.0,0.0,90.0,1.0,0.0,0.0,1.0,20.23,99.51011590126242,3.507848337934589,353.8715828475769,1,7742,training
-A-2088,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl prop-2-enoate 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl prop-2-enoate 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl prop-2-enoate","InChI=1S/C17H7F25O2.C15H7F21O2.C13H7F17O2.C11H7F13O2/c1-2-5(43)44-4-3-6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)42;1-2-5(37)38-4-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36;1-2-5(31)32-4-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30;1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2;2H,1,3-4H2;2H,1,3-4H2;2H,1,3-4H2",HXKIEMJEEMWSAX-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C,-6.4814770267,0.0,1,G1,2272.680000000001,27.00160000000004,285.6160000000005,140.0,8.0,0.0,84.0,44.0,832.0,0.0,0.0,0.0,0.0,105.20000000000002,712.7511085920886,-8.955579742443009e-07,4231.446250719309,1,7742,training
-A-2089,"2,4,6-tris(butan-2-yl)phenol","InChI=1S/C18H30O/c1-7-12(4)15-10-16(13(5)8-2)18(19)17(11-15)14(6)9-3/h10-14,19H,7-9H2,1-6H3",LAVMWOGIDKQCDK-UHFFFAOYSA-N,CCC(C)c1cc(C(C)CC)c(O)c(c1)C(C)CC,-5.5497933448,0.5851308576999998,2,G2,262.43699999999995,5.932700000000007,84.22480000000006,19.0,1.0,1.0,1.0,6.0,108.0,1.0,0.0,0.0,1.0,20.23,118.60494224445226,3.374419947424018,377.1464645198251,1,7742,training
-A-2091,N-phenylnaphthalen-2-amine,"InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H",KEQFTVQCIQJIQW-UHFFFAOYSA-N,N(c1ccccc1)c2ccc3ccccc3c2,-5.4959148461,0.0,1,G1,219.287,4.583400000000003,73.67270000000003,17.0,1.0,1.0,1.0,2.0,82.0,3.0,0.0,0.0,3.0,12.03,100.72002404090424,1.961246717577175,629.1061251510306,1,7742,training
-A-2095,"2,6,10-trimethylundec-9-enal","InChI=1S/C14H26O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h7,11,13-14H,5-6,8-10H2,1-4H3",UEGBWDUVDAKUGA-UHFFFAOYSA-N,CC(CCCC(C)C=O)CCC=C(C)C,-5.496890424,0.0,1,G1,210.361,4.3742000000000045,66.90800000000004,15.0,1.0,0.0,1.0,8.0,88.0,0.0,0.0,0.0,0.0,17.07,94.95541758284496,3.446713603601744,189.5153812453624,1,7742,training
-A-2096,"N-(1,4-dimethylpentyl)-N'-phenylbenzene-1,4-diamine","InChI=1S/C19H26N2/c1-15(2)9-10-16(3)20-18-11-13-19(14-12-18)21-17-7-5-4-6-8-17/h4-8,11-16,20-21H,9-10H2,1-3H3",UHJVLUYSDYOULM-UHFFFAOYSA-N,CC(C)CCC(C)Nc1ccc(Nc2ccccc2)cc1,-5.6248375610000005,0.0,1,G1,282.43100000000004,5.666800000000005,93.32340000000006,21.0,2.0,2.0,2.0,7.0,112.0,2.0,0.0,0.0,2.0,24.06,128.14281649355337,1.8681683313643485,517.0224340821791,1,7742,training
-A-2097,(5Z)-cyclohexadec-5-en-1-one,"InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2/b8-6-",ABRIMXGLNHCLIP-VURMDHGXSA-N,O=C1CCCCCCCCCC\C=C/CCC1,-5.560732278400001,0.2440583195000001,2,G3,236.39899999999997,5.196600000000005,74.16800000000005,17.0,1.0,0.0,1.0,0.0,98.0,0.0,0.0,1.0,1.0,17.07,106.67947065810895,2.187739377081556,217.5650683358713,1,7742,training
-A-2100,1-methyl-4-(propan-2-yl)cyclohexane,"InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3",CFJYNSNXFXLKNS-UHFFFAOYSA-N,CC1CCC(CC1)C(C)C,-5.3545731075,0.1726134462499997,2,G3,140.26999999999998,3.468700000000003,45.96000000000002,10.0,0.0,0.0,0.0,1.0,60.0,0.0,1.0,1.0,1.0,0.0,65.01789890386979,2.259902596224093,86.2114326716684,1,7742,training
-A-2101,barium(2+) ion bis(5-chloro-2-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-4-methylbenzene-1-sulfonate),"InChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,19H,1H3,(H,22,23,24);/q;;+2/p-2/b2*20-17-;",JNIGYQOBELCEIZ-MAKDUZDQSA-L,[Ba++].Cc1cc(N\N=C\2C(=O)C=Cc3ccccc23)c(cc1Cl)[S]([O-])(=O)=O.Cc4cc(N\N=C\5C(=O)C=Cc6ccccc56)c(cc4Cl)[S]([O-])(=O)=O,-6.156487599,0.9071261934979716,5,G4,888.954,5.548440000000005,195.3437999999997,51.0,12.0,2.0,17.0,6.0,256.0,4.0,0.0,2.0,6.0,197.32,343.4607002754186,2.243076845362726e-07,2261.317942691076,1,7742,training
-A-2104,(2R)-heptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate (2S)-heptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate,"InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3",COYBRKAVBMYYSF-UHFFFAOYSA-N,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,-5.7479695323,0.0859871628120714,4,G5,335.8310000000001,4.779000000000004,91.94400000000006,23.0,4.0,0.0,5.0,8.0,124.0,2.0,0.0,0.0,2.0,48.42,141.30907344768733,1.908833851857749,659.7567984804331,1,7742,training
-A-2106,2-[(2-hydroxyethyl)(octadecyl)amino]ethan-1-ol,"InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h24-25H,2-22H2,1H3",NDLNTMNRNCENRZ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCN(CCO)CCO,-5.7752741917,0.0,1,G1,357.62300000000005,5.534500000000007,110.15760000000007,25.0,3.0,2.0,3.0,21.0,152.0,0.0,0.0,0.0,0.0,43.7,157.75133660475376,3.1327607939821114,230.0671091689631,1,7742,training
-A-2110,(10Z)-1-oxacycloheptadec-10-en-2-one,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1-",QILMAYXCYBTEDM-IWQZZHSRSA-N,O=C1CCCCCCC\C=C/CCCCCCO1,-5.629397554600001,0.0,1,G1,252.39799999999997,4.780600000000004,75.50300000000006,18.0,2.0,0.0,2.0,0.0,104.0,0.0,0.0,1.0,1.0,26.3,111.79301588761584,2.168809346986403,211.25145951469784,1,7742,training
-A-2113,"methyl 2-amino-4-[(2,5-dichlorophenyl)carbamoyl]benzoate","InChI=1S/C15H12Cl2N2O3/c1-22-15(21)10-4-3-9(7-13(10)18)19-14(20)11-6-8(16)2-5-12(11)17/h2-7H,18H2,1H3,(H,19,20)",PDWBHZYCNIOXCB-UHFFFAOYSA-N,COC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1N,-5.7900649855,0.0,1,G1,339.17800000000005,3.6145000000000014,86.60910000000001,22.0,4.0,2.0,7.0,3.0,114.0,2.0,0.0,0.0,2.0,81.42,136.51619843272934,2.236680792383185,747.562573088626,1,7742,training
-A-2115,1-{[3-(triethoxysilyl)propyl]sulfanyl}octan-1-one,"InChI=1S/C17H36O4SSi/c1-5-9-10-11-12-14-17(18)22-15-13-16-23(19-6-2,20-7-3)21-8-4/h5-16H2,1-4H3",JPPLPDOXWBVPCW-UHFFFAOYSA-N,CCCCCCCC(=O)SCCC[Si](OCC)(OCC)OCC,-5.8326804614,1.3589966208499995,2,G2,364.6240000000002,5.045200000000005,100.89700000000008,23.0,5.0,0.0,6.0,16.0,138.0,0.0,0.0,0.0,0.0,44.760000000000005,147.9545655042068,3.9259474554365448,272.7473823146275,1,7742,training
-A-2117,"1,1':3',1''-terphenyl-2'-ol","InChI=1S/C18H14O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h1-13,19H",ATGFTMUSEPZNJD-UHFFFAOYSA-N,Oc1c(cccc1c2ccccc2)c3ccccc3,-5.6839101049,0.0,1,G1,246.30900000000003,4.726200000000004,78.97880000000005,19.0,1.0,1.0,1.0,2.0,92.0,3.0,0.0,0.0,3.0,20.23,112.33982528382106,2.1529889837491285,614.8173163228438,1,7742,training
-A-2119,"2-{[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxy}ethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate","InChI=1S/C50H66O8/c1-45(2,3)35-25-31(15-19-39(35)51)49(13,32-16-20-40(52)36(26-32)46(4,5)6)29-43(55)57-23-24-58-44(56)30-50(14,33-17-21-41(53)37(27-33)47(7,8)9)34-18-22-42(54)38(28-34)48(10,11)12/h15-22,25-28,51-54H,23-24,29-30H2,1-14H3",JOWXNCPELQZFHF-UHFFFAOYSA-N,CC(C)(C)c1cc(ccc1O)C(C)(CC(=O)OCCOC(=O)CC(C)(c2ccc(O)c(c2)C(C)(C)C)c3ccc(O)c(c3)C(C)(C)C)c4ccc(O)c(c4)C(C)(C)C,-6.2014353624,0.0,1,G1,795.07,10.877799999999992,231.2871999999992,58.0,8.0,4.0,8.0,11.0,314.0,4.0,0.0,0.0,4.0,133.52,345.81825037988614,1.59590031435355,1852.79240546497,1,7742,training
-A-2122,"(1-methylethyl)-1,1'-biphenyl","InChI=1S/C15H16/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-12H,1-2H3",KWSHGRJUSUJPQD-UHFFFAOYSA-N,CC(C)c1ccc(cc1)c2ccccc2,-5.609857774299999,0.1391421917977879,3,G5,196.293,4.477000000000004,65.96700000000004,15.0,0.0,0.0,0.0,2.0,76.0,2.0,0.0,0.0,2.0,0.0,91.58332366875082,2.3212483183989283,409.55111534016135,1,7742,training
-A-2126,"4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline","InChI=1S/C21H30N2/c1-5-16-10-14(11-17(6-2)20(16)22)9-15-12-18(7-3)21(23)19(8-4)13-15/h10-13H,5-9,22-23H2,1-4H3",NWIVYGKSHSJHEF-UHFFFAOYSA-N,CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,-5.8485879471,0.0,1,G1,310.48500000000007,4.691400000000003,102.02680000000004,23.0,2.0,2.0,2.0,6.0,124.0,2.0,0.0,0.0,2.0,52.04,140.45275774915592,2.425750084259508,576.7263045116879,1,7742,training
-A-2129,2-[4-(2-{4-[2-(prop-2-enoyloxy)ethoxy]phenyl}propan-2-yl)phenoxy]ethyl prop-2-enoate,"InChI=1S/C25H28O6/c1-5-23(26)30-17-15-28-21-11-7-19(8-12-21)25(3,4)20-9-13-22(14-10-20)29-16-18-31-24(27)6-2/h5-14H,1-2,15-18H2,3-4H3",XWUNIDGEMNBBAQ-UHFFFAOYSA-N,CC(C)(c1ccc(OCCOC(=O)C=C)cc1)c2ccc(OCCOC(=O)C=C)cc2,-5.999481603,0.0,1,G1,424.4930000000002,4.228500000000004,118.31400000000006,31.0,6.0,0.0,6.0,12.0,164.0,2.0,0.0,0.0,2.0,71.06,182.63076386646344,1.897749061133072,807.7331652105435,1,7742,training
-A-2131,"Benzenamine, N-phenyl-, styrenated","InChI=1S/C28H27N/c1-21(23-9-5-3-6-10-23)25-13-17-27(18-14-25)29-28-19-15-26(16-20-28)22(2)24-11-7-4-8-12-24/h3-22,29H,1-2H3",BRWSDEFCJGIRLV-UHFFFAOYSA-N,CC(c1ccccc1)c2ccc(Nc3ccc(cc3)C(C)c4ccccc4)cc2,-5.9641687617,0.0,1,G1,377.53100000000006,7.733800000000007,124.08470000000004,29.0,1.0,1.0,1.0,6.0,144.0,4.0,0.0,0.0,4.0,12.03,173.61231637888346,1.4287919863650238,932.165538323895,1,7742,training
-A-2132,"1,3-dimethyl-5-propylbenzene; 6,6,22,22-tetrabutyloctapentacontane; anthracene; phenylbenzene; tetraheptacontane","InChI=1S/2C74H150.C14H10.C12H10.C11H16/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-49-53-56-59-63-71-74(67-17-11-5,68-18-12-6)72-64-60-57-54-51-48-45-47-50-52-55-58-62-70-73(65-15-9-3,66-16-10-4)69-61-14-8-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-5-11-7-9(2)6-10(3)8-11/h7-72H2,1-6H3;3-74H2,1-2H3;1-10H;1-10H;6-8H,4-5H2,1-3H3",UPDSRWJBVPKSST-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCC)(CCCC)CCCCCCCCCCCCCCCC(CCCC)(CCCC)CCCCC.CCCc1cc(C)cc(C)c1.c2ccc(cc2)c3ccccc3.c4ccc5cc6ccccc6cc5c4,-6.8063026109,0.5972571709500003,2,G2,2560.7229999999945,68.54113999999966,850.6470000000047,185.0,0.0,0.0,0.0,141.0,1076.0,6.0,0.0,0.0,6.0,0.0,1165.8254829179602,9.592920685926265e-07,3977.4450416239615,1,7742,training
-A-2135,"2,6-diethylanthracene; 9,9-dipropylicosane; tricosane","InChI=1S/C26H54.C23H48.C18H18/c1-5-9-11-13-15-16-17-19-21-25-26(22-7-3,23-8-4)24-20-18-14-12-10-6-2;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-3-13-5-7-15-12-18-10-14(4-2)6-8-16(18)11-17(15)9-13/h5-25H2,1-4H3;3-23H2,1-2H3;5-12H,3-4H2,1-2H3",XIJNZQQUHMHCIW-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCC(CCC)(CCC)CCCCCCCC.CCc1ccc2cc3cc(CC)ccc3cc2c1,-6.3644088649,0.5972571708999999,2,G2,925.6969999999994,24.58060000000004,310.601,67.0,0.0,0.0,0.0,43.0,388.0,3.0,0.0,0.0,3.0,0.0,422.1483265530457,5.085029704976383e-07,1372.1698401021797,1,7742,training
-A-2136,2-ethylhexyl benzoate,"InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3",UADWUILHKRXHMM-UHFFFAOYSA-N,CCCCC(CC)COC(=O)c1ccccc1,-5.767784581,0.0,1,G1,234.339,4.059800000000004,70.03050000000005,17.0,2.0,0.0,2.0,7.0,94.0,1.0,0.0,0.0,1.0,26.3,103.9909494786171,2.362420164809228,318.9535215198018,1,7742,training
-A-2137,"3,3,5-trimethylcyclohexyl 2-hydroxybenzoate","InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3",WSSJONWNBBTCMG-UHFFFAOYSA-N,CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O,-5.816819421799999,0.0,1,G1,262.349,3.763800000000004,74.10630000000005,19.0,3.0,1.0,3.0,2.0,104.0,1.0,1.0,1.0,2.0,46.53,114.1442941916805,2.05082105408112,464.8167793881726,1,7742,training
-A-2138,"5,9-diethylhexadecane; anthracene; icosane","InChI=1S/2C20H42.C14H10/c1-5-9-11-12-13-16-20(8-4)18-14-17-19(7-3)15-10-6-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h19-20H,5-18H2,1-4H3;3-20H2,1-2H3;1-10H",KESSGIXNZDGGFC-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCC.CCCCCCCC(CC)CCCC(CC)CCCC.c1ccc2cc3ccccc3cc2c1,-6.2691310175,0.5972571709500003,2,G2,743.3460000000002,19.800799999999988,250.22199999999884,54.0,0.0,0.0,0.0,32.0,310.0,3.0,0.0,0.0,3.0,0.0,339.40407906589013,4.097646947820834e-07,1051.8482014232666,1,7742,training
-A-2140,"methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-nitrobenzoate","InChI=1S/C15H10Cl2N2O5/c1-24-15(21)10-4-2-8(6-13(10)19(22)23)14(20)18-12-7-9(16)3-5-11(12)17/h2-7H,1H3,(H,18,20)",BVBSCSYCFCDVEU-UHFFFAOYSA-N,COC(=O)c1ccc(cc1[N+]([O-])=O)C(=O)Nc2cc(Cl)ccc2Cl,-5.965154646,0.0,1,G1,369.1600000000001,3.940500000000002,88.85110000000002,24.0,5.0,1.0,9.0,4.0,124.0,2.0,0.0,0.0,2.0,98.54,145.82928345821642,2.3613597422481107,838.6092784121422,1,7742,training
-A-2142,"3,7-dimethyloct-6-en-1-yl (2E)-2-methylbut-2-enoate","InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6+",UCFQYMKLDPWFHZ-MKMNVTDBSA-N,C\C=C(/C)C(=O)OCCC(C)CCC=C(C)C,-5.7917926889,0.0,1,G1,238.37099999999995,4.268400000000004,72.83600000000006,17.0,2.0,0.0,2.0,7.0,98.0,0.0,0.0,0.0,0.0,26.3,105.7443018945642,3.679636507051684,283.2969451036391,1,7742,training
-A-2143,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylprop-2-enoate","InChI=1S/C12H9F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1,3-4H2,2H3",CDXFIRXEAJABAZ-UHFFFAOYSA-N,CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,-6.058168845700001,0.4771212547499996,2,G3,432.17599999999993,5.234600000000002,61.18,27.0,2.0,0.0,15.0,8.0,160.0,0.0,0.0,0.0,0.0,26.3,141.49103882159966,5.8047502879384645,576.3343060906911,1,7742,training
-A-2147,tetradecan-1-ol,"InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3",HLZKNKRTKFSKGZ-UHFFFAOYSA-N,CCCCCCCCCCCCCCO,-5.787142557,0.3016184953459265,7,G5,214.39299999999997,4.679800000000005,68.16380000000005,15.0,1.0,1.0,1.0,12.0,92.0,0.0,0.0,0.0,0.0,20.23,96.2777322671815,2.8079257388805243,89.51182269698971,1,7742,training
-A-2149,diphenyl 4-(propan-2-yl)phenyl phosphate phenyl bis[4-(propan-2-yl)phenyl] phosphate triphenyl phosphate tris[4-(propan-2-yl)phenyl] phosphate,"InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3",ANVREEJNGJMLOV-UHFFFAOYSA-N,CC(C)c1ccc(O[P](=O)(Oc2ccc(cc2)C(C)C)Oc3ccc(cc3)C(C)C)cc1,-6.1371343954,0.0230760621999994,2,G3,452.5310000000002,8.701700000000004,131.08350000000002,32.0,4.0,0.0,5.0,9.0,170.0,3.0,0.0,0.0,3.0,44.760000000000005,191.72031692419023,1.8665041806686111,899.8212602767087,1,7742,training
-A-2150,trichloro(octyl)stannane,"InChI=1S/C8H17.3ClH.Sn/c1-3-5-7-8-6-4-2;;;;/h1,3-8H2,2H3;3*1H;/q;;;;+3/p-3",INTLMJZQCBRQAT-UHFFFAOYSA-K,CCCCCCCC[Sn](Cl)(Cl)Cl,-6.0107803553,0.0,1,G1,338.294,5.002200000000004,61.496000000000045,12.0,0.0,0.0,4.0,7.0,74.0,0.0,0.0,0.0,0.0,0.0,90.97638677574533,3.009208079324262,100.96632017383187,1,7742,training
-A-2151,"N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine","InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2",DEQZTKGFXNUBJL-UHFFFAOYSA-N,C1CCC(CC1)NSc2sc3ccccc3n2,-5.9171426801,0.1234849867844242,3,G5,264.41900000000004,4.225700000000003,75.48570000000004,17.0,4.0,1.0,4.0,3.0,90.0,2.0,1.0,1.0,3.0,24.92,109.96525015504238,1.6372019750951292,455.88004875061137,1,7742,training
-A-2154,"3-[(7Z)-pentadec-7-en-1-yl]phenol; 3-[(7Z,10Z)-pentadeca-7,10,14-trien-1-yl]phenol; 3-[(7Z,10Z)-pentadeca-7,10-dien-1-yl]phenol; 3-pentadecylphenol","InChI=1S/C21H36O.C21H34O.C21H32O.C21H30O/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3;8-9,15,17-19,22H,2-7,10-14,16H2,1H3;5-6,8-9,15,17-19,22H,2-4,7,10-14,16H2,1H3;2,5-6,8-9,15,17-19,22H,1,3-4,7,10-14,16H2/b;9-8-;2*6-5-,9-8-",BQLBNJKYLGWYQM-ZWUGTYOTSA-N,CCCCCCCCCCCCCCCc1cccc(O)c1.CCCCCCC\C=C/CCCCCCc2cccc(O)c2.CCCC/C=C\C\C=C/CCCCCCc3cccc(O)c3.Oc4cccc(CCCCCC\C=C/C/C=C\CCC=C)c4,-6.5970388257,0.2437198757500005,2,G3,1205.976,26.759600000000063,389.45920000000166,88.0,4.0,4.0,4.0,51.0,492.0,4.0,0.0,0.0,4.0,80.92,542.5560228777515,5.866666548398991e-07,2280.0125966889395,1,7742,training
-A-2155,N-(2-ethoxyphenyl)-N'-(2-ethylphenyl)ethanediamide,"InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22)",YIMHRDBSVCPJOV-UHFFFAOYSA-N,CCOc1ccccc1NC(=O)C(=O)Nc2ccccc2CC,-6.0175466725,0.0,1,G1,312.3690000000001,3.2249000000000017,90.69040000000004,23.0,3.0,2.0,5.0,5.0,120.0,2.0,0.0,0.0,2.0,67.42999999999999,135.2144638087512,2.074000729231524,698.1709828705707,1,7742,training
-A-2157,oxacyclohexadecan-2-one,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,FKUPPRZPSYCDRS-UHFFFAOYSA-N,O=C1CCCCCCCCCCCCCCO1,-5.9037897228,0.7248168605810893,3,G4,240.38699999999992,4.614500000000004,70.98000000000006,17.0,2.0,0.0,2.0,0.0,100.0,0.0,1.0,1.0,1.0,26.3,106.1176768054035,2.1124110421554065,171.36084112383594,1,7742,training
-A-2162,aluminium(3+) ion tris(N-nitroso-N-oxidoaniline),InChI=1S/3C6H5N2O2.Al/c3*9-7-8(10)6-4-2-1-3-5-6;/h3*1-5H;/q3*-1;+3,PMSRCBOGDIMQAT-UHFFFAOYSA-N,[Al+3].[O-]N(N=O)c1ccccc1.[O-]N(N=O)c2ccccc2.[O-]N(N=O)c3ccccc3,-6.1946491089,0.0,1,G1,438.3360000000001,4.635800000000003,120.003,31.0,9.0,0.0,13.0,6.0,156.0,3.0,0.0,0.0,3.0,167.19,186.94968860969863,4.28571424877551e-07,760.7996874029737,1,7742,training
-A-2167,"N,N-diethyl-4-[(E)-2-phenyldiazen-1-yl]aniline","InChI=1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3",SJJISKLXUJVZOA-UHFFFAOYSA-N,CCN(CC)c1ccc(cc1)N=Nc2ccccc2,-5.9821152675,0.0,1,G1,253.349,4.948200000000004,80.62100000000004,19.0,3.0,0.0,3.0,5.0,98.0,2.0,0.0,0.0,2.0,27.96,114.1548772978399,2.086339079358203,513.4501262125178,1,7742,training
-A-2169,"2-ethyl-9,10-dihydroanthracene-9,10-dione","InChI=1S/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3",SJEBAWHUJDUKQK-UHFFFAOYSA-N,CCc1ccc2C(=O)c3ccccc3C(=O)c2c1,-5.9842424969,0.0,1,G1,236.27,3.0244000000000018,69.12700000000002,18.0,2.0,0.0,2.0,1.0,88.0,2.0,0.0,1.0,3.0,34.14,105.26547882970574,2.2684291257338125,668.5472200566021,1,7742,training
-A-2172,(4-methyl-4-phenylpent-1-en-2-yl)benzene,"InChI=1S/C18H20/c1-15(16-10-6-4-7-11-16)14-18(2,3)17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3",ZOKCNEIWFQCSCM-UHFFFAOYSA-N,CC(C)(CC(=C)c1ccccc1)c2ccccc2,-6.0118424704,0.0,1,G1,236.35800000000003,5.067700000000004,79.56100000000005,18.0,0.0,0.0,0.0,4.0,92.0,2.0,0.0,0.0,2.0,0.0,109.9885469797564,2.1651245395776497,506.2492784614167,1,7742,training
-A-2175,(2R)-2-ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate (2S)-2-ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate,"InChI=1S/2C18H26O3/c2*1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h2*8-13,15H,4-7,14H2,1-3H3/b2*13-10+/t2*15-/m10/s1",AKRXZXNNMQZCSA-IVGCKTBMSA-N,CCCC[C@H](CC)COC(=O)/C=C/c1ccc(OC)cc1.CCCC[C@@H](CC)COC(=O)/C=C/c2ccc(OC)cc2,-6.4216084134,0.3648194120499997,2,G3,580.8060000000004,8.936000000000005,172.5859999999995,42.0,6.0,0.0,6.0,18.0,232.0,2.0,0.0,0.0,2.0,71.06,253.65095827835535,4.199999808428581e-07,954.0631804451048,1,7742,training
-A-2176,"1,4-dimethyl 2-[(E)-2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl]benzene-1,4-dicarboxylate","InChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-12-5-7-14-16(9-12)24-21(31)23-14)26-25-15-8-11(19(29)32-2)4-6-13(15)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)",KEZJTZQNDCLRDB-UHFFFAOYSA-N,COC(=O)c1ccc(C(=O)OC)c(c1)N=NC(C(C)=O)C(=O)Nc2ccc3NC(=O)Nc3c2,-6.3140693713,0.0,1,G1,453.4110000000002,2.1093999999999995,115.65510000000002,33.0,9.0,3.0,12.0,7.0,170.0,3.0,0.0,0.0,3.0,172.14,185.54984816175957,1.8983317460140268,1338.267208249254,1,7742,training
-A-2177,2-decyloxirane,"InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-12-11-13-12/h12H,2-11H2,1H3",MPGABYXKKCLIRW-UHFFFAOYSA-N,CCCCCCCCCCC1CO1,-5.923156849500001,0.0,1,G1,184.323,3.916000000000003,56.967000000000056,13.0,1.0,0.0,1.0,9.0,78.0,0.0,1.0,1.0,1.0,12.53,82.86132836216991,1.6344124392929746,107.69210414479322,1,7742,training
-A-2178,2-dodecyloxirane,"InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-14/h14H,2-13H2,1H3",IOHJQSFEAYDZGF-UHFFFAOYSA-N,CCCCCCCCCCCCC1CO1,-5.9846848009,0.3217263382499999,2,G3,212.37699999999995,4.696200000000004,66.20100000000006,15.0,1.0,0.0,1.0,11.0,90.0,0.0,1.0,1.0,1.0,12.53,95.59121259096314,1.6182570532012817,129.30039002532132,1,7742,training
-A-2181,"2-[1-(2-hydroxy-3,5-dimethylphenyl)-2-methylpropyl]-4,6-dimethylphenol","InChI=1S/C20H26O2/c1-11(2)18(16-9-12(3)7-14(5)19(16)21)17-10-13(4)8-15(6)20(17)22/h7-11,18,21-22H,1-6H3",SZAQZZKNQILGPU-UHFFFAOYSA-N,CC(C)C(c1cc(C)cc(C)c1O)c2cc(C)cc(C)c2O,-6.1673406199,0.0,1,G1,298.426,5.119380000000006,91.84260000000005,22.0,2.0,2.0,2.0,3.0,118.0,2.0,0.0,0.0,2.0,40.46,132.99650174512587,2.7251183452454715,641.8388115595045,1,7742,training
-A-2183,"1,3-dimethyl 5-[(E)-2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl]benzene-1,3-dicarboxylate","InChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-13-4-5-15-16(9-13)24-21(31)23-15)26-25-14-7-11(19(29)32-2)6-12(8-14)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)",IHRACTUONPFMSI-UHFFFAOYSA-N,COC(=O)c1cc(cc(c1)C(=O)OC)N=NC(C(C)=O)C(=O)Nc2ccc3NC(=O)Nc3c2,-6.3777384512,0.0,1,G1,453.4110000000002,2.1093999999999995,115.65510000000002,33.0,9.0,3.0,12.0,7.0,170.0,3.0,0.0,0.0,3.0,172.14,185.54984816175957,1.8696961800407863,1304.0172082492545,1,7742,training
-A-2184,"5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one","InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3",MBNGWHIJMBWFHU-UHFFFAOYSA-N,COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2,-6.1987525576,0.0,1,G1,300.266,2.5854,79.46640000000001,22.0,6.0,3.0,6.0,2.0,112.0,3.0,0.0,0.0,3.0,100.13,123.99768938184054,2.241391565590648,925.802728559792,1,7742,training
-A-2186,"tris(2-[bis(2-hydroxyethyl)amino]ethan-1-ol); 6-({bis[(5-carboxypentyl)amino]-1,3,5-triazin-2-yl}amino)hexanoic acid","InChI=1S/C21H36N6O6.3C6H15NO3/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33;3*8-4-1-7(2-5-9)3-6-10/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27);3*8-10H,1-6H2",CAQVCPKFGUCELS-UHFFFAOYSA-N,OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO.OC(=O)CCCCCNc1nc(NCCCCCC(O)=O)nc(NCCCCCC(O)=O)n1,-6.6832011337,0.0,1,G1,916.1249999999992,-2.161800000000005,236.69969999999927,63.0,21.0,15.0,24.0,39.0,372.0,1.0,0.0,0.0,1.0,378.44999999999993,371.19021552911954,-9.656603249332524e-07,993.215929250872,1,7742,training
-A-2187,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate","InChI=1S/C11H7F13O2/c1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2",VPKQPPJQTZJZDB-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C,-6.354159334099999,0.0,1,G1,418.14900000000017,4.844500000000002,56.56300000000002,26.0,2.0,0.0,15.0,8.0,154.0,0.0,0.0,0.0,0.0,26.3,135.12609670720306,5.846860266638834,534.6985935957281,1,7742,training
-A-2188,bis(8-methylnonyl) phenyl phosphite,"InChI=1S/C26H47O3P/c1-24(2)18-12-7-5-9-16-22-27-30(29-26-20-14-11-15-21-26)28-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3",SXXILWLQSQDLDL-UHFFFAOYSA-N,CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1,-6.382029914199999,0.3217805640499995,2,G3,438.6330000000002,9.3187,130.97400000000005,30.0,3.0,0.0,4.0,20.0,174.0,1.0,0.0,0.0,1.0,27.69,187.83057725120472,2.1678707463877176,454.4268691113173,1,7742,training
-A-2190,oxotitanium; sulfuric acid,"InChI=1S/H2O4S.O.Ti/c1-5(2,3)4;;/h(H2,1,2,3,4);;",ZYPJORZNHDXKSD-UHFFFAOYSA-N,O[S](O)(=O)=O.O=[Ti],-5.9613942775,0.1022239954224851,3,G5,161.94499999999996,-0.7740999999999998,14.8639,7.0,3.0,2.0,7.0,0.0,42.0,0.0,0.0,0.0,0.0,91.67,52.02806713260095,0.0,102.04184397996642,1,7742,training
-A-2193,"2-methyl-9,10-dihydroanthracene-9,10-dione","InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3",NJWGQARXZDRHCD-UHFFFAOYSA-N,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1,-6.1171462485,0.0,1,G1,222.243,2.770420000000001,64.48600000000002,17.0,2.0,0.0,2.0,0.0,82.0,2.0,0.0,1.0,3.0,34.14,98.90053671530912,2.3304909398632216,653.7214377553814,1,7742,training
-A-2200,"1-N,4-N-diphenylbenzene-1,4-diamine","InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H",UTGQNNCQYDRXCH-UHFFFAOYSA-N,N(c1ccccc1)c2ccc(Nc3ccccc3)cc2,-6.239449641499999,0.0,1,G1,260.34000000000003,5.173800000000004,85.89140000000003,20.0,2.0,2.0,2.0,4.0,98.0,3.0,0.0,0.0,3.0,24.06,118.64531589884116,1.6862843995225325,585.5180499526653,1,7742,training
-A-2201,"2,6-dimethyl naphthalene-2,6-dicarboxylate","InChI=1S/C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-8H,1-2H3",GYUVMLBYMPKZAZ-UHFFFAOYSA-N,COC(=O)c1ccc2cc(ccc2c1)C(=O)OC,-6.211736201,0.0448657142000001,2,G3,244.246,2.4130000000000003,66.62700000000002,18.0,4.0,0.0,4.0,2.0,92.0,2.0,0.0,0.0,2.0,52.60000000000001,104.1229707679199,2.48058883057574,560.9701430031515,1,7742,training
-A-2206,"1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione","InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H",GUEIZVNYDFNHJU-UHFFFAOYSA-N,Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12,-6.2534935167,0.0853916607426202,6,G5,240.214,1.8732,63.07860000000002,18.0,4.0,2.0,4.0,0.0,88.0,2.0,0.0,1.0,3.0,74.6,102.12406210530456,2.4094150669454457,640.9353339687133,1,7742,training
-A-2210,"1,2-bis(propan-2-yl)naphthalene","InChI=1S/C16H20/c1-11(2)14-10-9-13-7-5-6-8-15(13)16(14)12(3)4/h5-12H,1-4H3",IAUKWGFWINVWKS-UHFFFAOYSA-N,CC(C)c1ccc2ccccc2c1C(C)C,-6.2301136188,0.0477607960273211,3,G5,212.336,5.086600000000004,72.12600000000005,16.0,0.0,0.0,0.0,2.0,84.0,2.0,0.0,0.0,2.0,0.0,98.3027203376118,2.789289725212396,492.3645117435043,1,7742,training
-A-2214,dioctylstannanone,"InChI=1S/2C8H17.O.Sn/c2*1-3-5-7-8-6-4-2;;/h2*1,3-8H2,2H3;;",LQRUPWUPINJLMU-UHFFFAOYSA-N,CCCCCCCC[Sn](=O)CCCCCCCC,-6.4785159933,0.4486688290499998,2,G3,361.1580000000003,6.129400000000007,82.80650000000007,18.0,1.0,0.0,2.0,14.0,108.0,0.0,0.0,0.0,0.0,17.07,122.24357046268518,3.124621332555885,161.9357738214561,1,7742,training
-A-2217,"4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one","InChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25)",SEHQVBVJJRRRSG-UHFFFAOYSA-N,COc1ccc(cc1)N2CCN(CC2)c3ccc(cc3)N4C=NNC4=O,-6.4889092646,0.0,1,G1,351.41,1.8958,101.60470000000004,26.0,6.0,1.0,7.0,4.0,134.0,3.0,1.0,1.0,4.0,66.39,150.98608705794356,1.4101444851379632,906.1074680681232,1,7742,training
-A-2218,"1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea","InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)",ICUTUKXCWQYESQ-UHFFFAOYSA-N,Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,-6.4577264198,0.5206963426,2,G2,315.587,5.290800000000002,80.5554,19.0,1.0,2.0,6.0,2.0,98.0,2.0,0.0,0.0,2.0,41.13,125.02448458786247,2.0064249016293974,599.3373665151105,1,7742,training
-A-2221,"1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane","InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3",NALFRYPTRXKZPN-UHFFFAOYSA-N,CC1CC(C)(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C,-6.4806607684,0.4603078406482507,4,G5,302.45500000000004,5.022300000000005,83.37300000000008,21.0,4.0,0.0,4.0,4.0,126.0,0.0,1.0,1.0,1.0,36.92,129.88526525415017,2.87240301325283,317.67972077346747,1,7742,training
-A-2229,"1,1'-(2,3-dimethylbutane-2,3-diyl)dibenzene","InChI=1S/C18H22/c1-17(2,15-11-7-5-8-12-15)18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3",HGTUJZTUQFXBIH-UHFFFAOYSA-N,CC(C)(c1ccccc1)C(C)(C)c2ccccc2,-6.4741688972,0.0,1,G1,238.374,4.942000000000005,78.93600000000005,18.0,0.0,0.0,0.0,3.0,94.0,2.0,0.0,0.0,2.0,0.0,110.67815001194066,2.466536212709305,442.5762240913669,1,7742,training
-A-2231,2-(benzyloxy)naphthalene,"InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2",WLTCCDHHWYAMCG-UHFFFAOYSA-N,C(Oc1ccc2ccccc2c1)c3ccccc3,-6.4776739787,0.2303654192999999,2,G3,234.298,4.418800000000003,74.72200000000004,18.0,1.0,0.0,1.0,3.0,88.0,3.0,0.0,0.0,3.0,9.23,106.6486492011997,1.78737619501489,643.8355604705517,1,7742,training
-A-2233,3-hydroxy-N-(3-nitrophenyl)-2-naphthamide,"InChI=1S/C17H12N2O4/c20-16-9-12-5-2-1-4-11(12)8-15(16)17(21)18-13-6-3-7-14(10-13)19(22)23/h1-10,20H,(H,18,21)",YZJSKRBKHCLMQC-UHFFFAOYSA-N,Oc1cc2ccccc2cc1C(=O)Nc3cccc(c3)[N+]([O-])=O,-6.6438656239,0.0,1,G1,308.293,3.7059000000000015,86.66240000000003,23.0,4.0,2.0,6.0,3.0,114.0,3.0,0.0,0.0,3.0,92.47,130.69369773004044,1.9276302759247497,921.3653597122112,1,7742,training
-A-2236,"bis(2,4-dichloro-5-nitrophenyl) carbonate",InChI=1S/C13H4Cl4N2O7/c14-5-1-7(16)11(3-9(5)18(21)22)25-13(20)26-12-4-10(19(23)24)6(15)2-8(12)17/h1-4H,CVUDBPILLYLOSC-UHFFFAOYSA-N,[O-][N+](=O)c1cc(OC(=O)Oc2cc(c(Cl)cc2Cl)[N+]([O-])=O)c(Cl)cc1Cl,-6.8129074612,0.0,1,G1,441.99400000000014,5.694400000000001,92.8848,26.0,7.0,0.0,13.0,4.0,136.0,2.0,0.0,0.0,2.0,121.81,163.7610683515414,2.273897320748215,861.6939412100224,1,7742,training
-A-2240,octadec-9-en-1-yl dihydrogen phosphate,"InChI=1S/C18H36O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5(2,3)4/h9-10,19H,2-8,11-18H2,1H3;(H3,1,2,3,4)/b10-9-;",JGVOASSDYQIBIF-KVVVOXFISA-N,CCCCCCCC\C=C/CCCCCCCCO.O[P](O)(O)=O,-6.785897843300001,0.0,1,G1,366.4789999999999,5.087600000000009,100.80070000000003,24.0,2.0,4.0,6.0,15.0,146.0,0.0,0.0,0.0,0.0,97.99,147.98604077717602,0.0,293.51958274693,1,7742,training
-A-2241,4-tert-butylphenol; formaldehyde,"InChI=1S/C10H14O.CH2O/c1-10(2,3)8-4-6-9(11)7-5-8;1-2/h4-7,11H,1-3H3;1H2",LZDOYVMSNJBLIM-UHFFFAOYSA-N,CC(C)(C)c1ccc(O)cc1.C=O,-6.4939402067,0.0,1,G1,180.247,2.5048000000000004,53.92780000000004,13.0,2.0,1.0,2.0,0.0,72.0,1.0,0.0,0.0,1.0,37.3,79.21770069724901,6.709090223541395e-07,243.7879433053778,1,7742,training
-A-2244,"1-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]naphthalen-2-ol","InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,19H,1-2H3/b20-18-",YPXOPAFVVHXQDP-ZZEZOPTASA-N,Cc1ccc(N\N=C2/C(=O)C=Cc3ccccc23)c(C)c1,-6.7054442976,0.0,1,G1,276.33900000000006,3.7155400000000025,86.55870000000003,21.0,3.0,1.0,3.0,2.0,104.0,2.0,0.0,1.0,3.0,41.46,123.55955861597408,1.956098407831308,772.5378359710456,1,7742,training
-A-2245,methyl myristate,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",ZAZKJZBWRNNLDS-UHFFFAOYSA-N,CCCCCCCCCCCCCC(=O)OC,-6.6497381608,0.0,1,G1,242.40299999999996,4.8605000000000045,73.09400000000007,17.0,2.0,0.0,2.0,12.0,102.0,0.0,0.0,0.0,0.0,26.3,107.12350795893272,2.961268147138321,166.3047548779843,1,7742,training
-A-2248,N-{2-[(2-benzamidophenyl)disulfanyl]phenyl}benzamide,"InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)",ZHMIOPLMFZVSHY-UHFFFAOYSA-N,O=C(Nc1ccccc1SSc2ccccc2NC(=O)c3ccccc3)c4ccccc4,-6.9782870605,1.1109243747999995,2,G2,456.59200000000016,6.990600000000005,133.38839999999993,32.0,4.0,2.0,6.0,7.0,158.0,4.0,0.0,0.0,4.0,58.2,194.401520670866,1.4669001835366384,1117.701721115278,1,7742,training
-A-2250,"N,N-DIBUTYLDODECANAMIDE","InChI=1S/C20H41NO/c1-4-7-10-11-12-13-14-15-16-17-20(22)21(18-8-5-2)19-9-6-3/h4-19H2,1-3H3",MFARGUPPFBTESX-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)N(CCCC)CCCC,-7.016412076799999,0.0,1,G1,311.5540000000001,6.336100000000007,98.24000000000008,22.0,1.0,0.0,2.0,16.0,132.0,0.0,0.0,0.0,0.0,20.31,139.5945069716123,3.613822572992725,231.86174320100943,1,7742,training
-A-2251,(2-methoxy-5-nitrophenyl) acetate,"InChI=1S/C9H9NO5/c1-6(11)15-9-5-7(10(12)13)3-4-8(9)14-2/h3-5H,1-2H3",XBFBLYSAWSLPRY-UHFFFAOYSA-N,COc1ccc(cc1OC(C)=O)[N+]([O-])=O,-2.9466040673,0.0,1,G1,211.173,1.5286999999999995,50.957400000000014,15.0,5.0,0.0,6.0,3.0,80.0,1.0,0.0,0.0,1.0,78.66999999999999,85.56781774424411,3.123368127282912,401.4892192028794,1,7742,training
-A-2252,Copper; methanesulfonic acid,"InChI=1S/CH4O3S.Cu/c1-5(2,3)4;/h1H3,(H,2,3,4);",SDFNZYMSEOUVIF-UHFFFAOYSA-N,[Cu].C[S](O)(=O)=O,0.7323301822,0.0,1,G1,159.653,-0.4985,17.472600000000003,6.0,2.0,1.0,5.0,0.0,43.0,0.0,0.0,0.0,0.0,54.37,46.96350731009093,0.0,93.96160537041904,1,7742,training
-A-2253,4-methylbenzoyl 4-methylbenzene-1-carboperoxoate,"InChI=1S/C16H14O4/c1-11-3-7-13(8-4-11)15(17)19-20-16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3",AGKBXKFWMQLFGZ-UHFFFAOYSA-N,Cc1ccc(cc1)C(=O)OOC(=O)c2ccc(C)cc2,-6.798351882,0.0,1,G1,270.284,3.232240000000002,73.18900000000004,20.0,4.0,0.0,4.0,2.0,102.0,2.0,0.0,0.0,2.0,52.6,116.42769575798702,1.9437578090816647,554.4300614555088,1,7742,training
-A-2255,2-cyclohexyl-6-[(3-cyclohexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol,"InChI=1S/C27H36O2/c1-18-13-22(26(28)24(15-18)20-9-5-3-6-10-20)17-23-14-19(2)16-25(27(23)29)21-11-7-4-8-12-21/h13-16,20-21,28-29H,3-12,17H2,1-2H3",AKNMPWVTPUHKCG-UHFFFAOYSA-N,Cc1cc(Cc2cc(C)cc(C3CCCCC3)c2O)c(O)c(c1)C4CCCCC4,-6.9790342734,0.5478041517932838,5,G4,392.5830000000002,7.400840000000007,120.14560000000006,29.0,2.0,2.0,2.0,4.0,156.0,2.0,2.0,2.0,4.0,40.46,175.5394342388437,1.6671198869995685,783.8268980429561,1,7742,training
-A-2257,"1,2-bis(2-ethylhexyl) benzene-1,2-dicarboxylate","InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",BJQHLKABXJIVAM-UHFFFAOYSA-N,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,-6.9789083532000005,0.6138293590016048,7,G4,390.5640000000003,6.433000000000007,113.61900000000009,28.0,4.0,0.0,4.0,14.0,158.0,1.0,0.0,0.0,1.0,52.60000000000001,170.55049583773723,2.690590456464838,530.7228097510647,1,7742,training
-A-2258,"1,2-bis(propan-2-yl)benzene; 1,3-bis(propan-2-yl)benzene; 1,4-bis(propan-2-yl)benzene","InChI=1S/C12H18/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-10H,1-4H3",OKIRBHVFJGXOIS-UHFFFAOYSA-N,CC(C)c1ccccc1C(C)C,-6.6027992709,0.0,1,G1,162.27599999999995,3.9334000000000033,54.62000000000005,12.0,0.0,0.0,0.0,2.0,66.0,1.0,0.0,0.0,1.0,0.0,75.6210558058766,3.086388778868778,218.9701524320101,1,7742,training
-A-2259,"1,3-diisopropylbenzene","InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3",UNEATYXSUBPPKP-UHFFFAOYSA-N,CC(C)c1cccc(c1)C(C)C,-6.6027992709,0.0,1,G1,162.27599999999995,3.9334000000000033,54.62000000000005,12.0,0.0,0.0,0.0,2.0,66.0,1.0,0.0,0.0,1.0,0.0,75.6210558058766,2.95842190964212,222.7201524320101,1,7742,training
-A-2260,"(Z)-N-(1,3-dihydroxyoctadecan-2-yl)octadec-9-enamide","InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17-",MJQIARGPQMNBGT-ZCXUNETKSA-N,CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCC\C=C/CCCCCCCC,-6.4517618811,0.0,1,G1,565.9680000000003,10.343199999999996,174.78729999999962,40.0,3.0,3.0,4.0,32.0,238.0,0.0,0.0,0.0,0.0,69.56,250.12247378757047,3.575734366002712,536.1362882991057,1,7742,training
-A-2262,hexadecanoic acid,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",IPCSVZSSVZVIGE-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC(O)=O,-6.806908841,0.0,1,G1,256.42999999999995,5.552300000000005,77.94780000000007,18.0,1.0,1.0,2.0,14.0,108.0,0.0,0.0,0.0,0.0,37.3,113.1691385960185,2.9229656090325555,177.93577382145608,1,7742,training
-A-2268,3-octanoyloxypropyl octanoate,"InChI=1S/C19H36O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-17H2,1-2H3",XBBMJUWOCGWHRP-UHFFFAOYSA-N,CCCCCCCC(=O)OCCCOC(=O)CCCCCCC,-7.516526119400001,0.0,1,G1,328.4930000000001,5.183900000000006,93.28700000000008,23.0,4.0,0.0,4.0,16.0,136.0,0.0,0.0,0.0,0.0,52.6,141.8583437460698,3.299477983838683,261.09419995128235,1,7742,training
-A-2271,N-ethyl-N-{2-[1-(2-methylpropoxy)ethoxy]ethyl}-4-[(E)-2-phenyldiazen-1-yl]aniline,"InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3",BATVZJPOLFSGTD-UHFFFAOYSA-N,CCN(CCOC(C)OCC(C)C)c1ccc(cc1)N=Nc2ccccc2,-7.0905037661,0.0,1,G1,369.509,5.963500000000006,111.15100000000004,27.0,5.0,0.0,5.0,11.0,146.0,2.0,0.0,0.0,2.0,46.42,162.57162044323326,1.8319596539513563,671.7170623577776,1,7742,training
-A-2272,zirconium(4+) ion diphosphate,"InChI=1S/4H3O4P.3Zr/c4*1-5(2,3)4;;;/h4*(H3,1,2,3,4);;;/q;;;;3*+4/p-12",LEHFSLREWWMLPU-UHFFFAOYSA-B,[Zr+4].[Zr+4].[Zr+4].[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O,-7.3381588933,1.3879820748700695,3,G4,653.5520000000004,-11.3059,30.426,23.0,16.0,0.0,23.0,0.0,128.0,0.0,0.0,0.0,0.0,345.0,184.8658228700457,-2.8444444368395062e-08,291.9826350521752,1,7742,training
-A-2274,"1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione","InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3",XNEFYCZVKIDDMS-UHFFFAOYSA-N,COc1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)C(C)(C)C,-7.060548154299999,0.0,1,G1,310.39300000000003,4.448400000000004,91.41400000000006,23.0,3.0,0.0,3.0,5.0,120.0,2.0,0.0,0.0,2.0,43.370000000000005,136.8446236703283,2.068724403131613,689.1617995042972,1,7742,training
-A-2282,"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","InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",GZSOSUNBTXMUFQ-YFAPSIMESA-N,COc1ccc(cc1O)C2=CC(=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,-7.505541952200001,0.0,1,G1,608.5490000000003,-1.0897000000000006,143.4184,43.0,15.0,8.0,15.0,7.0,234.0,3.0,2.0,2.0,5.0,238.2,242.7906821265489,1.3618119207500037,1507.492076090512,1,7742,training
-A-2287,docosanoic acid,"InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)",UKMSUNONTOPOIO-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCC(O)=O,-7.3281144602,1.74742501085,2,G2,340.59200000000004,7.892900000000008,105.6498000000001,24.0,1.0,1.0,2.0,20.0,144.0,0.0,0.0,0.0,0.0,37.3,151.35879128239813,2.9653789386426435,250.35446975062405,1,7742,training
-A-2288,3-phenylpropyl benzoate,"InChI=1S/C16H16O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2",ONPVMQLRVWKFFL-UHFFFAOYSA-N,O=C(OCCCc1ccccc1)c2ccccc2,-4.8009737888,0.0,1,G1,240.302,3.476200000000002,71.48750000000004,18.0,2.0,0.0,2.0,5.0,92.0,2.0,0.0,0.0,2.0,26.3,107.2233331126981,1.7154979320476862,476.9648515208871,1,7742,training
-A-2289,2-methylheptan-1-ol,"InChI=1S/C8H18O/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3",QZESEQBMSFFHRY-UHFFFAOYSA-N,CCCCCC(C)CO,-2.5281270707,0.0,1,G1,130.231,2.1951000000000005,40.3918,9.0,1.0,1.0,1.0,5.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,2.8766225950797444,52.52932501298081,1,7742,training
-A-2292,palladium (II) di(4-oxopent-2-en-2-oate),"InChI=1S/2C5H7O2.Pd/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2",PLYDYQGKZLDFTI-UHFFFAOYSA-N,[Pd++].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O,-7.438461096699999,0.0,1,G1,304.63800000000003,0.7348799999999998,51.32400000000003,15.0,4.0,0.0,5.0,4.0,88.0,0.0,0.0,0.0,0.0,68.28,103.45491589617484,-1.7999999750625006e-07,195.80694332859096,1,7742,training
-A-2293,"3,4,9,10-Perylenetetracarboxylic diimide","InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)",KJOLVZJFMDVPGB-UHFFFAOYSA-N,O=C1NC(=O)c2ccc3c4ccc5C(=O)NC(=O)c6ccc(c7ccc1c2c37)c4c56,-7.591458633999999,0.0,1,G1,390.35400000000016,3.0162000000000013,118.81740000000002,30.0,4.0,2.0,6.0,0.0,140.0,7.0,0.0,0.0,7.0,99.86,164.5648244322474,1.9470579005489248,1796.5553620600522,1,7742,training
-A-2294,"1-hydroxy-4-[(4-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione","InChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3",LJFWQNJLLOFIJK-UHFFFAOYSA-N,Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)cc1,-7.5491813124,0.0,1,G1,329.3550000000001,4.219620000000003,95.87550000000005,25.0,4.0,2.0,4.0,2.0,122.0,3.0,0.0,1.0,4.0,66.4,144.3017268571772,1.880584531135968,1019.8111975374048,1,7742,training
-A-2295,oxygen(-2) anion; zirconium(+4) cation; sulfate,"InChI=1S/H2O4S.O.Zr/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;-2;+4/p-2",QRTRRDMHGTZPBF-UHFFFAOYSA-L,[O--].[Zr+4].[O-][S]([O-])(=O)=O,-7.706047479099999,0.0,1,G1,203.286,-1.4592999999999998,11.1611,7.0,4.0,0.0,7.0,0.0,40.0,0.0,0.0,0.0,0.0,108.76,59.735193570732825,-7.999999835000003e-08,91.24856184822198,1,7742,training
-A-2298,octadecane,"InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3",RZJRJXONCZWCBN-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC,-7.6275399492,0.0,1,G1,254.5019999999999,7.267800000000007,85.22000000000008,18.0,0.0,0.0,0.0,15.0,110.0,0.0,0.0,0.0,0.0,0.0,116.94326697257192,2.862306209193584,112.0,1,7742,training
-A-2301,"2-ethylhexyl 4-({bis[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzoate","InChI=1S/C48H66N6O6/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54)",JGUMTYWKIBJSTN-UHFFFAOYSA-N,CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(cc3)C(=O)OCC(CC)CCCC)nc(Nc4ccc(cc4)C(=O)OCC(CC)CCCC)n2)cc1,-8.2164783763,0.3823215958508873,4,G5,823.0919999999999,12.221999999999984,239.76659999999916,60.0,12.0,3.0,12.0,27.0,324.0,4.0,0.0,0.0,4.0,153.65999999999997,356.58985530871286,1.485749355584545,1657.3090105606504,1,7742,training
-A-2304,methyl palmitate,"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",FLIACVVOZYBSBS-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC(=O)OC,-7.8300382351,0.0,1,G1,270.45699999999994,5.640700000000005,82.32800000000007,19.0,2.0,0.0,2.0,14.0,114.0,0.0,0.0,0.0,0.0,26.3,119.85339218772596,2.969254449003075,189.7010862108803,1,7742,training
-A-2308,"2,2-dimethyl-1,3-dihydroperimidine","InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3",DETLTZYXZWIXIB-UHFFFAOYSA-N,CC1(C)Nc2cccc3cccc(N1)c23,-2.9298988951,0.0,1,G1,198.269,3.4133000000000013,65.27240000000003,15.0,2.0,2.0,2.0,0.0,76.0,2.0,0.0,1.0,3.0,24.06,89.30178720810885,2.362182776100162,486.29703304949766,1,7742,training
-A-2309,potassium 16-methylheptadecanoate,"InChI=1S/C18H36O2.K/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h17H,3-16H2,1-2H3,(H,19,20);/q;+1/p-1",NGNZTXNWCGRXKL-UHFFFAOYSA-M,[K+].CC(C)CCCCCCCCCCCCCCC([O-])=O,-8.1469015236,3.8701451360749375,3,G4,322.574,1.8576999999999984,84.48300000000008,21.0,2.0,0.0,3.0,15.0,120.0,0.0,0.0,0.0,0.0,40.13,174.82158752017426,0.0,217.26386583101493,1,7742,training
-A-2313,"2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)phenol","InChI=1S/C28H42O2/c1-25(2,3)17-13-19(23(29)21(15-17)27(7,8)9)20-14-18(26(4,5)6)16-22(24(20)30)28(10,11)12/h13-16,29-30H,1-12H3",GDGDLBOVIAWEAD-UHFFFAOYSA-N,CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)c2cc(cc(c2O)C(C)(C)C)C(C)(C)C,-6.889187496900001,0.8621379347999993,2,G2,410.6420000000002,7.954800000000009,130.00760000000005,30.0,2.0,2.0,2.0,1.0,166.0,2.0,0.0,0.0,2.0,40.46,183.9160386602988,3.0271210353001483,857.5506636140519,1,7742,training
-A-2317,1-[(E)-2-(2-methoxyphenyl)diazen-1-yl]naphthalen-2-ol,"InChI=1S/C17H14N2O2/c1-21-16-9-5-4-8-14(16)18-19-17-13-7-3-2-6-12(13)10-11-15(17)20/h2-11,18H,1H3/b19-17-",BBBYRJLYBLPEBL-ZPHPHTNESA-N,COc1ccccc1N\N=C2/C(=O)C=Cc3ccccc23,-8.9260164319,0.0,1,G1,278.311,3.1073000000000013,83.63670000000003,21.0,4.0,1.0,4.0,3.0,104.0,2.0,0.0,1.0,3.0,50.69,122.30816173108435,1.9595082253169287,747.9602572258564,1,7742,training
-A-2318,methyl octadecanoate,"InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3",HPEUJPJOZXNMSJ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)OC,-8.9978390846,0.0,1,G1,298.511,6.420900000000007,91.56200000000008,21.0,2.0,0.0,2.0,16.0,126.0,0.0,0.0,0.0,0.0,26.3,132.5832764165192,2.9775135900228027,213.61189310154845,1,7742,training
-A-2319,"1,2-Benzenedicarboxylic acid, di-C9-11-branched alkyl esters, C10-rich","InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3",ZVFDTKUVRCTHQE-UHFFFAOYSA-N,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,-9.4195398078,0.0,1,G1,446.6720000000004,7.993400000000009,132.08700000000005,32.0,4.0,0.0,4.0,18.0,182.0,1.0,0.0,0.0,1.0,52.60000000000001,196.0102642953237,2.264773913876615,581.0744728730804,1,7742,training
-A-2321,"Propylidynetrimethanol, ethoxylated, esters with acrylic acid","InChI=1S/C21H32O9/c1-5-18(22)28-12-9-25-15-21(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h5-7H,1-3,8-17H2,4H3",MTPIZGPBYCHTGQ-UHFFFAOYSA-N,CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)C=C,-2.687445856,0.91244732695,2,G2,428.4780000000003,1.6202,108.64900000000009,30.0,9.0,0.0,9.0,19.0,170.0,0.0,0.0,0.0,0.0,106.59,177.13512189638158,4.515298451648146,482.60209166559576,1,7742,training
-A-2322,4-[(4-hydroxyphenyl)(pyridin-2-yl)methyl]phenol,"InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H",LJROKJGQSPMTKB-UHFFFAOYSA-N,Oc1ccc(cc1)C(c2ccc(O)cc2)c3ccccn3,-4.523907797200001,0.0,1,G1,277.32300000000004,3.6730000000000023,81.39560000000003,21.0,3.0,2.0,3.0,3.0,104.0,3.0,0.0,0.0,3.0,53.35,122.71864913136018,2.1061486300089007,660.9668514556635,1,7742,training
-A-2324,oxygen(-2) anion; vanadium; pentahydroxide; pentaphosphate,"InChI=1S/5H3O4P.5H2O.5O.6V/c5*1-5(2,3)4;;;;;;;;;;;;;;;;/h5*(H3,1,2,3,4);5*1H2;;;;;;;;;;;/q;;;;;;;;;;5*-2;;;;;;/p-20",DZHUTCDIQDURCC-UHFFFAOYSA-A,[OH-].[OH-].[OH-].[OH-].[OH-].[O--].[O--].[O--].[O--].[O--].[V].[V].[V].[V].[V].[V].[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O,-1.3503637805000002,0.0,1,G1,945.5320000000008,-15.615999999999996,51.14400000000001,41.0,25.0,0.0,41.0,0.0,270.0,0.0,0.0,0.0,0.0,723.7499999999998,298.9155864337759,-5.847953208556695e-09,392.29940054297447,1,7742,training
-A-2326,disilver(1+) carbonate,"InChI=1S/CH2O3.Ag/c2-1(3)4;/h(H2,2,3,4);",LKZMBDSASOBTPN-UHFFFAOYSA-N,[Ag].OC(O)=O,-3.4520216786,0.0,1,G1,169.892,0.2198999999999999,10.6536,5.0,1.0,2.0,4.0,0.0,35.0,0.0,0.0,0.0,0.0,57.53,44.12264348555901,0.0,29.87430298092722,1,7742,training
-A-2329,potassium dodecyl hydrogen phosphate,"InChI=1S/C12H27O4P.K/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H2,13,14,15);/q;+1/p-1",MJHORFXTDAGQEU-UHFFFAOYSA-M,[K+].CCCCCCCCCCCCO[P](O)([O-])=O,-3.7844860574,0.0,1,G1,304.408,0.3885999999999994,67.62130000000005,18.0,3.0,1.0,6.0,12.0,104.0,0.0,0.0,0.0,0.0,69.59,153.9278023899288,0.0,208.2540912373489,1,7742,training
-A-2334,2-(4-phenylbenzoyl)benzoic acid,"InChI=1S/C20H14O3/c21-19(17-8-4-5-9-18(17)20(22)23)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,22,23)",NBYNVBRXIUUSIG-UHFFFAOYSA-N,OC(=O)c1ccccc1C(=O)c2ccc(cc2)c3ccccc3,-4.8282334666,0.0,1,G1,302.329,4.282800000000003,88.71180000000003,23.0,2.0,1.0,3.0,4.0,112.0,3.0,0.0,0.0,3.0,54.37,133.3927537127018,1.940424929631592,849.5699680792155,1,7742,training
-A-2337,2-[(E)-2-(1-cyano-1-methylpropyl)diazen-1-yl]-2-methylbutanenitrile,"InChI=1S/C10H16N4/c1-5-9(3,7-11)13-14-10(4,6-2)8-12/h5-6H2,1-4H3",AVTLBBWTUPQRAY-UHFFFAOYSA-N,CCC(C)(N=NC(C)(CC)C#N)C#N,-2.6961915261,0.0,1,G1,192.266,2.823160000000001,53.47400000000003,14.0,4.0,0.0,4.0,4.0,76.0,0.0,0.0,0.0,0.0,72.3,85.25566726482553,4.761626319375112,266.2243091952653,1,7742,training
-A-2338,(2S)-2-aminopentanedioic acid; 2-(bis(2-hydroxyethyl)amino)ethanol,"InChI=1S/C6H15NO3.C5H9NO4/c8-4-1-7(2-5-9)3-6-10;6-3(5(9)10)1-2-4(7)8/h8-10H,1-6H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1",TUBPSFQENHCYBW-HVDRVSQOSA-N,N[C@@H](CCC(O)=O)C(O)=O.OCCN(CCO)CCO,0.111437809,0.0,1,G1,296.32000000000005,-2.4715999999999974,70.17840000000002,20.0,7.0,6.0,9.0,10.0,120.0,0.0,0.0,0.0,0.0,164.54999999999998,116.78844065360856,0.0,248.89153247518016,1,7742,training
-A-2345,"2-chlorobuta-1,3-diene","InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",YACLQRRMGMJLJV-UHFFFAOYSA-N,ClC(=C)C=C,-2.5509254551,0.0,1,G1,88.53699999999999,1.9249,25.189999999999998,5.0,0.0,0.0,1.0,1.0,28.0,0.0,0.0,0.0,0.0,0.0,36.75813753353254,3.204805417886435,54.66829050039844,1,7742,training
-A-2347,tetrafluoromethane,"InChI=1S/CF4/c2-1(3,4)5",TXEYQDLBPFQVAA-UHFFFAOYSA-N,FC(F)(F)F,-3.6703396281,0.0,1,G1,88.00300000000001,1.4756999999999998,7.163,5.0,0.0,0.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,25.40139263953448,3.0237157840738176,19.11941547876375,1,7742,training
-A-2348,4-(2-phenylpropan-2-yl)phenol,"InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3",QBDSZLJBMIMQRS-UHFFFAOYSA-N,CC(C)(c1ccccc1)c2ccc(O)cc2,-4.0964847072,0.0,1,G1,212.292,3.7181000000000015,66.67680000000004,16.0,1.0,1.0,1.0,2.0,82.0,2.0,0.0,0.0,2.0,20.23,96.37755742094684,2.4257059111812183,454.5534417002411,1,7742,training
-A-2352,methyl methanesulfonate,"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3",MBABOKRGFJTBAE-UHFFFAOYSA-N,CO[S](C)(=O)=O,-0.0419214127999999,0.1505149978,2,G3,110.134,-0.4075999999999999,21.85279999999999,6.0,3.0,0.0,4.0,1.0,38.0,0.0,0.0,0.0,0.0,43.370000000000005,37.05214062957765,3.850621638983669,110.75488750216348,1,7742,training
-A-2355,"2-{3-[(8E)-pentadec-8-en-1-yl]phenoxymethyl}oxirane; 2-{3-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]phenoxymethyl}oxirane; 2-{3-[(8E,11E)-pentadeca-8,11-dien-1-yl]phenoxymethyl}oxirane","InChI=1S/C24H38O2.C24H36O2.C24H34O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22-17-15-18-23(19-22)25-20-24-21-26-24/h7-8,15,17-19,24H,2-6,9-14,16,20-21H2,1H3;4-5,7-8,15,17-19,24H,2-3,6,9-14,16,20-21H2,1H3;2,4-5,7-8,15,17-19,24H,1,3,6,9-14,16,20-21H2/b8-7+;2*5-4+,8-7+",OUKSICCLOBOVAZ-XSBYHUFWSA-N,CCCCCC/C=C/CCCCCCCc1cccc(OCC2CO2)c1.CCC/C=C/C/C=C/CCCCCCCc3cccc(OCC4CO4)c3.C=CC/C=C/C/C=C/CCCCCCCc5cccc(OCC6CO6)c5,-6.0798516889,0.0,1,G1,1069.6499999999994,19.9497,332.6640000000006,78.0,6.0,0.0,6.0,46.0,432.0,3.0,3.0,3.0,6.0,65.28,476.7902877394481,2.523461452674633e-07,2034.6427731758347,1,7742,training
-A-2356,N-phenylaniline; formaldehyde; propan-2-one,"InChI=1S/C12H11N.C3H6O.CH2O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2)4;1-2/h1-10,13H;1-2H3;1H2",AXEXTEASNRDWCD-UHFFFAOYSA-N,CC(C)=O.C=O.N(c1ccccc1)c2ccccc2,-5.969586401,0.0,1,G1,257.333,3.840600000000002,79.64270000000005,19.0,3.0,1.0,3.0,2.0,100.0,2.0,0.0,0.0,2.0,46.17,113.8328344739015,4.665882135610047e-07,413.189853716995,1,7742,training
-A-2359,"ethyl 3,5-dichloro-4-{[(hexadecyloxy)carbonyl]oxy}benzoate","InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3",DFMGMJBWBQNZNK-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(cc1Cl)C(=O)OCC,-7.1338037886,0.0,1,G1,503.5070000000002,9.1668,134.70649999999998,33.0,5.0,0.0,7.0,18.0,188.0,1.0,0.0,0.0,1.0,61.83,209.00045774980072,2.078120330809087,670.2549708593634,1,7742,training
-A-2361,copper(2+) ion bis((9Z)-octadec-9-enoate),"InChI=1S/2C18H34O2.Cu/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;",SVOAENZIOKPANY-CVBJKYQLSA-L,[Cu++].CCCCCCCC\C=C/CCCCCCCC([O-])=O.CCCCCCCC\C=C/CCCCCCCC([O-])=O,-11.9989378619,0.0,1,G1,626.4660000000002,9.5451,168.9179999999996,41.0,4.0,0.0,5.0,30.0,245.0,0.0,0.0,0.0,0.0,80.25999999999999,265.645982097572,-6.876190074993222e-07,523.9279511148906,1,7742,training
-A-2367,cyclohexylbenzene,"InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2",IGARGHRYKHJQSM-UHFFFAOYSA-N,C1CCC(CC1)c2ccccc2,-4.3415022783,0.0,1,G1,160.26000000000002,3.734300000000003,52.26800000000004,12.0,0.0,0.0,0.0,1.0,64.0,1.0,1.0,1.0,2.0,0.0,74.61522465234738,2.082510086938828,219.05344312420405,1,7742,training
-A-2371,"dipotassium disodium 2,4-diamino-5-(2-{2-sulfonato-4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)-3-(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)benzene-1-sulfonate","InChI=1S/C22H24N6O18S6.2K.2Na/c23-20-17(27-26-16-6-5-15(11-18(16)49(33,34)35)48(31,32)10-8-46-52(42,43)44)12-19(50(36,37)38)21(24)22(20)28-25-13-1-3-14(4-2-13)47(29,30)9-7-45-51(39,40)41;;;;/h1-6,11-12H,7-10,23-24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4",WHNCPPZRBQNNEY-UHFFFAOYSA-J,[Na+].[Na+].[K+].[K+].Nc1c(cc(c(N)c1N=Nc2ccc(cc2)[S](=O)(=O)CCO[S]([O-])(=O)=O)[S]([O-])(=O)=O)N=Nc3ccc(cc3[S]([O-])(=O)=O)[S](=O)(=O)CCO[S]([O-])(=O)=O,-0.2891446213,0.0,1,G1,973.0040000000002,-11.993000000000016,167.83319999999983,56.0,24.0,2.0,34.0,16.0,286.0,3.0,0.0,0.0,3.0,417.02,449.6610647232293,0.0,2635.622676281715,1,7742,training
-A-2378,2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxymethyl)oxirane,"InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3",LCFVJGUPQDGYKZ-UHFFFAOYSA-N,CC(C)(c1ccc(OCC2CO2)cc1)c3ccc(OCC4CO4)cc3,-4.7996200318,0.0927410918015866,3,G5,340.4190000000001,3.567700000000002,95.48200000000006,25.0,4.0,0.0,4.0,8.0,132.0,2.0,2.0,2.0,4.0,43.52,148.21549496609953,1.412414127527279,636.1808377852377,1,7742,training
-A-2379,"N,N-dimethylhexadecan-1-amine","InChI=1S/C18H39N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h4-18H2,1-3H3",NHLUVTZJQOJKCC-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCN(C)C,-4.6524349135000005,0.925243029218129,5,G4,269.51699999999994,6.029300000000006,88.86600000000008,19.0,1.0,0.0,1.0,15.0,116.0,0.0,0.0,0.0,0.0,3.24,122.70310064277528,2.914073356109064,153.76927278138976,1,7742,training
-A-2382,"N,N-dimethyldodecan-1-amine","InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3",YWFWDNVOPHGWMX-UHFFFAOYSA-N,CCCCCCCCCCCCN(C)C,-4.4261227438,0.4036531141055087,3,G5,213.409,4.468900000000004,70.39800000000007,15.0,1.0,0.0,1.0,11.0,92.0,0.0,0.0,0.0,0.0,3.24,97.24333218518883,2.8668131304135893,109.90632784293425,1,7742,training
-A-2384,"tetrasodium 5-({4-chloro-6-[ethyl(phenyl)amino]-1,3,5-triazin-2-yl}amino)-3-[(E)-2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate","InChI=1S/C31H24ClN7O13S4.4Na/c1-2-39(17-7-4-3-5-8-17)31-35-29(32)34-30(36-31)33-22-15-18(53(41,42)43)13-16-14-24(55(47,48)49)26(27(40)25(16)22)38-37-21-12-11-19-20(28(21)56(50,51)52)9-6-10-23(19)54(44,45)46;;;;/h3-15,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,33,34,35,36);;;;/q;4*+1/p-4",DSVQPTKJDZFKIP-UHFFFAOYSA-J,[Na+].[Na+].[Na+].[Na+].CCN(c1ccccc1)c2nc(Cl)nc(Nc3cc(cc4cc(c(N=Nc5ccc6c(cccc6[S]([O-])(=O)=O)c5[S]([O-])(=O)=O)c(O)c34)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n2,-0.5025263499,0.0265392217,2,G3,954.2180000000004,-7.51360000000001,192.83129999999983,60.0,20.0,2.0,29.0,11.0,292.0,6.0,0.0,0.0,6.0,327.68999999999994,435.3769591811803,3.100830645523257e-06,3103.617499007708,1,7742,training
-A-2385,1-chloro-4-(3-chlorophenoxy)benzene,InChI=1S/C12H8Cl2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,HPRGYUWRGCTBAV-UHFFFAOYSA-N,Clc1ccc(Oc2cccc(Cl)c2)cc1,-5.3873553168,0.3327589637268531,3,G5,239.101,4.785700000000003,62.97800000000003,15.0,1.0,0.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,9.23,98.20857500883122,2.181769270376125,451.43422798064194,1,7742,training
-A-2387,"[2,2-bis(2-ethylhexanoyloxymethyl)-3-[2-(2-ethylhexanoyloxymethyl)-3-(7-methyloctanoyloxy)-2-(7-methyloctanoyloxymethyl)propoxy]propyl] 7-methyloctanoate","InChI=1S/C61H112O13/c1-13-19-34-51(16-4)57(65)72-45-60(42-69-54(62)37-28-22-25-31-48(7)8,43-70-55(63)38-29-23-26-32-49(9)10)40-68-41-61(46-73-58(66)52(17-5)35-20-14-2,47-74-59(67)53(18-6)36-21-15-3)44-71-56(64)39-30-24-27-33-50(11)12/h48-53H,13-47H2,1-12H3",ATDCVWYXPQZTCI-UHFFFAOYSA-N,CCCCC(CC)C(=O)OCC(COCC(COC(=O)CCCCCC(C)C)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C,-7.323686796,0.0,1,G1,1053.5539999999987,14.703699999999976,295.1259999999996,74.0,13.0,0.0,13.0,49.0,434.0,0.0,0.0,0.0,0.0,167.03,451.3997270984364,7.3729909187968925,1408.6745555966816,1,7742,training
-A-2388,"2-hydroxypropanoic acid; 5-({bis[(2-aminopropyl)amino]-1,3,5-triazin-2-yl}amino)-3-{2-[4-({4-[(4-{2-[8-({bis[(2-aminopropyl)amino]-1,3,5-triazin-2-yl}amino)-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazen-1-yl}phenyl)amino]-6-{[3-(diethylamino)propyl]amino}-1,3,5-triazin-2-yl}amino)phenyl]diazen-1-yl}-4-hydroxynaphthalene-2,7-disulfonic acid","InChI=1S/C60H77N27O14S4.C3H6O3/c1-7-87(8-2)19-9-18-65-52-76-57(70-36-10-14-38(15-11-36)83-85-48-44(104(96,97)98)22-34-20-40(102(90,91)92)24-42(46(34)50(48)88)72-59-78-53(66-26-30(3)61)74-54(79-59)67-27-31(4)62)82-58(77-52)71-37-12-16-39(17-13-37)84-86-49-45(105(99,100)101)23-35-21-41(103(93,94)95)25-43(47(35)51(49)89)73-60-80-55(68-28-32(5)63)75-56(81-60)69-29-33(6)64;1-2(4)3(5)6/h10-17,20-25,30-33,88-89H,7-9,18-19,26-29,61-64H2,1-6H3,(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H3,65,70,71,76,77,82)(H3,66,67,72,74,78,79)(H3,68,69,73,75,80,81);2,4H,1H3,(H,5,6)",PQKUZJNOANDNSP-UHFFFAOYSA-N,CCN(CC)CCCNc1nc(Nc2ccc(cc2)N=Nc3c(O)c4c(Nc5nc(NCC(C)N)nc(NCC(C)N)n5)cc(cc4cc3[S](O)(=O)=O)[S](O)(=O)=O)nc(Nc6ccc(cc6)N=Nc7c(O)c8c(Nc9nc(NCC(C)N)nc(NCC(C)N)n9)cc(cc8cc7[S](O)(=O)=O)[S](O)(=O)=O)n1.CC(O)C(O)=O,-0.7942190429000001,0.0,1,G1,1618.7970000000007,6.383200000000008,413.0995000000008,111.0,39.0,21.0,48.0,36.0,596.0,9.0,0.0,0.0,9.0,696.5100000000002,634.9633998668196,2.4754972168668856e-06,5014.193364429032,1,7742,training
-A-2390,ethyl (2S)-5-carbamimidamido-2-dodecanamidopentanoate hydrochloride,"InChI=1S/C20H40N4O3.ClH/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22;/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1H/t17-;/m0./s1",CUBZMGWLVMQKNE-LMOVPXPDSA-N,Cl.CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)OCC,-0.2316119628,0.0,1,G1,421.0260000000002,3.6402699999999992,116.80650000000006,28.0,4.0,4.0,8.0,17.0,166.0,0.0,0.0,0.0,0.0,117.3,176.38779994700258,0.0,422.25497943941474,1,7742,training
-A-2394,"(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate","InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1",XHXUANMFYXWVNG-ADEWGFFLSA-N,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O,-3.9751165598,0.0,1,G1,198.306,3.0103000000000018,56.89700000000005,14.0,2.0,0.0,2.0,2.0,82.0,0.0,1.0,1.0,1.0,26.3,87.02285046221364,2.583440987814273,198.49841012019365,1,7742,training
-A-2395,3-oxo-N-[4-(3-oxobutanamido)phenyl]butanamide,"InChI=1S/C14H16N2O4/c1-9(17)7-13(19)15-11-3-5-12(6-4-11)16-14(20)8-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,20)",OWGNKUKYZPVEFS-UHFFFAOYSA-N,CC(=O)CC(=O)Nc1ccc(NC(=O)CC(C)=O)cc1,-3.1275010898000004,0.1016643388,2,G3,276.292,1.5217999999999998,74.29740000000002,20.0,4.0,2.0,6.0,6.0,106.0,1.0,0.0,0.0,1.0,92.34,116.096752802061,2.55723407622722,485.6098145826132,1,7742,training
-A-2397,[2-(dodecanoyloxy)ethyl]trimethylazanium chloride,"InChI=1S/C17H36NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16-15-18(2,3)4;/h5-16H2,1-4H3;1H/q+1;/p-1",BBJUKVPDIPYNBS-UHFFFAOYSA-M,[Cl-].CCCCCCCCCCCC(=O)OCC[N+](C)(C)C,-2.2111003064,0.0,1,G1,321.93300000000005,1.1607000000000007,85.70240000000007,21.0,2.0,0.0,4.0,13.0,128.0,0.0,0.0,0.0,0.0,26.3,137.9762905970741,0.0,239.43483206150745,1,7742,training
-A-2401,benzyl benzoate,"InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2",SESFRYSPDFLNCH-UHFFFAOYSA-N,O=C(OCc1ccccc1)c2ccccc2,-4.1776244939,0.0,1,G1,212.248,3.0436000000000014,62.00350000000004,16.0,2.0,0.0,2.0,3.0,80.0,2.0,0.0,0.0,2.0,26.3,94.49344888390488,1.9460332806831828,448.6762620527604,1,7742,training
-A-2402,"1,1'-sulfonyldibenzene","InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H",KZTYYGOKRVBIMI-UHFFFAOYSA-N,O=[S](=O)(c1ccccc1)c2ccccc2,-4.1928799405,0.0,1,G1,218.277,2.519400000000001,58.33580000000004,15.0,2.0,0.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,34.14,89.11389570734761,2.5505014056299604,484.8495069839023,1,7742,training
-A-2403,1-(morpholin-4-yl)prop-2-en-1-one,"InChI=1S/C7H11NO2/c1-2-7(9)8-3-5-10-6-4-8/h2H,1,3-6H2",XLPJNCYCZORXHG-UHFFFAOYSA-N,C=CC(=O)N1CCOCC1,0.8502575853000001,0.0,1,G1,141.17,0.0311999999999998,37.596,10.0,2.0,0.0,3.0,1.0,56.0,0.0,1.0,1.0,1.0,29.540000000000003,60.26837052824971,2.380539912791972,138.54153309698196,1,7742,training
-A-2404,1-methoxypropan-2-ol,"InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3",ARXJGSRGQADJSQ-UHFFFAOYSA-N,COCC(C)O,1.0451691789,0.0,1,G1,90.122,0.0136000000000001,23.556799999999992,6.0,2.0,1.0,2.0,2.0,38.0,0.0,0.0,0.0,0.0,29.46,37.741856352722266,2.6272148478988635,26.72905595320056,1,7742,training
-A-2411,2-sulfanylacetic acid,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",CWERGRDVMFNCDR-UHFFFAOYSA-N,OC(=O)CS,-1.9643492148,1.5000246074,2,G2,92.119,0.0008,21.4888,5.0,2.0,2.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,37.3,35.21501565786766,2.847378923087672,42.91260938324327,1,7742,training
-A-2412,"7-hydroxy-3,7-dimethyloctanal; 1H-indole","InChI=1S/C10H20O2.C8H7N/c1-9(6-8-11)5-4-7-10(2,3)12;1-2-4-8-7(3-1)5-6-9-8/h8-9,12H,4-7H2,1-3H3;1-6,9H",NSBPKSMZAAJTFE-UHFFFAOYSA-N,CC(CCCC(C)(C)O)CC=O.[nH]1ccc2ccccc12,-4.9224509398,0.0,1,G1,289.41900000000004,4.320600000000003,88.29250000000006,21.0,2.0,2.0,3.0,6.0,116.0,2.0,0.0,0.0,2.0,53.09,126.93323622198156,2.1583332723425945e-07,494.9978899014638,1,7742,training
-A-2413,dioctadecyl (E)-but-2-enedioate,"InChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-38H2,1-2H3/b36-35+",XHSDDKAGJYJAQM-ULDVOPSXSA-N,CCCCCCCCCCCCCCCCCCOC(=O)\C=C\C(=O)OCCCCCCCCCCCCCCCCCC,-7.094152366,0.0,1,G1,621.044,13.151999999999976,190.14999999999927,44.0,4.0,0.0,4.0,36.0,260.0,0.0,0.0,0.0,0.0,52.60000000000001,274.8325251162143,3.324676093321987,562.4974356082457,1,7742,training
-A-2414,indium(3+) ion trinitrate,InChI=1S/In.3NO3.H2O/c;3*2-1(3)4;/h;;;;1H2/q+3;3*-1;,YZZFBYAKINKKFM-UHFFFAOYSA-N,O.[In+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N](=O)=O,-2.5035796109,0.0,1,G1,318.8450000000001,-1.9228,40.45200000000001,14.0,9.0,0.0,14.0,0.0,80.0,0.0,0.0,0.0,0.0,230.1,92.9785733590432,-2.699999991e-08,112.9167754967118,1,7742,training
-A-2417,ethyl 2-[di(phenyl)methylideneamino]acetate,"InChI=1S/C17H17NO2/c1-2-20-16(19)13-18-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3",QUGJYNGNUBHTNS-UHFFFAOYSA-N,CCOC(=O)CN=C(c1ccccc1)c2ccccc2,-3.4270444492000003,0.0,1,G1,267.32800000000003,3.0871000000000013,80.02300000000005,20.0,3.0,0.0,3.0,5.0,102.0,2.0,0.0,0.0,2.0,38.66,118.48359771295485,2.3036355621588926,534.953703700662,1,7742,training
-A-2418,"3,9-bis(2,6-di-tert-butyl-4-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane","InChI=1S/C35H54O6P2/c1-23-15-25(31(3,4)5)29(26(16-23)32(6,7)8)40-42-36-19-35(20-37-42)21-38-43(39-22-35)41-30-27(33(9,10)11)17-24(2)18-28(30)34(12,13)14/h15-18H,19-22H2,1-14H3",SSADPHQCUURWSW-UHFFFAOYSA-N,Cc1cc(c(OP2OCC3(CO2)COP(OC3)Oc4c(cc(C)cc4C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C)C(C)(C)C,-7.801238331,0.7074866739500005,2,G2,632.7590000000001,10.485039999999993,178.4949999999994,43.0,6.0,0.0,8.0,4.0,240.0,2.0,2.0,2.0,4.0,55.38000000000001,263.0711673371757,1.4625231015435105,1118.5496137122502,1,7742,training
-A-2419,aluminium(3+) ion phosphate,"InChI=1S/Al.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3",ILRRQNADMUWWFW-UHFFFAOYSA-K,[Al+3].[O-][P]([O-])([O-])=O,-4.2460828326,0.0,1,G1,121.95199999999998,-3.2054,13.3605,6.0,4.0,0.0,6.0,0.0,32.0,0.0,0.0,0.0,0.0,86.25,45.18013383648277,0.0,53.68367439558379,1,7742,training
-A-2421,"N-(carboxymethyl)-3-(dodecanoylamino)-N,N-dimethylpropan-1-aminium hydroxide","InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)",MRUAUOIMASANKQ-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O,-3.1367509984,0.0,1,G1,342.5240000000001,2.2399000000000004,96.32010000000008,24.0,3.0,1.0,5.0,16.0,142.0,0.0,0.0,0.0,0.0,69.22999999999999,147.9451543796588,3.4274107066171573,343.503601637374,1,7742,training
-A-2423,2-[2-(dimethylamino)ethoxy]ethan-1-ol,"InChI=1S/C6H15NO2/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3",YSAANLSYLSUVHB-UHFFFAOYSA-N,CN(C)CCOCCO,-0.1244748796,0.0,1,G1,133.191,-0.4431000000000002,36.45879999999999,9.0,3.0,1.0,3.0,5.0,56.0,0.0,0.0,0.0,0.0,32.7,56.23157425171884,2.7466909068574954,57.01955000865388,1,7742,training
-A-2424,"4-nitrobenzene-1,3-diamine","InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2",DPIZKMGPXNXSGL-UHFFFAOYSA-N,Nc1ccc(c(N)c1)[N+]([O-])=O,-2.1850914787,0.69766319655,2,G2,153.14100000000002,0.7592000000000001,41.9212,11.0,4.0,2.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,95.18,62.76416023602219,3.1960696621259204,297.878911724299,1,7742,training
-A-2425,dibutyltin dilaurate,"InChI=1S/2C12H24O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2;/h2*2-11H2,1H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2",UKLDJPRMSDWDSL-UHFFFAOYSA-L,CCCCCCCCCCCC([O-])=O.CCCCCCCCCCCC([O-])=O.CCCC[Sn++]CCCC,-5.645086142699999,0.0,1,G1,631.5710000000003,8.441800000000008,158.8859999999997,37.0,4.0,0.0,5.0,26.0,220.0,0.0,0.0,0.0,0.0,80.25999999999999,242.3206326601376,-4.814906722222467e-07,391.01114759952657,1,7742,training
-A-2430,trans-1-(1-oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-L-proline,"InChI=1S/C37H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)38-32-33(31-34(38)37(41)42)43-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)/t33-,34+/m1/s1",QZLXCFQVOCEKSX-NOCHOARKSA-N,CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](N(C1)C(=O)CCCCCCCCCCCCCCC)C(O)=O,-5.7838757207,0.0,1,G1,607.9610000000004,10.546299999999995,178.25779999999952,43.0,4.0,1.0,6.0,30.0,252.0,0.0,1.0,1.0,1.0,83.91,265.0235149446159,2.075899483592455,696.4957648842803,1,7742,training
-A-2434,triphenylphosphane,InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,RIOQSEWOXXDEQQ-UHFFFAOYSA-N,c1ccc(cc1)P(c2ccccc2)c3ccccc3,-6.201301100399999,0.1316207174000001,2,G3,262.29200000000003,3.4448000000000016,85.14800000000004,19.0,0.0,0.0,1.0,3.0,92.0,3.0,0.0,0.0,3.0,0.0,115.0452769124983,2.1210106325672244,523.7138976114098,1,7742,training
-A-2436,"3,7-dimethylocta-1,6-diene","InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3",FUDNBFMOXDUIIE-UHFFFAOYSA-N,CC(CCC=C(C)C)C=C,-5.9645864462,0.0,1,G1,138.25399999999996,3.5549000000000026,48.02600000000003,10.0,0.0,0.0,0.0,4.0,58.0,0.0,0.0,0.0,0.0,0.0,64.6445239930305,3.362923864895267,116.0,1,7742,training
-A-2437,"2,2-bis(hydroxymethyl)propane-1,3-diol; decanoic acid; heptanoic acid; octanoic acid; pentanoic acid","InChI=1S/C10H20O2.C8H16O2.C7H14O2.C5H12O4.C5H10O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9;1-2-3-4-5(6)7/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);2-6H2,1H3,(H,8,9);6-9H,1-4H2;2-4H2,1H3,(H,6,7)",ZIRMEZKEFPNOEV-UHFFFAOYSA-N,CCCCCCCCCC(O)=O.CCCCCCCC(O)=O.CCCCCCC(O)=O.CCCCC(O)=O.OCC(CO)(CO)CO,-7.5346282403,0.0,1,G1,684.9490000000005,6.887800000000008,185.5893999999996,47.0,8.0,8.0,12.0,26.0,284.0,0.0,0.0,0.0,0.0,230.11999999999995,284.17056594917443,-1.5800142127083074e-07,649.435196693246,1,7742,training
-A-2438,2-ethylhexyl 2-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)acetate,"InChI=1S/C20H38O4S/c1-5-9-11-17(7-3)13-23-19(21)15-25-16-20(22)24-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3",KYWZILPIDASSGE-UHFFFAOYSA-N,CCCCC(CC)COC(=O)CSCC(=O)OCC(CC)CCCC,-6.654998170599999,0.0,1,G1,374.5870000000002,5.238800000000006,105.85500000000008,25.0,5.0,0.0,5.0,16.0,148.0,0.0,0.0,0.0,0.0,52.60000000000001,158.34639588583164,3.79020524391641,314.5878547242788,1,7742,training
-A-2442,"2-(4-methylpent-3-enyl)anthracene-9,10-dione","InChI=1S/C20H18O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-12H,5,7H2,1-2H3",NQVBCGTZRWHVSY-UHFFFAOYSA-N,CC(C)=CCCc1ccc2C(=O)c3ccccc3C(=O)c2c1,-7.985818524400001,0.0,1,G1,290.362,4.360800000000004,87.50100000000003,22.0,2.0,0.0,2.0,3.0,110.0,2.0,0.0,1.0,3.0,34.14,130.0356442551079,1.972150813939487,793.1045852748604,1,7742,training
-A-2443,"O1-nonyl O2-octyl benzene-1,2-dicarboxylate","InChI=1S/C25H40O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-14-18-22(23)24(26)28-20-16-12-10-8-6-4-2/h14-15,18-19H,3-13,16-17,20-21H2,1-2H3",ZKHMKHBSASMXEZ-UHFFFAOYSA-N,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,-4.7809414151,0.0,1,G1,404.5910000000004,7.111300000000008,118.37600000000008,29.0,4.0,0.0,4.0,17.0,164.0,1.0,0.0,0.0,1.0,52.60000000000001,176.91543795213389,2.3166728863167485,567.6967115582063,1,7742,training
-A-2444,lithium docosanoate,"InChI=1S/C22H44O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2-21H2,1H3,(H,23,24);/q;+1/p-1",SDIIFPDBZMCCLQ-UHFFFAOYSA-M,[Li+].CCCCCCCCCCCCCCCCCCCCCC([O-])=O,-6.8769767405,0.0,1,G1,346.52500000000015,3.5622000000000007,103.02100000000009,25.0,2.0,0.0,3.0,20.0,144.0,0.0,0.0,0.0,0.0,40.13,169.65635680833054,0.0,256.4117744776844,1,7742,training
-A-2445,lithium myristate,"InChI=1S/C14H28O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h2-13H2,1H3,(H,15,16);/q;+1/p-1",KJSPVJJOPONRTK-UHFFFAOYSA-M,[Li+].CCCCCCCCCCCCCC([O-])=O,-6.7070311388,0.0,1,G1,234.30899999999997,0.4413999999999998,66.08500000000005,17.0,2.0,0.0,3.0,12.0,96.0,0.0,0.0,0.0,0.0,40.13,118.7368198931577,0.0,160.30119944437257,1,7742,training
-A-2446,lithium octadec-9-enoate,"InChI=1S/C18H34O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;",AVOVSJYQRZMDQJ-KVVVOXFISA-M,[Li+].CCCCCCCC\C=C/CCCCCCCC([O-])=O,-6.7972389302,0.0,1,G1,288.401,1.7777999999999985,84.45900000000006,21.0,2.0,0.0,3.0,15.0,118.0,0.0,0.0,0.0,0.0,40.13,143.50698531855988,0.0,239.37282534112853,1,7742,training
-A-2447,lithium(1+) ion 12-hydroxyoctadecanoate,"InChI=1S/C18H36O3.Li/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+1/p-1",FPLIHVCWSXLMPX-UHFFFAOYSA-M,[Li+].CCCCCCC(O)CCCCCCCCCCC([O-])=O,-6.8235536072,0.0,1,G1,306.416,0.9725999999999996,85.94280000000008,22.0,3.0,1.0,4.0,16.0,126.0,0.0,0.0,0.0,0.0,60.36,148.99082210294014,0.0,234.372158116511,1,7742,training
-A-2448,methanidylidyneoxidanium triphenylphosphane (2Z)-4-oxopent-2-en-2-olate rhodium,"InChI=1S/C18H15P.C5H7O2.CO.Rh/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(6)3-5(2)7;1-2;/h1-15H;3H,1-2H3;;/q;-1;;",ZETXURAVPSJSPU-UHFFFAOYSA-N,[Rh].CC(=O)[CH-]C(C)=O.[C-]#[O+].c1ccc(cc1)P(c2ccccc2)c3ccccc3,-7.3120335908,0.0,1,G1,492.3170000000001,3.773480000000003,114.73950000000002,29.0,2.0,0.0,5.0,5.0,151.0,3.0,0.0,0.0,3.0,54.04,186.3334114641636,6.747339748060178e-07,759.7381850768998,1,7742,training
-A-2453,"2-acetyl-4-({4-[(3-acetyl-4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-6-phenyl-1,3,5-triazin-2-yl}amino)-1-amino-9,10-dihydroanthracene-9,10-dione","InChI=1S/C41H27N7O6/c1-18(49)25-16-27(29-31(33(25)42)37(53)23-14-8-6-12-21(23)35(29)51)44-40-46-39(20-10-4-3-5-11-20)47-41(48-40)45-28-17-26(19(2)50)34(43)32-30(28)36(52)22-13-7-9-15-24(22)38(32)54/h3-17H,42-43H2,1-2H3,(H2,44,45,46,47,48)",QHUKBYLVVVMGRT-UHFFFAOYSA-N,CC(=O)c1cc(Nc2nc(Nc3cc(C(C)=O)c(N)c4C(=O)c5ccccc5C(=O)c34)nc(n2)c6ccccc6)c7C(=O)c8ccccc8C(=O)c7c1N,-4.9504317948,0.0,1,G1,713.71,6.146200000000004,200.1601999999997,54.0,13.0,4.0,13.0,7.0,262.0,6.0,0.0,2.0,8.0,217.19,306.0323310622751,1.310532033693906,2560.7450085084542,1,7742,training
-A-2455,"Glycerides, C16-22","InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3",QHZLMUACJMDIAE-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC(=O)OCC(O)CO,-4.7267916006,0.0,1,G1,330.509,4.364100000000005,94.36360000000006,23.0,4.0,2.0,4.0,17.0,138.0,0.0,0.0,0.0,0.0,66.76,142.17174392091118,3.1389657434371654,255.75416757722,1,7742,training
-A-2456,"A mixture of: bis(2,2,6,6-tetramethyl-1-octyloxypiperidin-4-yl)-1,10-decanedioate; 1,8-bis[(2,2,6,6-tetramethyl-4-((2,2,6,6-tetramethyl-1-octyloxypiperidin-4-yl)-decan-1,10-dioyl)piperidin-1-yl)oxy]octane","InChI=1S/C28H52N2O4.C8H18.C4H10O2/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22;1-3-5-7-8-6-4-2;1-4(2,3)6-5/h21-22,29-30H,9-20H2,1-8H3;3-8H2,1-2H3;5H,1-3H3",FNRJJSFGQVCXEK-UHFFFAOYSA-N,CCCCCCCC.CC(C)(C)OO.CC1(C)CC(CC(C)(C)N1)OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2,-5.0575951101,0.0,1,G1,685.0880000000002,10.453299999999995,200.26819999999927,48.0,8.0,3.0,8.0,16.0,286.0,0.0,2.0,2.0,2.0,106.12,296.45892681305577,1.3132021482135702e-06,781.4456172001321,1,7742,training
-A-2457,2-ethylhexyl 2-{[({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)dimethylstannyl]sulfanyl}acetate,"InChI=1S/2C10H20O2S.2CH3.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;;;/h2*9,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2",YAHBZWSDRFSFOO-UHFFFAOYSA-L,CCCCC(CC)COC(=O)CS[Sn](C)(C)SCC(=O)OCC(CC)CCCC,-4.0456632384,0.0,1,G1,555.4350000000001,6.673800000000008,130.92800000000005,29.0,6.0,0.0,7.0,18.0,172.0,0.0,0.0,0.0,0.0,52.60000000000001,188.72329013163903,4.089247226095215,408.5282008396681,1,7742,training
-A-2458,"2-{2-[(8E)-heptadec-8-en-1-yl]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-ol","InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3/b10-9-",WGTDLPBPQKAPMN-KTKRTIGZSA-N,CCCCCCCC\C=C/CCCCCCCC1=NCCN1CCO,-3.8458307588,0.1505149978,2,G3,350.59100000000007,5.730300000000007,110.41280000000008,25.0,3.0,1.0,3.0,17.0,146.0,0.0,0.0,1.0,1.0,35.83,156.15699115270436,1.818913362245287,351.9363823393707,1,7742,training
-A-2460,"3,5-di-tert-butyl-2-hydroxybenzoic acid hydrate zinc hydrochloride","InChI=1S/C15H22O3.ClH.H2O.Zn/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;;;/h7-8,16H,1-6H3,(H,17,18);1H;1H2;",DDGGEFYAEPNQFB-UHFFFAOYSA-N,O.Cl.[Zn].CC(C)(C)c1cc(C(O)=O)c(O)c(c1)C(C)(C)C,-4.8694711026,0.0,1,G1,370.2040000000002,3.280000000000002,83.32790000000006,21.0,2.0,2.0,6.0,1.0,118.0,1.0,0.0,0.0,1.0,89.03000000000002,144.98304647703094,-1.0799998338000268e-06,487.6725889838145,1,7742,training
-A-2462,chromium tris((2-ethylhexanoate),"InChI=1S/3C8H16O2.Cr/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3",WBKDDMYJLXVBNI-UHFFFAOYSA-K,[Cr+3].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O,-3.0199412712,0.0,1,G1,481.6140000000004,2.855600000000001,114.93900000000008,31.0,6.0,0.0,7.0,15.0,183.0,0.0,0.0,0.0,0.0,120.39,200.88536251471604,-1.735714265831633e-07,366.4790461434888,1,7742,training
-A-2464,"Alcohols, C16-18 and C18-unsatd., ethoxylated","InChI=1S/C20H40O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h5-6H,3-4,7-20H2,1-2H3/b6-5+",WBCCOWHDSAVXAO-AATRIKPKSA-N,CCOCCCCCCCCCCCCCC\C=C\CC,-4.7999839607,0.3454748682499997,2,G3,296.539,7.060400000000008,95.94500000000008,21.0,1.0,0.0,1.0,17.0,126.0,0.0,0.0,0.0,0.0,9.23,134.09709339868778,2.946021280396973,198.01509520064772,1,7742,training
-A-2466,"2,2-dimethyl-4-phenylpentanenitrile","InChI=1S/C13H17N/c1-11(9-13(2,3)10-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3",GWCCFAFCQHECBM-UHFFFAOYSA-N,CC(CC(C)(C)C#N)c1ccccc1,-3.2350788163,0.0,1,G1,187.28600000000003,3.729980000000003,58.868000000000045,14.0,1.0,0.0,1.0,3.0,74.0,1.0,0.0,0.0,1.0,23.79,86.37857760174195,2.696134203688046,318.8388414746719,1,7742,training
-A-2467,4-tert-butylcyclohexyl acetate,"InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3",MBZRJSQZCBXRGK-UHFFFAOYSA-N,CC(=O)OC1CCC(CC1)C(C)(C)C,-3.6996406686,0.5237334164499996,2,G2,198.306,3.1544000000000016,56.96700000000005,14.0,2.0,0.0,2.0,1.0,82.0,0.0,1.0,1.0,1.0,26.3,87.02285046221365,2.3492269359801927,194.85749387444827,1,7742,training
-A-2471,1-cyclohexyl-3-[4-({4-[(cyclohexylcarbamoyl)amino]phenyl}methyl)phenyl]urea,"InChI=1S/C27H36N4O2/c32-26(28-22-7-3-1-4-8-22)30-24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)31-27(33)29-23-9-5-2-6-10-23/h11-18,22-23H,1-10,19H2,(H2,28,30,32)(H2,29,31,33)",SGXPOLBQSKXTKY-UHFFFAOYSA-N,O=C(NC1CCCCC1)Nc2ccc(Cc3ccc(NC(=O)NC4CCCCC4)cc3)cc2,-5.142667396,0.0,1,G1,448.6110000000003,6.185800000000006,133.74479999999997,33.0,2.0,4.0,6.0,6.0,176.0,2.0,2.0,2.0,4.0,82.26,196.47345966897137,1.219061185681127,823.2235270115495,1,7742,training
-A-2474,"(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl dodecanoate","InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15?,17+,18-/m1/s1",LWZFANDGMFTDAV-IOVMHBDKSA-N,CCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O,-5.0625368604,0.0,1,G1,346.46400000000006,1.931999999999999,90.56340000000006,24.0,6.0,3.0,6.0,13.0,142.0,0.0,1.0,1.0,1.0,96.22,144.70874963468822,1.9637742268036789,335.47067498701915,1,7742,training
-A-2476,methyl 2-({4-[2-(2-cyano-4-nitrophenyl)diazen-1-yl]-3-acetamidophenyl}(2-methoxy-2-oxoethyl)amino)acetate,"InChI=1S/C21H20N6O7/c1-13(28)23-19-9-15(26(11-20(29)33-2)12-21(30)34-3)4-7-18(19)25-24-17-6-5-16(27(31)32)8-14(17)10-22/h4-9H,11-12H2,1-3H3,(H,23,28)",DSYAJHRMVXOBRK-UHFFFAOYSA-N,COC(=O)CN(CC(=O)OC)c1ccc(N=Nc2ccc(cc2C#N)[N+]([O-])=O)c(NC(C)=O)c1,-5.1935197379,0.0,1,G1,468.4260000000002,2.992680000000001,118.97810000000004,34.0,11.0,1.0,13.0,9.0,176.0,2.0,0.0,0.0,2.0,176.58999999999995,193.28666221654456,2.464719621668245,1170.6199751514496,1,7742,training
-A-2478,"4-[(E)-2-{3-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]benzene-1,3-diamine","InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2",BDFZFGDTHFGWRQ-UHFFFAOYSA-N,Nc1ccc(N=Nc2cccc(c2)N=Nc3ccc(N)cc3N)c(N)c1,-4.197152695,0.0,1,G1,346.39800000000014,4.846200000000002,105.32760000000002,26.0,8.0,4.0,8.0,4.0,130.0,3.0,0.0,0.0,3.0,153.51999999999998,149.79871000865407,1.7932049601498792,917.481308226438,1,7742,training
-A-2479,"2,3-dimethylpentane; 2-methylpentane; 3-methylhexane; 3-methylpentane","InChI=1S/2C7H16.2C6H14/c1-5-7(4)6(2)3;1-4-6-7(3)5-2;1-4-5-6(2)3;1-4-6(3)5-2/h6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;2*6H,4-5H2,1-3H3",KFBRQWHEGZEJKU-UHFFFAOYSA-N,CCCC(C)C.CCCC(C)CC.CCC(C)CC.CCC(C)C(C)C,-3.2704062978,0.4312300999907223,5,G5,372.7660000000001,10.406099999999997,128.14800000000014,26.0,0.0,0.0,0.0,9.0,164.0,0.0,0.0,0.0,0.0,0.0,170.88029734833245,-1.2447368348946264e-07,200.0838499786226,1,7742,training
-A-2481,pent-2-ene,"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+",QMMOXUPEWRXHJS-HWKANZROSA-N,CC\C=C\C,-2.5449048057,0.4312300999792298,5,G5,70.135,1.9725,25.10499999999999,5.0,0.0,0.0,0.0,1.0,30.0,0.0,0.0,0.0,0.0,0.0,33.50941645323172,2.622415807990217,27.019550008653876,1,7742,training
-A-2483,2-[(2-cyanoethyl)[4-[(6-nitrobenzothiazol-2-yl)azo]phenyl]amino]ethyl acetate,"InChI=1S/C20H18N6O4S/c1-14(27)30-12-11-25(10-2-9-21)16-5-3-15(4-6-16)23-24-20-22-18-8-7-17(26(28)29)13-19(18)31-20/h3-8,13H,2,10-12H2,1H3",ZNUBBVSUTSNSIM-UHFFFAOYSA-N,CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc2sc3cc(ccc3n2)[N+]([O-])=O,-4.3409088983,0.7310955508500001,2,G2,438.4690000000002,4.9030800000000045,115.96840000000005,31.0,10.0,0.0,11.0,9.0,158.0,3.0,0.0,0.0,3.0,134.08,181.11200215764208,1.6990778550605283,1152.6816072876818,1,7742,training
-A-2484,2-[(E)-2-{4-[(E)-2-(2-cyanophenyl)ethenyl]phenyl}ethenyl]benzonitrile,"InChI=1S/C24H16N2/c25-17-23-7-3-1-5-21(23)15-13-19-9-11-20(12-10-19)14-16-22-6-2-4-8-24(22)18-26/h1-16H/b15-13+,16-14+",RBABXJPJIHMBBP-WXUKJITCSA-N,N#Cc1ccccc1/C=C/c2ccc(cc2)/C=C/c3ccccc3C#N,-4.2206388586,0.0,1,G1,332.40600000000006,5.7707600000000046,106.61200000000002,26.0,2.0,0.0,2.0,4.0,122.0,3.0,0.0,0.0,3.0,47.58,153.1411975165736,1.7484090824752785,956.059021168029,1,7742,training
-A-2485,"3,3'-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]bis[propiononitrile]","InChI=1S/C18H15ClN6O2/c19-17-13-16(25(26)27)7-8-18(17)23-22-14-3-5-15(6-4-14)24(11-1-9-20)12-2-10-21/h3-8,13H,1-2,11-12H2",ZXXVVTBKBDDTSE-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(N=Nc2ccc(cc2)N(CCC#N)CCC#N)c(Cl)c1,-4.281954413,0.0,1,G1,382.81100000000015,5.297360000000004,101.39740000000003,27.0,7.0,0.0,9.0,8.0,136.0,2.0,0.0,0.0,2.0,118.67999999999998,160.626162838952,2.121308221379669,896.9295836484418,1,7742,training
-A-2486,3-[[2-(acetyloxy)ethyl][4-[(4-nitrophenyl)azo]phenyl]amino]propiononitrile,"InChI=1S/C19H19N5O4/c1-15(25)28-14-13-23(12-2-11-20)18-7-3-16(4-8-18)21-22-17-5-9-19(10-6-17)24(26)27/h3-10H,2,12-14H2,1H3",QLRDACXDRLGLOC-UHFFFAOYSA-N,CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc2ccc(cc2)[N+]([O-])=O,-4.2803415835,0.0,1,G1,381.39200000000017,4.293380000000004,102.79040000000003,28.0,8.0,0.0,9.0,9.0,144.0,2.0,0.0,0.0,2.0,121.19,161.57032637454887,2.031454146531152,872.6921528314415,1,7742,training
-A-2487,"3-[[4-[(2,6-dibromo-4-nitrophenyl)azo]phenyl]ethylamino]propiononitrile","InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3",MWMJPPMTXZJLIK-UHFFFAOYSA-N,CCN(CCC#N)c1ccc(cc1)N=Nc2c(Br)cc(cc2Br)[N+]([O-])=O,-4.3812486892,0.0,1,G1,481.1480000000001,6.275180000000004,107.23140000000004,26.0,6.0,0.0,9.0,7.0,134.0,2.0,0.0,0.0,2.0,94.89,167.30047002748773,2.1875177919216218,839.4423356386459,1,7742,training
-A-2488,3-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]propiononitrile,"InChI=1S/C17H16ClN5O2/c1-2-22(11-3-10-19)14-6-4-13(5-7-14)20-21-17-9-8-15(23(24)25)12-16(17)18/h4-9,12H,2-3,11H2,1H3",NPBDWXMKLFBNIW-UHFFFAOYSA-N,CCN(CCC#N)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+]([O-])=O,-4.2526115544,0.0,1,G1,357.8010000000001,5.403580000000004,96.84140000000004,25.0,6.0,0.0,8.0,7.0,128.0,2.0,0.0,0.0,2.0,94.89,149.86864104308668,2.1156703336401,814.7781862699111,1,7742,training
-A-2489,"N-{5-[bis(prop-2-en-1-yl)amino]-2-[(E)-2-(2-chloro-4,6-dinitrophenyl)diazen-1-yl]-4-methoxyphenyl}acetamide","InChI=1S/C21H21ClN6O6/c1-5-7-26(8-6-2)18-11-16(23-13(3)29)17(12-20(18)34-4)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,23,29)",DKEXINVRFGWAKP-UHFFFAOYSA-N,COc1cc(N=Nc2c(Cl)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c(NC(C)=O)cc1N(CC=C)CC=C,-4.3881793818,0.0,1,G1,488.8880000000004,5.7172000000000045,128.84150000000005,34.0,9.0,1.0,13.0,11.0,178.0,2.0,0.0,0.0,2.0,152.57000000000002,199.0345289904944,2.6798155909313164,1172.8291848119884,1,7742,training
-A-2490,(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate,"InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3",CONWAEURSVPLRM-UHFFFAOYSA-N,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O,-6.6230386723,0.0206806638499998,2,G3,461.77600000000007,5.167700000000004,101.13490000000006,31.0,7.0,0.0,12.0,7.0,166.0,2.0,0.0,0.0,2.0,104.97,178.15962017310562,2.3223255073974527,1010.4813019769564,1,7742,training
-A-2493,"2,3-Dihydroxypropyl docosanoate","InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3",OKMWKBLSFKFYGZ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,-6.9187336597,0.0,1,G1,414.67100000000016,6.704700000000009,122.0656000000001,29.0,4.0,2.0,4.0,23.0,174.0,0.0,0.0,0.0,0.0,66.76,180.36139660729089,3.106088722930581,332.7850441143314,1,7742,training
-A-2494,2-methylpropane,InChI=1S/C4H9/c1-4(2)3/h1-3H3,IIVWHGMLFGNMOW-UHFFFAOYSA-N,C[C](C)C,-4.3765465432,0.0,1,G1,57.116,1.62059,20.265,4.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,27.83407737101937,2.3237900077244498,4.754887502163469,1,7742,training
-A-2497,"Butene, homopolymer (products derived from either/or But-1-ene/But-2-ene)","InChI=1S/2C4H8/c2*1-3-4-2/h3-4H,1-2H3;3H,1,4H2,2H3/b4-3+;",WTOOLIQYCQJDBG-BJILWQEISA-N,CCC=C.C\C=C\C,-4.6698435423,0.1901056208499998,2,G3,112.21599999999998,3.1648000000000023,40.976000000000006,8.0,0.0,0.0,0.0,1.0,48.0,0.0,0.0,0.0,0.0,0.0,52.92047091776652,0.0,47.058650025961626,1,7742,training
-A-2498,2-[(heptanoyloxy)methyl]-3-hydroxy-2-[(pentanoyloxy)methyl]propyl nonanoate,"InChI=1S/C9H18O2.C7H14O2.C5H12O4.C5H10O2/c1-2-3-4-5-6-7-8-9(10)11;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9;1-2-3-4-5(6)7/h2-8H2,1H3,(H,10,11);2-6H2,1H3,(H,8,9);6-9H,1-4H2;2-4H2,1H3,(H,6,7)",OWFZZECENILGEX-UHFFFAOYSA-N,CCCCCCCCC(O)=O.CCCCCCC(O)=O.CCCCC(O)=O.OCC(CO)(CO)CO,-5.4183738573,0.0864311445000001,2,G3,526.7080000000004,4.066200000000005,139.96060000000006,36.0,7.0,7.0,10.0,19.0,218.0,0.0,0.0,0.0,0.0,192.82,216.92449991383583,-1.9191826129872581e-07,461.8355803314348,1,7742,training
-A-2500,"2-{[2-(acetyloxy)ethyl]({4-[(E)-2-(2-bromo-4,6-dinitrophenyl)diazen-1-yl]-5-acetamido-2-methoxyphenyl})amino}ethyl acetate","InChI=1S/C23H25BrN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)",JSRUDOBCTLPTFO-UHFFFAOYSA-N,COc1cc(N=Nc2c(Br)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c(NC(C)=O)cc1N(CCOC(C)=O)CCOC(C)=O,-5.4951202425,1.2925133260000004,2,G2,625.3890000000002,4.580500000000004,144.4034999999998,40.0,13.0,1.0,17.0,13.0,214.0,2.0,0.0,0.0,2.0,205.17,235.25803532151716,2.6110461340621867,1329.909927732078,1,7742,training
-A-2504,"2-tert-butylbenzene-1,4-diol","InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3",BGNXCDMCOKJUMV-UHFFFAOYSA-N,CC(C)(C)c1cc(O)ccc1O,-1.220683278,0.0,1,G1,166.21999999999997,2.395300000000001,48.47160000000004,12.0,2.0,2.0,2.0,0.0,66.0,1.0,0.0,0.0,1.0,40.46,72.47963908147543,3.2314250130900137,284.3803204812324,1,7742,training
-A-2505,4-methoxy-2-nitroaniline,"InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",QFMJFXFXQAFGBO-UHFFFAOYSA-N,COc1ccc(N)c(c1)[N+]([O-])=O,-1.2257020372,0.9603989814,2,G2,168.152,1.1855999999999998,44.06080000000001,12.0,4.0,1.0,5.0,2.0,64.0,1.0,0.0,0.0,1.0,78.38999999999999,68.90275688291297,3.167265777748714,311.5198400095355,1,7742,training
-A-2506,"1,1-diethoxy-3,7-dimethylocta-2,6-diene","InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11+",NTXGFKWLJFHGGJ-ACCUITESSA-N,CCOC(OCC)\C=C(C)\CCC=C(C)C,-2.3547996853,0.0,1,G1,226.36,4.078200000000003,69.46200000000005,16.0,2.0,0.0,2.0,8.0,94.0,0.0,0.0,0.0,0.0,18.46,100.3313829096307,4.082675095009227,218.88984057992977,1,7742,training
-A-2507,"1H-1,3-benzodiazole-2-thiol","InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",YHMYGUUIMTVXNW-UHFFFAOYSA-N,S=C1Nc2ccccc2N1,-2.176687281,0.3837203279085023,3,G5,150.206,2.22549,43.4834,10.0,1.0,2.0,3.0,0.0,50.0,2.0,0.0,0.0,2.0,31.58,62.900656300397856,3.007619546803024,362.89835341124046,1,7742,training
-A-2510,1-(hexyloxy)hexane,"InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3",BPIUIOXAFBGMNB-UHFFFAOYSA-N,CCCCCCOCCCCCC,-4.2703037605,0.0,1,G1,186.33899999999997,4.163600000000003,59.10300000000006,13.0,1.0,0.0,1.0,10.0,80.0,0.0,0.0,0.0,0.0,9.23,83.86715951569911,2.758149818433293,71.19366193720087,1,7742,training
-A-2511,3-[[2-(2-cyanoethoxy)ethyl][4-[(4-nitrophenyl)azo]phenyl]amino]propiononitrile,"InChI=1S/C20H20N6O3/c21-11-1-13-25(14-16-29-15-2-12-22)19-7-3-17(4-8-19)23-24-18-5-9-20(10-6-18)26(27)28/h3-10H,1-2,13-16H2",PNWYPUYECVECFF-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(cc1)N=Nc2ccc(cc2)N(CCOCCC#N)CCC#N,-4.5937500267,0.0,1,G1,392.41900000000027,4.660560000000005,107.20640000000006,29.0,8.0,0.0,9.0,11.0,148.0,2.0,0.0,0.0,2.0,127.91,168.1663260703705,1.981954006221757,897.7991580769423,1,7742,training
-A-2513,"N-{2-[(E)-2-(2-chloro-4,6-dinitrophenyl)diazen-1-yl]-5-(diethylamino)-4-methoxyphenyl}acetamide","InChI=1S/C19H21ClN6O6/c1-5-24(6-2)16-9-14(21-11(3)27)15(10-18(16)32-4)22-23-19-13(20)7-12(25(28)29)8-17(19)26(30)31/h7-10H,5-6H2,1-4H3,(H,21,27)",LJIKWZXCXJFCCB-UHFFFAOYSA-N,CCN(CC)c1cc(NC(C)=O)c(cc1OC)N=Nc2c(Cl)cc(cc2[N+]([O-])=O)[N+]([O-])=O,-4.6673277833,0.0,1,G1,464.8660000000002,5.385000000000005,119.79550000000008,32.0,9.0,1.0,13.0,9.0,170.0,2.0,0.0,0.0,2.0,152.57,187.6838508260697,2.6639877401405005,1086.4632009719114,1,7742,training
-A-2515,dibutyltin maleate,"InChI=1S/C4H4O4.2C4H9.Sn/c5-3(6)1-2-4(7)8;2*1-3-4-2;/h1-2H,(H,5,6)(H,7,8);2*1,3-4H2,2H3;/q;;;+2/p-2/b2-1+;;;",ZBBLRPRYYSJUCZ-YOTINIEPSA-L,CCCC[Sn++]CCCC.[O-]C(=O)\C=C\C([O-])=O,-4.5403282232,0.0,1,G1,346.9990000000001,0.1697999999999999,64.33800000000004,17.0,4.0,0.0,5.0,8.0,96.0,0.0,0.0,0.0,0.0,80.25999999999999,113.32635618649192,0.0,204.54551832721745,1,7742,training
-A-2516,hydroxyzincio 2-methylprop-2-enoate,"InChI=1S/C4H6O2.H2O.Zn/c1-3(2)4(5)6;;/h1H2,2H3,(H,5,6);1H2;/q;;+2/p-2",QBPJVVCNLUNWJN-UHFFFAOYSA-L,CC(=C)C(=O)O[Zn]O,-4.2239603591,0.0,1,G1,167.47899999999998,0.0105,23.12479999999999,8.0,3.0,1.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,46.53,55.74721029268905,3.4904530666021536,109.85105031544944,1,7742,training
-A-2517,"propane-1,2-diyl bisoctadec-9-enoate","InChI=1S/C39H72O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18-,21-19-",UMHYVXGZRGOICM-AUYXYSRISA-N,CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC\C=C/CCCCCCCC,-4.7817560925,0.0,1,G1,605.001,12.53629999999998,185.4169999999994,43.0,4.0,0.0,4.0,33.0,252.0,0.0,0.0,0.0,0.0,52.6,267.77797996963346,3.464262333315768,653.6224491870141,1,7742,training
-A-2519,"4',4'''-azobis[N-(9,10-dihydro-9,10-dioxo-1-anthryl)[1,1'-biphenyl]-4-carboxamide]","InChI=1S/C54H32N4O6/c59-49-39-7-1-3-9-41(39)51(61)47-43(49)11-5-13-45(47)55-53(63)35-19-15-31(16-20-35)33-23-27-37(28-24-33)57-58-38-29-25-34(26-30-38)32-17-21-36(22-18-32)54(64)56-46-14-6-12-44-48(46)52(62)42-10-4-2-8-40(42)50(44)60/h1-30H,(H,55,63)(H,56,64)",AJDUTMFFZHIJEM-UHFFFAOYSA-N,O=C(Nc1cccc2C(=O)c3ccccc3C(=O)c12)c4ccc(cc4)c5ccc(cc5)N=Nc6ccc(cc6)c7ccc(cc7)C(=O)Nc8cccc9C(=O)c%10ccccc%10C(=O)c89,-5.716458279299999,0.0,1,G1,832.872,11.491399999999986,243.33639999999943,64.0,8.0,2.0,10.0,8.0,304.0,8.0,0.0,2.0,10.0,151.2,365.5246877532341,0.7572961158188443,3077.4584550356085,1,7742,training
-A-2521,Violanthrone,InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(36)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H,YKSGNOMLAIJTLT-UHFFFAOYSA-N,O=C1c2ccccc2c3ccc4c5ccc6c7ccccc7C(=O)c8ccc(c9ccc1c3c49)c5c68,-5.5133127462,0.0,1,G1,456.5000000000003,7.946000000000002,152.58799999999982,36.0,2.0,0.0,2.0,0.0,164.0,9.0,0.0,0.0,9.0,34.14,203.16581333373725,1.6310913427614953,2308.747813327462,1,7742,training
-A-2525,Vat green 1,"InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3",JXUKQCUPTNLTCS-UHFFFAOYSA-N,COc1cc2c3ccccc3C(=O)c4ccc5c6ccc7C(=O)c8ccccc8c9cc(OC)c(c1c5c24)c6c79,-5.5991706951,0.0,1,G1,516.5520000000004,7.963200000000003,165.69199999999978,40.0,4.0,0.0,4.0,2.0,188.0,9.0,0.0,0.0,9.0,52.60000000000001,226.12278802154415,1.687231167684254,2468.341965847748,1,7742,training
-A-2526,"Alcohols, C12-15-branched and linear","InChI=1S/C12H26O/c1-3-5-6-9-12(8-4-2)10-7-11-13/h12-13H,3-11H2,1-2H3/t12-/m0/s1",YJIYBYOWBOONOU-LBPRGKRZSA-N,CCCCC[C@H](CCC)CCCO,-5.1563604082,0.1054266826500001,2,G3,186.339,3.7555000000000023,58.85980000000006,13.0,1.0,1.0,1.0,9.0,80.0,0.0,0.0,0.0,0.0,20.23,83.54784803838827,3.411278509533132,91.12526634448808,1,7742,training
-A-2528,"1,1-bis(tert-butylperoxy)cyclohexane","InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3",HSLFISVKRDQEBY-UHFFFAOYSA-N,CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C,-5.386213837300001,0.0146918888499998,2,G3,260.3739999999999,4.140200000000004,69.66200000000006,18.0,4.0,0.0,4.0,4.0,108.0,0.0,1.0,1.0,1.0,36.92,110.79043891096036,2.5743031500553983,223.50005622532865,1,7742,training
-A-2535,(2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid,"InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1",YUVKUEAFAVKILW-SECBINFHSA-N,C[C@@H](Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C(O)=O,-2.6227956692,0.5134917448499999,2,G2,327.25800000000004,3.744600000000002,73.48080000000002,23.0,4.0,1.0,8.0,5.0,122.0,2.0,0.0,0.0,2.0,68.65,128.84736628412617,2.019464302385253,668.6164989580775,1,7742,training
-A-2537,"1,1-bis[(2-methylbutan-2-yl)peroxy]cyclohexane","InChI=1S/C16H32O4/c1-7-14(3,4)17-19-16(12-10-9-11-13-16)20-18-15(5,6)8-2/h7-13H2,1-6H3",IMYCVFRTNVMHAD-UHFFFAOYSA-N,CCC(C)(C)OOC1(CCCCC1)OOC(C)(C)CC,-5.4600374185,0.5046440599099065,3,G4,288.428,4.920400000000005,78.89600000000007,20.0,4.0,0.0,4.0,8.0,120.0,0.0,1.0,1.0,1.0,36.92,123.52032313975356,2.61712741564938,258.20145961514646,1,7742,training
-A-2540,1-chlorooctane,"InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3",CNDHHGUSRIZDSL-UHFFFAOYSA-N,CCCCCCCCCl,-5.1722437893,0.3446544295500002,2,G3,148.67700000000002,3.5857000000000028,44.09600000000002,9.0,0.0,0.0,1.0,6.0,56.0,0.0,0.0,0.0,0.0,0.0,63.597112055487486,2.595082706793886,37.83229392178728,1,7742,training
-A-2542,"2,2-bis[(sulfanyloxy)methyl]butyl phosphinite 1,5-bis[2-methyl-3-(sulfanyloxy)-2-[(sulfanyloxy)methyl]propyl] pentanedioate","InChI=1S/C15H28O8S4.C6H15O3PS2/c1-14(8-20-24,9-21-25)6-18-12(16)4-3-5-13(17)19-7-15(2,10-22-26)11-23-27;1-2-6(3-7-10,4-8-11)5-9-12/h24-27H,3-11H2,1-2H3;11-12H,2-5,10H2,1H3",BTOXUEYJVDLLSS-UHFFFAOYSA-N,CCC(COP)(COS)COS.CC(COS)(COS)COC(=O)CCCC(=O)OCC(C)(COS)COS,-5.8419473099,0.0,1,G1,694.9400000000003,4.613600000000006,169.9969999999997,39.0,17.0,6.0,18.0,23.0,234.0,0.0,0.0,0.0,0.0,117.21000000000002,267.9898644517076,0.0,572.1546785259563,1,7742,training
-A-2544,"2-(2H-1,2,3-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol","InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3",IYAZLDLPUNDVAG-UHFFFAOYSA-N,CC(C)(C)CC(C)(C)c1ccc(O)c(c1)n2nc3ccccc3n2,-5.5097937283,1.3494850021999998,2,G2,323.44000000000005,4.839900000000005,97.62780000000004,24.0,4.0,1.0,4.0,3.0,126.0,3.0,0.0,0.0,3.0,50.94,142.6792675309772,2.058800388207291,838.966500565188,1,7742,training
-A-2545,"2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenol","InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3",MCPKSFINULVDNX-UHFFFAOYSA-N,Cc1ccc(O)c(c1)n2nc3ccccc3n2,-5.3526667277,0.3809769484500003,2,G3,225.251,2.43452,65.26680000000002,17.0,4.0,1.0,4.0,1.0,84.0,3.0,0.0,0.0,3.0,50.94,98.12467273020091,2.231574637429138,654.9473648267207,1,7742,training
-A-2546,"2-[(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)sulfanyl]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate","InChI=1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3",VFBJXXJYHWLXRM-UHFFFAOYSA-N,CC(C)(C)c1cc(CCC(=O)OCCSCCOC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,-5.8081724723,0.0,1,G1,642.9430000000002,8.672800000000008,186.89859999999933,45.0,7.0,2.0,7.0,12.0,252.0,2.0,0.0,0.0,2.0,93.06,276.2387044887314,1.753534382843407,1144.1972828914656,1,7742,training
-A-2547,2-[2-(2-{[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl]oxy}ethoxy)ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate,"InChI=1S/C34H50O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h19-22,37-38H,9-18H2,1-8H3",QSRJVOOOWGXUDY-UHFFFAOYSA-N,Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(c2)C(C)(C)C)cc(c1O)C(C)(C)C,-5.7684649408,0.4914833303499994,2,G3,586.7660000000003,5.994640000000008,163.28559999999968,42.0,8.0,2.0,8.0,15.0,234.0,2.0,0.0,0.0,2.0,111.52,250.8829164647936,1.5299518527780336,1093.9939028350352,1,7742,training
-A-2548,2-benzoyl-5-(octyloxy)phenol,"InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3",QUAMTGJKVDWJEQ-UHFFFAOYSA-N,CCCCCCCCOc1ccc(c(O)c1)C(=O)c2ccccc2,-5.5137980476,1.5,2,G2,326.43600000000004,5.362500000000006,96.85230000000004,24.0,3.0,1.0,3.0,10.0,128.0,2.0,0.0,0.0,2.0,46.53,143.84227743687714,1.847847451861207,634.7870461945519,1,7742,training
-A-2549,2-butyloctan-1-ol,"InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3",XMVBHZBLHNOQON-UHFFFAOYSA-N,CCCCCCC(CO)CCCC,-5.2703037605,0.0,1,G1,186.339,3.755500000000003,58.85980000000006,13.0,1.0,1.0,1.0,9.0,80.0,0.0,0.0,0.0,0.0,20.23,83.54784803838825,3.2537028970466646,91.12526634448808,1,7742,training
-A-2550,2-decyltetradecan-1-ol,"InChI=1S/C24H50O/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25)21-19-17-15-12-10-8-6-4-2/h24-25H,3-23H2,1-2H3",CAYHVMBQBLYQMT-UHFFFAOYSA-N,CCCCCCCCCCCCC(CO)CCCCCCCCCC,-5.549815883300001,0.0,1,G1,354.6630000000002,8.436700000000007,114.2638000000001,25.0,1.0,1.0,1.0,21.0,152.0,0.0,0.0,0.0,0.0,20.23,159.9271534111476,3.276407751325816,226.1355047616759,1,7742,training
-A-2551,2-dodecylhexadecan-1-ol,"InChI=1S/C28H58O/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28(27-29)25-23-21-19-17-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3",DEMBLPGWNXUBIQ-UHFFFAOYSA-N,CCCCCCCCCCCCCCC(CO)CCCCCCCCCCCC,-5.6135997753,0.0,1,G1,410.7710000000004,9.997099999999996,132.73180000000005,29.0,1.0,1.0,1.0,25.0,176.0,0.0,0.0,0.0,0.0,20.23,185.38692186873405,3.266926025531704,275.4873866763125,1,7742,training
-A-2552,2-ethyl-1-{[(2-ethylhexyl)oxy]methoxy}hexane,"InChI=1S/C17H36O2/c1-5-9-11-16(7-3)13-18-15-19-14-17(8-4)12-10-6-2/h16-17H,5-15H2,1-4H3",QPIWJVQXEMCELO-UHFFFAOYSA-N,CCCCC(CC)COCOCC(CC)CCCC,-5.4353234735,0.0,1,G1,272.473,5.409900000000006,83.38300000000008,19.0,2.0,0.0,2.0,14.0,116.0,0.0,0.0,0.0,0.0,18.46,120.80541531718904,3.497669211486053,152.64499996502863,1,7742,training
-A-2553,2-hexyldecan-1-ol,"InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3",XULHFMYCBKQGEE-UHFFFAOYSA-N,CCCCCCCCC(CO)CCCCCC,-5.3846168146,0.0,1,G1,242.44699999999992,5.315900000000005,77.32780000000007,17.0,1.0,1.0,1.0,13.0,104.0,0.0,0.0,0.0,0.0,20.23,109.0076164959747,3.2841558880602304,133.48686830125578,1,7742,training
-A-2554,"2-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-4-methylphenol","InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3",OCWYEMOEOGEQAN-UHFFFAOYSA-N,Cc1cc(n2nc3ccc(Cl)cc3n2)c(O)c(c1)C(C)(C)C,-5.4994176265,1.19897000435,2,G2,315.8040000000001,4.3854200000000025,88.97680000000004,22.0,4.0,1.0,5.0,1.0,114.0,3.0,0.0,0.0,3.0,50.94,133.88770741466902,2.235872867495884,862.2019333664629,1,7742,training
-A-2555,2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol,"InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3",GPNYZBKIGXGYNU-UHFFFAOYSA-N,CCc1cc(Cc2cc(CC)cc(c2O)C(C)(C)C)c(O)c(c1)C(C)(C)C,-5.5665093776,1.5665610928500002,2,G2,368.5610000000001,6.408400000000008,115.17560000000006,27.0,2.0,2.0,2.0,4.0,148.0,2.0,0.0,0.0,2.0,40.46,164.82121231710894,2.635012118953408,748.1833421841261,1,7742,training
-A-2556,2-tetradecyloctadecan-1-ol,"InChI=1S/C32H66O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32(31-33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3",RTXVDAJGIYOHFY-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCC,-5.66920434,0.0,1,G1,466.8790000000005,11.557499999999983,151.19979999999984,33.0,1.0,1.0,1.0,29.0,200.0,0.0,0.0,0.0,0.0,20.23,210.8466903263205,3.257673259986062,326.4650059388288,1,7742,training
-A-2559,3-octadecyl-1-{3-[(octadecylcarbamoyl)amino]propyl}urea,"InChI=1S/C41H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-40(46)44-38-35-39-45-41(47)43-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3,(H2,42,44,46)(H2,43,45,47)",UZXKVMHAGOJYHP-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCNC(=O)NCCCNC(=O)NCCCCCCCCCCCCCCCCCC,-5.8229189425,0.0,1,G1,665.1489999999997,12.497899999999984,206.51179999999923,47.0,2.0,4.0,6.0,38.0,280.0,0.0,0.0,0.0,0.0,82.26,293.85942853821354,3.244683697225033,578.5656120232067,1,7742,training
-A-2561,4-amino-N-(2-ethylhexyl)benzene-1-sulfonamide,"InChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3",HHEXVLXMZIVFSS-UHFFFAOYSA-N,CCCCC(CC)CN[S](=O)(=O)c1ccc(N)cc1,-5.453967766799999,0.0,1,G1,284.425,2.7635000000000005,79.34890000000004,19.0,3.0,2.0,5.0,8.0,108.0,1.0,0.0,0.0,1.0,72.19,116.00146880770568,2.6136360098361164,468.7242608991908,1,7742,training
-A-2564,6-[3-(decanoyloxy)-2-[(heptanoyloxy)methyl]-2-[(octanoyloxy)methyl]propoxy]-6-oxohexanoic acid,"InChI=1S/C10H20O2.C8H16O2.C6H10O4.C6H14O3.C6H12O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9;1-2-3-4-5-6(7)8/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;2-5H2,1H3,(H,7,8)",YCGWUEYSZNACHN-UHFFFAOYSA-N,CCCCCCCCCC(O)=O.CCCCCCCC(O)=O.CCCCCC(O)=O.CCC(CO)(CO)CO.OC(=O)CCCCC(O)=O,-5.8530645557000005,0.0,1,G1,712.9590000000003,7.370200000000008,190.7563999999996,49.0,8.0,8.0,13.0,27.0,294.0,0.0,0.0,0.0,0.0,247.18999999999997,294.69703016361467,-1.6566989379377407e-07,719.7083334575333,1,7742,training
-A-2565,Pigment Red 224,InChI=1S/C24H8O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h1-8H,CLYVDMAATCIVBF-UHFFFAOYSA-N,O=C1OC(=O)c2ccc3c4ccc5C(=O)OC(=O)c6ccc(c7ccc1c2c37)c4c56,-5.5936426625,0.0,1,G1,392.3220000000002,3.546000000000002,114.64800000000002,30.0,6.0,0.0,6.0,0.0,140.0,7.0,0.0,0.0,7.0,94.56,163.73516211837247,1.9470579005489248,1791.0455870557253,1,7742,training
-A-2566,"O,O,O-tris(4-nitrophenyl) thiophosphate","InChI=1S/C18H12N3O9PS/c22-19(23)13-1-7-16(8-2-13)28-31(32,29-17-9-3-14(4-10-17)20(24)25)30-18-11-5-15(6-12-18)21(26)27/h1-12H",DMRUHNJUTAJPSU-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(O[P](=S)(Oc2ccc(cc2)[N+]([O-])=O)Oc3ccc(cc3)[N+]([O-])=O)cc1,-5.6788341975,0.0,1,G1,477.3470000000002,5.172500000000003,115.4582,32.0,10.0,0.0,14.0,9.0,164.0,3.0,0.0,0.0,3.0,157.11,184.225082490858,1.8896076724364452,1050.9072421635276,1,7742,training
-A-2567,barium(2+) ion 4-[(E)-2-(5-chloro-4-methyl-2-sulfonatophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxylate,"InChI=1S/C18H13ClN2O6S.Ba/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,20H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2/b21-16+;",TTXAKIMEQNUACJ-JEBHESKQSA-L,[Ba++].Cc1cc(c(N\N=C/2C(=O)C(=Cc3ccccc23)C([O-])=O)cc1Cl)[S]([O-])(=O)=O,-5.745185694400001,0.80102999565,2,G2,556.1420000000003,0.7039199999999999,104.4989,29.0,8.0,1.0,11.0,4.0,144.0,2.0,0.0,1.0,3.0,138.79,211.02335726345908,2.9999967513369343e-06,1190.8326565222303,1,7742,training
-A-2568,barium(2+) ion bis(2-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate),"InChI=1S/2C20H14N2O4S.Ba/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,21H,(H,24,25,26);/q;;+2/p-2/b2*22-19-;",MMXGUEISHWEPDM-JBLAVHSWSA-L,[Ba++].[O-][S](=O)(=O)c1c(N\N=C\2C(=O)C=Cc3ccccc23)ccc4ccccc14.[O-][S](=O)(=O)c5c(N\N=C\6C(=O)C=Cc7ccccc67)ccc8ccccc58,-5.9504281438,0.7596752758188374,3,G4,892.13,5.931200000000005,210.86179999999965,55.0,12.0,2.0,15.0,6.0,268.0,6.0,0.0,2.0,8.0,197.32,355.4876126563324,1.8367346282142882e-07,2691.613539754247,1,7742,training
-A-2569,bis(11-methyldodecyl) phthalate,"InChI=1S/C34H58O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-37-33(35)31-25-19-20-26-32(31)34(36)38-28-22-16-12-8-6-10-14-18-24-30(3)4/h19-20,25-26,29-30H,5-18,21-24,27-28H2,1-4H3",BCSGAWBQJHXXSE-UHFFFAOYSA-N,CC(C)CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C,-5.724958731699999,0.0,1,G1,530.8340000000004,10.333999999999994,159.7889999999997,38.0,4.0,0.0,4.0,24.0,218.0,1.0,0.0,0.0,1.0,52.60000000000001,234.1999169817034,2.1343696311526954,663.9509338586317,1,7742,training
-A-2570,calcium bis[2-[(2-hydroxynaphthyl)azo]naphthalenesulphonate],"InChI=1S/2C20H14N2O4S.Ca/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,21H,(H,24,25,26);/q;;+2/p-2/b2*22-19-;",AKLXUSFMCRHRNU-JBLAVHSWSA-L,[Ca++].[O-][S](=O)(=O)c1c(N\N=C\2C(=O)C=Cc3ccccc23)ccc4ccccc14.[O-][S](=O)(=O)c5c(N\N=C\6C(=O)C=Cc7ccccc67)ccc8ccccc58,-5.9003015698,0.0,1,G1,794.88,5.931200000000005,210.86179999999965,55.0,12.0,2.0,15.0,6.0,268.0,6.0,0.0,2.0,8.0,197.32,345.0272400932337,1.8367346282142882e-07,2691.613539754247,1,7742,training
-A-2572,diisotridecyl adipate,"InChI=1S/C32H62O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-35-31(33)25-19-20-26-32(34)36-28-22-16-12-8-6-10-14-18-24-30(3)4/h29-30H,5-28H2,1-4H3",WPUKZOKYKHYASK-UHFFFAOYSA-N,CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C,-5.708288296799999,1.577544714312452,5,G4,510.84400000000056,9.967,153.16799999999978,36.0,4.0,0.0,4.0,27.0,214.0,0.0,0.0,0.0,0.0,52.60000000000001,224.6025912332258,3.2991587595383853,442.54728249200537,1,7742,training
-A-2573,docosan-1-ol,"InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3",NOPFSRXAKWQILS-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCO,-5.5140281479,0.0,1,G1,326.60900000000004,7.800600000000008,105.09980000000007,23.0,1.0,1.0,1.0,20.0,140.0,0.0,0.0,0.0,0.0,20.23,147.19726918235438,2.9219621943934726,170.4117611359987,1,7742,training
-A-2574,dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate,"InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3",GHKOFFNLGXMVNJ-UHFFFAOYSA-N,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,-5.711686621799999,0.0,1,G1,514.8570000000005,9.428,152.16499999999982,35.0,5.0,0.0,5.0,28.0,208.0,0.0,0.0,0.0,0.0,52.60000000000001,221.9958170297978,3.2715698565258533,415.6374521035011,1,7742,training
-A-2575,ethyl 4-[[(methylphenylamino)methylene]amino]benzoate,"InChI=1S/C17H18N2O2/c1-3-21-17(20)14-9-11-15(12-10-14)18-13-19(2)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3",GNGYPJUKIKDJQT-UHFFFAOYSA-N,CCOC(=O)c1ccc(cc1)N=CN(C)c2ccccc2,-5.4507770249,0.0,1,G1,282.343,3.659500000000002,85.39550000000004,21.0,3.0,0.0,4.0,5.0,108.0,2.0,0.0,0.0,2.0,41.9,124.24343138315818,2.0288891184620623,606.4470515313365,1,7742,training
-A-2577,hexadecyl hexadecyloxy dicarbonate,"InChI=1S/C34H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33(35)39-40-34(36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3",QWVBGCWRHHXMRM-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC,-5.7565570001,0.0,1,G1,570.8960000000003,12.170399999999985,165.48999999999964,40.0,6.0,0.0,6.0,30.0,238.0,0.0,0.0,0.0,0.0,71.06,247.48886123677107,3.268382566197526,478.5613121459012,1,7742,training
-A-2578,hexadecyl(trimethoxy)silane,"InChI=1S/C19H42O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20-2,21-3)22-4/h5-19H2,1-4H3",RSKGMYDENCAJEN-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC[Si](OC)(OC)OC,-5.5398636413,0.0,1,G1,346.62800000000004,6.345800000000007,101.90000000000008,23.0,3.0,0.0,4.0,18.0,140.0,0.0,0.0,0.0,0.0,27.69,146.39981760759105,3.245766365051746,224.3899522598448,1,7742,training
-A-2579,hexanal; pentanal; propanedial,"InChI=1S/C6H12O.C5H10O.C3H4O2/c1-2-3-4-5-6-7;1-2-3-4-5-6;4-2-1-3-5/h6H,2-5H2,1H3;5H,2-4H2,1H3;2-3H,1H2",BJBMXVQYJNODIZ-UHFFFAOYSA-N,CCCCCC=O.CCCCC=O.O=CCC=O,-5.4122219139,0.0,1,G1,258.35799999999995,2.9154000000000018,72.54000000000005,18.0,4.0,0.0,4.0,9.0,106.0,0.0,0.0,0.0,0.0,68.28,110.141249222219,-1.9047202614270086e-07,172.63280491264965,1,7742,training
-A-2582,icosan-1-ol,"InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3",BTFJIXJJCSYFAL-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCO,-5.4750243489,0.0,1,G1,298.55499999999995,7.020400000000008,95.86580000000008,21.0,1.0,1.0,1.0,18.0,128.0,0.0,0.0,0.0,0.0,20.23,134.46738495356115,2.901443984538413,149.221349491463,1,7742,training
-A-2583,manganese(3+) ion ammonium (phosphonatooxy)phosphonate,"InChI=1S/Mn.H3N.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;1H3;(H2,1,2,3)(H2,4,5,6)/q+3;;/p-3",UHHXUPJJDHEMGX-UHFFFAOYSA-K,[NH4+].[Mn+3].[O-][P]([O-])(=O)O[P]([O-])([O-])=O,-5.392552750599999,0.0,1,G1,246.918,-2.9659,22.282800000000005,11.0,7.0,1.0,11.0,2.0,68.0,0.0,0.0,0.0,0.0,172.11,72.49538113684142,-3.1999997430000204e-07,156.87959510731497,1,7742,training
-A-2584,octadecan-1-ol,"InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3",GLDOVTGHNKAZLK-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCO,-5.432168875,1.4793036574,2,G2,270.50099999999986,6.240200000000008,86.63180000000007,19.0,1.0,1.0,1.0,16.0,116.0,0.0,0.0,0.0,0.0,20.23,121.73750072476794,2.8766966445353965,128.62570933197804,1,7742,training
-A-2586,propan-2-yl dodecanoate,"InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3",UJPPXNXOEVDSRW-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OC(C)C,-5.384537990399999,0.0,1,G1,242.403,4.858900000000005,73.07200000000006,17.0,2.0,0.0,2.0,11.0,102.0,0.0,0.0,0.0,0.0,26.3,107.12350795893272,3.10164393503676,175.7606331626225,1,7742,training
-A-2587,tetracosan-1-ol,"InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3",TYWMIZZBOVGFOV-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCCCO,-5.549815883300001,0.0,1,G1,354.6630000000001,8.580800000000004,114.3338000000001,25.0,1.0,1.0,1.0,22.0,152.0,0.0,0.0,0.0,0.0,20.23,159.9271534111476,2.939250071405689,192.141154705683,1,7742,training
-A-2589,undec-3-ene,"InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+",SDTYFWAQLSIEBH-FNORWQNLSA-N,CCCCCCC\C=C\CC,-5.1883574821,0.039590623,2,G3,154.29699999999997,4.313100000000004,52.80700000000004,11.0,0.0,0.0,0.0,7.0,66.0,0.0,0.0,0.0,0.0,0.0,71.69906913961137,2.8452531812362967,82.03910001730776,1,7742,training
-A-2590,vinyl laurate,"InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3",GLVVKKSPKXTQRB-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OC=C,-5.3547996853,0.0,1,G1,226.36,4.594000000000004,68.13300000000005,16.0,2.0,0.0,2.0,11.0,94.0,0.0,0.0,0.0,0.0,26.3,100.06896281235188,3.0338210568951656,175.57415488668804,1,7742,training
-A-2591,zinc(2+) ion bis((dibutylcarbamothioyl)sulfanide),"InChI=1S/2C9H19NS2.Zn/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2",BOXSVZNGTQTENJ-UHFFFAOYSA-L,[Zn++].CCCCN(CCCC)C([S-])=S.CCCCN(CCCC)C([S-])=S,-5.6759230824,0.0,1,G1,474.1580000000003,5.438300000000006,122.70400000000006,25.0,4.0,0.0,7.0,12.0,144.0,0.0,0.0,0.0,0.0,6.48,191.3797873302859,-3.723076823100594e-07,271.45119045491765,1,7742,training
-A-2594,methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate,"InChI=1S/C20H23N3O3/c1-20(2,3)14-11-13(9-10-18(24)26-4)12-17(19(14)25)23-21-15-7-5-6-8-16(15)22-23/h5-8,11-12,25H,9-10H2,1-4H3",UJRDRFZCRQNLJM-UHFFFAOYSA-N,COC(=O)CCc1cc(n2nc3ccccc3n2)c(O)c(c1)C(C)(C)C,-6.849323575900001,0.0,1,G1,353.42200000000014,3.529200000000002,99.56680000000004,26.0,6.0,1.0,6.0,4.0,136.0,3.0,0.0,0.0,3.0,77.24000000000001,151.9543348605279,2.1113776304983407,921.5800773344608,1,7742,training
-A-2595,3-octadecyl-1-[4-({4-[(octadecylcarbamoyl)amino]phenyl}methyl)phenyl]urea,"InChI=1S/C51H88N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-52-50(56)54-48-39-35-46(36-40-48)45-47-37-41-49(42-38-47)55-51(57)53-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-45H2,1-2H3,(H2,52,54,56)(H2,53,55,57)",IHBLBMDDUQOYLA-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCCCCCCCCCCCC)cc2)cc1,-5.9429946413,0.0,1,G1,789.2909999999991,16.043399999999966,248.82479999999896,57.0,2.0,4.0,6.0,38.0,324.0,2.0,0.0,0.0,2.0,82.26,351.24373272154816,1.4079171324661868,1105.2050002437854,1,7742,training
-A-2598,"[1,3(or 1,4)-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide","InChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-11-13-16(14-12-15)20(9,10)24-22-18(4,5)6/h11-14H,1-10H3",GWQOYRSARAWVTC-UHFFFAOYSA-N,CC(C)(C)OOC(C)(C)c1ccc(cc1)C(C)(C)OOC(C)(C)C,-5.7371515873000005,0.5951658490999994,2,G2,338.4880000000001,5.650200000000006,96.34000000000007,24.0,4.0,0.0,4.0,6.0,138.0,1.0,0.0,0.0,1.0,36.92,146.85336427055367,2.8384135545500784,467.0552097045791,1,7742,training
-A-2601,"1,1'-disulfanediyldioctadecane","InChI=1S/C36H74S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3",MQQKTNDBASEZSD-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCC,-6.057758885499999,0.0,1,G1,571.1220000000002,14.890799999999963,184.0079999999994,38.0,2.0,0.0,2.0,35.0,230.0,0.0,0.0,0.0,0.0,0.0,251.15840716879103,3.007734982296973,347.53854556277946,1,7742,training
-A-2602,2-decyltetradecanoic acid,"InChI=1S/C24H48O2/c1-3-5-7-9-11-13-14-16-18-20-22-23(24(25)26)21-19-17-15-12-10-8-6-4-2/h23H,3-22H2,1-2H3,(H,25,26)",OYXVDHZABMXCMX-UHFFFAOYSA-N,CCCCCCCCCCCCC(CCCCCCCCCC)C(O)=O,-5.867639521599999,0.0,1,G1,368.6460000000001,8.529000000000007,114.8138000000001,26.0,1.0,1.0,2.0,21.0,156.0,0.0,0.0,0.0,0.0,37.3,164.08867551119135,3.462612790466041,287.9352303717598,1,7742,training
-A-2606,N-(2-ethoxyphenyl)-N'-[4-(10-methylundecyl)phenyl]ethanediamide,"InChI=1S/C28H40N2O3/c1-4-33-26-17-13-12-16-25(26)30-28(32)27(31)29-24-20-18-23(19-21-24)15-11-9-7-5-6-8-10-14-22(2)3/h12-13,16-22H,4-11,14-15H2,1-3H3,(H,29,31)(H,30,32)",PIPJHDJQUXGVNR-UHFFFAOYSA-N,CCOc1ccccc1NC(=O)C(=O)Nc2ccc(CCCCCCCCCC(C)C)cc2,-6.0994494699,0.0,1,G1,452.63900000000046,6.981800000000008,136.79039999999995,33.0,3.0,2.0,5.0,14.0,180.0,2.0,0.0,0.0,2.0,67.42999999999999,198.86388495271729,1.6690637732324365,846.4759254775208,1,7742,training
-A-2608,"2-ethylhexyl 3,5,5-trimethylhexanoate","InChI=1S/C17H34O2/c1-7-9-10-15(8-2)13-19-16(18)11-14(3)12-17(4,5)6/h14-15H,7-13H2,1-6H3",LCVHZNSIAYNAGX-UHFFFAOYSA-N,CCCCC(CC)COC(=O)CC(C)CC(C)(C)C,-5.9549769717,1.2385606273499996,2,G2,270.45699999999994,5.2084000000000055,82.11800000000007,19.0,2.0,0.0,2.0,9.0,114.0,0.0,0.0,0.0,0.0,26.3,119.8533921877259,3.901283560037207,240.1368447931823,1,7742,training
-A-2610,"heptyl 3-[3-(2H-1,2,3-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate nonyl 3-[3-(2H-1,2,3-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate octyl 3-[3-(2H-1,2,3-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate","InChI=1S/C26H35N3O3/c1-6-18(2)10-9-15-32-24(30)14-13-19-16-20(26(3,4)5)25(31)23(17-19)29-27-21-11-7-8-12-22(21)28-29/h7-8,11-12,16-18,31H,6,9-10,13-15H2,1-5H3",HMILXGPZMQDAKE-UHFFFAOYSA-N,CCC(C)CCCOC(=O)CCc1cc(n2nc3ccccc3n2)c(O)c(c1)C(C)(C)C,-6.1639401792,0.6109243748000002,2,G2,437.5840000000002,5.725700000000007,127.19880000000006,32.0,6.0,1.0,6.0,9.0,172.0,3.0,0.0,0.0,3.0,77.24000000000001,190.14398754690757,1.77345646641,1032.8546183915116,1,7742,training
-A-2613,dicalcium (phosphonatooxy)phosphonate,"InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4",JUNWLZAGQLJVLR-UHFFFAOYSA-J,[Ca++].[Ca++].[O-][P]([O-])(=O)O[P]([O-])([O-])=O,-5.998459357100001,0.0,1,G1,254.097,-4.1012,27.805999999999997,11.0,7.0,0.0,11.0,2.0,56.0,0.0,0.0,0.0,0.0,135.61,121.99554649112244,-3.1999997430000204e-07,154.87959510731497,1,7742,training
-A-2614,"4-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]phenyl methanesulfonate","InChI=1S/C21H15NO6S/c1-29(26,27)28-13-8-6-12(7-9-13)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3",NTZOUXAZCADJBZ-UHFFFAOYSA-N,C[S](=O)(=O)Oc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)cc1,-6.214227984500001,0.0,1,G1,409.41900000000015,3.249600000000002,106.61030000000002,29.0,7.0,2.0,8.0,4.0,146.0,3.0,0.0,1.0,4.0,109.77,166.24967434452873,1.7377672312529389,1262.828863024641,1,7742,training
-A-2617,4-(2-{3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl}propan-2-yl)phenol,"InChI=1S/C24H26O2/c1-17(21-6-10-23(25)11-7-21)14-19-4-3-5-20(16-19)15-18(2)22-8-12-24(26)13-9-22/h3-13,16-18,25-26H,14-15H2,1-2H3",KOWHWSRFLBFYRR-UHFFFAOYSA-N,CC(Cc1cccc(CC(C)c2ccc(O)cc2)c1)c3ccc(O)cc3,-6.238635640399999,0.0,1,G1,346.4700000000001,5.790200000000007,106.89360000000003,26.0,2.0,2.0,2.0,6.0,134.0,3.0,0.0,0.0,3.0,40.46,155.3237117223967,1.672361506908547,766.0944273759578,1,7742,training
-A-2618,N-(3-methylphenyl)-4-{4-[(3-methylphenyl)(phenyl)amino]phenyl}-N-phenylaniline,"InChI=1S/C38H32N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-28H,1-2H3",OGGKVJMNFFSDEV-UHFFFAOYSA-N,Cc1cccc(c1)N(c2ccccc2)c3ccc(cc3)c4ccc(cc4)N(c5ccccc5)c6cccc(C)c6,-6.4121983796,0.0,1,G1,516.6880000000003,10.910039999999988,170.7179999999995,40.0,2.0,0.0,2.0,7.0,194.0,6.0,0.0,0.0,6.0,6.48,236.96642571901705,1.32084868349153,1559.02954949118,1,7742,training
-A-2619,N-methyl-N-phenyl{[methyl(phenyl)carbamothioyl]disulfanyl}carbothioamide,"InChI=1S/C16H16N2S4/c1-17(13-9-5-3-6-10-13)15(19)21-22-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3",RDQQCSOIXMZZQR-UHFFFAOYSA-N,CN(C(=S)SSC(=S)N(C)c1ccccc1)c2ccccc2,-6.2607699922,2.1505149978499998,2,G2,364.58600000000007,5.210400000000004,110.068,22.0,4.0,0.0,6.0,2.0,114.0,2.0,0.0,0.0,2.0,6.48,149.83167575504405,1.8946866831024087,573.6087701721092,1,7742,training
-A-2620,"N-{2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl}acetamide","InChI=1S/C19H19N7O5/c1-4-24(5-2)14-6-7-16(17(9-14)21-12(3)27)22-23-19-13(11-20)8-15(25(28)29)10-18(19)26(30)31/h6-10H,4-5H2,1-3H3,(H,21,27)",NHBNDXGKNAEBAI-UHFFFAOYSA-N,CCN(CC)c1ccc(N=Nc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C#N)c(NC(C)=O)c1,-6.327772594400001,0.0,1,G1,425.40500000000014,4.594680000000004,112.94850000000002,31.0,9.0,1.0,12.0,8.0,160.0,2.0,0.0,0.0,2.0,167.13,176.65961905114983,2.6073291407288486,1103.555988696724,1,7742,training
-A-2622,"Sorbitan monolaurate, ethoxylated","InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3",HMFKFHLTUCJZJO-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO,-6.417202563200001,0.0,1,G1,522.6760000000004,1.9984000000000008,133.83940000000004,36.0,10.0,3.0,10.0,25.0,214.0,0.0,1.0,1.0,1.0,133.14,216.08246746788865,2.267923922124221,507.1165688714637,1,7742,training
-A-2623,16-methylheptadecan-1-ol,"InChI=1S/C18H38O/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h18-19H,3-17H2,1-2H3",WNWHHMBRJJOGFJ-UHFFFAOYSA-N,CC(C)CCCCCCCCCCCCCCCO,-6.256077615900001,0.0,1,G1,270.50099999999986,6.096100000000007,86.56180000000008,19.0,1.0,1.0,1.0,15.0,116.0,0.0,0.0,0.0,0.0,20.23,121.73750072476794,2.914073356109064,153.76927278138976,1,7742,training
-A-2624,"2,3-bis(acetyloxy)propyl dodecanoate","InChI=1S/C19H34O6/c1-4-5-6-7-8-9-10-11-12-13-19(22)24-15-18(25-17(3)21)14-23-16(2)20/h18H,4-15H2,1-3H3",NBMAHNZMRSQCPG-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O,-6.378367614400001,0.0,1,G1,358.47500000000014,3.945300000000002,94.99000000000008,25.0,6.0,0.0,6.0,15.0,146.0,0.0,0.0,0.0,0.0,78.9,151.13341107562047,3.7044575103015074,380.1106070884596,1,7742,training
-A-2625,"2-Butenedioic acid (E)-, di-C12-18-alkyl esters","InChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-33(35)29-30-34(36)38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28,31-32H2,1-2H3/b30-29+",CUKXIDNDOQQWQN-QVIHXGFCSA-N,CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCC,-6.5537875846,0.0,1,G1,536.8820000000005,10.811399999999992,162.44799999999967,38.0,4.0,0.0,4.0,30.0,224.0,0.0,0.0,0.0,0.0,52.60000000000001,236.6428724298348,3.3543056887398905,482.5788609660426,1,7742,training
-A-2626,"2-Butenedioic acid (E)-, di-C8-18-alkyl esters","InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15+",TVWTZAGVNBPXHU-FOCLMDBBSA-N,CCCCCCCCOC(=O)\C=C\C(=O)OCCCCCCCC,-6.356030959,0.0,1,G1,340.5040000000002,5.350000000000006,97.81000000000007,24.0,4.0,0.0,4.0,16.0,140.0,0.0,0.0,0.0,0.0,52.60000000000001,147.5336828282822,3.4788856778776065,304.5305499972184,1,7742,training
-A-2627,bis(4-isocyanatophenyl) [(4-isocyanatophenyl)sulfanyl]phosphonate,"InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H",KGLSETWPYVUTQX-UHFFFAOYSA-N,O=C=Nc1ccc(O[P](=S)(Oc2ccc(cc2)N=C=O)Oc3ccc(cc3)N=C=O)cc1,-6.4917192558000005,0.0,1,G1,465.38300000000015,5.349800000000004,118.8395,32.0,10.0,0.0,11.0,9.0,158.0,3.0,0.0,0.0,3.0,115.98,186.5315154242601,1.8861579317760235,1116.142647202464,1,7742,training
-A-2628,bis(8-methylnonyl) but-2-enedioate,"InChI=1S/C24H44O4/c1-21(2)15-11-7-5-9-13-19-27-23(25)17-18-24(26)28-20-14-10-6-8-12-16-22(3)4/h17-18,21-22H,5-16,19-20H2,1-4H3/b18-17+",WVUCNLQROBXNOX-ISLYRVAYSA-N,CC(C)CCCCCCCOC(=O)\C=C\C(=O)OCCCCCCCC(C)C,-6.4222745911,0.0,1,G1,396.6120000000003,6.622200000000008,116.13800000000008,28.0,4.0,0.0,4.0,18.0,164.0,0.0,0.0,0.0,0.0,52.60000000000001,172.99345128586864,3.477842355482613,374.8282108715606,1,7742,training
-A-2629,didodecyl but-2-enedioate,"InChI=1S/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3/b24-23+",HEJZJSIRBLOWPD-WCWDXBQESA-N,CCCCCCCCCCCCOC(=O)\C=C\C(=O)OCCCCCCCCCCCC,-6.4797384219000005,0.0,1,G1,452.7200000000005,8.470800000000008,134.746,32.0,4.0,0.0,4.0,24.0,188.0,0.0,0.0,0.0,0.0,52.60000000000001,198.4532197434551,3.394917032268413,404.7133265610699,1,7742,training
-A-2630,propan-2-yl (9Z)-octadec-9-enoate,"InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-",PZQSQRCNMZGWFT-QXMHVHEDSA-N,CCCCCCCC\C=C/CCCCCCCC(=O)OC(C)C,-6.3351890163,0.0,1,G1,324.549,6.975500000000008,100.68000000000008,23.0,2.0,0.0,2.0,16.0,136.0,0.0,0.0,0.0,0.0,26.3,144.62355761312816,3.175259500107785,281.5661568283565,1,7742,training
-A-2631,"2,2-bis(hydroxymethyl)propane-1,3-diol; decanoic acid; heptanoic acid; octanoic acid","InChI=1S/C10H20O2.C8H16O2.C7H14O2.C5H12O4/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);2-6H2,1H3,(H,8,9);6-9H,1-4H2",DZVDMBMUZJQKGH-UHFFFAOYSA-N,CCCCCCCCCC(O)=O.CCCCCCCC(O)=O.CCCCCCC(O)=O.OCC(CO)(CO)CO,-6.6194034302,0.0,1,G1,582.8160000000005,5.626600000000007,158.4285999999999,40.0,7.0,7.0,10.0,23.0,242.0,0.0,0.0,0.0,0.0,192.82,242.38426837142228,-2.176175092786143e-07,519.0727020317363,1,7742,training
-A-2633,triethoxy(octyl)silane,"InChI=1S/C14H32O3Si/c1-5-9-10-11-12-13-14-18(15-6-2,16-7-3)17-8-4/h5-14H2,1-4H3",MSRJTTSHWYDFIU-UHFFFAOYSA-N,CCCCCCCC[Si](OCC)(OCC)OCC,-6.327740788400001,0.0,1,G1,276.493,4.395300000000004,78.81500000000007,18.0,3.0,0.0,4.0,13.0,110.0,0.0,0.0,0.0,0.0,27.69,114.57510703560796,3.9686872686555104,159.40248911719408,1,7742,training
-A-2635,12-hydroxy-N-[2-(12-hydroxyoctadecanamido)ethyl]octadecanamide,"InChI=1S/C38H76N2O4/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-37(43)39-33-34-40-38(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h35-36,41-42H,3-34H2,1-2H3,(H,39,43)(H,40,44)",YLWQQYRYYZPZLJ-UHFFFAOYSA-N,CCCCCCC(O)CCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(O)CCCCCC,-6.7352071916,0.0,1,G1,625.0360000000002,9.6834,187.89099999999945,44.0,4.0,4.0,6.0,35.0,262.0,0.0,0.0,0.0,0.0,98.66,273.25334533219973,3.35285010378456,563.6394763958584,1,7742,training
-A-2636,"2-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-4H-3,1-benzoxazin-4-one",InChI=1S/C22H12N2O4/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20/h1-12H,BBITXNWQALLODC-UHFFFAOYSA-N,O=C1OC(=Nc2ccccc12)c3ccc(cc3)C4=Nc5ccccc5C(=O)O4,-6.5170402935,0.0,1,G1,368.3480000000001,4.023400000000002,104.988,28.0,6.0,0.0,6.0,2.0,134.0,5.0,0.0,0.0,5.0,86.2,157.2808944050941,1.5814985549894447,1337.678418828208,1,7742,training
-A-2637,(13Z)-docos-13-enamide,"InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-",UAUDZVJPLUQNMU-KTKRTIGZSA-N,CCCCCCCC\C=C/CCCCCCCCCCCC(N)=O,-6.5283921465,1.0659718191000005,2,G2,337.5920000000001,7.069600000000007,107.11440000000007,24.0,1.0,1.0,2.0,19.0,142.0,0.0,0.0,0.0,0.0,43.09,151.2148451950306,3.0620091981522943,285.6945021246863,1,7742,training
-A-2638,"1,1',1''-methanetriyltris(4-isocyanatobenzene)","InChI=1S/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H",LTIKIBFTASQKMM-UHFFFAOYSA-N,O=C=Nc1ccc(cc1)C(c2ccc(cc2)N=C=O)c3ccc(cc3)N=C=O,-6.5650965952,0.0,1,G1,367.3640000000001,4.768700000000004,103.6155,28.0,6.0,0.0,6.0,6.0,134.0,3.0,0.0,0.0,3.0,88.28999999999999,160.17589374692312,2.07486288638975,954.9855996786196,1,7742,training
-A-2639,"1,2-Benzenedicarboxylic acid, di-C8-10-branched alkyl esters, C9-rich","InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3",HBGGXOJOCNVPFY-UHFFFAOYSA-N,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,-6.6218178985,1.2440651110861127,4,G4,418.6180000000004,7.213200000000008,122.8530000000001,30.0,4.0,0.0,4.0,16.0,170.0,1.0,0.0,0.0,1.0,52.60000000000001,183.28038006653048,2.322002410863764,553.8060883770333,1,7742,training
-A-2641,"1,6-bis(2-ethylhexyl) hexanedioate","InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",SAOKZLXYCUGLFA-UHFFFAOYSA-N,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,-6.5688749453,1.1293608427842516,4,G4,370.5740000000002,6.066000000000007,106.99800000000008,26.0,4.0,0.0,4.0,17.0,154.0,0.0,0.0,0.0,0.0,52.60000000000001,160.95317008925963,3.731744715310046,320.0514102666709,1,7742,training
-A-2642,"1,6-bis(2-methylnonyl) hexanedioate","InChI=1S/C26H50O4/c1-23(2)17-11-7-5-9-15-21-29-25(27)19-13-14-20-26(28)30-22-16-10-6-8-12-18-24(3)4/h23-24H,5-22H2,1-4H3",YKGYQYOQRGPFTO-UHFFFAOYSA-N,CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C,-6.6301043221,1.6782978389500005,2,G2,426.6820000000003,7.62640000000001,125.4660000000001,30.0,4.0,0.0,4.0,21.0,178.0,0.0,0.0,0.0,0.0,52.60000000000001,186.4129385468461,3.330719761879528,365.8377762182996,1,7742,training
-A-2643,"1,6-bis(7-methyloctyl) hexanedioate","InChI=1S/C24H46O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3",AYWLCKHHUFBVGJ-UHFFFAOYSA-N,CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,-6.6005678007,0.5,2,G3,398.6280000000002,6.8462000000000085,116.2320000000001,28.0,4.0,0.0,4.0,19.0,166.0,0.0,0.0,0.0,0.0,52.60000000000001,173.68305431805288,3.343835773533131,340.80143790415167,1,7742,training
-A-2644,1-(octyloxy)octane,"InChI=1S/C16H34O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",NKJOXAZJBOMXID-UHFFFAOYSA-N,CCCCCCCCOCCCCCCCC,-6.3846168146,0.0,1,G1,242.44699999999992,5.724000000000006,77.57100000000007,17.0,1.0,0.0,1.0,14.0,104.0,0.0,0.0,0.0,0.0,9.23,109.32692797328556,2.846262262649495,108.69358616951132,1,7742,training
-A-2645,1-(vinyloxy)octadecane,"InChI=1S/C20H40O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h4H,2-3,5-20H2,1H3",QJJDJWUCRAPCOL-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCOC=C,-6.4720818187,1.1156809493500002,2,G2,296.539,7.408000000000007,95.69500000000008,21.0,1.0,0.0,1.0,18.0,126.0,0.0,0.0,0.0,0.0,9.23,134.09709339868778,2.9147438317396728,188.27743573731465,1,7742,training
-A-2646,"2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl 3-methylheptadecanoate","InChI=1S/C18H36O2.C5H12O6/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;6-1-2(7)3(8)4(9)5(10)11/h17H,3-16H2,1-2H3,(H,19,20);2-11H,1H2/t;2-,3+,4-/m.0/s1",DAPHOROYFQLVHF-DAPNYWPISA-N,CC(C)CCCCCCCCCCCCCCC(O)=O.OC[C@H](O)[C@@H](O)[C@H](O)C(O)O,-6.6557423758,0.0,1,G1,452.629,2.5605,120.44360000000007,31.0,7.0,7.0,8.0,19.0,188.0,0.0,0.0,0.0,0.0,158.68,187.4949670635,0.0,389.7727607365283,1,7742,training
-A-2647,"2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate","InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3",FMJSMJQBSVNSBF-UHFFFAOYSA-N,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c2ccccc2,-6.5580902807,0.0,1,G1,361.485,5.771680000000005,108.78400000000003,27.0,3.0,0.0,3.0,9.0,140.0,2.0,0.0,0.0,2.0,50.09,161.84584667715538,2.3340701562538846,746.6358153488318,1,7742,training
-A-2648,"2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-(3,4,5-trifluorophenyl)benzene","InChI=1S/C27H32F4/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(28)14-21)22-15-25(29)27(31)26(30)16-22/h12-20H,2-11H2,1H3",RHJZNALCKPDGPQ-UHFFFAOYSA-N,CCCC1CCC(CC1)C2CCC(CC2)c3ccc(c(F)c3)c4cc(F)c(F)c(F)c4,-6.6360312962,0.0,1,G1,432.5450000000001,8.790300000000002,116.76500000000009,31.0,0.0,0.0,4.0,5.0,168.0,2.0,2.0,2.0,4.0,0.0,182.6131083461566,1.3782994523104823,867.0997138051093,1,7742,training
-A-2649,2-octyldodecan-1-ol,"InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3",LEACJMVNYZDSKR-UHFFFAOYSA-N,CCCCCCCCCCC(CO)CCCCCCCC,-6.4750243489,0.0,1,G1,298.555,6.8763000000000085,95.79580000000009,21.0,1.0,1.0,1.0,17.0,128.0,0.0,0.0,0.0,0.0,20.23,134.46738495356115,3.284224046417563,178.67722777610123,1,7742,training
-A-2650,Naphthalic anhydride,InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H,GRSMWKLPSNHDHA-UHFFFAOYSA-N,O=C1OC(=O)c2cccc3cccc1c23,-6.2970532498,0.0,1,G1,198.177,2.1504000000000003,53.69400000000002,15.0,3.0,0.0,3.0,0.0,72.0,2.0,0.0,1.0,3.0,43.370000000000005,85.27371015609056,2.5596903090526832,550.0887631010164,1,7742,training
-A-2651,"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","InChI=1S/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)68(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)44-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H,25-32,41-44H2,1-24H3",BGYHLZZASRKEJE-UHFFFAOYSA-N,CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)(COC(=O)CCc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)COC(=O)CCc4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,-7.0710180803,0.0,1,G1,1177.6549999999986,15.879199999999962,341.5802000000007,85.0,12.0,4.0,12.0,20.0,472.0,4.0,0.0,0.0,4.0,186.12,510.76205367010937,1.764294571544901,2473.40153990411,1,7742,training
-A-2652,"4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline","InChI=1S/C28H43N/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)29-24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18,29H,19-20H2,1-10H3",GQBHYWDCHSZDQU-UHFFFAOYSA-N,CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(cc2)C(C)(C)CC(C)(C)C)cc1,-6.5951201849,0.0,1,G1,393.6590000000002,8.857800000000003,130.36270000000007,29.0,1.0,1.0,1.0,6.0,160.0,2.0,0.0,0.0,2.0,12.03,179.8774333395148,2.091567019404517,708.6928454198212,1,7742,training
-A-2656,8-ethyl-9-methylheptadecane; 8-methyl-7-propylhexadecane,"InChI=1S/2C20H42/c1-5-8-10-12-13-14-17-19(4)20(16-7-3)18-15-11-9-6-2;1-5-8-10-12-14-15-17-19(4)20(7-3)18-16-13-11-9-6-2/h2*19-20H,5-18H2,1-4H3",BWQCJPOGHSLKTK-UHFFFAOYSA-N,CCCCCCCCC(C)C(CC)CCCCCCC.CCCCCCCCC(C)C(CCC)CCCCCC,-6.7521345295,0.0,1,G1,565.1120000000003,15.51959999999996,188.6279999999994,40.0,0.0,0.0,0.0,30.0,244.0,0.0,0.0,0.0,0.0,0.0,257.9778246428266,0.0,425.7542475909892,1,7742,training
-A-2657,"N-[2-(2-heptadecyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]octadecanamide; N-{2-[(2-octadecanamidoethyl)amino]ethyl}octadecanamide; bis(acetic acid)","InChI=1S/C40H81N3O2.C40H79N3O.2C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42-37-35-41-36-38-43-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-37-43(39)38-36-42-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-2(3)4/h41H,3-38H2,1-2H3,(H,42,44)(H,43,45);3-38H2,1-2H3,(H,42,44);2*1H3,(H,3,4)",VGSJTKYUFRVBDY-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)NCCN1CCN=C1CCCCCCCCCCCCCCCCC.CC(O)=O.CC(O)=O,-7.138082494500001,0.0,1,G1,1374.3029999999987,23.852900000000023,420.5774000000018,97.0,8.0,6.0,13.0,73.0,576.0,0.0,0.0,1.0,1.0,189.53,602.2917917249126,-1.6364069577542448e-06,1579.7409671025232,1,7742,training
-A-2658,N-[3-(dimethylamino)propyl]docosanamide,"InChI=1S/C27H56N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(2)3/h4-26H2,1-3H3,(H,28,30)",MNAZHGAWPCLLGX-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C,-6.6281415672,0.9771212547,2,G2,424.7580000000002,7.876200000000009,134.19470000000004,30.0,2.0,1.0,3.0,24.0,180.0,0.0,0.0,0.0,0.0,32.34,189.69896395599665,3.099998932756766,343.75476718749985,1,7742,training
-A-2659,"Octadecan-1-ol, ethoxylated","InChI=1S/C20H41O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h2-20H2,1H3",PSEGVHKUPXNGGJ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCOCC[O],-6.4963012647000005,0.0,1,G1,313.546,6.695000000000007,95.9185000000001,22.0,1.0,0.0,2.0,19.0,133.0,0.0,0.0,0.0,0.0,29.13,139.58093018306803,2.9121609469850025,162.54605750776778,1,7742,training
-A-2662,"[phenyl(2,4,6-trimethylbenzoyl)phosphoryl](2,4,6-trimethylphenyl)methanone","InChI=1S/C26H27O3P/c1-16-12-18(3)23(19(4)13-16)25(27)30(29,22-10-8-7-9-11-22)26(28)24-20(5)14-17(2)15-21(24)6/h7-15H,1-6H3",GUCYFKSBFREPBC-UHFFFAOYSA-N,Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(C(=O)c2c(C)cc(C)cc2C)c3ccccc3,-6.6216674424,0.0,1,G1,418.4730000000001,6.206320000000007,123.64950000000002,30.0,3.0,0.0,4.0,5.0,154.0,3.0,0.0,0.0,3.0,51.21,178.07777254697876,2.3110006484735344,1086.6935180862567,1,7742,training
-A-2665,dodecanoyl dodecaneperoxoate,"InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3",YIVJZNGAASQVEM-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,-6.6005678007,0.23856062735,2,G3,398.6280000000004,7.829600000000009,115.8720000000001,28.0,4.0,0.0,4.0,20.0,166.0,0.0,0.0,0.0,0.0,52.6,173.6123496337912,3.3171020835488734,320.51431100532824,1,7742,training
-A-2666,octyl (2R)-2-(4-chloro-2-methylphenoxy)propanoate,"InChI=1S/C18H27ClO3/c1-4-5-6-7-8-9-12-21-18(20)15(3)22-17-11-10-16(19)13-14(17)2/h10-11,13,15H,4-9,12H2,1-3H3/t15-/m1/s1",QWQMRXFSCXUHMR-OAHLLOKOSA-N,CCCCCCCCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C,-6.5143670911000005,0.0,1,G1,326.86400000000003,5.319420000000005,90.61400000000006,22.0,3.0,0.0,4.0,10.0,124.0,1.0,0.0,0.0,1.0,35.53,138.50258727819548,2.242455437207009,459.6455324520554,1,7742,training
-A-2673,"2,2-bis[(nonanoyloxy)methyl]butyl nonanoate","InChI=1S/C33H62O6/c1-5-9-12-15-18-21-24-30(34)37-27-33(8-4,28-38-31(35)25-22-19-16-13-10-6-2)29-39-32(36)26-23-20-17-14-11-7-3/h5-29H2,1-4H3",KDMAJIXYCNOVJB-UHFFFAOYSA-N,CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC,-6.8410879515,0.0,1,G1,554.8530000000005,9.264200000000002,159.5799999999997,39.0,6.0,0.0,6.0,28.0,230.0,0.0,0.0,0.0,0.0,78.9,240.24260067717304,4.727341056046071,524.1685487423665,1,7742,training
-A-2674,"2,5-bis(1,1-dimethylpropyl)benzene-1,4-diol","InChI=1S/C16H26O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10,17-18H,7-8H2,1-6H3",CZNRFEXEPBITDS-UHFFFAOYSA-N,CCC(C)(C)c1cc(O)c(cc1O)C(C)(C)CC,-6.495513117200001,0.0,1,G1,250.38199999999995,4.473000000000004,76.40560000000006,18.0,2.0,2.0,2.0,4.0,102.0,1.0,0.0,0.0,1.0,40.46,110.66929176785509,3.379425183237454,389.2182552927973,1,7742,training
-A-2678,"[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate","InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1",XHXUANMFYXWVNG-WCQGTBRESA-N,CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(C)=O,-4.0668869332,0.0,1,G1,198.306,3.0103000000000018,56.89700000000005,14.0,2.0,0.0,2.0,2.0,82.0,0.0,1.0,1.0,1.0,26.3,87.02285046221364,2.583440987814273,198.49841012019365,1,7742,training
-A-2681,2-{[2-(acetyloxy)ethyl]({4-[(E)-2-(2-chloro-4-nitrophenyl)diazen-1-yl]-3-acetamidophenyl})amino}ethyl acetate,"InChI=1S/C22H24ClN5O7/c1-14(29)24-22-13-17(27(8-10-34-15(2)30)9-11-35-16(3)31)4-7-21(22)26-25-20-6-5-18(28(32)33)12-19(20)23/h4-7,12-13H,8-11H2,1-3H3,(H,24,29)",ORDDDNUMJXPGOC-UHFFFAOYSA-N,CC(=O)Nc1cc(ccc1N=Nc2ccc(cc2Cl)[N+]([O-])=O)N(CCOC(C)=O)CCOC(C)=O,-6.963714866599999,0.0,1,G1,505.9150000000004,4.554600000000004,128.5071000000001,35.0,10.0,1.0,13.0,11.0,186.0,2.0,0.0,0.0,2.0,152.79999999999998,205.56229087635413,2.332903257014509,1119.1728361137357,1,7742,training
-A-2684,"(2R)-2-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate (2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl octadecanoate (2R)-2-hydroxy-2-[(2R,3R,4S)-3-hydroxy-4-(octadecanoyloxy)oxolan-2-yl]ethyl (9Z)-octadec-9-enoate","InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3/t54-,55?,59+,60-/m1/s1",IJCWFDPJFXGQBN-BIFNRIDTSA-N,CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC,-7.284910561499999,0.0,1,G1,963.563999999999,17.897399999999976,285.10379999999924,68.0,8.0,1.0,8.0,53.0,402.0,0.0,1.0,1.0,1.0,108.36,420.9979855940546,2.451570895611081,1097.443364495343,1,7742,training
-A-2685,"(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl hexadecanoate","InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3/t18-,19?,21+,22-/m1/s1",IYFATESGLOUGBX-CBOZIWPYSA-N,CCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O,-6.9058735609,0.0,1,G1,402.57200000000006,3.492400000000002,109.03140000000008,28.0,6.0,3.0,6.0,17.0,166.0,0.0,1.0,1.0,1.0,96.22,170.16851809227467,1.8636903065557135,389.223267307112,1,7742,training
-A-2687,"1,2,4-tris(2-methyldodecyl) benzene-1,2,4-tricarboxylate","InChI=1S/C48H84O6/c1-40(2)31-25-19-13-7-10-16-22-28-36-52-46(49)43-34-35-44(47(50)53-37-29-23-17-11-8-14-20-26-32-41(3)4)45(39-43)48(51)54-38-30-24-18-12-9-15-21-27-33-42(5)6/h34-35,39-42H,7-33,36-38H2,1-6H3",IGQFKXMQIMEIJV-UHFFFAOYSA-N,CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(c1)C(=O)OCCCCCCCCCCC(C)C,-7.180237159600001,0.0,1,G1,757.1939999999997,14.657699999999968,226.46249999999893,54.0,6.0,0.0,6.0,36.0,312.0,1.0,0.0,0.0,1.0,78.90000000000002,332.5841739128063,2.553093508669711,1076.9726124269114,1,7742,training
-A-2688,"1,3-bis(heptanoyloxy)propan-2-yl heptanoate","InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3",PJHKBYALYHRYSK-UHFFFAOYSA-N,CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC,-6.9330922951,0.0,1,G1,428.6100000000004,5.895800000000007,118.07500000000007,30.0,6.0,0.0,6.0,20.0,176.0,0.0,0.0,0.0,0.0,78.9,182.95812164760352,4.366932677912136,420.9771072253038,1,7742,training
-A-2689,"1,3-bis[(12-hydroxyoctadecanoyl)oxy]propan-2-yl 12-hydroxyoctadecanoate","InChI=1S/C57H110O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h51-54,58-60H,4-50H2,1-3H3",WCOXQTXVACYMLM-UHFFFAOYSA-N,CCCCCCC(O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC,-7.273925855599999,0.0,1,G1,939.4979999999993,15.681499999999962,274.60539999999907,66.0,9.0,3.0,9.0,53.0,392.0,0.0,0.0,0.0,0.0,139.59,407.3839126792792,4.407028857851193,983.434451239265,1,7742,training
-A-2690,"1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate","InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3",DGSZGZSCHSQXFV-UHFFFAOYSA-N,CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC,-6.97376589,0.0,1,G1,470.6910000000004,6.633800000000008,131.7160000000001,33.0,6.0,0.0,6.0,20.0,194.0,0.0,0.0,0.0,0.0,78.9,202.0529479907933,5.113091319340741,500.7046204337863,1,7742,training
-A-2691,"1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate","InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-",PHYFQTYBJUILEZ-IUPFWZBJSA-N,CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC,-7.2481955094,0.0,1,G1,885.4529999999991,18.097099999999976,270.15399999999903,63.0,6.0,0.0,6.0,50.0,368.0,0.0,0.0,0.0,0.0,78.9,390.93240232613846,4.3925230027209015,1006.8406749723669,1,7742,training
-A-2692,"1,6-bis(2-methylheptyl) hexanedioate","InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3",CJFLBOQMPJCWLR-UHFFFAOYSA-N,CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C,-6.869904941000001,0.0,1,G1,370.5740000000002,6.066000000000007,106.99800000000008,26.0,4.0,0.0,4.0,17.0,154.0,0.0,0.0,0.0,0.0,52.60000000000001,160.95317008925966,3.358567820355776,316.051410266671,1,7742,training
-A-2693,1-(octadecyloxy)octadecane,"InChI=1S/C36H74O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3",HBXWUCXDUUJDRB-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC,-7.0195208893,0.0,1,G1,522.9870000000006,13.525999999999977,169.9109999999996,37.0,1.0,0.0,1.0,34.0,224.0,0.0,0.0,0.0,0.0,9.23,236.62577026121784,3.0041568321208016,331.6822856624956,1,7742,training
-A-2694,"2,2-bis[(heptanoyloxy)methyl]butyl heptanoate (non-preferred name)","InChI=1S/C27H50O6/c1-5-9-12-15-18-24(28)31-21-27(8-4,22-32-25(29)19-16-13-10-6-2)23-33-26(30)20-17-14-11-7-3/h5-23H2,1-4H3",UQJDVLPHTXQTRP-UHFFFAOYSA-N,CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC,-6.97376589,0.0,1,G1,470.6910000000005,6.923600000000008,131.87800000000007,33.0,6.0,0.0,6.0,22.0,194.0,0.0,0.0,0.0,0.0,78.9,202.0529479907933,4.781939646493263,447.4176558008815,1,7742,training
-A-2695,"2,2-dimethyl-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate","InChI=1S/C41H76O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)44-37-41(3,4)38-45-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-38H2,1-4H3/b21-19-,22-20-",AMZKGJLFYCZDMJ-WRBBJXAJSA-N,CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC\C=C/CCCCCCCC,-7.102471438899999,0.0,1,G1,633.055,13.173999999999976,194.60299999999927,45.0,4.0,0.0,4.0,34.0,264.0,0.0,0.0,0.0,0.0,52.6,280.50786419842666,3.577399980615596,650.300628618516,1,7742,training
-A-2696,"2,2-dimethylpropane-1,3-diyl dioctanoate","InChI=1S/C21H40O4/c1-5-7-9-11-13-15-19(22)24-17-21(3,4)18-25-20(23)16-14-12-10-8-6-2/h5-18H2,1-4H3",WFXHUBZUIFLWCV-UHFFFAOYSA-N,CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC,-6.8531467823000005,0.8313789158500002,2,G2,356.54700000000025,5.820000000000007,102.45100000000008,25.0,4.0,0.0,4.0,16.0,148.0,0.0,0.0,0.0,0.0,52.6,154.58822797486303,3.740300634776958,317.8052120710372,1,7742,training
-A-2698,"2-Butenedioic acid (E)-, di-C16-18-alkyl esters","InChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41-37(39)33-34-38(40)42-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32,35-36H2,1-2H3/b34-33+",ZUWLIWZVBOETHU-JEIPZWNWSA-N,CCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCC,-7.0740773653,0.0,1,G1,592.9900000000001,12.37179999999998,180.91599999999943,42.0,4.0,0.0,4.0,34.0,248.0,0.0,0.0,0.0,0.0,52.60000000000001,262.1026408874212,3.3336125091568114,535.6434711269443,1,7742,training
-A-2699,2-bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide,"InChI=1S/C15H10BrCl2NO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)",JQMAWYRGSOSWNJ-UHFFFAOYSA-N,Clc1ccc(NC(=O)CBr)c(c1)C(=O)c2ccccc2Cl,-6.8888082879,0.0,1,G1,387.06000000000006,4.557800000000002,88.76020000000001,21.0,2.0,1.0,6.0,4.0,108.0,2.0,0.0,0.0,2.0,46.17,139.93031011185116,2.4683046593056117,703.8230148514472,1,7742,training
-A-2701,"2-ethyl-2-[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl bis(isooctadecanoate)","InChI=1S/C60H116O6/c1-8-60(51-64-57(61)48-42-36-30-24-18-12-9-15-21-27-33-39-45-54(2)3,52-65-58(62)49-43-37-31-25-19-13-10-16-22-28-34-40-46-55(4)5)53-66-59(63)50-44-38-32-26-20-14-11-17-23-29-35-41-47-56(6)7/h54-56H,8-53H2,1-7H3",RKJGFHYCZPZJPE-UHFFFAOYSA-N,CCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C,-7.2711824653,0.0,1,G1,933.581999999999,19.36459999999999,284.0289999999992,66.0,6.0,0.0,6.0,52.0,392.0,0.0,0.0,0.0,0.0,78.9,412.096037765881,4.546947851550269,925.2633673357718,1,7742,training
-A-2702,2-ethylhexyl octadecanoate,"InChI=1S/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3",IIGMITQLXAGZTL-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC,-6.8994921961,0.0,1,G1,396.7000000000003,9.151600000000002,123.88100000000011,28.0,2.0,0.0,2.0,23.0,168.0,0.0,0.0,0.0,0.0,26.3,177.13787121729547,3.111805563052441,300.8079408824556,1,7742,training
-A-2703,2-tetradecyloxirane,"InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3",DSZTYVZOIUIIGA-UHFFFAOYSA-N,CCCCCCCCCCCCCCC1CO1,-6.6820204584,1.6505149978000002,2,G2,240.43099999999995,5.476400000000005,75.43500000000007,17.0,1.0,0.0,1.0,13.0,102.0,0.0,1.0,1.0,1.0,12.53,108.32109681975636,1.60754922625042,151.60416835317903,1,7742,training
-A-2704,"3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N'-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide","InChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)",HCILJBJJZALOAL-UHFFFAOYSA-N,CC(C)(C)c1cc(CCC(=O)NNC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,-7.04359803,0.6505149977999998,2,G2,552.8000000000003,7.000600000000008,163.94099999999966,40.0,4.0,4.0,6.0,6.0,222.0,2.0,0.0,0.0,2.0,98.66,241.49859593421704,2.0398824430388,1065.034292047354,1,7742,training
-A-2705,"3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl heptanoate","InChI=1S/C33H60O8/c1-5-9-13-17-21-29(34)38-25-33(26-39-30(35)22-18-14-10-6-2,27-40-31(36)23-19-15-11-7-3)28-41-32(37)24-20-16-12-8-4/h5-28H2,1-4H3",NCGQPNAQUYGWMI-UHFFFAOYSA-N,CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC,-7.0680633512,0.0,1,G1,584.8350000000002,8.02720000000001,161.3049999999997,41.0,8.0,0.0,8.0,28.0,240.0,0.0,0.0,0.0,0.0,105.20000000000002,249.51766800672368,5.465300092829316,573.2106466809838,1,7742,training
-A-2706,"3-(oleoyloxy)-2,2-bis[(oleoyloxy)methyl]propyl octadec-9-enoate (non-preferred name)","InChI=1S/C77H140O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-72H2,1-4H3/b37-33-,38-34-,39-35-,40-36-",QTIMEBJTEBWHOB-PMDAXIHYSA-N,CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC,-7.378019409199999,0.0,1,G1,1193.958999999999,24.29560000000003,364.0770000000009,85.0,8.0,0.0,8.0,68.0,496.0,0.0,0.0,0.0,0.0,105.20000000000002,526.8167089114366,5.513952821459599,1332.6448141634314,1,7742,training
-A-2707,"3-[(3-methylnonadecanoyl)oxy]-2,2-bis({[(3-methylnonadecanoyl)oxy]methyl})propyl 3-methylnonadecanoate","InChI=1S/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76(81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3",LPGFSDGXTDNTCB-UHFFFAOYSA-N,CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C,-7.3809427734,0.0,1,G1,1202.022999999999,24.615200000000037,364.1730000000008,85.0,8.0,0.0,8.0,68.0,504.0,0.0,0.0,0.0,0.0,105.20000000000002,529.5751210401737,5.425346097574591,1225.0650273012684,1,7742,training
-A-2708,"3-hydroxy-2,2-dimethylpropyl heptanoate","InChI=1S/C7H14O2.C5H12O2/c1-2-3-4-5-6-7(8)9;1-5(2,3-6)4-7/h2-6H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3",VRYUGRNJSPQWJC-UHFFFAOYSA-N,CCCCCCC(O)=O.CC(C)(CO)CO,-6.6708690081,0.0,1,G1,234.336,2.0386,64.34740000000005,16.0,3.0,3.0,4.0,7.0,98.0,0.0,0.0,0.0,0.0,77.76,98.30366879635328,0.0,160.40169550220236,1,7742,training
-A-2709,3-hydroxy-2-(hydroxymethyl)-2-{[(9Z)-octadec-9-enoyloxy]methyl}propyl (9Z)-octadec-9-enoate,"InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3/b19-17+,20-18+",BJXXCOMGRRCAGN-XPWSMXQVSA-N,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC\C=C\CCCCCCCC,-7.1238862525,0.0,1,G1,665.0529999999999,11.118799999999991,197.42659999999927,47.0,6.0,2.0,6.0,36.0,276.0,0.0,0.0,0.0,0.0,93.06,290.0963317028186,3.8065576798592144,684.2166113231531,1,7742,training
-A-2710,3-methylbutyl dodecanoate,"InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3",FVKRIDSRWFEQME-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OCCC(C)C,-6.733128222,0.0,1,G1,270.45699999999994,5.496600000000005,82.25800000000007,19.0,2.0,0.0,2.0,13.0,114.0,0.0,0.0,0.0,0.0,26.3,119.85339218772594,3.1407417895296077,199.43874567421344,1,7742,training
-A-2712,"Decanoic acid, mixed diesters with octanoic acid and propylene glycol","InChI=1S/C10H20O2.C8H16O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-3(5)2-4/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-5H,2H2,1H3",YZWQUQVFVLJWCS-UHFFFAOYSA-N,CCCCCCCCCC(O)=O.CCCCCCCC(O)=O.CC(O)CO,-6.8949548476,0.0,1,G1,392.5770000000001,5.002700000000005,110.02420000000008,27.0,4.0,4.0,6.0,15.0,164.0,0.0,0.0,0.0,0.0,115.06,165.54973483169178,-3.466951797203102e-07,305.0469574122439,1,7742,training
-A-2713,"Decanoic acid, mixed esters with octanoic acid and pentaerythritol","InChI=1S/C10H20O2.C8H16O2.C5H12O4/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;6-1-5(2-7,3-8)4-9/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);6-9H,1-4H2",GFFYVKLAGBXHIN-UHFFFAOYSA-N,CCCCCCCCCC(O)=O.CCCCCCCC(O)=O.OCC(CO)(CO)CO,-6.9567723715,0.0,1,G1,452.62900000000025,3.5852000000000017,122.03380000000008,31.0,6.0,6.0,8.0,18.0,188.0,0.0,0.0,0.0,0.0,155.51999999999998,187.868086564877,-3.839234387638026e-07,366.2629857322014,1,7742,training
-A-2714,"Fatty acids, C5-9, hexaesters with dipentaerythritol","InChI=1S/C15H30O8/c1-2-3-4-13(21)23-12-15(8-19,9-20)11-22-10-14(5-16,6-17)7-18/h16-20H,2-12H2,1H3",ITJIINAVMOBHSF-UHFFFAOYSA-N,CCCCC(=O)OCC(CO)(CO)COCC(CO)(CO)CO,-6.8304564999,0.0,1,G1,338.39700000000005,-1.3292999999999988,81.59800000000003,23.0,8.0,5.0,8.0,14.0,138.0,0.0,0.0,0.0,0.0,136.68,136.20822194941965,4.503552654341574,304.33407479267936,1,7742,training
-A-2715,"N,N'-bis(2,6-diisopropylphenyl)carbodiimide","InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3",XLDBGFGREOMWSL-UHFFFAOYSA-N,CC(C)c1cccc(C(C)C)c1N=C=Nc2c(cccc2C(C)C)C(C)C,-6.8604110817,0.0,1,G1,362.5610000000001,8.317300000000005,118.42300000000006,27.0,2.0,0.0,2.0,6.0,144.0,2.0,0.0,0.0,2.0,24.72,165.02338978443717,2.617446895442971,715.3975276681867,1,7742,training
-A-2718,butyl hexadecanoate butyl octadecanoate,"InChI=1S/C22H44O2.C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-21H2,1-2H3;3-19H2,1-2H3",FQWCYZXAJQAXBD-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)OCCCC.CCCCCCCCCCCCCCCC(=O)OCCCC,-7.116029628200001,0.0,1,G1,653.1300000000002,14.402199999999969,201.5919999999992,46.0,4.0,0.0,4.0,36.0,276.0,0.0,0.0,0.0,0.0,52.60000000000001,289.257843530721,0.0,575.992137199387,1,7742,training
-A-2720,diisodecyl azelate,"InChI=1S/C29H56O4/c1-26(2)20-14-8-6-12-18-24-32-28(30)22-16-10-5-11-17-23-29(31)33-25-19-13-7-9-15-21-27(3)4/h26-27H,5-25H2,1-4H3",WLLCYXDFVBWGBU-UHFFFAOYSA-N,CC(C)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(C)C,-6.971983320700001,0.0,1,G1,468.7630000000004,8.796700000000005,139.31699999999998,33.0,4.0,0.0,4.0,24.0,196.0,0.0,0.0,0.0,0.0,52.60000000000001,205.507764890036,3.291908319111924,404.9028214588122,1,7742,training
-A-2721,ditetradecyl but-2-enedioate,"InChI=1S/C32H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29-30H2,1-2H3/b28-27+",DYVHFPDDBMMBAX-BYYHNAKLSA-N,CCCCCCCCCCCCCCOC(=O)\C=C\C(=O)OCCCCCCCCCCCCCC,-7.0076009975,0.0,1,G1,508.8280000000006,10.031199999999997,153.2139999999998,36.0,4.0,0.0,4.0,28.0,212.0,0.0,0.0,0.0,0.0,52.60000000000001,223.91298820104157,3.36636443988514,456.38407872159394,1,7742,training
-A-2722,docosanamide,"InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H2,23,24)",ORAWFNKFUWGRJG-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCC(N)=O,-6.8320079078,0.0,1,G1,339.60800000000006,7.293600000000008,107.20840000000008,24.0,1.0,1.0,2.0,20.0,144.0,0.0,0.0,0.0,0.0,43.09,151.90444822721486,2.9653789386426435,252.35446975062405,1,7742,training
-A-2723,docosyl docosanoate,"InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3",NJIMZDGGLTUCPX-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC,-7.1133991412,0.0,1,G1,649.1859999999999,16.17339999999996,206.98699999999917,46.0,2.0,0.0,2.0,41.0,276.0,0.0,0.0,0.0,0.0,26.3,291.7068292764343,3.1386720193991167,544.0252588278128,1,7742,training
-A-2724,dodecyl (9Z)-octadec-9-enoate,"InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h16-17H,3-15,18-29H2,1-2H3/b17-16+",OXPCWUWUWIWSGI-WUKNDPDISA-N,CCCCCCCCCCCCOC(=O)CCCCCCC\C=C\CCCCCCCC,-6.9550061959,0.0,1,G1,450.7920000000004,10.487999999999992,142.25499999999994,32.0,2.0,0.0,2.0,26.0,190.0,0.0,0.0,0.0,0.0,26.3,201.90803664269765,3.1955027877938305,388.2928311882868,1,7742,training
-A-2725,ethyl (9Z)-hexadec-9-enoate ethyl (9Z)-octadec-9-enoate ethyl hexadecanoate ethyl tetradecanoate,"InChI=1S/C20H38O2.C18H36O2.C18H34O2.C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h11-12H,3-10,13-19H2,1-2H3;3-17H2,1-2H3;9-10H,3-8,11-17H2,1-2H3;3-15H2,1-2H3/b12-11-;;10-9-;",RYYGJLVSNHAPGS-KHGNKIMXSA-N,CCCCCCCCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCC(=O)OCC.CCCCCCCC\C=C/CCCCCCCC(=O)OCC.CCCCCC\C=C/CCCCCCCC(=O)OCC,-7.355606282999999,0.0,1,G1,1133.9039999999989,23.675200000000025,347.5920000000006,80.0,8.0,0.0,8.0,58.0,476.0,0.0,0.0,0.0,0.0,105.20000000000005,499.3886978644098,-4.824464118896494e-07,1245.782351602539,1,7742,training
-A-2726,hexadecyl 2-ethylhexanoate,"InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(6-3)21-8-5-2/h23H,4-22H2,1-3H3",XJNUECKWDBNFJV-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC,-6.867639521599999,0.0,1,G1,368.6460000000001,8.227300000000008,114.5770000000001,26.0,2.0,0.0,2.0,20.0,156.0,0.0,0.0,0.0,0.0,26.3,164.40798698850224,3.268101548084262,287.9352303717598,1,7742,training
-A-2727,hexyl dodecanoate,"InChI=1S/C18H36O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h3-17H2,1-2H3",CMBYOWLFQAFZCP-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OCCCCCC,-6.7550878414,0.0,1,G1,284.484,6.030800000000006,86.94500000000008,20.0,2.0,0.0,2.0,15.0,120.0,0.0,0.0,0.0,0.0,26.3,126.21833430212256,3.1115811018036084,201.5949030918267,1,7742,training
-A-2728,"isooctadecanoic acid, monoester with glycerol","InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-20(17-22)18-23/h19-20,22-23H,3-18H2,1-2H3",MQXVQTFGCRTCRG-UHFFFAOYSA-N,CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CO,-6.855595468500001,0.0,1,G1,358.56300000000005,5.000200000000006,103.52760000000008,25.0,4.0,2.0,4.0,18.0,150.0,0.0,0.0,0.0,0.0,66.76,154.9016281497044,3.1979485247003527,287.6206365834133,1,7742,training
-A-2730,octadec-9-en-1-yl docos-13-enoate,"InChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-39H2,1-2H3/b19-17-,20-18-",SZAMSYKZCSDVBH-CLFAGFIQSA-N,CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCCCC,-7.071179206900001,0.0,1,G1,589.0460000000002,14.164999999999967,188.33099999999936,42.0,2.0,0.0,2.0,35.0,248.0,0.0,0.0,0.0,0.0,26.3,264.8678547544794,3.2130844030983354,563.9858269386857,1,7742,training
-A-2731,octadec-9-en-1-yl octadec-9-enoate,"InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22H,3-16,18,21,23-35H2,1-2H3/b19-17-,22-20-",ZWHZXVJDSAKMBA-MGXYOJEMSA-N,CCCCCCCCC\C=C/CCCCCCC(=O)OCCCCCCCC\C=C/CCCCCCCC,-7.0277066834,0.0,1,G1,532.9380000000006,12.60459999999998,169.8629999999996,38.0,2.0,0.0,2.0,31.0,224.0,0.0,0.0,0.0,0.0,26.3,239.40808629689303,3.2337269190567617,507.4716454161781,1,7742,training
-A-2732,octyl octanoate,"InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3",DJNTZVRUYMHBTD-UHFFFAOYSA-N,CCCCCCCCOC(=O)CCCCCCC,-6.709998828,0.0,1,G1,256.4299999999999,5.250600000000006,77.71100000000007,18.0,2.0,0.0,2.0,13.0,108.0,0.0,0.0,0.0,0.0,26.3,113.48845007332932,3.118900487956549,177.93577382145608,1,7742,training
-A-2733,tetradecyl octadec-9-enoate,"InChI=1S/C32H62O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18H,3-16,19-31H2,1-2H3/b18-17-",DHZWALZKPWZSMA-ZCXUNETKSA-N,CCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC,-6.9812258596,0.0,1,G1,478.8460000000005,11.268199999999988,151.4889999999998,34.0,2.0,0.0,2.0,28.0,202.0,0.0,0.0,0.0,0.0,26.3,214.63792087149088,3.1923920805891446,415.2351096737668,1,7742,training
-A-2734,"tris(2-ethylhexyl) 2-acetoxypropane-1,2,3-tricarboxylate","InChI=1S/C32H58O8/c1-8-14-17-26(11-4)22-37-29(34)20-32(40-25(7)33,31(36)39-24-28(13-6)19-16-10-3)21-30(35)38-23-27(12-5)18-15-9-2/h26-28H,8-24H2,1-7H3",FRDNONBEXWDRDM-UHFFFAOYSA-N,CCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)(OC(C)=O)C(=O)OCC(CC)CCCC,-7.057520046900001,0.0,1,G1,570.8080000000001,7.3473000000000095,156.52599999999975,40.0,8.0,0.0,8.0,24.0,234.0,0.0,0.0,0.0,0.0,105.2,243.15272589232703,5.818433273992938,685.7039952685168,1,7742,training
-A-2736,"2-(2H-1,2,3-benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol","InChI=1S/C30H29N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33/h5-20,34H,1-4H3",OLFNXLXEGXRUOI-UHFFFAOYSA-N,CC(C)(c1ccccc1)c2cc(n3nc4ccccc4n3)c(O)c(c2)C(C)(C)c5ccccc5,-7.0488126213,0.4515449934500002,2,G3,447.58200000000016,6.777900000000007,137.6697999999999,34.0,4.0,1.0,4.0,5.0,170.0,5.0,0.0,0.0,5.0,50.94,200.063571714312,1.776607780031092,1417.9762234792472,1,7742,training
-A-2737,"4,4',4''-butane-1,1,3-triyltris(2-tert-butyl-5-methylphenol)","InChI=1S/C37H52O3/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4/h15-21,28,38-40H,14H2,1-13H3",PRWJPWSKLXYEPD-UHFFFAOYSA-N,CC(CC(c1cc(c(O)cc1C)C(C)(C)C)c2cc(c(O)cc2C)C(C)(C)C)c3cc(c(O)cc3C)C(C)(C)C,-7.1341930505,0.0,1,G1,544.8200000000003,9.946859999999996,169.5063999999996,40.0,3.0,3.0,3.0,5.0,218.0,3.0,0.0,0.0,3.0,60.69,242.8621929617487,2.297072473423474,1321.6093532761718,1,7742,training
-A-2738,"4-[(E)-2-(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]-N-(2-ethylhexyl)benzamide","InChI=1S/C23H29N5O3/c1-5-7-8-16(6-2)14-25-21(29)17-9-11-18(12-10-17)26-27-20-15(3)19(13-24)22(30)28(4)23(20)31/h9-12,16,26H,5-8,14H2,1-4H3,(H,25,29)/b27-20-",ATCLRTKFQOUIKP-OOAXWGSJSA-N,CCCCC(CC)CNC(=O)c1ccc(N\N=C2\C(=C(C#N)C(=O)N(C)C2=O)C)cc1,-7.0248108563,0.0,1,G1,423.5170000000002,3.239380000000001,119.22890000000004,31.0,6.0,2.0,8.0,9.0,164.0,1.0,0.0,1.0,2.0,114.66,182.5421474036404,2.0464969518807967,940.9537842566422,1,7742,training
-A-2739,"5-[(E)-2-(3,4-dichlorophenyl)diazen-1-yl]-6-hydroxy-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile","InChI=1S/C14H10Cl2N4O2/c1-7-9(6-17)13(21)20(2)14(22)12(7)19-18-8-3-4-10(15)11(16)5-8/h3-5,18H,1-2H3/b19-12+",XJQKXIISBODNEJ-XDHOZWIPSA-N,CN1C(=O)C(=N/Nc2ccc(Cl)c(Cl)c2)/C(=C(C#N)C1=O)C,-6.9257837823,0.0,1,G1,337.16600000000017,2.5999800000000004,83.60970000000002,22.0,5.0,1.0,8.0,2.0,112.0,1.0,0.0,1.0,2.0,85.56,136.15281654418246,2.3908503104292658,777.5377831362407,1,7742,training
-A-2740,"tris[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione","InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3",VNQNXQYZMPJLQX-UHFFFAOYSA-N,CC(C)(C)c1cc(CN2C(=O)N(Cc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)C(=O)N(Cc4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)C2=O)cc(c1O)C(C)(C)C,-7.2923086931,0.6989700042999996,2,G2,784.095,9.218400000000004,233.04839999999916,57.0,9.0,3.0,9.0,6.0,312.0,4.0,0.0,0.0,4.0,126.69,339.6122487857423,2.1164230003505446,1964.324922043024,1,7742,training
-A-2741,2-benzoyl-5-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]phenol,"InChI=1S/C29H24O7/c30-21(17-35-22-11-13-24(26(31)15-22)28(33)19-7-3-1-4-8-19)18-36-23-12-14-25(27(32)16-23)29(34)20-9-5-2-6-10-20/h1-16,21,30-32H,17-18H2",VZYBFCDYFROPPK-UHFFFAOYSA-N,OC(COc1ccc(c(O)c1)C(=O)c2ccccc2)COc3ccc(c(O)c3)C(=O)c4ccccc4,-7.1387547034,0.0,1,G1,484.50400000000025,4.378500000000003,132.95939999999996,36.0,7.0,3.0,7.0,10.0,182.0,4.0,0.0,0.0,4.0,113.29,207.3602322253614,1.298863700518996,1245.9237905045352,1,7742,training
-A-2742,(2-methyldodecyl)(tridecyl)amine; ditridecylamine,"InChI=1S/2C26H55N/c1-4-6-8-10-12-14-15-16-18-20-22-24-27-25-26(3)23-21-19-17-13-11-9-7-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h26-27H,4-25H2,1-3H3;27H,3-26H2,1-2H3",MQIFMNUVBUCDBA-UHFFFAOYSA-N,CCCCCCCCCCCCCNCCCCCCCCCCCCC.CCCCCCCCCCCCCNCC(C)CCCCCCCCCC,-7.4056684463,1.7614393726,2,G2,763.4659999999997,18.25189999999998,251.51339999999868,54.0,2.0,2.0,2.0,47.0,328.0,0.0,0.0,0.0,0.0,24.06,345.45685438280174,0.0,566.9284446545829,1,7742,training
-A-2743,"(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine","InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+",DOMXUEMWDBAQBQ-WEVVVXLNSA-N,CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12,-4.4645461779,0.0,1,G1,291.438,4.877300000000004,96.65300000000006,22.0,1.0,0.0,1.0,4.0,114.0,2.0,0.0,0.0,2.0,3.24,134.19688693947325,1.9777134332849184,702.4950517709103,1,7742,training
-A-2744,2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane,"InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3",LEDIWWJKWAMGLD-UHFFFAOYSA-N,CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC,-7.1279660508000005,1.0310739533499995,2,G2,402.7980000000004,10.206399999999997,128.56000000000012,26.0,2.0,0.0,2.0,19.0,158.0,0.0,0.0,0.0,0.0,0.0,174.77910179603168,3.722993690830275,266.5857683908717,1,7742,training
-A-2745,bis(2-ethylhexyl) carbonate,"InChI=1S/C17H34O3/c1-5-9-11-15(7-3)13-19-17(18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3",PXTQQOLKZBLYDY-UHFFFAOYSA-N,CCCCC(CC)COC(=O)OCC(CC)CCCC,-6.979936668500001,0.0,1,G1,286.456,5.572400000000006,83.91200000000008,20.0,3.0,0.0,3.0,12.0,120.0,0.0,0.0,0.0,0.0,35.53,124.9669374172328,3.795028667501342,206.27500612894352,1,7742,training
-A-2747,dibenzyl {[bis(benzyloxy)phosphoryl]oxy}phosphonate,"InChI=1S/C28H28O7P2/c29-36(31-21-25-13-5-1-6-14-25,32-22-26-15-7-2-8-16-26)35-37(30,33-23-27-17-9-3-10-18-27)34-24-28-19-11-4-12-20-28/h1-20H,21-24H2",NSBNXCZCLRBQTA-UHFFFAOYSA-N,O=[P](OCc1ccccc1)(OCc2ccccc2)O[P](=O)(OCc3ccccc3)OCc4ccccc4,-7.2540426772,0.0,1,G1,538.4730000000003,8.086400000000006,141.22199999999984,37.0,7.0,0.0,9.0,14.0,192.0,4.0,0.0,0.0,4.0,80.29,216.72940169176,1.5413262886669157,1105.7236510365728,1,7742,training
-A-2748,4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline,"InChI=1S/C27H26N2O2/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26/h3-18H,28-29H2,1-2H3",KMKWGXGSGPYISJ-UHFFFAOYSA-N,CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c3ccc(Oc4ccc(N)cc4)cc3,-7.191727219600001,0.0,1,G1,410.51700000000017,6.761500000000004,126.86880000000002,31.0,4.0,2.0,4.0,6.0,156.0,4.0,0.0,0.0,4.0,70.5,182.6043839339181,1.464476039053347,1038.9909760447763,1,7742,training
-A-2750,(benzoyloxy)(hydroxy)alumanyl octadecanoate,"InChI=1S/C18H36O2.C7H6O2.Al.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-7(9)6-4-2-1-3-5-6;;/h2-17H2,1H3,(H,19,20);1-5H,(H,8,9);;1H2/q;;+3;/p-3",PMWKMVGWLYXGLN-UHFFFAOYSA-K,CCCCCCCCCCCCCCCCCC(=O)O[Al](O)OC(=O)c1ccccc1,-7.253899897899999,0.0,1,G1,448.5800000000001,6.625300000000007,125.46830000000004,31.0,5.0,1.0,6.0,19.0,174.0,1.0,0.0,0.0,1.0,72.83000000000001,193.4712982277308,1.8827583070217115,578.534899856111,1,7742,training
-A-2752,"N-{2-[(E)-2-(2,6-dicyano-4-methylphenyl)diazen-1-yl]-5-(diethylamino)phenyl}methanesulfonamide","InChI=1S/C20H22N6O2S/c1-5-26(6-2)17-7-8-18(19(11-17)25-29(4,27)28)23-24-20-15(12-21)9-14(3)10-16(20)13-22/h7-11,25H,5-6H2,1-4H3",NSLHLMXJNOITEZ-UHFFFAOYSA-N,CCN(CC)c1ccc(N=Nc2c(cc(C)cc2C#N)C#N)c(N[S](C)(=O)=O)c1,-7.2331050936,0.0,1,G1,410.5030000000001,4.371480000000004,113.25450000000004,29.0,7.0,1.0,9.0,7.0,150.0,2.0,0.0,0.0,2.0,121.70999999999998,170.71044319438687,2.581224188198245,1087.6311487027,1,7742,training
-A-2753,"methyl (9E,12E,15E)-octadeca-9,12,15-trienoate methyl (9Z)-octadec-9-enoate methyl (9Z,12Z)-octadeca-9,12-dienoate methyl hexadecanoate methyl octadecanoate","InChI=1S/C19H38O2.C19H36O2.C19H34O2.C19H32O2.C17H34O2/c4*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-18H2,1-2H3;10-11H,3-9,12-18H2,1-2H3;7-8,10-11H,3-6,9,12-18H2,1-2H3;4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3;3-16H2,1-2H3/b;11-10-;8-7-,11-10-;5-4+,8-7+,11-10+;",SWOKSHSHKMKETQ-WIBNQTOSSA-N,CCCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCC(=O)OC.CCCCCCCC\C=C/CCCCCCCC(=O)OC.CCCCC/C=C\C\C=C/CCCCCCCC(=O)OC.CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC,-7.800359899299999,0.0,1,G1,1452.4049999999995,29.98030000000008,448.01200000000256,103.0,10.0,0.0,10.0,72.0,606.0,0.0,0.0,0.0,0.0,131.50000000000003,640.5749686210819,-3.886991808887497e-07,1846.1053303207648,1,7742,training
-A-2754,2-[[4-[(2-cyano-3-nitrophenyl)azo]-m-tolyl](2-acetoxyethyl)amino]ethyl acetate,"InChI=1S/C21H21N5O6/c1-15(27)31-11-9-25(10-12-32-16(2)28)19-5-3-18(4-6-19)23-24-21-8-7-20(26(29)30)13-17(21)14-22/h3-8,13H,9-12H2,1-2H3",GRMDKKJYMUDEJO-UHFFFAOYSA-N,CC(=O)OCCN(CCOC(C)=O)c1ccc(cc1)N=Nc2ccc(cc2C#N)[N+]([O-])=O,-7.300465045499999,0.0,1,G1,439.42800000000017,3.8144800000000014,113.90840000000006,32.0,10.0,0.0,11.0,10.0,166.0,2.0,0.0,0.0,2.0,147.48999999999998,183.5752779328928,2.125292797781904,1025.6360245672397,1,7742,training
-A-2755,"1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane","InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26",WTWWXOGTJWMJHI-UHFFFAOYSA-N,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,-7.3970339946,0.0,1,G1,498.958,6.348200000000002,49.611,26.0,0.0,0.0,18.0,6.0,158.0,0.0,0.0,0.0,0.0,0.0,137.97549528399315,6.612913906399524,473.8614144309898,1,7742,training
-A-2756,3-[ethyl[4-[(4-nitrophenyl)azo]phenyl]amino]propiononitrile,"InChI=1S/C17H17N5O2/c1-2-21(13-3-12-18)16-8-4-14(5-9-16)19-20-15-6-10-17(11-7-15)22(23)24/h4-11H,2-3,13H2,1H3",ZSPPPAFDNHYXNW-UHFFFAOYSA-N,CCN(CCC#N)c1ccc(cc1)N=Nc2ccc(cc2)[N+]([O-])=O,-7.208650928200001,0.0,1,G1,323.35600000000005,4.750180000000004,91.83140000000006,24.0,6.0,0.0,7.0,7.0,122.0,2.0,0.0,0.0,2.0,94.89,139.56537481620504,2.048173162326947,748.0455238581048,1,7742,training
-A-2757,Pigment red 149,"InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3",FDXVHZCFTCIKDD-UHFFFAOYSA-N,Cc1cc(C)cc(c1)N2C(=O)c3ccc4c5ccc6C(=O)N(c7cc(C)cc(C)c7)C(=O)c8ccc(c9ccc(C2=O)c3c49)c5c68,-7.4761487948,0.5774509800000001,2,G2,598.6580000000001,7.175080000000006,187.7179999999997,46.0,6.0,0.0,6.0,2.0,220.0,9.0,0.0,0.0,9.0,78.14,260.55872427515254,1.4313470921066411,2650.6550299321048,1,7742,training
-A-2760,"Methyl 3-[n-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)azo]anilino]propanoate","InChI=1S/C19H19N5O4S/c1-3-23(11-10-18(25)28-2)14-6-4-13(5-7-14)20-21-19-16-12-15(24(26)27)8-9-17(16)22-29-19/h4-9,12H,3,10-11H2,1-2H3",VHLFTCNAACYPDY-UHFFFAOYSA-N,CCN(CCC(=O)OC)c1ccc(cc1)N=Nc2snc3ccc(cc23)[N+]([O-])=O,-7.315402454199999,0.0,1,G1,413.4590000000001,5.009300000000004,111.41240000000003,29.0,9.0,0.0,10.0,8.0,150.0,3.0,0.0,0.0,3.0,110.29000000000002,170.49557035072218,1.7440688696052005,1048.4390448058057,1,7742,training
-A-2761,tetradecyl tetradecanoate,"InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3",DZKXJUASMGQEMA-UHFFFAOYSA-N,CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC,-7.3271074817,0.0,1,G1,424.7540000000004,9.931799999999996,133.11500000000007,30.0,2.0,0.0,2.0,25.0,180.0,0.0,0.0,0.0,0.0,26.3,189.8677554460887,3.1342843571742227,326.6007800506426,1,7742,training
-A-2762,"trans-4-ethyl-4'-(4-propylcyclohexyl)-1,1'-biphenyl","InChI=1S/C23H30/c1-3-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(4-2)7-11-20/h6-7,10-11,14-17,19,21H,3-5,8-9,12-13H2,1-2H3",DOALOUQODWWGEZ-UHFFFAOYSA-N,CCCC1CCC(CC1)c2ccc(cc2)c3ccc(CC)cc3,-7.1853905644000005,0.0,1,G1,306.4930000000001,6.989900000000008,100.86300000000006,23.0,0.0,0.0,0.0,5.0,122.0,2.0,1.0,1.0,3.0,0.0,141.49702943039446,1.6484675234806,582.9403664520747,1,7742,training
-A-2763,trixylyl phosphate,"InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3",LLPMAOBOEQFPRE-UHFFFAOYSA-N,Cc1cc(C)cc(O[P](=O)(Oc2cc(C)cc(C)c2)Oc3cc(C)cc(C)c3)c1,-7.312230264299999,0.0,1,G1,410.45000000000016,7.182020000000006,117.23850000000004,29.0,4.0,0.0,5.0,6.0,152.0,3.0,0.0,0.0,3.0,44.760000000000005,172.6254905810004,1.9956292279713272,890.7809091700237,1,7742,training
-A-2767,(13Z)-N-octadecyldocos-13-enamide,"InChI=1S/C40H79NO/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(42)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3,(H,41,42)/b19-17-",FUSNPOOETKRESL-ZPHPHTNESA-N,CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC\C=C/CCCCCCCC,-7.770909422999999,0.3494850021499993,2,G3,590.0780000000001,13.961999999999971,190.47569999999936,42.0,1.0,1.0,2.0,36.0,250.0,0.0,0.0,0.0,0.0,29.1,265.9937747407649,3.1751509452106474,527.7315600189113,1,7742,training
-A-2769,(Z)-N-octadec-9-enylhexadecan-1-amide,"InChI=1S/C34H67NO/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35-34(36)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18H,3-16,19-33H2,1-2H3,(H,35,36)/b18-17-",VMRGZRVLZQSNHC-ZCXUNETKSA-N,CCCCCCCCCCCCCCCC(=O)NCCCCCCCC\C=C/CCCCCCCC,-7.7040784145,0.0,1,G1,505.9160000000006,11.621399999999984,162.77369999999968,36.0,1.0,1.0,2.0,30.0,214.0,0.0,0.0,0.0,0.0,29.1,227.8041220543853,3.184849166020061,444.4628278280947,1,7742,training
-A-2771,"1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-, reaction products with guanidine hydrochloride N,N'-bis(mixed Ph, tolyl and xylyl) derivs.","InChI=1S/C16H12N4O9S2.CH5N3.ClH/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;2-1(3)4;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);(H5,2,3,4);1H",BHAUFROZPICYNL-UHFFFAOYSA-N,[H+].[Cl-].NC(N)=N.OC(=O)C1=NN(c2ccc(cc2)[S](O)(=O)=O)C(=O)C1N=Nc3ccc(cc3)[S](O)(=O)=O,-7.751246761699999,0.0,1,G1,563.9580000000003,-2.925229999999993,120.58750000000002,36.0,10.0,6.0,19.0,6.0,194.0,2.0,0.0,1.0,3.0,279.32,210.7628519060316,2.0127267774193434e-06,1428.4687060842962,1,7742,training
-A-2772,"3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-octadecylpropanamide","InChI=1S/C35H63NO2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-36-32(37)25-24-29-27-30(34(2,3)4)33(38)31(28-29)35(5,6)7/h27-28,38H,8-26H2,1-7H3,(H,36,37)",HQSOHEURLMFXBX-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCNC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-7.724189002,0.0,1,G1,529.8940000000002,10.297499999999994,166.38349999999966,38.0,2.0,2.0,3.0,20.0,220.0,1.0,0.0,0.0,1.0,49.33,236.52034247284652,2.131331311862653,734.1149338463188,1,7742,training
-A-2773,"3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-{6-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanamido]hexyl}propanamide","InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)",OKOBUGCCXMIKDM-UHFFFAOYSA-N,CC(C)(C)c1cc(CCC(=O)NCCCCCCNC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,-7.8041135239,1.0,2,G2,636.9620000000002,8.646000000000008,192.14299999999932,46.0,4.0,4.0,6.0,13.0,258.0,2.0,0.0,0.0,2.0,98.66,279.71811260036174,1.7125071431619932,1157.4600200586851,1,7742,training
-A-2775,4-chloro-2-(2-chlorobenzoyl)aniline,"InChI=1S/C13H9Cl2NO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2",KWZYIAJRFJVQDO-UHFFFAOYSA-N,Nc1ccc(Cl)cc1C(=O)c2ccccc2Cl,-7.4250889383,0.0,1,G1,266.127,3.806600000000001,70.74890000000002,17.0,2.0,1.0,4.0,2.0,86.0,2.0,0.0,0.0,2.0,43.09,108.96138469077744,2.5131320514212643,581.3821875173596,1,7742,training
-A-2776,4-{4-[(diphenoxyphosphoryl)oxy]phenyl}phenyl diphenyl phosphate,"InChI=1S/C36H28O8P2/c37-45(39-31-13-5-1-6-14-31,40-32-15-7-2-8-16-32)43-35-25-21-29(22-26-35)30-23-27-36(28-24-30)44-46(38,41-33-17-9-3-10-18-33)42-34-19-11-4-12-20-34/h1-28H",GXLTXCWSKKOKIR-UHFFFAOYSA-N,O=[P](Oc1ccccc1)(Oc2ccccc2)Oc3ccc(cc3)c4ccc(O[P](=O)(Oc5ccccc5)Oc6ccccc6)cc4,-7.813287357,0.0,1,G1,650.5600000000003,10.643399999999987,176.62699999999958,46.0,8.0,0.0,10.0,13.0,230.0,6.0,0.0,0.0,6.0,89.52000000000001,266.4973668758085,1.1688186278968653,1686.8200532755247,1,7742,training
-A-2777,Pigment red 178,InChI=1S/C48H26N6O4/c55-45-37-23-19-33-35-21-25-39-44-40(48(58)54(47(39)57)32-17-13-30(14-18-32)52-50-28-9-5-2-6-10-28)26-22-36(42(35)44)34-20-24-38(43(37)41(33)34)46(56)53(45)31-15-11-29(12-16-31)51-49-27-7-3-1-4-8-27/h1-26H,PXUJYZVHENREBB-UHFFFAOYSA-N,O=C1N(c2ccc(cc2)N=Nc3ccccc3)C(=O)c4ccc5c6ccc7C(=O)N(c8ccc(cc8)N=Nc9ccccc9)C(=O)c%10ccc(c%11ccc1c4c5%11)c6c7%10,-7.8755092242,0.0,1,G1,750.774,10.772199999999986,230.00599999999963,58.0,10.0,0.0,10.0,6.0,272.0,11.0,0.0,0.0,11.0,127.57999999999998,326.1066999186723,1.0512995802770202,3340.505104051844,1,7742,training
-A-2778,"N-(10-benzamido-6,13-diacetamido-2,9-diethoxy-5,12-dioxa-7,14-diazapentacen-3-yl)benzamide","InChI=1S/C40H34N6O8/c1-5-51-29-17-27-31(19-25(29)45-39(49)23-13-9-7-10-14-23)53-37-34(42-22(4)48)36-38(33(35(37)43-27)41-21(3)47)54-32-20-26(30(52-6-2)18-28(32)44-36)46-40(50)24-15-11-8-12-16-24/h7-20H,5-6H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50)",RVIBUAHWQKVQEF-UHFFFAOYSA-N,CCOc1cc2N=C3C(=C4Oc5cc(NC(=O)c6ccccc6)c(OCC)cc5N=C4C(=C3Oc2cc1NC(=O)c7ccccc7)NC(C)=O)NC(C)=O,-7.861382650099999,0.0,1,G1,726.7460000000002,7.019400000000005,200.84179999999964,54.0,10.0,4.0,14.0,10.0,272.0,5.0,0.0,2.0,7.0,178.04,308.38790180501576,1.3910093744838976,2298.4315121317377,1,7742,training
-A-2779,N-octadecyloctadecanamide,"InChI=1S/C36H73NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3,(H,37,38)",DJWFNQUDPJTSAD-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCCCCCCC,-7.729153446000001,0.3520752584000006,2,G3,535.9860000000004,12.62559999999998,172.1016999999996,38.0,1.0,1.0,2.0,33.0,228.0,0.0,0.0,0.0,0.0,29.1,241.22360931536275,3.1372046616517357,435.0581930499222,1,7742,training
-A-2785,"4-({3,5-bis[(2,6-di-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl}methyl)-3,5-di-tert-butylphenol","InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3",VSAWBBYYMBQKIK-UHFFFAOYSA-N,Cc1c(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(C)c(Cc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c(C)c1Cc4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C,-7.9814736459,1.0460257392,2,G2,775.2149999999998,14.286059999999967,245.59139999999903,57.0,3.0,3.0,3.0,6.0,312.0,4.0,0.0,0.0,4.0,60.69,347.9336504261753,2.100861724759519,1777.6600227116412,1,7742,training
-A-2788,4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline,"InChI=1S/C30H31N/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)31-28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22,31H,1-4H3",UJAWGGOCYUPCPS-UHFFFAOYSA-N,CC(C)(c1ccccc1)c2ccc(Nc3ccc(cc3)C(C)(C)c4ccccc4)cc2,-7.782007082100001,0.0,1,G1,405.5850000000001,8.082000000000008,133.30669999999995,31.0,1.0,1.0,1.0,6.0,156.0,4.0,0.0,0.0,4.0,12.03,186.34220060767672,1.48867566235866,1013.6661342717774,1,7742,training
-A-2790,Indanthrene,"InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H",UHOKSCJSTAHBSO-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)c3c4Nc5ccc6C(=O)c7ccccc7C(=O)c6c5Nc4ccc13,-7.946874563300001,0.0,1,G1,442.4300000000002,4.140600000000002,136.44539999999995,34.0,4.0,2.0,6.0,0.0,160.0,7.0,0.0,0.0,7.0,99.86,188.60677467197624,1.7231672910963136,2099.9711956119463,1,7742,training
-A-2792,3-{3-[(2-ethylhexyl)oxy]propyl}-1-{5-[({3-[(2-ethylhexyl)oxy]propyl}carbamoyl)amino]naphthalen-1-yl}urea,"InChI=1S/C34H56N4O4/c1-5-9-15-27(7-3)25-41-23-13-21-35-33(39)37-31-19-11-18-30-29(31)17-12-20-32(30)38-34(40)36-22-14-24-42-26-28(8-4)16-10-6-2/h11-12,17-20,27-28H,5-10,13-16,21-26H2,1-4H3,(H2,35,37,39)(H2,36,38,40)",NZJJSYLOGZGJHU-UHFFFAOYSA-N,CCCCC(CC)COCCCNC(=O)Nc1cccc2c(NC(=O)NCCCOCC(CC)CCCC)cccc12,-8.0680715196,0.0,1,G1,584.8460000000003,8.329000000000008,175.47479999999956,42.0,4.0,4.0,8.0,22.0,236.0,2.0,0.0,0.0,2.0,100.72,253.62126179028425,1.7396819151345566,950.5190336764166,1,7742,training
-A-2794,"2-[9-(1-{[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl]oxy}-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate","InChI=1S/C43H64O10/c1-27-17-29(19-31(35(27)46)39(3,4)5)13-15-33(44)48-21-41(9,10)37-50-23-43(24-51-37)25-52-38(53-26-43)42(11,12)22-49-34(45)16-14-30-18-28(2)36(47)32(20-30)40(6,7)8/h17-20,37-38,46-47H,13-16,21-26H2,1-12H3",CGRTZESQZZGAAU-UHFFFAOYSA-N,Cc1cc(CCC(=O)OCC(C)(C)[CH]2OC[C]3(CO2)CO[CH](OC3)C(C)(C)COC(=O)CCc4cc(C)c(O)c(c4)C(C)(C)C)cc(c1O)C(C)(C)C,-8.2677435641,0.0,1,G1,740.9750000000001,7.746040000000011,203.02659999999923,53.0,10.0,2.0,10.0,12.0,296.0,2.0,2.0,2.0,4.0,129.98000000000002,316.38282364631823,1.1868874837608487,1471.0495544757086,1,7742,training
-A-2797,4-(2-{4-[2-(3-cyanophenyl)ethenyl]phenyl}ethenyl)benzonitrile,InChI=1S/C24H16N2/c25-17-23-14-11-21(12-15-23)9-6-19-4-7-20(8-5-19)10-13-22-2-1-3-24(16-22)18-26/h1-16H,XSPWINZRSAKTKX-UHFFFAOYSA-N,N#Cc1ccc(C=Cc2ccc(cc2)C=Cc3cccc(c3)C#N)cc1,-8.123728845599999,0.0,1,G1,332.40600000000006,5.7707600000000046,106.612,26.0,2.0,0.0,2.0,4.0,122.0,3.0,0.0,0.0,3.0,47.58,153.14119751657358,1.675444737646766,1025.309021168029,1,7742,training
-A-2798,2-[(E)-2-(2-methoxy-4-{3-methoxy-4-[(E)-2-[2-oxo-1-(phenylcarbamoyl)propyl]diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-oxo-N-phenylbutanamide,"InChI=1S/C34H32N6O6/c1-21(41)31(33(43)35-25-11-7-5-8-12-25)39-37-27-17-15-23(19-29(27)45-3)24-16-18-28(30(20-24)46-4)38-40-32(22(2)42)34(44)36-26-13-9-6-10-14-26/h5-20,31-32H,1-4H3,(H,35,43)(H,36,44)",DMPXHEMGDYKSFL-UHFFFAOYSA-N,COc1cc(ccc1N=NC(C(C)=O)C(=O)Nc2ccccc2)c3ccc(N=NC(C(C)=O)C(=O)Nc4ccccc4)c(OC)c3,-8.6167666964,0.0,1,G1,620.6660000000002,6.730800000000007,173.0953999999996,46.0,10.0,2.0,12.0,13.0,234.0,4.0,0.0,0.0,4.0,160.23999999999998,265.11856579703823,1.5274486887461214,1644.867677168586,1,7742,training
-A-2801,tris(2-ethylhexyl) phosphate,"InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3",GTVWRXDRKAHEAD-UHFFFAOYSA-N,CCCCC(CC)CO[P](=O)(OCC(CC)CCCC)OCC(CC)CCCC,-8.85998044,1.542743112484187,5,G4,434.6420000000004,8.793500000000003,125.38050000000013,29.0,4.0,0.0,5.0,21.0,176.0,0.0,0.0,0.0,0.0,44.760000000000005,182.02316602194728,4.909010055557296,345.2832478719725,1,7742,training
-A-2802,"2-(diphenyl-1,3,5-triazin-2-yl)-5-(hexyloxy)phenol","InChI=1S/C27H27N3O2/c1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19,31H,2-4,11,18H2,1H3",LEVFXWNQQSSNAC-UHFFFAOYSA-N,CCCCCCOc1ccc(c(O)c1)c2nc(nc(n2)c3ccccc3)c4ccccc4,-9.1518109699,0.0,1,G1,425.5320000000001,6.537300000000006,127.43679999999998,32.0,5.0,1.0,5.0,9.0,162.0,4.0,0.0,0.0,4.0,68.13,188.359061348611,1.6641558683524005,1090.4169762038334,1,7742,training
-A-2803,"(1E,19E)-10,11-dioctylicosa-1,19-diene-1,20-diamine","InChI=1S/C72H139N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,42,44,48,50,73H,3-22,24,26-28,30,32-41,43,45-47,49,51-72H2,1-2H3/b25-23+,31-29+,44-42+,50-48+",PNJSUECMZCQDCC-ONBHPNORSA-N,CCCCCCCCCCCCCCCCCCCC\C=C\C\C=C\CCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCC\C=C\C\C=C\CCCCCCCCCCC,-9.7071062552,0.0,1,G1,1018.9109999999984,26.24660000000005,337.79770000000025,73.0,1.0,1.0,1.0,66.0,432.0,0.0,0.0,0.0,0.0,12.03,463.4415912048591,3.163328504484034,1049.879138297984,1,7742,training
-A-2804,"1,2-bis(2-propylheptyl) benzene-1,2-dicarboxylate","InChI=1S/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3",MTYUOIVEVPTXFX-UHFFFAOYSA-N,CCCCCC(CCC)COC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC,-9.6499887292,0.0,1,G1,446.6720000000004,7.993400000000009,132.08700000000005,32.0,4.0,0.0,4.0,18.0,182.0,1.0,0.0,0.0,1.0,52.60000000000001,196.0102642953237,2.6956592410132934,585.0744728730804,1,7742,training
-A-2806,(4-fluorophenyl)(piperidin-4-yl)methanone hydrochloride,"InChI=1S/C12H14FNO.ClH/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h1-4,10,14H,5-8H2;1H",GPKDBZQZPNOBGM-UHFFFAOYSA-N,[H+].[Cl-].Fc1ccc(cc1)C(=O)C2CCNCC2,0.5890195686999999,0.0,1,G1,243.70899999999995,-0.8754999999999997,57.43620000000003,16.0,2.0,1.0,4.0,2.0,88.0,1.0,1.0,1.0,2.0,29.1,102.13003596097036,1.2799997289000598e-06,352.028190721836,1,7742,training
-A-2807,"1,3-dihydroxypropan-2-one","InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",RXKJFZQQPQGTFL-UHFFFAOYSA-N,OCC(=O)CO,1.0138642136,0.0,1,G1,90.078,-1.4599000000000002,19.1786,6.0,3.0,2.0,3.0,2.0,36.0,0.0,0.0,0.0,0.0,57.53,35.21912486105855,2.9881608821342693,44.0,1,7742,training
-A-2809,"disodium 4-[(E)-2-{2,4-dihydroxy-5-[(E)-2-(2-hydroxy-3,5-dinitrophenyl)diazen-1-yl]-3-[(E)-2-(4-nitrophenyl)diazen-1-yl]phenyl}diazen-1-yl]-5-hydroxynaphthalene-2,7-disulfonate","InChI=1S/C28H17N9O16S2.2Na/c38-23-10-17(55(51,52)53)6-12-5-16(54(48,49)50)9-18(24(12)23)30-32-20-11-21(33-31-19-7-15(36(44)45)8-22(26(19)39)37(46)47)28(41)25(27(20)40)34-29-13-1-3-14(4-2-13)35(42)43;;/h1-11,38-41H,(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2",SKCQDFLBBMGDPT-UHFFFAOYSA-L,[Na+].[Na+].Oc1cc(cc2cc(cc(N=Nc3cc(N=Nc4cc(cc(c4O)[N+]([O-])=O)[N+]([O-])=O)c(O)c(N=Nc5ccc(cc5)[N+]([O-])=O)c3O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.9675670249,0.0,1,G1,843.5890000000004,0.449200000000002,178.35079999999994,57.0,22.0,4.0,29.0,11.0,282.0,5.0,0.0,0.0,5.0,398.9,359.8446172446801,4.351242429207415e-06,2799.992987534855,1,7742,training
-A-2811,"disodium 7,7'-(carbonyldiimino)bis[4-hydroxy-3-(phenylazo)naphthalene-2-sulphonate]","InChI=1S/C33H24N6O9S2.2Na/c40-31-25-13-11-23(15-19(25)17-27(49(43,44)45)29(31)38-36-21-7-3-1-4-8-21)34-33(42)35-24-12-14-26-20(16-24)18-28(50(46,47)48)30(32(26)41)39-37-22-9-5-2-6-10-22;;/h1-18,40-41H,(H2,34,35,42)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2",DSARWKALPGYFTA-UHFFFAOYSA-L,[Na+].[Na+].Oc1c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccccc5)c(cc4c3)[S]([O-])(=O)=O)cc2cc(c1N=Nc6ccccc6)[S]([O-])(=O)=O,-1.8872466915,0.0,1,G1,756.6860000000001,1.695200000000002,181.02939999999973,52.0,13.0,4.0,19.0,8.0,252.0,6.0,0.0,0.0,6.0,245.43,340.15829784169114,3.024994694755501e-06,2416.341801409392,1,7742,training
-A-2812,trimethyl(oxiran-2-ylmethyl)azanium chloride,"InChI=1S/C6H14NO.ClH/c1-7(2,3)4-6-5-8-6;/h6H,4-5H2,1-3H3;1H/q+1;/p-1",PUVAFTRIIUSGLK-UHFFFAOYSA-M,[Cl-].C[N+](C)(C)CC1CO1,0.749634411,0.0,1,G1,151.63699999999997,-2.904599999999996,32.63939999999998,9.0,1.0,0.0,3.0,2.0,56.0,0.0,1.0,1.0,1.0,12.53,62.79457408513834,6.399999024000152e-07,85.5488750216347,1,7742,training
-A-2814,4-(propan-2-yl)benzene-1-sulfonic acid,"InChI=1S/C9H12O3S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)",CVLHGLWXLDOELD-UHFFFAOYSA-N,CC(C)c1ccc(cc1)[S](O)(=O)=O,0.6127511139,0.0,1,G1,200.259,2.0567,50.345600000000026,13.0,2.0,1.0,4.0,2.0,72.0,1.0,0.0,0.0,1.0,54.37,78.15486547272738,3.083559884053619,375.82577061537546,1,7742,training
-A-2816,disodium 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulphonatophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonate,"InChI=1S/C26H24N4O9S3.2Na/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4;;/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2",ADKFZTIPPMZAKW-UHFFFAOYSA-L,[Na+].[Na+].COc1cc(c(C)cc1NC(=O)C(N=Nc2ccc(cc2)c3sc4c(ccc(C)c4[S]([O-])(=O)=O)n3)C(C)=O)[S]([O-])(=O)=O,-0.9163461364,0.0,1,G1,676.6620000000003,-1.915059999999992,151.06509999999977,44.0,13.0,1.0,18.0,9.0,220.0,4.0,0.0,0.0,4.0,207.41,301.1591628386912,3.374995516068621e-06,1979.8694245075997,1,7742,training
-A-2818,disodium 5-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2-{4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate,"InChI=1S/C32H22N4O8S2.2Na/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38;;/h1-18,33-34H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b35-31-,36-32-;;",UJLOYSKARDZKTC-IQRNGZOLSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1cc(N\N=C2/C(=O)C=Cc3ccccc23)ccc1c4ccc(N\N=C5/C(=O)C=Cc6ccccc56)cc4[S]([O-])(=O)=O,-1.8973139062,0.0,1,G1,698.6460000000003,-2.0059999999999896,169.0897999999998,48.0,12.0,2.0,16.0,7.0,230.0,4.0,0.0,2.0,6.0,197.32,319.3691111264338,2.6009963131304463e-06,2156.7740907079374,1,7742,training
-A-2819,4-aminobenzonitrile,"InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2",YBAZINRZQSAIAY-UHFFFAOYSA-N,Nc1ccc(cc1)C#N,-1.1429743647,0.0104669534,2,G3,118.139,1.1404800000000002,35.569400000000016,9.0,2.0,1.0,2.0,0.0,44.0,1.0,0.0,0.0,1.0,49.81,53.528815612375,3.05603839622726,230.0882179862608,1,7742,training
-A-2821,potassium 2-sulfanylacetate,"InChI=1S/C2H4O2S.K/c3-2(4)1-5;/h5H,1H2,(H,3,4);/q;+1/p-1",HYTYHTSMCRDHIM-UHFFFAOYSA-M,[K+].[O-]C(=O)CS,0.7806710209000001,0.0,1,G1,130.209,-4.329899999999999,18.86,6.0,3.0,1.0,4.0,1.0,30.0,0.0,0.0,0.0,0.0,40.13,84.13758035323022,0.0,46.81274391313339,1,7742,training
-A-2823,2-(carboxyoxy)ethyl hydrogen carbonate,InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2,KMTRUDSVKNLOMY-UHFFFAOYSA-N,O=C1OCCO1,0.9461910524,0.0545044738,2,G3,88.062,0.1532,17.299999999999997,6.0,3.0,0.0,3.0,0.0,34.0,0.0,1.0,1.0,1.0,35.53,34.85191666215107,2.3673518510178746,60.43856189774725,1,7742,training
-A-2824,2-methylidenebutanedioic acid,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",LVHBHZANLOWSRM-UHFFFAOYSA-N,OC(=O)CC(=C)C(O)=O,-0.2250282975,0.01751414875,2,G3,130.099,0.1019,29.02859999999999,9.0,2.0,2.0,4.0,3.0,50.0,0.0,0.0,0.0,0.0,74.6,51.42092815771127,3.788427600543414,158.34093004940027,1,7742,training
-A-2826,(2S)-2-amino-5-carbamimidamidopentanoic acid hydrochloride,"InChI=1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1",KWTQSFXGGICVPE-WCCKRBBISA-N,[Cl-].N[C@@H](CCCN=C(N)N)C(O)=O.[H+],0.5397304724,0.0,1,G1,210.665,-4.431599999999998,46.634,13.0,3.0,4.0,7.0,5.0,78.0,0.0,0.0,0.0,0.0,127.72,84.07260365099557,-6.0499989110002e-07,186.670317699974,1,7742,training
-A-2828,sodium 3-[[4-(benzoylethylamino)-2-methylphenyl]azo]-4-hydroxynaphthalene-1-sulphonate,"InChI=1S/C26H23N3O5S.Na/c1-16-14-19(27-17(2)25(30)18-8-4-3-5-9-18)12-13-22(16)28-29-23-15-24(35(32,33)34)20-10-6-7-11-21(20)26(23)31;/h3-15,17,27-28H,1-2H3,(H,32,33,34);/q;+1/p-1/b29-23+;",RIHHHARTNPZGHI-BTCGTBLPSA-M,[Na+].CC(Nc1ccc(N\N=C\2C=C(c3ccccc3C2=O)[S]([O-])(=O)=O)c(C)c1)C(=O)c4ccccc4,-1.8129006218,0.0,1,G1,511.5350000000003,1.2328200000000005,134.54059999999993,36.0,8.0,2.0,10.0,7.0,178.0,3.0,0.0,1.0,4.0,127.76,231.0999569672357,3.609992973497518e-06,1484.4242348228647,1,7742,training
-A-2831,2-(chloromethyl)oxirane,"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2",BRLQWZUYTZBJKN-UHFFFAOYSA-N,ClCC1CO1,-0.1473736792,0.0,1,G1,92.525,0.624,20.459999999999997,5.0,1.0,0.0,2.0,1.0,30.0,0.0,1.0,1.0,1.0,12.53,35.88011555948209,1.9989394851788975,33.87430298092722,1,7742,training
-A-2833,trisodium 2-[bis(carboxylatomethyl)amino]acetate,"InChI=1S/C6H9NO6.3Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;3*+1/p-3",DZCAZXAJPZCSCU-UHFFFAOYSA-K,[Na+].[Na+].[Na+].[O-]C(=O)CN(CC([O-])=O)CC([O-])=O,0.3961032361,0.0811514872999999,2,G3,257.0849999999999,-14.449900000000005,31.46099999999999,16.0,7.0,0.0,10.0,6.0,74.0,0.0,0.0,0.0,0.0,123.63,158.43126169487115,-2.3999997095000365e-07,198.2646625064904,1,7742,training
-A-2834,"sodium 2,4-diamino-5-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]benzene-1-sulfonate","InChI=1S/C12H11N5O6S.Na/c13-7-4-8(14)12(24(21,22)23)5-9(7)15-16-10-3-6(17(19)20)1-2-11(10)18;/h1-5,18H,13-14H2,(H,21,22,23);/q;+1/p-1",QHMUUKSTOXAOST-UHFFFAOYSA-M,[Na+].Nc1cc(N)c(cc1N=Nc2cc(ccc2O)[N+]([O-])=O)[S]([O-])(=O)=O,-0.7639420940999999,0.0,1,G1,375.2980000000001,-1.2116999999999991,82.1672,25.0,10.0,3.0,13.0,4.0,126.0,2.0,0.0,0.0,2.0,197.33,163.10430167152396,3.124997327085682e-06,962.7083780256044,1,7742,training
-A-2836,di(phenyl)methanimine,"InChI=1S/C13H11N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H",SXZIXHOMFPUIRK-UHFFFAOYSA-N,N=C(c1ccccc1)c2ccccc2,-2.7811280063,0.0,1,G1,181.238,3.1027700000000014,58.81470000000003,14.0,1.0,1.0,1.0,2.0,68.0,2.0,0.0,0.0,2.0,23.85,83.53879043922241,2.348637604509715,376.003255415297,1,7742,training
-A-2838,sodium 2-sulfanylacetate,"InChI=1S/C2H4O2S.Na/c3-2(4)1-5;/h5H,1H2,(H,3,4);/q;+1/p-1",GNBVPFITFYNRCN-UHFFFAOYSA-M,[Na+].[O-]C(=O)CS,0.7273991488,0.0,1,G1,114.10099999999998,-4.329899999999999,18.86,6.0,3.0,1.0,4.0,1.0,30.0,0.0,0.0,0.0,0.0,40.13,63.6284152805796,0.0,46.81274391313339,1,7742,training
-A-2839,"potassium 3,5,5-trimethylhexanoate","InChI=1S/C9H18O2.K/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);/q;+1/p-1",PMTWGKHDSHSGIL-UHFFFAOYSA-M,[K+].CC(CC([O-])=O)CC(C)(C)C,0.4851623717,0.0,1,G1,196.331,-1.7972999999999977,42.860000000000014,12.0,2.0,0.0,3.0,3.0,66.0,0.0,0.0,0.0,0.0,40.13,117.53710849060478,0.0,137.95418659385768,1,7742,training
-A-2840,"sodium 2-amino-4-nitrophenol benzene-1,3-diol 2-amino-4-nitro-6-sulfobenzen-1-olate iron sodium hydride","InChI=1S/C6H6N2O6S.C6H6N2O3.C6H6O2.Fe.2Na/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14;7-5-3-4(8(10)11)1-2-6(5)9;7-5-2-1-3-6(8)4-5;;;/h1-2,9H,7H2,(H,12,13,14);1-3,9H,7H2;1-4,7-8H;;;/q;;;;;+1/p-1",KABLUZZLSKUJBA-UHFFFAOYSA-M,[Na].[Na+].[Fe].Nc1cc(ccc1O)[N+]([O-])=O.Nc2cc(cc(c2O)[S]([O-])(=O)=O)[N+]([O-])=O.Oc3cccc(O)c3,-0.9940566873,0.0203502746895309,3,G5,599.2430000000003,-1.6121999999999983,121.83599999999998,37.0,13.0,6.0,19.0,3.0,191.0,3.0,0.0,0.0,3.0,276.44,263.7709772141779,-4.6945743428140846e-07,1313.772994538374,1,7742,training
-A-2843,disodium 7-anilino-4-hydroxy-3-({2-methoxy-5-methyl-4-[(4-sulfonatophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonate,"InChI=1S/C30H25N5O8S2.2Na/c1-18-14-26(27(43-2)17-25(18)33-32-21-8-11-23(12-9-21)44(37,38)39)34-35-29-28(45(40,41)42)16-19-15-22(10-13-24(19)30(29)36)31-20-6-4-3-5-7-20;;/h3-17,31,34H,1-2H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b33-32?,35-29+;;",FXQXWRHUUBSXMQ-DFLIUALPSA-L,[Na+].[Na+].COc1cc(N=Nc2ccc(cc2)[S]([O-])(=O)=O)c(C)cc1N\N=C/3C(=O)c4ccc(Nc5ccccc5)cc4C=C3[S]([O-])(=O)=O,-2.0454014742,0.0,1,G1,691.6550000000003,-0.3747799999999937,165.54129999999978,47.0,13.0,2.0,17.0,9.0,230.0,4.0,0.0,1.0,5.0,201.84,314.86800355121125,3.001245608049962e-06,2123.5205099440977,1,7742,training
-A-2845,"disodium 5-benzamido-4-hydroxy-3-[(E)-2-[2-(2-methylphenoxy)phenyl]diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C30H23N3O9S2.2Na/c1-18-9-5-7-13-24(18)42-25-14-8-6-12-22(25)32-33-28-26(44(39,40)41)16-20-15-21(43(36,37)38)17-23(27(20)29(28)34)31-30(35)19-10-3-2-4-11-19;;/h2-17,32H,1H3,(H,31,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b33-28+;;",DBWPJEFEDHFXDH-RAHJWFRPSA-L,[Na+].[Na+].Cc1ccccc1Oc2ccccc2N\N=C/3C(=O)c4c(NC(=O)c5ccccc5)cc(cc4C=C3[S]([O-])(=O)=O)[S]([O-])(=O)=O,-2.0506714672,0.0,1,G1,677.6240000000004,-1.4977799999999937,159.55779999999976,46.0,11.0,2.0,16.0,8.0,224.0,4.0,0.0,1.0,5.0,194.19,308.5827478067659,2.879996415129661e-06,2103.1065507675503,1,7742,training
-A-2846,3-(morpholin-4-yl)propane-1-sulfonic acid,"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)",DVLFYONBTKHTER-UHFFFAOYSA-N,[O-][S](=O)(=O)CCC[NH+]1CCOCC1,0.4557825074,0.0,1,G1,209.26699999999997,-2.163199999999996,45.563900000000025,13.0,4.0,1.0,6.0,4.0,78.0,0.0,1.0,1.0,1.0,70.86999999999999,78.42508747043082,2.112006563790775,232.87709722476785,1,7742,training
-A-2848,"octasodium 7,7'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino[2-(carbamoylamino)]-4,1-phenylene]azo]]bis(naphthalene-1,3,6-trisulphonate)","InChI=1S/C52H38Cl2N18O26S8.8Na/c53-45-63-49(57-23-3-7-33(35(13-23)61-47(55)73)69-71-37-19-31-21(11-43(37)105(93,94)95)9-27(99(75,76)77)17-41(31)103(87,88)89)67-51(65-45)59-25-1-5-29(39(15-25)101(81,82)83)30-6-2-26(16-40(30)102(84,85)86)60-52-66-46(54)64-50(68-52)58-24-4-8-34(36(14-24)62-48(56)74)70-72-38-20-32-22(12-44(38)106(96,97)98)10-28(100(78,79)80)18-42(32)104(90,91)92;;;;;;;;/h1-20H,(H3,55,61,73)(H3,56,62,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,57,59,63,65,67)(H2,58,60,64,66,68);;;;;;;;/q;8*+1/p-8",WAPHSRMHUOCGQE-UHFFFAOYSA-F,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3ccc(c4ccc(Nc5nc(Cl)nc(Nc6ccc(N=Nc7cc8c(cc(cc8[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc7[S]([O-])(=O)=O)c(NC(N)=O)c6)n5)cc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)n2)ccc1N=Nc9cc%10c(cc(cc%10[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc9[S]([O-])(=O)=O,-1.4981682805,0.0,1,G1,1834.2740000000003,-18.611999999999934,353.9326000000003,114.0,40.0,8.0,62.0,23.0,554.0,10.0,0.0,0.0,10.0,742.7400000000001,830.3805356404112,5.51040708193304e-06,6185.091349333452,1,7742,training
-A-2851,"2-amino-2-(hydroxymethyl)propane-1,3-diol hydrochloride","InChI=1S/C4H11NO3.ClH/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;1H",QKNYBSVHEMOAJP-UHFFFAOYSA-N,[H+].[Cl-].NC(CO)(CO)CO,0.5514149152000001,0.0,1,G1,157.59699999999998,-5.222699999999997,29.287799999999997,9.0,4.0,4.0,5.0,3.0,58.0,0.0,0.0,0.0,0.0,86.71000000000001,61.19456094666506,-2.4499998250000135e-07,63.25838096618136,1,7742,training
-A-2852,2-methylpropyl (2R)-2-hydroxypropanoate,"InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m1/s1",WBPAQKQBUKYCJS-ZCFIWIBFSA-N,CC(C)COC(=O)[C@@H](C)O,-0.4128573351,0.0367650344,2,G3,146.18599999999998,0.5664,37.4778,10.0,3.0,1.0,3.0,3.0,60.0,0.0,0.0,0.0,0.0,46.53,60.99820479595584,3.4037533061532064,107.41884680991984,1,7742,training
-A-2853,calcium 2-sulfanidylacetate,"InChI=1S/C2H4O2S.Ca/c3-2(4)1-5;/h5H,1H2,(H,3,4);/q;+2/p-1",QVCFQEFEMBCIOI-UHFFFAOYSA-M,[Ca++].[O-]C(=O)CS,-0.3838981351,0.0,1,G1,131.18900000000002,-1.7147,24.614,6.0,3.0,1.0,4.0,1.0,30.0,0.0,0.0,0.0,0.0,40.13,71.33078365309184,0.0,46.81274391313339,1,7742,training
-A-2854,"3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-ol","InChI=1S/C10H21NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8,12H,4-7,11H2,1-3H3",YFEAYNIMJBHJCM-UHFFFAOYSA-N,CC1(C)CC(O)CC(C)(CN)C1,0.488999371,0.0,1,G1,171.28399999999996,1.5224,50.800200000000025,12.0,2.0,2.0,2.0,1.0,72.0,0.0,1.0,1.0,1.0,46.25,75.1520233530785,2.6956765704316275,167.22151457063651,1,7742,training
-A-2856,dipotassium O-[(sulfonatoperoxy)sulfonyl]oxidanidolate,"InChI=1S/2K.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2",USHAGKDGDHPEEY-UHFFFAOYSA-L,[K+].[K+].[O-][S](=O)(=O)OO[S]([O-])(=O)=O,-0.6537301416,0.0,1,G1,270.322,-8.136999999999999,21.5644,12.0,8.0,0.0,12.0,3.0,62.0,0.0,0.0,0.0,0.0,132.86,154.05110385110748,-4.0499995882500426e-07,251.01955000865388,1,7742,training
-A-2858,"2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate","InChI=1S/C23H26N3.H3O4P/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;1-5(2,3)4/h5-6,8-15H,7,17H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1",XVIVSJJRGUZEAO-UHFFFAOYSA-M,CN(CCC#N)c1ccc(cc1)C=CC2=[N+](C)c3ccccc3C2(C)C.O[P](O)([O-])=O,-0.9304018204,0.0,1,G1,441.4680000000001,3.195280000000003,121.33950000000004,31.0,4.0,2.0,8.0,5.0,164.0,2.0,0.0,1.0,3.0,110.63,183.00327680693013,6.137434550252468e-07,1054.7096627000126,1,7742,training
-A-2859,"sodium 3-[2-heptyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-imidazol-1-yl]propanoate","InChI=1S/C15H28N2O3.Na/c1-2-3-4-5-6-7-14-16(9-8-15(19)20)10-11-17(14)12-13-18;/h10-11,14,18H,2-9,12-13H2,1H3,(H,19,20);/q;+1/p-1",YIJNRGGQSJNTGE-UHFFFAOYSA-M,[Na+].CCCCCCCC1N(CCO)C=CN1CCC([O-])=O,0.2127067575,0.0,1,G1,306.3820000000001,-2.1018999999999943,76.42580000000004,21.0,5.0,1.0,6.0,11.0,116.0,0.0,0.0,1.0,1.0,66.84,149.83606301122308,3.9999964750032745e-06,313.2938551785738,1,7742,training
-A-2860,tetrasodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate,"InChI=1S/C10H16N2O8.4Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;/q;4*+1/p-4",UEUXEKPTXMALOB-UHFFFAOYSA-J,[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,0.1189898767999999,0.0322289946,2,G3,380.1720000000002,-19.393999999999984,52.90800000000002,24.0,10.0,0.0,14.0,11.0,114.0,0.0,0.0,0.0,0.0,167.0,227.02001929761263,-3.008332710291799e-07,331.0544191722806,1,7742,training
-A-2864,oxiran-2-ylmethyl 2-methylprop-2-enoate,"InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3",VOZRXNHHFUQHIL-UHFFFAOYSA-N,CC(=C)C(=O)OCC1CO1,-0.4537890803,0.0,1,G1,142.154,0.5045000000000001,35.513,10.0,3.0,0.0,3.0,3.0,56.0,0.0,1.0,1.0,1.0,38.83,59.62208208755322,2.107751696006494,158.23415450316315,1,7742,training
-A-2869,"2-hexoxypropane-1,3-diol","InChI=1S/C9H20O3/c1-2-3-4-5-6-12-9(7-10)8-11/h9-11H,2-8H2,1H3",PXWAQUODOTWYMT-UHFFFAOYSA-N,CCCCCCOC(CO)CO,-1.0558122117,0.0,1,G1,176.25599999999997,0.9365,48.05360000000002,12.0,3.0,2.0,3.0,8.0,74.0,0.0,0.0,0.0,0.0,49.69,74.3608006769013,3.062399016717871,81.84283310353014,1,7742,training
-A-2871,potassium benzoate,"InChI=1S/C7H6O2.K/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1",XAEFZNCEHLXOMS-UHFFFAOYSA-M,[K+].[O-]C(=O)c1ccccc1,0.4872673501,0.0,1,G1,160.213,-2.945899999999998,30.772499999999997,10.0,2.0,0.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,40.13,101.67466578149596,8.099998872750162e-07,208.1059085401538,1,7742,training
-A-2872,1-benzyl-3-carbamoylpyridin-1-ium chloride,"InChI=1S/C13H12N2O.ClH/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2,(H-,14,16);1H",XLYNVJJFQHWCEU-UHFFFAOYSA-N,[Cl-].NC(=O)c1ccc[n+](Cc2ccccc2)c1,0.2936103731,0.0,1,G1,248.713,-1.874699999999996,60.69890000000003,17.0,1.0,1.0,4.0,3.0,88.0,2.0,0.0,0.0,2.0,46.970000000000006,106.30250707150196,1.4449993557002955e-06,499.7824659581835,1,7742,training
-A-2873,"4-[(3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol","InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1",LFYJSSARVMHQJB-QIXNEVBVSA-N,CC(C)=CCC[C@@](C)(C=C)\C=C\c1ccc(O)cc1,-6.3370173812,0.0,1,G1,256.389,5.344100000000005,84.10980000000005,19.0,1.0,1.0,1.0,6.0,102.0,1.0,0.0,0.0,1.0,20.23,116.53613314789952,2.7103278273301616,460.9685797820357,1,7742,training
-A-2875,(3-methoxy-3-methylbutyl) acetate,"InChI=1S/C8H16O3/c1-7(9)11-6-5-8(2,3)10-4/h5-6H2,1-4H3",RYNQKSJRFHJZTK-UHFFFAOYSA-N,COC(C)(C)CCOC(C)=O,-0.4390291979,0.0,1,G1,160.213,1.3646,42.338000000000015,11.0,3.0,0.0,3.0,4.0,66.0,0.0,0.0,0.0,0.0,35.53,67.68245838766333,3.4519855819553404,129.2988603028468,1,7742,training
-A-2876,Chromic phosphate,"InChI=1S/Cr.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3",IKZBVTPSNGOVRJ-UHFFFAOYSA-K,[Cr+3].[O-][P]([O-])([O-])=O,0.4859956397,0.0,1,G1,146.966,-2.8271,7.6065,6.0,4.0,0.0,6.0,0.0,35.0,0.0,0.0,0.0,0.0,86.25,45.18013383648277,0.0,53.68367439558379,1,7742,training
-A-2879,"disodium 2-amino-4,6-dinitrophenol 4-nitroaniline 8-{2-[(1E)-2-oxido-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazin-1-yl}-3,6-disulfonaphthalen-1-olate iron","InChI=1S/C16H12N2O9S2.C6H5N3O5.C6H6N2O2.Fe.2Na/c19-9-1-2-12(14(20)5-9)17-18-13-6-10(28(22,23)24)3-8-4-11(29(25,26)27)7-15(21)16(8)13;7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;7-5-1-3-6(4-2-5)8(9)10;;;/h1-7,18,20-21H,(H,22,23,24)(H,25,26,27);1-2,10H,7H2;1-4H,7H2;;;/q;;;;2*+1/p-2/b17-12+;;;;;",VKGDLXPXGUTJRE-JEZQZZQZSA-L,[Na+].[Na+].[Fe].Nc1ccc(cc1)[N+]([O-])=O.Nc2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O.OC/3=CC(=O)C=CC3=N/Nc4cc(cc5cc(cc(O)c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-1.3075465248,0.1125110250425234,3,G5,877.4680000000003,-3.324399999999993,180.7925,56.0,20.0,6.0,28.0,7.0,286.0,4.0,0.0,1.0,5.0,398.00999999999993,368.3214779844862,9.343800043347088e-07,2497.2704920377605,1,7742,training
-A-2880,"octasodium 2,2'-{1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(8-hydroxy-3,6-disulfonatonaphthalene-7,1-diyl)diazene-2,1-diyl]}dinaphthalene-1,5-disulfonate","InChI=1S/C52H34Cl2N14O26S8.8Na/c53-47-59-49(63-51(61-47)57-41-37(99(83,84)85)17-21-15-25(95(71,72)73)19-33(39(21)43(41)69)67-65-31-13-11-27-29(45(31)101(89,90)91)3-1-5-35(27)97(77,78)79)55-23-7-9-24(10-8-23)56-50-60-48(54)62-52(64-50)58-42-38(100(86,87)88)18-22-16-26(96(74,75)76)20-34(40(22)44(42)70)68-66-32-14-12-28-30(46(32)102(92,93)94)4-2-6-36(28)98(80,81)82;;;;;;;;/h1-20,69-70H,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,55,57,59,61,63)(H2,56,58,60,62,64);;;;;;;;/q;8*+1/p-8",ODAJTFUSCNWRHZ-UHFFFAOYSA-F,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1c(Nc2nc(Cl)nc(Nc3ccc(Nc4nc(Cl)nc(Nc5c(O)c6c(cc(cc6N=Nc7ccc8c(cccc8[S]([O-])(=O)=O)c7[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc5[S]([O-])(=O)=O)n4)cc3)n2)c(cc9cc(cc(N=Nc%10ccc%11c(cccc%11[S]([O-])(=O)=O)c%10[S]([O-])(=O)=O)c19)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.634868411,0.0,1,G1,1774.2140000000004,-17.54259999999995,340.4260000000004,110.0,40.0,6.0,58.0,20.0,530.0,11.0,0.0,0.0,11.0,672.9600000000002,807.4428038120875,3.919994123975716e-06,6221.166755648644,1,7742,training
-A-2881,benzyldimethyltetradecylazanium chloride,"InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1",OCBHHZMJRVXXQK-UHFFFAOYSA-M,[Cl-].CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,-0.9531217854,1.0747684048570405,5,G4,368.049,3.9681000000000015,108.1994000000001,25.0,0.0,0.0,2.0,15.0,146.0,1.0,0.0,0.0,1.0,0.0,163.7583174735874,5.759991038414532e-06,388.3390805155528,1,7742,training
-A-2887,disodium 7-benzamido-4-hydroxy-3-[(E)-2-{4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-2-sulfonate,"InChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,33H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b32-31?,34-27-;;",OTPBDPKSNGORHR-ATQPHANLSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1ccc(cc1)N=Nc2ccc(N\N=C\3C(=O)c4ccc(NC(=O)c5ccccc5)cc4C=C3[S]([O-])(=O)=O)cc2,-2.1566764476,0.0,1,G1,675.6120000000003,-1.1830999999999932,158.9227999999998,46.0,12.0,2.0,17.0,8.0,222.0,4.0,0.0,1.0,5.0,209.68,307.55103830735146,2.879995656331871e-06,2087.7330121306527,1,7742,training
-A-2888,sodium 7-amino-8-[(E)-2-[2-(benzenesulfonyl)phenyl]diazen-1-yl]-3-sulfonaphthalen-1-olate,"InChI=1S/C22H17N3O6S2.Na/c23-17-11-10-14-12-16(33(29,30)31)13-19(26)21(14)22(17)25-24-18-8-4-5-9-20(18)32(27,28)15-6-2-1-3-7-15;/h1-13,23-25H,(H,29,30,31);/q;+1/p-1",BGMJITJZTOJVQD-UHFFFAOYSA-M,[Na+].[O-][S](=O)(=O)C1=CC(=O)C2=C(NNc3ccccc3[S](=O)(=O)c4ccccc4)C(=N)C=CC2=C1,-2.0888316761000003,0.0,1,G1,505.5090000000002,-0.7782299999999964,119.85710000000005,34.0,9.0,3.0,12.0,6.0,168.0,2.0,0.0,2.0,4.0,156.32,217.9520115350304,3.2399949190582007e-06,1523.2219813917704,1,7742,training
-A-2889,bis(tetrakis(hydroxymethyl)phosphanium) sulfate,"InChI=1S/2C4H12O4P.H2O4S/c2*5-1-9(2-6,3-7)4-8;1-5(2,3)4/h2*5-8H,1-4H2;(H2,1,2,3,4)/q2*+1;/p-2",YIEDHPBKGZGLIK-UHFFFAOYSA-L,OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO.[O-][S]([O-])(=O)=O,1.9675126996,0.0,1,G1,406.2830000000001,-3.731599999999998,81.00100000000002,23.0,12.0,8.0,15.0,8.0,144.0,0.0,0.0,0.0,0.0,242.1,134.46041271226528,-2.7301587005687826e-07,293.05263615815124,1,7742,training
-A-2891,oxetan-2-one,InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,VEZXCJBBBCKRPI-UHFFFAOYSA-N,O=C1CCO1,0.7104893861,0.0,1,G1,72.063,-0.0666999999999999,15.576,5.0,2.0,0.0,2.0,0.0,28.0,0.0,1.0,1.0,1.0,26.3,29.738371432644183,2.322405049590992,51.91340299823497,1,7742,training
-A-2892,potassium {[(3-methylbutyl)sulfanyl]carbonyl}sulfanide,"InChI=1S/C6H12OS2.K/c1-5(2)3-4-7-6(8)9;/h5H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1",CMXOFNZFIJEFDA-UHFFFAOYSA-M,[K+].CC(C)CCOC([S-])=S,0.2378897232,0.0,1,G1,202.385,-1.1151,45.370000000000026,10.0,3.0,0.0,4.0,3.0,54.0,0.0,0.0,0.0,0.0,9.23,116.11391843528864,0.0,95.74860596185444,1,7742,training
-A-2894,sodium 2-(morpholin-4-yl)ethane-1-sulfonate,"InChI=1S/C6H13NO4S.Na/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);/q;+1/p-1",IRHWMYKYLWNHTL-UHFFFAOYSA-M,[Na+].[O-][S](=O)(=O)CCN1CCOCC1,0.1885297454,0.0,1,G1,217.22199999999992,-4.1321999999999965,41.82320000000002,13.0,5.0,0.0,7.0,3.0,72.0,0.0,1.0,1.0,1.0,69.67,100.4735449787462,1.4399995212001628e-06,224.78875082024348,1,7742,training
-A-2895,"1,3-dihydroxypropan-2-yl octanoate 2,3-dihydroxypropyl octanoate","InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3",GHBFNMLVSPCDGN-UHFFFAOYSA-N,CCCCCCCC(=O)OCC(O)CO,0.1794741305,0.0,1,G1,218.293,1.2433,57.42760000000005,15.0,4.0,2.0,4.0,9.0,90.0,0.0,0.0,0.0,0.0,66.76,91.25220700573831,3.257684303383024,158.66691118104077,1,7742,training
-A-2897,"disodium 4-amino-5-hydroxy-3-[(E)-2-(4-nitrophenyl)diazen-1-yl]-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,24H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b26-25?,27-21+;;",HKBVRFLHNUEVRO-DWTBGCDMSA-L,[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)[N+]([O-])=O)c(cc3C=C(\C(=N/Nc4ccccc4)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-1.2800595004000002,0.0,1,G1,616.5010000000003,-2.944999999999994,135.5943999999999,41.0,14.0,2.0,19.0,7.0,200.0,3.0,0.0,1.0,4.0,249.74,276.4104841227516,2.939997127407122e-06,1829.1441111315776,1,7742,training
-A-2898,lithium(1+) ion benzoate,"InChI=1S/C7H6O2.Li/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1",LDJNSLOKTFFLSL-UHFFFAOYSA-M,[Li+].[O-]C(=O)c1ccccc1,0.3909106219,0.0,1,G1,128.05599999999995,-2.945899999999998,30.772499999999997,10.0,2.0,0.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,40.13,71.04966661206578,8.099998872750162e-07,208.1059085401538,1,7742,training
-A-2901,"3-[(1R,3R)-3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea","InChI=1S/C16H32N4O2/c1-15(2)8-12(18-14(22)20(6)7)9-16(3,10-15)11-17-13(21)19(4)5/h12H,8-11H2,1-7H3,(H,17,21)(H,18,22)/t12-,16+/m1/s1",UZEZQRZYPITAFY-WBMJQRKESA-N,CN(C)C(=O)NC[C@@]1(C)C[C@@H](CC(C)(C)C1)NC(=O)N(C)C,-1.8938187529,0.0,1,G1,312.458,2.1138,88.83140000000006,22.0,2.0,2.0,6.0,3.0,128.0,0.0,1.0,1.0,1.0,64.68,134.1499874979598,2.7301636775767912,420.36886868127584,1,7742,training
-A-2902,disodium 7-[(E)-2-(6-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2-sulfonate,"InChI=1S/C26H19N5O8S2.2Na/c27-16-6-8-19-14(10-16)12-21(40(34,35)36)24(25(19)32)31-29-18-7-9-20-15(11-18)13-22(41(37,38)39)23(26(20)33)30-28-17-4-2-1-3-5-17;;/h1-13,28-29H,27H2,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2/b30-23-,31-24+;;",KNZOIDDFJVQVDM-NJXRNGNASA-L,[Na+].[Na+].Nc1ccc2C(=O)C(=N/Nc3ccc4C(=O)C(=N/Nc5ccccc5)\C(=Cc4c3)[S]([O-])(=O)=O)/C(=Cc2c1)[S]([O-])(=O)=O,-2.2101305551,0.0,1,G1,637.5630000000002,-3.622199999999992,149.86319999999986,43.0,13.0,3.0,17.0,6.0,208.0,3.0,0.0,2.0,5.0,223.34,289.65190761738256,2.53124707765194e-06,1992.3889755968812,1,7742,training
-A-2907,3-[(2-carboxyethyl)sulfanyl]propanoic acid,"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",ODJQKYXPKWQWNK-UHFFFAOYSA-N,OC(=O)CCSCCC(O)=O,-0.7991431977,0.05922159885,2,G3,178.209,0.669,41.83060000000002,11.0,3.0,2.0,5.0,6.0,64.0,0.0,0.0,0.0,0.0,74.6,68.59858332965739,3.0256083367235656,129.51770940319489,1,7742,training
-A-2908,N-Butylphosphorothioic triamide,"InChI=1S/C4H14N3PS/c1-2-3-4-7-8(5,6)9/h2-4H2,1H3,(H5,5,6,7,9)",HEPPIYNOUFWEPP-UHFFFAOYSA-N,CCCCN[P](N)(N)=S,-0.7730339165000001,0.4348251084845003,3,G5,167.218,0.518,45.57050000000001,9.0,1.0,3.0,5.0,4.0,56.0,0.0,0.0,0.0,0.0,64.07,61.3522664047582,3.1817722494383824,110.38037532843028,1,7742,training
-A-2910,"trisodium 5-({4-chloro-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(E)-2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C26H20ClN7O10S3.3Na/c1-13-6-2-3-7-16(13)28-25-30-24(27)31-26(32-25)29-18-12-15(45(36,37)38)10-14-11-20(47(42,43)44)22(23(35)21(14)18)34-33-17-8-4-5-9-19(17)46(39,40)41;;;/h2-12,33H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32);;;/q;3*+1/p-3/b34-22-;;;",GBFBZNVXLZXZMP-GTHSLJRASA-K,[Na+].[Na+].[Na+].Cc1ccccc1Nc2nc(Cl)nc(Nc3cc(cc4C=C(/C(=N/Nc5ccccc5[S]([O-])(=O)=O)C(=O)c34)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n2,-0.4572403676,0.0,1,G1,788.0850000000003,-6.308680000000002,164.45419999999987,50.0,17.0,3.0,24.0,9.0,244.0,4.0,0.0,1.0,5.0,275.79,356.4968463489004,2.8899973675682432e-06,2382.369552508469,1,7742,training
-A-2911,hydrazine dihydrochloride,InChI=1S/ClH.H4N2/c;1-2/h1H;1-2H2,BIVUUOPIAYRCAP-UHFFFAOYSA-N,[H+].[Cl-].NN,1.5956288145,0.0,1,G1,68.507,-4.0647,9.4868,3.0,2.0,2.0,3.0,0.0,22.0,0.0,0.0,0.0,0.0,52.04,26.6621179497383,-4.9999999750000005e-09,6.0,1,7742,training
-A-2912,sodium 4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]benzene-1-sulfonate,"InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1",CQPFMGBJSMSXLP-UHFFFAOYSA-M,[Na+].Oc1ccc2ccccc2c1N=Nc3ccc(cc3)[S]([O-])(=O)=O,-1.1158578961,0.0,1,G1,350.3310000000001,0.8689,84.19400000000002,24.0,6.0,1.0,8.0,3.0,116.0,3.0,0.0,0.0,3.0,102.15,160.45320908673392,2.0833316520152844e-06,1002.266076111682,1,7742,training
-A-2913,C.i. Direct blue 80,"InChI=1S/C32H22N4O16S4.2Cu.4Na/c37-25-11-15(1-7-23(25)33-35-29-21-5-3-19(53(41,42)43)9-17(21)13-27(31(29)39)55(47,48)49)16-2-8-24(26(38)12-16)34-36-30-22-6-4-20(54(44,45)46)10-18(22)14-28(32(30)40)56(50,51)52;;;;;;/h1-14,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;;;/q;2*+2;4*+1/p-8",FTGXCLZZPPMCHU-UHFFFAOYSA-F,[Na+].[Na+].[Na+].[Na+].[Cu++].[Cu++].[O-]c1cc(ccc1N=Nc2c([O-])c(cc3cc(ccc23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c4ccc(N=Nc5c([O-])c(cc6cc(ccc56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c([O-])c4,-1.6074287478,0.0,1,G1,1057.7960000000005,-9.587400000000018,177.76279999999983,62.0,20.0,0.0,30.0,9.0,308.0,6.0,0.0,0.0,6.0,370.48,461.39588857437326,6.201662432591865e-06,3007.718125128665,1,7742,training
-A-2916,disodium 8-(phenylamino)-5-[[4-[(5-sulphonatonaphthyl)azo]naphthyl]azo]naphthalenesulphonate,"InChI=1S/C36H25N5O6S2.2Na/c42-48(43,44)34-17-7-13-26-27(34)14-6-16-29(26)38-39-30-19-20-31(25-12-5-4-11-24(25)30)40-41-32-21-22-33(37-23-9-2-1-3-10-23)36-28(32)15-8-18-35(36)49(45,46)47;;/h1-22,37H,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2",OLPWJTQWWFWEFS-UHFFFAOYSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1cccc2c(cccc12)N=Nc3ccc(N=Nc4ccc(Nc5ccccc5)c6c4cccc6[S]([O-])(=O)=O)c7ccccc37,-1.4631185388,0.0,1,G1,731.7230000000002,3.536800000000004,185.8470999999997,51.0,11.0,1.0,15.0,8.0,242.0,7.0,0.0,0.0,7.0,175.86999999999998,337.1751684709859,2.5208294820790155e-06,2711.8894253368985,1,7742,training
-A-2918,4-methyl-2-(2-methylpropyl)oxan-4-ol,"InChI=1S/C10H20O2/c1-8(2)6-9-7-10(3,11)4-5-12-9/h8-9,11H,4-7H2,1-3H3",YVSNOTITPICPTB-UHFFFAOYSA-N,CC(C)CC1CC(C)(O)CCO1,2.1376816201,0.0,1,G1,172.26799999999994,1.9625,49.052800000000026,12.0,2.0,1.0,2.0,2.0,72.0,0.0,1.0,1.0,1.0,29.46,74.92567788557268,2.3602381863059883,140.7740056622918,1,7742,training
-A-2920,disodium 8-[[4-[[(4-methylphenyl)sulphonyl]oxy]phenyl]azo]-5-[[4-[(4-nitro-2-sulphonatophenyl)amino]phenyl]azo]naphthalene-1-sulphonate,"InChI=1S/C35H26N6O11S3.2Na/c1-22-2-13-28(14-3-22)55(50,51)52-27-11-8-25(9-12-27)38-40-33-19-18-32(30-16-15-29(21-31(30)33)53(44,45)46)39-37-24-6-4-23(5-7-24)36-34-17-10-26(41(42)43)20-35(34)54(47,48)49;;/h2-21,36H,1H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2",BXMJSZZPKAWJHR-UHFFFAOYSA-L,[Na+].[Na+].Cc1ccc(cc1)[S](=O)(=O)Oc2ccc(cc2)N=Nc3ccc(N=Nc4ccc(Nc5ccc(cc5[S]([O-])(=O)=O)[N+]([O-])=O)cc4)c6ccc(cc36)[S]([O-])(=O)=O,-1.5709847474,0.0,1,G1,846.7890000000002,2.214720000000004,196.48229999999973,57.0,16.0,1.0,22.0,12.0,280.0,6.0,0.0,0.0,6.0,262.38,369.8347989378274,3.599992144542946e-06,2862.788752526217,1,7742,training
-A-2921,"2,4,6-trimethylbenzene-1,3-diamine","InChI=1S/C9H14N2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,10-11H2,1-3H3",ZVDSMYGTJDFNHN-UHFFFAOYSA-N,Cc1cc(C)c(N)c(C)c1N,-0.8207163555,0.0,1,G1,150.225,1.77626,49.47780000000001,11.0,2.0,2.0,2.0,0.0,60.0,1.0,0.0,0.0,1.0,52.04,67.20601085671221,3.455546483817784,263.8544742134815,1,7742,training
-A-2922,"disodium 4-amino-3,6-bis[(E)-2-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]-5-hydroxynaphthalene-2,7-disulfonate","InChI=1S/C34H29N13O7S2.2Na/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38;;/h1-16,43H,35-39H2,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2/b44-40?,45-41?,46-42?,47-33-;;",WYURLZIZBYCORX-DMVGOSKESA-L,[Na+].[Na+].Nc1ccc(N=Nc2ccc(N\N=C\3C(=O)c4c(N)c(N=Nc5ccc(cc5)N=Nc6ccc(N)cc6N)c(cc4C=C3[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc2)c(N)c1,-1.5687181444,0.0,1,G1,839.7880000000001,0.3064000000000043,207.82559999999992,58.0,20.0,6.0,24.0,10.0,284.0,5.0,0.0,1.0,6.0,360.12,374.1248152894088,3.720991941740536e-06,2799.270123399105,1,7742,training
-A-2924,tempone,"InChI=1S/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3",WSGDRFHJFJRSFY-UHFFFAOYSA-N,CC1(C)CC(=O)CC(C)(C)N1[O],0.1034125496,0.0,1,G1,170.232,1.554,44.92450000000002,12.0,2.0,0.0,3.0,0.0,69.0,0.0,1.0,1.0,1.0,40.21,73.32258481139431,2.9091513032864307,188.57407497429568,1,7742,training
-A-2925,"disodium 4-amino-3-[2-(4-{4-[2-(2,4-diaminophenyl)diazen-1-yl]benzenesulfonamido}phenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate","InChI=1S/C34H28N10O9S3.2Na/c35-20-6-15-27(26(36)18-20)41-38-23-11-13-25(14-12-23)54(46,47)44-24-9-7-22(8-10-24)40-42-32-28(55(48,49)50)16-19-17-29(56(51,52)53)33(34(45)30(19)31(32)37)43-39-21-4-2-1-3-5-21;;/h1-18,44-45H,35-37H2,(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2",GLNHIAPTFHWQKY-UHFFFAOYSA-L,[Na+].[Na+].Nc1ccc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccc(cc3)N=Nc4c(N)c5c(O)c(N=Nc6ccccc6)c(cc5cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(N)c1,-0.6029811942000001,0.0,1,G1,860.8240000000002,1.1552000000000036,203.88089999999988,58.0,18.0,5.0,24.0,11.0,286.0,6.0,0.0,0.0,6.0,333.02,374.8903931937179,3.720991902776817e-06,2940.603786287812,1,7742,training
-A-2927,4-methylphenol,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",IWDCLRJOBJJRNH-UHFFFAOYSA-N,Cc1ccc(O)cc1,-0.7015479053,0.0295970586919949,4,G5,108.14,1.7006199999999998,32.843799999999995,8.0,1.0,1.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,20.23,48.59057898608958,3.0324555320336755,143.24662946459569,1,7742,training
-A-2928,"sodium 1-amino-4-(cyclohexylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C20H20N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27);/q;+1/p-1",DJDYMAHXZBQZKH-UHFFFAOYSA-M,[Na+].Nc1c(cc(NC2CCCCC2)c3C(=O)c4ccccc4C(=O)c13)[S]([O-])(=O)=O,-1.2963650985,0.0,1,G1,422.4380000000001,-0.3030999999999992,102.62030000000004,29.0,7.0,2.0,9.0,3.0,146.0,2.0,1.0,2.0,4.0,129.39,190.65120464713632,2.402497528527675e-06,1108.0949100438745,1,7742,training
-A-2930,cytidine 3'-(dihydrogen phosphate),"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)",IERHLVCPSMICTF-UHFFFAOYSA-N,NC1=NC(=O)N(C=C1)C2OC(CO[P](O)(O)=O)C(O)C2O,-1.1987753523,0.0,1,G1,323.198,-2.446,66.82910000000003,21.0,9.0,5.0,12.0,4.0,118.0,1.0,1.0,1.0,2.0,177.36,117.35459892576851,2.1580023963313577,615.255481539329,1,7742,training
-A-2932,"sodium 5-[(2,4-dinitrophenyl)amino]-2-(phenylamino)benzene-1-sulfonate","InChI=1S/C18H14N4O7S.Na/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12;/h1-11,19-20H,(H,27,28,29);/q;+1/p-1",KKBFCPLWFWQNFB-UHFFFAOYSA-M,[Na+].[O-][N+](=O)c1ccc(Nc2ccc(Nc3ccccc3)c(c2)[S]([O-])(=O)=O)c(c1)[N+]([O-])=O,-2.1991373631,0.0,1,G1,452.38000000000017,0.8982999999999998,107.16340000000004,31.0,9.0,2.0,13.0,7.0,154.0,3.0,0.0,0.0,3.0,167.54,197.99330297659333,3.413328796806262e-06,1236.9106032880168,1,7742,training
-A-2933,methyl 2-aminobenzoate,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",VAMXMNNIEUEQDV-UHFFFAOYSA-N,COC(=O)c1ccccc1N,-1.7338470451,0.0,1,G1,151.16499999999996,1.0554,42.19390000000001,11.0,3.0,1.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,52.32,64.77624537485353,3.032662155800657,270.54949758389114,1,7742,training
-A-2934,"sodium 1-amino-9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C20H14N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,25,26,27);/q;+1/p-1",LIKZXCROQGHXTI-UHFFFAOYSA-M,[Na+].Nc1c(cc(Nc2ccccc2)c3C(=O)c4ccccc4C(=O)c13)[S]([O-])(=O)=O,-2.1738960877,0.0,1,G1,416.39000000000016,-0.3040999999999991,101.84930000000004,29.0,7.0,2.0,9.0,3.0,140.0,3.0,0.0,1.0,4.0,129.39,188.52447732035,2.4024976517523884e-06,1257.3632336638038,1,7742,training
-A-2935,"sodium 4-chloro-3-{4-[(E)-2-[5-chloro-2-(2-chlorophenoxy)phenyl]diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonate","InChI=1S/C22H15Cl3N4O5S.Na/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25;/h2-11,21H,1H3,(H,31,32,33);/q;+1/p-1",OCJDFNKUOCKZCE-UHFFFAOYSA-M,[Na+].CC1=NN(C(=O)C1N=Nc2cc(Cl)ccc2Oc3ccccc3Cl)c4cc(ccc4Cl)[S]([O-])(=O)=O,-2.3162215849,0.0,1,G1,575.7930000000003,3.2222000000000017,131.29219999999992,36.0,8.0,0.0,14.0,6.0,180.0,3.0,0.0,1.0,4.0,123.82,243.29850049941803,3.6099934144540586e-06,1500.7490490091009,1,7742,training
-A-2940,"ethyl 3,4-dihydroxybenzoate","InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3",KBPUBCVJHFXPOC-UHFFFAOYSA-N,CCOC(=O)c1ccc(O)c(O)c1,-1.8556550616,0.0,1,G1,182.175,1.2744999999999995,45.728100000000026,13.0,4.0,2.0,4.0,2.0,70.0,1.0,0.0,0.0,1.0,66.76,75.38976429662947,2.9029492111309567,319.3907822709722,1,7742,training
-A-2942,"benzene-1,3,5-tricarboxylic acid","InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",QMKYBPDZANOJGF-UHFFFAOYSA-N,OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O,-1.9422995529,0.5198497764500001,2,G2,210.141,0.7811999999999999,47.3199,15.0,3.0,3.0,6.0,3.0,78.0,1.0,0.0,0.0,1.0,111.9,83.39349701940613,3.387380075453351,368.9086863811507,1,7742,training
-A-2943,"3-(3,4-Dimethoxyphenyl)propanenitrile","InChI=1S/C11H13NO2/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8H,3-4H2,1-2H3",LECKQPWCSYMCDR-UHFFFAOYSA-N,COc1ccc(CCC#N)cc1OC,-1.9013447833,0.0,1,G1,191.23,2.15998,53.48000000000003,14.0,3.0,0.0,3.0,4.0,74.0,1.0,0.0,0.0,1.0,42.25,83.87578383196248,2.850568280159484,341.63103500116875,1,7742,training
-A-2944,"sodium 2,5-dichloro-4-[4-[[2-[(ethylphenylamino)sulphonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate","InChI=1S/C24H21Cl2N5O6S2.Na/c1-15-23(24(32)31(30-15)21-13-20(26)22(14-19(21)25)39(35,36)37)29-28-17-8-5-9-18(12-17)38(33,34)27-11-10-16-6-3-2-4-7-16;/h2-9,12-14,23,27H,10-11H2,1H3,(H,35,36,37);/q;+1/p-1",MOBJCMJALNXKIW-UHFFFAOYSA-M,[Na+].CC1=NN(C(=O)C1N=Nc2cccc(c2)[S](=O)(=O)NCCc3ccccc3)c4cc(Cl)c(cc4Cl)[S]([O-])(=O)=O,-2.4299809947,0.0,1,G1,632.4830000000003,1.2975000000000017,145.1006999999998,40.0,9.0,1.0,16.0,9.0,204.0,3.0,0.0,1.0,4.0,160.76,262.9222113478458,4.409989078978299e-06,1703.8391796998844,1,7742,training
-A-2945,"disodium 3-[(E)-2-[2,4-bis(2-methylphenoxy)phenyl]diazen-1-yl]-4-hydroxy-5-(4-methylbenzenesulfonamido)naphthalene-2,7-disulfonate","InChI=1S/C37H31N3O11S3.2Na/c1-22-12-15-27(16-13-22)52(42,43)40-30-21-28(53(44,45)46)18-25-19-34(54(47,48)49)36(37(41)35(25)30)39-38-29-17-14-26(50-31-10-6-4-8-23(31)2)20-33(29)51-32-11-7-5-9-24(32)3;;/h4-21,38,40H,1-3H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/b39-36+;;",NCGGOCRZQAFNTH-HWXVZJLZSA-L,[Na+].[Na+].Cc1ccc(cc1)[S](=O)(=O)Nc2cc(cc3C=C(C(=N/Nc4ccc(Oc5ccccc5C)cc4Oc6ccccc6C)\C(=O)c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-2.5669690772,0.0,1,G1,833.8300000000003,0.4598600000000064,198.40309999999965,56.0,13.0,2.0,19.0,11.0,278.0,5.0,0.0,1.0,6.0,220.49,367.7175831491047,3.4809938437792453e-06,2739.80991995422,1,7742,training
-A-2946,"tetrasodium 4-hydroxy-5-({4-[({4-[(8-hydroxy-3,6-disulfonato-1-naphthyl)diazenyl]-2-methoxy-5-methylphenyl}carbamoyl)amino]-5-methoxy-2-methylphenyl}diazenyl)naphthalene-2,7-disulfonate","InChI=1S/C37H32N6O17S4.4Na/c1-17-5-27(33(59-3)15-25(17)40-42-29-11-21(61(47,48)49)7-19-9-23(63(53,54)55)13-31(44)35(19)29)38-37(46)39-28-6-18(2)26(16-34(28)60-4)41-43-30-12-22(62(50,51)52)8-20-10-24(64(56,57)58)14-32(45)36(20)30;;;;/h5-16,44-45H,1-4H3,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4",WNQPPENQFWLADQ-UHFFFAOYSA-J,[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2cc(cc3cc(cc(O)c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(C)cc1NC(=O)Nc4cc(C)c(cc4OC)N=Nc5cc(cc6cc(cc(O)c56)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-2.6903136873,0.0,1,G1,1048.884,-5.854560000000009,219.53379999999976,68.0,21.0,4.0,31.0,12.0,336.0,6.0,0.0,0.0,6.0,378.29,475.9292280237963,3.967494584561759e-06,3272.482558896077,1,7742,training
-A-2948,2-(cyclohexylamino)ethane-1-sulfonic acid,"InChI=1S/C8H17NO3S.Na/c10-13(11,12)7-6-9-8-4-2-1-3-5-8;/h8-9H,1-7H2,(H,10,11,12);/q;+1/p-1",TXWKJOVDGFRVOG-UHFFFAOYSA-M,[Na+].[O-][S](=O)(=O)CCNC1CCCCC1,-0.0784185571,0.0,1,G1,229.27699999999996,-2.542099999999997,49.43990000000003,14.0,4.0,1.0,6.0,4.0,78.0,0.0,1.0,1.0,1.0,69.22999999999999,107.8799124914372,1.6899993071002909e-06,236.97094674997976,1,7742,training
-A-2949,disodium sulfate,"InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2",PMZURENOXWZQFD-UHFFFAOYSA-L,[Na+].[Na+].[O-][S]([O-])(=O)=O,0.1263337648,0.1928663457827834,3,G5,142.04299999999998,-7.329999999999999,10.4746,7.0,4.0,0.0,7.0,0.0,32.0,0.0,0.0,0.0,0.0,80.25999999999999,85.83298179715149,-7.999999835000003e-08,92.8582023226588,1,7742,training
-A-2951,"2,2-bis(bromomethyl)propane-1,3-diol","InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2",CHUGKEQJSLOLHL-UHFFFAOYSA-N,OCC(CO)(CBr)CBr,-1.1304017512,0.1460008755999999,2,G3,261.941,0.7471999999999999,44.19260000000003,9.0,2.0,2.0,4.0,4.0,56.0,0.0,0.0,0.0,0.0,40.46,71.52258220109073,3.824684203207495,55.84847143196431,1,7742,training
-A-2954,sodium 6-[(E)-2-(4-aminophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonate,"InChI=1S/C16H13N3O4S.Na/c17-10-4-6-11(7-5-10)18-19-14-9-8-12-13(16(14)20)2-1-3-15(12)24(21,22)23;/h1-9,18H,17H2,(H,21,22,23);/q;+1/p-1/b19-14+;",AVULUSFAVFJIOG-UGAWPWHASA-M,[Na+].Nc1ccc(N\N=C\2C=Cc3c(cccc3[S]([O-])(=O)=O)C2=O)cc1,-1.2915600389,0.0,1,G1,365.3460000000001,-1.1454999999999982,89.68180000000002,25.0,7.0,2.0,9.0,3.0,122.0,2.0,0.0,1.0,3.0,124.67999999999998,166.21160071694615,2.253331302446343e-06,982.9394625788656,1,7742,training
-A-2959,"disodium 4-nitrobenzene-1,3-diamine 3-amino-4-methoxybenzene-1-sulfonate 3-hydroxybenzen-1-olate copper","InChI=1S/C7H9NO4S.C6H7N3O2.C6H6O2.Cu.2Na/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;7-4-1-2-6(9(10)11)5(8)3-4;7-5-2-1-3-6(8)4-5;;;/h2-4H,8H2,1H3,(H,9,10,11);1-3H,7-8H2;1-4,7-8H;;;/q;;;;2*+1/p-2",HJDUSPQCBUUNBC-UHFFFAOYSA-L,[Na+].[Na+].[Cu].COc1ccc(cc1N)[S]([O-])(=O)=O.Nc2ccc(c(N)c2)[N+]([O-])=O.Oc3cccc([O-])c3,-1.5043501961,0.0,1,G1,573.9820000000003,-4.587999999999995,114.8436,35.0,11.0,4.0,16.0,3.0,183.0,3.0,0.0,0.0,3.0,230.92,256.34791202820224,-4.30572386706506e-07,1185.9701578596585,1,7742,training
-A-2960,"tetrasodium 7,7'-[(6-morpholin-4-yl-1,3,5-triazine-2,4-diyl)diimino]bis{4-hydroxy-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate}","InChI=1S/C41H36N10O17S4.4Na/c1-66-25-5-9-29(31(19-25)69(54,55)56)47-49-35-33(71(60,61)62)17-21-15-23(3-7-27(21)37(35)52)42-39-44-40(46-41(45-39)51-11-13-68-14-12-51)43-24-4-8-28-22(16-24)18-34(72(63,64)65)36(38(28)53)50-48-30-10-6-26(67-2)20-32(30)70(57,58)59;;;;/h3-10,15-20,47-48H,11-14H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,42,43,44,45,46);;;;/q;4*+1/p-4/b49-35-,50-36+;;;;",RYOLKKOXNWDTKY-KCQDMBLDSA-J,[Na+].[Na+].[Na+].[Na+].COc1ccc(N\N=C\2C(=O)c3ccc(Nc4nc(Nc5ccc6C(=O)C(=N/Nc7ccc(OC)cc7[S]([O-])(=O)=O)/C(=Cc6c5)[S]([O-])(=O)=O)nc(n4)N8CCOCC8)cc3C=C2[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O,-1.8252827514,0.0,1,G1,1156.9879999999998,-9.862200000000035,250.3475999999997,76.0,27.0,4.0,35.0,15.0,376.0,5.0,1.0,3.0,8.0,405.38,521.5532357996328,3.1204948881326616e-06,3503.9020317463733,1,7742,training
-A-2961,"trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazole-3-carboxylate","InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3",UJMBCXLDXJUMFB-UHFFFAOYSA-K,[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(c2ccc(cc2)[S]([O-])(=O)=O)C(=O)C1N=Nc3ccc(cc3)[S]([O-])(=O)=O,-0.5049964012,0.0,1,G1,534.3710000000002,-9.88820000000001,97.0424,34.0,12.0,0.0,18.0,6.0,162.0,2.0,0.0,1.0,3.0,211.92,259.6292534909064,3.629998183992609e-06,1330.7877263914302,1,7742,training
-A-2962,(2S)-2-aminopropanoic acid,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",QNAYBMKLOCPYGJ-UHFFFAOYSA-N,CC(N)C(O)=O,0.2678986156,0.0239493078,2,G3,89.09399999999998,-0.5817999999999999,21.285200000000003,6.0,2.0,2.0,3.0,1.0,36.0,0.0,0.0,0.0,0.0,63.32,35.76478180587526,3.2575861612334887,59.813537528125096,1,7742,training
-A-2966,"disodium 3-[(E)-2-(5-chloro-2-phenoxyphenyl)diazen-1-yl]-4-hydroxy-5-(4-methylbenzenesulfonamido)naphthalene-2,7-disulfonate","InChI=1S/C29H22ClN3O10S3.2Na/c1-17-7-10-21(11-8-17)44(35,36)33-24-16-22(45(37,38)39)13-18-14-26(46(40,41)42)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)43-20-5-3-2-4-6-20;;/h2-16,31,33H,1H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b32-28+;;",UHSRCNCAJFUQHB-RTFAEJQKSA-L,[Na+].[Na+].Cc1ccc(cc1)[S](=O)(=O)Nc2cc(cc3C=C(C(=N/Nc4cc(Cl)ccc4Oc5ccccc5)\C(=O)c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.6679306861,0.0,1,G1,748.1240000000004,-1.2958799999999928,167.42309999999978,48.0,12.0,2.0,19.0,9.0,238.0,4.0,0.0,1.0,5.0,211.26,325.12032571162223,3.124995880917133e-06,2284.6635858960376,1,7742,training
-A-2968,"1,3,3-trimethyl-2-[(1E)-[2-methyl-2-(4-methylphenyl)hydrazin-1-ylidene]methyl]-3H-indol-1-ium chloride","InChI=1S/C20H24N3.ClH/c1-15-10-12-16(13-11-15)23(5)21-14-19-20(2,3)17-8-6-7-9-18(17)22(19)4;/h6-14H,1-5H3;1H/q+1;/p-1",XNBDPEPVMIIATO-UHFFFAOYSA-M,[Cl-].CN(N=CC1=[N+](C)c2ccccc2C1(C)C)c3ccc(C)cc3,-1.3292188053,0.0,1,G1,341.8860000000001,1.1272200000000017,98.39340000000006,24.0,2.0,0.0,4.0,3.0,126.0,2.0,0.0,1.0,3.0,18.61,150.28588248850798,2.0833315750709736e-06,788.7861896821478,1,7742,training
-A-2970,"hexasodium 4-amino-3,6-bis[(E)-2-[5-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl]-5-hydroxynaphthalene-2,7-disulfonate","InChI=1S/C40H29Cl2N15O19S6.6Na/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-26(79(65,66)67)24(15-20)54-56-32-28(81(71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-16-21(8-10-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64;;;;;;/h1-16,55H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53);;;;;;/q;6*+1/p-6/b56-54?,57-33-;;;;;;",UILQUTBIXJZSTN-NZHDPOKYSA-H,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Nc1c(N=Nc2cc(Nc3nc(Cl)nc(Nc4cccc(c4)[S]([O-])(=O)=O)n3)ccc2[S]([O-])(=O)=O)c(cc5C=C(/C(=N/Nc6cc(Nc7nc(Cl)nc(Nc8cccc(c8)[S]([O-])(=O)=O)n7)ccc6[S]([O-])(=O)=O)C(=O)c15)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.9572055168,0.0,1,G1,1418.958,-14.569599999999994,276.4816000000002,88.0,34.0,6.0,48.0,18.0,428.0,7.0,0.0,1.0,8.0,560.86,640.2778968293927,4.400549656388395e-06,4727.616531147311,1,7742,training
-A-2973,azanium; 2-[3-[bis(2-oxido-2-oxoethyl)amino]propyl-(2-oxido-2-oxoethyl)amino]acetate; iron(+3) cation,"InChI=1S/C11H18N2O8.Fe.H3N/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21;;/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);;1H3/q;+3;/p-3",HXPRIPOCSQBZIN-UHFFFAOYSA-K,[NH4+].[Fe+3].[O-]C(=O)CN(CCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,0.1050056219999999,0.0,1,G1,376.12300000000016,-6.646199999999999,63.50980000000002,23.0,10.0,1.0,12.0,12.0,133.0,0.0,0.0,0.0,0.0,203.5,142.46273355732887,-1.999999050500463e-06,338.7328387386799,1,7742,training
-A-2975,"disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate","InChI=1S/C34H30N10O8S2.2Na/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q;2*+1/p-2/b14-13+;;",BDYOOAPDMVGPIQ-QDBORUFSSA-L,[Na+].[Na+].COc1nc(Nc2ccccc2)nc(Nc3ccc(\C=C\c4ccc(Nc5nc(Nc6ccccc6)nc(OC)n5)cc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)n1,-1.7615101482,0.0,1,G1,814.7740000000001,-0.9651999999999944,196.51119999999972,56.0,18.0,4.0,22.0,14.0,276.0,6.0,0.0,0.0,6.0,258.32,365.3155379198493,3.48099284631454e-06,2382.2342152861647,1,7742,training
-A-2976,"sodium 7-amino-8-[(E)-2-{4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]phenyl}diazen-1-yl]-3-sulfonaphthalen-1-olate","InChI=1S/C24H21ClN4O6S2.Na/c1-13-3-8-20(14(2)9-13)29-36(31,32)22-11-16(5-6-18(22)25)27-28-24-19(26)7-4-15-10-17(37(33,34)35)12-21(30)23(15)24;/h3-12,26-29H,1-2H3,(H,33,34,35);/q;+1/p-1",NFIWAOOZVZVNHC-UHFFFAOYSA-M,[Na+].Cc1ccc(N[S](=O)(=O)c2cc(NNC3=C4C(=O)C=C(C=C4C=CC3=N)[S]([O-])(=O)=O)ccc2Cl)c(C)c1,-0.6308713175,0.0,1,G1,583.0230000000003,0.460010000000001,139.69779999999992,38.0,9.0,4.0,14.0,7.0,192.0,2.0,0.0,2.0,4.0,168.35,246.67040168494185,3.9999918415171765e-06,1710.8201135817133,1,7742,training
-A-2977,sodium 4-[(2-hydroxy-1-naphthyl)diazenyl]-3-methylbenzenesulfonate,"InChI=1S/C17H14N2O4S.Na/c1-11-10-13(24(21,22)23)7-8-15(11)18-19-17-14-5-3-2-4-12(14)6-9-16(17)20;/h2-10,18H,1H3,(H,21,22,23);/q;+1/p-1/b19-17+;",SIHMAENIPOJURU-ZJSKVYKZSA-M,[Na+].Cc1cc(ccc1N\N=C2\C(=O)C=Cc3ccccc23)[S]([O-])(=O)=O,-0.4366004304,0.0,1,G1,364.3580000000001,-0.6847800000000002,89.78490000000002,25.0,6.0,1.0,8.0,3.0,122.0,2.0,0.0,1.0,3.0,98.66,167.23665213433006,2.2533313199240675e-06,997.4574817797732,1,7742,training
-A-2980,"disodium 5-acetamido-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12;;/h2-9,20H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b21-17+;;",YCUAAHNYYJTUJO-PJPLBZAPSA-L,[Na+].[Na+].CC(=O)Nc1cc(cc2C=C(\C(=N/Nc3ccccc3)C(=O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.5866084475,0.0,1,G1,509.42900000000026,-4.892399999999993,108.21330000000002,33.0,10.0,2.0,15.0,5.0,162.0,2.0,0.0,1.0,3.0,184.96,233.35501416513108,2.7224982938323694e-06,1372.899873715803,1,7742,training
-A-2982,dilithium(1+) ion carbonate,"InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2",XGZVUEUWXADBQD-UHFFFAOYSA-L,[Li+].[Li+].[O-]C([O-])=O,-0.7546423143000001,0.0948320330999999,2,G3,73.89,-8.439,5.396,6.0,3.0,0.0,5.0,0.0,24.0,0.0,0.0,0.0,0.0,63.19,59.084371684130176,-4.4999999250000016e-08,31.77443751081734,1,7742,training
-A-2983,disodium 6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate,"InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,22H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b23-19+;;",AAGPPJSKCWSVCQ-GHEHHKQRSA-L,[Na+].[Na+].CC(=O)Nc1ccc2C=C(\C(=N/Nc3ccc(cc3)[S](=O)(=O)CCO[S]([O-])(=O)=O)C(=O)c2c1)[S]([O-])(=O)=O,-0.6794075026,0.0,1,G1,617.5470000000004,-5.545999999999991,127.95210000000002,39.0,13.0,2.0,19.0,9.0,198.0,2.0,0.0,1.0,3.0,228.33,268.03284588127565,3.80249596756699e-06,1653.92433911049,1,7742,training
-A-2984,"hydrogen [4-[[4-(diethylamino)phenyl][4-[ethyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobenzyl)ammonium, sodium salt","InChI=1S/C41H45N3O6S2.Na/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50;/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50);/q;+1/p-1",FJBHGWADYLMEJG-UHFFFAOYSA-M,[Na+].CCN(CC)c1ccc(cc1)[C+](c2ccc(cc2)N(CC)Cc3cccc(c3)[S]([O-])(=O)=O)c4ccc(cc4)N(CC)Cc5cccc(c5)[S]([O-])(=O)=O,-0.7717026898999999,0.0,1,G1,761.9420000000001,4.417190000000005,205.69439999999943,53.0,9.0,0.0,12.0,16.0,272.0,5.0,0.0,0.0,5.0,124.12,336.62431585551894,6.271976432305792e-06,2030.4486805273527,1,7742,training
-A-2985,(6-aminohexyl)carbamic acid,"InChI=1S/C7H16N2O2/c8-5-3-1-2-4-6-9-7(10)11/h9H,1-6,8H2,(H,10,11)",HDIHOAXFFROQHR-UHFFFAOYSA-N,NCCCCCCNC(O)=O,-0.0952988049,0.0,1,G1,160.217,0.7731000000000001,43.549900000000015,11.0,2.0,3.0,4.0,6.0,66.0,0.0,0.0,0.0,0.0,75.35,66.77441244706974,2.8497612822334424,106.61369602227543,1,7742,training
-A-2988,amino(imino)methanaminium nitrate,"InChI=1S/CH5N3.HNO3/c2*2-1(3)4/h(H5,2,3,4);(H,2,3,4)",CNUNWZZSUJPAHX-UHFFFAOYSA-N,NC(N)=N.O[N+]([O-])=O,0.0102512628,0.0,1,G1,122.084,-1.50913,24.88240000000001,8.0,3.0,4.0,7.0,0.0,48.0,0.0,0.0,0.0,0.0,139.26000000000002,44.5114625488228,0.0,69.28421251514428,1,7742,training
-A-2991,2-(2-ethoxyethoxy)ethyl prop-2-enoate,"InChI=1S/C9H16O4/c1-3-9(10)13-8-7-12-6-5-11-4-2/h3H,1,4-8H2,2H3",FTALTLPZDVFJSS-UHFFFAOYSA-N,CCOCCOCCOC(=O)C=C,-0.181251006,0.0,1,G1,188.223,0.7686999999999999,48.46800000000003,13.0,4.0,0.0,4.0,8.0,76.0,0.0,0.0,0.0,0.0,44.760000000000005,78.47134269938256,2.99088699463412,144.55012792536496,1,7742,training
-A-2993,butanedinitrile,InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2,IAHFWCOBPZCAEA-UHFFFAOYSA-N,N#CCCC#N,0.1752408894,0.0123212194999999,2,G3,80.09,0.81376,20.459999999999997,6.0,2.0,0.0,2.0,1.0,30.0,0.0,0.0,0.0,0.0,47.58,36.6192367339568,2.783540827789881,79.09616281328597,1,7742,training
-A-2999,benzenesulfonic acid,"InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)",SRSXLGNVWSONIS-UHFFFAOYSA-N,O[S](=O)(=O)c1ccccc1,0.8489070931,0.0,1,G1,158.178,0.9333,36.25660000000001,10.0,2.0,1.0,4.0,1.0,54.0,1.0,0.0,0.0,1.0,54.37,59.06003912953759,3.2186466288823383,301.02463059505703,1,7742,training
-A-3000,xylenesulphonic acid,"InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)",ZZXDRXVIRVJQBT-UHFFFAOYSA-N,Cc1cccc(c1C)[S](O)(=O)=O,0.7779988658,0.0753554648921331,4,G5,186.232,1.55014,45.73060000000002,12.0,2.0,1.0,4.0,1.0,66.0,1.0,0.0,0.0,1.0,54.37,71.78992335833081,3.4684785345646363,392.7640417990124,1,7742,training
-A-3001,"sodium hydrogen 4-amino-5-hydroxynaphthalene-2,7-disulfonate","InChI=1S/C10H9NO7S2.Na/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);/q;+1/p-1",QPILZZVXGUNELN-UHFFFAOYSA-M,[Na+].Nc1cc(cc2cc(cc(O)c12)[S]([O-])(=O)=O)[S](O)(=O)=O,-1.476228892,0.0,1,G1,341.29800000000006,-2.7175999999999987,67.80300000000001,21.0,7.0,3.0,11.0,2.0,108.0,2.0,0.0,0.0,2.0,157.82,141.9178637432341,2.2049988674006007e-06,849.3120209942455,1,7742,training
-A-3002,oxalic acid,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",MUBZPKHOEPUJKR-UHFFFAOYSA-N,OC(=O)C(O)=O,0.0790172102,0.5857959272925058,3,G4,90.03399999999999,-0.8443999999999998,15.2716,6.0,2.0,2.0,4.0,0.0,34.0,0.0,0.0,0.0,0.0,74.6,33.01570484670571,3.5677034550432034,71.5488750216347,1,7742,training
-A-3003,potassium trihydrogen diethanedioate,"InChI=1S/2C2H2O4.K/c2*3-1(4)2(5)6;/h2*(H,3,4)(H,5,6);",INYYFFJLLWWJOT-UHFFFAOYSA-N,[K].OC(=O)C(O)=O.OC(=O)C(O)=O,-0.3073494259,0.3177418734,2,G3,219.166,-2.0696,36.29719999999999,13.0,4.0,4.0,9.0,0.0,69.0,0.0,0.0,0.0,0.0,149.2,113.58549662887036,-1.4285714138775514e-07,172.1839163704497,1,7742,training
-A-3004,lithium(1+) ion nitrate,InChI=1S/Li.NO3/c;2-1(3)4/q+1;-1,IIPYXGDZVMZOAP-UHFFFAOYSA-N,[Li+].[O-][N+]([O-])=O,1.1700973958,0.0,1,G1,68.94500000000001,-3.2351,10.3614,5.0,3.0,0.0,5.0,0.0,24.0,0.0,0.0,0.0,0.0,66.19999999999999,40.07312241353915,0.0,29.87430298092722,1,7742,training
-A-3005,2-(butylamino)ethan-1-ol,"InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3",LJDSTRZHPWMDPG-UHFFFAOYSA-N,CCCCNCCO,0.931102034,0.0,1,G1,117.19199999999998,0.3683999999999999,34.863499999999995,8.0,2.0,2.0,2.0,5.0,50.0,0.0,0.0,0.0,0.0,32.26,50.90805753561664,2.53006045688352,33.50977500432694,1,7742,training
-A-3006,2-(methylamino)ethan-1-ol,"InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3",OPKOKAMJFNKNAS-UHFFFAOYSA-N,CNCCO,1.1242964559,0.0,1,G1,75.11099999999999,-0.8019000000000001,21.0125,5.0,2.0,2.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,32.26,31.81323119242682,2.19060968716425,14.364527976600282,1,7742,training
-A-3007,2-aminoethan-1-ol,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",HZAXFHJVJLSVMW-UHFFFAOYSA-N,NCCO,1.2140725315,0.0,1,G1,61.084,-1.0626000000000002,16.140200000000004,4.0,2.0,2.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,46.25,25.238317591434885,1.9747448713915892,8.0,1,7742,training
-A-3009,chromium(3+) ion hydroxide sulfate,"InChI=1S/Cr.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+3;;/p-3",DSHWASKZZBZKOE-UHFFFAOYSA-K,[OH-].[Cr+3].[O-][S]([O-])(=O)=O,0.7823423727,1.84948500215,2,G2,165.06599999999997,-1.5173,12.4104,7.0,5.0,0.0,7.0,0.0,43.0,0.0,0.0,0.0,0.0,110.26,51.36044897212867,-7.999999835000003e-08,91.24856184822198,1,7742,training
-A-3017,sodium 3-[(E)-2-[5-(diethylsulfamoyl)-2-methoxyphenyl]diazen-1-yl]-4-hydroxynaphthalene-1-sulfonate,"InChI=1S/C21H23N3O7S2.Na/c1-4-24(5-2)32(26,27)14-10-11-19(31-3)17(12-14)22-23-18-13-20(33(28,29)30)15-8-6-7-9-16(15)21(18)25;/h6-13,22H,4-5H2,1-3H3,(H,28,29,30);/q;+1/p-1/b23-18+;",AGXNLHROVWJXBE-XHMOQMQQSA-M,[Na+].CCN(CC)[S](=O)(=O)c1ccc(OC)c(N\N=C\2C=C(c3ccccc3C2=O)[S]([O-])(=O)=O)c1,-2.4667539114,0.0,1,G1,515.5450000000002,-0.7197999999999978,122.60520000000002,34.0,9.0,1.0,13.0,8.0,176.0,2.0,0.0,1.0,3.0,145.26999999999998,220.33057538404185,4.083327102857024e-06,1366.4858837818017,1,7742,training
-A-3018,ethyl N-ethyl-N-phenylcarbamate,"InChI=1S/C11H15NO2/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",XEFYPTRGVWLMHB-UHFFFAOYSA-N,CCOC(=O)N(CC)c1ccccc1,0.8673994761,0.0,1,G1,193.24600000000004,2.6694000000000013,56.48400000000004,14.0,2.0,0.0,3.0,3.0,76.0,1.0,0.0,0.0,1.0,29.54,84.29101469123403,2.7684603093461297,284.59882253390214,1,7742,training
-A-3021,4-(4-hydroxybenzenesulfonyl)phenol,"InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H",VPWNQTHUCYMVMZ-UHFFFAOYSA-N,Oc1ccc(cc1)[S](=O)(=O)c2ccc(O)cc2,-2.3570247849,0.0,1,G1,250.275,1.9306,61.665400000000034,17.0,4.0,2.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,74.6,98.70236321173964,2.4961289671937283,561.0601341830188,1,7742,training
-A-3024,"1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one","InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1",IOUVKUPGCMBWBT-QNDFHXLGSA-N,OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O,-2.639897679,0.0,1,G1,436.41300000000007,-0.2024000000000002,104.9251,31.0,10.0,7.0,10.0,7.0,168.0,2.0,1.0,1.0,3.0,177.14,176.71539402603082,1.8180871764579956,911.1216231276836,1,7742,training
-A-3025,3-chloro-2-methylaniline,"InChI=1S/C7H8ClN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3",ZUVPLKVDZNDZCM-UHFFFAOYSA-N,Cc1c(N)cccc1Cl,-2.1510663204,0.3266062569,2,G3,141.60099999999997,2.23062,40.60140000000001,9.0,1.0,1.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,59.43950215778796,3.2478347337367035,199.9061775999341,1,7742,training
-A-3027,2-phenylethyl acetate,"InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3",MDHYEMXUFSJLGV-UHFFFAOYSA-N,CC(=O)OCCc1ccccc1,-2.2317574452,0.0,1,G1,164.204,1.7922,46.77900000000003,12.0,2.0,0.0,2.0,3.0,64.0,1.0,0.0,0.0,1.0,26.3,72.16623890663405,2.290572056240154,241.27530899395387,1,7742,training
-A-3028,5-(dithiolan-3-yl)valeric acid,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",AGBQKNBQESQNJD-UHFFFAOYSA-N,OC(=O)CCCCC1CCSS1,-2.3750473352,0.0,1,G1,206.332,2.7851000000000017,54.55780000000003,12.0,3.0,1.0,4.0,5.0,70.0,0.0,1.0,1.0,1.0,37.3,80.88995266439649,1.90892263435229,143.99328661116542,1,7742,training
-A-3029,2-(2-methylphenoxymethyl)oxirane,"InChI=1S/C10H12O2/c1-8-4-2-3-5-10(8)12-7-9-6-11-9/h2-5,9H,6-7H2,1H3",KFUSXMDYOPXKKT-UHFFFAOYSA-N,Cc1ccccc1OCC2CO2,-2.2911044462,0.0,1,G1,164.20399999999998,1.77262,46.41400000000003,12.0,2.0,0.0,2.0,3.0,64.0,1.0,1.0,1.0,2.0,21.76,72.11243088256792,1.9604804174339308,266.2960188386611,1,7742,training
-A-3030,bis(trimethyl(tetradecyl)azanium) oxalate,"InChI=1S/2C17H38N.C2H2O4/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;3-1(4)2(5)6/h2*5-17H2,1-4H3;(H,3,4)(H,5,6)/q2*+1;/p-2",XNYQOAOGCKKCNI-UHFFFAOYSA-L,CCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCC[N+](C)(C)C.[O-]C(=O)C([O-])=O,-2.8980709963,1.34805168185,2,G2,601.0140000000006,7.273600000000007,177.9687999999995,42.0,4.0,0.0,6.0,26.0,254.0,0.0,0.0,0.0,0.0,80.25999999999999,263.3750093568463,-6.066666435510428e-07,517.7261006736031,1,7742,training
-A-3034,2-[4-(2-sulfoethyl)piperazin-1-yl]ethane-1-sulfonic acid,"InChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);/q;+1/p-1",OGGAIRCLBMGXCZ-UHFFFAOYSA-M,[Na+].O[S](=O)(=O)CCN1CCN(CC1)CC[S]([O-])(=O)=O,-2.7475939424,0.0,1,G1,324.356,-4.958999999999995,63.85980000000004,19.0,7.0,1.0,11.0,6.0,108.0,0.0,1.0,1.0,1.0,118.04999999999998,135.47835365827655,3.2399975916018463e-06,413.6308301911834,1,7742,training
-A-3043,"3,5,5-trimethylhexanal","InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3",WTPYRCJDOZVZON-UHFFFAOYSA-N,CC(CC=O)CC(C)(C)C,-2.6759065954,0.2594289910797391,3,G5,142.242,2.6477000000000013,43.917000000000016,10.0,1.0,0.0,1.0,3.0,60.0,0.0,0.0,0.0,0.0,17.07,63.82031004304616,3.5643933326870947,99.78611874917878,1,7742,training
-A-3047,"1,2-dichlorobenzene",InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H,RFFLAFLAYFXFSW-UHFFFAOYSA-N,Clc1ccccc1Cl,-3.0533857998,0.0797357612202693,8,G5,147.00399999999996,2.9934000000000003,36.46200000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,58.03793557326031,3.134861511345448,162.63833891467198,1,7742,training
-A-3049,(E)-anethole,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+",RUVINXPYWBROJD-ONEGZZNKSA-N,COc1ccc(\C=C\C)cc1,-3.1255398769,0.0,1,G1,148.20499999999998,2.728300000000001,47.70200000000003,11.0,1.0,0.0,1.0,2.0,58.0,1.0,0.0,0.0,1.0,9.23,67.31511377440602,2.8240417350315044,233.5546192881468,1,7742,training
-A-3061,"ethyl N,N-diphenylcarbamate","InChI=1S/C15H15NO2/c1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3",HKTSLDUAGCAISP-UHFFFAOYSA-N,CCOC(=O)N(c1ccccc1)c2ccccc2,-3.9692395593,0.0,1,G1,241.29,3.981200000000003,72.04500000000004,18.0,2.0,0.0,3.0,3.0,92.0,2.0,0.0,0.0,2.0,29.54,106.61822466850484,2.3846013263544226,456.91675548747065,1,7742,training
-A-3064,dialuminum hexacalcium oxygen(-2) anion trisulfate,"InChI=1S/2Al.6Ca.3H2O4S.6O/c;;;;;;;;3*1-5(2,3)4;;;;;;/h;;;;;;;;3*(H2,1,2,3,4);;;;;;/q2*+3;6*+2;;;;6*-2/p-6",FRPRHMFFTRIJHL-UHFFFAOYSA-H,[O--].[O--].[O--].[O--].[O--].[O--].[Al+3].[Al+3].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-][S]([O-])(=O)=O.[O-][S]([O-])(=O)=O.[O-][S]([O-])(=O)=O,-3.0742274262,0.0,1,G1,678.6150000000002,-7.773199999999997,81.57479999999998,29.0,12.0,0.0,29.0,0.0,144.0,0.0,0.0,0.0,0.0,411.78,367.6077466611799,-3.9999999931249994e-09,364.5016024634663,1,7742,training
-A-3066,3-chloro-4-[(3-fluorophenyl)methoxy]aniline,"InChI=1S/C13H11ClFNO/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8,16H2",AYPFEYDGZDPAPE-UHFFFAOYSA-N,Nc1ccc(OCc2cccc(F)c2)c(Cl)c1,-4.6932923336000005,0.0,1,G1,251.688,3.6403000000000016,66.59640000000002,17.0,2.0,1.0,4.0,3.0,88.0,2.0,0.0,0.0,2.0,35.25,103.7756769962851,2.0709468269726354,530.577953854568,1,7742,training
-A-3067,"2-(4-bromo-3-hydroxyquinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione","InChI=1S/C18H10BrNO3/c19-14-11-7-3-4-8-12(11)20-15(18(14)23)13-16(21)9-5-1-2-6-10(9)17(13)22/h1-8,13,23H",DVBLPJWQXDCAKU-UHFFFAOYSA-N,Oc1c(Br)c2ccccc2nc1C3C(=O)c4ccccc4C3=O,-4.8670972664,0.0,1,G1,368.18600000000015,3.865700000000002,88.95180000000002,23.0,4.0,1.0,5.0,1.0,112.0,3.0,0.0,1.0,4.0,67.26,139.4636305858282,1.9605915381292065,961.7232990160747,1,7742,training
-A-3068,"2,6,10,15,19,23-hexamethyltetracosane","InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",PRAKJMSDJKAYCZ-UHFFFAOYSA-N,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,-5.1490404299,0.3203787894442638,3,G5,422.8260000000003,11.08439999999999,140.20399999999998,30.0,0.0,0.0,0.0,21.0,182.0,0.0,0.0,0.0,0.0,0.0,193.3225723453312,3.5365620101598387,307.9474732050231,1,7742,training
-A-3073,octadec-2-enylsuccinic acid,"InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h16-17,20H,2-15,18-19H2,1H3,(H,23,24)(H,25,26)/b17-16+",OVQJAEGJPUEXQD-WUKNDPDISA-N,CCCCCCCCCCCCCCC/C=C/CC(CC(O)=O)C(O)=O,-6.9644458512,0.7704774044499998,2,G2,368.5580000000001,6.589500000000006,107.44760000000008,26.0,2.0,2.0,4.0,19.0,152.0,0.0,0.0,0.0,0.0,74.6,159.6249441024536,3.369474083903484,376.3385371654944,1,7742,training
-A-3075,2-isopropoxyethyl acetate,"InChI=1S/C7H14O3/c1-6(2)9-4-5-10-7(3)8/h6H,4-5H2,1-3H3",HCDJVEYJSSTYSW-UHFFFAOYSA-N,CC(C)OCCOC(C)=O,-0.1657752416,0.0,1,G1,146.18599999999998,0.9745,37.721,10.0,3.0,0.0,3.0,4.0,60.0,0.0,0.0,0.0,0.0,35.53,61.31751627326672,2.980692229675904,99.02434166397532,1,7742,training
-A-3077,"2,2,4-trimethylhexanedioic acid; 2,4,4-trimethylhexanedioic acid","InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)",DWFUTNJGNBYHNN-UHFFFAOYSA-N,CC(CC(O)=O)CC(C)(C)C(O)=O,-0.2790374966,0.0,1,G1,188.223,1.5981,47.45060000000002,13.0,2.0,2.0,4.0,5.0,76.0,0.0,0.0,0.0,0.0,74.6,77.57029964748197,4.111090984524121,207.660241301476,1,7742,training
-A-3078,2-hydroxy-5-sulfobenzoic acid,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",YCPXWRQRBFJBPZ-UHFFFAOYSA-N,OC(=O)c1cc(ccc1O)[S](O)(=O)=O,0.6554902722,0.0,1,G1,218.186,0.3371,44.88070000000001,14.0,4.0,3.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,111.9,79.17497084836997,3.416533376164286,474.953429000482,1,7742,training
-A-3079,morpholin-4-ium sulfamate,"InChI=1S/C4H9NO.H3NO3S/c1-3-6-4-2-5-1;1-5(2,3)4/h5H,1-4H2;(H3,1,2,3,4)",PHUIJNUKWTUKLJ-UHFFFAOYSA-N,N[S](O)(=O)=O.C1COCCN1,0.727886015,0.0,1,G1,184.217,-1.6458999999999988,39.424700000000016,11.0,4.0,3.0,7.0,0.0,68.0,0.0,1.0,1.0,1.0,101.65,65.60138900181612,1.8666666404833333e-07,155.02130455739126,1,7742,training
-A-3081,1-(2-hydroxyethyl)imidazolidin-2-one,"InChI=1S/C5H10N2O2/c8-4-3-7-2-1-6-5(7)9/h8H,1-4H2,(H,6,9)",HBAIZGPCSAAFSU-UHFFFAOYSA-N,OCCN1CCNC1=O,0.8776773261,0.0,1,G1,130.147,-0.9961,32.05749999999999,9.0,2.0,2.0,4.0,2.0,52.0,0.0,1.0,1.0,1.0,52.57,53.45864003793794,2.309791814716797,115.52562235615692,1,7742,training
-A-3082,"4-(2-hydroxyethoxy)benzene-1,3-diaminium sulfate","InChI=1S/C8H12N2O2/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,11H,3-4,9-10H2",WCPGNFONICRLCL-UHFFFAOYSA-N,Nc1ccc(OCCO)c(N)c1,-0.2337041755,0.0,1,G1,168.196,0.2220999999999999,47.84760000000001,12.0,4.0,3.0,4.0,3.0,66.0,1.0,0.0,0.0,1.0,81.5,70.7488477240185,2.722334696822482,263.23481493850056,1,7742,training
-A-3083,2-methylprop-2-enoic acid,"InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)",CERQOIWHTDAKMF-UHFFFAOYSA-N,CC(=C)C(O)=O,0.0562733679,0.02093668395,2,G3,86.08999999999999,0.6471,22.449799999999996,6.0,1.0,1.0,2.0,1.0,34.0,0.0,0.0,0.0,0.0,37.3,36.10023019107489,3.5677034550432034,71.5488750216347,1,7742,training
-A-3084,2-methylprop-2-enoyl 2-methylprop-2-enoate,"InChI=1S/C8H10O3/c1-5(2)7(9)11-8(10)6(3)4/h1,3H2,2,4H3",DCUFMVPCXCSVNP-UHFFFAOYSA-N,CC(=C)C(=O)OC(=O)C(C)=C,-0.1967597116,0.0,1,G1,154.16499999999996,1.2084,40.72700000000001,11.0,3.0,0.0,3.0,2.0,60.0,0.0,0.0,0.0,0.0,43.370000000000005,65.3512291938317,4.069307057733475,201.49166979158304,1,7742,training
-A-3086,tetraethylazanium benzoate,"InChI=1S/C8H20N.C7H6O2/c1-5-9(6-2,7-3)8-4;8-7(9)6-4-2-1-3-5-6/h5-8H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1",CIFIGXMZHITUAZ-UHFFFAOYSA-M,CC[N+](CC)(CC)CC.[O-]C(=O)c1ccccc1,0.583312842,0.0,1,G1,251.37,1.9329,73.19690000000006,18.0,2.0,0.0,3.0,5.0,102.0,1.0,0.0,0.0,1.0,40.13,110.64727431163416,3.211111055441359e-07,314.0968799935334,1,7742,training
-A-3088,sodium hydrogen carbonate,"InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1",UIIMBOGNXHQVGW-UHFFFAOYSA-M,[Na+].OC([O-])=O,0.0579609271,0.0288487469541642,3,G5,84.00599999999999,-4.1083,8.0248,5.0,2.0,1.0,4.0,0.0,24.0,0.0,0.0,0.0,0.0,60.36,50.90264025497728,0.0,29.87430298092722,1,7742,training
-A-3089,2-[(2-hydroxyethyl)amino]ethan-1-ol,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",ZBCBWPMODOFKDW-UHFFFAOYSA-N,OCCNCCO,0.9577927941,0.01020360295,2,G3,105.137,-1.4393999999999998,27.041299999999996,7.0,3.0,3.0,3.0,4.0,44.0,0.0,0.0,0.0,0.0,52.49,42.97240705901943,2.447472887876344,28.870765403276856,1,7742,training
-A-3091,2-(2-{2-[2-(prop-2-enoyloxy)ethoxy]ethoxy}ethoxy)ethyl prop-2-enoate,"InChI=1S/C14H22O7/c1-3-13(15)20-11-9-18-7-5-17-6-8-19-10-12-21-14(16)4-2/h3-4H,1-2,5-12H2",HCLJOFJIQIJXHS-UHFFFAOYSA-N,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,-0.5000132962,0.0,1,G1,302.323,0.4945999999999999,74.76900000000003,21.0,7.0,0.0,7.0,14.0,120.0,0.0,0.0,0.0,0.0,80.29000000000002,123.99506279823888,3.0871241800658007,284.4443837591306,1,7742,training
-A-3093,"hydrogen 3,6-bis(diethylamino)-9-(2,4-disulphonatophenyl)xanthylium, sodium salt","InChI=1S/C29H34N2O7S2.Na/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4;/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37);/q;+1/p-1",XJENLUNLXRJLEZ-UHFFFAOYSA-M,[Na+].CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(c2cc1C)c4ccc(cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.8053203897,0.0,1,G1,608.7140000000003,2.655540000000002,156.08539999999965,41.0,8.0,0.0,12.0,9.0,214.0,4.0,0.0,0.0,4.0,132.18,263.4964033402065,4.622492000581185e-06,1758.0570171622692,1,7742,training
-A-3098,1-methoxy-2-(2-methoxyethoxy)ethane,"InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3",SBZXBUIDTXKZTM-UHFFFAOYSA-N,COCCOCCOC,0.8454562496,0.0134218751999999,2,G3,134.175,0.2958,34.57099999999999,9.0,3.0,0.0,3.0,6.0,56.0,0.0,0.0,0.0,0.0,27.69,55.90459728833323,2.595082706793886,41.56763141529687,1,7742,training
-A-3099,(2E)-but-2-enoic acid,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",LDHQCZJRKDOVOX-NSCUHMNNSA-N,C/C=C/C(O)=O,0.0381751458,0.0193375729,2,G3,86.08999999999999,0.6471,22.449799999999996,6.0,1.0,1.0,2.0,1.0,34.0,0.0,0.0,0.0,0.0,37.3,36.10023019107489,3.301627871993482,73.61727061434749,1,7742,training
-A-3100,barium dinitrate,InChI=1S/Ba.2NO3/c;2*2-1(3)4/q+2;2*-1,IWOUKMZUPDVPGQ-UHFFFAOYSA-N,[Ba++].[O-][N+]([O-])=O.[O-][N+]([O-])=O,-0.4440713859,0.0,1,G1,261.336,-0.8590000000000002,26.476800000000004,9.0,6.0,0.0,9.0,0.0,48.0,0.0,0.0,0.0,0.0,132.4,88.75877657363266,-7.199999951999999e-08,69.05865002596163,1,7742,training
-A-3102,"bis(5-oxo-L-prolinato-N1,O2)zinc","InChI=1S/2C5H7NO3.Zn/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2",OWVLYQRCCIEOPF-UHFFFAOYSA-L,[Zn++].[O-]C(=O)C1CCC(=O)N1.[O-]C(=O)C2CCC(=O)N2,-0.5341935881000001,0.0,1,G1,321.60400000000004,-3.972699999999997,52.34340000000002,19.0,6.0,2.0,9.0,2.0,100.0,0.0,2.0,2.0,2.0,138.45999999999998,121.23550721821783,3.239999946180001e-07,350.21616690607414,1,7742,training
-A-3104,calcium bis(dihydrogenorthophosphate),"InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2",YYRMJZQKEFZXMX-UHFFFAOYSA-L,[Ca++].O[P](O)([O-])=O.O[P](O)([O-])=O,-0.3966430532,0.0,1,G1,234.05,-3.502,29.842199999999995,11.0,4.0,4.0,11.0,0.0,64.0,0.0,0.0,0.0,0.0,161.18,91.3605319243126,-1.0666666581111113e-07,124.40154658752398,1,7742,training
-A-3115,potassium (dimethylamino)acetate,"InChI=1S/C4H9NO2.K/c1-5(2)3-4(6)7;/h3H2,1-2H3,(H,6,7);/q;+1/p-1",WHXRLGMKAWGISQ-UHFFFAOYSA-M,[K+].CN(C)CC([O-])=O,0.8091728638,0.0,1,G1,141.21099999999998,-4.698099999999998,23.56099999999999,8.0,3.0,0.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,43.37,91.47223158882512,0.0,74.43856189774726,1,7742,training
-A-3117,dipotassium carbonate,"InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1",TYJJADVDDVDEDZ-UHFFFAOYSA-M,[K+].OC([O-])=O,0.9537476957,0.05037667605,2,G3,100.114,-4.1083,8.0248,5.0,2.0,1.0,4.0,0.0,24.0,0.0,0.0,0.0,0.0,60.36,71.41180532762793,0.0,29.87430298092722,1,7742,training
-A-3118,3-methylbut-3-en-1-ol,"InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3",CPJRRXSHAYUTGL-UHFFFAOYSA-N,CC(=C)CCO,0.0190678934,0.0,1,G1,86.134,0.9449,26.51679999999999,6.0,1.0,1.0,1.0,2.0,36.0,0.0,0.0,0.0,0.0,20.23,38.303650205427736,2.8312571099313644,47.90013452989013,1,7742,training
-A-3123,4-methylaniline,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",RZXMPPFPUUCRFN-UHFFFAOYSA-N,Cc1ccc(N)cc1,-1.0477452605,0.4262053018910804,4,G5,107.156,1.5772199999999998,35.5914,8.0,1.0,1.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,26.02,49.13623593090628,3.0324555320336755,143.24662946459569,1,7742,training
-A-3128,2-ethoxyphenol,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",MOEFFSWKSMRFRQ-UHFFFAOYSA-N,CCOc1ccccc1O,-1.1714515037,0.0,1,G1,138.16599999999997,1.7908999999999995,39.27580000000001,10.0,2.0,1.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,29.46,60.06906632999306,2.811180917188401,208.1674941941729,1,7742,training
-A-3129,"(5-ethyl-1,3-dioxan-5-yl)methyl prop-2-enoate","InChI=1S/C10H16O4/c1-3-9(11)14-7-10(4-2)5-12-8-13-6-10/h3H,1,4-8H2,2H3",STGXUBIZGYMIRM-UHFFFAOYSA-N,CCC1(COCOC1)COC(=O)C=C,-1.3330548746,0.0,1,G1,200.23399999999995,1.1162999999999998,50.65100000000003,14.0,4.0,0.0,4.0,4.0,80.0,0.0,1.0,1.0,1.0,44.760000000000005,83.83045366024994,2.4312928241103484,206.16753793855543,1,7742,training
-A-3132,4-hydroxy-3-methoxybenzaldehyde,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",MWOOGOJBHIARFG-UHFFFAOYSA-N,COc1cc(C=O)ccc1O,-1.2280265929,0.04356329645,2,G3,152.14899999999997,1.2132999999999998,40.046300000000016,11.0,3.0,1.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,46.53,64.23058843003683,3.116164133858052,268.03972257956417,1,7742,training
-A-3133,dibromomethane,InChI=1S/CH2Br2/c2-1-3/h1H2,FJBFPHVGVWTDIP-UHFFFAOYSA-N,BrCBr,-1.2858947125,0.0606473562499999,2,G3,173.83499999999998,1.7337,22.721,3.0,0.0,0.0,2.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,36.47434623911227,1.6329931618554523,2.754887502163468,1,7742,training
-A-3135,sodium 1-benzylpyridin-1-ium-3-carboxylate chloride,"InChI=1S/C13H11NO2.ClH.Na/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;;/h1-8,10H,9H2;1H;/q;;+1/p-1",ONCDUCAWXQKSDE-UHFFFAOYSA-M,[Na+].[Cl-].[O-]C(=O)c1ccc[n+](Cc2ccccc2)c1,0.5192202667,0.0,1,G1,271.679,-5.606099999999996,56.51150000000003,18.0,2.0,0.0,5.0,3.0,88.0,2.0,0.0,0.0,2.0,44.01,134.1702497493972,1.444999677850074e-06,505.35424768288937,1,7742,training
-A-3137,2-methylbut-3-yn-2-amine,"InChI=1S/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3",VUGCBIWQHSRQBZ-UHFFFAOYSA-N,CC(C)(N)C#C,1.0316559884,0.0,1,G1,83.13399999999999,0.3569000000000001,27.099399999999992,6.0,1.0,1.0,1.0,0.0,34.0,0.0,0.0,0.0,0.0,26.02,38.53813557428796,3.552734354515761,70.919684538544,1,7742,training
-A-3140,"disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]-4-({4-[(2-chloro-5-sulfonatophenyl)amino]-6-fluoro-1,3,5-triazin-2-yl}amino)benzenesulfonate","InChI=1S/C24H21ClFN9O9S2.2Na/c1-3-35-20(37)17(19(27)36)10(2)18(21(35)38)34-33-15-8-11(4-7-16(15)46(42,43)44)28-23-30-22(26)31-24(32-23)29-14-9-12(45(39,40)41)5-6-13(14)25;;/h4-9,33H,3H2,1-2H3,(H2,27,36)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32);;/q;2*+1/p-2/b34-18-;;",GBJBDVLMURYXQR-RJZFESICSA-L,[Na+].[Na+].CCN1C(=O)C(=N/Nc2cc(Nc3nc(F)nc(Nc4cc(ccc4Cl)[S]([O-])(=O)=O)n3)ccc2[S]([O-])(=O)=O)\C(=C(C(N)=O)C1=O)C,-0.9210343837,0.0,1,G1,742.035,-5.0740999999999925,155.51689999999988,48.0,16.0,4.0,24.0,10.0,242.0,3.0,0.0,1.0,4.0,281.99,320.44578893790015,4.001660841119864e-06,2103.680882366483,1,7742,training
-A-3144,1-[(2-hydroxypropyl)amino]propan-2-ol,"InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3",LVTYICIALWPMFW-UHFFFAOYSA-N,CC(O)CNCC(C)O,0.815044373,0.1750850346950051,3,G5,133.191,-0.6623999999999999,36.2313,9.0,3.0,3.0,3.0,4.0,56.0,0.0,0.0,0.0,0.0,52.49,55.70229128781264,2.914658625512464,56.07820003461549,1,7742,training
-A-3149,2-ethyloxirane,"InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3",RBACIKXCRWGCBB-UHFFFAOYSA-N,CCC1CO1,0.080542298,0.0898962509941771,3,G5,72.107,0.7952,20.030999999999995,5.0,1.0,0.0,1.0,1.0,30.0,0.0,1.0,1.0,1.0,12.53,31.941791446997023,1.9989394851788975,30.62919048309069,1,7742,training
-A-3151,cyclohexanone,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,JHIVVAPYMSGYDF-UHFFFAOYSA-N,O=C1CCCCC1,-0.0573697280999999,0.2577497217905378,3,G5,98.145,1.5196,28.091999999999985,7.0,1.0,0.0,1.0,0.0,40.0,0.0,1.0,1.0,1.0,17.07,43.719652546327126,2.2495440947344707,68.24920506009684,1,7742,training
-A-3153,diammonium [(sulfonoperoxoato sulfato)oxy]sulfonoperoxoate,"InChI=1S/2H3N.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h2*1H3;(H,1,2,3)(H,4,5,6)",ROOXNKNUYICQNP-UHFFFAOYSA-N,[NH4+].[NH4+].[O-][S](=O)(=O)OO[S]([O-])(=O)=O,0.5710956732,0.0,1,G1,228.204,-1.3926000000000005,33.534000000000006,12.0,8.0,2.0,12.0,3.0,78.0,0.0,0.0,0.0,0.0,205.86,68.47747518827553,-4.0499995882500426e-07,251.01955000865388,1,7742,training
-A-3159,(3-chloro-2-hydroxypropyl)trimethylazanium chloride,"InChI=1S/C6H15ClNO.ClH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1",CSPHGSFZFWKVDL-UHFFFAOYSA-M,[Cl-].C[N+](C)(C)CC(O)CCl,0.6474063078,0.0,1,G1,188.098,-2.703699999999997,39.6262,10.0,1.0,1.0,4.0,3.0,64.0,0.0,0.0,0.0,0.0,20.23,73.78435998823838,0.0,82.3072265502403,1,7742,training
-A-3162,"2,2-dimethylpropane-1,3-diol","InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3",SLCVBVWXLSEKPL-UHFFFAOYSA-N,CC(C)(CO)CO,0.901422988,0.0,1,G1,104.149,-0.0028,27.95259999999999,7.0,2.0,2.0,2.0,2.0,44.0,0.0,0.0,0.0,0.0,40.46,43.787486989808,3.3604351426960584,44.041843979966416,1,7742,training
-A-3163,ethyl acetate,"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",XEKOWRVHYACXOJ-UHFFFAOYSA-N,CCOC(C)=O,-0.025404461,0.0167998038184914,3,G5,88.106,0.5694,22.30699999999999,6.0,2.0,0.0,2.0,1.0,36.0,0.0,0.0,0.0,0.0,26.3,37.10914470057002,2.831257109931365,49.50977500432694,1,7742,training
-A-3164,"(1Z,5Z)-cycloocta-1,5-diene; rhodium; dichloride","InChI=1S/2C8H12.2Cl.2Rh/c2*1-2-4-6-8-7-5-3-1;;;;/h2*1-2,7-8H,3-6H2;;;;/b2*2-1-,8-7-;;;;",LGARIVPRHUAOKP-MIXQCLKLSA-N,[Cl].[Cl].[Rh].[Rh].C\1C\C=C/CC\C=C1.C\2C\C=C/CC\C=C2,-2.4997980736,0.0,1,G1,493.0860000000004,6.719600000000004,85.20200000000004,20.0,0.0,0.0,4.0,0.0,120.0,0.0,0.0,2.0,2.0,0.0,162.52198205174096,-1.0666666542222227e-07,191.65043753297303,1,7742,training
-A-3165,"potassium hydrogen benzene-1,2-dicarboxylate","InChI=1S/C8H6O4.K/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1",IWZKICVEHNUQTL-UHFFFAOYSA-M,[K+].OC(=O)c1ccccc1C([O-])=O,-0.3910244327,0.54046095385,2,G2,204.222,-3.2476999999999983,37.73180000000001,13.0,3.0,1.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,77.43,116.99536374813236,1.439999672400077e-06,301.67084098634456,1,7742,training
-A-3168,sodium 2-chloroacetate,"InChI=1S/C2H3ClO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1",FDRCDNZGSXJAFP-UHFFFAOYSA-M,[Na+].[O-]C(=O)CCl,0.8486241841,0.0072735541,2,G3,116.479,-4.020899999999999,15.727,6.0,2.0,0.0,4.0,1.0,30.0,0.0,0.0,0.0,0.0,40.13,62.77661484405956,0.0,46.81274391313339,1,7742,training
-A-3169,azepan-2-one,"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",JBKVHLHDHHXQEQ-UHFFFAOYSA-N,O=C1CCCCCN1,0.8601209136,0.020571503415687,3,G5,113.16,0.6766000000000001,31.477699999999988,8.0,1.0,1.0,2.0,0.0,46.0,0.0,1.0,1.0,1.0,29.1,49.26951472993517,2.26669651519302,80.52932501298082,1,7742,training
-A-3172,sodium 4-methylbenzene-1-sulfonate,"InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1",KVCGISUBCHHTDD-UHFFFAOYSA-M,[Na+].Cc1ccc(cc1)[S]([O-])(=O)=O,0.6245331513,0.0,1,G1,194.18699999999995,-2.096879999999998,39.14220000000002,12.0,3.0,0.0,5.0,1.0,60.0,1.0,0.0,0.0,1.0,57.2,93.83838086664612,1.2099997657000466e-06,341.4191672471392,1,7742,training
-A-3179,"2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonic acid]","InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+",CNGYZEMWVAWWOB-VAWYXSNFSA-N,OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc3ccc(\C=C\c4ccc(Nc5nc(Nc6ccccc6)nc(n5)N(CCO)CCO)cc4[S](O)(=O)=O)c(c3)[S](O)(=O)=O)n1,-1.0592793487,0.0,1,G1,917.0,3.2768,239.87919999999963,64.0,20.0,10.0,24.0,22.0,336.0,6.0,0.0,0.0,6.0,321.5999999999999,367.1479032509821,1.3057685955177585,2575.189181806971,1,7742,training
-A-3180,hexanedinitrile,InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,BTGRAWJCKBQKAO-UHFFFAOYSA-N,N#CCCCCC#N,-0.1309124421,0.0,1,G1,108.144,1.59396,29.69399999999999,8.0,2.0,0.0,2.0,3.0,42.0,0.0,0.0,0.0,0.0,47.58,49.34912096275002,2.7739011632941284,99.47067498701918,1,7742,training
-A-3181,3-oxo-N-phenylbutanamide,"InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)",DYRDKSSFIWVSNM-UHFFFAOYSA-N,CC(=O)CC(=O)Nc1ccccc1,-1.2990810635,0.0,1,G1,177.203,1.6041999999999998,50.36970000000002,13.0,2.0,1.0,3.0,3.0,68.0,1.0,0.0,0.0,1.0,46.17,76.76407796077896,2.5044549868496246,305.9606013394062,1,7742,training
-A-3184,"1,3,3-trimethyl-2-[(1E)-[2-methyl-2-(4-methylphenyl)hydrazin-1-ylidene]methyl]-3H-indol-1-ium methyl sulfate","InChI=1S/C20H24N3.CH4O4S/c1-15-10-12-16(13-11-15)23(5)21-14-19-20(2,3)17-8-6-7-9-18(17)22(19)4;1-5-6(2,3)4/h6-14H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1",WYYPHFSXWSKRQJ-UHFFFAOYSA-M,CO[S]([O-])(=O)=O.CN(N=CC1=[N+](C)c2ccccc2C1(C)C)c3ccc(C)cc3,-1.6762060534999998,0.0,1,G1,417.5310000000002,3.2162200000000025,115.09960000000004,29.0,6.0,0.0,8.0,4.0,156.0,2.0,0.0,1.0,3.0,85.04,172.4547476194899,4.384057384283894e-07,1026.14666390903,1,7742,training
-A-3185,"2-[(1E)-[2-(4-methoxyphenyl)-2-methylhydrazin-1-ylidene]methyl]-1,3,3-trimethyl-3H-indol-1-ium methyl sulfate","InChI=1S/C20H24N3O.CH4O4S/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15;1-5-6(2,3)4/h6-14H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1",SPWPAFQLIZTXFN-UHFFFAOYSA-M,COc1ccc(cc1)N(C)N=CC2=[N+](C)c3ccccc3C2(C)C.CO[S]([O-])(=O)=O,-1.6925364836,0.0,1,G1,433.5300000000002,2.916400000000001,116.91460000000004,30.0,7.0,0.0,9.0,5.0,162.0,2.0,0.0,1.0,3.0,94.26999999999998,177.56829284899686,4.693054860196486e-07,1044.5664477579485,1,7742,training
-A-3186,"2-butyl-2-ethylpropane-1,3-diol","InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3",DSKYSDCYIODJPC-UHFFFAOYSA-N,CCCCC(CC)(CO)CO,-1.2603343364,0.0,1,G1,160.257,1.5576,46.42060000000002,11.0,2.0,2.0,2.0,6.0,68.0,0.0,0.0,0.0,0.0,40.46,69.24725544739442,3.8352571576460592,79.2988603028468,1,7742,training
-A-3193,(2E)-2-methylpent-2-enal,"InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+",IDEYZABHVQLHAF-GQCTYLIASA-N,CC\C=C(/C)C=O,-1.0573697281,0.0,1,G1,98.14499999999998,1.5416,30.111999999999988,7.0,1.0,0.0,1.0,2.0,40.0,0.0,0.0,0.0,0.0,17.07,44.035880667672096,3.490361883601098,82.18080946738405,1,7742,training
-A-3196,butyl 4-oxopentanoate,"InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3",ISBWNEKJSSLXOD-UHFFFAOYSA-N,CCCCOC(=O)CCC(C)=O,-1.306674746,0.0,1,G1,172.22399999999996,1.6989,45.782000000000025,12.0,3.0,0.0,3.0,6.0,70.0,0.0,0.0,0.0,0.0,43.370000000000005,73.09537737259683,3.2765533155320856,151.85263754543286,1,7742,training
-A-3199,calcium bis(2-ethylhexanoate),"InChI=1S/2C8H16O2.Ca/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2",LTPCXXMGKDQPAO-UHFFFAOYSA-L,[Ca++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O,-1.5917155587,0.4915508618,2,G3,326.49000000000007,1.5246000000000002,82.38000000000005,21.0,4.0,0.0,5.0,10.0,120.0,0.0,0.0,0.0,0.0,80.25999999999999,159.24649359701166,-2.945454481041324e-07,230.6615312216908,1,7742,training
-A-3201,"2,6-dimethylaniline","InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",UFFBMTHBGFGIHF-UHFFFAOYSA-N,Cc1cccc(C)c1N,-1.167514488,0.0990080702999999,2,G3,121.183,1.88564,40.32840000000001,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,55.50117804530289,3.2478347337367026,195.55766205433733,1,7742,training
-A-3202,"1,4-dimethyl cyclohexane-1,4-dicarboxylate","InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3",LNGAGQAGYITKCW-UHFFFAOYSA-N,COC(=O)C1CCC(CC1)C(=O)OC,-1.3871946661,0.0,1,G1,200.234,1.1387999999999998,49.48000000000003,14.0,4.0,0.0,4.0,2.0,80.0,0.0,1.0,1.0,1.0,52.60000000000001,83.56803356297111,2.3807662794155533,192.16188799454835,1,7742,training
-A-3204,"sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate","InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1",APSBXTVYXVQYAB-UHFFFAOYSA-M,[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)[S]([O-])(=O)=O,-1.7357141887,0.0,1,G1,444.5660000000003,0.8135000000000014,106.63220000000008,29.0,7.0,0.0,9.0,16.0,166.0,0.0,0.0,0.0,0.0,109.8,198.26532149321903,0.0,551.0329672298398,1,7742,training
-A-3205,4-aminobenzamide,"InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)",QIKYZXDTTPVVAC-UHFFFAOYSA-N,NC(=O)c1ccc(N)cc1,-1.2255453859,0.0,1,G1,136.154,0.3677,39.3723,10.0,2.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,69.11,58.63764872796276,3.003400684579818,240.28794892648057,1,7742,training
-A-3206,"1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",ZFXYFBGIUFBOJW-UHFFFAOYSA-N,CN1C(=O)N(C)c2nc[nH]c2C1=O,-1.3525852601,0.0169291336,2,G3,180.167,-1.039700000000001,46.57570000000001,13.0,5.0,1.0,6.0,0.0,68.0,2.0,0.0,0.0,2.0,72.68,72.45404341715741,3.21185381303522,574.1705593822571,1,7742,training
-A-3209,benzyldimethylamine,"InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3",XXBDWLFCJWSEKW-UHFFFAOYSA-N,CN(C)Cc1ccccc1,-1.2279188258,0.0880594128999999,2,G3,135.20999999999998,1.7482,43.83300000000003,10.0,1.0,0.0,1.0,2.0,54.0,1.0,0.0,0.0,1.0,3.24,62.28606313289016,2.5872871851548136,179.17957141667625,1,7742,training
-A-3210,trichloromethane,InChI=1S/CHCl3/c2-1(3)4/h1H,HEDRZPFGACZZDS-UHFFFAOYSA-N,ClC(Cl)Cl,-1.1738343117,0.01821463285,2,G3,119.378,1.9864,21.347,4.0,0.0,0.0,3.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,39.64904970847457,2.3237900077244498,8.0,1,7742,training
-A-3212,oxolan-2-ylmethyl prop-2-enoate,"InChI=1S/C8H12O3/c1-2-8(9)11-6-7-4-3-5-10-7/h2,7H,1,3-6H2",YNXCGLKMOXLBOD-UHFFFAOYSA-N,C=CC(=O)OCC1CCCO1,-0.2954517157,0.0,1,G1,156.18099999999998,0.8945999999999998,40.13000000000001,11.0,3.0,0.0,3.0,3.0,62.0,0.0,1.0,1.0,1.0,35.53,65.98702420194984,2.1038316924891984,147.41616035477006,1,7742,training
-A-3215,potassium 4-(acetoacetylamino)benzenesulfonate,"InChI=1S/C10H11NO5S.K/c1-7(12)6-10(13)11-8-2-4-9(5-3-8)17(14,15)16;/h2-5H,6H2,1H3,(H,11,13)(H,14,15,16);/q;+1/p-1",FNLKZYBTJKUMQM-UHFFFAOYSA-M,[K+].CC(=O)CC(=O)Nc1ccc(cc1)[S]([O-])(=O)=O,0.4217473345,0.0,1,G1,295.3570000000001,-2.4876999999999985,58.33290000000002,18.0,5.0,1.0,8.0,4.0,92.0,1.0,0.0,0.0,1.0,103.37,147.31527866618225,2.8899984300508875e-06,537.8913960465259,1,7742,training
-A-3217,tetrasodium (1-hydroxy-1-phosphonatoethyl)phosphonate,"InChI=1S/C2H8O7P2.4Na/c1-2(3,10(4,5)6)11(7,8)9;;;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;;;/q;4*+1/p-4",KWXLCDNSEHTOCB-UHFFFAOYSA-J,[Na+].[Na+].[Na+].[Na+].CC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O,0.4204601089999999,0.0,1,G1,293.95500000000004,-15.504200000000004,25.836799999999997,15.0,7.0,1.0,13.0,2.0,68.0,0.0,0.0,0.0,0.0,146.61,175.65484122674968,-8.333332911458357e-08,219.37473982306136,1,7742,training
-A-3218,"1,4-dimethyl (2Z)-but-2-enedioate","InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-",LDCRTTXIJACKKU-ARJAWSKDSA-N,COC(=O)\C=C/C(=O)OC,-0.2672048758999999,0.0326916517051025,3,G5,144.12599999999998,-0.1114000000000001,33.172,10.0,4.0,0.0,4.0,2.0,56.0,0.0,0.0,0.0,0.0,52.60000000000001,58.42449322672962,3.7526030864834095,141.13075145540293,1,7742,training
-A-3219,"2-methylbenzene-1,4-diol","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",CNHDIAIOKMXOLK-UHFFFAOYSA-N,Cc1cc(O)ccc1O,-0.2074175173999999,0.0,1,G1,124.13899999999995,1.4062199999999998,34.5086,9.0,2.0,2.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,40.46,53.3848127382856,3.171678030440916,218.15617759993404,1,7742,training
-A-3220,"1,3-dimethylurea","InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)",MGJKQDOBUOMPEZ-UHFFFAOYSA-N,CNC(=O)NC,0.9386362339,0.0,1,G1,88.11,-0.4548000000000001,23.5154,6.0,1.0,2.0,3.0,0.0,36.0,0.0,0.0,0.0,0.0,41.13,36.73038172388261,2.9881608821342693,46.75488750216347,1,7742,training
-A-3222,tetraazanium dioxido-dioxomolybdenum,InChI=1S/2Mo.4H3N.8O/h;;4*1H3;;;;;;;;/q;;;;;;;;;;4*-1/p+4,NZRDUKISIQWGIN-UHFFFAOYSA-R,[NH4+].[NH4+].[NH4+].[NH4+].[O-][Mo]([O-])(=O)=O.[O-][Mo]([O-])(=O)=O,-2.5804798622,0.0,1,G1,392.028,-3.7314000000000025,26.68520000000002,14.0,8.0,4.0,14.0,0.0,96.0,0.0,0.0,0.0,0.0,306.52,86.71645781760022,-1.7777777696296298e-08,215.7164046453176,1,7742,training
-A-3223,sodium 3-[(2-carboxyethyl)(2-ethylhexyl)amino]propanoate,"InChI=1S/C14H27NO4.Na/c1-3-5-6-12(4-2)11-15(9-7-13(16)17)10-8-14(18)19;/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19);/q;+1/p-1",WVQFKDGIJVWORA-UHFFFAOYSA-M,[Na+].CCCCC(CC)CN(CCC(O)=O)CCC([O-])=O,0.4104692649,0.0,1,G1,295.355,-1.876499999999996,71.62280000000005,20.0,4.0,1.0,6.0,12.0,112.0,0.0,0.0,0.0,0.0,80.66999999999999,143.56824351238035,0.0,255.89951810576807,1,7742,training
-A-3227,copper(2+) diacetate,"InChI=1S/2C2H4O2.Cu/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",OPQARKPSCNTWTJ-UHFFFAOYSA-L,[Cu++].CC([O-])=O.CC([O-])=O,-0.3755357121,0.0,1,G1,181.634,-2.490099999999999,21.36199999999999,9.0,4.0,0.0,5.0,0.0,57.0,0.0,0.0,0.0,0.0,80.25999999999999,63.347040501248905,-7.199999951999999e-08,70.56842503028855,1,7742,training
-A-3232,"N-methylmethanaminium (2,4-dichlorophenoxy)acetate","InChI=1S/C8H6Cl2O3.C2H7N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-3-2/h1-3H,4H2,(H,11,12);3H,1-2H3",IUQJDHJVPLLKFL-UHFFFAOYSA-N,CNC.OC(=O)COc1ccc(Cl)cc1Cl,0.4499772209,0.0,1,G1,266.124,2.2924000000000007,64.57650000000002,16.0,3.0,2.0,6.0,3.0,90.0,1.0,0.0,0.0,1.0,58.56,104.12269844973063,6.730768532686632e-07,344.83606869730977,1,7742,training
-A-3233,methyl 3-methoxypropanoate,"InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3",BDJSOPWXYLFTNW-UHFFFAOYSA-N,COCCC(=O)OC,0.8026937067000001,0.0,1,G1,118.132,0.1958999999999999,28.508999999999983,8.0,3.0,0.0,3.0,3.0,48.0,0.0,0.0,0.0,0.0,35.53,48.5876320444735,2.988598647973156,70.07403392114696,1,7742,training
-A-3235,4-(vinyloxy)butan-1-ol,"InChI=1S/C6H12O2/c1-2-8-6-4-3-5-7/h2,7H,1,3-6H2",HMBNQNDUEFFFNZ-UHFFFAOYSA-N,OCCCCOC=C,-0.18999534,0.0,1,G1,116.16,0.919,32.46879999999999,8.0,2.0,1.0,2.0,5.0,48.0,0.0,0.0,0.0,0.0,29.46,49.782137549331225,2.616293090417985,52.49022499567306,1,7742,training
-A-3238,2-(butoxymethyl)oxirane; propan-2-amine; trifluoroborane,"InChI=1S/C7H14O2.C3H9N.BF3/c1-2-3-4-8-5-7-6-9-7;1-3(2)4;2-1(3)4/h7H,2-6H2,1H3;3H,4H2,1-2H3;",CXWVMBGMGJTKRX-UHFFFAOYSA-N,CCCCOCC1CO1.CC(C)N.FB(F)F,-0.5379542498,0.0,1,G1,257.105,2.4352,63.86840000000005,17.0,3.0,1.0,7.0,5.0,104.0,0.0,1.0,1.0,1.0,47.78,102.06362749048157,0.0,138.00292484589173,1,7742,training
-A-3239,benzyltriphenylphosphanium chloride,"InChI=1S/C25H22P.ClH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1",USFRYJRPHFMVBZ-UHFFFAOYSA-M,[Cl-].C(c1ccccc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4,-0.7188245606999999,0.0,1,G1,388.878,2.1847000000000003,115.294,27.0,0.0,0.0,2.0,5.0,134.0,4.0,0.0,0.0,4.0,0.0,168.20530156500416,2.1024981664766527e-06,841.8000083084903,1,7742,training
-A-3240,"sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonate","InChI=1S/C16H26O7S.Na/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13;/h12-14H,1-11H2,(H,19,20,21);/q;+1/p-1",UELAIMNOXLAYRW-UHFFFAOYSA-M,[Na+].[O-][S](=O)(=O)C(CC(=O)OC1CCCCC1)C(=O)OC2CCCCC2,-0.7147015973999999,0.0,1,G1,384.4260000000002,-0.9538999999999948,84.03220000000006,25.0,7.0,0.0,9.0,6.0,138.0,0.0,2.0,2.0,2.0,109.8,170.79389072857413,3.1249964375042534e-06,536.6864850132554,1,7742,training
-A-3241,"2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium hydrogen sulphate","InChI=1S/C23H26N3.H2O4S/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;1-5(2,3)4/h5-6,8-15H,7,17H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2",SMCZLJWHBOXGOO-UHFFFAOYSA-L,CN(CCC#N)c1ccc(cc1)C=CC2=[N+](C)c3ccccc3C2(C)C.[O-][S]([O-])(=O)=O,-0.7741720686,0.0,1,G1,440.5450000000002,3.417880000000002,119.77000000000002,31.0,6.0,0.0,8.0,5.0,164.0,2.0,0.0,1.0,3.0,110.29999999999998,183.70283851416167,6.13743455029586e-07,1120.15671223133,1,7742,training
-A-3246,disodium [(sulfonoperoxoato sulfato)oxy]sulfonoperoxoate,"InChI=1S/2Na.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2",CHQMHPLRPQMAMX-UHFFFAOYSA-L,[Na+].[Na+].[O-][S](=O)(=O)OO[S]([O-])(=O)=O,0.4865525209,0.0,1,G1,238.106,-8.136999999999999,21.5644,12.0,8.0,0.0,12.0,3.0,62.0,0.0,0.0,0.0,0.0,132.86,113.03277370580616,-4.0499995882500426e-07,251.01955000865388,1,7742,training
-A-3247,sodium 4-{5-hydroxy-3-methyl-4-[(E)-2-[4-methyl-3-(phenylsulfamoyl)phenyl]diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulfonate,"InChI=1S/C23H21N5O6S2.Na/c1-15-8-9-18(14-21(15)35(30,31)27-17-6-4-3-5-7-17)24-25-22-16(2)26-28(23(22)29)19-10-12-20(13-11-19)36(32,33)34;/h3-14,22,27H,1-2H3,(H,32,33,34);/q;+1/p-1",WYLWMAWLDZBLRN-UHFFFAOYSA-M,[Na+].CC1=NN(C(=O)C1N=Nc2ccc(C)c(c2)[S](=O)(=O)Nc3ccccc3)c4ccc(cc4)[S]([O-])(=O)=O,-0.8725523685,0.0,1,G1,549.5660000000001,0.5789200000000008,131.73369999999994,37.0,9.0,1.0,14.0,7.0,186.0,3.0,0.0,1.0,4.0,160.76,235.95073677968583,3.802492248116419e-06,1592.2750768494975,1,7742,training
-A-3249,acrylic acid,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",NIXOWILDQLNWCW-UHFFFAOYSA-N,OC(=O)C=C,0.0059673299,0.5681601661,2,G2,72.06300000000002,0.257,17.8328,5.0,1.0,1.0,2.0,1.0,28.0,0.0,0.0,0.0,0.0,37.3,29.735288076678287,3.204805417886435,55.91340299823497,1,7742,training
-A-3254,iron(3+) ion sodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate,"InChI=1S/C10H16N2O8.Fe.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;+3;+1/p-4",MKWYFZFMAMBPQK-UHFFFAOYSA-J,[Na+].[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,-0.7073891823999999,0.0,1,G1,367.04700000000014,-10.408500000000007,52.90800000000002,22.0,10.0,0.0,12.0,11.0,119.0,0.0,0.0,0.0,0.0,167.0,158.3754407016976,-1.8049992523503188e-06,327.12281476499334,1,7742,training
-A-3259,"tetrasodium 3-[(E)-2-(4-{[4-({4-[(E)-2-(4,8-disulfonatonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}amino)-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino}-2-methylphenyl)diazen-1-yl]naphthalene-1,5-disulfonate","InChI=1S/C39H34N10O13S4.4Na/c1-21-15-23(9-11-31(21)48-46-25-17-29-27(35(19-25)65(57,58)59)5-3-7-33(29)63(51,52)53)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-18-30-28(36(20-26)66(60,61)62)6-4-8-34(30)64(54,55)56;;;;/h3-12,15-20,50H,13-14H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,40,41,42,43,44,45);;;;/q;4*+1/p-4",YYRIJHSNZXZKJD-UHFFFAOYSA-J,[Na+].[Na+].[Na+].[Na+].Cc1cc(Nc2nc(NCCO)nc(Nc3ccc(N=Nc4cc5c(cccc5[S]([O-])(=O)=O)c(c4)[S]([O-])(=O)=O)c(C)c3)n2)ccc1N=Nc6cc7c(cccc7[S]([O-])(=O)=O)c(c6)[S]([O-])(=O)=O,-1.1748734719,0.0,1,G1,1066.954,-5.850560000000014,232.4266999999997,70.0,23.0,4.0,31.0,15.0,342.0,7.0,0.0,0.0,7.0,373.23,488.64733993065767,3.23999519243234e-06,3423.681422187892,1,7742,training
-A-3262,2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid,"InChI=1S/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1",RDZTWEVXRGYCFV-UHFFFAOYSA-M,[Na+].OCCN1CCN(CC1)CC[S]([O-])(=O)=O,0.4318666789,0.0163721266499999,2,G3,260.291,-4.854499999999995,54.53000000000005,16.0,6.0,1.0,8.0,5.0,90.0,0.0,1.0,1.0,1.0,83.91,118.64395140043187,2.249998813500648e-06,277.76289771739926,1,7742,training
-A-3270,"benzene-1,4-diol","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",QIGBRXMKCJKVMJ-UHFFFAOYSA-N,Oc1ccc(O)cc1,-0.1967366109,0.1297366887615641,6,G5,110.11199999999998,1.0978,29.7716,8.0,2.0,2.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,40.46,47.01987062388899,3.0324555320336755,145.38833891467198,1,7742,training
-A-3273,"acid D,L-aspart","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)",CKLJMWTZIZZHCS-UHFFFAOYSA-N,NC(CC(O)=O)C(O)=O,-1.2293181874,0.3593841489429584,8,G5,133.10299999999998,-1.127,27.864,9.0,3.0,3.0,5.0,3.0,52.0,0.0,0.0,0.0,0.0,100.62,51.08547977251164,3.632432151939845,132.52932501298082,1,7742,training
-A-3274,ethyltriphenylphosphanium iodide,"InChI=1S/C20H20P.HI/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h3-17H,2H2,1H3;1H/q+1;/p-1",SLAFUPJSGFVWPP-UHFFFAOYSA-M,[I-].CC[P+](c1ccccc1)(c2ccccc2)c3ccccc3,-1.7271281938,0.0,1,G1,418.2580000000001,1.0044000000000004,95.68900000000004,22.0,0.0,0.0,2.0,4.0,112.0,3.0,0.0,0.0,3.0,0.0,150.5038486374212,1.7633322772506531e-06,584.0085832964396,1,7742,training
-A-3276,2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonic acid,"InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20)",GSITZZUEHIPPMH-UHFFFAOYSA-N,Nc1ccc(Nc2ccc(cc2[S](O)(=O)=O)[N+]([O-])=O)cc1,-1.5982895297,0.0,1,G1,309.30300000000005,2.1673,77.04810000000002,21.0,6.0,3.0,9.0,4.0,110.0,2.0,0.0,0.0,2.0,135.56,119.65986193872216,2.476591218178952,787.040239455687,1,7742,training
-A-3281,"octane-1,2-diol","InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3",AEIJTFQOBWATKX-UHFFFAOYSA-N,CCCCCCC(O)CO,-1.2899752166,0.0,1,G1,146.23,1.3099999999999998,41.851600000000005,10.0,2.0,2.0,2.0,6.0,62.0,0.0,0.0,0.0,0.0,40.46,62.88231333299782,2.8861627976234385,64.27793097483524,1,7742,training
-A-3284,ethylbis(propan-2-yl)amine,"InChI=1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3",JGFZNNIVVJXRND-UHFFFAOYSA-N,CCN(C(C)C)C(C)C,-1.2416022633,0.123693260585789,3,G5,129.247,2.1251,42.652000000000015,9.0,1.0,0.0,1.0,3.0,56.0,0.0,0.0,0.0,0.0,3.24,59.05367949880917,3.677615681908372,58.96788691072806,1,7742,training
-A-3289,"disodium 4,8-diamino-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate","InChI=1S/C14H10N2O10S2.Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);",CNFAVWPHWCKUOM-UHFFFAOYSA-N,[Na].Nc1cc(c(O)c2C(=O)c3c(N)cc(c(O)c3C(=O)c12)[S](O)(=O)=O)[S](O)(=O)=O,-1.7991126191,0.0,1,G1,453.36200000000014,-0.8497999999999997,97.2866,29.0,10.0,6.0,15.0,2.0,149.0,2.0,0.0,1.0,3.0,235.38,184.47451514212327,2.9999972170026678e-06,1229.6418178895576,1,7742,training
-A-3290,"propan-2-yl 2,2,2-trifluoroacetate","InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3",ASAXRKSDVDALDT-UHFFFAOYSA-N,CC(C)OC(=O)C(F)(F)F,-1.336078753,0.0782366319140094,4,G5,156.10299999999998,1.5003000000000002,27.28299999999999,10.0,2.0,0.0,5.0,1.0,60.0,0.0,0.0,0.0,0.0,26.3,55.970693023745326,3.867280781013407,127.3449779679464,1,7742,training
-A-3291,disodium 5-({4-[(2-bromoacryloyl)amino]-2-sulfonatophenyl}diazenyl)-4-hydroxy-6-(methylamino)naphthalene-2-sulfonate,"InChI=1S/C20H17BrN4O8S2.2Na/c1-10(21)20(27)23-12-4-6-14(17(8-12)35(31,32)33)24-25-19-15(22-2)5-3-11-7-13(34(28,29)30)9-16(26)18(11)19;;/h3-9,24-25H,1H2,2H3,(H,23,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2",IJUMYNZGVPFZDO-UHFFFAOYSA-L,[Na+].[Na+].CN=C1C=CC2=CC(=CC(=O)C2=C1NNc3ccc(NC(=O)C(Br)=C)cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O,-1.9476532093,0.0,1,G1,629.3780000000003,-4.804799999999993,128.25549999999998,37.0,11.0,3.0,17.0,7.0,184.0,1.0,0.0,2.0,3.0,196.99,264.87062338122297,3.4224969828069235e-06,1545.338427702684,1,7742,training
-A-3292,sodium 3-[[4-[(2-ethoxy-5-methylphenyl)azo]-1-naphthyl]azo]benzenesulphonate,"InChI=1S/C25H22N4O4S.Na/c1-3-33-25-14-11-17(2)15-24(25)29-28-23-13-12-22(20-9-4-5-10-21(20)23)27-26-18-7-6-8-19(16-18)34(30,31)32;/h4-16H,3H2,1-2H3,(H,30,31,32);/q;+1/p-1",PHBKXNWUWOCVEI-UHFFFAOYSA-M,[Na+].CCOc1ccc(C)cc1N=Nc2ccc(N=Nc3cccc(c3)[S]([O-])(=O)=O)c4ccccc24,-1.8471355444,0.0,1,G1,496.5240000000002,4.285820000000004,129.0532,35.0,8.0,0.0,10.0,7.0,172.0,4.0,0.0,0.0,4.0,115.87,225.37121895778765,3.4224942588433547e-06,1521.4433281179968,1,7742,training
-A-3293,(2E)-but-2-enedioic acid,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",VZCYOOQTPOCHFL-OWOJBTEDSA-N,OC(=O)\C=C\C(O)=O,-1.2196294277,2.8987001527860627,6,G4,116.072,-0.2881999999999998,24.411599999999996,8.0,2.0,2.0,4.0,2.0,44.0,0.0,0.0,0.0,0.0,74.6,45.05598604331467,3.668626461933803,118.97373660251154,1,7742,training
-A-3296,diethyl sulfate,"InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3",DENRZWYUOJLTMF-UHFFFAOYSA-N,CCO[S](=O)(=O)OCC,-1.3429497185,0.0,1,G1,154.18699999999998,0.3042000000000001,32.17179999999999,9.0,4.0,0.0,5.0,4.0,56.0,0.0,0.0,0.0,0.0,52.60000000000001,55.10457396393576,3.734562819666556,135.95057052383706,1,7742,training
-A-3297,"sodium 1-amino-4-({4-[(N-methyl4-methylbenzenesulfonamido)methyl]phenyl}amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C29H25N3O7S2.Na/c1-17-7-13-20(14-8-17)40(35,36)32(2)16-18-9-11-19(12-10-18)31-23-15-24(41(37,38)39)27(30)26-25(23)28(33)21-5-3-4-6-22(21)29(26)34;/h3-15,31H,16,30H2,1-2H3,(H,37,38,39);/q;+1/p-1",JOXJJQNGIBRWJT-UHFFFAOYSA-M,[Na+].CN(Cc1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S]([O-])(=O)=O)cc1)[S](=O)(=O)c5ccc(C)cc5,-1.9428219908,0.0,1,G1,613.6490000000001,0.8250200000000025,151.6810999999998,42.0,9.0,2.0,13.0,7.0,210.0,4.0,0.0,1.0,5.0,166.76999999999998,265.1970074322222,4.049990428523513e-06,1942.668338151888,1,7742,training
-A-3299,potassium trifluoroacetate,"InChI=1S/C2HF3O2.K/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1",CUNPJFGIODEJLQ-UHFFFAOYSA-M,[K+].[O-]C(=O)C(F)(F)F,0.6610693015,0.0,1,G1,152.112,-3.697399999999999,11.062,8.0,2.0,0.0,6.0,0.0,42.0,0.0,0.0,0.0,0.0,40.13,85.47911989860722,0.0,87.77443751081735,1,7742,training
-A-3300,phosphorofluoridic acid,"InChI=1S/FH2O3P.2Na/c1-5(2,3)4;;/h(H2,2,3,4);;/q;2*+1/p-2",BFDWBSRJQZPEEB-UHFFFAOYSA-L,[Na+].[Na+].[O-][P]([O-])(F)=O,0.6844005874,0.0,1,G1,143.949,-7.2074,8.714500000000001,7.0,3.0,0.0,7.0,0.0,32.0,0.0,0.0,0.0,0.0,63.19,84.54039226328499,-7.999999807500005e-08,59.070496343496615,1,7742,training
-A-3303,diammonium dihydrogen 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate,"InChI=1S/C10H16N2O8.2H3N/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2*1H3",KYQODXQIAJFKPH-UHFFFAOYSA-N,[NH4+].[NH4+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O,0.3226990562,0.0,1,G1,326.3060000000001,-3.988199999999997,70.13520000000001,22.0,8.0,4.0,12.0,11.0,130.0,0.0,0.0,0.0,0.0,234.34,125.63792153465816,-1.8049992523503188e-06,321.12281476499334,1,7742,training
-A-3306,3-(dodecyldimethylazaniumyl)-2-hydroxypropane-1-sulfonate,"InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3",DDGPBVIAYDDWDH-UHFFFAOYSA-N,CCCCCCCCCCCC[N+](C)(C)CC(O)C[S]([O-])(=O)=O,0.2865181043,0.0,1,G1,351.55300000000005,2.889800000000001,94.25740000000008,23.0,4.0,1.0,6.0,15.0,140.0,0.0,0.0,0.0,0.0,77.43,142.97099977721066,3.621785661479755,382.0546057445979,1,7742,training
-A-3313,2-methyl-5-nitrobenzene-1-sulfonic acid,"InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)",ZDTXQHVBLWYPHS-UHFFFAOYSA-N,Cc1ccc(cc1[S](O)(=O)=O)[N+]([O-])=O,0.4924399529,0.0,1,G1,217.202,1.1499200000000005,47.64800000000001,14.0,4.0,1.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,97.51,80.07795696643399,3.4429387680106798,478.8535635303721,1,7742,training
-A-3314,chromium(3+) ion acetate dihydroxide,"InChI=1S/3C2H4O2.Cr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3",WYYQVWLEPYFFLP-UHFFFAOYSA-K,[Cr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O,0.4692256086,0.0,1,G1,229.128,-3.7338999999999976,32.04299999999999,13.0,6.0,0.0,7.0,0.0,75.0,0.0,0.0,0.0,0.0,120.39,86.3164044555771,-4.4999999833333336e-08,114.67414136612275,1,7742,training
-A-3316,(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid,"InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1",RWOLDZZTBNYTMS-SSDOTTSWSA-N,O[C@@H](C(O)=O)c1ccccc1Cl,-0.4390279004999999,0.0,1,G1,186.594,1.458,44.04760000000002,12.0,2.0,2.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,57.53,74.21454317960763,3.0227910918592995,298.109376434433,1,7742,training
-A-3318,disodium 6-hydroxy-5-[(E)-2-{4-[(E)-2-[4-(phenylamino)-3-sulfonatophenyl]diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2-sulfonate,"InChI=1S/C32H23N5O7S2.2Na/c38-30-17-10-20-18-23(45(39,40)41)12-13-24(20)32(30)37-36-28-16-15-27(25-8-4-5-9-26(25)28)35-34-22-11-14-29(31(19-22)46(42,43)44)33-21-6-2-1-3-7-21;;/h1-19,33,36H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b35-34?,37-32+;;",IQEHCFKNGZTEDA-LAEQOQJSSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1ccc2c(C=CC(=O)/C2=N/Nc3ccc(N=Nc4ccc(Nc5ccccc5)c(c4)[S]([O-])(=O)=O)c6ccccc36)c1,-1.0156300044,0.0698600337999999,2,G3,697.6620000000001,0.2271000000000065,170.85979999999975,48.0,12.0,2.0,16.0,8.0,230.0,5.0,0.0,1.0,6.0,192.61,319.7062386246463,2.6009961470834326e-06,2350.235813706178,1,7742,training
-A-3325,2-amino-3-sulfanylpropanoic acid hydrochloride,"InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1",IFQSXNOEEPCSLW-DKWTVANSSA-N,[Cl-].N[C@@H](CS)C(O)=O.[H+],0.6219271018,0.0320135044902078,3,G5,157.622,-3.5553999999999983,30.5762,8.0,3.0,3.0,5.0,2.0,50.0,0.0,0.0,0.0,0.0,63.32,60.55774009132193,-1.799999899875006e-07,84.2129994085646,1,7742,training
-A-3326,Ruthenium(3+) heptaacetate,"InChI=1S/7C2H4O2.3Ru/c7*1-2(3)4;;;/h7*1H3,(H,3,4);;;/q;;;;;;;3*+3/p-7",YLYBKNICSPYRDA-UHFFFAOYSA-G,[Ru+3].[Ru+3].[Ru+3].CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O,-0.0356831695,0.0,1,G1,716.5180000000003,-8.714100000000014,74.76700000000004,31.0,14.0,0.0,17.0,0.0,183.0,0.0,0.0,0.0,0.0,280.91,216.85876052953384,-2.0416666641460906e-08,321.26501708921325,1,7742,training
-A-3328,butan-1-ol,"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",LRHPLDYGYMQRHN-UHFFFAOYSA-N,CCCCO,-0.0504090528,0.0289013312590451,3,G5,74.12299999999999,0.7787999999999999,21.9938,5.0,1.0,1.0,1.0,2.0,32.0,0.0,0.0,0.0,0.0,20.23,32.62831112321538,2.19060968716425,11.119415478763749,1,7742,training
-A-3329,disodium dioxomolybdenumbis(olate),InChI=1S/Mo.2Na.4O/q;2*+1;;;2*-1,TVXXNOYZHKPKGW-UHFFFAOYSA-N,[Na+].[Na+].[O-][Mo]([O-])(=O)=O,0.5020204465,0.0,1,G1,205.916,-8.610100000000001,1.373,7.0,4.0,0.0,7.0,0.0,32.0,0.0,0.0,0.0,0.0,80.25999999999999,88.59776630628264,-7.999999835000003e-08,92.8582023226588,1,7742,training
-A-3330,iron(3+) chloride sulfate,"InChI=1S/Cl.Fe.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/p-2",NGYBMUURDZXEEA-UHFFFAOYSA-L,[Cl].[Fe].[O-][S]([O-])(=O)=O,0.540234161,0.3788868648948534,8,G5,187.361,-0.6509999999999998,16.3276,7.0,4.0,0.0,7.0,0.0,47.0,0.0,0.0,0.0,0.0,80.25999999999999,57.754896076497786,-7.999999835000003e-08,94.8582023226588,1,7742,training
-A-3333,iron(+2) cation sulfate,"InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2",BAUYGSIQEAFULO-UHFFFAOYSA-L,[Fe++].[O-][S]([O-])(=O)=O,0.6313327107,0.37888686488651,8,G5,151.908,-1.3405,10.4746,6.0,4.0,0.0,6.0,0.0,38.0,0.0,0.0,0.0,0.0,80.25999999999999,45.60180282394836,0.0,90.7164928725825,1,7742,training
-A-3335,sodium 3-({3-methoxy-4-[(4-methoxyphenyl)diazenyl]phenyl}diazenyl)benzenesulfonate,"InChI=1S/C20H18N4O5S.Na/c1-28-17-9-6-14(7-10-17)21-24-19-11-8-16(13-20(19)29-2)23-22-15-4-3-5-18(12-15)30(25,26)27;/h3-13H,1-2H3,(H,25,26,27);/q;+1/p-1",JGUAUYIJLLJIQS-UHFFFAOYSA-M,[Na+].COc1ccc(cc1)N=Nc2ccc(cc2OC)N=Nc3cccc(c3)[S]([O-])(=O)=O,-0.8354591701,0.09187935,2,G3,448.43600000000015,2.442700000000001,108.7452,31.0,9.0,0.0,11.0,7.0,154.0,3.0,0.0,0.0,3.0,125.1,201.4381575411628,3.413328280896666e-06,1198.4470005138612,1,7742,training
-A-3342,"sodium (Z)-N-({3-[(4-amino-9,10-dioxo-3-sulfo-9,10-dihydroanthracen-1-yl)amino]-5-{[(Z)-(2-chloro-1-hydroxyethylidene)amino]methyl}-2,4,6-trimethylphenyl}methyl)-2-chloroethenecarboximidate","InChI=1S/C29H28Cl2N4O7S.Na/c1-13-18(11-33-22(36)9-30)14(2)27(15(3)19(13)12-34-23(37)10-31)35-20-8-21(43(40,41)42)26(32)25-24(20)28(38)16-6-4-5-7-17(16)29(25)39;/h4-8,35H,9-12,32H2,1-3H3,(H,33,36)(H,34,37)(H,40,41,42);/q;+1/p-1",HVDUMYBPGXAPLG-UHFFFAOYSA-M,[Na+].Cc1c(CNC(=O)CCl)c(C)c(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S]([O-])(=O)=O)c(C)c1CNC(=O)CCl,-1.0175519333,0.0,1,G1,669.519,0.3311600000000033,161.1936999999998,44.0,9.0,4.0,15.0,9.0,226.0,3.0,0.0,1.0,4.0,187.59,285.8382573709864,5.289988277885493e-06,1783.7523356946913,1,7742,training
-A-3344,3-methylbut-2-en-1-ol,"InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3",ASUAYTHWZCLXAN-UHFFFAOYSA-N,CC(C)=CCO,-0.128994642,0.0,1,G1,86.134,0.9449,26.51679999999999,6.0,1.0,1.0,1.0,1.0,36.0,0.0,0.0,0.0,0.0,20.23,38.30365020542773,3.1374298786373527,50.95878455585175,1,7742,training
-A-3345,calcium disulfamate,"InChI=1S/Ca.2H3NO3S/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2",RSIPQRDGPVEGLE-UHFFFAOYSA-L,[Ca++].N[S]([O-])(=O)=O.N[S]([O-])(=O)=O,0.4388612161999999,0.0,1,G1,232.252,-3.5702,33.5232,11.0,6.0,2.0,11.0,0.0,64.0,0.0,0.0,0.0,0.0,166.43999999999997,93.70371649755,-1.0666666593333335e-07,214.95740853719445,1,7742,training
-A-3346,"hexane-1,6-diamine",InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,NAQMVNRVTILPCV-UHFFFAOYSA-N,NCCCCCCN,0.7389034055,0.09804829725,2,G3,116.208,0.4642,36.57679999999999,8.0,2.0,2.0,2.0,5.0,50.0,0.0,0.0,0.0,0.0,52.04,51.243742993838026,2.53006045688352,31.509775004326936,1,7742,training
-A-3349,sodium hydrogen (2S)-2-aminobutanedioate,"InChI=1S/C4H7NO4.Na/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+1/p-1/t2-;/m0./s1",WTWSHHITWMVLBX-DKWTVANSSA-M,[Na+].N[C@@H](CC(O)=O)C([O-])=O,0.6099273323,0.0,1,G1,155.08499999999998,-5.457699999999998,25.2352,10.0,4.0,2.0,6.0,3.0,52.0,0.0,0.0,0.0,0.0,103.45,79.4988793952236,0.0,137.21928094887363,1,7742,training
-A-3352,manganese bis(dihydrogen phosphate),"InChI=1S/Mn.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-6",NAAXGLXYRDSIRS-UHFFFAOYSA-H,[Mn++].[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O,0.4103907799,0.0,1,G1,244.878,-5.6517,15.213,11.0,8.0,0.0,11.0,0.0,69.0,0.0,0.0,0.0,0.0,172.5,71.84038420130916,-1.0666666581111113e-07,124.40154658752398,1,7742,training
-A-3353,"1,1-dimethylpropyl hydroperoxide","InChI=1S/C5H12O2/c1-4-5(2,3)7-6/h6H,4H2,1-3H3",XRXANEMIFVRKLN-UHFFFAOYSA-N,CCC(C)(C)OO,-0.2165945745,0.0,1,G1,104.14899999999996,1.6646,28.083799999999982,7.0,2.0,1.0,2.0,2.0,44.0,0.0,0.0,0.0,0.0,29.46,44.03609378285718,3.360435142696057,44.041843979966416,1,7742,training
-A-3354,2-phenylethan-1-amine,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",BHHGXPLMPWCGHP-UHFFFAOYSA-N,NCCc1ccccc1,-0.2823811698,0.0,1,G1,121.18299999999996,1.1878,39.200400000000016,9.0,1.0,1.0,1.0,2.0,48.0,1.0,0.0,0.0,1.0,26.02,55.50117804530289,2.61489994009295,157.4784207656209,1,7742,training
-A-3357,"4-hydroxy-2,2,6,6-tetramethylpiperidinoxyl","InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3",UZFMOKQJFYMBGY-UHFFFAOYSA-N,CC1(C)CC(O)CC(C)(C)N1[O],0.5627035438,0.0,1,G1,172.248,1.3458,45.92430000000002,12.0,2.0,1.0,3.0,0.0,71.0,0.0,1.0,1.0,1.0,43.37,73.95529646354655,2.83552189030206,159.36734879116756,1,7742,training
-A-3358,sodium 4(or 5)-methyl-1H-benzotriazolide,"InChI=1S/C7H6N3.Na/c1-5-3-2-4-6-7(5)9-10-8-6;/h2-4H,1H3;/q-1;+1",REERYFLJRPUSHT-UHFFFAOYSA-N,[Na+].Cc1cccc2n[n-]nc12,0.6051674279,0.0,1,G1,155.136,-2.100579999999998,37.595000000000006,11.0,2.0,0.0,4.0,0.0,50.0,2.0,0.0,0.0,2.0,39.88,86.4767729080575,6.049999156666785e-07,355.2131727802347,1,7742,training
-A-3360,"oxolane-2,5-dione",InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2,RINCXYDBBGOEEQ-UHFFFAOYSA-N,O=C1CCC(=O)O1,-0.2016662739,0.0,1,G1,100.073,-0.15,20.332999999999995,7.0,3.0,0.0,3.0,0.0,38.0,0.0,1.0,1.0,1.0,43.370000000000005,40.26483564708455,2.5537050272065858,102.10331482049531,1,7742,training
-A-3364,calcium dipropanoate,"InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2",BCZXFFBUYPCTSJ-UHFFFAOYSA-L,[Ca++].CCC([O-])=O.CCC([O-])=O,-0.4769347221,0.33390312125,2,G3,186.21999999999997,-2.0881999999999987,36.35,11.0,4.0,0.0,5.0,2.0,60.0,0.0,0.0,0.0,0.0,80.25999999999999,95.59707245304556,-1.0666666563333336e-07,99.14991061829625,1,7742,training
-A-3365,"2,2-bis(hydroxymethyl)propane-1,3-diol","InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2",WXZMFSXDPGVJKK-UHFFFAOYSA-N,OCC(CO)(CO)CO,-0.3416163866,0.0678138150679256,3,G5,136.147,-2.058,30.77619999999999,9.0,4.0,4.0,4.0,4.0,56.0,0.0,0.0,0.0,0.0,80.92,53.37595449420002,3.824684203207495,51.84847143196431,1,7742,training
-A-3367,2-methylpropanoic anhydride,"InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3",LSACYLWPPQLVSM-UHFFFAOYSA-N,CC(C)C(=O)OC(=O)C(C)C,0.5917902317,0.0,1,G1,158.19699999999995,1.3682,40.775000000000006,11.0,3.0,0.0,3.0,2.0,64.0,0.0,0.0,0.0,0.0,43.370000000000005,66.73043525820019,3.8624101150224392,140.72010581370304,1,7742,training
-A-3369,sodium (2S)-5-oxopyrrolidine-2-carboxylate,"InChI=1S/C5H7NO3.Na/c7-4-2-1-3(6-4)5(8)9;/h3H,1-2H2,(H,6,7)(H,8,9);/q;+1/p-1/t3-;/m0./s1",CRPCXAMJWCDHFM-DFWYDOINSA-M,[Na+].[O-]C(=O)[C@@H]1CCC(=O)N1,0.6082046329,0.0,1,G1,151.097,-4.981099999999998,26.171699999999998,10.0,3.0,1.0,5.0,1.0,50.0,0.0,1.0,1.0,1.0,69.22999999999999,80.2737280904903,8.099998654500228e-07,158.97205302419658,1,7742,training
-A-3370,"disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate","InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2",SGHZXLIDFTYFHQ-UHFFFAOYSA-L,[Na+].[Na+].CCN(Cc1cccc(c1)[S]([O-])(=O)=O)c2ccc(cc2)[C+](c3ccc(cc3)N(CC)Cc4cccc(c4)[S]([O-])(=O)=O)c5ccccc5[S]([O-])(=O)=O,-0.1131580367,0.0,1,G1,792.8650000000005,-0.5209099999999911,190.09659999999957,53.0,11.0,0.0,16.0,14.0,266.0,5.0,0.0,0.0,5.0,178.07999999999998,355.44674936048176,3.7812433303456104e-06,2213.190730516389,1,7742,training
-A-3373,"tripotassium 2-hydroxypropane-1,2,3-tricarboxylate","InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3",QEEAPRPFLLJWCF-UHFFFAOYSA-K,[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,0.2961937852,0.20252404835,2,G3,306.39300000000003,-14.240600000000002,29.204799999999995,16.0,7.0,1.0,10.0,5.0,74.0,0.0,0.0,0.0,0.0,140.62,218.9931569948156,-2.399999741500029e-07,238.5067183824432,1,7742,training
-A-3374,"1,4-bis({3-[2-(2-hydroxyethoxy)ethoxy]propyl}amino)-9,10-dihydroanthracene-9,10-dione","InChI=1S/C28H38N2O8/c31-11-15-37-19-17-35-13-3-9-29-23-7-8-24(30-10-4-14-36-18-20-38-16-12-32)26-25(23)27(33)21-5-1-2-6-22(21)28(26)34/h1-2,5-8,29-32H,3-4,9-20H2",FRFQXYOWMSJIJR-UHFFFAOYSA-N,OCCOCCOCCCNc1ccc(NCCCOCCOCCO)c2C(=O)c3ccccc3C(=O)c12,0.0571886956,0.10901466305,2,G3,530.6180000000004,2.116999999999999,143.4099999999999,38.0,10.0,4.0,10.0,20.0,208.0,2.0,0.0,1.0,3.0,135.58,222.78715699210068,1.5956925264360755,949.9083655277406,1,7742,training
-A-3375,acetic acid,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",QTBSBXVTEAMEQO-UHFFFAOYSA-N,CC(O)=O,1.0017178079,0.10989109605,2,G3,60.05200000000001,0.0908999999999999,13.3098,4.0,1.0,1.0,2.0,0.0,24.0,0.0,0.0,0.0,0.0,37.3,24.05994899446593,2.8030394876740514,27.019550008653876,1,7742,training
-A-3376,2-oxopentanedioic acid,"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",KPGXRSRHYNQIFN-UHFFFAOYSA-N,OC(=O)CCC(=O)C(O)=O,0.6148800726,0.0,1,G1,146.098,-0.4950999999999999,29.512599999999992,10.0,3.0,2.0,5.0,4.0,56.0,0.0,0.0,0.0,0.0,91.67,56.272053289939294,3.604156821528498,170.87712379549453,1,7742,training
-A-3377,disodium 3-[(3-sulfonatopropyl)disulfanyl]propane-1-sulfonate,"InChI=1S/C6H14O6S4.2Na/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12;;/h1-6H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2",WIYCQLLGDNXIBA-UHFFFAOYSA-L,[Na+].[Na+].[O-][S](=O)(=O)CCCSSCCC[S]([O-])(=O)=O,0.2286526355,0.0,1,G1,354.4040000000001,-5.753599999999996,63.27840000000003,18.0,8.0,0.0,12.0,9.0,98.0,0.0,0.0,0.0,0.0,114.39999999999998,160.2942150023979,-1.1249996070001402e-06,342.88159103902024,1,7742,training
-A-3379,2-methylprop-2-enal,"InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3",STNJBCKSHOAVAJ-UHFFFAOYSA-N,CC(=C)C=O,-0.0675110058,0.0507715266596918,4,G5,70.09100000000001,0.7614000000000001,20.877999999999997,5.0,1.0,0.0,1.0,1.0,28.0,0.0,0.0,0.0,0.0,17.07,31.30599643887889,3.204805417886435,54.66829050039844,1,7742,training
-A-3380,2-methylpropanal,"InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3",AMIMRNSIRUDHCM-UHFFFAOYSA-N,CC(C)C=O,-0.0798261768,0.0856130884,2,G3,72.107,0.8412999999999999,20.901999999999997,5.0,1.0,0.0,1.0,1.0,30.0,0.0,0.0,0.0,0.0,17.07,31.995599471063137,2.825749368745867,30.62919048309069,1,7742,training
-A-3389,2-[1-(carboxymethyl)cyclohexyl]acetic acid,"InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)",YQPCHPBGAALCRT-UHFFFAOYSA-N,OC(=O)CC1(CCCCC1)CC(O)=O,-1.4722340504,0.2156877530818167,3,G5,200.234,1.8863,50.02360000000003,14.0,2.0,2.0,4.0,4.0,80.0,0.0,1.0,1.0,1.0,74.6,82.92941060834939,2.6568768463463908,210.27649744866903,1,7742,training
-A-3391,(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoic acid,"InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1",PNMUAGGSDZXTHX-BYPYZUCNSA-N,NC(=O)CC[C@H](NC(=O)C[NH3+])C([O-])=O,-0.194310278,0.0,1,G1,203.198,-4.271499999999999,43.12120000000001,14.0,4.0,3.0,7.0,6.0,80.0,0.0,0.0,0.0,0.0,139.96,80.43734734416999,4.089939314856037,241.08940644097603,1,7742,training
-A-3397,benzaldehyde,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,HUMNYLRZRPPJDN-UHFFFAOYSA-N,O=Cc1ccccc1,-1.2095723109,0.1662630255952807,3,G5,106.12399999999997,1.4991,31.829499999999992,8.0,1.0,0.0,1.0,1.0,40.0,1.0,0.0,0.0,1.0,17.07,47.95786733393734,2.991046914684621,167.00151696675914,1,7742,training
-A-3398,2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane,"InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3",WFUGQJXVXHBTEM-UHFFFAOYSA-N,CCC(C)(OO)OOC(C)(CC)OO,-1.5077732457,0.0,1,G1,210.22599999999997,2.1662,46.98960000000001,14.0,6.0,2.0,6.0,7.0,86.0,0.0,0.0,0.0,0.0,77.38000000000001,83.12438019824026,4.13703891526259,133.91049395640275,1,7742,training
-A-3399,2-(methylamino)-1-phenylpropan-1-ol,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1",KWGRBVOPPLSCSI-WCBMZHEXSA-N,CN[C@@H](C)[C@@H](O)c1ccccc1,-1.4051913165,0.0,1,G1,165.236,1.3279,49.92350000000003,12.0,2.0,2.0,2.0,3.0,66.0,1.0,0.0,0.0,1.0,32.26,73.23526751288745,2.7110407232330616,222.5400055614587,1,7742,training
-A-3401,ethyl 2-methylpropanoate,"InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3",WDAXFOBOLVPGLV-UHFFFAOYSA-N,CCOC(=O)C(C)C,-1.2554968887,0.0,1,G1,116.15999999999998,1.2055,31.470999999999982,8.0,2.0,0.0,2.0,2.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936323,3.329150037184473,76.59772060569361,1,7742,training
-A-3403,"1,3-dihydro-2-benzofuran-1,3-dione",InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,LGRFSURHDFAFJT-UHFFFAOYSA-N,O=C1OC(=O)c2ccccc12,-1.3644249332,0.1828624098814527,4,G5,148.11699999999996,0.9972,36.18800000000001,11.0,3.0,0.0,3.0,0.0,54.0,1.0,0.0,1.0,2.0,43.370000000000005,62.59204562435536,2.6946772551637395,307.9453367067098,1,7742,training
-A-3407,quinoline,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,SMWDFEZZVXVKRB-UHFFFAOYSA-N,c1ccc2ncccc2c1,-1.325093551,0.0134360731999999,2,G3,129.16199999999998,2.2348,41.743000000000016,10.0,1.0,0.0,1.0,0.0,48.0,2.0,0.0,0.0,2.0,12.89,59.33271563217868,2.888051601657992,275.7051383449476,1,7742,training
-A-3409,1-phenylethan-1-one; 2-phenylpropan-2-ol; phenol,"InChI=1S/C9H12O.C8H8O.C6H6O/c1-9(2,10)8-6-4-3-5-7-8;1-7(9)8-5-3-2-4-6-8;7-6-4-2-1-3-5-6/h3-7,10H,1-2H3;2-6H,1H3;1-5,7H",UJAOROLGXQHBAO-UHFFFAOYSA-N,CC(=O)c1ccccc1.CC(C)(O)c2ccccc2.Oc3ccccc3,-1.7593061432,0.0,1,G1,350.458,5.195400000000007,106.24010000000004,26.0,3.0,2.0,3.0,2.0,136.0,3.0,0.0,0.0,3.0,57.53,155.1319540151023,1.9796826460488242e-07,745.7210729666547,1,7742,training
-A-3410,"disodium 1-amino-4-(4-amino-9,10-dioxo-3-sulfonato-9,10-dihydroanthracen-1-yl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C28H16N2O10S2.2Na/c29-23-17(41(35,36)37)9-15(19-21(23)27(33)13-7-3-1-5-11(13)25(19)31)16-10-18(42(38,39)40)24(30)22-20(16)26(32)12-6-2-4-8-14(12)28(22)34;;/h1-10H,29-30H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2",OKHQKAVALRCESS-UHFFFAOYSA-L,[Na+].[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1[S]([O-])(=O)=O)c4cc(c(N)c5C(=O)c6ccccc6C(=O)c45)[S]([O-])(=O)=O,-2.0301800533,0.0,1,G1,648.5380000000004,-4.114999999999994,143.24319999999992,44.0,12.0,2.0,16.0,3.0,210.0,4.0,0.0,2.0,6.0,234.72,293.46073294792274,2.208998047386783e-06,2089.877514619316,1,7742,training
-A-3411,1-ethylpiperidine,"InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3",HTLZVHNRZJPSMI-UHFFFAOYSA-N,CCN1CCCCC1,-1.2757105223,0.0,1,G1,113.204,1.4922,35.96499999999999,8.0,1.0,0.0,1.0,1.0,48.0,0.0,1.0,1.0,1.0,3.24,51.68290623088334,2.125016255414672,55.4071655715584,1,7742,training
-A-3412,2-amino-5-methylbenzene-1-sulfonic acid,"InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",LTPSRQRIPCVMKQ-UHFFFAOYSA-N,Cc1ccc(N)c(c1)[S](O)(=O)=O,-1.4942009905000002,0.0378995047499999,2,G3,187.22,0.82392,45.40600000000001,12.0,3.0,2.0,5.0,1.0,66.0,1.0,0.0,0.0,1.0,80.39,70.7648719409469,3.4344939089006497,397.1125573446092,1,7742,training
-A-3414,"bis(2-phenyl-4,5-dihydro-1H-imidazole); benzene-1,2,4,5-tetracarboxylic acid","InChI=1S/C10H6O8.2C9H10N2/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;2*1-2-4-8(5-3-1)9-10-6-7-11-9/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*1-5H,6-7H2,(H,10,11)",XSMMIZPIWZYHNL-UHFFFAOYSA-N,OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O.C2CN=C(N2)c3ccccc3.C4CN=C(N4)c5ccccc5,-1.9594675236,0.0,1,G1,546.5360000000003,2.5522,145.97659999999982,40.0,8.0,6.0,12.0,6.0,206.0,3.0,0.0,2.0,5.0,197.98,227.9084054234865,1.7280564021500238e-07,1296.141091029081,1,7742,training
-A-3420,bis(hydroxyazanium) sulfate,"InChI=1S/2H4NO.H2O4S/c2*1-2;1-5(2,3)4/h2*2H,1H3;(H2,1,2,3,4)/q2*+1;/p-2",VGYYSIDKAKXZEE-UHFFFAOYSA-L,[NH3+]O.[NH3+]O.[O-][S]([O-])(=O)=O,0.553426318,0.0,1,G1,164.13899999999998,-4.103,19.82380000000001,9.0,6.0,4.0,9.0,0.0,60.0,0.0,0.0,0.0,0.0,176.0,51.19417075615947,-7.714285649961735e-08,94.22626787690945,1,7742,training
-A-3423,potassium pentahydrogen diphosphate,"InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;",GNSKLFRGEWLPPA-UHFFFAOYSA-N,[K+].O[P](O)(O)=O,0.6286564425,0.0,1,G1,137.09199999999998,-3.9246,14.2629,6.0,1.0,3.0,6.0,0.0,32.0,0.0,0.0,0.0,0.0,77.75999999999999,77.22918553985866,0.0,53.68367439558379,1,7742,training
-A-3430,potassium (2S)-4-carboxy-2-tetradecanamidobutanoate,"InChI=1S/C19H35NO5.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)20-16(19(24)25)14-15-18(22)23;/h16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25);/q;+1/p-1/t16-;/m0./s1",KYLDDUZJZSKJER-NTISSMGPSA-M,[K+].CCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C([O-])=O,-0.8308225768999999,0.0,1,G1,395.5810000000001,-0.2089999999999968,94.88550000000006,26.0,4.0,2.0,7.0,17.0,146.0,0.0,0.0,0.0,0.0,106.53,199.85366977046243,0.0,390.12576954565,1,7742,training
-A-3432,"1,3-bis(acetyloxy)propan-2-yl acetate","InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3",URAYPUMNDPQOKB-UHFFFAOYSA-N,CC(=O)OCC(COC(C)=O)OC(C)=O,-0.5754367043,0.04541032059438,3,G5,218.205,0.0442999999999997,48.82000000000003,15.0,6.0,0.0,6.0,5.0,86.0,0.0,0.0,0.0,0.0,78.9,87.48398993165436,3.9922055468289934,228.9871242601569,1,7742,training
-A-3434,hexyl D-glucoside,"InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12?/m1/s1",JVAZJLFFSJARQM-OZRWLHRGSA-N,CCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,-0.6586987459,0.0,1,G1,264.318,-0.6168000000000002,63.86120000000006,18.0,6.0,4.0,6.0,7.0,108.0,0.0,1.0,1.0,1.0,99.38,107.1518086004608,2.345649402235044,222.61317499160344,1,7742,training
-A-3435,"2-hydroxypropane-1,2,3-tricarboxylic acid","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",KRKNYBCHXYNGOX-UHFFFAOYSA-N,OC(=O)CC(O)(CC(O)=O)C(O)=O,0.4768431239,0.0818645047463675,5,G5,192.123,-1.2485,37.09119999999999,13.0,4.0,4.0,7.0,5.0,74.0,0.0,0.0,0.0,0.0,132.13000000000002,72.22546290872793,4.619312134964085,227.36732222044088,1,7742,training
-A-3439,"sodium dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate","InChI=1S/C6H8O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+1/p-1",HWPKGOGLCKPRLZ-UHFFFAOYSA-M,[Na+].OC(=O)CC(O)(CC(O)=O)C([O-])=O,0.4252480461999999,0.3127705436,2,G3,214.105,-5.579199999999998,34.462399999999995,14.0,5.0,3.0,8.0,5.0,74.0,0.0,0.0,0.0,0.0,134.96,100.63886253143993,0.0,232.56457479341316,1,7742,training
-A-3441,"disodium 1-amino-4-[[4-[(2-bromo-1-oxoallyl)amino]-2-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate","InChI=1S/C23H16BrN3O9S2.2Na/c1-10(24)23(30)26-11-6-7-14(16(8-11)37(31,32)33)27-15-9-17(38(34,35)36)20(25)19-18(15)21(28)12-4-2-3-5-13(12)22(19)29;;/h2-9,27H,1,25H2,(H,26,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2",BCENAVMKNRCXMQ-UHFFFAOYSA-L,[Na+].[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(NC(=O)C(Br)=C)cc4[S]([O-])(=O)=O)cc1[S]([O-])(=O)=O,-1.0618038915,0.0,1,G1,666.3950000000002,-3.5488999999999944,136.50919999999996,40.0,11.0,3.0,17.0,6.0,196.0,3.0,0.0,1.0,4.0,215.69,280.5506681534012,2.8016641783106337e-06,1829.1264459464423,1,7742,training
-A-3442,"disodium 4,4'-bis[[4-anilino-6-[(2-carbamoylethyl)(2-hydroxyethyl)amino]-1,3,5,-triazin-2-yl]amino]stilbene-2,2'-disulphonate","InChI=1S/C42H46N14O10S2.2Na/c43-35(59)17-19-55(21-23-57)41-51-37(45-29-7-3-1-4-8-29)49-39(53-41)47-31-15-13-27(33(25-31)67(61,62)63)11-12-28-14-16-32(26-34(28)68(64,65)66)48-40-50-38(46-30-9-5-2-6-10-30)52-42(54-40)56(22-24-58)20-18-36(44)60;;/h1-16,25-26,57-58H,17-24H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;/q;2*+1/p-2/b12-11+;;",KXZDXBWYWMOFCR-YHPRVSEPSA-L,[Na+].[Na+].NC(=O)CCN(CCO)c1nc(Nc2ccccc2)nc(Nc3ccc(\C=C\c4ccc(Nc5nc(Nc6ccccc6)nc(n5)N(CCO)CCC(N)=O)cc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)n1,-1.2475609958,0.0,1,G1,1015.0159999999996,-3.634199999999991,249.62759999999963,70.0,22.0,8.0,28.0,24.0,356.0,6.0,0.0,0.0,6.0,372.98,446.11894481492,5.32898390099562e-06,2803.6392051616785,1,7742,training
-A-3445,"2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide","InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)",SNPLKNRPJHDVJA-UHFFFAOYSA-N,CC(C)(CO)C(O)C(=O)NCCCO,0.4376764540999999,0.0,1,G1,205.254,-1.1355999999999995,51.58610000000003,14.0,4.0,4.0,5.0,6.0,84.0,0.0,0.0,0.0,0.0,89.79,83.75287348324227,3.9888789246223633,181.6507676913201,1,7742,training
-A-3446,"(2R,3R)-2,3-dihydroxybutanedioic acid","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",FEWJPZIEWOKRBE-UHFFFAOYSA-N,OC(C(O)C(O)=O)C(O)=O,0.5718478438,0.6828326824619204,10,G4,150.08599999999998,-2.1226,27.2852,10.0,4.0,4.0,6.0,3.0,58.0,0.0,0.0,0.0,0.0,115.06,55.33405657989094,4.069511908932011,133.82680599646994,1,7742,training
-A-3447,[(bis{6-[bis(phosphonomethyl)amino]hexyl}amino)methyl]phosphonic acid,"InChI=1S/C17H44N3O15P5/c21-36(22,23)13-18(9-5-1-3-7-11-19(14-37(24,25)26)15-38(27,28)29)10-6-2-4-8-12-20(16-39(30,31)32)17-40(33,34)35/h1-17H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)",YWMWZKYVGNWJPU-UHFFFAOYSA-N,O[P](O)(=O)CN(CCCCCCN(C[P](O)(O)=O)C[P](O)(O)=O)CCCCCCN(C[P](O)(O)=O)C[P](O)(O)=O,-0.0877655775,0.0,1,G1,685.4150000000006,0.6891999999999994,146.47649999999993,40.0,8.0,10.0,23.0,24.0,242.0,0.0,0.0,0.0,0.0,297.37,233.1148654724848,4.520195677576641,846.1073506269357,1,7742,training
-A-3448,potassium hydrogen tartarate,"InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1/t1-,2-;/m1./s1",KYKNRZGSIGMXFH-ZVGUSBNCSA-M,[K+].O[C@H]([C@@H](O)C([O-])=O)C(O)=O,0.4736237943999999,0.753304129189195,8,G4,188.176,-6.453299999999998,24.656399999999994,11.0,5.0,3.0,7.0,3.0,58.0,0.0,0.0,0.0,0.0,117.89,104.25662127525356,0.0,138.66127285260657,1,7742,training
-A-3452,dimethyl 2-acetylsuccinate,"InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3",XREKLQOUFWBSFH-UHFFFAOYSA-N,COC(=O)CC(C(C)=O)C(=O)OC,-0.5248348408,0.0,1,G1,188.179,-0.0723000000000002,42.820000000000014,13.0,5.0,0.0,5.0,4.0,74.0,0.0,0.0,0.0,0.0,69.67,76.00550258775085,4.351205679620966,220.5742758960129,1,7742,training
-A-3453,palladium(2+) ion tetraamine dihydrogen carbonate,"InChI=1S/2CH2O3.4H3N.Pd/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);4*1H3;/q;;;;;;+2/p-2",QYYPTZGPXKUKRM-UHFFFAOYSA-L,N.N.N.N.[Pd++].OC([O-])=O.OC([O-])=O,-0.7223996879000001,0.0,1,G1,296.576,-1.5791000000000004,36.13800000000001,13.0,8.0,6.0,11.0,0.0,88.0,0.0,0.0,0.0,0.0,260.72,87.93227124548496,-7.999999970370371e-09,80.63504134881501,1,7742,training
-A-3459,2-{[4-(oxiran-2-ylmethoxy)butoxy]methyl}oxirane,"InChI=1S/C10H18O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h9-10H,1-8H2",SHKUUQIDMUMQQK-UHFFFAOYSA-N,C(CCOCC1CO1)COCC2CO2,-0.5608137387,0.0,1,G1,202.24999999999997,0.5973999999999999,50.35200000000005,14.0,4.0,0.0,4.0,9.0,82.0,0.0,2.0,2.0,2.0,43.52,84.46624866836808,1.2537346469992094,136.20098801185608,1,7742,training
-A-3460,palladium(2+) dichloride,InChI=1S/2ClH.Pd/h2*1H;/q;;+2/p-2,PIBWKRNGBLPSSY-UHFFFAOYSA-L,[Cl-].[Cl-].[Pd++],-0.5036976261,0.5698848727000001,2,G2,177.32600000000002,-5.9945,0.0,3.0,0.0,0.0,3.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,45.453930550074055,-0.0,2.754887502163468,1,7742,training
-A-3462,beta-alanine,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",UCMIRNVEIXFBKS-UHFFFAOYSA-N,NCCC(O)=O,0.7865480445999999,0.0,1,G1,89.09399999999998,-0.5802,21.307199999999995,6.0,2.0,2.0,3.0,2.0,36.0,0.0,0.0,0.0,0.0,63.32,35.76478180587526,2.831257109931365,52.75488750216347,1,7742,training
-A-3464,2-(sec-butylamino)ethanol,"InChI=1S/C6H15NO/c1-3-6(2)7-4-5-8/h6-8H,3-5H2,1-2H3",YTVUVYDVQNALCM-UHFFFAOYSA-N,CCC(C)NCCO,0.6667009336999999,0.0,1,G1,117.192,0.3667999999999998,34.84149999999999,8.0,2.0,2.0,2.0,4.0,50.0,0.0,0.0,0.0,0.0,32.26,50.90805753561664,2.862065598305084,47.79319390447951,1,7742,training
-A-3467,"bis(2-hydroxypropane-1,2,3-tricarboxylic acid); tris(piperazine)","InChI=1S/C6H8O7.C4H10N2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-6-4-3-5-1/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5-6H,1-4H2",SWDXALWLRYIJHK-UHFFFAOYSA-N,OC(=O)CC(O)(CC(O)=O)C(O)=O.C1CNCCN1,0.2879414183,0.0,1,G1,278.261,-2.0692999999999966,62.830600000000025,19.0,6.0,6.0,9.0,5.0,110.0,0.0,1.0,1.0,1.0,156.19000000000003,108.78495573353048,4.430769031142762e-07,300.3300823478244,1,7742,training
-A-3472,ethyl 3-ethoxypropanoate,"InChI=1S/C7H14O3/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3",BHXIWUJLHYHGSJ-UHFFFAOYSA-N,CCOCCC(=O)OCC,-0.4317085178,0.0055542589,2,G3,146.18599999999998,0.9761,37.743,10.0,3.0,0.0,3.0,5.0,60.0,0.0,0.0,0.0,0.0,35.53,61.31751627326671,3.052375189045708,90.85200900961468,1,7742,training
-A-3473,N-methylcyclohexanamine,"InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3",XTUVJUMINZSXGF-UHFFFAOYSA-N,CNC1CCCCC1,-0.3214680129,0.0,1,G1,113.204,1.5385,35.9327,8.0,1.0,1.0,1.0,1.0,48.0,0.0,1.0,1.0,1.0,12.03,51.47293474428801,2.125016255414672,55.4071655715584,1,7742,training
-A-3475,methyl cyanoacetate,"InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3",ANGDWNBGPBMQHW-UHFFFAOYSA-N,COC(=O)CC#N,-0.2636316857,0.1691913515,2,G3,99.089,0.0730799999999999,22.24599999999999,7.0,3.0,0.0,3.0,1.0,38.0,0.0,0.0,0.0,0.0,50.09,41.50172438203874,3.2293841613651484,102.7476472676892,1,7742,training
-A-3476,sodium 2-hydroxyethanesulfonate,"InChI=1S/C2H6O4S.Na/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);/q;+1/p-1",LADXKQRVAFSPTR-UHFFFAOYSA-M,[Na+].OCC[S]([O-])(=O)=O,0.5569422141,0.0,1,G1,148.11499999999998,-4.472099999999998,21.649999999999995,8.0,4.0,1.0,6.0,2.0,44.0,0.0,0.0,0.0,0.0,77.43,69.94046252717473,0.0,126.97373660251156,1,7742,training
-A-3477,"N,N,N-triethylethanaminium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate","InChI=1S/C8HF17O3S.C8H20N/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-5-9(6-2,7-3)8-4/h(H,26,27,28);5-8H2,1-4H3/q;+1/p-1",JHDXAQHGAJXNBY-UHFFFAOYSA-M,CC[N+](CC)(CC)CC.[O-][S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,-0.0721808988,0.0,1,G1,629.3730000000002,6.381300000000005,92.80560000000004,38.0,3.0,0.0,22.0,11.0,232.0,0.0,0.0,0.0,0.0,57.2,203.6317569138932,0.0,877.8743252952659,1,7742,training
-A-3480,disodium (Z)-1-(octadec-9-enyl) 2-sulphonatosuccinate,"InChI=1S/C22H40O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22(25)20(19-21(23)24)30(26,27)28;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,26,27,28);;/q;2*+1/p-2/b10-9+;;",IUCZYYMCWMKCMD-TTWKNDKESA-L,[Na+].[Na+].CCCCCCCC/C=C/CCCCCCCCOC(=O)C(CC([O-])=O)[S]([O-])(=O)=O,-0.962426912,0.0,1,G1,492.5860000000003,-2.3710999999999918,113.52020000000007,32.0,7.0,0.0,10.0,20.0,176.0,0.0,0.0,0.0,0.0,123.63,238.39969083522905,-4.204994880418988e-06,595.0867506222501,1,7742,training
-A-3481,ethyl 2-cyanoacetate,"InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3",ZIUSEGSNTOUIPT-UHFFFAOYSA-N,CCOC(=O)CC#N,-0.3276124069,0.2094955880941498,3,G5,113.116,0.46318,26.86299999999999,8.0,3.0,0.0,3.0,2.0,44.0,0.0,0.0,0.0,0.0,50.09,47.866666496435336,3.225685725828485,114.0873023894918,1,7742,training
-A-3482,"4-[4-[[2,5-dimethoxy-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid, sodium salt","InChI=1S/C20H22N4O12S3.2Na/c1-12-19(20(25)24(23-12)13-4-6-14(7-5-13)38(28,29)30)22-21-15-10-17(35-3)18(11-16(15)34-2)37(26,27)9-8-36-39(31,32)33;;/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2",JDPMQBDNRSLOKS-UHFFFAOYSA-L,[Na+].[Na+].COc1cc(c(OC)cc1N=NC2C(=NN(C2=O)c3ccc(cc3)[S]([O-])(=O)=O)C)[S](=O)(=O)CCO[S]([O-])(=O)=O,-0.0898430335,0.0,1,G1,650.5770000000002,-5.258599999999991,130.55219999999997,41.0,15.0,0.0,21.0,11.0,212.0,2.0,0.0,1.0,3.0,233.61999999999995,279.8949044199063,4.202495073343547e-06,1663.48748256056,1,7742,training
-A-3483,"disodium hydrogen 2-hydroxypropane-1,2,3-tricarboxylate","InChI=1S/C6H8O7.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;2*+1/p-2",CEYULKASIQJZGP-UHFFFAOYSA-L,[Na+].[Na+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O,0.3454130072,0.0,1,G1,236.08699999999996,-9.9099,31.833599999999997,15.0,6.0,2.0,9.0,5.0,74.0,0.0,0.0,0.0,0.0,137.79,129.0522621541519,-7.199998836750194e-07,235.86496481873445,1,7742,training
-A-3487,2-methylpentanedinitrile,"InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3",FPPLREPCQJZDAQ-UHFFFAOYSA-N,CC(CCC#N)C#N,-0.3155007402,0.0,1,G1,108.144,1.44986,29.623999999999988,8.0,2.0,0.0,2.0,2.0,42.0,0.0,0.0,0.0,0.0,47.58,49.34912096275001,3.1795221167790872,126.44441158953074,1,7742,training
-A-3488,1-butoxypropan-2-ol,"InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3",RWNUSVWFHDHRCJ-UHFFFAOYSA-N,CCCCOCC(C)O,-0.4052379668,0.0,1,G1,132.203,1.1839,37.4078,9.0,2.0,1.0,2.0,5.0,56.0,0.0,0.0,0.0,0.0,29.46,56.83668269591209,2.746690906857495,52.87784055857758,1,7742,training
-A-3492,sodium [(2-methylpropoxy)methanethioyl]sulfanide,"InChI=1S/C5H10OS2.Na/c1-3-4(2)6-5(7)8;/h4H,3H2,1-2H3,(H,7,8);/q;+1",LRHOHFCSKBRDFH-UHFFFAOYSA-N,[Na+].CCC(C)OC(S)=S,0.4688768793,0.0,1,G1,173.258,-0.9797999999999998,42.422000000000025,9.0,2.0,1.0,4.0,2.0,48.0,0.0,0.0,0.0,0.0,9.23,89.2398112482414,0.0,87.02718014856455,1,7742,training
-A-3495,3-(2-hydroxyethyl)-p-phenylenediammonium sulphate,"InChI=1S/C8H12N2O.H2O4S/c1-5(11)7-4-6(9)2-3-8(7)10;1-5(2,3)4/h2-5,11H,9-10H2,1H3;(H2,1,2,3,4)/p-2",PYHIZOBOFKBJLD-UHFFFAOYSA-L,CC(O)c1cc(N)ccc1N.[O-][S]([O-])(=O)=O,-0.6856367901,0.0,1,G1,248.26,-0.4336999999999997,56.375200000000014,16.0,7.0,3.0,8.0,1.0,92.0,1.0,0.0,0.0,1.0,152.53,93.27300728633548,3.845454411709097e-07,435.7419338957232,1,7742,training
-A-3497,cadmium dinitrate,"InChI=1S/Cd.2HNO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;",IZIPRBSCGMISKX-UHFFFAOYSA-N,[Cd++].O[N+]([O-])=O.O[N+]([O-])=O,0.3276361318,0.0,1,G1,238.436,-0.6979,17.561800000000005,9.0,4.0,2.0,9.0,0.0,48.0,0.0,0.0,0.0,0.0,126.74,68.46518758887134,-7.199999951999999e-08,69.05865002596163,1,7742,training
-A-3498,sodium (ethoxymethanethioyl)sulfanide,"InChI=1S/C3H6OS2.Na/c1-2-4-3(5)6;/h2H2,1H3,(H,5,6);/q;+1/p-1",RZFBEFUNINJXRQ-UHFFFAOYSA-M,[Na+].CCOC([S-])=S,0.5443381649,0.0063559827499999,2,G3,144.196,-2.1412999999999998,31.588999999999995,7.0,3.0,0.0,4.0,1.0,36.0,0.0,0.0,0.0,0.0,9.23,76.50992701944818,0.0,56.89659695223976,1,7742,training
-A-3500,"octane-1,8-diamine",InChI=1S/C8H20N2.2ClH/c9-7-5-3-1-2-4-6-8-10;;/h1-10H2;2*1H,ZFLWZOGXFQNIMT-UHFFFAOYSA-N,[Cl-].[Cl-].[NH3+]CCCCCCCC[NH3+],0.3621421768,0.0303489201999999,2,G3,217.18399999999997,-6.181200000000002,43.2122,12.0,0.0,2.0,4.0,7.0,78.0,0.0,0.0,0.0,0.0,55.28,88.2798137277301,-4.049999358750106e-07,55.01955000865387,1,7742,training
-A-3502,"hexane-1,6-diol","InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2",XXMIOPMDWAUFGU-UHFFFAOYSA-N,OCCCCCCO,1.6264407184,0.0,1,G1,118.176,0.5313999999999999,32.63959999999998,8.0,2.0,2.0,2.0,5.0,50.0,0.0,0.0,0.0,0.0,40.46,50.15242910420461,2.53006045688352,31.509775004326936,1,7742,training
-A-3503,2-(dimethylamino)ethyl 2-methylprop-2-enoate,"InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3",JKNCOURZONDCGV-UHFFFAOYSA-N,CN(C)CCOC(=O)C(C)=C,0.5024815492,0.1505149978,2,G3,157.21299999999997,0.6672999999999998,44.32700000000001,11.0,3.0,0.0,3.0,4.0,64.0,0.0,0.0,0.0,0.0,29.54,67.63914379617556,3.3972180387789788,152.1710478569335,1,7742,training
-A-3504,"disodium 2,3-dihydroxybutanedioate","InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2",HELHAJAZNSDZJO-UHFFFAOYSA-L,[Na+].[Na+].OC(C(O)C([O-])=O)C([O-])=O,0.4110563572999999,0.0,1,G1,194.04999999999995,-10.784,22.0276,12.0,6.0,2.0,8.0,3.0,58.0,0.0,0.0,0.0,0.0,120.72,112.16085582531488,-4.049999586000043e-07,141.6270750562502,1,7742,training
-A-3505,triethyl phosphate,"InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3",DQWPFSLDHJDLRL-UHFFFAOYSA-N,CCO[P](=O)(OCC)OCC,0.4385265234,0.0,1,G1,182.156,2.204,42.48450000000001,11.0,4.0,0.0,5.0,6.0,68.0,0.0,0.0,0.0,0.0,44.760000000000005,67.4542079628083,3.908471949775869,112.769535289866,1,7742,training
-A-3506,5-oxo-DL-proline,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",ODHCTXKNWHHXJC-UHFFFAOYSA-N,OC(=O)C1CCC(=O)N1,-0.4042589172,0.4856294586,2,G3,129.115,-0.6504000000000001,28.800499999999992,9.0,2.0,2.0,4.0,1.0,50.0,0.0,1.0,1.0,1.0,66.39999999999999,51.86032846777834,2.4808965270174173,154.28209708830377,1,7742,training
-A-3508,butyraldehyde,"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",ZTQSAGDEMFDKMZ-UHFFFAOYSA-N,CCCC=O,-0.1590074228,0.0761537113999999,2,G3,72.107,0.9854,20.971999999999998,5.0,1.0,0.0,1.0,2.0,30.0,0.0,0.0,0.0,0.0,17.07,31.99559947106314,2.4017152226171965,24.82892142331044,1,7742,training
-A-3514,phenyl acetate,"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",IPBVNPXQWQGGJP-UHFFFAOYSA-N,CC(=O)Oc1ccccc1,-1.3735951622999998,0.0,1,G1,136.14999999999998,1.6119,37.75100000000001,10.0,2.0,0.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,26.3,59.43635467784082,2.6742416022951265,215.9590174505521,1,7742,training
-A-3515,chloroethane,"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",HRYZWHHZPQKTII-UHFFFAOYSA-N,CCCl,-1.0507488092,0.0,1,G1,64.515,1.2451,16.394000000000002,3.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,25.407459369107837,1.6329931618554523,2.754887502163468,1,7742,training
-A-3517,"trisodium 4-amino-5-hydroxy-3-[(E)-2-{4-[(E)-2-[2-oxo-1-(phenylcarbamoyl)propyl]diazen-1-yl]phenyl}diazen-1-yl]-6-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C36H28N8O12S3.3Na/c1-19(45)32(36(47)38-21-7-3-2-4-8-21)42-39-22-11-13-23(14-12-22)40-43-33-28(58(51,52)53)17-20-18-29(59(54,55)56)34(35(46)30(20)31(33)37)44-41-26-15-16-27(57(48,49)50)25-10-6-5-9-24(25)26;;;/h2-18,32,41H,37H2,1H3,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b42-39?,43-40?,44-34+;;;",ZZXARQYSWIVLGM-ICCBSFAUSA-K,[Na+].[Na+].[Na+].CC(=O)C(N=Nc1ccc(cc1)N=Nc2c(N)c3c(cc2[S]([O-])(=O)=O)C=C(\C(=N/Nc4ccc(c5ccccc45)[S]([O-])(=O)=O)C3=O)[S]([O-])(=O)=O)C(=O)Nc6ccccc6,-2.2180283184,0.0,1,G1,926.8110000000004,-4.111899999999993,208.46589999999975,62.0,19.0,3.0,26.0,12.0,302.0,5.0,0.0,1.0,6.0,334.6899999999999,419.3177554565746,3.41332811498617e-06,3061.438267684391,1,7742,training
-A-3518,"2,4-dimethylaniline","InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",CZZZABOKJQXEBO-UHFFFAOYSA-N,Cc1ccc(N)c(C)c1,-1.3352536727,0.0,1,G1,121.183,1.88564,40.32840000000001,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,55.501178045302886,3.171678030440916,215.80766205433727,1,7742,training
-A-3519,2-chloroaniline,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",AKCRQHGQIJBRMN-UHFFFAOYSA-N,Nc1ccccc1Cl,-1.3575741458,0.1164180675190559,4,G5,127.574,1.9222,35.86440000000001,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,26.02,53.07456004339135,3.134861511345448,164.63833891467198,1,7742,training
-A-3521,phenyl diamidophosphate,"InChI=1S/C6H9N2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H4,7,8,9)",AYRRNFHDJUXLEQ-UHFFFAOYSA-N,N[P](N)(=O)Oc1ccccc1,-1.4876534031,0.0,1,G1,172.124,1.0909000000000002,43.05130000000001,11.0,2.0,2.0,5.0,2.0,60.0,1.0,0.0,0.0,1.0,78.34,64.71341865276594,2.736661467071344,269.17058906924865,1,7742,training
-A-3523,"sodium 2-{[4-(cyclohexylamino)-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino}-5-ethoxybenzene-1-sulfonate","InChI=1S/C28H28N2O6S.Na/c1-2-36-22-13-8-11-18-24(22)28(32)26-20(29-17-9-4-3-5-10-17)15-16-21(25(26)27(18)31)30-19-12-6-7-14-23(19)37(33,34)35;/h6-8,11-17,29-30H,2-5,9-10H2,1H3,(H,33,34,35);/q;+1/p-1",OOGKHVOWEZVKKU-UHFFFAOYSA-M,[Na+].CCOc1cccc2C(=O)c3c(Nc4ccccc4[S]([O-])(=O)=O)ccc(NC5CCCCC5)c3C(=O)c12,-1.9878367861,0.0,1,G1,542.5890000000003,2.257,139.1015999999999,38.0,8.0,2.0,10.0,7.0,192.0,3.0,1.0,2.0,5.0,124.63,243.76169979809575,3.361994102434189e-06,1499.1737656016358,1,7742,training
-A-3527,6-pent-3-en-1-yltetrahydro-2H-pyran-2-one,"InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h2-3,9H,4-8H2,1H3/b3-2+",NBCMACYORPIYNY-NSCUHMNNSA-N,C/C=C/CCC1CCCC(=O)O1,-1.4887262913,0.0146101022499999,2,G3,168.236,2.438400000000001,47.779000000000025,12.0,2.0,0.0,2.0,3.0,68.0,0.0,1.0,1.0,1.0,26.3,73.60336320123618,2.179877272903438,172.67739285527475,1,7742,training
-A-3530,2-hydroxy-3-phenoxypropyl prop-2-enoate,"InChI=1S/C12H14O4/c1-2-8-15-12(14)11(13)9-16-10-6-4-3-5-7-10/h3-7,9,13H,2,8H2,1H3/b11-9-",FOKZHJCFBNVOAV-LUAWRHEFSA-N,CCCOC(=O)C(/O)=C/Oc1ccccc1,-1.6225463588,0.0,1,G1,222.24,2.418,59.03180000000003,16.0,4.0,1.0,4.0,5.0,86.0,1.0,0.0,0.0,1.0,55.760000000000005,94.11429908494593,2.4762076204837555,356.54132668856164,1,7742,training
-A-3532,"2,6-diamino-1,4-dihydropyrimidin-4-one","InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",SWELIMKTDYHAOY-UHFFFAOYSA-N,NC1=CC(=O)N=C(N)N1,-1.378146596,0.0,1,G1,126.119,-1.0657000000000003,33.6825,9.0,4.0,3.0,5.0,0.0,48.0,1.0,0.0,0.0,1.0,97.79,50.71200257545919,3.332334626732985,242.2652997875347,1,7742,training
-A-3533,3-amino-2-chloro-6-methylphenol,"InChI=1S/C7H8ClNO/c1-4-2-3-5(9)6(8)7(4)10/h2-3,10H,9H2,1H3",XYRDGCCCBJITBH-UHFFFAOYSA-N,Cc1ccc(N)c(Cl)c1O,-1.4815528695,0.0,1,G1,157.60000000000002,1.93622,42.26620000000001,10.0,2.0,2.0,3.0,0.0,54.0,1.0,0.0,0.0,1.0,46.25,64.23373590998396,3.3421538077705124,233.0281739221536,1,7742,training
-A-3534,Diazobarbituric acid,"InChI=1S/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h(H2,6,7,9,10,11)",HBZLKQCYQCZGAN-UHFFFAOYSA-N,[N-]=[N+]=C1C(=O)NC(=O)NC1=O,-1.4717570191,0.0,1,G1,154.08499999999998,-1.9768000000000003,30.3078,11.0,3.0,2.0,7.0,0.0,56.0,0.0,1.0,1.0,1.0,111.67,59.99480354498336,3.018323259975085,278.45903154683305,1,7742,training
-A-3536,"oxydipropane-1,2-diyl bisacrylate","InChI=1S/C12H18O5/c1-5-11(13)16-9(3)7-15-8-10(4)17-12(14)6-2/h5-6,9-10H,1-2,7-8H2,3-4H3",RNJVAUBBYGWVBF-UHFFFAOYSA-N,CC(COCC(C)OC(=O)C=C)OC(=O)C=C,-1.6682980883,0.0,1,G1,242.271,1.2384,62.321000000000026,17.0,5.0,0.0,5.0,8.0,96.0,0.0,0.0,0.0,0.0,61.830000000000005,101.03808811043191,3.679838250701896,256.6205755355643,1,7742,training
-A-3537,pyridine-4-carboxylic acid,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",TWBYWOBDOCUKOW-UHFFFAOYSA-N,OC(=O)c1ccncc1,-1.3759670992,0.0,1,G1,123.11099999999998,0.7797999999999999,31.196299999999997,9.0,2.0,1.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,50.19,51.971749067079855,2.981454614041131,207.5576620543373,1,7742,training
-A-3539,6-chlorohexan-2-one,"InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3",CMDIDTNMHQUVPE-UHFFFAOYSA-N,CC(=O)CCCCCl,-1.4155738757,0.0,1,G1,134.606,1.9845,35.251999999999995,8.0,1.0,0.0,2.0,4.0,48.0,0.0,0.0,0.0,0.0,17.07,55.02874992673803,2.822354554248032,70.92878689342031,1,7742,training
-A-3540,"4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid","InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)",CWJQQASJVVAXKL-UHFFFAOYSA-N,CC1=NN(C(=O)C1)c2ccc(cc2)[S](O)(=O)=O,-1.6926402974,0.0,1,G1,254.267,1.0459,61.46860000000002,17.0,4.0,1.0,7.0,2.0,90.0,1.0,0.0,1.0,2.0,87.03999999999999,98.30079070993702,2.3388863280072325,589.2368422282899,1,7742,training
-A-3542,toluenesulphonamide,"InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",YCMLQMDWSXFTIF-UHFFFAOYSA-N,Cc1ccccc1[S](N)(=O)=O,-1.5259868531,0.2517250967,2,G3,171.22099999999998,0.6424200000000001,42.55220000000001,11.0,2.0,1.0,4.0,1.0,60.0,1.0,0.0,0.0,1.0,60.16,65.89701182332136,3.3721948109608206,356.4582525456591,1,7742,training
-A-3544,"2-methylbenzene-1,4-diamine; sulfuric acid","InChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)",KZTWOUOZKZQDMN-UHFFFAOYSA-N,Cc1cc(N)ccc1N.O[S](O)(=O)=O,-1.641347932,0.0,1,G1,220.25000000000003,0.5066200000000003,54.1812,14.0,4.0,4.0,7.0,0.0,80.0,1.0,0.0,0.0,1.0,126.64,82.11383141974288,2.917777714029632e-07,394.1508637469252,1,7742,training
-A-3547,3-(trifluoromethyl)aniline,"InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2",VIUDTWATMPPKEL-UHFFFAOYSA-N,Nc1cccc(c1)C(F)(F)F,-1.5081956214,0.0331637235631782,4,G5,161.12599999999998,2.2876000000000003,35.856400000000015,11.0,1.0,1.0,4.0,0.0,60.0,1.0,0.0,0.0,1.0,26.02,61.63284213968499,3.059901692217984,254.10775327612677,1,7742,training
-A-3549,"N-(2,5-dimethoxyphenyl)acetamide","InChI=1S/C10H13NO3/c1-7(12)11-9-6-8(13-2)4-5-10(9)14-3/h4-6H,1-3H3,(H,11,12)",HOZRMSVNIKYCMB-UHFFFAOYSA-N,COc1ccc(OC)c(NC(C)=O)c1,-1.5915498548,0.0,1,G1,195.218,1.6622,53.84970000000003,14.0,3.0,1.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,47.56,82.82964631974899,3.013413545094133,336.13903760611623,1,7742,training
-A-3551,potassium 4-(propan-2-yl)benzene-1-sulfonate,"InChI=1S/C9H12O3S.K/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1",RVRONQZKSCNZRS-UHFFFAOYSA-M,[K+].CC(C)c1ccc(cc1)[S]([O-])(=O)=O,0.3208872115,0.0,1,G1,238.349,-1.281899999999999,48.49420000000003,14.0,3.0,0.0,5.0,2.0,72.0,1.0,0.0,0.0,1.0,57.2,127.07743016809,1.6899995216001402e-06,381.0230231883477,1,7742,training
-A-3552,ammonium carbamate,"InChI=1S/CH3NO2.H3N.H2O/c2-1(3)4;;/h2H2,(H,3,4);1H3;1H2",SFWLALIEAXEULE-UHFFFAOYSA-N,[NH4+].O.NC([O-])=O,0.7115939977,0.0,1,G1,96.08599999999998,-2.1601000000000004,19.182,6.0,2.0,2.0,5.0,0.0,40.0,0.0,0.0,0.0,0.0,134.15,34.65140136944304,-4.4999999250000016e-08,31.774437510817343,1,7742,training
-A-3553,sodium 4-(propan-2-yl)benzene-1-sulfonate,"InChI=1S/C9H12O3S.Na/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1",QEKATQBVVAZOAY-UHFFFAOYSA-M,[Na+].CC(C)c1ccc(cc1)[S]([O-])(=O)=O,0.3460227367,0.0,1,G1,222.241,-1.281899999999999,48.49420000000003,14.0,3.0,0.0,5.0,2.0,72.0,1.0,0.0,0.0,1.0,57.2,106.56826509543934,1.6899995216001402e-06,381.0230231883477,1,7742,training
-A-3555,trimethyl-3-[(1-oxo-10-undecenyl)amino]propylammonium methyl sulphate,"InChI=1S/C17H34N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)4;1-5-6(2,3)4/h5H,1,6-16H2,2-4H3;1H3,(H,2,3,4)",MQMUSWOUVRONBK-UHFFFAOYSA-N,CO[S]([O-])(=O)=O.C[N+](C)(C)CCCNC(=O)CCCCCCCCC=C,0.0940632128999999,0.0,1,G1,394.5780000000003,2.5987,104.36530000000008,26.0,5.0,1.0,8.0,14.0,156.0,0.0,0.0,0.0,0.0,95.53,159.8918696499729,0.0,458.6921360713236,1,7742,training
-A-3558,2-aminopyridin-3-ol,"InChI=1S/C5H6N2O/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)",BMTSZVZQNMNPCT-UHFFFAOYSA-N,Nc1ncccc1O,-0.3461061519,0.0,1,G1,110.11599999999996,0.3694,30.3142,8.0,3.0,2.0,3.0,0.0,42.0,1.0,0.0,0.0,1.0,59.14,46.7851755496522,3.134861511345448,166.5384734445621,1,7742,training
-A-3561,3-methyl-4-oxobut-2-en-1-yl acetate,"InChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3/b6-3+",LPDDKAJRWGPGSI-ZZXKWVIFSA-N,CC(=O)OC\C=C(/C)C=O,-0.4607939818,0.0,1,G1,142.154,0.6947000000000001,36.454,10.0,3.0,0.0,3.0,3.0,56.0,0.0,0.0,0.0,0.0,43.370000000000005,59.67589011161935,3.5235688343516944,158.23415450316315,1,7742,training
-A-3566,"2,2-bis(hydroxymethyl)butanoic acid","InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)",JVYDLYGCSIHCMR-UHFFFAOYSA-N,CCC(CO)(CO)C(O)=O,0.5168038544,0.0,1,G1,148.158,-0.5480000000000003,34.53139999999999,10.0,3.0,3.0,4.0,4.0,60.0,0.0,0.0,0.0,0.0,77.75999999999999,59.10818495644438,4.305619426082996,108.65156130631183,1,7742,training
-A-3567,lead(2+) ion dinitrate,InChI=1S/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2,RLJMLMKIBZAXJO-UHFFFAOYSA-N,[Pb++].[O-][N+]([O-])=O.[O-][N+]([O-])=O,0.1665354510999999,0.0,1,G1,331.2080000000001,-0.8590000000000002,26.476800000000004,9.0,6.0,0.0,9.0,0.0,50.0,0.0,0.0,0.0,0.0,132.4,68.46518758887134,-7.199999951999999e-08,69.05865002596163,1,7742,training
-A-3569,trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(2-hydroxyethyl)amino)acetate,"InChI=1S/C10H18N2O7.3Na/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;/q;3*+1/p-3",WHNXAQZPEBNFBC-UHFFFAOYSA-K,[Na+].[Na+].[Na+].OCCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,0.1444215392,0.0088643834999999,2,G3,344.20700000000005,-15.155599999999998,54.98680000000003,22.0,9.0,1.0,12.0,11.0,110.0,0.0,0.0,0.0,0.0,147.1,194.44509757485696,-5.399998610750369e-07,317.6420139485665,1,7742,training
-A-3577,"disodium 5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl}benzene-1-sulfonate","InChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/b12-11+;;",YJHDFAAFYNRKQE-YHPRVSEPSA-L,[Na+].[Na+].OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc3ccc(\C=C\c4ccc(Nc5nc(Nc6ccccc6)nc(n5)N(CCO)CCO)cc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)n1,-1.29966008,0.0,1,G1,960.964,-3.400399999999988,236.1763999999996,66.0,22.0,8.0,26.0,22.0,336.0,6.0,0.0,0.0,6.0,327.25999999999993,423.9747024964059,4.760987097956381e-06,2588.119193684628,1,7742,training
-A-3578,zinc bis(2-hydroxypropanoate),"InChI=1S/2C3H6O3.Zn/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2",CANRESZKMUPMAE-UHFFFAOYSA-L,[Zn++].CC(O)C([O-])=O.CC(O)C([O-])=O,-0.7035054304999999,0.23014728475,2,G3,243.53,-3.7682999999999978,33.375599999999984,13.0,6.0,2.0,7.0,2.0,72.0,0.0,0.0,0.0,0.0,120.72,87.95310000477826,-1.4285714124489798e-07,137.2034663791036,1,7742,training
-A-3582,3-methylbutanoic acid,"InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)",GWYFCOCPABKNJV-UHFFFAOYSA-N,CC(C)CC(O)=O,-0.3279248515,0.03583757425,2,G3,102.13299999999998,1.1171,27.090799999999987,7.0,1.0,1.0,2.0,2.0,42.0,0.0,0.0,0.0,0.0,37.3,43.15477533765576,3.126006652390634,66.48040587771368,1,7742,training
-A-3594,"trilithium 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate","InChI=1S/C6H8O7.3Li.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;3*+1;;;;/p-3",HXGWMCJZLNWEBC-UHFFFAOYSA-K,[Li+].[Li+].[Li+].O.O.O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,0.2218764714,0.0,1,G1,281.982,-17.539400000000008,43.66000000000002,20.0,7.0,1.0,14.0,5.0,106.0,0.0,0.0,0.0,0.0,266.62,149.04117320018275,-3.4285712703061296e-08,242.54301692958344,1,7742,training
-A-3599,2-[(2-hydroxyethyl)(phenyl)amino]ethan-1-ol,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",OJPDDQSCZGTACX-UHFFFAOYSA-N,OCCN(CCO)c1ccccc1,-0.5833809314,0.0760737417699219,3,G5,181.235,0.4775999999999998,52.82660000000004,13.0,3.0,2.0,3.0,5.0,72.0,1.0,0.0,0.0,1.0,43.7,78.23947275167879,2.6389166230335177,219.62617188863905,1,7742,training
-A-3601,ethyl methyl carbonate,"InChI=1S/C4H8O3/c1-3-7-4(5)6-2/h3H2,1-2H3",JBTWLSYIZRCDFO-UHFFFAOYSA-N,CCOC(=O)OC,-0.3444506814,0.0,1,G1,104.105,0.7893000000000001,24.030999999999988,7.0,3.0,0.0,3.0,1.0,42.0,0.0,0.0,0.0,0.0,35.53,42.222689930076896,3.002590528674132,59.955246978201394,1,7742,training
-A-3603,"hexane-1,6-diamine; hexanedioic acid","InChI=1S/C6H16N2.C6H10O4/c7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-8H2;1-4H2,(H,7,8)(H,9,10)",UFFRSDWQMJYQNE-UHFFFAOYSA-N,NCCCCCCN.OC(=O)CCCCC(O)=O,0.2513647845,0.0,1,G1,262.35,1.1801999999999997,70.31640000000003,18.0,4.0,4.0,6.0,10.0,108.0,0.0,0.0,0.0,0.0,126.64,108.35073853822648,0.0,188.2540912373489,1,7742,training
-A-3605,vanadium oxide sulphate,"InChI=1S/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2",UUUGYDOQQLOJQA-UHFFFAOYSA-L,[O-][S]([O-])(=O)=O.O=[V++],0.4571186188,0.0,1,G1,163.004,-1.4592999999999996,11.1611,7.0,5.0,0.0,7.0,0.0,41.0,0.0,0.0,0.0,0.0,97.32999999999998,49.5062133689381,0.0,102.04184397996642,1,7742,training
-A-3608,potassium nonafluorobutane-1-sulfonate,"InChI=1S/C4HF9O3S.K/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);/q;+1/p-1",LVTHXRLARFLXNR-UHFFFAOYSA-M,[K+].[O-][S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,-0.8645162178,0.0317450457930318,3,G5,338.188,-1.0387,30.593200000000007,18.0,3.0,0.0,14.0,3.0,104.0,0.0,0.0,0.0,0.0,57.2,135.87509670275867,0.0,398.52603557774574,1,7742,training
-A-3609,"2-[(E)-2-{4-[ethyl(2-hydroxyethyl)amino]phenyl}diazen-1-yl]-6-methoxy-3-methyl-1,3-benzothiazol-3-ium chloride","InChI=1S/C19H23N4O2S.ClH/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;/h5-10,13,24H,4,11-12H2,1-3H3;1H/q+1;/p-1",XZLJSWJFZGBAQT-UHFFFAOYSA-M,[Cl-].CCN(CCO)c1ccc(cc1)N=Nc2sc3cc(OC)ccc3[n+]2C,-0.9467714818,0.0,1,G1,406.9390000000002,0.9724000000000008,105.14380000000006,27.0,6.0,1.0,8.0,7.0,144.0,3.0,0.0,0.0,3.0,61.3,168.69728103057395,2.6133303967589968e-06,911.9636919723346,1,7742,training
-A-3610,"2-[(E)-2-{4-[ethyl(2-hydroxyethyl)amino]phenyl}diazen-1-yl]-6-methoxy-3-methyl-1,3-benzothiazol-3-ium methyl sulfate","InChI=1S/C19H23N4O2S.CH4O4S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-5-6(2,3)4/h5-10,13,24H,4,11-12H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1",MHOFGBJTSNWTDT-UHFFFAOYSA-M,CCN(CCO)c1ccc(cc1)N=Nc2sc3cc(OC)ccc3[n+]2C.CO[S]([O-])(=O)=O,-1.0208150872,0.0,1,G1,482.5840000000002,3.0614000000000017,121.85000000000004,32.0,10.0,1.0,12.0,8.0,174.0,3.0,0.0,0.0,3.0,127.73,190.86614616155595,5.344870832939098e-07,1146.8564091678522,1,7742,training
-A-3611,butyl 2-hydroxyacetate,"InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3",VFGRALUHHHDIQI-UHFFFAOYSA-N,CCCCOC(=O)CO,-0.4583389122,0.0,1,G1,132.159,0.322,32.95279999999998,9.0,3.0,1.0,3.0,4.0,54.0,0.0,0.0,0.0,0.0,46.53,54.63326268155924,2.9730624080867365,80.37215811651096,1,7742,training
-A-3612,methyl 2-chloroacetate,"InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3",QABLOFMHHSOFRJ-UHFFFAOYSA-N,COC(=O)CCl,-0.372767961,0.0,1,G1,108.52400000000002,0.3981999999999999,22.735999999999997,6.0,2.0,0.0,3.0,1.0,36.0,0.0,0.0,0.0,0.0,26.3,41.04746881305508,2.9881608821342693,46.75488750216347,1,7742,training
-A-3614,sodium 2-bromoethane-1-sulfonate,"InChI=1S/C2H5BrO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);/q;+1/p-1",HNFOAHXBHLWKNF-UHFFFAOYSA-M,[Na+].[O-][S](=O)(=O)CCBr,0.332748699,0.0,1,G1,211.012,-3.069499999999999,28.3582,8.0,3.0,0.0,6.0,2.0,44.0,0.0,0.0,0.0,0.0,57.2,79.01377638062009,0.0,130.21884910034808,1,7742,training
-A-3615,"benzene-1,2-diol","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",YCIMNLLNPGFGHC-UHFFFAOYSA-N,Oc1ccccc1O,0.6123418909,0.05611815265,2,G3,110.11199999999998,1.0978,29.771599999999992,8.0,2.0,2.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,40.46,47.01987062388899,3.134861511345448,162.63833891467198,1,7742,training
-A-3617,bis(amino(imino)methanaminium) carbonate,"InChI=1S/2CH5N3.CH2O3/c3*2-1(3)4/h2*(H5,2,3,4);(H2,2,3,4)",STIAPHVBRDNOAJ-UHFFFAOYSA-N,NC(N)=N.NC(N)=N.OC(O)=O,0.3975348561999999,0.0,1,G1,180.168,-2.10046,42.85659999999999,12.0,3.0,8.0,9.0,0.0,72.0,0.0,0.0,0.0,0.0,209.31,67.96105195469745,-1.0124999957812501e-07,115.58797503894245,1,7742,training
-A-3618,lithium(1+) ion acetate,"InChI=1S/C2H4O2.Li/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1",XIXADJRWDQXREU-UHFFFAOYSA-M,[Li+].CC([O-])=O,0.8337672926999999,0.1248521054734213,5,G5,65.985,-4.2398,10.681,5.0,2.0,0.0,3.0,0.0,24.0,0.0,0.0,0.0,0.0,40.13,42.357514520398354,0.0,30.629190483090685,1,7742,training
-A-3621,4-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}-4-oxobutanoic acid,"InChI=1S/C10H14O6/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3,(H,11,12)",ZEWLHMQYEZXSBH-UHFFFAOYSA-N,CC(=C)C(=O)OCCOC(=O)CCC(O)=O,-0.706708916,0.0,1,G1,230.21599999999995,0.5136999999999998,53.601800000000026,16.0,5.0,1.0,6.0,7.0,90.0,0.0,0.0,0.0,0.0,89.9,92.84001753655583,3.515905964077008,293.6843797833106,1,7742,training
-A-3623,2-methylbutanoic acid,"InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)",WLAMNBDJUVNPJU-UHFFFAOYSA-N,CCC(C)C(O)=O,-0.3559535751,0.0,1,G1,102.13299999999998,1.1171,27.090799999999987,7.0,1.0,1.0,2.0,2.0,42.0,0.0,0.0,0.0,0.0,37.3,43.15477533765576,3.34341705895396,68.48040587771366,1,7742,training
-A-3625,diiron(3+) ion trisulfate,"InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6",RUTXIHLAWFEWGM-UHFFFAOYSA-H,[Fe+3].[Fe+3].[O-][S]([O-])(=O)=O.[O-][S]([O-])(=O)=O.[O-][S]([O-])(=O)=O,1.0415240791,0.0,1,G1,399.8790000000001,-4.018999999999999,31.4238,17.0,12.0,0.0,17.0,0.0,106.0,0.0,0.0,0.0,0.0,240.78,117.47283267981686,-3.99999998625e-08,340.6558969276571,1,7742,training
-A-3631,"chromium(3+) ion pentasodium bis(8-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-(5-nitro-2-oxidophenyl)diazen-1-yl]-3,6-disulfonatonaphthalen-1-olate)","InChI=1S/2C19H13ClN8O10S2.Cr.5Na/c2*20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29;;;;;;/h2*1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25);;;;;;/q;;+3;5*+1/p-8",AICVXAYCWMYBPS-UHFFFAOYSA-F,[Na+].[Na+].[Na+].[Na+].[Na+].[Cr+3].Nc1nc(Cl)nc(Nc2cc(cc3cc(c(N=Nc4cc(ccc4[O-])[N+]([O-])=O)c([O-])c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1.Nc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8cc(ccc8[O-])[N+]([O-])=O)c([O-])c67)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n5,-0.4949751746,0.0,1,G1,1384.774,-12.41650000000002,257.1418,86.0,34.0,4.0,48.0,14.0,419.0,8.0,0.0,0.0,8.0,610.2,611.6214577559713,8.039130104072795e-07,4219.212870027797,1,7742,training
-A-3636,sodium 3-(4-methyl-2-nitrophenoxy)propanesulphonate,"InChI=1S/C10H13NO6S.Na/c1-8-3-4-10(9(7-8)11(12)13)17-5-2-6-18(14,15)16;/h3-4,7H,2,5-6H2,1H3,(H,14,15,16);/q;+1/p-1",NYUMEYVVSINMIU-UHFFFAOYSA-M,[Na+].Cc1ccc(OCCC[S]([O-])(=O)=O)c(c1)[N+]([O-])=O,0.1703103591,0.0,1,G1,297.264,-1.7786799999999974,62.50960000000002,19.0,6.0,0.0,9.0,6.0,100.0,1.0,0.0,0.0,1.0,109.57000000000002,132.69972816184264,3.23999795160134e-06,544.9509008937364,1,7742,training
-A-3640,"trisodium 5-({4-chloro-6-[ethyl(phenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(E)-2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C27H22ClN7O10S3.3Na/c1-2-35(16-8-4-3-5-9-16)27-31-25(28)30-26(32-27)29-19-14-17(46(37,38)39)12-15-13-21(48(43,44)45)23(24(36)22(15)19)34-33-18-10-6-7-11-20(18)47(40,41)42;;;/h3-14,33H,2H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3/b34-23+;;;",LTDWIWZCTPXWKI-BGSWCMMMSA-K,[Na+].[Na+].[Na+].CCN(c1ccccc1)c2nc(Cl)nc(Nc3cc(cc4C=C(\C(=N/Nc5ccccc5[S]([O-])(=O)=O)C(=O)c34)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n2,-0.2667452841,0.0,1,G1,802.1120000000004,-6.2027,169.11449999999982,51.0,17.0,2.0,24.0,10.0,250.0,4.0,0.0,1.0,5.0,266.99999999999994,363.0717599498923,3.0044416396089e-06,2370.804793075697,1,7742,training
-A-3646,"2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethyl-3H-indol-1-ium acetate","InChI=1S/C23H29N2.C2H4O2/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5;1-2(3)4/h8-17H,6-7H2,1-5H3;1H3,(H,3,4)/q+1;/p-1",KEUVYXFBMUFRGG-UHFFFAOYSA-M,CCN(CC)c1ccc(cc1)C=CC2=[N+](C)c3ccccc3C2(C)C.CC([O-])=O,-0.9604187817,0.0,1,G1,392.5430000000002,4.008400000000003,120.03740000000006,29.0,3.0,0.0,4.0,5.0,154.0,2.0,0.0,1.0,3.0,46.38,174.36402527543126,6.86999829551753e-07,900.6755277454658,1,7742,training
-A-3647,"2-[2-[4-(diethylamino)phenyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate","InChI=1S/C23H29N2.H3O4P/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5;1-5(2,3)4/h8-17H,6-7H2,1-5H3;(H3,1,2,3,4)/q+1;/p-1",DNQYATSEPGGRFT-UHFFFAOYSA-M,CCN(CC)c1ccc(cc1)C=CC2=[N+](C)c3ccccc3C2(C)C.O[P](O)([O-])=O,-1.0004895677,0.0,1,G1,430.4850000000001,3.691600000000003,121.40050000000004,30.0,3.0,2.0,7.0,5.0,162.0,2.0,0.0,1.0,3.0,86.84,178.6106971254614,5.745332205889748e-07,962.6878914480658,1,7742,training
-A-3648,disodium 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate,"InChI=1S/C23H16O6.Na/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);",MQIPLTYHZCWJRA-UHFFFAOYSA-N,[Na].OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O,-0.9807588825,0.0,1,G1,411.3650000000001,4.010600000000002,113.70420000000004,30.0,4.0,4.0,7.0,4.0,145.0,4.0,0.0,0.0,4.0,115.06000000000002,192.8600315638047,2.5599973700027724e-06,1211.077690376409,1,7742,training
-A-3650,"diammonium 2,3-dihydroxybutanedioate","InChI=1S/C4H6O6.2H3N/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);2*1H3/t1-,2-;;/m1../s1",NGPGDYLVALNKEG-OLXYHTOASA-N,N.N.O[C@H]([C@@H](O)C(O)=O)C(O)=O,0.3662767625999999,0.0,1,G1,184.148,-1.7986,37.32940000000001,12.0,6.0,6.0,8.0,3.0,74.0,0.0,0.0,0.0,0.0,185.06,67.60555730778417,-4.049999586000043e-07,141.6270750562502,1,7742,training
-A-3652,manganese(2+) dinitrate,InChI=1S/Mn.2NO3/c;2*2-1(3)4/q+2;2*-1,MIVBAHRSNUNMPP-UHFFFAOYSA-N,[Mn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O,1.377095201,0.0,1,G1,178.946,-0.4807000000000001,20.722800000000003,9.0,6.0,0.0,9.0,0.0,53.0,0.0,0.0,0.0,0.0,132.4,58.77825628753051,-7.199999951999999e-08,69.05865002596163,1,7742,training
-A-3653,(3-{[3-(dimethylamino)propyl]amino}propyl)dimethylamine,"InChI=1S/C10H25N3/c1-12(2)9-5-7-11-8-6-10-13(3)4/h11H,5-10H2,1-4H3",BXYVQNNEFZOBOZ-UHFFFAOYSA-N,CN(C)CCCNCCCN(C)C,0.3558508036,0.1562768943499999,2,G3,187.331,0.4794000000000011,59.21170000000005,13.0,3.0,1.0,3.0,8.0,80.0,0.0,0.0,0.0,0.0,18.51,83.09325958141379,2.91636218704284,90.34298055646548,1,7742,training
-A-3654,"2-(2,4-diaminophenoxy)ethan-1-ol dihydrochloride","InChI=1S/C8H12N2O2.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H",VXYWXJXCQSDNHX-UHFFFAOYSA-N,[H+].[H+].[Cl-].[Cl-].Nc1ccc(OCCO)c(N)c1,0.2461592973999999,0.0,1,G1,241.118,-5.5448999999999975,50.07160000000001,14.0,4.0,3.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,81.5,98.0246309681084,-1.7999998755000094e-07,280.2152649298467,1,7742,training
-A-3655,"trisodium 2-hydroxypropane-1,2,3-tricarboxylate","InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3",HRXKRNGNAMMEHJ-UHFFFAOYSA-K,[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,0.2166530911,0.09786845195,2,G3,258.069,-14.240600000000002,29.204799999999995,16.0,7.0,1.0,10.0,5.0,74.0,0.0,0.0,0.0,0.0,140.62,157.46566177686378,-2.399999741500029e-07,238.5067183824432,1,7742,training
-A-3657,aluminium(3+) ion trinitrate,InChI=1S/Al.3NO3.9H2O/c;3*2-1(3)4;;;;;;;;;/h;;;;9*1H2/q+3;3*-1;;;;;;;;;,SWCIQHXIXUMHKA-UHFFFAOYSA-N,O.O.O.O.O.O.O.O.O.[Al+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N](=O)=O,-0.9408131942,0.0,1,G1,375.1290000000001,-8.520399999999993,69.36240000000002,22.0,9.0,0.0,22.0,0.0,144.0,0.0,0.0,0.0,0.0,482.1,128.79000899072884,-4.090909083333333e-09,115.88193312083789,1,7742,training
-A-3661,1-phenylethanamine,"InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1",RQEUFEKYXDPUSK-ZETCQYMHSA-N,C[C@H](N)c1ccccc1,-0.4601924093,0.0,1,G1,121.18299999999996,1.7063,39.04440000000001,9.0,1.0,1.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,26.02,55.50117804530289,2.848234050597751,167.1823264341432,1,7742,training
-A-3665,sodium 4-(methoxycarbonyl)phenolate,"InChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3;/q;+1/p-1",PESXGULMKCKJCC-UHFFFAOYSA-M,[Na+].COC(=O)c1ccc([O-])cc1,0.3803001877,0.0,1,G1,174.13099999999997,-2.4491999999999985,37.22750000000001,12.0,3.0,0.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,49.36,92.6439880527488,1.2099997384750588e-06,255.5104122853712,1,7742,training
-A-3666,sodium hydrogen 2-aminopentanedioate,"InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1",LPUQAYUQRXPFSQ-UHFFFAOYSA-M,[Na+].NC(CCC(O)=O)C([O-])=O,0.3919616292,0.1261180257366533,3,G5,169.112,-5.067599999999998,29.8522,11.0,4.0,2.0,6.0,4.0,58.0,0.0,0.0,0.0,0.0,103.45,85.86382150962022,0.0,149.417843933085,1,7742,training
-A-3668,manganese(2+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate,"InChI=1S/C10H16N2O8.Mn.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4",ZQHKAIDDHTYINE-UHFFFAOYSA-J,[Na+].[Na+].[Mn++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,0.024802502,0.0,1,G1,389.1300000000002,-13.404500000000008,52.90800000000002,23.0,10.0,0.0,13.0,11.0,119.0,0.0,0.0,0.0,0.0,167.0,186.78884032440956,-6.016665005222694e-07,331.05724414428414,1,7742,training
-A-3671,diammonium oxalate,"InChI=1S/C2H2O4.2H3N/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H3",VBIXEXWLHSRNKB-UHFFFAOYSA-N,[NH4+].[NH4+].[O-]C(=O)C([O-])=O,-0.4725815013,0.1360561582248192,4,G5,124.096,-2.7614,21.98360000000001,8.0,4.0,2.0,6.0,0.0,50.0,0.0,0.0,0.0,0.0,153.26,45.287205574598936,-1.249999955000002e-07,78.03910001730776,1,7742,training
-A-3673,(2S)-2-amino-4-carbamoylbutanoic acid,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",ZDXPYRJPNDTMRX-VKHMYHEASA-N,N[C@@H](CCC(N)=O)C(O)=O,-0.5483114193999999,0.0317820318,2,G3,146.14600000000002,-1.3361999999999998,34.03959999999999,10.0,3.0,3.0,5.0,4.0,58.0,0.0,0.0,0.0,0.0,106.41,57.996078831724944,3.4907296603908136,145.8284895747849,1,7742,training
-A-3674,(2S)-2-amino-3-methylpentanoic acid,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",AGPKZVBTJJNPAG-WHFBIAKZSA-N,CC[C@H](C)[C@H](N)C(O)=O,-0.5029538568,0.0417091494999999,2,G3,131.17499999999998,0.4443999999999999,35.06619999999998,9.0,2.0,2.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,63.32,54.85960814906508,3.716136771182721,103.23098268032228,1,7742,training
-A-3675,"2-[(2H-1,3-benzodioxol-5-yl)amino]ethan-1-ol hydrochloride","InChI=1S/C9H11NO3.ClH/c11-4-3-10-7-1-2-8-9(5-7)13-6-12-8;/h1-2,5,10-11H,3-4,6H2;1H",LMONVTDNVNEAQG-UHFFFAOYSA-N,[H+].[Cl-].OCCNc1ccc2OCOc2c1,0.2728975009,0.0,1,G1,217.652,-2.0639999999999983,49.252500000000026,14.0,4.0,2.0,5.0,3.0,78.0,1.0,0.0,1.0,2.0,50.72,89.72947632602033,9.799998415666933e-07,311.40897284476256,1,7742,training
-A-3683,disodium carbonate,"InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2",CDBYLPFSWZWCQE-UHFFFAOYSA-L,[Na+].[Na+].[O-]C([O-])=O,0.581124668,0.1395112153499999,2,G3,105.988,-8.439,5.396,6.0,3.0,0.0,5.0,0.0,24.0,0.0,0.0,0.0,0.0,63.19,79.31603987768926,-4.4999999250000016e-08,31.77443751081734,1,7742,training
-A-3685,"disodium 7-({bis[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(E)-2-{4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-2-sulfonate","InChI=1S/C29H28N10O9S2.2Na/c40-13-11-30-27-33-28(31-12-14-41)35-29(34-27)32-21-7-10-23-17(15-21)16-24(50(46,47)48)25(26(23)42)39-38-19-3-1-18(2-4-19)36-37-20-5-8-22(9-6-20)49(43,44)45;;/h1-10,15-16,38,40-41H,11-14H2,(H,43,44,45)(H,46,47,48)(H3,30,31,32,33,34,35);;/q;2*+1/p-2/b37-36?,39-25-;;",GCRNVICBLHQKTF-FOZHKXGMSA-L,[Na+].[Na+].OCCNc1nc(NCCO)nc(Nc2ccc3C(=O)C(=N/Nc4ccc(cc4)N=Nc5ccc(cc5)[S]([O-])(=O)=O)\C(=Cc3c2)[S]([O-])(=O)=O)n1,-0.2836980196999999,0.0,1,G1,768.7020000000003,-3.6983999999999897,178.78829999999977,52.0,19.0,6.0,23.0,14.0,260.0,4.0,0.0,1.0,5.0,295.79999999999995,340.8314783649452,3.6449930791544406e-06,2197.048039340737,1,7742,training
-A-3688,"disodium 2,2'-(azodi-p-phenylene)bis[6-methylbenzothiazole-7-sulphonate]","InChI=1S/C28H20N4O6S4.2Na/c1-15-3-13-21-23(25(15)41(33,34)35)39-27(29-21)17-5-9-19(10-6-17)31-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)40-28)42(36,37)38;;/h3-14H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2",GRUAQEWEHJNSDG-UHFFFAOYSA-L,[Na+].[Na+].Cc1ccc2nc(sc2c1[S]([O-])(=O)=O)c3ccc(cc3)N=Nc4ccc(cc4)c5sc6c(ccc(C)c6[S]([O-])(=O)=O)n5,-1.2223096235,0.0,1,G1,680.7220000000002,1.088440000000003,159.68839999999977,44.0,12.0,0.0,16.0,6.0,212.0,6.0,0.0,0.0,6.0,164.89999999999998,304.9467706426629,2.2089970685748265e-06,2106.398435817136,1,7742,training
-A-3691,(1R)-1-phenylethan-1-amine,"InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3",RQEUFEKYXDPUSK-UHFFFAOYSA-N,CC(N)c1ccccc1,-0.4813817083,0.0105946494999999,2,G3,121.18299999999996,1.7063,39.04440000000001,9.0,1.0,1.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,26.02,55.50117804530289,2.848234050597751,167.1823264341432,1,7742,training
-A-3692,dipotassium zinc 2-[2-[bis(2-oxido-2-oxoethyl)amino]ethyl-(2-oxido-2-oxoethyl)amino]acetate,"InChI=1S/C10H16N2O8.2K.Zn/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;2*+1;+2/p-4",HALPFWFCTAYLEL-UHFFFAOYSA-J,[K+].[K+].[Zn++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,0.237458201,0.0,1,G1,431.7980000000003,-13.404500000000008,52.90800000000002,23.0,10.0,0.0,13.0,11.0,114.0,0.0,0.0,0.0,0.0,167.0,230.09487824005487,-6.016665005222694e-07,331.05724414428414,1,7742,training
-A-3694,2-[(butylcarbamoyl)oxy]ethyl prop-2-enoate,"InChI=1S/C10H17NO4/c1-3-5-6-11-10(13)15-8-7-14-9(12)4-2/h4H,2-3,5-8H2,1H3,(H,11,13)",FLKHVLRENDBIDB-UHFFFAOYSA-N,CCCCNC(=O)OCCOC(=O)C=C,-1.6348405969,0.0,1,G1,215.24899999999997,1.2418999999999998,55.41470000000003,15.0,4.0,1.0,5.0,7.0,86.0,0.0,0.0,0.0,0.0,64.63,89.43412386792411,3.3069437701948834,215.46792796387675,1,7742,training
-A-3696,(4-chlorophenyl)hydrazine,"InChI=1S/C6H7ClN2.ClH/c7-5-1-3-6(9-8)4-2-5;/h1-4,9H,8H2;1H",YQVZREHUWCCHHX-UHFFFAOYSA-N,[H+].[Cl-].NNc1ccc(Cl)cc1,-1.5636654662,0.0,1,G1,179.04999999999998,-1.2578999999999994,40.374100000000006,10.0,2.0,2.0,4.0,1.0,56.0,1.0,0.0,0.0,1.0,38.05,72.23244986927932,0.0,190.27870077930328,1,7742,training
-A-3700,"3,5-dimethylaniline","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",MKARNSWMMBGSHX-UHFFFAOYSA-N,Cc1cc(C)cc(N)c1,-1.4022004623,0.0,1,G1,121.183,1.88564,40.32840000000001,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,55.50117804530289,3.165670309917317,165.32984016148868,1,7742,training
-A-3701,Sodium; cobalt(3+); 1-[(2-oxido-5-sulfamoylphenyl)diazenyl]naphthalen-2-olate,"InChI=1S/2C16H13N3O4S.Co.Na/c2*17-24(22,23)11-6-8-14(20)13(9-11)18-19-16-12-4-2-1-3-10(12)5-7-15(16)21;;/h2*1-9,20-21H,(H2,17,22,23);;/q;;+3;+1/p-4",PHQDZULYJVQNFM-UHFFFAOYSA-J,[Na+].[Co+3].N[S](=O)(=O)c1ccc([O-])c(c1)N=Nc2c([O-])ccc3ccccc23.N[S](=O)(=O)c4ccc([O-])c(c4)N=Nc5c([O-])ccc6ccccc56,-2.2022038482,0.0,1,G1,764.619,1.1011000000000033,169.66239999999976,50.0,12.0,2.0,18.0,6.0,250.0,6.0,0.0,0.0,6.0,262.0,317.97710293548096,2.5999999179743617e-07,2311.0758640329145,1,7742,training
-A-3706,amino(phenyl)acetic acid,"InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1",ZGUNAGUHMKGQNY-SSDOTTSWSA-N,[NH3+][C@@H](C([O-])=O)c1ccccc1,-1.5082784056999998,0.0,1,G1,151.165,-1.2804999999999995,37.07810000000001,11.0,2.0,1.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,67.77000000000001,64.45693389754267,2.851177890164404,245.52878773918388,1,7742,training
-A-3708,octan-1-amine dibutyl sulfanylphosphonate,"InChI=1S/C8H19N.C8H19O3PS/c1-2-3-4-5-6-7-8-9;1-3-5-7-10-12(9,13)11-8-6-4-2/h2-9H2,1H3;3-8H2,1-2H3,(H,9,13)",IVMOXNPAUDFORG-UHFFFAOYSA-N,CCCCCCCCN.CCCCO[P](S)(=O)OCCCC,-1.8796973024,0.0077317132999999,2,G3,355.52500000000015,5.963300000000007,100.74290000000008,22.0,4.0,2.0,6.0,14.0,136.0,0.0,0.0,0.0,0.0,61.55,143.1527867562025,0.0,235.5454175965933,1,7742,training
-A-3713,4-(4-hydroxyphenyl)butan-2-one,"InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3",NJGBTKGETPDVIK-UHFFFAOYSA-N,CC(=O)CCc1ccc(O)cc1,-1.5520409413,0.0,1,G1,164.204,1.9138,47.10880000000003,12.0,2.0,1.0,2.0,3.0,64.0,1.0,0.0,0.0,1.0,37.3,71.84692742932317,2.529889074289453,261.6719978261822,1,7742,training
-A-3714,(2H)chloroform,InChI=1S/CHCl3/c2-1(3)4/h1H/i1D,HEDRZPFGACZZDS-MICDWDOJSA-N,ClC(Cl)(Cl)[2H],-1.417811305,0.0,1,G1,120.384101778,1.9864,21.347,4.0,0.0,0.0,3.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,41.05402020864239,3.0237157840738176,22.36452797660028,1,7742,training
-A-3716,"4-amino-3,6-dichloropyridine-2-carboxylic acid","InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)",NIXXQNOQHKNPEJ-UHFFFAOYSA-N,Nc1cc(Cl)nc(C(O)=O)c1Cl,-0.0042500518,0.00729099995,2,G3,207.016,1.6688,45.6287,12.0,3.0,2.0,6.0,1.0,64.0,1.0,0.0,0.0,1.0,76.21000000000001,77.91817221785593,3.3738590108748694,340.5651246505103,1,7742,training
-A-3720,"2,2'-({4-[(2-hydroxyethyl)amino]-3-nitrophenyl}imino)diethanol","InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2",MIWUTEVJIISHCP-UHFFFAOYSA-N,OCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO,-1.7953855716,0.0,1,G1,285.29999999999995,-0.21,75.05650000000003,20.0,7.0,4.0,8.0,9.0,112.0,1.0,0.0,0.0,1.0,119.1,115.9664286387759,3.034674229369528,435.10101282974176,1,7742,training
-A-3723,tributoxyalumane,"InChI=1S/3C4H9O.Al/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3",MYWQGROTKMBNKN-UHFFFAOYSA-N,[Al+3].CCCC[O-].CCCC[O-].CCCC[O-],-1.7373354758,0.1067085472150716,3,G5,246.3269999999999,0.059600000000002,65.07900000000005,16.0,3.0,0.0,4.0,6.0,96.0,0.0,0.0,0.0,0.0,69.17999999999999,112.02149084182544,-6.545454500826446e-08,53.01955000865387,1,7742,training
-A-3725,"2,4-dichlorophenol","InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",HFZWRUODUSTPEG-UHFFFAOYSA-N,Oc1ccc(Cl)cc1Cl,-1.5589830837,0.0184917830999999,2,G3,163.003,2.699,38.12680000000001,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,62.83216932545633,3.171678030440915,222.29788705001036,1,7742,training
-A-3730,tetrasodium 8-[[4-[(4-amino-3-sulphonatophenyl)azo]-6-sulphonatonaphthyl]azo]-5-[[6-(benzoylamino)-1-hydroxy-3-sulphonato-2-naphthyl]azo]naphthalene-2-sulphonate,"InChI=1S/C43H30N8O14S4.4Na/c44-34-13-7-26(20-39(34)68(60,61)62)46-47-37-16-14-35(30-11-8-27(21-32(30)37)66(54,55)56)48-49-38-17-15-36(31-12-9-28(22-33(31)38)67(57,58)59)50-51-41-40(69(63,64)65)19-24-18-25(6-10-29(24)42(41)52)45-43(53)23-4-2-1-3-5-23;;;;/h1-22,50H,44H2,(H,45,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);;;;/q;4*+1/p-4/b47-46?,49-48?,51-41+;;;;",WSKMZXPHHJCCDK-HTWUECFASA-J,[Na+].[Na+].[Na+].[Na+].Nc1ccc(cc1[S]([O-])(=O)=O)N=Nc2ccc(N=Nc3ccc(N\N=C/4C(=O)c5ccc(NC(=O)c6ccccc6)cc5C=C4[S]([O-])(=O)=O)c7ccc(cc37)[S]([O-])(=O)=O)c8ccc(cc28)[S]([O-])(=O)=O,-2.3935953584,0.3340837821499999,2,G3,1098.9510000000002,-5.062900000000014,244.89159999999976,73.0,21.0,3.0,30.0,12.0,350.0,7.0,0.0,1.0,8.0,374.82,503.8422013838928,2.887995836259204e-06,3980.640367115373,1,7742,training
-A-3733,methyl 3-methylbut-2-enoate,"InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3",FZIBCCGGICGWBP-UHFFFAOYSA-N,COC(=O)C=C(C)C,-1.4140004112,0.0,1,G1,114.144,1.1256,31.446999999999985,8.0,2.0,0.0,2.0,1.0,46.0,0.0,0.0,0.0,0.0,26.3,49.14942589717898,3.7016454312284,109.6969428639286,1,7742,training
-A-3735,"Benzoic acid, 2-hydroxy-5-[[4-[[4-[[8-hydroxy-7-[[4-[(8-hydroxy-3,6-disulfo-1-naphthalenyl)azo]-2-methoxy-5-methylphenyl]azo]-3,6-disulfo-1-naphthalenyl]amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]phenyl]azo]-, pentasodium salt","InChI=1S/C50H38N12O18S4.5Na/c1-24-14-36(41(80-2)23-35(24)59-61-38-21-32(82(71,72)73)15-25-16-33(83(74,75)76)22-40(64)43(25)38)60-62-45-42(84(77,78)79)18-26-17-31(81(68,69)70)20-37(44(26)46(45)65)53-50-55-48(51-27-6-4-3-5-7-27)54-49(56-50)52-28-8-10-29(11-9-28)57-58-30-12-13-39(63)34(19-30)47(66)67;;;;;/h3-23,63-65H,1-2H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H3,51,52,53,54,55,56);;;;;/q;5*+1/p-5",HTPJPKXFBLUBPI-UHFFFAOYSA-I,[Na+].[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2cc(cc3cc(cc(O)c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(C)cc1N=Nc4c(O)c5c(Nc6nc(Nc7ccccc7)nc(Nc8ccc(cc8)N=Nc9ccc(O)c(c9)C([O-])=O)n6)cc(cc5cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O,-2.4833879664,0.0,1,G1,1333.0979999999995,-6.9112800000000245,288.3338000000002,89.0,30.0,6.0,39.0,18.0,430.0,9.0,0.0,0.0,9.0,487.77,614.9145322817291,3.3855945265858e-06,4792.659164267684,1,7742,training
-A-3737,"3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid","InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)",VEMGKBUHUTYHHA-UHFFFAOYSA-N,CC1=NN(C(=O)C1)c2cccc(c2)[S](O)(=O)=O,-1.7718215434,0.0,1,G1,254.267,1.0459,61.46860000000002,17.0,4.0,1.0,7.0,2.0,90.0,1.0,0.0,1.0,2.0,87.03999999999999,98.300790709937,2.446226843006028,606.48684222829,1,7742,training
-A-3738,3-methylbut-2-en-1-yl acetate,"InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3",XXIKYCPRDXIMQM-UHFFFAOYSA-N,CC(=O)OCC=C(C)C,-1.4743213171,0.0,1,G1,128.171,1.5157,36.06399999999999,9.0,2.0,0.0,2.0,2.0,52.0,0.0,0.0,0.0,0.0,26.3,55.51436801157559,3.3050429936972368,120.8778405585776,1,7742,training
-A-3739,"N,N-dimethyloctanamide","InChI=1S/C10H21NO/c1-4-5-6-7-8-9-10(12)11(2)3/h4-9H2,1-3H3",VHRUBWHAOUIMDW-UHFFFAOYSA-N,CCCCCCCC(=O)N(C)C,-1.6002483409,0.0,1,G1,171.284,2.4351000000000003,52.07000000000004,12.0,1.0,0.0,2.0,6.0,72.0,0.0,0.0,0.0,0.0,20.31,75.94508582764615,3.143237500372718,121.0069869280358,1,7742,training
-A-3741,heptan-2-one,"InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3",CATSNJVOTSVZJV-UHFFFAOYSA-N,CCCCCC(C)=O,-1.4333383705,0.012272471566661,3,G5,114.188,2.1557000000000004,34.822999999999986,8.0,1.0,0.0,1.0,4.0,48.0,0.0,0.0,0.0,0.0,17.07,51.09042581425296,2.822354554248032,66.78707744334402,1,7742,training
-A-3742,2-methylpentanal,"InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3",FTZILAQGHINQQR-UHFFFAOYSA-N,CCCC(C)C=O,-1.3774493615,0.0073616283999999,2,G3,100.161,1.6215,30.13599999999998,7.0,1.0,0.0,1.0,3.0,42.0,0.0,0.0,0.0,0.0,17.07,44.72548369985635,2.9843602328703267,50.14170945007629,1,7742,training
-A-3746,"2,2-bis[(prop-2-en-1-yloxy)methyl]butan-1-ol","InChI=1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,13H,1-2,6-11H2,3H3",BDKDHWOPFRTWPP-UHFFFAOYSA-N,CCC(CO)(COCC=C)COCC=C,-1.7182484471,0.0,1,G1,214.30499999999995,1.7803,61.84180000000004,15.0,3.0,1.0,3.0,10.0,88.0,0.0,0.0,0.0,0.0,38.69,92.3957324330335,4.031291400763908,157.70604521880497,1,7742,training
-A-3749,N-butylbutan-1-amine,"InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3",JQVDAXLFBXTEQA-UHFFFAOYSA-N,CCCCNCCCC,-1.5039654481,0.0386916965789481,3,G5,129.247,2.1762,42.68570000000001,9.0,1.0,1.0,1.0,6.0,56.0,0.0,0.0,0.0,0.0,12.03,58.84370801221385,2.595082706793886,37.83229392178728,1,7742,training
-A-3751,"(1-methyl-1,2-ethanediyl)bis[oxy(methyl-2,1-ethanediyl)] diacrylate","InChI=1S/C15H24O6/c1-6-14(16)20-12(4)9-18-8-11(3)19-10-13(5)21-15(17)7-2/h6-7,11-13H,1-2,8-10H2,3-5H3",ZDQNWDNMNKSMHI-UHFFFAOYSA-N,CC(COCC(C)OC(=O)C=C)OCC(C)OC(=O)C=C,-1.8755690909,0.0,1,G1,300.35100000000006,1.6434999999999995,77.73500000000004,21.0,6.0,0.0,6.0,11.0,120.0,0.0,0.0,0.0,0.0,71.06,125.24645968312862,3.725988309618797,352.0730051449225,1,7742,training
-A-3754,2-(dibutylamino)ethan-1-ol,"InChI=1S/C10H23NO/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,3-10H2,1-2H3",IWSZDQRGNFLMJS-UHFFFAOYSA-N,CCCCN(CCO)CCCC,-1.6367385713999998,0.0,1,G1,173.29999999999995,1.8809,53.34180000000004,12.0,2.0,1.0,2.0,8.0,74.0,0.0,0.0,0.0,0.0,23.47,76.57779747979839,3.396054517491409,77.9077646698008,1,7742,training
-A-3757,sodium 3-[(dimethylcarbamothioyl)sulfanyl]propane-1-sulfonate,"InChI=1S/C6H13NO3S3.Na/c1-7(2)6(11)12-4-3-5-13(8,9)10;/h3-5H2,1-2H3,(H,8,9,10);/q;+1/p-1",ALXDAYUOWUEKLS-UHFFFAOYSA-M,[Na+].CN(C)C(=S)SCCC[S]([O-])(=O)=O,0.1779035996,0.0,1,G1,265.357,-2.494599999999997,57.92420000000004,14.0,5.0,0.0,8.0,4.0,78.0,0.0,0.0,0.0,0.0,60.44,116.84772117533862,0.0,265.49529453537843,1,7742,training
-A-3760,"tetrasodium 4-amino-5-hydroxy-6-[(E)-2-{2-methoxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-[(E)-2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C27H27N5O20S6.4Na/c1-50-20-7-6-18(54(36,37)11-9-52-58(47,48)49)14-19(20)30-32-26-22(56(41,42)43)13-15-12-21(55(38,39)40)25(24(28)23(15)27(26)33)31-29-16-2-4-17(5-3-16)53(34,35)10-8-51-57(44,45)46;;;;/h2-7,12-14,30H,8-11,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;4*+1/p-4/b31-29?,32-26+;;;;",VPXBRNMQOUKIMZ-BKYDQJEUSA-J,[Na+].[Na+].[Na+].[Na+].COc1ccc(cc1N\N=C/2C(=O)c3c(N)c(N=Nc4ccc(cc4)[S](=O)(=O)CCO[S]([O-])(=O)=O)c(cc3C=C2[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S](=O)(=O)CCO[S]([O-])(=O)=O,-0.4161044822999999,0.0,1,G1,1021.8580000000004,-12.33560000000002,190.8959999999998,62.0,25.0,2.0,35.0,17.0,316.0,3.0,0.0,1.0,4.0,416.97,442.6757304419496,9.302489688819952e-06,2969.059235337072,1,7742,training
-A-3762,3-amino-4-methylbenzamide,"InChI=1S/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)",VYBKAZXQKUFAHG-UHFFFAOYSA-N,Cc1ccc(cc1N)C(N)=O,-0.5767319197,0.0,1,G1,150.18099999999998,0.6761200000000003,44.109300000000005,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,69.11,65.00259084235937,3.1515496683060507,294.1435742307893,1,7742,training
-A-3769,"5-(benzoylamino)-4-hydroxy-3-[[1-sulpho-6-[[2-(sulphooxy)ethyl]sulphonyl]-2-naphthyl]azo]naphthalene-2,7-disulphonic acid, sodium salt","InChI=1S/C29H23N3O17S5.4Na/c33-27-25-18(13-20(51(37,38)39)15-23(25)30-29(34)16-4-2-1-3-5-16)14-24(52(40,41)42)26(27)32-31-22-9-6-17-12-19(7-8-21(17)28(22)53(43,44)45)50(35,36)11-10-49-54(46,47)48;;;;/h1-9,12-15,31H,10-11H2,(H,30,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b32-26+;;;;",LWOVLHCKRPSUIB-CICQTRKRSA-J,[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)OCC[S](=O)(=O)c1ccc2c(ccc(N\N=C/3C(=O)c4c(NC(=O)c5ccccc5)cc(cc4C=C3[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2[S]([O-])(=O)=O)c1,-0.3893149412,0.0,1,G1,933.7700000000004,-11.282700000000023,181.47599999999983,58.0,19.0,2.0,29.0,12.0,286.0,4.0,0.0,1.0,5.0,342.73,419.4907337701833,4.204996193406231e-06,2912.1515805553954,1,7742,training
-A-3771,"tetrasodium 2,2'-ethene-1,2-diylbis[5-({4-morpholin-4-yl-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]","InChI=1S/C28H29N7O10S3.C14H17N5O4S.4Na/c1-29-21-6-4-18(24(16-21)47(39,40)41)2-3-19-5-7-22(17-25(19)48(42,43)44)31-27-32-26(33-28(34-27)35-12-14-45-15-13-35)30-20-8-10-23(11-9-20)46(36,37)38;1-10-15-13(18-14(16-10)19-6-8-23-9-7-19)17-11-2-4-12(5-3-11)24(20,21)22;;;;/h2-11,16-17,29H,12-15H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,30,31,32,33,34);2-5H,6-9H2,1H3,(H,20,21,22)(H,15,16,17,18);;;;/p-4/b3-2+;;;;;",XQESDAXKAMZHMR-YWURNZKTSA-J,[Na].[Na].[Na].[Na].CNc1ccc(/C=C/c2ccc(Nc3nc(Nc4ccc(cc4)[S]([O-])(=O)=O)nc(n3)N5CCOCC5)cc2[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O.Cc6nc(Nc7ccc(cc7)[S]([O-])(=O)=O)nc(n6)N8CCOCC8,-0.4843358104999999,0.0,1,G1,1159.0960000000002,1.260920000000003,279.4146000000001,76.0,26.0,4.0,34.0,15.0,386.0,6.0,2.0,2.0,8.0,379.19999999999993,526.8329822874045,4.596428144482658e-07,3440.3273659005235,1,7742,training
-A-3773,"4-methylbenzene-1,3-diamine","InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3",VOZKAJLKRJDJLL-UHFFFAOYSA-N,Cc1ccc(N)cc1N,-0.5071845321,0.0,1,G1,122.17100000000002,1.15942,40.0038,9.0,2.0,2.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,52.04,54.476126627918994,3.171678030440915,218.15617759993404,1,7742,training
-A-3774,diaminotoluene,"InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3",OBCSAIDCZQSFQH-UHFFFAOYSA-N,Cc1cc(N)ccc1N,-0.5071845321,0.0763050816,2,G3,122.171,1.15942,40.0038,9.0,2.0,2.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,52.04,54.476126627919,3.171678030440916,218.15617759993404,1,7742,training
-A-3775,Cobalt sulfate heptahydrate,"InChI=1S/Co.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2",MEYVLGVRTYSQHI-UHFFFAOYSA-L,O.O.O.O.O.O.O.[Co++].[O-][S]([O-])(=O)=O,0.1271332296,0.0,1,G1,281.10100000000006,-7.113399999999995,35.7712,13.0,4.0,0.0,13.0,0.0,95.0,0.0,0.0,0.0,0.0,300.76,83.69149003209078,-2.8571428424107142e-09,93.2586863990795,1,7742,training
-A-3776,sodium (dimethylcarbamothioyl)sulfanide,"InChI=1S/C3H7NS2.Na/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1",VMSRVIHUFHQIAL-UHFFFAOYSA-M,[Na+].CN(C)C([S-])=S,0.4168921924,0.0,1,G1,143.212,-2.6161999999999983,33.65,7.0,2.0,0.0,4.0,0.0,36.0,0.0,0.0,0.0,0.0,3.24,77.15621546014468,0.0,63.95524697820139,1,7742,training
-A-3778,tris[4-(diethylamino)phenyl]methylium acetate,"InChI=1S/C31H42N3.C2H4O2/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;1-2(3)4/h13-24H,7-12H2,1-6H3;1H3,(H,3,4)/q+1;/p-1",CBMNJIRTNNMVJC-UHFFFAOYSA-M,CCN(CC)c1ccc(cc1)[C+](c2ccc(cc2)N(CC)CC)c3ccc(cc3)N(CC)CC.CC([O-])=O,-0.1395608978999999,0.0,1,G1,515.7420000000004,6.000590000000006,161.23899999999966,38.0,5.0,0.0,5.0,12.0,204.0,3.0,0.0,0.0,3.0,49.85,230.2608112639533,1.1814700948742671e-06,930.7842165627596,1,7742,training
-A-3786,(2Z)-4-butoxy-4-oxobut-2-enoic acid,"InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-",UTOVMEACOLCUCK-PLNGDYQASA-N,CCCCOC(=O)\C=C/C(O)=O,-0.6677809794,0.0,1,G1,172.17999999999998,0.9705,42.64280000000001,12.0,3.0,1.0,4.0,5.0,68.0,0.0,0.0,0.0,0.0,63.6,70.83506597821197,3.5265840834033573,183.4968817653618,1,7742,training
-A-3788,5-[(2-hydroxyethyl)amino]-2-methylphenol,"InChI=1S/C9H13NO2/c1-7-2-3-8(6-9(7)12)10-4-5-11/h2-3,6,10-12H,4-5H2,1H3",YGRFRBUGAPOJDU-UHFFFAOYSA-N,Cc1ccc(NCCO)cc1O,-0.6550553282,0.0,1,G1,167.20800000000003,1.1048199999999997,48.41930000000003,12.0,3.0,3.0,3.0,3.0,66.0,1.0,0.0,0.0,1.0,52.49,71.66455915068684,2.686708199076686,260.70548992551977,1,7742,training
-A-3789,"p-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid, sodium salt","InChI=1S/C20H22N4O11S3.2Na/c1-12-10-16(17(34-3)11-18(12)36(26,27)9-8-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-4-6-15(7-5-14)37(28,29)30;;/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2",VMRASBDRVJTOLR-UHFFFAOYSA-L,[Na+].[Na+].COc1cc(c(C)cc1N=NC2C(=NN(C2=O)c3ccc(cc3)[S]([O-])(=O)=O)C)[S](=O)(=O)CCO[S]([O-])(=O)=O,-0.2390039262,0.0,1,G1,634.5780000000002,-4.95877999999999,128.7372,40.0,14.0,0.0,20.0,10.0,206.0,2.0,0.0,1.0,3.0,224.39,274.7813591903995,3.999995446338762e-06,1644.8770014868203,1,7742,training
-A-3793,sodium 4-[(3-amino-4-methylbenzoyl)amino]benzenesulfonate,"InChI=1S/C14H14N2O4S.Na/c1-9-2-3-10(8-13(9)15)14(17)16-11-4-6-12(7-5-11)21(18,19)20;/h2-8H,15H2,1H3,(H,16,17)(H,18,19,20);/q;+1/p-1",QJGAGCZWQGHNDW-UHFFFAOYSA-M,[Na+].Cc1ccc(cc1N)C(=O)Nc2ccc(cc2)[S]([O-])(=O)=O,-0.9492775868,0.0,1,G1,328.32500000000005,-1.2623799999999985,77.94980000000002,22.0,5.0,2.0,8.0,3.0,110.0,2.0,0.0,0.0,2.0,112.32,150.31169216777138,2.419998158509773e-06,788.9901782638012,1,7742,training
-A-3794,ethyl 2-methylbut-3-enoate,"InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4,6H,1,5H2,2-3H3",WDCCXADRWCXXOR-UHFFFAOYSA-N,CCOC(=O)C(C)C=C,-1.5763108556999998,0.0,1,G1,128.17099999999996,1.3716000000000002,35.99399999999999,9.0,2.0,0.0,2.0,3.0,52.0,0.0,0.0,0.0,0.0,26.3,55.514368011575584,3.583388067911339,107.48377837619049,1,7742,training
-A-3795,N-methylhydrazinecarbothioamide,"InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)",PTVZQOAHCSKAAS-UHFFFAOYSA-N,CNC(=S)NN,-0.465572855,1.4760382238499998,2,G2,105.166,-1.0459999999999996,28.98080000000001,6.0,2.0,3.0,4.0,0.0,36.0,0.0,0.0,0.0,0.0,50.08,41.87272447389481,2.9881608821342693,46.75488750216347,1,7742,training
-A-3799,naphthalene-2-sulfonic acid,"InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)",KVBGVZZKJNLNJU-UHFFFAOYSA-N,O[S](=O)(=O)c1ccc2ccccc2c1,0.230443278,0.7825525786862126,3,G4,208.238,2.0865,53.76260000000002,14.0,2.0,1.0,4.0,1.0,72.0,2.0,0.0,0.0,2.0,54.37,81.7417036612728,2.749372328291261,572.6917341665245,1,7742,training
-A-3804,dimethyl 2-methylenesuccinate,"InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3",ZWWQRMFIZFPUAA-UHFFFAOYSA-N,COC(=O)CC(=C)C(=O)OC,-0.653770318,0.0,1,G1,158.153,0.2786999999999999,37.78900000000001,11.0,4.0,0.0,4.0,3.0,62.0,0.0,0.0,0.0,0.0,52.60000000000001,64.78943534112624,3.875936632522977,182.8795951073149,1,7742,training
-A-3805,2-(2-phenoxyethoxy)ethan-1-ol,"InChI=1S/C10H14O3/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5,11H,6-9H2",ZUAURMBNZUCEAF-UHFFFAOYSA-N,OCCOCCOc1ccccc1,-0.7165256146,0.0,1,G1,182.219,1.0743000000000005,49.84180000000004,13.0,3.0,1.0,3.0,6.0,72.0,1.0,0.0,0.0,1.0,38.69,77.91249578829317,2.0653801840299586,210.6696599304805,1,7742,training
-A-3806,"7-hydroxy-3,7-dimethyloctanal","InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3",WPFVBOQKRVRMJB-UHFFFAOYSA-N,CC(CCCC(C)(C)O)CC=O,-0.6921365673000001,0.0,1,G1,172.268,2.1527000000000003,49.99380000000003,12.0,2.0,1.0,2.0,6.0,72.0,0.0,0.0,0.0,0.0,37.3,74.97948590963878,3.3646911205899195,124.29049405545332,1,7742,training
-A-3807,N-propylpropan-1-amine,"InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3",WEHWNAOGRSTTBQ-UHFFFAOYSA-N,CCCNCCC,-0.461082427,0.1119412135,2,G3,101.193,1.396,33.45169999999999,7.0,1.0,1.0,1.0,4.0,44.0,0.0,0.0,0.0,0.0,12.03,46.11382378342063,2.447472887876344,23.36099039894992,1,7742,training
-A-3808,aniline,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",PAYRUJLWNCNPSJ-UHFFFAOYSA-N,Nc1ccccc1,-0.4250168953,0.0061172282499999,2,G3,93.129,1.2688,30.8544,7.0,1.0,1.0,1.0,0.0,36.0,1.0,0.0,0.0,1.0,26.02,42.77129381650968,3.0214653097240864,134.10736969541455,1,7742,training
-A-3811,sodium hydrogen-5-sulphoisophthalate,"InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1",YXTFRJVQOWZDPP-UHFFFAOYSA-M,[Na+].OC(=O)c1cc(cc(c1)[S]([O-])(=O)=O)C(O)=O,0.1093959475,0.0,1,G1,268.178,-3.008899999999999,48.323800000000006,17.0,5.0,2.0,9.0,3.0,86.0,1.0,0.0,0.0,1.0,131.8,118.11483468552233,2.559999044800369e-06,530.9864682954485,1,7742,training
-A-3812,"hexasodium 8-{[(2E)-6-chloro-4-[(4-{[(4Z)-6-chloro-4-({8-oxido-6-sulfo-3-sulfonato-7-[(E)-2-(2-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}imino)-4,5-dihydro-1,3,5-triazin-2-yl]amino}phenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-3-sulfo-6-sulfonato-2-[(E)-2-(2-sulfonatophenyl)diazen-1-yl]naphthalen-1-olate","InChI=1S/C44H30Cl2N14O20S6.6Na/c45-39-51-41(55-43(53-39)49-27-17-23(81(63,64)65)13-19-15-31(85(75,76)77)35(37(61)33(19)27)59-57-25-5-1-3-7-29(25)83(69,70)71)47-21-9-11-22(12-10-21)48-42-52-40(46)54-44(56-42)50-28-18-24(82(66,67)68)14-20-16-32(86(78,79)80)36(38(62)34(20)28)60-58-26-6-2-4-8-30(26)84(72,73)74;;;;;;/h1-18,57-58H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,47,49,51,53,55)(H2,48,50,52,54,56);;;;;;/q;6*+1/p-6/b59-35-,60-36-;;;;;;",MPEFHPPVCSSFRQ-IGHLAAJMSA-H,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1cc(Nc2nc(Cl)nc(Nc3ccc(Nc4nc(Cl)nc(Nc5cc(cc6C=C(/C(=N/Nc7ccccc7[S]([O-])(=O)=O)C(=O)c56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n4)cc3)n2)c8C(=O)C(=N/Nc9ccccc9[S]([O-])(=O)=O)\C(=Cc8c1)[S]([O-])(=O)=O,-0.6303809029,0.0,1,G1,1470.0020000000002,-14.92079999999998,292.99240000000015,92.0,34.0,6.0,48.0,18.0,446.0,7.0,0.0,2.0,9.0,551.5799999999999,662.832405349511,3.6816609778588262e-06,4685.129637636957,1,7742,training
-A-3817,methyl(triphenyl)phosphonium bromide,"InChI=1S/C19H18P.BrH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/q+1;/p-1",LSEFCHWGJNHZNT-UHFFFAOYSA-M,[Br-].C[P+](c1ccccc1)(c2ccccc2)c3ccccc3,-0.0189230333,0.0,1,G1,357.2310000000001,0.6143000000000012,91.07200000000005,21.0,0.0,0.0,2.0,3.0,106.0,3.0,0.0,0.0,3.0,0.0,137.5078162188383,1.6133324306005218e-06,569.0392460507381,1,7742,training
-A-3820,"trisodium 7-{2-[2-(carbamoylamino)-4-{[4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}amino)-6-fluoro-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl}naphthalene-1,3,6-trisulfonate","InChI=1S/C26H26FN9O13S4.3Na/c1-2-50(38,39)8-7-49-6-5-29-25-32-23(27)33-26(34-25)30-15-3-4-18(19(11-15)31-24(28)37)35-36-20-13-17-14(10-22(20)53(46,47)48)9-16(51(40,41)42)12-21(17)52(43,44)45;;;/h2-4,9-13H,1,5-8H2,(H3,28,31,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,32,33,34);;;/q;3*+1/p-3",BTCMRMVIDXSNEW-UHFFFAOYSA-K,[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(F)nc(NCCOCC[S](=O)(=O)C=C)n2)ccc1N=Nc3cc4c(cc(cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc3[S]([O-])(=O)=O,-0.4145597239,0.0,1,G1,885.7560000000004,-7.475400000000016,178.02189999999982,56.0,20.0,4.0,30.0,16.0,284.0,4.0,0.0,0.0,4.0,357.54,384.37955487963865,5.226659728509766e-06,2607.263526807264,1,7742,training
-A-3822,hydroxyazanium chloride,"InChI=1S/ClH.H3NO/c;1-2/h1H;2H,1H2",WTDHULULXKLSOZ-UHFFFAOYSA-N,[H+].[Cl-].NO,0.6895503556999999,0.0,1,G1,69.491,-3.5492,7.0859,3.0,2.0,2.0,3.0,0.0,22.0,0.0,0.0,0.0,0.0,46.25,26.1003634841646,-4.9999999750000005e-09,8.0,1,7742,training
-A-3825,N-(prop-2-enamidomethyl)prop-2-enamide,"InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)",ZIUHHBKFKCYYJD-UHFFFAOYSA-N,C=CC(=O)NCNC(=O)C=C,-0.6552426764,0.0,1,G1,154.16899999999998,-0.4517000000000002,41.546400000000006,11.0,2.0,2.0,4.0,4.0,60.0,0.0,0.0,0.0,0.0,58.2,64.9724662171443,3.4121905349590214,166.87959510731497,1,7742,training
-A-3830,L-sorbosonic acid,"InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1",VBUYCZFBVCCYFD-NUNKFHFFSA-N,OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O,0.2373207652,0.0,1,G1,194.139,-3.2849,37.749,13.0,6.0,5.0,7.0,5.0,76.0,0.0,0.0,0.0,0.0,135.29000000000002,72.85817456088017,4.327344284336427,201.1594480971451,1,7742,training
-A-3832,tris(2-hydroxyethanaminium) citrate,"InChI=1S/C6H8O7.3C2H7NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*3-1-2-4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*4H,1-3H2",USDOPHAAWSJWLS-UHFFFAOYSA-N,[NH3+]CCO.[NH3+]CCO.[NH3+]CCO.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,-0.0501601163999999,0.0,1,G1,375.37500000000017,-10.590800000000009,73.7275,25.0,10.0,7.0,13.0,8.0,152.0,0.0,0.0,0.0,0.0,284.23,143.83498240332148,-1.4999999707265638e-07,309.5929112803502,1,7742,training
-A-3833,sodium 2-[(2-aminoethyl)amino]ethanesulfonate,"InChI=1S/C4H12N2O3S.Na/c5-1-2-6-3-4-10(7,8)9;/h6H,1-5H2,(H,7,8,9);/q;+1/p-1",VRRABDXZDGRGPC-UHFFFAOYSA-M,[Na+].NCCNCC[S]([O-])(=O)=O,0.2445359542,0.0,1,G1,190.2,-4.9160999999999975,36.48830000000001,11.0,5.0,2.0,7.0,5.0,62.0,0.0,0.0,0.0,0.0,95.25,88.76586588439268,0.0,170.1759840983413,1,7742,training
-A-3834,"trisodium 2-[(E)-2-{4-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfonatonaphthalen-1-yl}diazen-1-yl]-2,5-dimethylphenyl}diazen-1-yl]benzene-1,4-disulfonate","InChI=1S/C27H22ClN9O9S3.3Na/c1-13-11-20(36-37-21-12-15(47(38,39)40)6-9-22(21)48(41,42)43)14(2)10-19(13)35-34-17-7-8-18(30-27-32-25(28)31-26(29)33-27)24-16(17)4-3-5-23(24)49(44,45)46;;;/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H3,29,30,31,32,33);;;/q;3*+1/p-3",QODWDUXKFKJVCQ-UHFFFAOYSA-K,[Na+].[Na+].[Na+].Cc1cc(N=Nc2cc(ccc2[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(C)cc1N=Nc3ccc(Nc4nc(N)nc(Cl)n4)c5c3cccc5[S]([O-])(=O)=O,-0.3869456913,0.0,1,G1,814.1269999999998,-3.8240599999999976,171.07969999999983,52.0,18.0,2.0,25.0,9.0,254.0,5.0,0.0,0.0,5.0,297.76,367.8858601357954,3.121107834046153e-06,2562.6944939041164,1,7742,training
-A-3835,potassium 3-(acryloyloxy)propane-1-sulfonate,"InChI=1S/C6H10O5S.K/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1",VSFOXJWBPGONDR-UHFFFAOYSA-M,[K+].[O-][S](=O)(=O)CCCOC(=O)C=C,1.1562683245,0.0,1,G1,232.29799999999997,-3.345099999999997,40.33720000000001,13.0,5.0,0.0,7.0,5.0,70.0,0.0,0.0,0.0,0.0,83.5,119.7006266025822,0.0,258.1981764922963,1,7742,training
-A-3836,"trisodium 1-amino-4-[[3-[[4-chloro-6-[(3-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate","InChI=1S/C32H26ClN7O11S3.3Na/c1-13-25(36-20-12-21(53(46,47)48)24(34)23-22(20)27(41)18-9-4-5-10-19(18)28(23)42)14(2)29(54(49,50)51)15(3)26(13)37-32-39-30(33)38-31(40-32)35-16-7-6-8-17(11-16)52(43,44)45;;;/h4-12,36H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,35,37,38,39,40);;;/q;3*+1/p-3",ZUCXUTRTSQLRCV-UHFFFAOYSA-K,[Na+].[Na+].[Na+].Cc1c(Nc2nc(Cl)nc(Nc3cccc(c3)[S]([O-])(=O)=O)n2)c(C)c(c(C)c1Nc4cc(c(N)c5C(=O)c6ccccc6C(=O)c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.4244279852,0.0,1,G1,882.1980000000001,-5.237039999999996,189.83109999999985,57.0,18.0,4.0,25.0,9.0,280.0,5.0,0.0,1.0,6.0,306.5199999999999,396.87949787811,2.900830050697381e-06,2850.792290516484,1,7742,training
-A-3837,"trisodium 1-amino-4-{[3-({4-chloro-6-[(2-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2,4,6-trimethyl-5-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C32H26ClN7O11S3.3Na/c1-13-25(35-19-12-21(53(46,47)48)24(34)23-22(19)27(41)16-8-4-5-9-17(16)28(23)42)14(2)29(54(49,50)51)15(3)26(13)37-32-39-30(33)38-31(40-32)36-18-10-6-7-11-20(18)52(43,44)45;;;/h4-12,35H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,36,37,38,39,40);;;/q;3*+1/p-3",GWZGQKXBZOLBKS-UHFFFAOYSA-K,[Na+].[Na+].[Na+].Cc1c(Nc2nc(Cl)nc(Nc3ccccc3[S]([O-])(=O)=O)n2)c(C)c(c(C)c1Nc4cc(c(N)c5C(=O)c6ccccc6C(=O)c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.4244279852,0.0,1,G1,882.1980000000001,-5.237039999999996,189.83109999999985,57.0,18.0,4.0,25.0,9.0,280.0,5.0,0.0,1.0,6.0,306.5199999999999,396.87949787811,2.90083009134172e-06,2850.792290516484,1,7742,training
-A-3842,4-fluoroaniline,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",KRZCOLNOCZKSDF-UHFFFAOYSA-N,Nc1ccc(F)cc1,-0.5272743845000001,0.0,1,G1,111.119,1.4079,30.8124,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,26.02,46.93682921943592,3.0324555320336755,147.38833891467198,1,7742,training
-A-3846,"hexasodium;(3~{Z})-5-[[4-morpholin-4-yl-6-[4-[(~{E})-2-[4-[[4-morpholin-4-yl-6-[[(7~{Z})-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate","InChI=1S/C60H52N16O22S6.6Na/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38;;;;;;/h1-16,25-32,71-72H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;/q;6*+1/p-6/b12-11+,73-51+,74-52+;;;;;;",XGUYBIZUGAOMJN-NSVLGCOKSA-H,C1N(CCOC1)C2=NC(=NC(=N2)NC3=C4C(=O)/C(=N/NC5=CC=CC=C5)/C(=CC4=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC(=C(C=C6)/C=C/C7=C(C=C(C=C7)NC8=NC(=NC(=N8)N9CCOCC9)NC1=C2C(=O)/C(=N/NC3=CC=CC=C3)/C(=CC2=CC(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],-1.144796153,0.0,1,G1,1673.4599999999998,-14.383999999999965,364.4064000000005,110.0,38.0,6.0,50.0,22.0,540.0,8.0,2.0,4.0,12.0,576.52,759.9778807059556,3.148803105431178e-06,5449.668544445633,1,7742,training
-A-3850,"sodium 3,5-bis(methoxycarbonyl)benzene-1-sulfonate","InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1",LLHSEQCZSNZLRI-UHFFFAOYSA-M,[Na+].COC(=O)c1cc(cc(c1)[S]([O-])(=O)=O)C(=O)OC,-0.9664819924,0.0,1,G1,296.232,-2.832099999999998,57.08420000000002,19.0,7.0,0.0,9.0,3.0,98.0,1.0,0.0,0.0,1.0,109.8,131.48334186893726,3.239998428600798e-06,559.645773030434,1,7742,training
-A-3853,dilithium pentanedioate,"InChI=1S/C5H8O4.2Li/c6-4(7)2-1-3-5(8)9;;/h1-3H2,(H,6,7)(H,8,9);;/q;2*+1/p-2",PLYZFCVUMQOYCR-UHFFFAOYSA-L,[Li+].[Li+].[O-]C(=O)CCCC([O-])=O,0.3427540765999999,0.0,1,G1,143.981,-8.335500000000003,23.86499999999999,11.0,4.0,0.0,6.0,4.0,52.0,0.0,0.0,0.0,0.0,80.25999999999999,88.7056622417604,-3.199999663000036e-07,111.65082519882904,1,7742,training
-A-3855,5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid,"InChI=1S/C14H12O6S.Na/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9;/h2-8,15H,1H3,(H,17,18,19);/q;+1/p-1",KJCLYACXIWMFCC-UHFFFAOYSA-M,[Na+].COc1cc(O)c(cc1[S]([O-])(=O)=O)C(=O)c2ccccc2,-0.022384851,0.0,1,G1,330.293,-1.4600999999999982,72.49650000000003,22.0,6.0,1.0,8.0,4.0,110.0,2.0,0.0,0.0,2.0,103.73,149.3297182688534,2.4199984602760167e-06,786.4804032594743,1,7742,training
-A-3858,"2,2,4-trimethylpentane-1,3-diol","InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3",JCTXKRPTIMZBJT-UHFFFAOYSA-N,CC(C)C(O)C(C)(C)CO,-0.6667259261999999,0.1097870369,2,G3,146.23,1.0218,41.7116,10.0,2.0,2.0,2.0,3.0,62.0,0.0,0.0,0.0,0.0,40.46,62.88231333299781,4.034118241181464,97.43071362054202,1,7742,training
-A-3865,2-Ethylhexyl (2S)-2-hydroxypropanoate,"InChI=1S/C11H22O3/c1-4-6-7-10(5-2)8-14-11(13)9(3)12/h9-10,12H,4-8H2,1-3H3/t9-,10?/m0/s1",FECDACOUYKFOOP-RGURZIINSA-N,CCCCC(CC)COC(=O)[C@H](C)O,-2.6735257097,0.0,1,G1,202.294,2.1268000000000007,55.94580000000005,14.0,3.0,1.0,3.0,7.0,84.0,0.0,0.0,0.0,0.0,46.53,86.45797325354226,3.661036491276099,154.61163365355597,1,7742,training
-A-3866,cyclopentanone,InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2,BGTOWKSIORTVQH-UHFFFAOYSA-N,O=C1CCCC1,0.5536775573,0.0,1,G1,84.11800000000001,1.1295,23.47499999999999,6.0,1.0,0.0,1.0,0.0,34.0,0.0,1.0,1.0,1.0,17.07,37.35471043193051,2.3673518510178746,58.33869642763737,1,7742,training
-A-3873,N-isopropyl-2-methylacrylamide,"InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9)",YQIGLEFUZMIVHU-UHFFFAOYSA-N,CC(C)NC(=O)C(C)=C,-0.6201428843,0.0,1,G1,127.18699999999998,1.0871,38.0927,9.0,1.0,1.0,2.0,2.0,52.0,0.0,0.0,0.0,0.0,29.1,55.950684965676736,3.6474246915365,126.8778405585776,1,7742,training
-A-3874,"disodium 2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]","InChI=1S/C36H36N12O8S2.2Na/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26;;/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2/b12-11+;;",HIMNALZNLAOESZ-YHPRVSEPSA-L,[Na+].[Na+].OCCNc1nc(Nc2ccccc2)nc(Nc3ccc(\C=C\c4ccc(Nc5nc(NCCO)nc(Nc6ccccc6)n5)cc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)n1,-1.4592143997,0.0,1,G1,872.8580000000002,-2.173999999999989,214.55819999999977,60.0,20.0,8.0,24.0,18.0,300.0,6.0,0.0,0.0,6.0,304.38,388.5065235612368,3.9689907482100366e-06,2455.93598466154,1,7742,training
-A-3875,2-(2-ethoxyethoxy)-2-methylpropane,"InChI=1S/C8H18O2/c1-5-9-6-7-10-8(2,3)4/h5-7H2,1-4H3",NUNQKTCKURIZQX-UHFFFAOYSA-N,CCOCCOC(C)(C)C,-0.6879152253,0.0455402347,2,G3,146.23,1.838,42.198000000000015,10.0,2.0,0.0,2.0,4.0,62.0,0.0,0.0,0.0,0.0,18.46,63.52093628761955,3.0437584089734577,73.81700155456723,1,7742,training
-A-3876,3-methoxybutyl acetate,"InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3",QMYGFTJCQFEDST-UHFFFAOYSA-N,COC(C)CCOC(C)=O,-0.6877845281999999,0.4728193796494214,3,G5,146.18599999999998,0.9745,37.721,10.0,3.0,0.0,3.0,4.0,60.0,0.0,0.0,0.0,0.0,35.53,61.31751627326672,3.110465475982731,101.02434166397532,1,7742,training
-A-3877,"Sulfuric acid, mono-C12-18-alkyl esters, sodium salts","InChI=1S/C15H32O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18;/h2-15H2,1H3,(H,16,17,18);/q;+1/p-1",SMECTXYFLVLAJE-UHFFFAOYSA-M,[Na+].CCCCCCCCCCCCCCCO[S]([O-])(=O)=O,-1.042005529,0.46040937695,2,G3,330.46599999999995,1.5583999999999996,81.34420000000007,21.0,4.0,0.0,6.0,15.0,122.0,0.0,0.0,0.0,0.0,66.43,153.2130253676996,0.0,294.0487426807373,1,7742,training
-A-3880,tert-butyl 2-methylpropaneperoxoate,"InChI=1S/C8H16O3/c1-6(2)7(9)10-11-8(3,4)5/h6H,1-5H3",PFBLRDXPNUJYJM-UHFFFAOYSA-N,CC(C)C(=O)OOC(C)(C)C,-1.6070025668,0.0,1,G1,160.21299999999997,1.9157,41.768000000000015,11.0,3.0,0.0,3.0,2.0,66.0,0.0,0.0,0.0,0.0,35.53,67.6117537034016,3.636616381160675,132.7628219010314,1,7742,training
-A-3881,"(2,2-dimethoxyethyl)benzene","InChI=1S/C10H14O2/c1-11-10(12-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3",WNJSKZBEWNVKGU-UHFFFAOYSA-N,COC(Cc1ccccc1)OC,-1.6296186709,0.0,1,G1,166.21999999999997,1.848,47.95200000000004,12.0,2.0,0.0,2.0,4.0,66.0,1.0,0.0,0.0,1.0,18.46,73.11826203609715,2.508062494967292,204.33838110546364,1,7742,training
-A-3882,"1,3,5-triazine-2,4,6-triamine phosphate","InChI=1S/C3H6N6.H3O4P/c4-1-7-2(5)9-3(6)8-1;1-5(2,3)4/h(H6,4,5,6,7,8,9);(H3,1,2,3,4)",XFZRQAZGUOTJCS-UHFFFAOYSA-N,Nc1nc(N)nc(N)n1.O[P](O)(O)=O,-1.7594101934,0.0569716761499999,2,G3,224.117,-2.3104,47.3271,14.0,7.0,6.0,11.0,0.0,80.0,1.0,0.0,0.0,1.0,194.48999999999995,78.048162237967,2.917777713588273e-07,292.1874109046766,1,7742,training
-A-3884,"3-[(4-hydroxy-3-methoxyphenyl)methyl]pentane-2,4-dione","InChI=1S/C13H16O4/c1-8(14)11(9(2)15)6-10-4-5-12(16)13(7-10)17-3/h4-5,7,11,16H,6H2,1-3H3",IFGDRUTWCITGHG-UHFFFAOYSA-N,COc1cc(CC(C(C)=O)C(C)=O)ccc1O,-1.7863659491,0.0,1,G1,236.267,1.7374999999999998,63.21480000000004,17.0,4.0,1.0,4.0,5.0,92.0,1.0,0.0,0.0,1.0,63.60000000000001,100.21682110206363,2.9378566391049,423.0456447344207,1,7742,training
-A-3890,diethyl chloromalonate,"InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3",WLWCQKMQYZFTDR-UHFFFAOYSA-N,CCOC(=O)C(Cl)C(=O)OCC,-1.7209723549,0.0,1,G1,194.614,0.7199999999999999,42.907000000000025,12.0,4.0,0.0,5.0,4.0,70.0,0.0,0.0,0.0,0.0,52.60000000000001,75.78230460019216,3.91026523675175,150.7893110651069,1,7742,training
-A-3891,sodium 6-amino-4-hydroxy-5-[(E)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]naphthalene-2-sulfonate,"InChI=1S/C17H12F3N3O4S.Na/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16;/h1-8,21-23H,(H,25,26,27);/q;+1/p-1",GVCNKWIFAPJNDM-UHFFFAOYSA-M,[Na+].[O-][S](=O)(=O)C1=CC(=O)C2=C(NNc3ccccc3C(F)(F)F)C(=N)C=CC2=C1,-2.0686300615,0.0,1,G1,433.3430000000001,-0.5922299999999978,92.96530000000004,29.0,7.0,3.0,12.0,4.0,146.0,1.0,0.0,2.0,3.0,122.18,185.13106727035512,2.999996485170901e-06,1118.9774529529568,1,7742,training
-A-3892,2-(2-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}ethoxy)ethyl 2-methylprop-2-enoate,"InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3",HWSSEYVMGDIFMH-UHFFFAOYSA-N,CC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C,-1.9005552518,0.0,1,G1,286.324,1.2582,73.18400000000004,20.0,6.0,0.0,6.0,11.0,114.0,0.0,0.0,0.0,0.0,71.06,118.881517568732,3.2524378581178746,313.57329118963696,1,7742,training
-A-3895,"2,5-dimethylphenol","InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",NKTOLZVEWDHZMU-UHFFFAOYSA-N,Cc1ccc(C)c(O)c1,-1.5375827569,0.0234720161499999,2,G3,122.167,2.00904,37.5808,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,3.171678030440916,215.80766205433727,1,7742,training
-A-3896,"{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)",UDMBCSSLTHHNCD-UHFFFAOYSA-N,Nc1ncnc2n(cnc12)C3OC(CO[P](O)(O)=O)C(O)C3O,-1.9953026194,0.2273513096999999,2,G3,347.224,-1.8630000000000004,73.65509999999999,23.0,10.0,5.0,13.0,4.0,126.0,2.0,1.0,1.0,3.0,186.07,128.30354975942075,1.8511475274909783,763.1378284373786,1,7742,training
-A-3897,"1,1,2-trichloroethane","InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2",UBOXGVDOUJQMTN-UHFFFAOYSA-N,ClCC(Cl)Cl,-1.5811040628,0.0506520313999999,2,G3,133.405,2.0289,26.213999999999995,5.0,0.0,0.0,3.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,46.013991822871176,2.5395388613593908,18.854752972273342,1,7742,training
-A-3898,"2,3,5-trimethylbenzene-1,4-diol","InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3",AUFZRCJENRSRLY-UHFFFAOYSA-N,Cc1cc(O)c(C)c(C)c1O,-1.6383266335,0.0,1,G1,152.19299999999998,2.0230600000000005,43.98260000000002,11.0,2.0,2.0,2.0,0.0,60.0,1.0,0.0,0.0,1.0,40.46,66.11469696707881,3.455546483817784,263.8544742134815,1,7742,training
-A-3900,[2-(4-aminobenzenesulfonyl)ethoxy]sulfonic acid,"InChI=1S/C8H11NO6S2/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14/h1-4H,5-6,9H2,(H,12,13,14)",IALORYHODRVWKZ-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)CCO[S](O)(=O)=O,-1.9051186702,0.0,1,G1,281.311,-0.1380999999999997,60.407800000000016,17.0,6.0,2.0,9.0,5.0,96.0,1.0,0.0,0.0,1.0,123.76,99.077761542695,2.728446449304219,574.9463481728366,1,7742,training
-A-3904,methyl 3-aminopyrazine-2-carboxylate,"InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)",INCSQLZZXBPATR-UHFFFAOYSA-N,COC(=O)c1nccnc1N,-1.6422660516999998,0.0,1,G1,153.141,-0.1545999999999999,37.7839,11.0,5.0,1.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,78.1,63.21554133674656,3.032662155800657,274.2848350774007,1,7742,training
-A-3905,"1,3,5-triazine-2,4,6-triamine","InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",JDSHMPZPIAZGSV-UHFFFAOYSA-N,Nc1nc(N)nc(N)n1,-1.5592150485,0.0767395383078985,3,G5,126.12300000000002,-1.3818,33.0642,9.0,6.0,3.0,6.0,0.0,48.0,1.0,0.0,0.0,1.0,116.73,51.11001915337465,3.165670309917317,169.06517765499825,1,7742,training
-A-3907,1-nitroguanidine,"InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)",IDCPFAYURAQKDZ-UHFFFAOYSA-N,NC(N)=N[N+]([O-])=O,-1.4858424644,0.0839634345981854,4,G5,104.069,-1.5484999999999998,22.80420000000001,7.0,2.0,2.0,6.0,1.0,40.0,0.0,0.0,0.0,0.0,107.54000000000002,38.93746665044988,3.679228031962392,102.25742227201611,1,7742,training
-A-3908,2-(trifluoromethyl)aniline,"InChI=1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2",VBLXCTYLWZJBKA-UHFFFAOYSA-N,Nc1ccccc1C(F)(F)F,-1.6756867087,0.0,1,G1,161.12599999999998,2.2876000000000003,35.856400000000015,11.0,1.0,1.0,4.0,0.0,60.0,1.0,0.0,0.0,1.0,26.02,61.63284213968499,3.1411091905317954,254.1077532761268,1,7742,training
-A-3909,1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-one,"InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3",AGVNLFCRZULMKK-UHFFFAOYSA-N,CC(=O)N1CCN(CC1)c2ccc(O)cc2,-1.817914488,0.0,1,G1,220.27200000000005,1.0606999999999998,62.57380000000004,16.0,3.0,1.0,4.0,1.0,86.0,1.0,1.0,1.0,2.0,43.78,95.09064784499392,1.9857501866524585,367.1100796599688,1,7742,training
-A-3910,"4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline","InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2",AHIPJALLQVEEQF-UHFFFAOYSA-N,C1OC1COc2ccc(cc2)N(CC3CO3)CC4CO4,-1.9192347247,0.0,1,G1,277.32,1.0681999999999998,73.37000000000005,20.0,5.0,0.0,5.0,8.0,108.0,1.0,3.0,3.0,4.0,50.06,117.91240327670964,1.3760025438943335,437.44624709852746,1,7742,training
-A-3911,1-aminoguanidine; carbonic acid,"InChI=1S/CH6N4.CH2O3/c2-1(3)5-4;2-1(3)4/h4H2,(H4,2,3,5);(H2,2,3,4)",OTXHZHQQWQTQMW-UHFFFAOYSA-N,NN=C(N)N.OC(O)=O,-1.6153792849000002,0.1114413867532311,3,G5,136.111,-1.6441,30.650800000000007,9.0,3.0,5.0,7.0,0.0,54.0,0.0,0.0,0.0,0.0,147.95,50.74514449732442,0.0,102.38037532843026,1,7742,training
-A-3914,methyl(naphthalen-1-ylmethyl)amine,"InChI=1S/C12H13N/c1-13-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8,13H,9H2,1H3",MQRIUFVBEVFILS-UHFFFAOYSA-N,CNCc1cccc2ccccc12,-1.7150988877000002,0.0,1,G1,171.24299999999997,2.5592000000000006,56.71170000000004,13.0,1.0,1.0,1.0,2.0,66.0,2.0,0.0,0.0,2.0,12.03,78.39281406363344,2.6138711904545664,401.28971348226935,1,7742,training
-A-3915,N-(2-methoxyphenyl)-3-oxobutanamide,"InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14)",KYYRTDXOHQYZPO-UHFFFAOYSA-N,COc1ccccc1NC(=O)CC(C)=O,-1.8059055211,0.0,1,G1,207.229,1.6127999999999998,56.92170000000002,15.0,3.0,1.0,4.0,4.0,80.0,1.0,0.0,0.0,1.0,55.4,88.24256530468247,2.711793612142758,373.8507128220061,1,7742,training
-A-3919,2-(propan-2-yloxy)propane,"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",ZAFNJMIOTHYJRJ-UHFFFAOYSA-N,CC(C)OC(C)C,-1.5165927583,0.2737113244761562,4,G5,102.177,1.8198,31.356999999999974,7.0,1.0,0.0,1.0,2.0,44.0,0.0,0.0,0.0,0.0,9.23,45.677506829319455,2.9532231745612925,33.44467835888275,1,7742,training
-A-3921,2-bromopropane,"InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3",NAMYKGVDVNBCFQ-UHFFFAOYSA-N,CC(C)Br,-1.598518701,0.0184806076059304,3,G5,122.993,1.7897,24.06299999999999,4.0,0.0,0.0,1.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,35.33668286226413,2.3237900077244498,8.0,1,7742,training
-A-3922,4-methylbenzene-1-sulfonamide,"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",LMYRWZFENFIFIT-UHFFFAOYSA-N,Cc1ccc(cc1)[S](N)(=O)=O,-1.7421953353,0.0,1,G1,171.22099999999998,0.6424200000000001,42.55220000000001,11.0,2.0,1.0,4.0,1.0,60.0,1.0,0.0,0.0,1.0,60.16,65.89701182332136,3.2015159310664942,339.20825254565904,1,7742,training
-A-3926,6-methylhept-5-en-2-one,"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3",UHEPJGULSIKKTP-UHFFFAOYSA-N,CC(C)=CCCC(C)=O,-1.6210489706,0.0,1,G1,126.199,2.3218000000000005,39.346,9.0,1.0,0.0,1.0,3.0,52.0,0.0,0.0,0.0,0.0,17.07,56.765764896465306,3.3050429936972363,118.5293250129808,1,7742,training
-A-3929,1-[2-(2-butoxyethoxy)ethoxy]butane,"InChI=1S/C12H26O3/c1-3-5-7-13-9-11-15-12-10-14-8-6-4-2/h3-12H2,1-2H3",KZVBBTZJMSWGTK-UHFFFAOYSA-N,CCCCOCCOCCOCCCC,-1.862006084,0.1809422743431963,3,G5,218.33699999999996,2.636400000000001,62.27300000000006,15.0,3.0,0.0,3.0,12.0,92.0,0.0,0.0,0.0,0.0,27.69,94.09424997471288,2.8079257388805243,95.04035409497882,1,7742,training
-A-3931,2-isopropenyl-5-methylcyclohexanol,"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3",ZYTMANIQRDEHIO-UHFFFAOYSA-N,CC1CCC(C(O)C1)C(C)=C,-1.7111123645,0.0,1,G1,154.25299999999996,2.3596000000000004,47.32580000000002,11.0,1.0,1.0,1.0,1.0,64.0,0.0,1.0,1.0,1.0,20.23,69.12252962388155,2.5027556956841788,150.9517669080599,1,7742,training
-A-3932,2-methoxy-5-methylaniline,"InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3",WXWCDTXEKCVRRO-UHFFFAOYSA-N,COc1ccc(C)cc1N,-1.6601758755,0.0,1,G1,137.18199999999996,1.58582,42.14340000000001,10.0,2.0,1.0,2.0,1.0,54.0,1.0,0.0,0.0,1.0,35.25,60.61472327480977,3.06998271499884,232.6992424462252,1,7742,training
-A-3933,"2-phenyl-4,5-dihydro-1H-imidazole; benzene-1,2,4,5-tetracarboxylic acid","InChI=1S/C10H6O8.C9H10N2/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;1-2-4-8(5-3-1)9-10-6-7-11-9/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-5H,6-7H2,(H,10,11)",TZBVXASHYYFGHZ-UHFFFAOYSA-N,OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O.C2CN=C(N2)c3ccccc3,-2.1253109845,0.0,1,G1,400.3430000000001,1.5157999999999996,100.1279,29.0,6.0,5.0,10.0,5.0,150.0,2.0,0.0,1.0,3.0,173.59,163.31130020476454,2.30303022758303e-07,900.5187714399323,1,7742,training
-A-3934,4-chloroaniline,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",QSNSCYSYFYORTR-UHFFFAOYSA-N,Nc1ccc(Cl)cc1,-1.628640918,0.0659723309600253,4,G5,127.574,1.9222,35.86440000000002,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,26.02,53.07456004339135,3.0324555320336755,147.38833891467198,1,7742,training
-A-3935,5-methylheptan-3-one,"InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3",PSBKJPTZCVYXSD-UHFFFAOYSA-N,CCC(C)CC(=O)CC,-1.630817582,0.0,1,G1,128.21499999999995,2.401700000000001,39.37,9.0,1.0,0.0,1.0,4.0,54.0,0.0,0.0,0.0,0.0,17.07,57.455367928649565,3.3430002458353805,86.56842503028857,1,7742,training
-A-3937,aluminum tris(4-oxopent-2-en-2-olate),"InChI=1S/3C5H8O2.Al/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3",KILURZWTCGSYRE-UHFFFAOYSA-K,[Al+3].CC([O-])=CC(C)=O.CC([O-])=CC(C)=O.CC([O-])=CC(C)=O,-2.0338377464,0.0,1,G1,324.309,-0.862299999999999,79.06800000000003,22.0,6.0,0.0,7.0,3.0,120.0,0.0,0.0,0.0,0.0,120.39,141.53207438859383,-1.07999999274e-07,368.3806001546932,1,7742,training
-A-3939,chlorodifluoromethane,InChI=1S/CHClF2/c2-1(3)4/h1H,VOPWNXZWBYDODV-UHFFFAOYSA-N,FC(F)Cl,-1.4597341592,0.0173329204,2,G3,86.468,1.4478,11.857,4.0,0.0,0.0,3.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,27.37358806056369,2.3237900077244498,10.75488750216347,1,7742,training
-A-3941,"2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]-1H-pyrazol-4-yl]azo]naphthalene-1,5-disulphonic acid, potassium sodium salt","InChI=1S/C22H22N4O13S4.K.Na/c1-13-20(22(27)26(25-13)14-5-7-15(8-6-14)40(28,29)12-11-39-43(36,37)38)24-23-18-10-9-16-17(21(18)42(33,34)35)3-2-4-19(16)41(30,31)32;;/h2-10,20,22,27H,11-12H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2",GARUHJAOVJVADA-UHFFFAOYSA-L,[Na+].[K+].CC1=NN(C(O)C1N=Nc2ccc3c(cccc3[S]([O-])(=O)=O)c2[S](O)(=O)=O)c4ccc(cc4)[S](=O)(=O)CCO[S]([O-])(=O)=O,-0.3928398265,0.0,1,G1,738.7730000000003,-5.084099999999991,145.76859999999982,45.0,16.0,2.0,23.0,10.0,232.0,3.0,0.0,1.0,4.0,272.68999999999994,322.39010699867794,3.5266618385583013e-06,2093.7803774411204,1,7742,training
-A-3943,"but-2-yne-1,4-diol","InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2",DLDJFQGPPSQZKI-UHFFFAOYSA-N,OCC#CCO,1.5363390032,0.4493883381175167,3,G5,86.08999999999999,-1.0256,21.947599999999994,6.0,2.0,2.0,2.0,0.0,34.0,0.0,0.0,0.0,0.0,40.46,36.42177026727067,2.8986676180251862,59.35260810785708,1,7742,training
-A-3944,"trisodium 8-{[(2E)-4-chloro-6-[ethyl(phenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-[(E)-2-(1-sulfonaphthalen-2-yl)diazen-1-yl]-3,6-disulfonatonaphthalen-1-olate","InChI=1S/C31H24ClN7O10S3.3Na/c1-2-39(19-9-4-3-5-10-19)31-35-29(32)34-30(36-31)33-23-16-20(50(41,42)43)14-18-15-24(51(44,45)46)26(27(40)25(18)23)38-37-22-13-12-17-8-6-7-11-21(17)28(22)52(47,48)49;;;/h3-16,37H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36);;;/q;3*+1/p-3/b38-26+;;;",YTFISNAZHFSCHA-AWMFZBAVSA-K,[Na+].[Na+].[Na+].CCN(c1ccccc1)c2nc(Cl)nc(Nc3cc(cc4C=C(\C(=N/Nc5ccc6ccccc6c5[S]([O-])(=O)=O)C(=O)c34)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n2,-0.4592355493,0.0,1,G1,852.1720000000004,-5.049499999999996,186.6204999999998,55.0,17.0,2.0,24.0,10.0,268.0,5.0,0.0,1.0,6.0,266.99999999999994,385.75342448162746,2.7074971167399943e-06,2709.690951383922,1,7742,training
-A-3950,"N,N-bis(carboxymethyl)-L-glutamic acid","InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",VCVKIIDXVWEWSZ-UHFFFAOYSA-N,OC(=O)CCC(N(CC(O)=O)CC(O)=O)C(O)=O,0.0436038038999999,0.079160517,2,G3,263.202,-1.2243999999999988,55.13820000000001,18.0,5.0,4.0,9.0,9.0,102.0,0.0,0.0,0.0,0.0,152.44,101.24164502216492,4.828573742534609,336.476798218004,1,7742,training
-A-3954,isopropenyl acetate,"InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3",HETCEOQFVDFGSY-UHFFFAOYSA-N,CC(=C)OC(C)=O,-0.5277513782,0.0,1,G1,100.117,1.0831,26.57999999999999,7.0,2.0,0.0,2.0,1.0,40.0,0.0,0.0,0.0,0.0,26.3,42.78448378278237,3.318019590380522,82.25327665163482,1,7742,training
-A-3961,dipotassium 2-dodecanamidoacetate 2-tetradecanamidoacetate,"InChI=1S/C16H31NO3.C14H27NO3.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20;1-2-3-4-5-6-7-8-9-10-11-13(16)15-12-14(17)18;;/h2-14H2,1H3,(H,17,18)(H,19,20);2-12H2,1H3,(H,15,16)(H,17,18);;/q;;2*+1/p-2",AFUMULMCCJZCMZ-UHFFFAOYSA-L,[K+].[K+].CCCCCCCCCCCCCC(=O)NCC([O-])=O.CCCCCCCCCCCC(=O)NCC([O-])=O,-0.3429717,0.0,1,G1,618.9820000000003,-1.6649999999999934,148.95539999999988,40.0,6.0,2.0,10.0,26.0,224.0,0.0,0.0,0.0,0.0,138.45999999999998,329.50781316136863,-3.100908928151168e-07,594.5462499003843,1,7742,training
-A-3965,2-amino-3-(phosphonooxy)propanoic acid,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",BZQFBWGGLXLEPQ-REOHCLBHSA-N,N[C@@H](CO[P](O)(O)=O)C(O)=O,-0.8149408723,0.0,1,G1,185.072,-1.4924000000000002,33.607299999999995,11.0,4.0,4.0,8.0,4.0,66.0,0.0,0.0,0.0,0.0,130.08,62.01640521424924,3.720984563822843,186.2664170552278,1,7742,training
-A-3967,"Benzenesulfonic acid, mono-C11-13-branched alkyl derivs., sodium salts","InChI=1S/C18H30O3S.Na/c1-3-5-9-16(4-2)10-7-6-8-11-17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1",HLZPFMSGWIVXAK-UHFFFAOYSA-M,[Na+].CCCCC(CC)CCCCCc1ccc(cc1)[S]([O-])(=O)=O,-0.0969056512,0.0,1,G1,348.48400000000004,1.913999999999999,89.88320000000007,23.0,3.0,0.0,5.0,11.0,126.0,1.0,0.0,0.0,1.0,57.2,163.85274412500888,4.839994607806221e-06,511.5731649013525,1,7742,training
-A-3968,"hexasodium 2-({4-[bis(2-hydroxyethyl)amino]-6-({4-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(2,5-disulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl}amino)-1,3,5-triazin-2-yl}amino)benzene-1,4-disulfonate","InChI=1S/C40H44N12O22S6.6Na/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68;;;;;;/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6/b2-1+;;;;;;",ZECOZQHKQDLCBT-IRTUOLCXSA-H,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OCCN(CCO)c1nc(Nc2ccc(\C=C\c3ccc(Nc4nc(Nc5cc(ccc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)nc(n4)N(CCO)CCO)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)nc(Nc6cc(ccc6[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1,-0.6924056004000001,0.0,1,G1,1369.148,-19.767999999999937,268.0291999999999,86.0,34.0,8.0,46.0,26.0,432.0,6.0,0.0,0.0,6.0,556.06,624.1428450274161,1.2041651132779953e-05,3827.925067823204,1,7742,training
-A-3969,dicaesium(1+) ion carbonate,"InChI=1S/CH2O3.2Cs/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2",FJDQFPXHSGXQBY-UHFFFAOYSA-L,[Cs+].[Cs+].[O-]C([O-])=O,0.9300687552,0.0,1,G1,325.8180000000001,-8.439,5.396,6.0,3.0,0.0,5.0,0.0,24.0,0.0,0.0,0.0,0.0,63.19,153.09881892225653,-4.4999999250000016e-08,31.774437510817343,1,7742,training
-A-3975,pivalic acid,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",IUGYQRQAERSCNH-UHFFFAOYSA-N,CC(C)(C)C(O)=O,-0.5635618856,0.0545690571999999,2,G3,102.13299999999998,1.1171,27.090799999999987,7.0,1.0,1.0,2.0,0.0,42.0,0.0,0.0,0.0,0.0,37.3,43.15477533765576,3.7911184170869663,78.57116899294724,1,7742,training
-A-3976,"1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol","InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3",STEYNUVPFMIUOY-UHFFFAOYSA-N,CC1(C)CC(O)CC(C)(C)N1CCO,-0.8598205529,0.0,1,G1,201.31,0.9926,57.19060000000005,14.0,3.0,2.0,3.0,2.0,84.0,0.0,1.0,1.0,1.0,43.7,86.7311421928618,2.847521437390204,183.46421232383727,1,7742,training
-A-3977,diethyl(prop-2-yn-1-yl)amine,"InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3",JZJXKEWVUBVOEH-UHFFFAOYSA-N,CCN(CC)CC#C,-0.6020131225,0.0,1,G1,111.188,0.9614,36.621,8.0,1.0,0.0,1.0,3.0,46.0,0.0,0.0,0.0,0.0,3.24,51.687962776271846,3.248371276696983,76.87784055857759,1,7742,training
-A-3978,cobalt(2+) hydrogen citrate,"InChI=1S/C6H8O7.Co/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2",FDTVUHQHHXTXLW-UHFFFAOYSA-L,[Co++].OC(=O)CC(O)(CC([O-])=O)C([O-])=O,-0.954573972,0.0,1,G1,249.04,-3.920399999999999,31.833599999999997,14.0,6.0,2.0,8.0,5.0,81.0,0.0,0.0,0.0,0.0,137.79,88.54549639019051,0.0,232.56457479341316,1,7742,training
-A-3979,Cobaltous citrate,"InChI=1S/2C6H8O7.3Co/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6",IEXXNGVQCLMTKU-UHFFFAOYSA-H,[Co++].[Co++].[Co++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,-1.3025954999,0.0,1,G1,554.9970000000005,-10.512700000000002,58.40960000000002,29.0,14.0,2.0,17.0,10.0,169.0,0.0,0.0,0.0,0.0,281.23999999999995,192.04254850193985,-1.1999999757656257e-07,520.6497731257494,1,7742,training
-A-3986,"2-bromo-2-nitropropane-1,3-diol","InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2",LVDKZNITIUWNER-UHFFFAOYSA-N,OCC(Br)(CO)[N+]([O-])=O,0.1271308568,0.0299312757092958,4,G5,199.988,-0.6611,32.824,9.0,4.0,2.0,6.0,3.0,54.0,0.0,0.0,0.0,0.0,83.6,59.57812608915594,4.090340515801205,112.38037532843026,1,7742,training
-A-3992,"1,3-dioxepane",InChI=1S/C5H10O2/c1-2-4-7-5-6-3-1/h1-5H2,CZLMRJZAHXYRIX-UHFFFAOYSA-N,C1CCOCOC1,0.4107896597,0.0285827531,2,G3,102.133,0.7709,26.00499999999999,7.0,2.0,0.0,2.0,0.0,42.0,0.0,1.0,1.0,1.0,18.46,43.42027879090051,2.0416666666666665,25.693328434369647,1,7742,training
-A-3994,"pentasodium 4-amino-6-[(E)-2-{5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl}diazen-1-yl]-3-[(E)-2-(2,5-disulfonatophenyl)diazen-1-yl]-5-hydroxynaphthalene-2,7-disulfonate","InChI=1S/C25H19ClN10O16S5.5Na/c26-23-30-24(28)32-25(31-23)29-10-1-3-14(54(41,42)43)12(7-10)33-36-21-17(57(50,51)52)6-9-5-16(56(47,48)49)20(19(27)18(9)22(21)37)35-34-13-8-11(53(38,39)40)2-4-15(13)55(44,45)46;;;;;/h1-8,33H,27H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,28,29,30,31,32);;;;;/q;5*+1/p-5/b35-34?,36-21+;;;;;",RAZBZSZIUMDHTB-WZTFRFCZSA-I,[Na+].[Na+].[Na+].[Na+].[Na+].Nc1nc(Cl)nc(Nc2ccc(c(N\N=C/3C(=O)c4c(N)c(N=Nc5cc(ccc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(cc4C=C3[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)[S]([O-])(=O)=O)n1,-0.5908005839,0.0,1,G1,1021.1790000000004,-14.964700000000004,185.3617,62.0,26.0,4.0,37.0,11.0,302.0,4.0,0.0,1.0,5.0,454.92,465.7926725549151,7.441994355613457e-06,3109.0422841970167,1,7742,training
-A-3996,4-methylpent-3-en-2-one,"InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3",SHOJXDKTYKFBRD-UHFFFAOYSA-N,CC(C)=CC(C)=O,-0.560826234,0.0149131169999999,2,G3,98.145,1.5416,30.111999999999988,7.0,1.0,0.0,1.0,1.0,40.0,0.0,0.0,0.0,0.0,17.07,44.035880667672096,3.679228031962392,96.7476472676892,1,7742,training
-A-3997,"disodium 3-[(E)-2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate","InChI=1S/C16H11ClN2O9S2.2Na/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22;;/h1-6,18,20-21H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-15+;;",RAIRBURLMTXYPH-WTBAQZMLSA-L,[Na+].[Na+].Oc1ccc(Cl)cc1N\N=C/2C(=O)c3c(O)cc(cc3C=C2[S]([O-])(=O)=O)[S]([O-])(=O)=O,-1.2898086582,0.0,1,G1,518.8200000000003,-4.7861999999999965,102.2492,32.0,11.0,3.0,16.0,4.0,158.0,2.0,0.0,1.0,3.0,196.32,230.8054793839598,2.55999846263429e-06,1374.1180849969032,1,7742,training
-A-3998,C.i.Basic Violet 11,"InChI=1S/C30H35N2O3.ClH/c1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5;/h11-20H,6-10H2,1-5H3;1H/q+1;/p-1",UOKMUTMXUMSRKM-UHFFFAOYSA-M,[Cl-].CCOC(=O)c1ccccc1c2c3ccc(cc3[o+]c4cc(ccc24)N(CC)CC)N(CC)CC,-1.2801897062,0.0,1,G1,507.0740000000004,4.407200000000005,146.64149999999984,36.0,4.0,0.0,6.0,9.0,190.0,4.0,0.0,0.0,4.0,44.080000000000005,219.61883439391,3.609994677079128e-06,1277.113936512084,1,7742,training
-A-3999,4-chlorophenol,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",WXNZTHHGJRFXKQ-UHFFFAOYSA-N,Oc1ccc(Cl)cc1,-0.6876597172,0.0227735028480295,5,G5,128.558,2.0456,33.1168,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,20.23,52.52890309857465,3.0324555320336755,147.38833891467198,1,7742,training
-A-4000,methacrylonitrile,"InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3",GYCMBHHDWRMZGG-UHFFFAOYSA-N,CC(=C)C#N,-0.4067085165999999,0.024286982888185,4,G5,67.09100000000001,1.08608,20.426999999999992,5.0,1.0,0.0,1.0,0.0,26.0,0.0,0.0,0.0,0.0,23.79,31.537054020303835,3.348800763644439,76.13896548741764,1,7742,training
-A-4001,2-methylphenol,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",QWVGKYWNOKOFNN-UHFFFAOYSA-N,Cc1ccccc1O,-0.6190130172999999,0.00851666965,2,G3,108.14,1.70062,32.843799999999995,8.0,1.0,1.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,20.23,48.59057898608958,3.134861511345448,160.49662946459569,1,7742,training
-A-4004,dilithium(1+) ion sulfate,"InChI=1S/2Li.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2",INHCSSUBVCNVSK-UHFFFAOYSA-L,[Li+].[Li+].[O-][S]([O-])(=O)=O,0.3921242805,0.0589591332526582,3,G5,109.945,-7.329999999999999,10.4746,7.0,4.0,0.0,7.0,0.0,32.0,0.0,0.0,0.0,0.0,80.25999999999999,65.60131360359244,-7.999999835000003e-08,92.8582023226588,1,7742,training
-A-4006,dimethyl[2-[(2-methyl-1-oxoallyl)oxy]ethyl](3-sulphopropyl)ammonium hydroxide,"InChI=1S/C11H21NO5S/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16/h1,5-9H2,2-4H3",BCAIDFOKQCVACE-UHFFFAOYSA-N,CC(=C)C(=O)OCC[N+](C)(C)CCC[S]([O-])(=O)=O,0.9627399696,0.0,1,G1,279.358,0.1174000000000003,66.79660000000004,18.0,5.0,0.0,7.0,8.0,106.0,0.0,0.0,0.0,0.0,83.5,108.57257763600133,3.937287459803744,399.6566348177699,1,7742,training
-A-4009,"disodium 2-{4-[(2E)-2-cyano-3-{4-[methyl(2-sulfonatoethyl)amino]phenyl}prop-2-enamido]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonate","InChI=1S/C27H24N4O7S3.2Na/c1-17-3-12-23-24(25(17)41(36,37)38)39-27(30-23)19-6-8-21(9-7-19)29-26(32)20(16-28)15-18-4-10-22(11-5-18)31(2)13-14-40(33,34)35;;/h3-12,15H,13-14H2,1-2H3,(H,29,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b20-15+;;",RXTSUBROMXGEJZ-ZAWKPCBGSA-L,[Na+].[Na+].CN(CC[S]([O-])(=O)=O)c1ccc(cc1)/C=C(C#N)/C(=O)Nc2ccc(cc2)c3sc4c(ccc(C)c4[S]([O-])(=O)=O)n3,-0.415949942,0.0,1,G1,656.6750000000002,-2.289099999999994,154.25209999999973,43.0,11.0,1.0,16.0,9.0,212.0,4.0,0.0,0.0,4.0,183.42,297.2650700985358,3.226662274495108e-06,1920.0511231770813,1,7742,training
-A-4017,2-phenoxyethan-1-ol,"InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2",QCDWFXQBSFUVSP-UHFFFAOYSA-N,OCCOc1ccccc1,-0.742461176,0.0190644000262581,4,G5,138.16599999999997,1.0577,39.02280000000002,10.0,2.0,1.0,2.0,3.0,54.0,1.0,0.0,0.0,1.0,29.46,60.06906632999306,2.4265223465879537,171.872282370036,1,7742,training
-A-4020,potassium hydrogen oxalate,"InChI=1S/C2H2O4.K/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+1/p-1",JMTCDHVHZSGGJA-UHFFFAOYSA-M,[K+].OC(=O)C([O-])=O,-0.7096904801,0.0,1,G1,128.124,-5.1751000000000005,12.6428,7.0,3.0,1.0,5.0,0.0,34.0,0.0,0.0,0.0,0.0,77.43,81.93826954206831,0.0,75.69058447171099,1,7742,training
-A-4023,"7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic acid, sodium salt","InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-4-7-17-13(10-15)11-18(36(28,29)30)19(20(17)25)23-22-14-2-5-16(6-3-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,22H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b23-19-;;",RVERFAMJEQKFQK-HHUIZHIGSA-L,[Na+].[Na+].CC(=O)Nc1ccc2C(=O)C(=N/Nc3ccc(cc3)[S](=O)(=O)CCO[S]([O-])(=O)=O)\C(=Cc2c1)[S]([O-])(=O)=O,-0.3963934895,0.0,1,G1,617.5470000000004,-5.545999999999991,127.95210000000002,39.0,13.0,2.0,19.0,9.0,198.0,2.0,0.0,1.0,3.0,228.33,268.0328458812757,3.8024959399420567e-06,1653.92433911049,1,7742,training
-A-4024,N'-acetylacetohydrazide,"InChI=1S/C4H8N2O2/c1-3(7)5-6-4(2)8/h1-2H3,(H,5,7)(H,6,8)",ZLHNYIHIHQEHJQ-UHFFFAOYSA-N,CC(=O)NNC(C)=O,0.3286681761,0.0557873875499999,2,G3,116.12,-0.8264,27.633399999999995,8.0,2.0,2.0,4.0,0.0,46.0,0.0,0.0,0.0,0.0,58.2,47.22698195855797,3.1818458670936187,96.60593781761293,1,7742,training
-A-4025,ethyl 2-cyclohexylpropanoate,"InChI=1S/C11H20O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3",PZUDDXJZNSJESK-UHFFFAOYSA-N,CCOC(=O)C(C)C1CCCCC1,-3.3274567494,0.0,1,G1,184.2789999999999,2.765900000000001,52.37200000000004,13.0,2.0,0.0,2.0,3.0,76.0,0.0,1.0,1.0,1.0,26.3,80.65790834781706,2.352919438832615,159.4732140416802,1,7742,training
-A-4026,calcium bis((2S)-5-oxopyrrolidine-2-carboxylate),"InChI=1S/C5H7NO3.Ca/c7-4-2-1-3(6-4)5(8)9;/h3H,1-2H2,(H,6,7)(H,8,9);/q;+2/p-1",DPKBGUHEYKGWSC-UHFFFAOYSA-M,[Ca++].[O-]C(=O)C1CCC(=O)N1,0.1651478476,0.0,1,G1,168.185,-2.3659,31.925699999999992,10.0,3.0,1.0,5.0,1.0,50.0,0.0,1.0,1.0,1.0,69.22999999999999,87.97609646300252,8.099998654500228e-07,158.97205302419658,1,7742,training
-A-4028,disodium oxybis[methylbenzenesulphonate],"InChI=1S/C14H14O7S2.2Na/c1-9-3-11(7-13(5-9)22(15,16)17)21-12-4-10(2)6-14(8-12)23(18,19)20;;/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2",UGVJAWDVDTXCQA-UHFFFAOYSA-L,[Na+].[Na+].Cc1cc(Oc2cc(C)cc(c2)[S]([O-])(=O)=O)cc(c1)[S]([O-])(=O)=O,-0.2207961953999999,0.0,1,G1,402.35700000000014,-4.088059999999993,78.35840000000003,25.0,7.0,0.0,11.0,4.0,124.0,2.0,0.0,0.0,2.0,123.63,190.41599804936632,2.8799988590004622e-06,891.1699374524435,1,7742,training
-A-4029,2-(dimethylamino)ethyl acrylate,"InChI=1S/C7H13NO2/c1-4-7(9)10-6-5-8(2)3/h4H,1,5-6H2,2-3H3",DPBJAVGHACCNRL-UHFFFAOYSA-N,CN(C)CCOC(=O)C=C,0.2243106848,0.30989437915,2,G3,143.18599999999998,0.2771999999999999,39.71,10.0,3.0,0.0,3.0,4.0,58.0,0.0,0.0,0.0,0.0,29.54,61.27420168177895,3.1948650246270067,120.77451436272597,1,7742,training
-A-4030,"4-methyl-1,3-dioxolan-2-one","InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",RUOJZAUFBMNUDX-UHFFFAOYSA-N,CC1COC(=O)O1,0.371232292,0.06858659655,2,G3,102.08899999999998,0.5417000000000001,21.89499999999999,7.0,3.0,0.0,3.0,0.0,40.0,0.0,1.0,1.0,1.0,35.53,41.21685877654767,2.39706714269016,88.93569696954752,1,7742,training
-A-4031,(4-methoxyphenyl)methanol,"InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3",MSHFRERJPWKJFX-UHFFFAOYSA-N,COc1ccc(CO)cc1,-0.7447271456,0.5617915617527607,3,G4,138.166,1.1874999999999998,38.91680000000001,10.0,2.0,1.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,29.46,60.06906632999306,2.7972512629697874,167.91749419417292,1,7742,training
-A-4032,aniline; formaldehyde,"InChI=1S/C6H7N.CH2O/c7-6-4-2-1-3-5-6;1-2/h1-5H,7H2;1H2",OUCPJZWNFRYRBI-UHFFFAOYSA-N,Nc1ccccc1.C=O,-2.0040922179,0.2778319356160217,3,G5,123.155,1.0839,37.975400000000015,9.0,2.0,1.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,43.09,54.30358918447927,2.914285599204087e-07,150.26213946331586,1,7742,training
-A-4036,"1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid","InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)",SRPWOOOHEPICQU-UHFFFAOYSA-N,OC(=O)c1ccc2C(=O)OC(=O)c2c1,-0.8961963145999999,0.0927408879,2,G3,192.126,0.6954,43.1473,14.0,4.0,1.0,5.0,1.0,70.0,1.0,0.0,1.0,2.0,80.66999999999999,77.91274359099175,2.6076190147194995,460.2701600541334,1,7742,training
-A-4041,"copper(2+) ion tetrasodium 8-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-(1-oxido-4,8-disulfonatonaphthalen-2-yl)diazen-1-yl]-3,6-disulfonatonaphthalen-1-olate","InChI=1S/C23H16ClN7O14S4.Cu.4Na/c24-21-27-22(25)29-23(28-21)26-11-6-9(46(34,35)36)4-8-5-15(49(43,44)45)18(20(33)16(8)11)31-30-12-7-14(48(40,41)42)10-2-1-3-13(47(37,38)39)17(10)19(12)32;;;;;/h1-7,32-33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,25,26,27,28,29);;;;;/q;+2;4*+1/p-6",BQWFGICULAHUSM-UHFFFAOYSA-H,[Na+].[Na+].[Na+].[Na+].[Cu++].Nc1nc(Cl)nc(Nc2cc(cc3cc(c(N=Nc4cc(c5cccc(c5c4[O-])[S]([O-])(=O)=O)[S]([O-])(=O)=O)c([O-])c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1,-0.5907814418999999,0.0,1,G1,927.5950000000004,-11.650300000000009,155.34889999999993,54.0,21.0,2.0,31.0,8.0,267.0,5.0,0.0,0.0,5.0,376.3599999999999,408.55989179754937,5.6179970813799e-06,2752.3451642260006,1,7742,training
-A-4043,"1,3-diaminourea","InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)",XEVRDFDBXJMZFG-UHFFFAOYSA-N,NNC(=O)NN,0.4145585536,0.0,1,G1,90.086,-1.9670000000000003,20.04220000000001,6.0,3.0,4.0,5.0,0.0,36.0,0.0,0.0,0.0,0.0,93.17,34.62055092958478,2.9881608821342693,45.50977500432694,1,7742,training
-A-4044,pentan-2-ol,"InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3",JYVLIDXNZAXMDK-UHFFFAOYSA-N,CCCC(C)O,-0.2541408245,0.02087958775,2,G3,88.14999999999999,1.1673,26.58879999999999,6.0,1.0,1.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,20.23,38.99325323761199,2.6272148478988635,25.11941547876375,1,7742,training
-A-4047,3-methylphenol,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",RLSSMJSEOOYNOY-UHFFFAOYSA-N,Cc1cccc(O)c1,-0.662918503,0.0075210024999999,2,G3,108.14,1.7006199999999998,32.843799999999995,8.0,1.0,1.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,20.23,48.59057898608958,3.077660437970554,164.24662946459569,1,7742,training
-A-4052,2-propyloxirane,"InChI=1S/C5H10O/c1-2-3-5-4-6-5/h5H,2-4H2,1H3",SYURNNNQIFDVCA-UHFFFAOYSA-N,CCCC1CO1,-0.57344678,0.0,1,G1,86.134,1.1853,24.64799999999999,6.0,1.0,0.0,1.0,2.0,36.0,0.0,1.0,1.0,1.0,12.53,38.30673356139363,1.8762858948376275,39.20310343869658,1,7742,training
-A-4056,sodium 5-[[4-acetamido-2-(trifluoromethyl)phenyl]azo]-6-amino-4-hydroxynaphthalene-2-sulphonate,"InChI=1S/C19H15F3N4O5S.Na/c1-9(27)24-11-3-5-15(13(7-11)19(20,21)22)25-26-18-14(23)4-2-10-6-12(32(29,30)31)8-16(28)17(10)18;/h2-8,23,25-26H,1H3,(H,24,27)(H,29,30,31);/q;+1/p-1",OESZMLMGVFCVEX-UHFFFAOYSA-M,[Na+].CC(=O)Nc1ccc(NNC2=C3C(=O)C=C(C=C3C=CC2=N)[S]([O-])(=O)=O)c(c1)C(F)(F)F,-1.3288181975,0.0,1,G1,490.39500000000015,-0.6338300000000001,107.269,33.0,8.0,4.0,14.0,5.0,168.0,1.0,0.0,2.0,3.0,151.28,207.5723357828002,3.853327503475775e-06,1280.5827610551214,1,7742,training
-A-4061,benzoate; diaminomethylideneazanium,"InChI=1S/C7H6O2.CH6N3/c8-7(9)6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H,8,9);2-4H2/q;+1/p-1",KNBXROBXQPEXAM-UHFFFAOYSA-M,N[C+](N)N.[O-]C(=O)c1ccccc1,0.0050162556,0.0,1,G1,181.195,-1.640409999999999,46.57770000000001,13.0,5.0,3.0,5.0,1.0,70.0,1.0,0.0,0.0,1.0,118.19,76.14254644509734,3.0999999042847253e-07,246.07098126568084,1,7742,training
-A-4064,sodium 2-phenoxyacetate,"InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1",WPTJBFNYRRZIDZ-UHFFFAOYSA-M,[Na+].[O-]C(=O)COc1ccccc1,0.1085957051,0.0,1,G1,174.131,-3.180699999999997,36.94400000000001,12.0,3.0,0.0,4.0,3.0,58.0,1.0,0.0,0.0,1.0,49.36,92.6439880527488,1.20999969337508e-06,235.31810563069448,1,7742,training
-A-4066,"sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate","InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1",SJEYSFABYSGQBG-UHFFFAOYSA-M,[Na+].CCN(CC)c1ccc(cc1)[C+](c2ccc(cc2)N(CC)CC)c3ccc(cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.4066892685,0.0,1,G1,566.6770000000004,1.2103900000000014,142.92339999999984,38.0,8.0,0.0,11.0,11.0,198.0,3.0,0.0,0.0,3.0,120.88,248.0204095443945,5.069991050599888e-06,1363.8945254971516,1,7742,training
-A-4070,2-chlorophenol,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",ISPYQTSUDJAMAB-UHFFFAOYSA-N,Oc1ccccc1Cl,-0.7538392019,0.1451426870684993,3,G5,128.558,2.0456000000000003,33.1168,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,20.23,52.52890309857465,3.134861511345448,164.63833891467198,1,7742,training
-A-4073,"4-bromo-1,2-dichlorobenzene",InChI=1S/C6H3BrCl2/c7-4-1-2-5(8)6(9)3-4/h1-3H,CFPZDVAZISWERM-UHFFFAOYSA-N,Clc1ccc(Br)cc1Cl,-1.0114935501,0.0,1,G1,225.9,3.755900000000001,44.16200000000001,9.0,0.0,0.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,71.90548317890166,3.171678030440915,222.29788705001036,1,7742,training
-A-4074,butyldimethylamine,"InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3/p+1",DJEQZVQFEPKLOY-UHFFFAOYSA-O,CCCC[NH+](C)C,-0.6670324644,0.0,1,G1,102.20099999999998,-0.0689999999999995,32.58569999999998,7.0,0.0,1.0,1.0,3.0,44.0,0.0,0.0,0.0,0.0,4.44,46.32379527001596,2.678257743164726,33.16125945873016,1,7742,training
-A-4076,2-[1-(aminomethyl)cyclohexyl]acetic acid hydrochloride,"InChI=1S/C9H17NO2.ClH/c10-7-9(6-8(11)12)4-2-1-3-5-9;/h1-7,10H2,(H,11,12);1H",XBUDZAQEMFGLEU-UHFFFAOYSA-N,[H+].[Cl-].NCC1(CCCCC1)CC(O)=O,0.0190211463,0.0139433460449551,3,G5,207.701,-1.513199999999998,47.93720000000003,13.0,2.0,2.0,4.0,3.0,78.0,0.0,1.0,1.0,1.0,63.32,86.58649496077065,0.0,172.19488940668188,1,7742,training
-A-4078,guanidine hydrochloride,"InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H",PJJJBBJSCAKJQF-UHFFFAOYSA-N,[H+].[Cl-].NC(N)=N,1.3522850438999998,0.0,1,G1,95.53300000000002,-4.04493,17.213500000000003,5.0,1.0,3.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,75.89,37.74227504316472,-4.4999999250000016e-08,33.774437510817336,1,7742,training
-A-4082,"ethane-1,2-diyl bis(3-oxobutanoate)","InChI=1S/C10H14O6/c1-7(11)5-9(13)15-3-4-16-10(14)6-8(2)12/h3-6H2,1-2H3",SJCUPJATWUWGAV-UHFFFAOYSA-N,CC(=O)CC(=O)OCCOC(=O)CC(C)=O,-0.0337559002999999,0.0,1,G1,230.21599999999995,0.0310000000000001,52.51400000000003,16.0,6.0,0.0,6.0,7.0,90.0,0.0,0.0,0.0,0.0,86.74000000000001,92.89690891658783,3.528183937290597,263.6843797833106,1,7742,training
-A-4083,sodium 4-aminobenzene-1-sulfonate,"InChI=1S/C6H7NO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1",KSVSZLXDULFGDQ-UHFFFAOYSA-M,[Na+].Nc1ccc(cc1)[S]([O-])(=O)=O,0.0379554154,0.0,1,G1,195.17499999999995,-2.8230999999999984,38.817600000000006,12.0,4.0,1.0,6.0,1.0,60.0,1.0,0.0,0.0,1.0,83.22,92.81332944926226,1.2099997657000466e-06,345.56087669721546,1,7742,training
-A-4084,"1,3,5-trioxane",InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2,BGJSXRVXTHVRSN-UHFFFAOYSA-N,C1OCOCO1,0.3717171259,0.045403707,2,G3,90.078,-0.0776999999999999,17.855999999999998,6.0,3.0,0.0,3.0,0.0,36.0,0.0,1.0,1.0,1.0,27.69,35.803939791614184,2.0,21.509775004326936,1,7742,training
-A-4086,manganese(2+) ion hydrogen phosphate,"InChI=1S/Mn.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2",CPSYWNLKRDURMG-UHFFFAOYSA-L,[Mn++].O[P]([O-])([O-])=O,0.1455471695,0.0,1,G1,150.916,-2.1951,9.8253,6.0,3.0,1.0,6.0,0.0,37.0,0.0,0.0,0.0,0.0,83.41999999999999,44.90224111671682,0.0,53.68367439558379,1,7742,training
-A-4087,zinc(2+) ion sulfate,"InChI=1S/H2O4S.H2O.Zn/c1-5(2,3)4;;/h(H2,1,2,3,4);1H2;/q;;+2/p-2",RNZCSKGULNFAMC-UHFFFAOYSA-L,O.[Zn++].[O-][S]([O-])(=O)=O,0.0702954323,0.0,1,G1,179.468,-2.1652,14.0884,7.0,4.0,0.0,7.0,0.0,40.0,0.0,0.0,0.0,0.0,111.76,53.37026402270683,-7.999999835000003e-08,91.24856184822198,1,7742,training
-A-4091,"sodium 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate","InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1",KPHWPUGNDIVLNH-UHFFFAOYSA-M,[Na+].[O-]C(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl,-1.1742318477,0.0,1,G1,318.135,0.0334000000000021,74.89770000000003,20.0,3.0,1.0,6.0,4.0,98.0,2.0,0.0,0.0,2.0,52.16,148.74393166667733,1.9999988342506994e-06,599.6229405866209,1,7742,training
-A-4092,"disodium 3,3'-[[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-2,4-diyl]bis[imino(3-methoxy-4,1-phenylene)azo]]bis[benzenesulphonate]","InChI=1S/C33H34N10O10S2.2Na/c1-52-29-19-23(41-39-21-5-3-7-25(17-21)54(46,47)48)9-11-27(29)34-31-36-32(38-33(37-31)43(13-15-44)14-16-45)35-28-12-10-24(20-30(28)53-2)42-40-22-6-4-8-26(18-22)55(49,50)51;;/h3-12,17-20,44-45H,13-16H2,1-2H3,(H,46,47,48)(H,49,50,51)(H2,34,35,36,37,38);;/q;2*+1/p-2",NUTZBMSWUMFSIW-UHFFFAOYSA-L,[Na+].[Na+].COc1cc(ccc1Nc2nc(Nc3ccc(cc3OC)N=Nc4cccc(c4)[S]([O-])(=O)=O)nc(n2)N(CCO)CCO)N=Nc5cccc(c5)[S]([O-])(=O)=O,-1.6008155248,0.0,1,G1,838.7929999999999,-1.1859999999999935,195.9273999999997,57.0,20.0,4.0,24.0,17.0,288.0,5.0,0.0,0.0,5.0,288.73,371.1611195282808,4.351240756195504e-06,2283.5328557413595,1,7742,training
-A-4093,"2-ethyl-2-{[2-ethyl-3-hydroxy-2-(hydroxymethyl)propoxy]methyl}propane-1,3-diol","InChI=1S/C12H26O5/c1-3-11(5-13,6-14)9-17-10-12(4-2,7-15)8-16/h13-16H,3-10H2,1-2H3",WMYINDVYGQKYMI-UHFFFAOYSA-N,CCC(CO)(CO)COCC(CC)(CO)CO,-1.076302279,0.0463511395,2,G3,250.33499999999992,-0.2350000000000002,64.61020000000006,17.0,5.0,4.0,5.0,10.0,104.0,0.0,0.0,0.0,0.0,90.15,103.04409452448316,4.276302630183746,150.80568456189224,1,7742,training
-A-4094,methyl 3-sulfanylpropanoate,"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",LDTLDBDUBGAEDT-UHFFFAOYSA-N,COC(=O)CCS,-0.7575876082999999,0.0,1,G1,120.17300000000002,0.4792999999999999,30.48599999999999,7.0,3.0,1.0,3.0,2.0,42.0,0.0,0.0,0.0,0.0,26.3,48.26421136397174,3.002590528674132,62.71013448036486,1,7742,training
-A-4096,sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate,"InChI=1S/C14H12N2O6S.Na/c1-9-2-3-10(8-13(9)16(18)19)14(17)15-11-4-6-12(7-5-11)23(20,21)22;/h2-8H,1H3,(H,15,17)(H,20,21,22);/q;+1/p-1",YLDIMJOASVRWAO-UHFFFAOYSA-M,[Na+].Cc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(cc2)[S]([O-])(=O)=O,-1.232035998,0.0,1,G1,358.3070000000001,-0.9363799999999988,80.19180000000003,24.0,6.0,1.0,10.0,4.0,120.0,2.0,0.0,0.0,2.0,129.44,159.62477719325844,2.879997446402329e-06,880.6377218500312,1,7742,training
-A-4099,potassium dihydrogenorthophosphate,"InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1",GNSKLFRGEWLPPA-UHFFFAOYSA-M,[K+].O[P](O)([O-])=O,0.1842562687,0.0,1,G1,136.084,-4.5566,12.0441,6.0,2.0,2.0,6.0,0.0,32.0,0.0,0.0,0.0,0.0,80.59,77.22918553985866,0.0,53.68367439558379,1,7742,training
-A-4102,cerium(+3) cation; hydrogen sulfate; sulfate; tetrahydrate,"InChI=1S/Ce.2H2O4S.4H2O/c;2*1-5(2,3)4;;;;/h;2*(H2,1,2,3,4);4*1H2/q+3;;;;;;/p-3",ZBNJQJDKRZKDSV-UHFFFAOYSA-K,O.O.O.O.[Ce+3].O[S]([O-])(=O)=O.[O-][S]([O-])(=O)=O,-0.2918169735,0.0,1,G1,405.3100000000002,-5.6321999999999965,37.25580000000001,15.0,7.0,1.0,15.0,0.0,97.0,0.0,0.0,0.0,0.0,283.69,118.44965855557304,-1.2799999947199998e-08,209.99724466198504,1,7742,training
-A-4106,2-methylprop-2-enamide,"InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)",FQPSGWSUVKBHSU-UHFFFAOYSA-N,CC(=C)C(N)=O,0.3753911904,0.15267568475,2,G3,85.10600000000001,0.0478000000000001,24.008399999999995,6.0,1.0,1.0,2.0,1.0,34.0,0.0,0.0,0.0,0.0,43.09,36.6458871358916,3.5677034550432034,73.5488750216347,1,7742,training
-A-4107,"hexasodium 2-{[4-(diethylamino)-6-({4-[(E)-2-(4-{[4-(diethylamino)-6-[(2,5-disulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino}-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1,4-disulfonate","InChI=1S/C40H44N12O18S6.6Na/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-21-27(71(53,54)55)15-17-31(29)73(59,60)61)41-25-13-11-23(33(19-25)75(65,66)67)9-10-24-12-14-26(20-34(24)76(68,69)70)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-22-28(72(56,57)58)16-18-32(30)74(62,63)64;;;;;;/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6/b10-9+;;;;;;",KMPSLWWDIJFERN-PTNBLCRGSA-H,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CCN(CC)c1nc(Nc2ccc(\C=C\c3ccc(Nc4nc(Nc5cc(ccc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)nc(n4)N(CC)CC)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)nc(Nc6cc(ccc6[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1,-0.8122490226000001,0.0,1,G1,1305.1520000000005,-15.657599999999931,262.3819999999998,82.0,30.0,4.0,42.0,22.0,408.0,6.0,0.0,0.0,6.0,475.1399999999999,604.965910018632,1.0934986967641048e-05,3751.936236990763,1,7742,training
-A-4108,2-(methylamino)-1-phenylpropan-1-ol hydrochloride,"InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10-;/m0./s1",BALXUFOVQVENIU-GNAZCLTHSA-N,[Cl-].CN[C@@H](C)[C@H](O)c1ccccc1.[H+],-0.003669443,0.0,1,G1,201.697,-1.5555999999999983,51.03550000000004,13.0,2.0,2.0,3.0,3.0,74.0,1.0,0.0,0.0,1.0,32.26,86.87315913493241,0.0,232.8234244616113,1,7742,training
-A-4110,sodium 3-nitrobenzene-1-sulfonate,"InChI=1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1",LJRGBERXYNQPJI-UHFFFAOYSA-M,[Na+].[O-][N+](=O)c1cccc(c1)[S]([O-])(=O)=O,-0.0514554578,0.7835856628456082,4,G4,225.15699999999995,-2.4970999999999988,41.05960000000002,14.0,5.0,0.0,8.0,2.0,70.0,1.0,0.0,0.0,1.0,100.34,102.12641447474932,1.6899995544251203e-06,443.29001530236616,1,7742,training
-A-4114,2-[4-(2-hydroxyethoxy)but-2-ynoxy]ethanol,"InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2",IXAWTPMDMPUGLV-UHFFFAOYSA-N,OCCOCC#CCOCCO,0.7589618218,0.0,1,G1,174.19599999999997,-0.9924000000000002,43.58560000000002,12.0,4.0,2.0,4.0,6.0,70.0,0.0,0.0,0.0,0.0,58.92,72.10862918387086,3.0081985082069003,121.72862410467502,1,7742,training
-A-4115,"2-hydroxy-3,5-dinitrobenzoic acid","InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",LWFUFLREGJMOIZ-UHFFFAOYSA-N,OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,-1.057125752,0.0,1,G1,228.116,0.9067999999999998,48.3749,16.0,6.0,2.0,9.0,3.0,84.0,1.0,0.0,0.0,1.0,143.81,86.85228628332895,3.5727545380551327,460.5038631394357,1,7742,training
-A-4116,2-phenylethan-1-ol,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",WRMNZCZEMHIOCP-UHFFFAOYSA-N,OCCc1ccccc1,-0.7859239136,0.0422840790633597,3,G5,122.16699999999996,1.2214,37.23180000000001,9.0,1.0,1.0,1.0,2.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,2.61489994009295,157.4784207656209,1,7742,training
-A-4119,ethenyl acetate,"InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3",XTXRWKRVRITETP-UHFFFAOYSA-N,CC(=O)OC=C,-0.6339227122,0.0,1,G1,86.09,0.693,21.96299999999999,6.0,2.0,0.0,2.0,1.0,34.0,0.0,0.0,0.0,0.0,26.3,36.41954166838576,3.046489080910934,65.94833690207419,1,7742,training
-A-4123,salicylonitrile,"InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H",CHZCERSEMVWNHL-UHFFFAOYSA-N,Oc1ccccc1C#N,-0.7749656265,0.0954082422872603,3,G5,119.123,1.26388,32.8218,9.0,2.0,1.0,2.0,0.0,44.0,1.0,0.0,0.0,1.0,44.02,52.9831586675583,3.199326438626795,249.3382179862608,1,7742,training
-A-4124,"sodium 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C14H8BrNO5S.Na/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18;/h1-5H,16H2,(H,19,20,21);/q;+1/p-1",TXMRAEGWZZVGIH-UHFFFAOYSA-M,[Na+].Nc1c(cc(Br)c2C(=O)c3ccccc3C(=O)c12)[S]([O-])(=O)=O,-1.3055373023,0.0,1,G1,404.1730000000002,-1.2851999999999997,79.8246,23.0,6.0,1.0,9.0,1.0,112.0,2.0,0.0,1.0,3.0,117.36,161.78506853631924,1.919998833867396e-06,971.3731866889484,1,7742,training
-A-4126,"2-benzofuran-1,3-dione; 2-(2-hydroxyethoxy)ethanol","InChI=1S/C8H4O3.C4H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;5-1-3-7-4-2-6/h1-4H;5-6H,1-4H2",ZLBFMYQIKPWYBC-UHFFFAOYSA-N,OCCOCCO.O=C1OC(=O)c2ccccc12,-1.4052404634,0.0,1,G1,254.238,-0.0152000000000001,61.17860000000004,18.0,6.0,2.0,6.0,4.0,98.0,1.0,0.0,1.0,2.0,93.06,103.75965796936994,2.0337661869874363e-07,377.7835918076663,1,7742,training
-A-4127,"disodium (4Z)-3-hydroxy-4-[2-(2-hydroxy-3,5-dinitrophenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one 4-nitroaniline 3-aminobenzene-1-sulfonate 5-amino-2-(phenylamino)benzene-1-sulfonate iron","InChI=1S/C12H8N4O7.C12H12N2O3S.C6H6N2O2.C6H7NO3S.Fe.2Na/c17-7-1-2-8(11(18)5-7)13-14-9-3-6(15(20)21)4-10(12(9)19)16(22)23;13-9-6-7-11(12(8-9)18(15,16)17)14-10-4-2-1-3-5-10;7-5-1-3-6(4-2-5)8(9)10;7-5-2-1-3-6(4-5)11(8,9)10;;;/h1-5,14,18-19H;1-8,14H,13H2,(H,15,16,17);1-4H,7H2;1-4H,7H2,(H,8,9,10);;;/q;;;;;2*+1/p-2/b13-8-;;;;;;",GPGKAHBGRXSZGY-DULHVBCPSA-L,[Na+].[Na+].[Fe].Nc1ccc(cc1)[N+]([O-])=O.Nc2cccc(c2)[S]([O-])(=O)=O.Nc3ccc(Nc4ccccc4)c(c3)[S]([O-])(=O)=O.OC\5=CC(=O)C=CC5=N/Nc6cc(cc(c6O)[N+]([O-])=O)[N+]([O-])=O,-2.5268154232,0.0,1,G1,995.6510000000002,-1.1707999999999907,222.20079999999984,65.0,21.0,7.0,29.0,9.0,332.0,5.0,0.0,1.0,6.0,415.83,422.855352146833,8.71171685968068e-07,2822.706749428763,1,7742,training
-A-4128,benzoic acid,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",WPYMKLBDIGXBTP-UHFFFAOYSA-N,OC(=O)c1ccccc1,-1.619929844,0.0452226064107283,3,G5,122.12299999999996,1.3848,33.4013,9.0,1.0,1.0,2.0,1.0,46.0,1.0,0.0,0.0,1.0,37.3,52.75210108613335,2.981454614041131,203.415952604261,1,7742,training
-A-4132,benzyl formate,"InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2",UYWQUFXKFGHYNT-UHFFFAOYSA-N,O=COCc1ccccc1,-1.6731198028999998,0.0,1,G1,136.14999999999998,1.3596,37.295000000000016,10.0,2.0,0.0,2.0,3.0,52.0,1.0,0.0,0.0,1.0,26.3,59.43635467784082,2.4987708532837547,193.6723816963364,1,7742,training
-A-4133,1-ethoxybutane,"InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3",PZHIWRCQKBBTOW-UHFFFAOYSA-N,CCCCOCC,-1.5499606595,0.0,1,G1,102.177,1.823,31.400999999999986,7.0,1.0,0.0,1.0,4.0,44.0,0.0,0.0,0.0,0.0,9.23,45.67750682931947,2.447472887876344,23.36099039894992,1,7742,training
-A-4138,1-carbamimidamido-N-(2-methylphenyl)methanimidamide,"InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)",SQZCAOHYQSOZCE-UHFFFAOYSA-N,Cc1ccccc1N=C(N)N=C(N)N,-1.8422414993,0.0,1,G1,191.238,0.2146200000000002,58.2712,14.0,1.0,3.0,5.0,1.0,74.0,1.0,0.0,0.0,1.0,102.78,82.33654652544519,2.9777358315168203,376.5436330900115,1,7742,training
-A-4143,N-(2-methylphenyl)-3-oxobutanamide,"InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)",TVZIWRMELPWPPR-UHFFFAOYSA-N,CC(=O)CC(=O)Nc1ccccc1C,-1.8501922609,0.0228787453,2,G3,191.23,1.91262,55.106700000000025,14.0,2.0,1.0,3.0,3.0,74.0,1.0,0.0,0.0,1.0,46.17,83.12902007517556,2.649628786208871,358.0600935330303,1,7742,training
-A-4144,[1-(carbamoylamino)-2-methylpropyl]urea,"InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)",QFHMNFAUXJAINK-UHFFFAOYSA-N,CC(C)C(NC(N)=O)NC(N)=O,-1.8096943587,0.47712125475,2,G3,174.20399999999998,-0.694899999999999,44.06419999999999,12.0,2.0,4.0,6.0,3.0,70.0,0.0,0.0,0.0,0.0,110.23999999999998,70.66651156114163,4.0396960957048975,164.38689879982144,1,7742,training
-A-4145,"2-Chloro-1,1-difluoroethane","InChI=1S/C2H3ClF2/c3-1-2(4)5/h2H,1H2",ATEBGNALLCMSGS-UHFFFAOYSA-N,FC(F)CCl,-0.9229632085,0.0,1,G1,100.495,1.4903,16.724,5.0,0.0,0.0,3.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,33.7385301749603,2.5395388613593903,21.60964047443681,1,7742,training
-A-4146,"2,2'-(1,3-phenylene)dipropan-2-ol","InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3",UGPWRRVOLLMHSC-UHFFFAOYSA-N,CC(C)(O)c1cccc(c1)C(C)(C)O,-1.8635330455,0.0332400285999999,2,G3,194.274,2.1414000000000004,56.931600000000046,14.0,2.0,2.0,2.0,2.0,78.0,1.0,0.0,0.0,1.0,40.46,85.20952331026862,3.148163892365612,286.5789935420091,1,7742,training
-A-4147,2-ethyl-6-methylaniline,"InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3",JJVKJJNCIILLRP-UHFFFAOYSA-N,CCc1cccc(C)c1N,-1.7061271762,0.0657104321000001,2,G3,135.20999999999995,2.13962,44.96940000000002,10.0,1.0,1.0,1.0,1.0,54.0,1.0,0.0,0.0,1.0,26.02,61.86612015969951,3.14303948130643,228.16991743324436,1,7742,training
-A-4149,calcium sulfate,"InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2",OSGAYBCDTDRGGQ-UHFFFAOYSA-L,[Ca++].[O-][S]([O-])(=O)=O,-1.715687645,0.0244688415655958,3,G5,136.141,-1.7188,16.2286,6.0,4.0,0.0,6.0,0.0,32.0,0.0,0.0,0.0,0.0,80.25999999999999,65.1219505469518,0.0,90.7164928725825,1,7742,training
-A-4151,N-(4-methoxyphenyl)-3-oxobutanamide,"InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)",SWAJJKROCOJICG-UHFFFAOYSA-N,COc1ccc(NC(=O)CC(C)=O)cc1,-1.9014771833,0.0,1,G1,207.229,1.6127999999999998,56.92170000000002,15.0,3.0,1.0,4.0,4.0,80.0,1.0,0.0,0.0,1.0,55.4,88.24256530468249,2.5685736527852465,356.60071282200613,1,7742,training
-A-4152,"2-methyl-4-phenyl-1,3-dioxolane","InChI=1S/C10H12O2/c1-8-11-7-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3",YPPGSWWESBCSCT-UHFFFAOYSA-N,CC1OCC(O1)c2ccccc2,-1.805450609,0.0,1,G1,164.20399999999998,2.1205,45.68200000000003,12.0,2.0,0.0,2.0,1.0,64.0,1.0,1.0,1.0,2.0,18.46,72.11243088256793,2.113241499000559,245.27530899395387,1,7742,training
-A-4154,4-cyanophenyl acetate,"InChI=1S/C9H7NO2/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5H,1H3",CJGXWABHYYJNJH-UHFFFAOYSA-N,CC(=O)Oc1ccc(cc1)C#N,-1.7990172934,0.0,1,G1,161.16,1.48358,42.46600000000002,12.0,3.0,0.0,3.0,1.0,60.0,1.0,0.0,0.0,1.0,50.09,70.19387647370614,2.795385187635226,321.3769263952091,1,7742,training
-A-4158,"1,1-dichloroethene",InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,LGXVIGDEPROXKC-UHFFFAOYSA-N,ClC(Cl)=C,-1.5885809265000002,0.0228595367499999,2,G3,96.944,1.9352,20.846,4.0,0.0,0.0,2.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,35.02112256380525,2.8030394876740514,27.019550008653876,1,7742,training
-A-4165,"boron(+3) cation; N,N-dimethyloctan-1-amine; trichloride","InChI=1S/C10H23N.B.3ClH/c1-4-5-6-7-8-9-10-11(2)3;;;;/h4-10H2,1-3H3;;3*1H/q;+3;;;/p-3",SBDAPZFOTCURRM-UHFFFAOYSA-K,[B+3].[Cl-].[Cl-].[Cl-].CCCCCCCCN(C)C,-5.4653701933,0.0,1,G1,274.472,-6.460300000000005,57.68400000000005,15.0,1.0,0.0,5.0,7.0,92.0,0.0,0.0,0.0,0.0,3.24,116.56495384053656,-8.333332564583407e-08,85.06775238083793,1,7742,training
-A-4167,2-chlorobenzenethiol,"InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H",PWOBDMNCYMQTCE-UHFFFAOYSA-N,Sc1ccccc1Cl,-1.7800351331,0.4394509894319334,3,G5,144.62599999999998,2.6287000000000003,38.704000000000015,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,58.88973600978036,3.134861511345448,164.63833891467198,1,7742,training
-A-4169,3-aminopyrazine-2-carboxylic acid,"InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)",ZAGZIOYVEIDDJA-UHFFFAOYSA-N,Nc1nccnc1C(O)=O,-1.7631595965,0.0,1,G1,139.11399999999998,-0.2430000000000001,33.40369999999999,10.0,4.0,2.0,5.0,1.0,52.0,1.0,0.0,0.0,1.0,89.1,56.53128774503908,3.1529414466808685,260.8249054042835,1,7742,training
-A-4170,[(2-chlorophenyl)methyl]dimethylamine,"InChI=1S/C9H12ClN/c1-11(2)7-8-5-3-4-6-9(8)10/h3-6H,7H2,1-2H3",MZKKJAOOPDDXQQ-UHFFFAOYSA-N,CN(C)Cc1ccccc1Cl,-1.8493554218,0.8566052217500001,2,G2,169.65499999999997,2.4016,48.84300000000003,11.0,1.0,0.0,2.0,2.0,60.0,1.0,0.0,0.0,1.0,3.24,72.58932935977182,2.7755013203964274,232.75927179154445,1,7742,training
-A-4171,"calcium diethyl bis[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate]","InChI=1S/2C17H29O4P.Ca/c2*1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h2*9-10,18H,8,11H2,1-7H3,(H,19,20);/q;;+2/p-2",SJEZDMHBMZPMME-UHFFFAOYSA-L,[Ca++].CCO[P]([O-])(=O)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.CCO[P]([O-])(=O)Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C,-2.4616735699000003,0.0,1,G1,694.8400000000001,7.77340000000001,182.6405999999994,45.0,8.0,2.0,11.0,8.0,252.0,2.0,0.0,0.0,2.0,139.18,301.9687292915333,8.41739103707625e-07,1201.0130752227367,1,7742,training
-A-4175,"diallyl oxydiethane-2,1-diyl biscarbonate","InChI=1S/C12H18O7/c1-3-5-16-11(13)18-9-7-15-8-10-19-12(14)17-6-4-2/h3-4H,1-2,5-10H2",JHQVCQDWGSXTFE-UHFFFAOYSA-N,C=CCOC(=O)OCCOCCOC(=O)OCC=C,-2.0652647201,0.0,1,G1,274.26899999999995,1.6814,65.81300000000005,19.0,7.0,0.0,7.0,10.0,108.0,0.0,0.0,0.0,0.0,80.29,111.26517856944564,3.2632964780482347,259.80248600977023,1,7742,training
-A-4176,oct-7-en-1-ol,"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h2,9H,1,3-8H2",WXPWPYISTQCNDP-UHFFFAOYSA-N,OCCCCCCC=C,-1.7442328638,0.0160809291499999,2,G3,128.215,2.1152,40.3678,9.0,1.0,1.0,1.0,6.0,54.0,0.0,0.0,0.0,0.0,20.23,57.39847654861756,2.663883887398184,59.58797503894244,1,7742,training
-A-4178,benzenesulfonyl chloride,"InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H",CSKNSYBAZOQPLR-UHFFFAOYSA-N,Cl[S](=O)(=O)c1ccccc1,-1.88532188,0.0,1,G1,176.62400000000002,1.6141,39.480800000000016,10.0,2.0,0.0,4.0,1.0,54.0,1.0,0.0,0.0,1.0,34.14,63.86387098136106,3.2186466288823383,303.7795180972205,1,7742,training
-A-4179,"3-[(2-isopropyl-5-methylcyclohexyl)oxy]propane-1,2-diol","InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3",MDVYIGJINBYKOM-UHFFFAOYSA-N,CC(C)C1CCC(C)CC1OCC(O)CO,-2.0063585886,0.0,1,G1,230.348,1.817,64.17560000000006,16.0,3.0,2.0,3.0,5.0,96.0,0.0,1.0,1.0,1.0,49.69,98.81473798095853,2.4426551723460426,193.61672791871024,1,7742,training
-A-4180,3-hydroxy-4-methoxybenzaldehyde,"InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3",JVTZFYYHCGSXJV-UHFFFAOYSA-N,COc1ccc(C=O)cc1O,-1.8262432451,0.0,1,G1,152.14899999999997,1.2132999999999998,40.046300000000016,11.0,3.0,1.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,46.53,64.23058843003683,3.0854525021372017,268.03972257956417,1,7742,training
-A-4181,4-methylbenzaldehyde,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",FXLOVSHXALFLKQ-UHFFFAOYSA-N,Cc1ccc(C=O)cc1,-1.7237015325,0.4790429242999999,2,G3,120.15099999999998,1.80752,36.566500000000005,9.0,1.0,0.0,1.0,1.0,46.0,1.0,0.0,0.0,1.0,17.07,54.32280944833394,3.009781947786601,198.3125495565008,1,7742,training
-A-4182,4-amino-3-nitrophenol,"InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2",IQXUIDYRTHQTET-UHFFFAOYSA-N,Nc1ccc(O)cc1[N+]([O-])=O,-1.8337646505,0.0,1,G1,154.125,0.8825999999999998,39.17360000000001,11.0,4.0,2.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,89.38999999999999,62.21850329120549,3.232208870305491,297.8789117242989,1,7742,training
-A-4184,2-nitrophenol,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",IQUPABOKLQSFBK-UHFFFAOYSA-N,Oc1ccccc1[N+]([O-])=O,-1.8029142358,0.032277332906406,3,G5,139.11,1.3004000000000002,34.7612,10.0,3.0,1.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,63.37,56.87861259419278,3.1529414466808685,258.9247708743934,1,7742,training
-A-4186,5-pentyloxolan-2-one,"InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1",OALYTRUKMRCXNH-QMMMGPOBSA-N,CCCCC[C@H]1CCC(=O)O1,-1.8552940397,0.0,1,G1,156.225,2.2723000000000004,43.256000000000014,11.0,2.0,0.0,2.0,4.0,64.0,0.0,1.0,1.0,1.0,26.3,67.92802411902383,2.0359306195731133,131.52442279202947,1,7742,training
-A-4188,"1-(2,6-dimethylphenoxy)acetone","InChI=1S/C11H14O2/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6H,7H2,1-3H3",XDJULAUHYAJQBU-UHFFFAOYSA-N,CC(=O)COc1c(C)cccc1C,-1.9185447839,0.0,1,G1,178.231,2.2712400000000006,52.09200000000003,13.0,2.0,0.0,2.0,3.0,70.0,1.0,0.0,0.0,1.0,26.3,78.53118102103065,2.8069205617428654,295.6163594789427,1,7742,training
-A-4189,"2,5-dimethoxyaniline","InChI=1S/C8H11NO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,9H2,1-2H3",NAZDVUBIEPVUKE-UHFFFAOYSA-N,COc1ccc(OC)c(N)c1,-1.8588690394,0.0,1,G1,153.18099999999998,1.286,43.95840000000002,11.0,3.0,1.0,3.0,2.0,60.0,1.0,0.0,0.0,1.0,44.48,65.72826850431666,2.992962951841593,247.8474159248874,1,7742,training
-A-4192,"N-(2,4-dimethylphenyl)-3-oxobutanamide","InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)",HGVIAKXYAZRSEG-UHFFFAOYSA-N,CC(=O)CC(=O)Nc1ccc(C)cc1C,-1.9900786823,0.0,1,G1,205.257,2.2210400000000003,59.84370000000003,15.0,2.0,1.0,3.0,3.0,80.0,1.0,0.0,0.0,1.0,46.17,89.49396218957217,2.7237155741065955,396.608634681643,1,7742,training
-A-4193,N-(2-methoxy-5-methylphenyl)acetamide,"InChI=1S/C10H13NO2/c1-7-4-5-10(13-3)9(6-7)11-8(2)12/h4-6H,1-3H3,(H,11,12)",POLMNXCVMYMLSF-UHFFFAOYSA-N,COc1ccc(C)cc1NC(C)=O,-1.931164755,0.0,1,G1,179.21899999999997,1.96202,52.03470000000002,13.0,2.0,1.0,3.0,2.0,70.0,1.0,0.0,0.0,1.0,38.33,77.71610109024208,3.0053870485403893,320.70082633507934,1,7742,training
-A-4197,"5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one","InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3",QELUYTUMUWHWMC-UHFFFAOYSA-N,CC1=NN(C(=O)C1)c2ccccc2,-1.9250852844,0.0584994726999998,2,G3,174.203,1.7992,51.654000000000025,13.0,2.0,0.0,3.0,1.0,66.0,1.0,0.0,1.0,2.0,32.67,76.6721546998964,2.3262386182068613,356.4473120841761,1,7742,training
-A-4198,heptanal,"InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3",FXHGMKSSBGDXIY-UHFFFAOYSA-N,CCCCCCC=O,-1.7501244285,0.1129498510377274,3,G5,114.188,2.1557000000000004,34.822999999999986,8.0,1.0,0.0,1.0,5.0,48.0,0.0,0.0,0.0,0.0,17.07,51.09042581425296,2.616293090417985,50.34851554559677,1,7742,training
-A-4200,tert-butyl prop-2-enoate,"InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3",ISXSCDLOGDJUNJ-UHFFFAOYSA-N,CC(C)(C)OC(=O)C=C,-1.8045937153,0.1946911025000001,2,G3,128.17099999999996,1.5141,36.042,9.0,2.0,0.0,2.0,1.0,52.0,0.0,0.0,0.0,0.0,26.3,55.514368011575584,3.736394291812786,119.36806555425063,1,7742,training
-A-4202,"2-Hydroxy-N,N-dimethylpropanamide","InChI=1S/C5H11NO2/c1-4(7)5(8)6(2)3/h4,7H,1-3H3",YEBLAXBYYVCOLT-UHFFFAOYSA-N,CC(O)C(=O)N(C)C,1.6302351258,0.0,1,G1,117.148,-0.5446000000000002,30.374799999999983,8.0,2.0,1.0,3.0,1.0,48.0,0.0,0.0,0.0,0.0,40.54,48.91460900785912,3.65123357893369,78.42945954287093,1,7742,training
-A-4203,azanium 2-hydroxyacetate,"InChI=1S/C2H4O3.H3N/c3-1-2(4)5;/h3H,1H2,(H,4,5);1H3",UBKBVPONTPMQQW-UHFFFAOYSA-N,[NH4+].OCC([O-])=O,1.7009159091,0.0,1,G1,93.082,-1.8952,18.0776,6.0,3.0,2.0,4.0,1.0,38.0,0.0,0.0,0.0,0.0,96.86,34.98993311060856,0.0,44.05785641096992,1,7742,training
-A-4204,"1,1'-binaphthalene-8,8'-dicarboxylic acid","InChI=1S/C22H14O4/c23-21(24)17-11-3-7-13-5-1-9-15(19(13)17)16-10-2-6-14-8-4-12-18(20(14)16)22(25)26/h1-12H,(H,23,24)(H,25,26)",XGDAODQNSVFBGM-UHFFFAOYSA-N,OC(=O)c1cccc2cccc(c3cccc4cccc(C(O)=O)c34)c12,-2.2334403365,0.0,1,G1,342.35000000000014,5.056400000000003,100.80860000000006,26.0,2.0,2.0,4.0,3.0,126.0,4.0,0.0,0.0,4.0,74.6,148.49322232230418,2.186944659164913,1085.5829605486567,1,7742,training
-A-4205,2-methylpropyl prop-2-enoate,"InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3",CFVWNXQPGQOHRJ-UHFFFAOYSA-N,CC(C)COC(=O)C=C,-1.8067597771,0.2926971166136439,3,G5,128.17099999999996,1.3716000000000002,35.99399999999999,9.0,2.0,0.0,2.0,3.0,52.0,0.0,0.0,0.0,0.0,26.3,55.514368011575584,3.27250147237882,105.4837783761905,1,7742,training
-A-4206,3-phenylbutanal,"InChI=1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3",MYHGOWDLVRDUFA-UHFFFAOYSA-N,CC(CC=O)c1ccccc1,-1.86983286,0.0,1,G1,148.20499999999998,2.3791,45.53800000000003,11.0,1.0,0.0,1.0,3.0,58.0,1.0,0.0,0.0,1.0,17.07,67.05269367712717,2.680097320748244,215.57420335781512,1,7742,training
-A-4207,4-amino-3-methylphenol,"InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3",QGNGOGOOPUYKMC-UHFFFAOYSA-N,Cc1cc(O)ccc1N,-1.7894220529,0.0774509799999999,2,G3,123.155,1.2828199999999998,37.2562,9.0,2.0,2.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,46.25,53.930469683102295,3.171678030440916,220.15617759993404,1,7742,training
-A-4211,methyl 2-oxo-2-phenylacetate,"InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3",YLHXLHGIAMFFBU-UHFFFAOYSA-N,COC(=O)C(=O)c1ccccc1,-1.9142373478,1.4978393130999996,2,G2,164.16,1.0423,42.78850000000002,12.0,3.0,0.0,3.0,2.0,62.0,1.0,0.0,0.0,1.0,43.370000000000005,69.96281889228119,2.861313088009411,289.90177445528485,1,7742,training
-A-4215,disodium 6-amino-3-sulfo-2-[(E)-2-{4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalen-1-olate,"InChI=1S/C22H17N5O7S2.2Na/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31;;/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2",DNDMQQPFVIIALP-UHFFFAOYSA-L,[Na+].[Na+].Nc1ccc2c([O-])c(N=Nc3ccc(cc3)N=Nc4ccc(cc4)[S]([O-])(=O)=O)c(cc2c1)[S](O)(=O)=O,-0.4603540840999999,0.0,1,G1,571.5040000000002,-1.514799999999996,126.8202,38.0,11.0,2.0,16.0,6.0,184.0,4.0,0.0,0.0,4.0,210.09,261.3390074670523,2.5349975012942207e-06,1746.1536387374808,1,7742,training
-A-4216,4-(aminomethyl)-2-methoxyphenol hydrochloride,"InChI=1S/C8H11NO2.Cl/c1-11-8-4-6(5-9)2-3-7(8)10;/h2-4,10H,5,9H2,1H3;",LOYPVODLNGWOLM-UHFFFAOYSA-N,[Cl].COc1cc(CN)ccc1O,0.0188462521,0.0,1,G1,188.634,1.5489999999999997,48.40320000000002,12.0,3.0,2.0,4.0,2.0,67.0,1.0,0.0,0.0,1.0,55.48,77.56205027955521,1.209999748283388e-06,252.81321812853105,1,7742,training
-A-4217,"disodium 4-{4-[(E)-2-[5-(2-bromoprop-2-enamido)-2-sulfonatophenyl]diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}-2,5-dichlorobenzene-1-sulfonate","InChI=1S/C19H14BrCl2N5O8S2.2Na/c1-8(20)18(28)23-10-3-4-15(36(30,31)32)13(5-10)24-25-17-9(2)26-27(19(17)29)14-6-12(22)16(7-11(14)21)37(33,34)35;;/h3-7,17H,1H2,2H3,(H,23,28)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2",JVURCOFLRNSPQI-UHFFFAOYSA-L,[Na+].[Na+].CC1=NN(C(=O)C1N=Nc2cc(NC(=O)C(Br)=C)ccc2[S]([O-])(=O)=O)c3cc(Cl)c(cc3Cl)[S]([O-])(=O)=O,-0.5501699754,0.0,1,G1,699.2560000000002,-2.468299999999994,134.4260999999999,39.0,11.0,1.0,20.0,7.0,196.0,2.0,0.0,1.0,3.0,200.89,284.8507856700168,3.8024962222038873e-06,1638.3122345298518,1,7742,training
-A-4221,"tris(2-hydroxypropan-1-aminium) 2-hydroxypropane-1,2,3-tricarboxylate","InChI=1S/C6H8O7.C3H9NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(5)2-4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3,5H,2,4H2,1H3",KFAOXEXTCSIFGD-UHFFFAOYSA-N,CC(O)CN.OC(=O)CC(O)(CC(O)=O)C(O)=O,0.8629201268000001,0.0,1,G1,267.234,-1.9225999999999992,57.826400000000014,18.0,6.0,6.0,9.0,6.0,106.0,0.0,0.0,0.0,0.0,178.38,102.46024485465574,0.0,284.94276074949187,1,7742,training
-A-4223,"2-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3",ZTMADXFOCUXMJE-UHFFFAOYSA-N,Cc1c(O)cccc1O,0.1927727267,0.06681363665,2,G3,124.13899999999995,1.4062199999999998,34.5086,9.0,2.0,2.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,40.46,53.3848127382856,3.2478347337367035,197.9061775999341,1,7742,training
-A-4224,2-methylbut-3-en-2-ol,"InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3",HNVRRHSXBLFLIG-UHFFFAOYSA-N,CC(C)(O)C=C,0.351057238,0.356871381,2,G3,86.134,0.9433,26.494799999999987,6.0,1.0,1.0,1.0,1.0,36.0,0.0,0.0,0.0,0.0,20.23,38.30365020542773,3.4459912135188397,49.44900955152481,1,7742,training
-A-4225,dilithium adipate,"InChI=1S/C6H10O4.2Li/c7-5(8)3-1-2-4-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);;/q;2*+1/p-2",ZPJGNHUPXGDASP-UHFFFAOYSA-L,[Li+].[Li+].[O-]C(=O)CCCCC([O-])=O,0.0846221527,0.3207377110894062,5,G5,158.008,-7.945400000000004,28.48199999999999,12.0,4.0,0.0,6.0,5.0,58.0,0.0,0.0,0.0,0.0,80.25999999999999,95.070604356157,-4.049999451000077e-07,121.50977500432694,1,7742,training
-A-4226,dilithium(1+) ion decanedioate,"InChI=1S/C10H18O4.2Li/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;;/h1-8H2,(H,11,12)(H,13,14);;/q;2*+1/p-2",QFFPUGXEOWMNCP-UHFFFAOYSA-L,[Li+].[Li+].[O-]C(=O)CCCCCCCCC([O-])=O,-0.0473478928,0.3207377110466919,5,G5,214.116,-6.384999999999998,46.95000000000002,16.0,4.0,0.0,6.0,9.0,82.0,0.0,0.0,0.0,0.0,80.25999999999999,120.53037281374344,-8.449997543000735e-07,165.65784284662087,1,7742,training
-A-4227,dilithium(1+) ion nonanedioate,"InChI=1S/C9H16O4.2Li/c10-8(11)6-4-2-1-3-5-7-9(12)13;;/h1-7H2,(H,10,11)(H,12,13);;/q;2*+1/p-2",KCEQQLDYFGMIGU-UHFFFAOYSA-L,[Li+].[Li+].[O-]C(=O)CCCCCCCC([O-])=O,-0.017921985,0.3207377110703323,5,G5,200.089,-6.7751,42.33300000000001,15.0,4.0,0.0,6.0,8.0,76.0,0.0,0.0,0.0,0.0,80.25999999999999,114.16543069934684,-7.199998222500451e-07,155.4952794320032,1,7742,training
-A-4228,"7-amino-4-hydroxy-3-[[4-[(4-sulphophenyl)azo]phenyl]azo]naphthalene-2-sulphonic acid, compound with 2,2',2''-nitrilotriethanol (1:2)","InChI=1S/C22H17N5O7S2.2C6H15NO3/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31;2*8-4-1-7(2-5-9)3-6-10/h1-12,26H,23H2,(H,29,30,31)(H,32,33,34);2*8-10H,1-6H2/b25-24?,27-21-;;",UXTCBUCQMQNXQI-XDJFIHLNSA-N,Nc1ccc2C(=O)C(=N/Nc3ccc(cc3)N=Nc4ccc(cc4)[S](O)(=O)=O)\C(=Cc2c1)[S](O)(=O)=O.OCCN(CCO)CCO.OCCN(CCO)CCO,-0.6359046156,0.0,1,G1,825.9199999999996,0.3546000000000025,208.0375999999996,56.0,18.0,10.0,22.0,18.0,308.0,3.0,0.0,1.0,4.0,328.8,323.6067466882286,4.448477876590582e-07,1948.5822775202923,1,7742,training
-A-4232,"disodium 7-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2-sulfonate","InChI=1S/C21H16Cl2N6O10S3.2Na/c22-19-25-20(23)27-21(26-19)24-13-3-6-15-11(9-13)10-16(41(33,34)35)17(18(15)30)29-28-12-1-4-14(5-2-12)40(31,32)8-7-39-42(36,37)38;;/h1-6,9-10,30H,7-8H2,(H,33,34,35)(H,36,37,38)(H,24,25,26,27);;/q;2*+1/p-2",QPRQPQPFGRDKCN-UHFFFAOYSA-L,[Na+].[Na+].Oc1c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2cc(c1N=Nc4ccc(cc4)[S](=O)(=O)CCO[S]([O-])(=O)=O)[S]([O-])(=O)=O,-1.5783823574,0.0,1,G1,723.4620000000002,-2.641199999999996,145.02569999999983,44.0,16.0,2.0,23.0,10.0,222.0,4.0,0.0,0.0,4.0,253.42,304.045509221906,3.3749956215685056e-06,2035.123865810248,1,7742,training
-A-4236,"2-hydroxypropanoic acid; 7-{[bis({[3-(diethylamino)propyl]amino})-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-[(E)-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)diazen-1-yl]naphthalene-2-sulfonic acid","InChI=1S/C34H46N12O5S.C3H6O3/c1-5-45(6-2)17-9-15-35-31-40-32(36-16-10-18-46(7-3)8-4)42-33(41-31)37-23-11-13-25-22(19-23)20-28(52(49,50)51)29(30(25)47)44-43-24-12-14-26-27(21-24)39-34(48)38-26;1-2(4)3(5)6/h11-14,19-21,47H,5-10,15-18H2,1-4H3,(H2,38,39,48)(H,49,50,51)(H3,35,36,37,40,41,42);2,4H,1H3,(H,5,6)",LAVCAJLTFZEZAW-UHFFFAOYSA-N,CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc3c(O)c(N=Nc4ccc5NC(=O)Nc5c4)c(cc3c2)[S](O)(=O)=O)n1.CC(O)C(O)=O,-0.64043406,0.0,1,G1,824.9660000000003,5.045100000000002,222.7384999999996,58.0,16.0,9.0,21.0,20.0,314.0,5.0,0.0,0.0,5.0,286.73999999999995,335.15693324060345,1.150396691499387e-06,2303.935210860604,1,7742,training
-A-4237,tin(4+) disulfate,"InChI=1S/H2O4S.Sn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2",OBBXFSIWZVFYJR-UHFFFAOYSA-L,[Sn++].[O-][S]([O-])(=O)=O,-0.0578238563,0.0,1,G1,214.774,-1.7188,16.2286,6.0,4.0,0.0,6.0,0.0,34.0,0.0,0.0,0.0,0.0,80.25999999999999,52.08466540399562,0.0,90.7164928725825,1,7742,training
-A-4242,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,"InChI=1S/C9H18O4/c1-4-9(13-8(2)10)12-7-5-6-11-3/h9H,4-7H2,1-3H3",USDXBNSCKZJDLC-UHFFFAOYSA-N,CCC(OCCCOC)OC(C)=O,-0.0168484647,0.01267423235,2,G3,190.239,1.3387,48.29000000000004,13.0,4.0,0.0,4.0,7.0,78.0,0.0,0.0,0.0,0.0,44.760000000000005,79.16094573156681,3.4182863869895925,135.5763913228534,1,7742,training
-A-4249,sodium nonyl sulfate,"InChI=1S/C9H20O4S.Na/c1-2-3-4-5-6-7-8-9-13-14(10,11)12;/h2-9H2,1H3,(H,10,11,12);/q;+1/p-1",FTWCSAMTIKSPAT-UHFFFAOYSA-M,[Na+].CCCCCCCCCO[S]([O-])(=O)=O,-0.1361989598,0.0,1,G1,246.304,-0.7821999999999991,53.642200000000045,15.0,4.0,0.0,6.0,9.0,86.0,0.0,0.0,0.0,0.0,66.43,115.0233726813199,0.0,216.15223395576248,1,7742,training
-A-4250,Basic red 1:1,"InChI=1S/C27H29N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28-29H,6-7H2,1-5H3;1H/q+1;/p-1",WDTZNHRKHNKDOU-UHFFFAOYSA-M,[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(c2cc1C)c4ccccc4C(=O)OC,-1.3909846109,0.0,1,G1,464.9930000000003,3.8051400000000033,132.70389999999995,33.0,4.0,2.0,6.0,6.0,172.0,4.0,0.0,0.0,4.0,61.66,200.10406507752947,3.062496356212904e-06,1264.4973087394076,1,7742,training
-A-4252,4-ethoxyaniline,"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3",IMPPGHMHELILKG-UHFFFAOYSA-N,CCOc1ccc(N)cc1,-0.8608353259999999,0.0122840956999999,2,G3,137.182,1.6675,42.02340000000001,10.0,2.0,1.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,35.25,60.61472327480977,2.693803452362809,192.9174941941729,1,7742,training
-A-4254,3-(2-chlorophenyl)-3-oxopropanenitrile,"InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2",SBSWHTFHLWSSQS-UHFFFAOYSA-N,Clc1ccccc1C(=O)CC#N,-2.1751395948,0.0,1,G1,179.60599999999997,2.43638,46.01250000000002,12.0,2.0,0.0,3.0,2.0,60.0,1.0,0.0,0.0,1.0,40.86,75.38359747108093,2.966312247577214,340.6269263952092,1,7742,training
-A-4257,2-[(2-methylprop-2-enoyl)oxy]ethyl 3-oxobutanoate,"InChI=1S/C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h1,4-6H2,2-3H3",IBDVWXAVKPRHCU-UHFFFAOYSA-N,CC(=O)CC(=O)OCCOC(=O)C(C)=C,-1.0636822045,0.0,1,G1,214.217,0.6280000000000001,52.03000000000003,15.0,5.0,0.0,5.0,6.0,84.0,0.0,0.0,0.0,0.0,69.67000000000002,88.04578378435981,3.545971120529369,279.53733522821653,1,7742,training
-A-4258,"1,3-dihydro-2-benzofuran-1-one","InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2",WNZQDUSMALZDQF-UHFFFAOYSA-N,O=C1OCc2ccccc12,-0.8627210528,0.0,1,G1,134.13399999999996,1.357,35.56150000000001,10.0,2.0,0.0,2.0,0.0,50.0,1.0,0.0,1.0,2.0,26.3,58.43052352431159,2.6100618752317595,278.3410097152755,1,7742,training
-A-4259,"3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid","InChI=1S/C10H11N3O3S/c1-7-5-10(11)13(12-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6,11H,5H2,1H3,(H,14,15,16)",INHXSMASASFALB-UHFFFAOYSA-N,CC1=NN(C(=N)C1)c2cccc(c2)[S](O)(=O)=O,-1.1387882185,0.0,1,G1,253.283,1.4965700000000002,64.18830000000003,17.0,4.0,2.0,7.0,2.0,90.0,1.0,0.0,1.0,2.0,93.82,98.82461960915803,2.446226843006028,606.977067223963,1,7742,training
-A-4264,methyl (2Z)-3-aminobut-2-enoate,"InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3+",XKORCTIIRYKLLG-ONEGZZNKSA-N,COC(=O)\C=C(/C)N,-0.8059235439,0.0,1,G1,115.132,0.0218999999999999,29.960399999999996,8.0,3.0,1.0,3.0,1.0,46.0,0.0,0.0,0.0,0.0,52.32,48.12437447979509,3.7016454312284,113.59707739381874,1,7742,training
-A-4267,"1-N,1-N-bis(2-hydroxyethyl)benzene-1,4-bis(aminium) sulfate","InChI=1S/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)",KMCFMEHSEWDYKG-UHFFFAOYSA-N,Nc1ccc(cc1)N(CCO)CCO.O[S](O)(=O)=O,-0.2184130526,0.0,1,G1,294.329,-0.5929999999999997,71.41640000000004,19.0,6.0,5.0,9.0,5.0,110.0,1.0,0.0,0.0,1.0,144.32,111.2170682405154,5.554285332610438e-07,433.59261093713553,1,7742,training
-A-4268,ammonium hydrogen carbonate,"InChI=1S/3CH2O3.2H3N.2Zn/c3*2-1(3)4;;;;/h3*(H2,2,3,4);2*1H3;;/q;;;;;2*+2/p-4",QOPSSYZLVIENBR-UHFFFAOYSA-J,[NH4+].[NH4+].[Zn++].[Zn++].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O,-0.2897617622,0.0460013392499999,2,G3,346.8820000000001,-6.593600000000002,28.15760000000001,16.0,9.0,2.0,13.0,0.0,88.0,0.0,0.0,0.0,0.0,262.57,114.76892319001158,-1.3499999962500004e-08,124.30376252379816,1,7742,training
-A-4270,nickel(2+) ion diacetate,"InChI=1S/2C2H4O2.Ni/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",AIYYMMQIMJOTBM-UHFFFAOYSA-L,[Ni++].CC([O-])=O.CC([O-])=O,0.0005376801,0.0,1,G1,176.78099999999998,-2.490099999999999,21.36199999999999,9.0,4.0,0.0,5.0,0.0,56.0,0.0,0.0,0.0,0.0,80.25999999999999,62.79817284874024,-7.199999951999999e-08,70.56842503028855,1,7742,training
-A-4271,"1,1,1,3,3,3-hexafluoropropan-2-ol","InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",BYEAHWXPCBROCE-UHFFFAOYSA-N,OC(C(F)(F)F)C(F)(F)F,0.020110333,0.0,1,G1,168.03599999999997,1.4719,18.1168,10.0,1.0,1.0,7.0,0.0,62.0,0.0,0.0,0.0,0.0,20.23,51.256581426376194,4.231132186198015,97.14178630198492,1,7742,training
-A-4277,2-(acetyloxy)ethyl acetate,"InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3",JTXMVXSTHSMVQF-UHFFFAOYSA-N,CC(=O)OCCOC(C)=O,0.068474963,0.0145490396298627,3,G5,146.142,0.1126,33.26599999999999,10.0,4.0,0.0,4.0,3.0,58.0,0.0,0.0,0.0,0.0,52.6,59.11409625891388,3.0550899395377584,113.70950594454668,1,7742,training
-A-4278,"disodium 1-amino-9,10-dihydro-9,10-dioxo-4-[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]anthracene-2-sulphonate","InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34;;/h1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2",JALBGZPFNQMHSM-UHFFFAOYSA-L,[Na+].[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(cc4)[S](=O)(=O)CCO[S]([O-])(=O)=O)cc1[S]([O-])(=O)=O,-0.5639623965,0.0103717458368876,3,G5,626.5540000000003,-5.049599999999993,129.55129999999997,40.0,13.0,2.0,18.0,8.0,200.0,3.0,0.0,1.0,4.0,229.95999999999995,273.2443446692472,2.801663854183526e-06,1826.0871799457016,1,7742,training
-A-4282,disodium 2-[(E)-2-(4-{4-[(E)-2-(2-sulfonatophenyl)ethenyl]phenyl}phenyl)ethenyl]benzene-1-sulfonate,"InChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34;;/h1-20H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b19-13-,20-14-;;",PMPJQLCPEQFEJW-GNTLFSRWSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1ccccc1\C=C/c2ccc(cc2)c3ccc(cc3)\C=C/c4ccccc4[S]([O-])(=O)=O,-1.504668533,0.0,1,G1,562.5760000000002,-0.4893999999999938,138.54439999999985,38.0,6.0,0.0,10.0,7.0,182.0,4.0,0.0,0.0,4.0,114.39999999999998,266.76731939641206,2.534997328069576e-06,1534.4517305273637,1,7742,training
-A-4283,"1,1,1,3,3,3-hexachloroacetone","InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9",DOJXGHGHTWFZHK-UHFFFAOYSA-N,ClC(Cl)(Cl)C(=O)C(Cl)(Cl)Cl,-1.1797979201,0.0,1,G1,264.75,3.2959,45.587,10.0,1.0,0.0,7.0,0.0,60.0,0.0,0.0,0.0,0.0,17.07,87.45025471795657,4.398990539719588,124.05236848565256,1,7742,training
-A-4285,dibutoxyphosphinic acid,"InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)",JYFHYPJRHGVZDY-UHFFFAOYSA-N,CCCCO[P](O)(=O)OCCCC,-1.0872511921,0.0099351624999999,2,G3,210.20999999999995,2.720200000000001,51.54530000000004,13.0,3.0,1.0,5.0,8.0,80.0,0.0,0.0,0.0,0.0,55.760000000000005,79.86478071429066,3.4851076896510653,146.22301638775744,1,7742,training
-A-4287,2-ethoxyethyl 2-methylprop-2-enoate,"InChI=1S/C8H14O3/c1-4-10-5-6-11-8(9)7(2)3/h2,4-6H2,1,3H3",SFPNZPQIIAJXGL-UHFFFAOYSA-N,CCOCCOC(=O)C(C)=C,-0.9674738601,0.0,1,G1,158.19699999999995,1.1422,42.26600000000001,11.0,3.0,0.0,3.0,5.0,64.0,0.0,0.0,0.0,0.0,35.53,66.99285535547907,3.2485759314192304,140.27259690535837,1,7742,training
-A-4291,ethyl 2-chloro-3-oxobutanoate,"InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3",RDULEYWUGKOCMR-UHFFFAOYSA-N,CCOC(=O)C(Cl)C(C)=O,-0.9859492465,0.0367116714780029,3,G5,164.588,0.7459,36.955000000000005,10.0,3.0,0.0,4.0,3.0,58.0,0.0,0.0,0.0,0.0,43.370000000000005,64.30381725628867,3.8231925262701543,143.92835504489477,1,7742,training
-A-4293,"trisodium 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfonatophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonate","InChI=1S/C27H24Cl2N14O12S3.3Na/c1-3-43-20(45)17(19(30)44)9(2)18(21(43)46)42-41-13-7-12(15(57(50,51)52)8-16(13)58(53,54)55)34-27-38-23(29)37-25(40-27)32-10-4-5-14(56(47,48)49)11(6-10)33-26-36-22(28)35-24(31)39-26;;;/h4-8,41H,3H2,1-2H3,(H2,30,44)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,31,33,35,36,39)(H2,32,34,37,38,40);;;/q;3*+1/p-3/b42-18-;;;",FGZWHMWBAASFOQ-YMOXRGJDSA-K,[Na+].[Na+].[Na+].CCN1C(=O)C(=N/Nc2cc(Nc3nc(Cl)nc(Nc4ccc(c(Nc5nc(N)nc(Cl)n5)c4)[S]([O-])(=O)=O)n3)c(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O)\C(=C(C(N)=O)C1=O)C,-0.7590012125,0.0,1,G1,969.628,-9.140900000000014,196.05419999999995,61.0,24.0,6.0,34.0,13.0,306.0,4.0,0.0,1.0,5.0,415.9099999999999,420.2313464241324,4.271105092565568e-06,2840.6821712755595,1,7742,training
-A-4296,1-(diethylamino)propan-2-ol,"InChI=1S/C7H17NO/c1-4-8(5-2)6-7(3)9/h7,9H,4-6H2,1-3H3",BHUXAQIVYLDUQV-UHFFFAOYSA-N,CCN(CC)CC(C)O,0.1021113643,0.0,1,G1,131.219,0.7089999999999999,39.4688,9.0,2.0,1.0,2.0,4.0,56.0,0.0,0.0,0.0,0.0,23.47,57.482971136608576,3.307394083663299,59.93649058453921,1,7742,training
-A-4301,ethanethioamide,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",YUKQRDCYNOVPGJ-UHFFFAOYSA-N,CC(N)=S,0.3363395335,0.0,1,G1,75.136,0.2924,22.4594,4.0,1.0,1.0,2.0,0.0,24.0,0.0,0.0,0.0,0.0,26.02,30.80286408644375,2.8030394876740514,29.019550008653876,1,7742,training
-A-4303,1-methoxypropan-2-yl acetate,"InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3",LLHKCFNBLRBOGN-UHFFFAOYSA-N,COCC(C)OC(C)=O,0.0830232388,0.1239353854154806,3,G5,132.159,0.5844,33.10399999999999,9.0,3.0,0.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,35.53,54.95257415887011,3.259231489128124,90.30376252379816,1,7742,training
-A-4304,ammonium sodium 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulphonatophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonate,"InChI=1S/C26H24N4O9S3.H3N.Na/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4;;/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38);1H3;/q;;+1/p-1",BPSOMXDZJFRMBW-UHFFFAOYSA-M,[NH4+].[Na+].COc1cc(c(C)cc1NC(=O)C(N=Nc2ccc(cc2)c3sc4c(ccc(C)c4[S]([O-])(=O)=O)n3)C(C)=O)[S]([O-])(=O)=O,-0.6230624777,0.0,1,G1,671.7110000000002,1.457140000000001,157.04989999999978,44.0,13.0,2.0,18.0,9.0,228.0,4.0,0.0,0.0,4.0,243.91,278.88151357992587,3.374995516068621e-06,1978.2597840331623,1,7742,training
-A-4305,"5,8,11,13,16,19-hexaoxatricosane","InChI=1S/C17H36O6/c1-3-5-7-18-9-11-20-13-15-22-17-23-16-14-21-12-10-19-8-6-4-2/h3-17H2,1-2H3",DKWHHTWSTXZKDW-UHFFFAOYSA-N,CCCCOCCOCCOCOCCOCCOCCCC,-1.3016357757,0.0,1,G1,336.4690000000001,2.643700000000001,89.86300000000008,23.0,6.0,0.0,6.0,20.0,140.0,0.0,0.0,0.0,0.0,55.38000000000001,141.25959623521658,2.9219621943934726,183.52261344043652,1,7742,training
-A-4307,bromo(chloro)methane,InChI=1S/CH2BrCl/c2-1-3/h1H2,JPOXNPPZZKNXOV-UHFFFAOYSA-N,ClCBr,-0.8891641024,1.5,2,G2,129.384,1.5776,19.647,3.0,0.0,0.0,2.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,32.910064860352584,1.6329931618554523,4.754887502163468,1,7742,training
-A-4308,2-aminobenzamide,"InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)",PXBFMLJZNCDSMP-UHFFFAOYSA-N,NC(=O)c1ccccc1N,-0.9139223167,0.0,1,G1,136.15399999999994,0.3677,39.3723,10.0,2.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,69.11,58.63764872796276,3.1529414466808685,257.53794892648057,1,7742,training
-A-4312,(3Z)-hex-3-en-1-ol,"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-",UFLHIIWVXFIJGU-ARJAWSKDSA-N,CC\C=C/CCO,-0.7858548038,0.0353567304999999,2,G3,100.161,1.335,31.133799999999983,7.0,1.0,1.0,1.0,3.0,42.0,0.0,0.0,0.0,0.0,20.23,44.66859231982434,2.7771492902446893,48.14170945007629,1,7742,training
-A-4321,tetrasodium tris(peroxol) dicarbonate,"InChI=1S/2CH2O3.4Na.3H2O2/c2*2-1(3)4;;;;;3*1-2/h2*(H2,2,3,4);;;;;3*1-2H/q;;4*+1;;;/p-4",MSLRPWGRFCKNIZ-UHFFFAOYSA-J,[Na+].[Na+].[Na+].[Na+].OO.OO.OO.[O-]C([O-])=O.[O-]C([O-])=O,-0.3094338224,0.0302734555879608,3,G5,314.0180000000001,-16.82580000000002,26.5648,18.0,12.0,6.0,16.0,0.0,90.0,0.0,0.0,0.0,0.0,247.76,188.83438391645345,-7.920918352720711e-09,80.07820003461549,1,7742,training
-A-4322,"Nonylphenol, ethoxylated","InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3",BLXVTZPGEOGTGG-UHFFFAOYSA-N,CCCCCCCCCc1ccc(OCCOCCO)cc1,-0.3045102393,0.0,1,G1,308.462,4.367400000000004,91.53880000000008,22.0,3.0,1.0,3.0,14.0,126.0,1.0,0.0,0.0,1.0,38.69,135.1969748178627,2.0588206075648365,348.20285778166306,1,7742,training
-A-4323,amino(imino)methanaminium; cyanosulfanide,"InChI=1S/CH5N3.CHNS/c2-1(3)4;2-1-3/h(H5,2,3,4);3H",ZJYYHGLJYGJLLN-UHFFFAOYSA-N,NC(N)=N.SC#N,1.106488088,0.20348325532271,4,G5,118.165,-0.76415,30.70050000000001,7.0,3.0,4.0,5.0,0.0,40.0,0.0,0.0,0.0,0.0,99.68,47.02280303391605,0.0,78.18080946738405,1,7742,training
-A-4324,sodium dodecyl sulfate,"InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1",DBMJMQXJHONAFJ-UHFFFAOYSA-M,[Na+].CCCCCCCCCCCCO[S]([O-])(=O)=O,-0.2838814082999999,0.1571149404348425,5,G5,288.385,0.3880999999999996,67.49320000000006,18.0,4.0,0.0,6.0,12.0,104.0,0.0,0.0,0.0,0.0,66.43,134.11819902450975,0.0,254.80302513413508,1,7742,training
-A-4326,1-cyanoprop-2-en-1-yl acetate,"InChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3,6H,1H2,2H3",MEHLEOUIWVWVBF-UHFFFAOYSA-N,CC(=O)OC(C=C)C#N,-0.8986939452,0.0,1,G1,125.127,0.62768,31.363999999999987,9.0,3.0,0.0,3.0,2.0,48.0,0.0,0.0,0.0,0.0,50.09,53.54200557864768,3.730978910158575,156.9310205151832,1,7742,training
-A-4329,2-methylcyclohexanol,"InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3",NDVWOBYBJYUSMF-UHFFFAOYSA-N,CC1CCCCC1O,-0.864495868,0.0,1,G1,114.188,1.5574,33.63879999999999,8.0,1.0,1.0,1.0,0.0,48.0,0.0,1.0,1.0,1.0,20.23,50.71730631287597,2.2794002709583667,60.78707744334402,1,7742,training
-A-4334,1-phenoxypropan-2-ol,"InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3",IBLKWZIFZMJLFL-UHFFFAOYSA-N,CC(O)COc1ccccc1,-1.0034177306,0.0687911346999999,2,G3,152.19299999999998,1.4462,43.61780000000003,11.0,2.0,1.0,2.0,3.0,60.0,1.0,0.0,0.0,1.0,29.46,66.43400844438968,2.392291165701933,193.97752353949224,1,7742,training
-A-4335,2-(1-methylcarbamimidamido)acetic acid,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",CVSVTCORWBXHQV-UHFFFAOYSA-N,CN(CC(O)=O)C(N)=N,-0.9387416733,0.00984006985,2,G3,131.135,-1.1037299999999988,32.1799,9.0,2.0,3.0,5.0,2.0,52.0,0.0,0.0,0.0,0.0,90.41,52.574908589740026,3.632432151939845,133.77443751081734,1,7742,training
-A-4336,2-methylaniline,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",RNVCVTLRINQCPJ-UHFFFAOYSA-N,Cc1ccccc1N,-0.8539252345,0.5985956598755611,4,G4,107.156,1.57722,35.59139999999999,8.0,1.0,1.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,26.02,49.13623593090629,3.134861511345448,160.49662946459569,1,7742,training
-A-4337,3-[(2-ethylhexyl)oxy]propan-1-amine,"InChI=1S/C11H25NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-10,12H2,1-2H3",DVFGEIYOLIFSRX-UHFFFAOYSA-N,CCCCC(CC)COCCCN,-1.096509119,0.0,1,G1,187.32699999999997,2.5682,57.79640000000005,13.0,2.0,1.0,2.0,9.0,80.0,0.0,0.0,0.0,0.0,35.25,82.84210809831521,3.253702897046664,96.09106854813167,1,7742,training
-A-4339,3-methylbutanal,"InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3",YGHRJJRRZDOVPD-UHFFFAOYSA-N,CC(C)CC=O,-0.7590833569,0.0557534892115543,3,G5,86.13399999999999,1.2314,25.518999999999988,6.0,1.0,0.0,1.0,2.0,36.0,0.0,0.0,0.0,0.0,17.07,38.36054158545974,2.8141442217770303,39.20310343869658,1,7742,training
-A-4342,L-histidine monohydrochloride,"InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H/t5-;/m0./s1",QZNNVYOVQUKYSC-JEDNCBNOSA-N,[Cl-].N[C@@H](Cc1[nH]cnc1)C(O)=O.[H+],-0.1076498856,0.0,1,G1,191.618,-3.5193999999999974,39.01490000000001,12.0,3.0,3.0,6.0,3.0,68.0,1.0,0.0,0.0,1.0,92.0,76.88857603594505,0.0,242.03722002332836,1,7742,training
-A-4344,pentasodium bis(phosphonatooxy)phosphinate,"InChI=1S/5Na.H5O10P3/c;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+1;/p-5",HWGNBUXHKFFFIH-UHFFFAOYSA-I,[Na+].[Na+].[Na+].[Na+].[Na+].[O-][P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])([O-])=O,-0.3954232123,0.0,1,G1,367.8620000000001,-18.8346,24.9895,18.0,10.0,0.0,18.0,4.0,80.0,0.0,0.0,0.0,0.0,184.97,213.28839827041176,-7.199999529900033e-08,287.4748411004877,1,7742,training
-A-4349,2-methoxyethyl prop-2-enoate,"InChI=1S/C6H10O3/c1-3-6(7)9-5-4-8-2/h3H,1,4-5H2,2H3",HFCUBKYHMMPGBY-UHFFFAOYSA-N,COCCOC(=O)C=C,0.0439416783999999,0.0,1,G1,130.14299999999997,0.3620000000000001,33.03199999999999,9.0,3.0,0.0,3.0,4.0,52.0,0.0,0.0,0.0,0.0,35.53,54.262971126685855,3.0655033793880806,98.4760951781588,1,7742,training
-A-4350,[(4-sulfamoylphenyl)amino]azanium chloride,"InChI=1S/C6H9N3O2S.ClH/c7-9-5-1-3-6(4-2-5)12(8,10)11;/h1-4,9H,7H2,(H2,8,10,11);1H",IKEURONJLPUALY-UHFFFAOYSA-N,[H+].[Cl-].NNc1ccc(cc1)[S](N)(=O)=O,-0.1912743698,0.0,1,G1,223.685,-3.2638999999999987,46.737300000000005,13.0,4.0,3.0,7.0,2.0,74.0,1.0,0.0,0.0,1.0,98.20999999999998,84.02985023182544,0.0,367.1679360709388,1,7742,training
-A-4351,"1,1-dimethylurea","InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)",YBBLOADPFWKNGS-UHFFFAOYSA-N,CN(C)C(N)=O,0.2124315669,0.0,1,G1,88.11,-0.3732999999999997,23.270399999999995,6.0,1.0,1.0,3.0,0.0,36.0,0.0,0.0,0.0,0.0,46.33,36.730381723882616,3.2575861612334887,59.813537528125096,1,7742,training
-A-4353,decasodium 2-[(E)-2-{2-sulfonato-4-[(E)-2-{3-sulfonato-4-[(E)-2-{2-sulfonato-4-[(E)-2-{4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]phenyl}ethenyl]phenyl}diazen-1-yl]phenyl}ethenyl]-5-[(E)-2-{4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]benzene-1-sulfonate 2-[(E)-2-{2-sulfonato-4-[(E)-2-{4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]phenyl}ethenyl]-5-[(E)-2-{4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]benzene-1-sulfonate,"InChI=1S/C52H38N10O18S6.C38H28N8O12S4.10Na/c63-81(64,65)47-25-21-41(22-26-47)55-53-37-13-17-39(18-14-37)57-59-43-9-5-33(49(29-43)83(69,70)71)1-3-35-7-11-45(31-51(35)85(75,76)77)61-62-46-12-8-36(52(32-46)86(78,79)80)4-2-34-6-10-44(30-50(34)84(72,73)74)60-58-40-19-15-38(16-20-40)54-56-42-23-27-48(28-24-42)82(66,67)68;47-59(48,49)35-19-15-31(16-20-35)41-39-27-7-11-29(12-8-27)43-45-33-5-3-25(37(23-33)61(53,54)55)1-2-26-4-6-34(24-38(26)62(56,57)58)46-44-30-13-9-28(10-14-30)40-42-32-17-21-36(22-18-32)60(50,51)52;;;;;;;;;;/h1-32H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);1-24H,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;;;;;;;/q;;10*+1/p-10/b3-1+,4-2+,55-53?,56-54?,59-57?,60-58?,62-61?;2-1+,41-39?,42-40?,45-43?,46-44?;;;;;;;;;;",MVVIVTYJFSLIBC-QISMBRTESA-D,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(cc1)N=Nc2ccc(cc2)N=Nc3ccc(\C=C\c4ccc(cc4[S]([O-])(=O)=O)N=Nc5ccc(cc5)N=Nc6ccc(cc6)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O.[O-][S](=O)(=O)c7ccc(cc7)N=Nc8ccc(cc8)N=Nc9ccc(/C=C/c%10ccc(cc%10[S]([O-])(=O)=O)N=Nc%11ccc(\C=C\c%12ccc(cc%12[S]([O-])(=O)=O)N=Nc%13ccc(cc%13)N=Nc%14ccc(cc%14)[S]([O-])(=O)=O)c(c%11)[S]([O-])(=O)=O)c(c9)[S]([O-])(=O)=O,-1.2315456851,0.0,1,G1,2420.103999999997,-9.29600000000004,514.1880000000015,158.0,48.0,0.0,68.0,34.0,756.0,14.0,0.0,0.0,14.0,794.4800000000002,1124.7416594696144,7.958332397570939e-07,8713.637497227039,1,7742,training
-A-4356,2-hydroxy-2-phenylacetic acid,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",IWYDHOAUDWTVEP-UHFFFAOYSA-N,OC(C(O)=O)c1ccccc1,-0.0321269405,0.077872061049355,5,G5,152.149,0.8046,39.03760000000002,11.0,2.0,2.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,57.53,63.91127695272596,2.851177890164404,242.77390023702043,1,7742,training
-A-4359,"5,5-dimethylimidazolidine-2,4-dione","InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)",YIROYDNZEPTFOL-UHFFFAOYSA-N,CC1(C)NC(=O)NC1=O,0.0384738201,0.0,1,G1,128.131,-0.3956000000000001,30.753399999999992,9.0,2.0,2.0,4.0,0.0,50.0,0.0,1.0,1.0,1.0,58.2,52.615956899190365,2.813681674411189,173.79680833403853,1,7742,training
-A-4361,"tetrasodium 5-({4-[(2-hydroxyethyl)amino]-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-[(E)-2-[4-({4-[(2-hydroxyethyl)amino]-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl]benzene-1-sulfonate","InChI=1S/C36H36N12O14S4.4Na/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56;;;;/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;;;/q;4*+1/b8-7+;;;;",HECFMGCMMKUMIN-YZNHWISSSA-N,[Na+].[Na+].[Na+].[Na+].OCCNc1nc(Nc2cccc(c2)[S](O)(=O)=O)nc(Nc3ccc(\C=C\c4ccc(Nc5nc(NCCO)nc(Nc6cccc(c6)[S](O)(=O)=O)n5)cc4[S](O)(=O)=O)c(c3)[S](O)(=O)=O)n1,-0.8876904267,0.0,1,G1,1080.9820000000002,-8.987400000000038,237.89019999999985,70.0,22.0,12.0,34.0,20.0,348.0,6.0,0.0,0.0,6.0,407.4599999999999,488.5905948267419,4.200827171109759e-06,3080.0900152757854,1,7742,training
-A-4364,phenylphosphonic acid,"InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",QLZHNIAADXEJJP-UHFFFAOYSA-N,O[P](O)(=O)c1ccccc1,-1.0269230581,0.5978489709577908,5,G4,158.093,0.4895999999999999,38.12010000000002,10.0,1.0,2.0,4.0,1.0,54.0,1.0,0.0,0.0,1.0,57.53,58.48281104023684,3.087636787033165,250.95525572342748,1,7742,training
-A-4367,"disodium 2-[(E)-2-[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]benzoate","InChI=1S/C17H14N4O6S.2Na/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27;;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);;/q;2*+1/p-2",RTBLVNSNIFUUFC-UHFFFAOYSA-L,[Na+].[Na+].CC1=NN(C(=O)C1N=Nc2ccccc2C([O-])=O)c3ccc(cc3)[S]([O-])(=O)=O,-1.491314993,0.0,1,G1,446.35200000000026,-5.1627999999999945,94.07670000000002,30.0,9.0,0.0,13.0,5.0,144.0,2.0,0.0,1.0,3.0,154.72,215.95215997255045,2.2499985849384198e-06,1119.3232423921334,1,7742,training
-A-4371,"sodium 4-[(dichloro-1,3,5-triazin-2-yl)amino]benzene-1-sulfonate","InChI=1S/C9H6Cl2N4O3S.Na/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18;/h1-4H,(H,16,17,18)(H,12,13,14,15);/q;+1/p-1",BAINTIMFWTXLNC-UHFFFAOYSA-M,[Na+].[O-][S](=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1,-1.3810309201,0.0,1,G1,343.127,-1.1699,67.53490000000001,20.0,7.0,1.0,11.0,3.0,100.0,2.0,0.0,0.0,2.0,107.9,146.34587153852448,1.999998780500763e-06,691.3826411623589,1,7742,training
-A-4376,4-methylpentan-2-one,"InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3",NTIZESTWPVYFNL-UHFFFAOYSA-N,CC(C)CC(C)=O,-0.8514795392,0.2853183834538808,4,G5,100.161,1.6215,30.13599999999998,7.0,1.0,0.0,1.0,2.0,42.0,0.0,0.0,0.0,0.0,17.07,44.72548369985635,3.126006652390634,64.58027134782355,1,7742,training
-A-4377,2-methoxyaniline,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",VMPITZXILSNTON-UHFFFAOYSA-N,COc1ccccc1N,-0.9443240129,0.0228879935499999,2,G3,123.155,1.2774,37.4064,9.0,2.0,1.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,35.25,54.24978116041317,3.0065240073265844,197.86256853719752,1,7742,training
-A-4379,{2-[2-(ethenyloxy)ethoxy]ethoxy}ethene,"InChI=1S/C8H14O3/c1-3-9-5-7-11-8-6-10-4-2/h3-4H,1-2,5-8H2",SAMJGBVVQUEMGC-UHFFFAOYSA-N,C=COCCOCCOC=C,-1.0530702077,0.0,1,G1,158.197,1.3232,43.11700000000002,11.0,3.0,0.0,3.0,8.0,64.0,0.0,0.0,0.0,0.0,27.69,67.25527545275791,2.785899708691937,89.5102929745152,1,7742,training
-A-4383,"trisodium 7-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}(methyl)amino)-4-hydroxy-3-[(E)-2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2-sulfonate","InChI=1S/C26H20ClN7O10S3.3Na/c1-34(26-30-24(27)29-25(31-26)28-15-5-4-6-17(13-15)45(36,37)38)16-9-10-18-14(11-16)12-21(47(42,43)44)22(23(18)35)33-32-19-7-2-3-8-20(19)46(39,40)41;;;/h2-13,32H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,28,29,30,31);;;/q;3*+1/p-3/b33-22-;;;",HTXSZYABOIULBS-ZHMXUHHZSA-K,[Na+].[Na+].[Na+].CN(c1ccc2c(c1)C=C(/C(=N/Nc3ccccc3[S]([O-])(=O)=O)C2=O)[S]([O-])(=O)=O)c4nc(Cl)nc(Nc5cccc(c5)[S]([O-])(=O)=O)n4,-0.7520299872,0.0,1,G1,788.085,-6.592800000000009,164.4974999999998,50.0,17.0,2.0,24.0,9.0,244.0,4.0,0.0,1.0,5.0,266.99999999999994,356.7068178354958,2.88999707756141e-06,2366.4976795045736,1,7742,training
-A-4386,copper(2+) dinitrate,InChI=1S/Cu.2NO3/c;2*2-1(3)4/q+2;2*-1,XTVVROIMIGLXTD-UHFFFAOYSA-N,[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O,0.8661228867,0.0,1,G1,187.554,-0.4807000000000001,20.722800000000003,9.0,6.0,0.0,9.0,0.0,57.0,0.0,0.0,0.0,0.0,132.4,58.77825628753051,-7.199999951999999e-08,69.05865002596163,1,7742,training
-A-4393,[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl](2-hydroxypropyl)dimethylammonium acetate,"InChI=1S/C21H29ClN5O3.C2H4O2/c1-5-25(12-13-27(3,4)15-16(2)28)18-8-6-17(7-9-18)23-24-21-11-10-19(26(29)30)14-20(21)22;1-2(3)4/h6-11,14,16,28H,5,12-13,15H2,1-4H3;1H3,(H,3,4)/q+1;/p-1",XSFKEMHKDFPDNK-UHFFFAOYSA-M,CCN(CC[N+](C)(C)CC(C)O)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+]([O-])=O.CC([O-])=O,-0.5731459846,0.0,1,G1,493.99200000000025,3.703300000000002,130.81560000000005,34.0,8.0,1.0,11.0,10.0,186.0,2.0,0.0,0.0,2.0,131.45999999999998,204.39133996276132,1.3344994622146738e-06,976.216176751534,1,7742,training
-A-4394,[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl](2-hydroxypropyl)dimethylammonium chloride,"InChI=1S/C21H29ClN5O3.ClH/c1-5-25(12-13-27(3,4)15-16(2)28)18-8-6-17(7-9-18)23-24-21-11-10-19(26(29)30)14-20(21)22;/h6-11,14,16,28H,5,12-13,15H2,1-4H3;1H/q+1;/p-1",ACBFJDARQXVXLX-UHFFFAOYSA-M,[Cl-].CCN(CC[N+](C)(C)CC(C)O)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+]([O-])=O,-0.5518943050999999,0.0,1,G1,470.4010000000002,1.9511000000000007,120.13460000000006,31.0,6.0,1.0,10.0,10.0,170.0,2.0,0.0,0.0,2.0,91.32999999999998,193.85296198074852,4.804992154946684e-06,889.0839826549795,1,7742,training
-A-4395,copper(2+) ion bis(5-oxopyrrolidine-2-carboxylate),"InChI=1S/2C5H7NO3.Cu/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2",CKBLQUOAMGLVCH-UHFFFAOYSA-L,[Cu++].[O-]C(=O)C1CCC(=O)N1.[O-]C(=O)C2CCC(=O)N2,-0.384250204,0.0,1,G1,319.76000000000005,-3.972699999999997,52.34340000000002,19.0,6.0,2.0,9.0,2.0,109.0,0.0,2.0,2.0,2.0,138.45999999999998,118.94779944787376,3.239999946180001e-07,350.21616690607414,1,7742,training
-A-4396,disodium 3-[(E)-2-{3-methoxy-4-[({2-methoxy-4-[(E)-2-(3-sulfonatophenyl)diazen-1-yl]phenyl}carbamoyl)amino]phenyl}diazen-1-yl]benzene-1-sulfonate,"InChI=1S/C27H24N6O9S2.2Na/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40;;/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2",MFZGSFUTGDGCSC-UHFFFAOYSA-L,[Na+].[Na+].COc1cc(ccc1NC(=O)Nc2ccc(cc2OC)N=Nc3cccc(c3)[S]([O-])(=O)=O)N=Nc4cccc(c4)[S]([O-])(=O)=O,-0.714875651,0.0,1,G1,684.6200000000002,-0.0051999999999954,155.79179999999974,46.0,13.0,2.0,19.0,10.0,228.0,4.0,0.0,0.0,4.0,223.43,308.1634759616358,3.681660832409582e-06,1852.3965021155104,1,7742,training
-A-4400,1-hydroxypropan-2-yl 2-methylprop-2-enoate 2-hydroxypropyl 2-methylprop-2-enoate,"InChI=1S/C7H12O3/c1-5(2)7(9)10-6(3)4-8/h6,8H,1,4H2,2-3H3",ZMARGGQEAJXRFP-UHFFFAOYSA-N,CC(CO)OC(=O)C(C)=C,-0.0449315461,0.0,1,G1,144.16999999999996,0.4865000000000001,37.45380000000001,10.0,3.0,1.0,3.0,3.0,58.0,0.0,0.0,0.0,0.0,46.53,60.30860176377159,3.683207392748761,139.78664559481848,1,7742,training
-A-4402,"diethyl pyridine-2,4-dicarboxylate","InChI=1S/C11H13NO4/c1-3-15-10(13)8-5-6-12-9(7-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3",MUUDQLHCIAOWPR-UHFFFAOYSA-N,CCOC(=O)c1ccnc(c1)C(=O)OCC,-1.2184148997,0.0,1,G1,223.22799999999995,1.435,56.15000000000003,16.0,5.0,0.0,5.0,4.0,86.0,1.0,0.0,0.0,1.0,65.49,93.39083844592442,2.860017285552168,356.07588186361244,1,7742,training
-A-4404,"potassium sodium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate","InChI=1S/C40H44N12O10S2.2K.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;;;2*+1/p-2/b12-11+;;;;",DQMJISXEQAOPNR-MOSUJMLHSA-L,[Na+].[Na+].[K].[K].OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc3ccc(\C=C\c4ccc(Nc5nc(Nc6ccccc6)nc(n5)N(CCO)CCO)cc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)n1,-1.8879601369,0.0,1,G1,1039.16,-4.161999999999989,247.68439999999964,68.0,22.0,8.0,28.0,22.0,338.0,6.0,0.0,0.0,6.0,327.25999999999993,521.819831887131,3.967494624140914e-06,2601.1366550119933,1,7742,training
-A-4405,2-hydroxy-2-methyl-1-phenylpropan-1-one,"InChI=1S/C10H12O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,12H,1-2H3",XMLYCEVDHLAQEL-UHFFFAOYSA-N,CC(C)(O)C(=O)c1ccccc1,-1.0915320913,0.0,1,G1,164.204,1.6402,47.07030000000003,12.0,2.0,1.0,2.0,2.0,64.0,1.0,0.0,0.0,1.0,37.3,71.84692742932317,2.944341945159362,269.6400954855593,1,7742,training
-A-4407,[(2-ethylhexyl)oxy]phosphonic acid,"InChI=1S/C8H18O.H3O4P/c1-3-5-6-8(4-2)7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;(H3,1,2,3,4)",FZQYZMODYSBPES-UHFFFAOYSA-N,CCCCC(CC)CO.O[P](O)(O)=O,-1.2377892845,1.67302848275,2,G2,228.225,1.2664999999999995,54.65470000000004,14.0,2.0,4.0,6.0,5.0,88.0,0.0,0.0,0.0,0.0,97.99,85.02622266539416,0.0,143.54596597980247,1,7742,training
-A-4411,2-methylbutanal,"InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3",BYGQBDHUGHBGMD-UHFFFAOYSA-N,CCC(C)C=O,-0.8212312637000001,0.0,1,G1,86.13399999999999,1.2314,25.518999999999988,6.0,1.0,0.0,1.0,2.0,36.0,0.0,0.0,0.0,0.0,17.07,38.36054158545974,2.964900494759057,41.20310343869659,1,7742,training
-A-4415,"trisodium 5-({4-chloro-6-[ethyl(phenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(E)-2-(4-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C28H24ClN7O10S3.3Na/c1-3-36(17-7-5-4-6-8-17)28-32-26(29)31-27(33-28)30-20-14-18(47(38,39)40)12-16-13-22(49(44,45)46)24(25(37)23(16)20)35-34-19-10-9-15(2)11-21(19)48(41,42)43;;;/h4-14,34H,3H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33);;;/q;3*+1/p-3/b35-24+;;;",WIBRJYWLQKJILM-YFVOZPKESA-K,[Na+].[Na+].[Na+].CCN(c1ccccc1)c2nc(Cl)nc(Nc3cc(cc4C=C(\C(=N/Nc5ccc(C)cc5[S]([O-])(=O)=O)C(=O)c34)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n2,-0.8004343948,0.0,1,G1,816.1390000000005,-5.89428,173.85149999999982,52.0,17.0,2.0,24.0,10.0,256.0,4.0,0.0,1.0,5.0,266.99999999999994,369.4367020642889,3.121108090277734e-06,2422.939261473325,1,7742,training
-A-4416,2-[(prop-2-en-1-yloxy)methyl]oxirane,"InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2",LSWYGACWGAICNM-UHFFFAOYSA-N,C=CCOCC1CO1,0.049756882,0.019459033,2,G3,114.144,0.5878,30.755999999999982,8.0,2.0,0.0,2.0,4.0,46.0,0.0,1.0,1.0,1.0,21.76,49.09561787311287,1.803593800954553,76.59772060569361,1,7742,training
-A-4423,"ethyl (2-methyl-1,3-dioxolan-2-yl)acetate","InChI=1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3",XWEOGMYZFCHQNT-UHFFFAOYSA-N,CCOC(=O)CC1(C)OCCO1,-0.1448235929,0.0,1,G1,174.19599999999997,0.7026000000000001,41.55900000000002,12.0,4.0,0.0,4.0,3.0,70.0,0.0,1.0,1.0,1.0,44.760000000000005,71.79017246364097,2.329307604435857,160.44079551951015,1,7742,training
-A-4424,"3,3'-[azoxybis[(2-methoxy-p-phenylene)azo]]bis[4,5-dihydroxynaphthalene-2,7-disulphonic] acid, lithium sodium salt","InChI=1S/C34H26N6O19S4.2Li.2Na/c1-58-25-11-17(3-5-21(25)35-37-31-27(62(52,53)54)9-15-7-19(60(46,47)48)13-23(41)29(15)33(31)43)39-40(45)18-4-6-22(26(12-18)59-2)36-38-32-28(63(55,56)57)10-16-8-20(61(49,50)51)14-24(42)30(16)34(32)44;;;;/h3-14,36,41-42,45H,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;;/q;4*+1/p-4/b35-21-,37-31-,38-32+,39-17+;;;;",OJJZXLAZFFTFNT-AZMQIZTHSA-J,[Li+].[Li+].[Na+].[Na+].COc1cc(ccc1N\N=C/2C(=O)c3c(O)cc(cc3C=C2[S]([O-])(=O)=O)[S]([O-])(=O)=O)N(O)\N=C\4C=CC(=N\N=C\5C(=O)c6c(O)cc(cc6C=C5[S]([O-])(=O)=O)[S]([O-])(=O)=O)\C(=C4)OC,-0.9094796777,0.0,1,G1,1006.703,-11.287600000000028,211.0035999999999,67.0,25.0,4.0,33.0,11.0,330.0,3.0,0.0,3.0,6.0,406.8,447.2335023832214,3.853328160075204e-06,3320.0655041633395,1,7742,training
-A-4428,"dilithium(1+) ion sodium hydrogen 4-amino-6-(2-{5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl}diazen-1-yl)-5-hydroxy-3-(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate","InChI=1S/C28H21ClF2N8O16S5.2Li.2Na/c29-21-26(30)34-28(31)35-27(21)33-14-3-6-17(57(43,44)45)16(11-14)37-39-24-19(59(49,50)51)10-12-9-18(58(46,47)48)23(22(32)20(12)25(24)40)38-36-13-1-4-15(5-2-13)56(41,42)8-7-55-60(52,53)54;;;;/h1-6,9-11,37H,7-8,32H2,(H,33,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b38-36?,39-24+;;;;",OBOXNUGISJYBKV-ZKLNYUHUSA-J,[Li+].[Li+].[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)[S](=O)(=O)CCO[S]([O-])(=O)=O)c(cc3C=C(\C(=N/Nc4cc(Nc5nc(F)nc(F)c5Cl)ccc4[S]([O-])(=O)=O)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.9138010179,0.0,1,G1,1015.1300000000005,-10.225400000000018,194.84589999999997,64.0,24.0,3.0,36.0,14.0,320.0,4.0,0.0,1.0,5.0,402.18,433.9683325726417,5.119994172256997e-06,3178.163656828082,1,7742,training
-A-4429,"5-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonic acid, sodium salt","InChI=1S/C27H22ClN7O16S5.4Na/c28-25-31-26(29-16-2-1-3-18(12-16)53(39,40)41)33-27(32-25)30-20-13-19(54(42,43)44)10-14-11-21(55(45,46)47)23(24(36)22(14)20)35-34-15-4-6-17(7-5-15)52(37,38)9-8-51-56(48,49)50;;;;/h1-7,10-13,34H,8-9H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33);;;;/q;4*+1/p-4/b35-23+;;;;",FBVKADSDGSVOTJ-SADQMHESSA-J,[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)OCC[S](=O)(=O)c1ccc(N\N=C/2C(=O)c3c(Nc4nc(Cl)nc(Nc5cccc(c5)[S]([O-])(=O)=O)n4)cc(cc3C=C2[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc1,-0.903187957,0.0,1,G1,984.2220000000002,-11.362600000000022,187.41919999999985,60.0,23.0,3.0,33.0,14.0,298.0,4.0,0.0,1.0,5.0,376.36,434.851771583401,4.499995337739476e-06,2929.152572117457,1,7742,training
-A-4430,"1,4-dimethyl butanedioate","InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3",MUXOBHXGJLMRAB-UHFFFAOYSA-N,COC(=O)CCC(=O)OC,-0.0752231636,0.3352145146044276,3,G5,146.142,0.1125999999999998,33.26599999999999,10.0,4.0,0.0,4.0,3.0,58.0,0.0,0.0,0.0,0.0,52.60000000000001,59.11409625891388,3.352921516464098,113.70950594454668,1,7742,training
-A-4433,"1,2-bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,2-dicarboxylate","InChI=1S/C14H18O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h1-2,9-12H,3-8H2",KTPIWUHKYIJBCR-UHFFFAOYSA-N,O=C(OCC1CO1)C2CC=CCC2C(=O)OCC3CO3,-1.3401088604,0.0,1,G1,282.29200000000003,0.4528000000000001,66.75200000000004,20.0,6.0,0.0,6.0,6.0,110.0,0.0,2.0,3.0,3.0,77.66,116.55362714032856,1.5223348742253842,371.8871910558692,1,7742,training
-A-4434,calcium bis((2Z)-4-oxopent-2-en-2-olate),"InChI=1S/2C5H7O2.Ca/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2",XVYOQBDTLDXFQL-UHFFFAOYSA-N,[Ca++].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O,-1.2665270421,0.0,1,G1,238.296,0.3565800000000001,57.07800000000002,15.0,4.0,0.0,5.0,4.0,80.0,0.0,0.0,0.0,0.0,68.28,119.79141760632751,-1.7999999750625006e-07,195.80694332859096,1,7742,training
-A-4435,disodium 6-amino-5-[(E)-2-[4-(2-bromoprop-2-enamido)-2-sulfonatophenyl]diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate,"InChI=1S/C19H15BrN4O8S2.2Na/c1-9(20)19(26)22-11-3-5-14(16(7-11)34(30,31)32)23-24-18-13(21)4-2-10-6-12(33(27,28)29)8-15(25)17(10)18;;/h2-8,21,23-24H,1H2,(H,22,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2",LRXBCDZWNALTBO-UHFFFAOYSA-L,[Na+].[Na+].[O-][S](=O)(=O)C1=CC(=O)C2=C(NNc3ccc(NC(=O)C(Br)=C)cc3[S]([O-])(=O)=O)C(=N)C=CC2=C1,-1.6785332004,0.0,1,G1,615.3510000000001,-4.855829999999994,122.62320000000004,36.0,11.0,4.0,17.0,7.0,178.0,1.0,0.0,2.0,3.0,208.48,258.2957097802311,3.239997244727428e-06,1513.2937838759897,1,7742,training
-A-4436,"3,4-dihydroxybenzonitrile","InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H",NUWHYWYSMAPBHK-UHFFFAOYSA-N,Oc1ccc(cc1O)C#N,-1.0235160951,0.0210045715,2,G3,135.122,0.96948,34.48660000000001,10.0,3.0,2.0,3.0,0.0,50.0,1.0,0.0,0.0,1.0,64.25,57.77739241975432,3.2001177806223087,288.1478479159225,1,7742,training
-A-4437,2-[2-(2-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}ethoxy)ethoxy]ethyl 2-methylprop-2-enoate,"InChI=1S/C16H26O7/c1-13(2)15(17)22-11-9-20-7-5-19-6-8-21-10-12-23-16(18)14(3)4/h1,3,5-12H2,2,4H3",LTHJXDSHSVNJKG-UHFFFAOYSA-N,CC(=C)C(=O)OCCOCCOCCOCCOC(=O)C(C)=C,-1.4186392601,0.0,1,G1,330.37700000000007,1.2748,84.00300000000004,23.0,7.0,0.0,7.0,14.0,132.0,0.0,0.0,0.0,0.0,80.29000000000002,136.72494702703213,3.1925747986300785,353.8899895914504,1,7742,training
-A-4438,4-aminobenzenesulfonic acid,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",HVBSAKJJOYLTQU-UHFFFAOYSA-N,Nc1ccc(cc1)[S](O)(=O)=O,-1.1412730253,0.0361608049086436,3,G5,173.19299999999998,0.5155000000000001,40.669,11.0,3.0,2.0,5.0,1.0,60.0,1.0,0.0,0.0,1.0,80.39,64.3999298265503,3.2015159310664942,340.5950744935719,1,7742,training
-A-4439,methoxycyclopentane,"InChI=1S/C6H12O/c1-7-6-4-2-3-5-6/h6H,2-5H2,1H3",SKTCDJAMAYNROS-UHFFFAOYSA-N,COC1CCCC1,-0.9037886388,0.0,1,G1,100.16100000000002,1.5754,29.264999999999983,7.0,1.0,0.0,1.0,1.0,42.0,0.0,1.0,1.0,1.0,9.23,44.67167567579024,2.1399633186493645,46.14170945007629,1,7742,training
-A-4440,"3,4-diaminobenzenesulfonic acid","InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)",FKSRSWQTEJTBMI-UHFFFAOYSA-N,Nc1ccc(cc1N)[S](O)(=O)=O,-1.1812163945,0.0,1,G1,188.208,0.0976999999999999,45.0814,12.0,4.0,3.0,6.0,1.0,66.0,1.0,0.0,0.0,1.0,106.41,69.73982052356301,3.327295999016508,399.2542667946855,1,7742,training
-A-4446,3-methylaniline,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",JJYPMNFTHPTTDI-UHFFFAOYSA-N,Cc1cccc(N)c1,-0.9508352475,0.0886136460312125,4,G5,107.156,1.5772199999999998,35.59139999999999,8.0,1.0,1.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,26.02,49.13623593090629,3.077660437970554,164.24662946459569,1,7742,training
-A-4450,2-methylbutan-2-ol,"InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3",MSXVEPNJUHWQHW-UHFFFAOYSA-N,CCC(C)(C)O,0.1266596907,0.0270492254186453,4,G5,88.14999999999998,1.1673,26.58879999999999,6.0,1.0,1.0,1.0,1.0,38.0,0.0,0.0,0.0,0.0,20.23,38.99325323761199,3.168489872670569,33.69332843436965,1,7742,training
-A-4451,rhodium(3+) ion trinitrate,InChI=1S/3NO3.Rh/c3*2-1(3)4;/q3*-1;+3,VXNYVYJABGOSBX-UHFFFAOYSA-N,[Rh+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O,0.6074112618999999,0.0,1,G1,288.918,-0.7198000000000002,31.084200000000006,13.0,9.0,0.0,13.0,0.0,78.0,0.0,0.0,0.0,0.0,198.6,81.47304318557761,-4.4999999833333336e-08,112.40947885963234,1,7742,training
-A-4453,thiourea,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",UMGDCJDMYOKAJW-UHFFFAOYSA-N,NC(N)=S,0.188516266,0.1022514542918446,6,G5,76.124,-0.8113000000000001,20.972800000000007,4.0,1.0,2.0,3.0,0.0,24.0,0.0,0.0,0.0,0.0,52.04,29.77781266905986,2.8030394876740514,29.019550008653876,1,7742,training
-A-4456,"5-(benzoylamino)-3-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulpho-2-naphthyl]azo]-4-hydroxynaphthalene-2,7-disulphonic acid, lithium sodium salt","InChI=1S/C32H21ClF2N6O11S3.Li.2Na/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-20-19(16)9-10-21(28(20)55(50,51)52)40-41-26-23(54(47,48)49)12-17-11-18(53(44,45)46)13-22(24(17)27(26)42)37-31(43)15-5-2-1-3-6-15;;;/h1-13,40H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3/b41-26+;;;",XBPKXTOUESGOQS-JVNZOHJBSA-K,[Li+].[Na+].[Na+].[O-][S](=O)(=O)c1cc(NC(=O)c2ccccc2)c3C(=O)C(=N/Nc4ccc5c(CNc6nc(F)nc(F)c6Cl)cccc5c4[S]([O-])(=O)=O)/C(=Cc3c1)[S]([O-])(=O)=O,-0.8900865081,0.0,1,G1,885.0980000000002,-5.203500000000006,188.05869999999985,58.0,16.0,3.0,26.0,10.0,284.0,5.0,0.0,1.0,6.0,279.9699999999999,388.7005638232024,2.9999962979075523e-06,2897.9917927878805,1,7742,training
-A-4458,"benzene-1,3-diol","InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",GHMLBKRAJCXXBS-UHFFFAOYSA-N,Oc1cccc(O)c1,1.0034883278,0.1324345936932436,4,G5,110.11199999999998,1.0978,29.771599999999992,8.0,2.0,2.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,40.46,47.01987062388899,3.077660437970554,166.38833891467198,1,7742,training
-A-4461,"2-[(allyloxy)methyl]-2-methylbutane-1,1-diol","InChI=1S/C9H18O3/c1-3-5-12-8-9(4-2,6-10)7-11/h3,10-11H,1,4-8H2,2H3",LZDXRPVSAKWYDH-UHFFFAOYSA-N,CCC(CO)(CO)COCC=C,-0.1997551773,0.0,1,G1,174.23999999999995,0.57,47.91160000000003,12.0,3.0,2.0,3.0,7.0,72.0,0.0,0.0,0.0,0.0,49.69,73.67119764471705,3.835346308033596,110.67739285527476,1,7742,training
-A-4463,3-methylbut-2-enal,"InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3",SEPQTYODOKLVSB-UHFFFAOYSA-N,CC(C)=CC=O,0.1165037469,0.0,1,G1,84.118,1.1515,25.49499999999999,6.0,1.0,0.0,1.0,1.0,34.0,0.0,0.0,0.0,0.0,17.07,37.67093855327549,3.405032612931118,68.00763013991067,1,7742,training
-A-4465,"3,5-dimethylhex-1-yn-3-ol","InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3",NECRQCBKTGZNMH-UHFFFAOYSA-N,CC(C)CC(C)(O)C#C,-1.0365979243,0.0,1,G1,126.19899999999996,1.4166999999999998,38.9118,9.0,1.0,1.0,1.0,2.0,52.0,0.0,0.0,0.0,0.0,20.23,57.08730497266109,3.7597162383419143,117.01955000865388,1,7742,training
-A-4468,"1,3-diazinane-2,4,6-trione","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)",HNYOPLTXPVRDBG-UHFFFAOYSA-N,O=C1CC(=O)NC(=O)N1,-1.0486616392,0.1174564797999999,2,G3,128.087,-1.2575,26.2984,9.0,3.0,2.0,5.0,0.0,48.0,0.0,1.0,1.0,1.0,75.27,50.41253688483752,2.636629855902423,140.967556752381,1,7742,training
-A-4470,6-chlorohexan-1-ol,"InChI=1S/C6H13ClO/c7-5-3-1-2-4-6-8/h8H,1-6H2",JNTPTNNCGDAGEJ-UHFFFAOYSA-N,OCCCCCCCl,-1.0824421952,0.0,1,G1,136.622,1.7779,36.2738,8.0,1.0,1.0,2.0,5.0,50.0,0.0,0.0,0.0,0.0,20.23,55.66146157889028,2.53006045688352,33.50977500432694,1,7742,training
-A-4471,suberonitrile,InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2,BTNXBLUGMAMSSH-UHFFFAOYSA-N,N#CCCCCCCC#N,-1.0810922867,0.0,1,G1,136.198,2.3741600000000007,38.928,10.0,2.0,0.0,2.0,5.0,54.0,0.0,0.0,0.0,0.0,47.58,62.079005191543246,2.8030823921911323,120.317030992143,1,7742,training
-A-4478,"tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol","InChI=1S/C12H20O2/c13-5-7-1-2-10-11-4-8(12(7)10)3-9(11)6-14/h7-14H,1-6H2",OTLDLKLSNZMTTA-UHFFFAOYSA-N,OCC1CCC2C3CC(CC3CO)C12,-1.2515054899,0.0,1,G1,196.29,1.2694,53.57960000000004,14.0,2.0,2.0,2.0,2.0,80.0,0.0,3.0,3.0,3.0,40.46,85.32458832999657,1.795609844790116,226.3616189347681,1,7742,training
-A-4479,hydroxy(phenyl)acetic acid,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1",IWYDHOAUDWTVEP-SSDOTTSWSA-N,O[C@@H](C(O)=O)c1ccccc1,-0.1416667622,0.0,1,G1,152.149,0.8046,39.03760000000002,11.0,2.0,2.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,57.53,63.91127695272596,2.851177890164404,242.77390023702043,1,7742,training
-A-4480,Alpha-Methylglucoside,"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3",HOVAGTYPODGVJG-UHFFFAOYSA-N,COC1OC(CO)C(O)C(O)C1O,0.7452125491,0.22310627455,2,G3,194.183,-2.5673,40.77620000000001,13.0,6.0,4.0,6.0,2.0,78.0,0.0,1.0,1.0,1.0,99.38,75.32709802847776,2.659390479692273,143.0617569290273,1,7742,training
-A-4483,"but-2-yne-1,4-diol; 2-(chloromethyl)oxirane","InChI=1S/C4H6O2.C3H5ClO/c5-3-1-2-4-6;4-1-3-2-5-3/h5-6H,3-4H2;3H,1-2H2",NHNWEVUXQTXHJI-UHFFFAOYSA-N,OCC#CCO.ClCC1CO1,0.7778715429,1.19316839715,2,G2,178.61499999999998,-0.4016000000000002,42.40760000000002,11.0,3.0,2.0,4.0,1.0,64.0,0.0,1.0,1.0,1.0,52.99,70.93340806684903,1.833333306444445e-07,126.35644994446471,1,7742,training
-A-4485,chromium(3+) ion trinitrate,InChI=1S/Cr.3NO3/c;3*2-1(3)4/q+3;3*-1,PHFQLYPOURZARY-UHFFFAOYSA-N,[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O,0.6456305496,0.0,1,G1,238.008,-0.7198000000000002,31.084200000000006,13.0,9.0,0.0,13.0,0.0,75.0,0.0,0.0,0.0,0.0,198.6,79.46322813499947,-4.4999999833333336e-08,112.40947885963234,1,7742,training
-A-4487,"disodium 4-amino-3-[(E)-2-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C28H23N9O7S2.2Na/c29-16-6-11-21(20(30)14-16)35-32-18-7-9-19(10-8-18)34-36-26-22(45(39,40)41)12-15-13-23(46(42,43)44)27(28(38)24(15)25(26)31)37-33-17-4-2-1-3-5-17;;/h1-14,33H,29-31H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b35-32?,36-34?,37-27+;;",YMIBJBNQAFRCFJ-DCWIDPHOSA-L,[Na+].[Na+].Nc1ccc(N=Nc2ccc(cc2)N=Nc3c(N)c4C(=O)C(=N/Nc5ccccc5)/C(=Cc4cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(N)c1,-0.827397585,0.0,1,G1,705.6460000000003,-1.273399999999995,168.38279999999992,48.0,16.0,4.0,20.0,8.0,234.0,4.0,0.0,1.0,5.0,283.36,317.9411618448302,3.12499553440776e-06,2229.5438574218697,1,7742,training
-A-4488,disodium 2-[carboxymethyl-[2-[carboxymethyl-(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate,"InChI=1S/C10H16N2O8.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2",ZGTMUACCHSMWAC-UHFFFAOYSA-L,[Na+].[Na+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O,-0.5054187441,0.0138074687980275,3,G5,336.2080000000001,-10.732600000000009,58.16560000000002,22.0,8.0,2.0,12.0,11.0,114.0,0.0,0.0,0.0,0.0,161.34,170.1932200521888,-1.8049992523503188e-06,325.12281476499334,1,7742,training
-A-4489,nitromethane,InChI=1S/CH3NO2/c1-2(3)4/h1H3,LYGJENNIWJXYER-UHFFFAOYSA-N,C[N+]([O-])=O,0.2335017655,0.0130991172499999,2,G3,61.040000000000006,-0.1071,12.9184,4.0,2.0,0.0,3.0,0.0,24.0,0.0,0.0,0.0,0.0,43.14,23.39222675032935,2.8030394876740514,29.019550008653876,1,7742,training
-A-4490,samarium(3+) ion trinitrate,InChI=1S/3NO3.Sm/c3*2-1(3)4;/q3*-1;+3,YZDZYSPAJSPJQJ-UHFFFAOYSA-N,[Sm+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O,0.4860173873,0.1488332279521278,3,G5,336.3720000000001,-0.7173000000000003,31.084200000000006,13.0,9.0,0.0,13.0,0.0,75.0,0.0,0.0,0.0,0.0,198.6,101.19605611259396,-4.4999999833333336e-08,112.40947885963234,1,7742,training
-A-4492,3-methylpent-1-yn-3-ol,"InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3",QXLPXWSKPNOQLE-UHFFFAOYSA-N,CCC(C)(O)C#C,0.0167319924,0.0496535527934499,3,G5,98.14499999999995,0.7806,29.747799999999987,7.0,1.0,1.0,1.0,1.0,40.0,0.0,0.0,0.0,0.0,20.23,44.35742074386788,3.655790926219941,86.84336711741774,1,7742,training
-A-4493,hexanedihydrazide,"InChI=1S/C6H14N4O2/c7-9-5(11)3-1-2-4-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12)",IBVAQQYNSHJXBV-UHFFFAOYSA-N,NNC(=O)CCCCC(=O)NN,-0.2324579511,0.0,1,G1,174.204,-1.473399999999999,43.128200000000014,12.0,4.0,4.0,6.0,5.0,70.0,0.0,0.0,0.0,0.0,110.24,70.60678360161158,3.211729783466108,141.6270750562502,1,7742,training
-A-4495,"1,2-dimethoxyethane","InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",XTHFKEDIFFGKHM-UHFFFAOYSA-N,COCCOC,1.0451691789,0.0,1,G1,90.122,0.2792,23.751999999999992,6.0,2.0,0.0,2.0,3.0,38.0,0.0,0.0,0.0,0.0,18.46,38.061167830033135,2.3390923149762908,17.509775004326936,1,7742,training
-A-4496,"1,4-dioxane",InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,RYHBNJHYFVUHQT-UHFFFAOYSA-N,C1COCCO1,1.0549945152,0.0,1,G1,88.106,0.0332,21.637999999999995,6.0,2.0,0.0,2.0,0.0,36.0,0.0,1.0,1.0,1.0,18.46,37.05533667650391,2.0,21.019550008653876,1,7742,training
-A-4498,1-methylpyrrolidin-2-one,"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",SECXISVLQFMRJM-UHFFFAOYSA-N,CN1CCCC1=O,1.0037817508,0.0,1,G1,99.133,0.2385999999999999,26.870999999999988,7.0,1.0,0.0,2.0,0.0,40.0,0.0,1.0,1.0,1.0,20.31,43.11454410213389,2.4784387393909566,90.08094399727418,1,7742,training
-A-4499,1-methylurea,"InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)",XGEGHDBEHXKFPX-UHFFFAOYSA-N,CNC(N)=O,1.1302814392,0.0,1,G1,74.083,-0.7155,18.643100000000004,5.0,1.0,2.0,3.0,0.0,30.0,0.0,0.0,0.0,0.0,55.12,30.15546812289068,2.847378923087672,42.91260938324327,1,7742,training
-A-4501,"2,6-dimethylmorpholine","InChI=1S/C6H8O7.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2",YASYEJJMZJALEJ-UHFFFAOYSA-N,O.OC(=O)CC(O)(CC(O)=O)C(O)=O,0.6774954055,0.0,1,G1,210.138,-2.0732,40.705000000000005,14.0,4.0,4.0,8.0,5.0,82.0,0.0,0.0,0.0,0.0,163.63,77.70621633714231,0.0,228.2160592478164,1,7742,training
-A-4503,2-(2-hydroxyethoxy)ethan-1-ol,"InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",MTHSVFCYNBDYFN-UHFFFAOYSA-N,OCCOCCO,0.9741986662,0.0,1,G1,106.121,-1.0124,24.99059999999999,7.0,3.0,2.0,3.0,4.0,44.0,0.0,0.0,0.0,0.0,49.69,42.53609010491827,2.447472887876344,26.115877901113382,1,7742,training
-A-4504,2-(2-oxoimidazolidin-1-yl)ethyl methacrylate,"InChI=1S/C9H14N2O3/c1-7(2)8(12)14-6-5-11-4-3-10-9(11)13/h1,3-6H2,2H3,(H,10,13)",PFPUZMSQZJFLBK-UHFFFAOYSA-N,CC(=C)C(=O)OCCN1CCNC1=O,0.7028481462999999,1.5,2,G2,198.222,0.1309,50.74470000000002,14.0,3.0,1.0,5.0,4.0,78.0,0.0,1.0,1.0,1.0,58.64,82.70963904069475,2.17895001043104,262.7826815104895,1,7742,training
-A-4507,2-[(2-aminoethyl)amino]ethan-1-ol,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",LHIJANUOQQMGNT-UHFFFAOYSA-N,NCCNCCO,0.9823282162,0.0,1,G1,104.153,-1.4729999999999996,29.009899999999995,7.0,3.0,3.0,3.0,4.0,44.0,0.0,0.0,0.0,0.0,58.28,43.51806400383614,2.447472887876344,28.870765403276856,1,7742,training
-A-4508,2-[(2-hydroxyethyl)(methyl)amino]ethan-1-ol,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",CRVGTESFCCXCTH-UHFFFAOYSA-N,CN(CCO)CCO,0.9238549272,0.0,1,G1,119.164,-1.0972000000000002,31.668599999999984,8.0,3.0,2.0,3.0,4.0,50.0,0.0,0.0,0.0,0.0,43.7,49.547320660011366,2.9196126414385533,43.69332843436965,1,7742,training
-A-4509,2-[2-(2-hydroxyethoxy)ethoxy]ethan-1-ol,"InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2",ZIBGPFATKBEMQZ-UHFFFAOYSA-N,OCCOCCOCCO,0.8234052513,0.0,1,G1,150.174,-0.9958000000000002,35.8096,10.0,4.0,2.0,4.0,7.0,62.0,0.0,0.0,0.0,0.0,58.92,60.379519563218366,2.6476048489438337,49.70950594454669,1,7742,training
-A-4510,2-[bis(2-hydroxyethyl)amino]ethan-1-ol,"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2",GSEJCLTVZPLZKY-UHFFFAOYSA-N,OCCN(CCO)CCO,0.8262602859999999,0.0,1,G1,149.19,-1.734699999999999,37.6974,10.0,4.0,3.0,4.0,6.0,62.0,0.0,0.0,0.0,0.0,63.93000000000001,60.70649652660399,3.2950821163049606,55.74860596185443,1,7742,training
-A-4511,2-chloroethan-1-ol,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",SZIFAVKTNFCBPC-UHFFFAOYSA-N,OCCCl,1.0941285967,0.0,1,G1,80.51400000000001,0.2174999999999999,17.805799999999998,4.0,1.0,1.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,20.23,30.201693121303844,1.9747448713915892,8.0,1,7742,training
-A-4512,2-cyanoacetic acid,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",MLIREBYILWEBDM-UHFFFAOYSA-N,OC(=O)CC#N,1.0702644103,0.0,1,G1,85.06200000000001,-0.0153199999999999,17.865799999999997,6.0,2.0,1.0,3.0,1.0,32.0,0.0,0.0,0.0,0.0,61.09,34.81747079033126,3.1275799516775438,91.45654516950492,1,7742,training
-A-4513,2-hydroxyethyl prop-2-enoate,"InChI=1S/C5H8O3/c1-2-5(7)8-4-3-6/h2,6H,1,3-4H2",OMIGHNLMNHATMP-UHFFFAOYSA-N,OCCOC(=O)C=C,0.9351079333,0.0,1,G1,116.116,-0.2921000000000002,28.24179999999999,8.0,3.0,1.0,3.0,3.0,46.0,0.0,0.0,0.0,0.0,46.53,47.57871753497837,3.1114301208164354,87.67457204070747,1,7742,training
-A-4514,2-hydroxypropanenitrile,"InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3",WOFDVDFSGLBFAC-UHFFFAOYSA-N,CC(O)C#N,1.1482586908,0.0,1,G1,71.07900000000001,-0.10922,17.2938,5.0,2.0,1.0,2.0,0.0,28.0,0.0,0.0,0.0,0.0,44.02,30.65594869028749,2.9394472463233274,52.40362799390803,1,7742,training
-A-4515,2-methylbut-3-yn-2-ol,"InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3",CEBKHWWANWSNTI-UHFFFAOYSA-N,CC(C)(O)C#C,1.0751110617,0.0,1,G1,84.118,0.3905,25.13079999999999,6.0,1.0,1.0,1.0,0.0,34.0,0.0,0.0,0.0,0.0,20.23,37.99247862947126,3.552734354515761,70.919684538544,1,7742,training
-A-4516,2-methylpropan-2-amine,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",YBRBMKDOPFTVDT-UHFFFAOYSA-N,CC(C)(C)N,1.1358509819,0.0,1,G1,73.13900000000001,0.7436,23.9404,5.0,1.0,1.0,1.0,0.0,32.0,0.0,0.0,0.0,0.0,26.02,33.17396806803208,3.0237157840738176,19.11941547876375,1,7742,training
-A-4517,2-methylpropan-2-ol,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",DKGAVHZHDRPRBM-UHFFFAOYSA-N,CC(C)(C)O,1.1300470117,0.0,1,G1,74.12299999999999,0.7771999999999999,21.971799999999995,5.0,1.0,1.0,1.0,0.0,32.0,0.0,0.0,0.0,0.0,20.23,32.62831112321538,3.0237157840738176,19.11941547876375,1,7742,training
-A-4518,2-methylpyridine,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",BSKHPKMHTQYZBB-UHFFFAOYSA-N,Cc1ccccn1,1.0309150604,0.0,1,G1,93.129,1.39002,28.973999999999997,7.0,1.0,0.0,1.0,0.0,36.0,1.0,0.0,0.0,1.0,12.89,43.01599321484009,3.0214653097240864,134.10736969541455,1,7742,training
-A-4519,2-sulfanylethan-1-ol,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",DGVVWUTYPXICAM-UHFFFAOYSA-N,OCCS,1.1071488253,0.0,1,G1,78.136,-0.0915,20.938799999999997,4.0,2.0,2.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,20.23,31.05349355782389,1.9747448713915892,8.0,1,7742,training
-A-4520,3-(dimethylamino)propan-1-ol,"InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3",PYSGFFTXMUWEOT-UHFFFAOYSA-N,CN(C)CCCO,0.9864676175,0.0,1,G1,103.165,-0.0696,30.256799999999984,7.0,2.0,1.0,2.0,3.0,44.0,0.0,0.0,0.0,0.0,23.47,44.753086907815366,2.6782577431647265,37.06139398862029,1,7742,training
-A-4522,4-hydroxybenzenesulfonic acid,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",FEPBITJSIHRMRT-UHFFFAOYSA-N,Oc1ccc(cc1)[S](O)(=O)=O,0.7590091939,0.05995770515,2,G3,174.177,0.6389000000000001,37.921400000000006,11.0,3.0,2.0,5.0,1.0,60.0,1.0,0.0,0.0,1.0,74.6,63.85427288173359,3.2015159310664942,337.3499619957353,1,7742,training
-A-4523,4-hydroxybutyl prop-2-enoate,"InChI=1S/C7H12O3/c1-2-7(9)10-6-4-3-5-8/h2,8H,1,3-6H2",NDWUBGAGUCISDV-UHFFFAOYSA-N,OCCCCOC(=O)C=C,0.8411251015000001,0.0,1,G1,144.17,0.4881,37.4758,10.0,3.0,1.0,3.0,5.0,58.0,0.0,0.0,0.0,0.0,46.53,60.30860176377159,3.033873494743956,109.41884680991984,1,7742,training
-A-4524,"N,N-dimethylacetamide",InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3,FXHOOIRPVKKKFG-UHFFFAOYSA-N,CN(C)C(C)=O,1.0598721633,0.0250639183500001,2,G3,87.12199999999999,0.0945,24.36799999999999,6.0,1.0,0.0,2.0,0.0,36.0,0.0,0.0,0.0,0.0,20.31,37.75543314126651,3.2575861612334887,58.568425030288566,1,7742,training
-A-4526,N-ethylethanamine,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",HPNMFZURTQLUMO-UHFFFAOYSA-N,CCNCC,1.1358509819,0.0,1,G1,73.139,0.6157999999999999,24.217699999999997,5.0,1.0,1.0,1.0,2.0,32.0,0.0,0.0,0.0,0.0,12.03,33.38393955462742,2.19060968716425,11.119415478763749,1,7742,training
-A-4527,N-methylacetamide,"InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)",OHLUUHNLEMFGTQ-UHFFFAOYSA-N,CNC(C)=O,1.1361123296,0.0,1,G1,73.095,-0.2477,19.7407,5.0,1.0,1.0,2.0,0.0,30.0,0.0,0.0,0.0,0.0,29.1,31.18051954027457,2.847378923087672,42.1577218810798,1,7742,training
-A-4528,aziridine,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",NOWKCMXCCJGMRR-UHFFFAOYSA-N,C1CN1,1.3658352118,0.0,1,G1,43.069,-0.4104,12.869700000000002,3.0,1.0,1.0,1.0,0.0,18.0,0.0,1.0,1.0,1.0,21.94,19.64822417230497,2.25,7.509775004326937,1,7742,training
-A-4529,"butane-1,2-diol","InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3",BMRWNKZVCUKKSR-UHFFFAOYSA-N,CCC(O)CO,1.0451691789,0.0,1,G1,90.122,-0.2503999999999999,23.383599999999998,6.0,2.0,2.0,2.0,2.0,38.0,0.0,0.0,0.0,0.0,40.46,37.4225448754114,2.7541847860376616,24.72905595320056,1,7742,training
-A-4530,"butane-2,3-diol","InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+",OWBTYPJTUOEWEK-ZXZARUISSA-N,C[C@@H](O)[C@H](C)O,1.0451691789,0.0,1,G1,90.122,-0.252,23.3616,6.0,2.0,2.0,2.0,1.0,38.0,0.0,0.0,0.0,0.0,40.46,37.4225448754114,2.993497243478473,26.52932501298081,1,7742,training
-A-4535,methanesulfonic acid,"InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)",AFVFQIVMOAPDHO-UHFFFAOYSA-N,C[S](O)(=O)=O,1.0172449791,0.0,1,G1,96.107,-0.4959999999999998,17.472600000000003,5.0,2.0,1.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,54.37,30.36788703787017,4.062942298971397,90.06147084052891,1,7742,training
-A-4536,methyl hydroxymethoxyacetate,"InChI=1S/C4H8O4/c1-7-4(6)2-8-3-5/h5H,2-3H2,1H3",RNVVYVPDHMKDTL-UHFFFAOYSA-N,COC(=O)COCO,0.9204425284,0.0,1,G1,120.104,-0.8742000000000003,25.05379999999999,8.0,4.0,1.0,4.0,3.0,48.0,0.0,0.0,0.0,0.0,55.760000000000005,47.0169236822729,2.988598647973156,70.43856189774725,1,7742,training
-A-4538,oxan-2-one,InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2,OZJPLYNZGCXSJM-UHFFFAOYSA-N,O=C1CCCCO1,0.9994921725,0.0,1,G1,100.117,0.7135,24.809999999999988,7.0,2.0,0.0,2.0,0.0,40.0,0.0,1.0,1.0,1.0,26.3,42.4682556614374,2.2495440947344707,70.14933958998697,1,7742,training
-A-4539,"pentane-1,2-diol","InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3",WCVRQHFDJLLWFE-UHFFFAOYSA-N,CCCC(O)CO,0.9823448956,0.0,1,G1,104.149,0.1397,28.000599999999988,7.0,2.0,2.0,2.0,3.0,44.0,0.0,0.0,0.0,0.0,40.46,43.787486989808,2.831819966070785,37.06139398862029,1,7742,training
-A-4540,"pentane-1,5-diol","InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2",ALQSHHUCVQOPAS-UHFFFAOYSA-N,OCCCCCO,0.9823448956,0.0,1,G1,104.149,0.1413,28.022599999999983,7.0,2.0,2.0,2.0,4.0,44.0,0.0,0.0,0.0,0.0,40.46,43.787486989808,2.447472887876344,25.26112492884004,1,7742,training
-A-4544,"propane-1,2-diamine","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",AOHJOMMDDJHIJH-UHFFFAOYSA-N,CC(N)CN,1.1300235759,0.0,1,G1,74.127,-0.7077,22.703800000000005,5.0,2.0,2.0,2.0,1.0,32.0,0.0,0.0,0.0,0.0,52.04,32.1489166506482,2.5395388613593903,18.854752972273342,1,7742,training
-A-4545,propanoic acid,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",XBDQKXXYIPTUBI-UHFFFAOYSA-N,CCC(O)=O,1.1303048889,0.0,1,G1,74.079,0.481,17.9268,5.0,1.0,1.0,2.0,1.0,30.0,0.0,0.0,0.0,0.0,37.3,30.42489110886254,2.847378923087672,40.1577218810798,1,7742,training
-A-4546,sodium trichloroacetate,"InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1",SAQSTQBVENFSKT-UHFFFAOYSA-M,[Na+].[O-]C(=O)C(Cl)(Cl)Cl,0.7319628929,0.0395906230499999,2,G3,185.369,-2.8895,25.297,8.0,2.0,0.0,6.0,0.0,42.0,0.0,0.0,0.0,0.0,40.13,83.38314729782289,0.0,87.77443751081735,1,7742,training
-A-4547,"tetrasodium 5-({4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-[(E)-2-[4-({4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl]benzene-1-sulfonate","InChI=1S/C44H52N12O16S4.4Na/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)59)24-28(4)60;;;;/h5-20,25-28,57-60H,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;/q;4*+1/p-4/b6-5+;;;;",NTHKAJBKFNFLHL-WPYDVODASA-J,[Na+].[Na+].[Na+].[Na+].CC(O)CN(CC(C)O)c1nc(Nc2ccc(cc2)[S]([O-])(=O)=O)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(cc6)[S]([O-])(=O)=O)nc(n5)N(CC(C)O)CC(C)O)cc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)n1,-0.0867739927999999,0.0,1,G1,1221.1639999999998,-10.030200000000043,270.4827999999998,80.0,28.0,8.0,36.0,24.0,408.0,6.0,0.0,0.0,6.0,441.66,549.5185422194974,5.467490023462662e-06,3309.7997588955286,1,7742,training
-A-4548,tributyl(methyl)azanium chloride,"InChI=1S/C13H30N.HI/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1",DXJLCRNXYNRGRA-UHFFFAOYSA-M,[I-].CCCC[N+](C)(CCCC)CCCC,0.4850619562,0.0,1,G1,327.2940000000001,0.8372999999999999,65.50940000000007,15.0,0.0,0.0,2.0,9.0,94.0,0.0,0.0,0.0,0.0,0.0,114.2321539740214,0.0,103.9299229557318,1,7742,training
-A-4549,trifluoroacetic acid,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",DTQVDTLACAAQTR-UHFFFAOYSA-N,OC(=O)C(F)(F)F,0.9430113455,0.0,1,G1,114.02200000000002,0.6333,13.6908,7.0,1.0,1.0,5.0,0.0,42.0,0.0,0.0,0.0,0.0,37.3,36.55655520324464,3.7911184170869663,83.42592196522058,1,7742,training
-A-4553,"disodium 2,2'-ethene-1,2-diylbis(5-aminobenzenesulfonate)","InChI=1S/C14H14N2O6S2.2Na/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22;;/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2/b2-1+;;",YAKFHPREDNNSFX-SEPHDYHBSA-L,[Na+].[Na+].Nc1ccc(\C=C\c2ccc(N)cc2[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O,-0.6173904015,0.0,1,G1,414.3720000000001,-5.162399999999995,86.56320000000001,26.0,8.0,2.0,12.0,4.0,128.0,2.0,0.0,0.0,2.0,166.43999999999997,195.2926311817006,3.1249987104172107e-06,953.8976821850556,1,7742,training
-A-4556,yttrium(3+) acetate,"InChI=1S/3C2H4O2.Y/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3",JUWHRRAPBUAYTA-UHFFFAOYSA-K,[Y+3].CC([O-])=O.CC([O-])=O.CC([O-])=O,-0.4249436743,0.0,1,G1,266.03799999999995,-3.7338999999999976,32.04299999999999,13.0,6.0,0.0,7.0,0.0,72.0,0.0,0.0,0.0,0.0,120.39,100.82655384293598,-4.4999999833333336e-08,114.67414136612275,1,7742,training
-A-4557,3-aminobenzenesulfonic acid,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",ZAJAQTYSTDTMCU-UHFFFAOYSA-N,Nc1cccc(c1)[S](O)(=O)=O,-1.2051065795,0.1828179350628199,4,G5,173.19299999999998,0.5155000000000001,40.669,11.0,3.0,2.0,5.0,1.0,60.0,1.0,0.0,0.0,1.0,80.39,64.39992982655029,3.2779105845781125,357.845074493572,1,7742,training
-A-4560,2-methoxy-2-methylbutane,"InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3",HVZJRWJGKQPSFL-UHFFFAOYSA-N,CCC(C)(C)OC,-0.9795636765,0.0099483734456861,3,G5,102.17699999999998,1.8214,31.37899999999998,7.0,1.0,0.0,1.0,2.0,44.0,0.0,0.0,0.0,0.0,9.23,45.67750682931947,3.360435142696057,42.14170945007629,1,7742,training
-A-4567,1-hydroxy-1-phenylacetone,"InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3",ZBFFNPODXBJBPW-UHFFFAOYSA-N,CC(=O)C(O)c1ccccc1,-1.1766034244,0.0,1,G1,150.177,1.309,42.08280000000003,11.0,2.0,1.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,37.3,65.48198531492656,2.851177890164404,240.9994627262031,1,7742,training
-A-4569,diammonium carbonate,"InChI=1S/CH2O3.2H3N/c2-1(3)4;;/h(H2,2,3,4);2*1H3",PRKQVKDSMLBJBJ-UHFFFAOYSA-N,N.N.OC(O)=O,-0.9826601144,0.0,1,G1,96.08599999999998,0.5463999999999996,20.6978,6.0,3.0,4.0,5.0,0.0,40.0,0.0,0.0,0.0,0.0,127.53,34.76074136015857,-4.4999999250000016e-08,31.774437510817343,1,7742,training
-A-4570,trimethoxymethane,"InChI=1S/C4H10O3/c1-5-4(6-2)7-3/h4H,1-3H3",PYOKUURKVVELLB-UHFFFAOYSA-N,COC(OC)OC,-1.0258013338,0.0,1,G1,106.121,0.2092,24.81499999999999,7.0,3.0,0.0,3.0,3.0,44.0,0.0,0.0,0.0,0.0,27.69,43.17471305954001,2.9923028831940863,28.406371956566694,1,7742,training
-A-4571,"3,3,3-tribromo-2,2-dimethylpropan-1-ol","InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2",QEJPOEGPNIVDMK-UHFFFAOYSA-N,OCC(CBr)(CBr)CBr,-2.2261095189,0.0,1,G1,324.838,2.1498,50.90080000000002,9.0,1.0,1.0,4.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,80.59589605453607,3.824684203207495,55.09358392980084,1,7742,training
-A-4572,"2-amino-4,5-dichlorobenzene-1-sulfonic acid","InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)",AKLDPNVZTZIVFA-UHFFFAOYSA-N,Nc1cc(Cl)c(Cl)cc1[S](O)(=O)=O,-2.1052106917,0.1415835482944964,3,G5,242.083,1.8223000000000005,50.68900000000001,13.0,3.0,2.0,7.0,1.0,72.0,1.0,0.0,0.0,1.0,80.39,85.00646228031364,3.501552734477128,443.4377406973404,1,7742,training
-A-4576,2-phenyl-1H-imidazole,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)",ZCUJYXPAKHMBAZ-UHFFFAOYSA-N,[nH]1ccnc1c2ccccc2,-1.8893830404,0.0,1,G1,144.177,2.0767,44.02370000000002,11.0,1.0,1.0,2.0,1.0,54.0,2.0,0.0,0.0,2.0,28.68,64.91730572752179,2.46477697925065,310.5534951866163,1,7742,training
-A-4577,strontium tartarate,"InChI=1S/C4H6O6.Sr/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);",YRUOECKPPZQJHI-UHFFFAOYSA-N,[Sr].OC(C(O)C(O)=O)C(O)=O,-2.1065271998,0.0,1,G1,237.706,-2.5034,33.039199999999994,11.0,4.0,4.0,7.0,3.0,60.0,0.0,0.0,0.0,0.0,115.06,98.7220523646832,0.0,138.66127285260657,1,7742,training
-A-4579,2-[(2-nitrophenyl)amino]ethan-1-ol,"InChI=1S/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2",LFOUYKNCQNVIGI-UHFFFAOYSA-N,OCCNc1ccccc1[N+]([O-])=O,-1.9933265855,0.0,1,G1,182.179,0.999,48.67190000000002,13.0,4.0,2.0,5.0,4.0,70.0,1.0,0.0,0.0,1.0,75.4,75.15835900659403,2.844925640726935,301.19554276161324,1,7742,training
-A-4584,"2-ethylhexanoic acid, manganese salt","InChI=1S/C8H16O2.Mn/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+2",ODUSECXQXODQGI-UHFFFAOYSA-N,[Mn++].CCCCC(CC)C(O)=O,-2.0439121671,0.3950252368500001,2,G3,199.152,2.2849,40.9418,11.0,1.0,1.0,3.0,5.0,65.0,0.0,0.0,0.0,0.0,37.3,78.84522195306636,0.0,104.26518047667868,1,7742,training
-A-4587,"3-[(2-ethylhexyl)oxy]propane-1,2-diol","InChI=1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3",NCZPCONIKBICGS-UHFFFAOYSA-N,CCCCC(CC)COCC(O)CO,-2.0550171187,0.0,1,G1,204.31,1.5725999999999998,57.21760000000005,14.0,3.0,2.0,3.0,9.0,86.0,0.0,0.0,0.0,0.0,49.69,87.09068490569453,3.4154548341584143,117.10027141924562,1,7742,training
-A-4588,3-amino-4-chlorobenzamide,"InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)",QHMDKGRWJVOUFU-UHFFFAOYSA-N,NC(=O)c1ccc(Cl)c(N)c1,-1.976703976,0.0,1,G1,170.599,1.0211,44.3823,11.0,2.0,2.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,69.11,68.94091495484443,3.1515496683060507,298.492089776386,1,7742,training
-A-4589,"N-(4-amino-3-methoxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)benzenesulfonamide","InChI=1S/C21H16N2O5S/c1-28-16-11-15(23-29(26,27)12-7-3-2-4-8-12)17-18(19(16)22)21(25)14-10-6-5-9-13(14)20(17)24/h2-11,23H,22H2,1H3",ZUWHJJGOYZUNDW-UHFFFAOYSA-N,COc1cc(N[S](=O)(=O)c2ccccc2)c3C(=O)c4ccccc4C(=O)c3c1N,-2.3558504459000003,0.0,1,G1,408.4350000000002,2.853600000000001,107.96390000000002,29.0,6.0,2.0,8.0,4.0,146.0,3.0,0.0,1.0,4.0,115.56,166.72170492391592,1.9518465205821056,1267.728997554531,1,7742,training
-A-4591,"3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline","InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2",VAGOJLCWTUPBKD-UHFFFAOYSA-N,C1OC1COc2cccc(c2)N(CC3CO3)CC4CO4,-2.1925611892,0.0,1,G1,277.32,1.0681999999999998,73.37000000000005,20.0,5.0,0.0,5.0,8.0,108.0,1.0,3.0,3.0,4.0,50.06,117.91240327670964,1.4275654341019064,454.69624709852746,1,7742,training
-A-4593,"2,2,6,6-tetramethyl-N-{6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl}piperidin-4-amine","InChI=1S/C24H50N4/c1-21(2)15-19(16-22(3,4)27-21)25-13-11-9-10-12-14-26-20-17-23(5,6)28-24(7,8)18-20/h19-20,25-28H,9-18H2,1-8H3",UKJARPDLRWBRAX-UHFFFAOYSA-N,CC1(C)CC(CC(C)(C)N1)NCCCCCCNC2CC(C)(C)NC(C)(C)C2,-2.350745656,0.0,1,G1,394.6920000000002,4.344400000000003,123.1048000000001,28.0,4.0,4.0,4.0,9.0,166.0,0.0,2.0,2.0,2.0,48.12,175.3207060863253,1.5315033197239385,404.9968202403873,1,7742,training
-A-4597,"2,4,7,9-tetramethyldec-5-yne-4,7-diol","InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3",LXOFYPKXCSULTL-UHFFFAOYSA-N,CC(C)CC(C)(O)C#CC(C)(O)CC(C)C,-2.1243507639,0.0,1,G1,226.36,2.5840000000000005,67.93360000000006,16.0,2.0,2.0,2.0,4.0,94.0,0.0,0.0,0.0,0.0,40.46,100.07119141123674,4.571752871794463,238.19526630210237,1,7742,training
-A-4598,butyl prop-2-enoate,"InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3",CQEYYJKEWSMYFG-UHFFFAOYSA-N,CCCCOC(=O)C=C,-1.8773408513,0.0782649099585443,4,G5,128.17099999999996,1.5157,36.06399999999999,9.0,2.0,0.0,2.0,4.0,52.0,0.0,0.0,0.0,0.0,26.3,55.514368011575584,3.0655033793880806,97.089273230246,1,7742,training
-A-4600,4-(butoxymethyl)-2-methoxyphenol,"InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3",VLDFMKOUUQYFGF-UHFFFAOYSA-N,CCCCOCc1ccc(O)c(OC)c1,-2.0948968063,0.0124831631999999,2,G3,210.273,2.717500000000001,59.22280000000005,15.0,3.0,1.0,3.0,6.0,84.0,1.0,0.0,0.0,1.0,38.69,90.64238001708638,2.4713577775816344,296.91874784908947,1,7742,training
-A-4601,"2,5-dichloroanilinium chloride","InChI=1S/C6H5Cl2N.ClH/c7-4-1-2-5(8)6(9)3-4;/h1-3H,9H2;1H",ZALVJCYWUBQENP-UHFFFAOYSA-N,[H+].[Cl-].Nc1cc(Cl)ccc1Cl,-2.0750002801,0.0,1,G1,198.48,-0.3078999999999996,41.9864,10.0,1.0,1.0,4.0,0.0,56.0,1.0,0.0,0.0,1.0,26.02,77.01571789231797,0.0,229.06742233987632,1,7742,training
-A-4602,disodium (2R)-2-(dodecanoyloxy)propane-1-sulfonate (2S)-2-(dodecanoyloxy)propane-1-sulfonate,"InChI=1S/2C15H30O5S.2Na/c2*1-3-4-5-6-7-8-9-10-11-12-15(16)20-14(2)13-21(17,18)19;;/h2*14H,3-13H2,1-2H3,(H,17,18,19);;/q;;2*+1/p-2/t2*14-;;/m10../s1",OIDZHGLUIRZPNM-XUZVGNKESA-L,[Na+].[Na+].CCCCCCCCCCCC(=O)O[C@@H](C)C[S]([O-])(=O)=O.CCCCCCCCCCCC(=O)O[C@H](C)C[S]([O-])(=O)=O,-2.6180468359,0.0,1,G1,688.8980000000005,0.7764000000000089,163.92439999999965,44.0,10.0,0.0,14.0,26.0,252.0,0.0,0.0,0.0,0.0,166.99999999999997,312.9626094234668,-3.478260687655965e-07,812.258192610605,1,7742,training
-A-4606,3-(diethylamino)phenol,"InChI=1S/C10H15NO/c1-3-11(4-2)9-6-5-7-10(12)8-9/h5-8,12H,3-4H2,1-2H3",WAVOOWVINKGEHS-UHFFFAOYSA-N,CCN(CC)c1cccc(O)c1,-2.0112787971,0.0153673084999998,2,G3,165.236,2.2384000000000004,51.66780000000004,12.0,2.0,1.0,2.0,3.0,66.0,1.0,0.0,0.0,1.0,23.47,73.44523899948278,2.853599600301738,243.34882468182084,1,7742,training
-A-4607,"2,3-bis(nitrooxy)propyl nitrate","InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",SNIOPGDIGTZGOP-UHFFFAOYSA-N,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,-2.1520684654,0.0421498182876954,4,G5,227.085,-1.0200999999999996,37.76020000000002,15.0,9.0,0.0,12.0,8.0,86.0,0.0,0.0,0.0,0.0,157.11,80.63081361107673,3.9922055468289934,234.9871242601569,1,7742,training
-A-4610,methyl 2-[(1E)-cyclopentylidene]acetate,"InChI=1S/C8H12O2/c1-10-8(9)6-7-4-2-3-5-7/h6H,2-5H2,1H3",ZDBCSZOFHPULAS-UHFFFAOYSA-N,COC(=O)C=C1CCCC1,-1.9425722692,0.0154668571,2,G3,140.182,1.6598,38.56700000000001,10.0,2.0,0.0,2.0,1.0,56.0,0.0,1.0,1.0,1.0,26.3,60.87347897244297,2.4451847610018858,150.6405264597299,1,7742,training
-A-4613,diphenyl methylphosphonate,"InChI=1S/C13H13O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h2-11H,1H3",HPUPGAFDTWIMBR-UHFFFAOYSA-N,C[P](=O)(Oc1ccccc1)Oc2ccccc2,-2.2017086736,0.0,1,G1,248.218,3.9673000000000025,67.67050000000005,17.0,3.0,0.0,4.0,4.0,88.0,2.0,0.0,0.0,2.0,35.53,100.54347031531924,2.074980322707233,465.20248855462495,1,7742,training
-A-4616,fluorobenzene,InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,PYLWMHQQBFSUBP-UHFFFAOYSA-N,Fc1ccccc1,-1.7924097659,0.0,1,G1,96.10399999999998,1.8257,26.399999999999995,7.0,0.0,0.0,1.0,0.0,36.0,1.0,0.0,0.0,1.0,0.0,41.5969385224232,3.0214653097240864,134.10736969541455,1,7742,training
-A-4617,sodium heptadecyl sulfate,"InChI=1S/C17H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20;/h2-17H2,1H3,(H,18,19,20);/q;+1/p-1",HHURSJAUVYNJBT-UHFFFAOYSA-M,[Na+].CCCCCCCCCCCCCCCCCO[S]([O-])(=O)=O,-2.3669926669,0.0,1,G1,358.52000000000004,2.3386,90.57820000000008,23.0,4.0,0.0,6.0,17.0,134.0,0.0,0.0,0.0,0.0,66.43,165.94290959649285,0.0,320.5550566880555,1,7742,training
-A-4624,"2,2-dimethyl-3-phenylpropan-1-ol","InChI=1S/C11H16O/c1-11(2,9-12)8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3",VNGAHMPMLRTSLF-UHFFFAOYSA-N,CC(C)(CO)Cc1ccccc1,-2.0423138216,0.0,1,G1,164.248,2.2476000000000003,51.01280000000004,12.0,1.0,1.0,1.0,3.0,66.0,1.0,0.0,0.0,1.0,20.23,74.05034744367602,2.64124625557133,226.01924532784767,1,7742,training
-A-4625,2-phenyloxirane,"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2",AWMVMTVKBNGEAK-UHFFFAOYSA-N,C1OC1c2ccccc2,-1.9065411213,0.1519674931499999,2,G3,120.15099999999995,1.7579,35.135000000000005,9.0,1.0,0.0,1.0,1.0,46.0,1.0,1.0,1.0,2.0,12.53,54.26900142426783,2.2860713078743733,188.9824257604436,1,7742,training
-A-4627,"tert-butyl 2,2-dimethylpropaneperoxoate","InChI=1S/C9H18O3/c1-8(2,3)7(10)11-12-9(4,5)6/h1-6H3",OPQYOFWUFGEMRZ-UHFFFAOYSA-N,CC(C)(C)OOC(=O)C(C)(C)C,-2.067961594,0.0,1,G1,174.23999999999998,2.3058000000000005,46.385000000000026,12.0,3.0,0.0,3.0,1.0,72.0,0.0,0.0,0.0,0.0,35.53,73.97669581779822,3.895440562837822,159.59291128035025,1,7742,training
-A-4628,tetraethyl silicate,"InChI=1S/C8H20O4Si/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3",BOTDANWDWHJENH-UHFFFAOYSA-N,CCO[Si](OCC)(OCC)OCC,-2.1455655454,0.0,1,G1,208.33,1.568,52.258000000000045,13.0,4.0,0.0,5.0,8.0,80.0,0.0,0.0,0.0,0.0,36.92,81.62232810764343,4.1856116450973095,91.20187914912016,1,7742,training
-A-4630,2-chlorobenzaldehyde,InChI=1S/C7H5ClO/c8-7-4-2-1-3-6(7)5-9/h1-5H,FPYUJUBAXZAQNL-UHFFFAOYSA-N,Clc1ccccc1C=O,-1.9805722205,0.0439775851499999,2,G3,140.56899999999996,2.1525,36.839500000000015,9.0,1.0,0.0,2.0,1.0,46.0,1.0,0.0,0.0,1.0,17.07,58.261133560819005,3.1479791300397526,219.91106510209755,1,7742,training
-A-4631,2-(butan-2-yl)phenol,"InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3",NGFPWHGISWUQOI-UHFFFAOYSA-N,CCC(C)c1ccccc1O,-2.0123777929,0.0,1,G1,150.22099999999998,2.9057000000000017,46.81280000000004,11.0,1.0,1.0,1.0,2.0,60.0,1.0,0.0,0.0,1.0,20.23,67.6854053292794,2.9338523057637267,230.0693158556517,1,7742,training
-A-4634,"2,2'-(octylimino)diethanol","InChI=1S/C12H27NO2/c1-2-3-4-5-6-7-8-13(9-11-14)10-12-15/h14-15H,2-12H2,1H3",QZQNMMLYACBCMJ-UHFFFAOYSA-N,CCCCCCCCN(CCO)CCO,-2.1910376032,0.0,1,G1,217.353,1.6335,63.98760000000006,15.0,3.0,2.0,3.0,11.0,92.0,0.0,0.0,0.0,0.0,43.7,94.10191546078764,3.2782714590520383,114.1897467430868,1,7742,training
-A-4639,5-nitroisophthalic acid,"InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)",NBDAHKQJXVLAID-UHFFFAOYSA-N,OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O,-2.178419855,0.0992099275,2,G3,211.129,0.9912,47.015,15.0,4.0,2.0,7.0,3.0,78.0,1.0,0.0,0.0,1.0,117.74,82.72577477526956,3.387380075453351,373.4380113941315,1,7742,training
-A-4641,"sodium 1-amino-9,10-dihydro-4-[[4-[[(4-methylphenyl)sulphonyl]oxy]phenyl]amino]-9,10-dioxoanthracene-2-sulphonate","InChI=1S/C27H20N2O8S2.Na/c1-15-6-12-18(13-7-15)39(35,36)37-17-10-8-16(9-11-17)29-21-14-22(38(32,33)34)25(28)24-23(21)26(30)19-4-2-3-5-20(19)27(24)31;/h2-14,29H,28H2,1H3,(H,32,33,34);/q;+1/p-1",YNYQQXPCRFXFIH-UHFFFAOYSA-M,[Na+].Cc1ccc(cc1)[S](=O)(=O)Oc2ccc(Nc3cc(c(N)c4C(=O)c5ccccc5C(=O)c34)[S]([O-])(=O)=O)cc2,-2.6221984752000003,0.0,1,G1,586.5790000000003,0.7720199999999996,140.84209999999993,40.0,10.0,2.0,13.0,6.0,198.0,4.0,0.0,1.0,5.0,172.76,251.89446112816205,3.697992269763492e-06,1888.4500308734985,1,7742,training
-A-4642,ethyl [(4-methylphenyl)sulfonyl]carbamate,"InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)",DFWQXANLGSXMKF-UHFFFAOYSA-N,CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1,-2.2430987475,0.0,1,G1,243.284,1.42982,58.52250000000003,16.0,4.0,1.0,6.0,3.0,88.0,1.0,0.0,0.0,1.0,72.47,94.47687698265716,2.8594454295085026,464.0973261036955,1,7742,training
-A-4644,calcium bis(2-methyloctanoate),"InChI=1S/2C9H18O2.Ca/c2*1-2-3-4-5-6-7-8-9(10)11;/h2*2-8H2,1H3,(H,10,11);/q;;+2/p-2",QSSGIYRIEKPVTG-UHFFFAOYSA-L,[Ca++].CCCCCCCCC([O-])=O.CCCCCCCCC([O-])=O,-2.412949573,0.5182328506500001,2,G2,354.5440000000001,2.593000000000001,91.75400000000006,23.0,4.0,0.0,5.0,14.0,132.0,0.0,0.0,0.0,0.0,80.25999999999999,171.9763778258049,-3.333333232847225e-07,231.4061403066865,1,7742,training
-A-4645,(diethoxymethoxy)ethane,"InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3",GKASDNZWUGIAMG-UHFFFAOYSA-N,CCOC(OCC)OCC,-2.040520296,0.0,1,G1,148.202,1.3795,38.666,10.0,3.0,0.0,3.0,6.0,62.0,0.0,0.0,0.0,0.0,27.69,62.26953940272983,3.2950821163049606,51.60689651177815,1,7742,training
-A-4648,"N,N-dimethylnonanamide","InChI=1S/C11H23NO/c1-4-5-6-7-8-9-10-11(13)12(2)3/h4-10H2,1-3H3",DMLHJLWUADABON-UHFFFAOYSA-N,CCCCCCCCC(=O)N(C)C,-2.1440495587,0.0,1,G1,185.311,2.825200000000001,56.68700000000005,13.0,1.0,0.0,2.0,7.0,78.0,0.0,0.0,0.0,0.0,20.31,82.31002794204277,3.116343856585805,132.05196853082393,1,7742,training
-A-4652,4-phenylbut-3-en-2-one,"InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+",BWHOZHOGCMHOBV-BQYQJAHWSA-N,CC(=O)\C=C\c1ccccc1,-2.050971343,0.0,1,G1,146.189,2.2888,46.157000000000025,11.0,1.0,0.0,1.0,2.0,56.0,1.0,0.0,0.0,1.0,17.07,66.3630906449429,2.7217735540687813,259.461083124702,1,7742,training
-A-4655,sodium 2-(dodecanoyloxy)ethanesulfonate,"InChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);/q;+1/p-1",BRMSVEGRHOZCAM-UHFFFAOYSA-M,[Na+].CCCCCCCCCCCC(=O)OCC[S]([O-])(=O)=O,-2.4084792453,0.0,1,G1,330.422,-0.0002999999999986,77.36720000000005,21.0,5.0,0.0,7.0,13.0,120.0,0.0,0.0,0.0,0.0,83.5,150.80060147728875,0.0,343.2735297001339,1,7742,training
-A-4658,2-[(4-amino-2-nitrophenyl)amino]ethan-1-ol,"InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2",GZGZVOLBULPDFD-UHFFFAOYSA-N,Nc1ccc(NCCO)c(c1)[N+]([O-])=O,-2.1910899756,0.0,1,G1,197.194,0.5811999999999999,53.084300000000006,14.0,5.0,3.0,6.0,4.0,76.0,1.0,0.0,0.0,1.0,101.42,80.49824970360673,2.96038258803094,340.60343105282635,1,7742,training
-A-4659,4-methyl-4-phenylpentan-2-ol,"InChI=1S/C12H18O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3",NCYQVRNLBAYSLE-UHFFFAOYSA-N,CC(O)CC(C)(C)c1ccccc1,-2.1472867242,0.0,1,G1,178.275,2.735100000000001,55.76580000000005,13.0,1.0,1.0,1.0,3.0,72.0,1.0,0.0,0.0,1.0,20.23,80.41528955807264,2.810733935725913,249.08680360822464,1,7742,training
-A-4661,naphthalen-1-ol,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",KJCVRFUGPWSIIH-UHFFFAOYSA-N,Oc1cccc2ccccc12,-2.0619739225,0.0862716370398854,5,G5,144.17299999999997,2.5454000000000008,45.61280000000003,11.0,1.0,1.0,1.0,0.0,54.0,2.0,0.0,0.0,2.0,20.23,64.90730140342818,2.9131611636048604,374.03449039867854,1,7742,training
-A-4662,"2,3-dichloroaniline","InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2",BRPSAOUFIJSKOT-UHFFFAOYSA-N,Nc1cccc(Cl)c1Cl,-2.1303847013,0.0,1,G1,162.019,2.575600000000001,40.8744,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,63.37782627027303,3.2478347337367026,202.0478870500104,1,7742,training
-A-4663,5-chloro-2-methylaniline,"InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3",WRZOMWDJOLIVQP-UHFFFAOYSA-N,Cc1ccc(Cl)cc1N,-2.0718850743,0.0,1,G1,141.601,2.23062,40.60140000000001,9.0,1.0,1.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,59.43950215778796,3.171678030440915,220.15617759993404,1,7742,training
-A-4664,N-acetyl-N-[2-(N-acetylacetamido)ethyl]acetamide,"InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3",BGRWYDHXPHLNKA-UHFFFAOYSA-N,CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O,-2.2792257347,1.46040937695,2,G2,228.248,-0.2236,56.13600000000003,16.0,4.0,0.0,6.0,3.0,90.0,0.0,0.0,0.0,0.0,74.76,94.18948579798082,4.498226862253694,264.7807190511264,1,7742,training
-A-4666,"disodium 5,5'-[propane-2,2-diylbis(4,1-phenyleneoxysulfonyl-2,1-phenylenediazene-2,1-diyl)]bis(6-amino-4-hydroxynaphthalene-2-sulfonate)","InChI=1S/C47H38N6O14S4.2Na/c1-47(2,29-11-15-33(16-12-29)66-70(62,63)35-7-3-5-31(23-35)50-52-45-39(48)19-9-27-21-37(68(56,57)58)25-41(54)43(27)45)30-13-17-34(18-14-30)67-71(64,65)36-8-4-6-32(24-36)51-53-46-40(49)20-10-28-22-38(69(59,60)61)26-42(55)44(28)46;;/h3-26,48-53H,1-2H3,(H,56,57,58)(H,59,60,61);;/q;2*+1",DCWBGUSTCFJTDR-UHFFFAOYSA-N,[Na+].[Na+].CC(C)(c1ccc(O[S](=O)(=O)c2cccc(NNC3=C4C(=O)C=C(C=C4C=CC3=N)[S](O)(=O)=O)c2)cc1)c5ccc(O[S](=O)(=O)c6cccc(NNC7=C8C(=O)C=C(C=C8C=CC7=N)[S](O)(=O)=O)c6)cc5,-2.9562873167,0.0,1,G1,1085.0970000000002,-0.3621599999999876,260.2689999999999,73.0,18.0,8.0,26.0,16.0,364.0,4.0,0.0,4.0,8.0,325.43999999999994,463.2696387109473,4.345697259869171e-06,3522.492472657407,1,7742,training
-A-4667,ethyl 2-phenylacetate,"InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",DULCUDSUACXJJC-UHFFFAOYSA-N,CCOC(=O)Cc1ccccc1,-2.1362024863,0.0,1,G1,164.204,1.7922,46.77900000000003,12.0,2.0,0.0,2.0,3.0,64.0,1.0,0.0,0.0,1.0,26.3,72.16623890663404,2.471665960685077,241.27530899395387,1,7742,training
-A-4669,"sodium 1-amino-4-({3-[(2-hydroxyethyl)sulfamoyl]-4,5-dimethylphenyl}amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C24H23N3O8S2.Na/c1-12-9-14(10-18(13(12)2)36(31,32)26-7-8-28)27-17-11-19(37(33,34)35)22(25)21-20(17)23(29)15-5-3-4-6-16(15)24(21)30;/h3-6,9-11,26-28H,7-8,25H2,1-2H3,(H,33,34,35);/q;+1/p-1",MHHGZCMFNNAVCQ-UHFFFAOYSA-M,[Na+].Cc1cc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S]([O-])(=O)=O)cc(c1C)[S](=O)(=O)NCCO,-2.6748435421,0.0,1,G1,567.5770000000002,-1.4166599999999976,133.5976,38.0,10.0,4.0,14.0,7.0,194.0,3.0,0.0,1.0,4.0,195.79,241.08911760615555,3.999993232845253e-06,1703.9782793831923,1,7742,training
-A-4676,(3Z)-hex-3-en-1-yl acetate,"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-",NPFVOOAXDOBMCE-PLNGDYQASA-N,CC\C=C/CCOC(C)=O,-2.111500803,0.0077560831,2,G3,142.198,1.9058,40.68100000000001,10.0,2.0,0.0,2.0,4.0,58.0,0.0,0.0,0.0,0.0,26.3,61.87931012597219,3.047630004121517,116.42599881712918,1,7742,training
-A-4679,2-methoxy-4-propylphenol,"InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3",PXIKRTCSSLJURC-UHFFFAOYSA-N,CCCc1ccc(O)c(OC)c1,-2.1792905928,0.0,1,G1,166.21999999999997,2.3533,48.65380000000003,12.0,2.0,1.0,2.0,3.0,66.0,1.0,0.0,0.0,1.0,29.46,72.79895055878629,2.8886510104905314,256.01553398962693,1,7742,training
-A-4683,1-octylpyrrolidin-2-one,"InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3",WPPOGHDFAVQKLN-UHFFFAOYSA-N,CCCCCCCCN1CCCC1=O,-2.2577490108,0.0532420428153982,5,G5,197.322,2.9693000000000014,59.19000000000005,14.0,1.0,0.0,2.0,7.0,82.0,0.0,1.0,1.0,1.0,20.31,87.66913890291015,1.904676693511306,167.70466441100885,1,7742,training
-A-4684,(E)-N-(5-methylheptan-3-ylidene)hydroxylamine,"InChI=1S/C8H17NO/c1-4-7(3)6-8(5-2)9-10/h7,10H,4-6H2,1-3H3/b9-8+",CBVWMGCJNPPAAR-CMDGGOBGSA-N,CCC(C)C\C(CC)=N\O,-2.1307281267,0.0,1,G1,143.23000000000002,2.6628000000000007,43.58450000000001,10.0,2.0,1.0,2.0,4.0,60.0,0.0,0.0,0.0,0.0,32.59,62.9374405661399,3.637420612150152,109.82521876648651,1,7742,training
-A-4689,3-(4-methoxyphenyl)-2-methylpropanal,"InChI=1S/C11H14O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-6,8-9H,7H2,1-2H3",VLFBSPUPYFTTNF-UHFFFAOYSA-N,COc1ccc(CC(C)C=O)cc1,-2.24666187,0.0,1,G1,178.231,2.0727,51.92600000000003,13.0,2.0,0.0,2.0,4.0,70.0,1.0,0.0,0.0,1.0,26.3,78.53118102103066,2.6341061805197867,263.92369729722583,1,7742,training
-A-4691,"1,1,1,2-tetrafluoroethane","InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2",LVGUZGTVOIAKKC-UHFFFAOYSA-N,FCC(F)(F)F,-2.0087278867,0.0,1,G1,102.03000000000002,1.5182000000000002,12.030000000000005,6.0,0.0,0.0,4.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,31.76633475393109,3.168489872670569,35.30296890880646,1,7742,training
-A-4695,2-amino-5-chloro-4-methylbenzene-1-sulfonic acid,"InChI=1S/C7H8ClNO3S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)",VYZCFAPUHSSYCC-UHFFFAOYSA-N,Cc1cc(N)c(cc1Cl)[S](O)(=O)=O,-2.3456971252,0.0,1,G1,221.665,1.4773200000000002,50.41600000000001,13.0,3.0,2.0,6.0,1.0,72.0,1.0,0.0,0.0,1.0,80.39,81.06813816782858,3.501552734477128,441.29603124726407,1,7742,training
-A-4699,ethyl 3-methyl-3-phenyloxirane-2-carboxylate,"InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3",LQKRYVGRPXFFAV-UHFFFAOYSA-N,CCOC(=O)C1OC1(C)c2ccccc2,-2.3143750058,0.0,1,G1,206.241,1.8637,55.30000000000003,15.0,3.0,0.0,3.0,3.0,80.0,1.0,1.0,1.0,2.0,38.83,89.00383721140493,2.102105018788475,360.3897981205259,1,7742,training
-A-4701,"sodium 1-amino-9,10-dioxo-4-[(3-propanamidophenyl)amino]-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C23H19N3O6S.Na/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29;/h3-11,25H,2,24H2,1H3,(H,26,27)(H,30,31,32);/q;+1/p-1",XYOLLVHQNKFTLW-UHFFFAOYSA-M,[Na+].CCC(=O)Nc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S]([O-])(=O)=O)c1,-2.6879470025,0.0,1,G1,487.4690000000003,0.0444000000000008,120.77,34.0,8.0,3.0,11.0,5.0,168.0,3.0,0.0,1.0,4.0,158.48999999999998,217.3306879471916,3.2399954217817675e-06,1453.0546855943896,1,7742,training
-A-4703,4-chloro-2-(trifluoromethyl)aniline,"InChI=1S/C7H5ClF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2",CVINWVPRKDIGLL-UHFFFAOYSA-N,Nc1ccc(Cl)cc1C(F)(F)F,-2.2934813757,0.0,1,G1,195.571,2.9410000000000007,40.8664,12.0,1.0,1.0,5.0,0.0,66.0,1.0,0.0,0.0,1.0,26.02,71.93610836656666,3.231425013090014,295.1932294735393,1,7742,training
-A-4707,2-tert-butylphenol,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",WJQOZHYUIDYNHM-UHFFFAOYSA-N,CC(C)(C)c1ccccc1O,-2.1899589144,0.0708205427999999,2,G3,150.22099999999998,2.689700000000001,46.80680000000004,11.0,1.0,1.0,1.0,0.0,60.0,1.0,0.0,0.0,1.0,20.23,67.6854053292794,3.1411091905317954,245.29484428381988,1,7742,training
-A-4709,"2,6-dimethyloct-7-en-2-ol","InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3",XSNQECSCDATQEL-UHFFFAOYSA-N,CC(CCCC(C)(C)O)C=C,-2.2212072407,0.0,1,G1,156.269,2.7497000000000016,49.50980000000003,11.0,1.0,1.0,1.0,5.0,66.0,0.0,0.0,0.0,0.0,20.23,70.12836077741076,3.345355728385495,110.53140972006528,1,7742,training
-A-4711,"3-(2H-1,3-benzodioxol-5-yl)-2-methylpropanal","InChI=1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3",BOPPSUHPZARXTH-UHFFFAOYSA-N,CC(Cc1ccc2OCOc2c1)C=O,-2.3134381403,0.0,1,G1,192.214,1.7928,51.49700000000002,14.0,3.0,0.0,3.0,3.0,74.0,1.0,0.0,1.0,2.0,35.53,82.6388950970083,2.160589415092598,346.38592250333227,1,7742,training
-A-4712,2-chlorobutane,"InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",BSPCSKHALVHRSR-UHFFFAOYSA-N,CCC(C)Cl,-2.0012638712,0.0302999672401273,3,G5,92.569,2.0237,25.605999999999987,5.0,0.0,0.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,38.13734359790105,2.5395388613593908,17.609640474436812,1,7742,training
-A-4713,palladium(2+) ion diacetate,"InChI=1S/2C2H4O2.Pd/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",YJVFFLUZDVXJQI-UHFFFAOYSA-L,[Pd++].CC([O-])=O.CC([O-])=O,-2.3865009,0.0,1,G1,224.508,-2.490099999999999,21.36199999999999,9.0,4.0,0.0,5.0,0.0,56.0,0.0,0.0,0.0,0.0,80.25999999999999,66.53068651409967,-7.199999951999999e-08,70.56842503028855,1,7742,training
-A-4715,2-ethylhexan-1-ol,"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3",YIWUKEYIRIRTPP-UHFFFAOYSA-N,CCCCC(CC)CO,-2.1604718659,0.066786410300013,3,G5,130.231,2.1951000000000005,40.3918,9.0,1.0,1.0,1.0,5.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.092246194602392,48.52932501298081,1,7742,training
-A-4716,6-methyloct-5-en-2-one,"InChI=1S/C9H16O/c1-4-8(2)6-5-7-9(3)10/h6H,4-5,7H2,1-3H3/b8-6+",SAXWRVSDVXCTEL-SOFGYWHQSA-N,CC\C(C)=C\CCC(C)=O,-2.1925860364,0.10619105765,2,G3,140.22599999999997,2.711900000000001,43.96300000000002,10.0,1.0,0.0,1.0,4.0,58.0,0.0,0.0,0.0,0.0,17.07,63.13070701086192,3.4278042616712594,133.66369253840435,1,7742,training
-A-4717,sodium 4-[[4-[(4-hydroxy-2-methylphenyl)azo]phenyl]amino]-3-nitrobenzenesulphonate,"InChI=1S/C19H16N4O6S.Na/c1-12-10-15(24)6-8-17(12)22-21-14-4-2-13(3-5-14)20-18-9-7-16(30(27,28)29)11-19(18)23(25)26;/h2-11,20-21H,1H3,(H,27,28,29);/q;+1/p-1/b22-17+;",QUMZGFZWXKDQFW-GDHRODDYSA-M,[Na+].CC/1=CC(=O)C=CC1=N/Nc2ccc(Nc3ccc(cc3[N+]([O-])=O)[S]([O-])(=O)=O)cc2,-2.6993635863,0.0,1,G1,450.4080000000002,0.0995999999999996,109.746,31.0,9.0,2.0,12.0,6.0,154.0,2.0,0.0,1.0,3.0,153.82999999999998,199.4797712370469,3.4133282042746447e-06,1220.459152251973,1,7742,training
-A-4718,"furan-2,5-dicarboxylic acid","InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)",CHTHALBTIRVDBM-UHFFFAOYSA-N,OC(=O)c1oc(cc1)C(O)=O,-2.2396237358,0.0,1,G1,156.093,0.6759999999999999,32.6266,11.0,3.0,2.0,5.0,2.0,58.0,1.0,0.0,0.0,1.0,87.74000000000001,60.86712831684656,2.9941705604131186,269.17621663807944,1,7742,training
-A-4720,"2,3-dichlorobenzoic acid","InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)",QAOJBHRZQQDFHA-UHFFFAOYSA-N,OC(=O)c1cccc(Cl)c1Cl,-2.3316729189,0.0,1,G1,191.013,2.691600000000001,43.42130000000001,11.0,1.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,37.3,73.35863353989669,3.2735808215375437,296.4920897763861,1,7742,training
-A-4722,2-amino-4-chloro-5-methylbenzenesulfonic acid,"InChI=1S/C7H8ClNO3S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,9H2,1H3,(H,10,11,12)",VRLPHBSFRWMMPW-UHFFFAOYSA-N,Cc1cc(c(N)cc1Cl)[S](O)(=O)=O,-2.4061778726,0.0,1,G1,221.665,1.4773200000000002,50.41600000000001,13.0,3.0,2.0,6.0,1.0,72.0,1.0,0.0,0.0,1.0,80.39,81.06813816782858,3.501552734477128,441.29603124726407,1,7742,training
-A-4724,N-(2-chlorophenyl)-3-oxobutanamide,"InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)",BFVHBHKMLIBQNN-UHFFFAOYSA-N,CC(=O)CC(=O)Nc1ccccc1Cl,-2.4065360765,0.0151559571000001,2,G3,211.648,2.2576,55.37970000000002,14.0,2.0,1.0,4.0,3.0,74.0,1.0,0.0,0.0,1.0,46.17,87.06734418766062,2.649628786208871,362.8945603891669,1,7742,training
-A-4725,4-bromophenyl acetate,"InChI=1S/C8H7BrO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3",XEXHCQJRVMVJMY-UHFFFAOYSA-N,CC(=O)Oc1ccc(Br)cc1,-2.4166041571,0.0,1,G1,215.046,2.3744000000000005,45.451000000000015,11.0,2.0,0.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,26.3,73.3039022834822,2.7362980721056545,253.2994975838911,1,7742,training
-A-4730,"2,4-diethyl-3-propylpentane-1,5-diol; 2,4-diethyloctan-1-ol; 2-ethylhexan-1-ol; 2-ethylhexane-1,3-diol","InChI=1S/C12H26O2.C12H26O.C8H18O2.C8H18O/c1-4-7-12(10(5-2)8-13)11(6-3)9-14;1-4-7-8-11(5-2)9-12(6-3)10-13;1-3-5-8(10)7(4-2)6-9;1-3-5-6-8(4-2)7-9/h10-14H,4-9H2,1-3H3;11-13H,4-10H2,1-3H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3",XVOPVUDUALAJCP-UHFFFAOYSA-N,CCCCC(CC)CO.CCCCC(CC)CC(CC)CO.CCCC(O)C(CC)CO.CCCC(C(CC)CO)C(CC)CO,-2.9252846689,0.0,1,G1,665.1380000000003,9.412100000000002,201.09479999999937,46.0,6.0,6.0,6.0,26.0,284.0,0.0,0.0,0.0,0.0,121.38,288.7548894630611,-2.595815391352561e-07,501.8646511360463,1,7742,training
-A-4732,"naphthalene-1,8-diamine","InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2",YFOOEYJGMMJJLS-UHFFFAOYSA-N,Nc1cccc2cccc(N)c12,-2.3071228572,0.0215189462246577,3,G5,158.20399999999998,2.0042,52.7728,12.0,2.0,2.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,52.04,70.79284904525758,2.9609415115705566,384.3581352532283,1,7742,training
-A-4737,2-nitro-4-(trifluoromethyl)benzonitrile,"InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H",BQCWLXXZTCLGSZ-UHFFFAOYSA-N,[O-][N+](=O)c1cc(ccc1C#N)C(F)(F)F,-2.4707735629,0.0,1,G1,216.11799999999997,2.4852800000000004,42.8134,15.0,3.0,0.0,7.0,1.0,78.0,1.0,0.0,0.0,1.0,66.93,81.7034489610374,3.366660654751489,448.18049579347047,1,7742,training
-A-4740,"6,8,9-trinitro-2,4-dioxa-3-plumbabicyclo[3.3.1]nona-1(9),5,7-triene","InChI=1S/C6H3N3O8.Pb/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2/p-2",WETZJIOEDGMBMA-UHFFFAOYSA-L,[Pb++].[O-]c1c(cc(c([O-])c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-2.8083913688,0.0730640178500001,2,G3,450.2870000000002,-0.8224000000000005,51.05119999999999,18.0,8.0,0.0,12.0,3.0,92.0,1.0,0.0,0.0,1.0,175.54,117.26134936494996,2.889998848392143e-06,505.874102453147,1,7742,training
-A-4741,2-ethylhex-2-enal,"InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+",PYLMCYQHBRSDND-SOFGYWHQSA-N,CCC\C=C(/CC)C=O,-2.2559578736000003,0.0386002119999997,2,G3,126.19899999999998,2.3218000000000005,39.346,9.0,1.0,0.0,1.0,4.0,52.0,0.0,0.0,0.0,0.0,17.07,56.765764896465306,3.608178415345876,103.13526283059372,1,7742,training
-A-4742,2-ethylhexanal,"InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3",LGYNIFWIKSEESD-UHFFFAOYSA-N,CCCCC(CC)C=O,-2.2628407967,0.1527937859320327,6,G5,128.21499999999995,2.401700000000001,39.37,9.0,1.0,0.0,1.0,5.0,54.0,0.0,0.0,0.0,0.0,17.07,57.45536792864956,3.1954118462751677,68.96788691072804,1,7742,training
-A-4743,"3,5,5-trimethylhexanoic acid","InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)",OILUAKBAMVLXGF-UHFFFAOYSA-N,CC(CC(O)=O)CC(C)(C)C,-2.3542209788,0.0,1,G1,158.24099999999996,2.533400000000001,45.48880000000002,11.0,1.0,1.0,2.0,3.0,66.0,0.0,0.0,0.0,0.0,37.3,68.61454379524217,3.694259125238623,132.9883843902141,1,7742,training
-A-4744,"3-oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanamide","InChI=1S/C11H11N3O3/c1-6(15)4-10(16)12-7-2-3-8-9(5-7)14-11(17)13-8/h2-3,5H,4H2,1H3,(H,12,16)(H2,13,14,17)",VEMDQCGHZNXORX-UHFFFAOYSA-N,CC(=O)CC(=O)Nc1ccc2NC(=O)Nc2c1,-2.522680786,0.0,1,G1,233.227,0.7738,62.847100000000005,17.0,3.0,3.0,6.0,3.0,88.0,2.0,0.0,0.0,2.0,94.82,96.03607299451876,2.214192321739433,638.694228930317,1,7742,training
-A-4746,"5-amino-2,3-dihydro-1H-1,3-benzodiazol-2-one","InChI=1S/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)",BCXSVFBDMPSKPT-UHFFFAOYSA-N,Nc1ccc2NC(=O)Nc2c1,-2.3347829023,0.0,1,G1,149.15300000000002,0.4384,43.3318,11.0,2.0,3.0,4.0,0.0,56.0,2.0,0.0,0.0,2.0,74.67,62.04328885024946,2.920939354744553,440.1275665764416,1,7742,training
-A-4751,2-methyl-1-phenylpropan-1-one,"InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3",BSMGLVDZZMBWQB-UHFFFAOYSA-N,CC(C)C(=O)c1ccccc1,-2.35661526,0.0,1,G1,148.20499999999998,2.5253000000000005,45.61050000000003,11.0,1.0,0.0,1.0,2.0,58.0,1.0,0.0,0.0,1.0,17.07,67.05269367712715,2.85953097747342,236.30950679031025,1,7742,training
-A-4754,3-amino-2-hydroxy-5-nitrobenzoic acid,"InChI=1S/C7H6N2O5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,8H2,(H,11,12)",JFTUSFFYSRNFBA-UHFFFAOYSA-N,Nc1cc(cc(C(O)=O)c1O)[N+]([O-])=O,-2.4907790333,0.0,1,G1,198.134,0.5808,46.13289999999999,14.0,5.0,3.0,7.0,2.0,74.0,1.0,0.0,0.0,1.0,126.69,77.53920125784187,3.427504477934316,414.78633577032497,1,7742,training
-A-4755,diamminedichloropalladium,InChI=1S/2ClH.2H3N.Pd/h2*1H;2*1H3;/q;;;;+2/p-2,WIEZTXFTOIBIOC-UHFFFAOYSA-L,N.N.[Cl-].[Cl-].[Pd++],-2.5257397803,0.0,1,G1,211.388,-5.670500000000001,10.0442,5.0,2.0,2.0,5.0,0.0,40.0,0.0,0.0,0.0,0.0,70.0,57.72543127796729,-0.0,7.609640474436813,1,7742,training
-A-4756,"trimethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane","InChI=1S/C11H13F13O3Si/c1-25-28(26-2,27-3)5-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H2,1-3H3",BVQYIDJXNYHKRK-UHFFFAOYSA-N,CO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC,-2.8923562141000003,0.0,1,G1,468.282,4.993400000000002,66.99500000000002,28.0,3.0,0.0,17.0,10.0,170.0,0.0,0.0,0.0,0.0,27.69,149.6322409304592,6.051884511556186,522.0485007214855,1,7742,training
-A-4757,"4-amino-5-methoxy-N,2-dimethylbenzenesulfonamide","InChI=1S/C9H14N2O3S/c1-6-4-7(10)8(14-3)5-9(6)15(12,13)11-2/h4-5,11H,10H2,1-3H3",GWSQAGVGSHXRJK-UHFFFAOYSA-N,CN[S](=O)(=O)c1cc(OC)c(N)cc1C,-2.5769433589,0.0,1,G1,230.289,0.49392,58.38890000000002,15.0,4.0,2.0,6.0,3.0,84.0,1.0,0.0,0.0,1.0,81.42,89.2903034652295,3.440724730288767,468.4909553293869,1,7742,training
-A-4758,4-tert-butylphenol,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",QHPQWRBYOIRBIT-UHFFFAOYSA-N,CC(C)(C)c1ccc(O)cc1,-2.3914008137,0.0109495931499998,2,G3,150.22099999999998,2.689700000000001,46.80680000000004,11.0,1.0,1.0,1.0,0.0,60.0,1.0,0.0,0.0,1.0,20.23,67.6854053292794,2.993754788259927,228.04484428381988,1,7742,training
-A-4762,"2,3,4-trichlorobut-1-ene","InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h4H,1-2H2",WZUZDBPJFHQVJC-UHFFFAOYSA-N,ClCC(Cl)C(Cl)=C,-2.4244542069,0.0,1,G1,159.44299999999998,2.5851000000000006,35.354,7.0,0.0,0.0,3.0,2.0,42.0,0.0,0.0,0.0,0.0,0.0,58.054273019480135,3.34341705895396,69.33515884998701,1,7742,training
-A-4764,ethyl 2-methylbutanoate,"InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3",HCRBXQFHJMCTLF-UHFFFAOYSA-N,CCOC(=O)C(C)CC,-2.3364163689,0.0,1,G1,130.18699999999998,1.5956,36.088,9.0,2.0,0.0,2.0,3.0,54.0,0.0,0.0,0.0,0.0,26.3,56.20397104375984,3.4588233430659896,88.91694057588535,1,7742,training
-A-4767,4-tert-butylcyclohexan-1-one,"InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3",YKFKEYKJGVSEIX-UHFFFAOYSA-N,CC(C)(C)C1CCC(=O)CC1,-2.4173816076,0.0,1,G1,154.25299999999996,2.791800000000001,46.42000000000002,11.0,1.0,0.0,1.0,0.0,64.0,0.0,1.0,1.0,1.0,17.07,69.17942100391356,2.4541174056444697,142.74593736266598,1,7742,training
-A-4768,"(1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol","InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10-/m1/s1",DTGKSKDOIYIVQL-NQMVMOMDSA-N,CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)C2,-2.4205583952,0.0,1,G1,154.253,2.1935,45.23580000000002,11.0,1.0,1.0,1.0,0.0,64.0,0.0,2.0,2.0,2.0,20.23,68.80630150253657,2.396254979141823,185.3117986128446,1,7742,training
-A-4769,"3,4-dichloroaniline","InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2",SDYWXFYBZPNOFX-UHFFFAOYSA-N,Nc1ccc(Cl)c(Cl)c1,-2.4461379538,0.4036605147489206,4,G5,162.019,2.575600000000001,40.87440000000001,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,63.37782627027303,3.171678030440916,222.29788705001036,1,7742,training
-A-4770,magnesium hydrogenorthophosphate,"InChI=1S/Mg.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2",MHJAJDCZWVHCPF-UHFFFAOYSA-L,[Mg++].O[P]([O-])([O-])=O,0.2641880223,0.0,1,G1,120.283,-2.5734,15.5793,6.0,3.0,1.0,6.0,0.0,32.0,0.0,0.0,0.0,0.0,83.41999999999999,50.57651665259233,0.0,53.68367439558379,1,7742,training
-A-4771,"1,6-bis[2-(2-butoxyethoxy)ethyl] hexanedioate","InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3",SCABKEBYDRTODC-UHFFFAOYSA-N,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,-2.8821848864,0.0,1,G1,434.57000000000033,3.299800000000002,113.4780000000001,30.0,8.0,0.0,8.0,23.0,178.0,0.0,0.0,0.0,0.0,89.52000000000001,181.4073510072872,3.293384706434453,353.33382236208155,1,7742,training
-A-4775,1-methoxy-4-methylbenzene,"InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3",CHLICZRVGGXEOD-UHFFFAOYSA-N,COc1ccc(C)cc1,-2.3395421013,0.0,1,G1,122.16699999999996,2.00362,37.73100000000001,9.0,1.0,0.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,9.23,55.274832577797056,2.881555877646136,176.26405299160075,1,7742,training
-A-4776,N-[3-(morpholin-4-yl)propyl]naphthalen-1-amine,"InChI=1S/C17H22N2O/c1-2-7-16-15(5-1)6-3-8-17(16)18-9-4-10-19-11-13-20-14-12-19/h1-3,5-8,18H,4,9-14H2",AFZZFBZPHUDOLV-UHFFFAOYSA-N,C(CNc1cccc2ccccc12)CN3CCOCC3,-2.702803349,0.0,1,G1,270.376,2.974000000000001,84.31370000000004,20.0,3.0,1.0,3.0,5.0,106.0,2.0,1.0,1.0,3.0,24.5,120.08507238179752,1.518890641237498,544.1862306328342,1,7742,training
-A-4778,2-phenylphenol,"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H",LLEMOWNGBBNAJR-UHFFFAOYSA-N,Oc1ccccc1c2ccccc2,-2.5067117536000003,0.0604058768000002,2,G3,170.211,3.059200000000001,53.54280000000003,13.0,1.0,1.0,1.0,1.0,64.0,2.0,0.0,0.0,2.0,20.23,77.28273107775702,2.5360704460016144,392.8790477621569,1,7742,training
-A-4779,2-(2-methylbutan-2-yl)phenol,"InChI=1S/C11H16O/c1-4-11(2,3)9-7-5-6-8-10(9)12/h5-8,12H,4H2,1-3H3",BGRKGHSKCFAPCL-UHFFFAOYSA-N,CCC(C)(C)c1ccccc1O,-2.4912242204,0.0,1,G1,164.24799999999996,3.079800000000002,51.42380000000004,12.0,1.0,1.0,1.0,2.0,66.0,1.0,0.0,0.0,1.0,20.23,74.05034744367602,3.101788399219177,263.46155198252444,1,7742,training
-A-4780,trimethoxy-(6-trimethoxysilylhexyl)silane,"InChI=1S/C12H30O6Si2/c1-13-19(14-2,15-3)11-9-7-8-10-12-20(16-4,17-5)18-6/h7-12H2,1-6H3",GFKCWAROGHMSTC-UHFFFAOYSA-N,CO[Si](CCCCCC[Si](OC)(OC)OC)(OC)OC,-2.7929479843,0.0,1,G1,326.53800000000007,2.303,81.64400000000006,20.0,6.0,0.0,8.0,13.0,122.0,0.0,0.0,0.0,0.0,55.38000000000001,124.93683132743726,3.869743691575398,193.4581119064012,1,7742,training
-A-4785,"2,6-dimethylhept-5-enal","InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3",YGFGZTXGYTUXBA-UHFFFAOYSA-N,CC(CCC=C(C)C)C=O,-2.4478585415,0.0,1,G1,140.22599999999997,2.567800000000001,43.89300000000002,10.0,1.0,0.0,1.0,4.0,58.0,0.0,0.0,0.0,0.0,17.07,63.13070701086192,3.362923864895267,120.6899559358928,1,7742,training
-A-4786,2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",KCXVZYZYPLLWCC-UHFFFAOYSA-N,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,-2.7667755992000003,0.1854169770653073,4,G5,292.244,-2.071199999999996,63.423200000000016,20.0,6.0,4.0,10.0,11.0,114.0,0.0,0.0,0.0,0.0,155.68,113.36642080676488,4.494378506622938,315.45388105272013,1,7742,training
-A-4790,N-dodecanoyl-N-methylglycine,"InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)",BACYUWVYYTXETD-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)N(C)CC(O)=O,-2.7346414392,0.0,1,G1,271.40099999999995,3.4503000000000013,77.11680000000005,19.0,2.0,1.0,4.0,12.0,112.0,0.0,0.0,0.0,0.0,57.61000000000001,116.72555225186902,3.337749257772623,253.7752416624737,1,7742,training
-A-4792,isobutyl 2-chloropropanoate,"InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3/t6-/m0/s1",AEEGJNJYJCGJFZ-LURJTMIESA-N,CC(C)COC(=O)[C@H](C)Cl,-2.5175442498,0.0277586639500002,2,G3,164.63199999999998,1.8129,41.112000000000016,10.0,2.0,0.0,3.0,3.0,60.0,0.0,0.0,0.0,0.0,26.3,66.50723727064151,3.4037533061532064,110.17373431208333,1,7742,training
-A-4795,(2E)-2-methyl-3-phenylprop-2-enal,"InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7-",VLUMOWNVWOXZAU-CLFYSBASSA-N,C/C(C=O)=C/c1ccccc1,-2.4747186153,0.0,1,G1,146.189,2.2888,46.157000000000025,11.0,1.0,0.0,1.0,2.0,56.0,1.0,0.0,0.0,1.0,17.07,66.3630906449429,2.8717118913324144,259.461083124702,1,7742,training
-A-4801,ethyl 2-methylpentanoate,"InChI=1S/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3",HZPKNSYIDSNZKW-UHFFFAOYSA-N,CCCC(C)C(=O)OCC,-2.4896905423,0.0,1,G1,144.21399999999997,1.9857,40.705000000000005,10.0,2.0,0.0,2.0,4.0,60.0,0.0,0.0,0.0,0.0,26.3,62.568913158156434,3.4852555681751167,99.43071362054202,1,7742,training
-A-4802,tert-butyl methacrylate,"InChI=1S/C8H14O2/c1-6(2)7(9)10-8(3,4)5/h1H2,2-5H3",SJMYWORNLPSJQO-UHFFFAOYSA-N,CC(=C)C(=O)OC(C)(C)C,-2.4863755076,0.188628141002466,3,G5,142.19799999999998,1.9042,40.659000000000006,10.0,2.0,0.0,2.0,1.0,58.0,0.0,0.0,0.0,0.0,26.3,61.87931012597218,3.9324159117142328,151.13075145540296,1,7742,training
-A-4803,1-(ethenyloxy)butane,"InChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3",UZKWTJUDCOPSNM-UHFFFAOYSA-N,CCCCOC=C,-2.3379408202,0.409961274939907,3,G5,100.161,1.9466,31.056999999999984,7.0,1.0,0.0,1.0,4.0,42.0,0.0,0.0,0.0,0.0,9.23,44.98790379713521,2.558780869327957,41.444678358882754,1,7742,training
-A-4807,N-butylbenzenesulfonamide,"InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",IPRJXAGUEGOFGG-UHFFFAOYSA-N,CCCCN[S](=O)(=O)c1ccccc1,-2.6757824138,0.5445100266,2,G2,213.302,1.7650000000000003,56.53850000000004,14.0,2.0,1.0,4.0,5.0,78.0,1.0,0.0,0.0,1.0,46.17,85.20180965310654,2.671669154266394,358.96820513071896,1,7742,training
-A-4810,"2,3,3-trimethyl-3H-indole-5-carboxylic acid","InChI=1S/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)",QUDAPQXQGBIUAR-UHFFFAOYSA-N,CC1=Nc2ccc(cc2C1(C)C)C(O)=O,-2.6625890537,0.0,1,G1,203.241,2.7684000000000006,59.19630000000002,15.0,2.0,1.0,3.0,1.0,78.0,1.0,0.0,1.0,2.0,49.66,88.46630299044729,2.598739650570946,472.5105053380406,1,7742,training
-A-4812,2-methylcyclohexyl acetate,"InChI=1S/C9H16O2/c1-7-5-3-4-6-9(7)11-8(2)10/h7,9H,3-6H2,1-2H3",AKIIJALHGMKJEJ-UHFFFAOYSA-N,CC1CCCCC1OC(C)=O,-2.5502978569,0.0,1,G1,156.225,2.1282000000000005,43.186000000000014,11.0,2.0,0.0,2.0,1.0,64.0,0.0,1.0,1.0,1.0,26.3,67.92802411902382,2.35077903633914,142.49815939454103,1,7742,training
-A-4815,1-chloro-2-nitrobenzene,InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,BFCFYVKQTRLZHA-UHFFFAOYSA-N,[O-][N+](=O)c1ccccc1Cl,-2.5639664909,0.1513862448011161,6,G5,157.55599999999998,2.2482000000000006,38.106400000000015,10.0,2.0,0.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,43.14,62.38764506887844,3.1529414466808685,261.67965837655686,1,7742,training
-A-4816,2-ethylhexyl 2-hydroxypropanoate,"InChI=1S/C11H22O3/c1-4-6-7-10(5-2)8-14-11(13)9(3)12/h9-10,12H,4-8H2,1-3H3",FECDACOUYKFOOP-UHFFFAOYSA-N,CCCCC(CC)COC(=O)C(C)O,-2.6735257097,0.0,1,G1,202.294,2.1268000000000007,55.94580000000005,14.0,3.0,1.0,3.0,7.0,84.0,0.0,0.0,0.0,0.0,46.53,86.45797325354226,3.661036491276099,154.61163365355597,1,7742,training
-A-4817,bromobenzene,InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,QARVLSVVCXYDNA-UHFFFAOYSA-N,Brc1ccccc1,-2.568561457,0.0314384916929601,4,G5,157.01,2.4491000000000005,34.142,7.0,0.0,0.0,1.0,0.0,36.0,1.0,0.0,0.0,1.0,0.0,51.298950725138326,3.0214653097240864,134.10736969541455,1,7742,training
-A-4821,1-methyl-4-nitrobenzene,"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3",ZPTVNYMJQHSSEA-UHFFFAOYSA-N,Cc1ccc(cc1)[N+]([O-])=O,-2.5149437885,0.0462467666465192,3,G5,137.138,1.90322,37.83340000000002,10.0,2.0,0.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,43.14,58.44932095639337,3.003400684579818,240.2879489264805,1,7742,training
-A-4822,2-methoxy-4-(prop-2-en-1-yl)phenyl acetate,"InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3",SCCDQYPEOIRVGX-UHFFFAOYSA-N,COc1cc(CC=C)ccc1OC(C)=O,-2.7015911491000004,0.0,1,G1,206.241,2.349,58.20400000000004,15.0,3.0,0.0,3.0,4.0,80.0,1.0,0.0,0.0,1.0,35.53,89.32006533274988,2.970500894861653,369.1300231161991,1,7742,training
-A-4823,2-methylbut-2-ene,"InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3",BKOOMYPCSUNDGP-UHFFFAOYSA-N,CC=C(C)C,-2.2331509446,0.1636132738499998,2,G3,70.13499999999999,1.9725,25.10499999999999,5.0,0.0,0.0,0.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,33.50941645323173,3.1431973062780685,38.0,1,7742,training
-A-4825,butyl 2-methylprop-2-enoate,"InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3",SOGAXMICEFXMKE-UHFFFAOYSA-N,CCCCOC(=O)C(C)=C,-2.5443674546,0.1725792290516895,4,G5,142.19799999999995,1.9058,40.681,10.0,2.0,0.0,2.0,4.0,58.0,0.0,0.0,0.0,0.0,26.3,61.87931012597219,3.3124694776007457,127.21928094887362,1,7742,training
-A-4826,Neohesperidin dihydrochalone,"InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",ITVGXXMINPYUHD-CUVHLRMHSA-N,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc2O)cc1O,-3.1851035311,0.0,1,G1,612.5810000000002,-1.3420000000000003,142.69869999999997,43.0,15.0,9.0,15.0,10.0,238.0,2.0,2.0,2.0,4.0,245.29,245.1932608661905,1.5091044192508425,1247.7097770858572,1,7742,training
-A-4828,"3,5,5-trimethylhexan-1-ol","InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3",BODRLKRKPXBDBN-UHFFFAOYSA-N,CC(CCO)CC(C)(C)C,-2.5570799155,0.0,1,G1,144.25799999999998,2.4411000000000005,44.938800000000015,10.0,1.0,1.0,1.0,3.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519842,3.4694655949763176,81.21928094887363,1,7742,training
-A-4829,5-chloro-2-nitrophenol,"InChI=1S/C6H4ClNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H",MZDBQSFPAMTTIS-UHFFFAOYSA-N,Oc1cc(Cl)ccc1[N+]([O-])=O,-2.6373771386,0.0,1,G1,173.55499999999998,1.9538,39.771200000000015,11.0,3.0,1.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,63.37,67.18187882107445,3.1960696621259204,299.878911724299,1,7742,training
-A-4830,chlorobenzene,InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,MVPPADPHJFYWMZ-UHFFFAOYSA-N,Clc1ccccc1,-2.4493202347,0.1325591968400322,8,G5,112.55899999999995,2.34,31.452,7.0,0.0,0.0,1.0,0.0,36.0,1.0,0.0,0.0,1.0,0.0,47.73466934637863,3.0214653097240864,134.10736969541455,1,7742,training
-A-4831,"ethyl 1,3-dioxo-1,3-dihydro-2H-isoindole-2-carboxylate","InChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3",VRHAQNTWKSVEEC-UHFFFAOYSA-N,CCOC(=O)N1C(=O)c2ccccc2C1=O,-2.7387726333,0.0,1,G1,219.196,1.4391,53.96400000000002,16.0,4.0,0.0,5.0,1.0,82.0,1.0,0.0,1.0,2.0,63.68,91.60822773779232,2.387792812010076,445.6278361097199,1,7742,training
-A-4835,3-methyl-5-phenylpentan-1-ol,"InChI=1S/C12H18O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3",OXYRENDGHPGWKV-UHFFFAOYSA-N,CC(CCO)CCc1ccccc1,-2.6600258381,0.0,1,G1,178.275,2.6377000000000006,55.629800000000046,13.0,1.0,1.0,1.0,5.0,72.0,1.0,0.0,0.0,1.0,20.23,80.41528955807264,2.2668818143040608,217.8259028288588,1,7742,training
-A-4836,"N-decyl-N,N-dimethyldecan-1-aminium chloride","InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1",RUPBZQFQVRMKDG-UHFFFAOYSA-M,[Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,-2.9677471262,0.1109243747999997,2,G3,362.0860000000002,4.348200000000002,107.06240000000012,24.0,0.0,0.0,2.0,18.0,148.0,0.0,0.0,0.0,0.0,0.0,160.52593383950648,0.0,206.00980444190276,1,7742,training
-A-4839,"(phosphonooxy)phosphonic acid; 1,3,5-triazine-2,4,6-triamine","InChI=1S/C3H6N6.H4O7P2/c4-1-7-2(5)9-3(6)8-1;1-8(2,3)7-9(4,5)6/h(H6,4,5,6,7,8,9);(H2,1,2,3)(H2,4,5,6)",XZTOTRSSGPPNTB-UHFFFAOYSA-N,Nc1nc(N)nc(N)n1.O[P](O)(=O)O[P](O)(O)=O,-2.9089794399,0.0,1,G1,304.096,-2.1934,58.2374,18.0,9.0,7.0,15.0,2.0,104.0,1.0,0.0,0.0,1.0,241.01999999999992,99.505551894145,3.2111110594814817e-07,425.476400722625,1,7742,training
-A-4842,2-[(4-methyl-2-nitrophenyl)amino]ethan-1-ol,"InChI=1S/C9H12N2O3/c1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3",SCZQUWZLEIYDBD-UHFFFAOYSA-N,Cc1ccc(NCCO)c(c1)[N+]([O-])=O,-2.7474051676,0.0,1,G1,196.206,1.3074199999999998,53.40890000000002,14.0,4.0,2.0,5.0,4.0,76.0,1.0,0.0,0.0,1.0,75.4,81.52330112099062,2.96038258803094,338.828993542009,1,7742,training
-A-4845,(ethenyloxy)cyclohexane,"InChI=1S/C8H14O/c1-2-9-8-6-4-3-5-7-8/h2,8H,1,3-7H2",VGIYPVFBQRUBDD-UHFFFAOYSA-N,C=COC1CCCCC1,-2.5825419737,0.0,1,G1,126.199,2.4792000000000005,38.155,9.0,1.0,0.0,1.0,2.0,52.0,0.0,1.0,1.0,1.0,9.23,56.71195687239921,2.145525723179687,82.56842503028857,1,7742,training
-A-4846,"1,4-bis(vinyloxy)butane","InChI=1S/C8H14O2/c1-3-9-7-5-6-8-10-4-2/h3-4H,1-2,5-8H2",MWZJGRDWJVHRDV-UHFFFAOYSA-N,C=COCCCCOC=C,-2.6477435098,0.0990706998999999,2,G3,142.19799999999998,2.0868,41.53200000000002,10.0,2.0,0.0,2.0,7.0,58.0,0.0,0.0,0.0,0.0,18.46,62.141730223251045,2.7621442852888047,77.25838096618136,1,7742,training
-A-4849,6-amino-4-hydroxynaphthalene-2-sulfonic acid,"InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)",HBZVNWNSRNTWPS-UHFFFAOYSA-N,Nc1ccc2cc(cc(O)c2c1)[S](O)(=O)=O,-2.8833112394,0.0,1,G1,239.252,1.3743,59.83980000000002,16.0,4.0,3.0,6.0,1.0,84.0,2.0,0.0,0.0,2.0,100.62,91.8758281104815,2.837106255109604,663.8185193123855,1,7742,training
-A-4851,"disodium 4,5-dichloro-2-[(E)-2-[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulfonate","InChI=1S/C16H12Cl2N4O7S2.2Na/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26;;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2",NPHMJNPFGARTFL-UHFFFAOYSA-L,[Na+].[Na+].CC1=NN(c2cccc(c2)[S]([O-])(=O)=O)C(=O)C1N=Nc3cc(Cl)c(Cl)cc3[S]([O-])(=O)=O,-3.2642643745,0.0,1,G1,551.2970000000003,-3.315399999999995,107.7294,33.0,10.0,0.0,17.0,5.0,164.0,2.0,0.0,1.0,3.0,171.79,242.8666304697181,2.722498057470174e-06,1368.9019487841615,1,7742,training
-A-4852,"1,2,3,4-tetrahydronaphthalene; 1,3,5-trimethylbenzene; 1,4-diethylbenzene; 1H-indene; 2,3-dihydro-1H-indene; benzene; naphthalene; propan-2-ylbenzene; toluene","InChI=1S/C10H12.C10H8.C10H14.C9H10.C9H8.2C9H12.C7H8.C6H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-3-9-5-7-10(4-2)8-6-9;2*1-2-5-9-7-3-6-8(9)4-1;1-7-4-8(2)6-9(3)5-7;1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1/h1-2,5-6H,3-4,7-8H2;1-8H;5-8H,3-4H2,1-2H3;1-2,4-5H,3,6-7H2;1-6H,7H2;4-6H,1-3H3;3-8H,1-2H3;2-6H,1H3;1-6H",ZVBGUWYOZNSIJF-UHFFFAOYSA-N,CCc1ccc(CC)cc1.CC(C)c2ccccc2.Cc3ccccc3.Cc4cc(C)cc(C)c4.C5CCc6ccccc6C5.C7Cc8ccccc8C7.C9C=Cc%10ccccc9%10.c%11ccccc%11.c%12ccc%13ccccc%13c%12,-3.5397404208,0.2581190322443503,3,G5,1039.589,21.75128000000002,348.68200000000115,79.0,0.0,0.0,0.0,3.0,406.0,10.0,0.0,3.0,13.0,0.0,478.5731584375346,1.6406876423107096e-07,2956.2785331037626,1,7742,training
-A-4853,"1,3-xylene; cyclopentane; ethylbenzene; pentane; toluene","InChI=1S/2C8H10.C7H8.C5H10.C5H12/c1-7-4-3-5-8(2)6-7;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-3-5-4-2/h3-6H,1-2H3;3-7H,2H2,1H3;2-6H,1H3;1-5H2;3-5H2,1-2H3",KXUYVAICGNQKKK-UHFFFAOYSA-N,CCCCC.CCc1ccccc1.Cc2ccccc2.Cc3cccc(C)c3.C4CCCC4,-3.1729559438,0.2581190322443503,3,G5,446.7630000000004,10.694459999999992,151.19899999999978,33.0,0.0,0.0,0.0,3.0,182.0,3.0,1.0,1.0,4.0,0.0,206.03721670816188,3.938109875842482e-07,727.4516998141877,1,7742,training
-A-4854,"2-phenyl-1H-1,3-benzodiazole-5-sulfonic acid","InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)",UVCJGUGAGLDPAA-UHFFFAOYSA-N,O[S](=O)(=O)c1ccc2nc([nH]c2c1)c3ccccc3,-2.9611061362,0.2198473783500001,2,G3,274.301,2.4766000000000004,71.34430000000003,19.0,3.0,2.0,6.0,2.0,96.0,3.0,0.0,0.0,3.0,83.04999999999998,109.22760626929768,2.169304070159664,838.7106499881096,1,7742,training
-A-4858,benzene; ethenylbenzene; toluene,"InChI=1S/C8H8.C7H8.C6H6/c1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1/h2-7H,1H2;2-6H,1H3;1-6H",MHNCXEKWIFKKSF-UHFFFAOYSA-N,Cc1ccccc1.C=Cc2ccccc2.c3ccccc3,-2.9612739311,0.25811903224435,3,G5,274.40700000000004,6.011220000000006,94.15400000000004,21.0,0.0,0.0,0.0,1.0,106.0,3.0,0.0,0.0,3.0,0.0,127.9624771496891,1.5911538359570985e-07,541.4969901829501,1,7742,training
-A-4860,manganese(2+) ion oxalate,"InChI=1S/C2H2O4.Mn/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2",RGVLTEMOWXGQOS-UHFFFAOYSA-L,[Mn++].[O-]C(=O)C([O-])=O,-2.6780811331,0.0,1,G1,142.956,-3.5163,10.014,7.0,4.0,0.0,5.0,0.0,39.0,0.0,0.0,0.0,0.0,80.25999999999999,49.61132511892647,0.0,75.69058447171099,1,7742,training
-A-4862,trilithium(1+) ion phosphate,"InChI=1S/3Li.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3",TWQULNDIKKJZPH-UHFFFAOYSA-K,[Li+].[Li+].[Li+].[O-][P]([O-])([O-])=O,-2.5909258566,0.0271437443176862,3,G5,115.793,-11.8126,7.6065,8.0,4.0,0.0,8.0,0.0,32.0,0.0,0.0,0.0,0.0,86.25,83.19931742229333,-2.6666666238888897e-08,57.41901188909338,1,7742,training
-A-4863,"6-methoxy-1,2,3,4-tetrahydronaphthalene","InChI=1S/C11H14O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h6-8H,2-5H2,1H3",SUFDFKRJYKNTFH-UHFFFAOYSA-N,COc1ccc2CCCCc2c1,-2.7477385243,0.0,1,G1,162.232,2.5740000000000007,49.63600000000003,12.0,1.0,0.0,1.0,1.0,64.0,1.0,0.0,1.0,2.0,9.23,73.36382776745768,2.35603984074999,278.33264346788195,1,7742,training
-A-4865,"naphthalene-1,5-diamine","InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",KQSABULTKYLFEV-UHFFFAOYSA-N,Nc1cccc2c(N)cccc12,-2.7678536958,0.4302186672405446,3,G5,158.204,2.0042,52.7728,12.0,2.0,2.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,52.04,70.7928490452576,2.943372852061392,379.8581352532283,1,7742,training
-A-4867,4-cyclohexylbutan-2-ol,"InChI=1S/C10H20O/c1-9(11)7-8-10-5-3-2-4-6-10/h9-11H,2-8H2,1H3",ZBLQQRZVKHLRBF-UHFFFAOYSA-N,CC(O)CCC1CCCCC1,-2.7673615716000004,0.0,1,G1,156.26899999999998,2.7277000000000013,47.48980000000002,11.0,1.0,1.0,1.0,3.0,66.0,0.0,1.0,1.0,1.0,20.23,69.81213265606581,2.046920975581053,93.04589952780503,1,7742,training
-A-4869,barium tartarate,"InChI=1S/C4H6O6.Ba/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2",HQYOWPDUMCBSLQ-UHFFFAOYSA-L,[Ba++].OC(C(O)C([O-])=O)C([O-])=O,-3.0523304042,0.0,1,G1,285.398,-5.172799999999999,27.7816,11.0,6.0,2.0,7.0,3.0,58.0,0.0,0.0,0.0,0.0,120.72,101.91019713821387,0.0,138.66127285260657,1,7742,training
-A-4870,"1,1'-[methylenebis(oxy)]dibutane","InChI=1S/C9H20O2/c1-3-5-7-10-9-11-8-6-4-2/h3-9H2,1-2H3",QLCJOAMJPCOIDI-UHFFFAOYSA-N,CCCCOCOCCCC,-2.8068769998,0.0253049966999998,2,G3,160.25699999999998,2.577300000000001,46.587000000000025,11.0,2.0,0.0,2.0,8.0,68.0,0.0,0.0,0.0,0.0,18.46,69.88587840201616,2.6909155266923976,56.583072817991095,1,7742,training
-A-4873,hexadecyltrimethylazanium chloride,"InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1",WOWHHFRSBJGXCM-UHFFFAOYSA-M,[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C,-3.1249455224,0.0,1,G1,320.005,3.1779,93.21140000000008,21.0,0.0,0.0,2.0,15.0,130.0,0.0,0.0,0.0,0.0,0.0,141.43110749631668,0.0,186.4955998753068,1,7742,training
-A-4876,Neomenthol,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10?/m1/s1",NOOLISFMXDJSKH-MGRQHWMJSA-N,CC(C)[C@H]1CC[C@@H](C)CC1O,-2.8302608531,0.0,1,G1,156.269,2.439500000000001,47.34980000000002,11.0,1.0,1.0,1.0,1.0,66.0,0.0,1.0,1.0,1.0,20.23,69.8121326560658,2.437159260034696,120.0411847243922,1,7742,training
-A-4884,"3,3-dimethylbut-1-yne","InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3",PPWNCLVNXGCGAF-UHFFFAOYSA-N,CC(C)(C)C#C,-2.6135564252,0.0,1,G1,82.14599999999999,1.6657,28.287999999999982,6.0,0.0,0.0,0.0,0.0,34.0,0.0,0.0,0.0,0.0,0.0,39.56318699167187,3.552734354515761,67.01955000865388,1,7742,training
-A-4885,"N,N-dimethyl-N-tetradecyltetradecan-1-aminium chloride","InChI=1S/C30H64N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1",RSHHCURRBLAGFA-UHFFFAOYSA-M,[Cl-].CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC,-3.3750249603,0.0,1,G1,474.3020000000005,7.469000000000007,143.99839999999992,32.0,0.0,0.0,2.0,26.0,196.0,0.0,0.0,0.0,0.0,0.0,211.44547075467935,0.0,298.79328213174443,1,7742,training
-A-4889,2-phenoxyethyl 2-methylpropanoate,"InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3",MJTPMXWJHPOWGH-UHFFFAOYSA-N,CC(C)C(=O)OCCOc1ccccc1,-3.0263435366,0.0,1,G1,208.257,2.2646000000000006,57.73400000000004,15.0,3.0,0.0,3.0,5.0,82.0,1.0,0.0,0.0,1.0,35.53,90.00966836493414,2.150620830677373,292.9953583850857,1,7742,training
-A-4894,2-hydroxy-4-methylbenzamide,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(9)11)7(10)4-5/h2-4,10H,1H3,(H2,9,11)",OLEJYVBTZPUQDX-UHFFFAOYSA-N,Cc1ccc(C(N)=O)c(O)c1,-2.9170001587,0.0,1,G1,151.16500000000002,0.79952,41.36170000000001,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,63.32000000000001,64.45693389754267,3.1960696621259195,294.1435742307893,1,7742,training
-A-4896,"6-chloro-2,3-dihydro-1H-indol-2-one","InChI=1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)",CENVPIZOTHULGJ-UHFFFAOYSA-N,Clc1ccc2CC(=O)Nc2c1,-2.9689885527,0.0,1,G1,167.595,1.8346,43.78570000000001,11.0,1.0,1.0,3.0,0.0,56.0,1.0,0.0,1.0,2.0,29.1,69.17010670529443,2.506684146048105,321.868138753129,1,7742,training
-A-4899,2-benzyl-2-methylbut-3-enenitrile,"InChI=1S/C12H13N/c1-3-12(2,10-13)9-11-7-5-4-6-8-11/h3-8H,1,9H2,2H3",UKLOORXNVRHFRM-UHFFFAOYSA-N,CC(Cc1ccccc1)(C=C)C#N,-3.0006167172,0.0170878089999999,2,G3,171.24299999999997,2.944980000000001,54.06300000000003,13.0,1.0,0.0,1.0,3.0,66.0,1.0,0.0,0.0,1.0,23.79,79.32403245516107,2.8080878040266035,320.72775522887986,1,7742,training
-A-4900,"1,4-dibutyl (2Z)-but-2-enedioate","InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-",JBSLOWBPDRZSMB-FPLPWBNLSA-N,CCCCOC(=O)\C=C/C(=O)OCCCC,-3.1280341619,0.23426708095,2,G3,228.28799999999995,2.2292,60.87400000000004,16.0,4.0,0.0,4.0,8.0,92.0,0.0,0.0,0.0,0.0,52.60000000000001,96.61414591310928,3.6282159297250254,209.17325948008235,1,7742,training
-A-4903,2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",LEVWYRKDKASIDU-IMJSIDKUSA-N,N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O,-3.1599219868,0.0805951336226859,3,G5,240.306,-0.8083999999999993,56.1384,14.0,6.0,4.0,8.0,7.0,82.0,0.0,0.0,0.0,0.0,126.64,88.80143683539772,3.46817939585112,192.00818512452065,1,7742,training
-A-4905,methyl 2-ethylhexanoate,"InChI=1S/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3",KICUISADAVMYCJ-UHFFFAOYSA-N,CCCCC(CC)C(=O)OC,-2.9898040042000003,0.0343031251320111,3,G5,158.241,2.375800000000001,45.32200000000002,11.0,2.0,0.0,2.0,5.0,66.0,0.0,0.0,0.0,0.0,26.3,68.93385527255305,3.6518743910902702,110.13036060964237,1,7742,training
-A-4906,cyclohexene,"InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",HGCIXCUEYOPUTN-UHFFFAOYSA-N,C1CCC=CC1,-2.7104664382,0.0621332191000001,2,G3,82.146,2.1166,27.607999999999983,6.0,0.0,0.0,0.0,0.0,34.0,0.0,0.0,1.0,1.0,0.0,38.86852741409911,2.2551447208210704,45.05865002596162,1,7742,training
-A-4908,5-heptyloxolan-2-one,"InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1",PHXATPHONSXBIL-JTQLQIEISA-N,CCCCCCC[C@H]1CCC(=O)O1,-3.0668187599000003,0.0,1,G1,184.279,3.052500000000002,52.490000000000045,13.0,2.0,0.0,2.0,6.0,76.0,0.0,1.0,1.0,1.0,26.3,80.65790834781706,1.909500479109716,154.16926858274718,1,7742,training
-A-4909,calcium dihydrate hydrogen phosphate,"InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2",FUFJGUQYACFECW-UHFFFAOYSA-L,[Ca++].O[P]([O-])([O-])=O,-2.9490262679000003,0.0,1,G1,136.056,-2.5734,15.5793,6.0,3.0,1.0,6.0,0.0,32.0,0.0,0.0,0.0,0.0,83.41999999999999,64.42238883972024,0.0,53.68367439558379,1,7742,training
-A-4911,pent-1-ene,"InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",YWAKXRMUMFPDSH-UHFFFAOYSA-N,CCCC=C,-2.6756730859,0.0,1,G1,70.135,1.9725,25.10499999999999,5.0,0.0,0.0,0.0,2.0,30.0,0.0,0.0,0.0,0.0,0.0,33.50941645323173,2.4017152226171965,21.219280948873624,1,7742,training
-A-4913,2-{[(2-ethylhexyl)oxy]methyl}oxirane,"InChI=1S/C11H22O2/c1-3-5-6-10(4-2)7-12-8-11-9-13-11/h10-11H,3-9H2,1-2H3",BBBUAWSVILPJLL-UHFFFAOYSA-N,CCCCC(CC)COCC1CO1,-3.1148651615,0.0,1,G1,186.295,2.6182000000000007,53.865000000000045,13.0,2.0,0.0,2.0,8.0,78.0,0.0,1.0,1.0,1.0,21.76,81.60993147728016,1.9321089904901791,121.2586863990795,1,7742,training
-A-4918,bis[(2-ethylhexyl)oxy]phosphinic acid,"InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)",SEGLCEQVOFDUPX-UHFFFAOYSA-N,CCCCC(CC)CO[P](O)(=O)OCC(CC)CCCC,-3.3623020198,0.1226451652633532,4,G5,322.4260000000001,5.552800000000006,88.34130000000006,21.0,3.0,1.0,5.0,14.0,128.0,0.0,0.0,0.0,0.0,55.760000000000005,130.78431762946352,4.075382024599752,259.45054151357976,1,7742,training
-A-4919,"disodium 5-{[bis(phenylamino)-1,3,5-triazin-2-yl]amino}-2-[(E)-2-(4-{[bis(phenylamino)-1,3,5-triazin-2-yl]amino}-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate","InChI=1S/C44H36N12O6S2.2Na/c57-63(58,59)37-27-35(49-43-53-39(45-31-13-5-1-6-14-31)51-40(54-43)46-32-15-7-2-8-16-32)25-23-29(37)21-22-30-24-26-36(28-38(30)64(60,61)62)50-44-55-41(47-33-17-9-3-10-18-33)52-42(56-44)48-34-19-11-4-12-20-34;;/h1-28H,(H,57,58,59)(H,60,61,62)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56);;/q;2*+1/p-2/b22-21+;;",HOSFCSQXJQXSIQ-ZPZFBZIMSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(Nc4ccccc4)n2)ccc1\C=C\c5ccc(Nc6nc(Nc7ccccc7)nc(Nc8ccccc8)n6)cc5[S]([O-])(=O)=O,-3.8255874528,0.0,1,G1,936.948,2.504800000000004,242.85659999999967,66.0,18.0,6.0,22.0,16.0,320.0,8.0,0.0,0.0,8.0,263.92,423.5724760113863,3.600704434323297e-06,2852.449195764738,1,7742,training
-A-4920,12-aminododecanoic acid,"InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)",PBLZLIFKVPJDCO-UHFFFAOYSA-N,[NH3+]CCCCCCCCCCCC([O-])=O,-3.1963980912,0.0,1,G1,215.337,0.8791999999999991,58.93210000000004,15.0,2.0,1.0,3.0,11.0,90.0,0.0,0.0,0.0,0.0,67.77000000000001,93.04926083544476,2.894680969467644,148.55754552798547,1,7742,training
-A-4921,2-isobutyl-4-methyltetrahydro-2H-pyran,"InChI=1S/C10H20O/c1-8(2)6-10-7-9(3)4-5-11-10/h8-10H,4-7H2,1-3H3",LETLQGKRPMMKKC-UHFFFAOYSA-N,CC(C)CC1CC(C)CCO1,-3.0799294807,0.0,1,G1,156.26899999999998,2.8476000000000017,47.593000000000025,11.0,1.0,0.0,1.0,2.0,66.0,0.0,1.0,1.0,1.0,9.23,70.13144413337666,2.2256268733856754,107.44040467374955,1,7742,training
-A-4922,"4,4'-disulfanediyldimorpholine",InChI=1S/C8H16N2O2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H2,HLBZWYXLQJQBKU-UHFFFAOYSA-N,C1CN(CCO1)SSN2CCOCC2,-3.2596343038,0.123698268372517,3,G5,236.36199999999997,0.8621999999999999,59.96600000000004,14.0,6.0,0.0,6.0,3.0,82.0,0.0,2.0,2.0,2.0,24.94,92.94587847930498,1.5986594573645954,143.42026896072971,1,7742,training
-A-4923,"5-bromo-1,2,3-trifluorobenzene",InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,HKJCELUUIFFSIN-UHFFFAOYSA-N,Fc1cc(Br)cc(F)c1F,-3.2102979357,0.0,1,G1,210.98,2.8664000000000005,34.016000000000005,10.0,0.0,0.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,63.79555693391703,3.3105328747224068,236.16499587006643,1,7742,training
-A-4924,4-[(morpholin-4-ylcarbonothioyl)sulfanyl]morpholine,InChI=1S/C9H16N2O2S2/c14-9(10-1-5-12-6-2-10)15-11-3-7-13-8-4-11/h1-8H2,HOEFWOBLOGZQIQ-UHFFFAOYSA-N,S=C(SN1CCOCC1)N2CCOCC2,-3.2913006621,0.0,1,G1,248.37299999999996,0.5838999999999999,64.97300000000003,15.0,5.0,0.0,6.0,1.0,86.0,0.0,2.0,2.0,2.0,24.94,100.01115121856306,1.7428120998332126,216.1578838997696,1,7742,training
-A-4930,"2-tert-butyl-4,6-dimethylphenol","InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3",OPLCSTZDXXUYDU-UHFFFAOYSA-N,Cc1cc(C)c(O)c(c1)C(C)(C)C,-3.1719091991000004,0.0,1,G1,178.27499999999998,3.306540000000002,56.28080000000004,13.0,1.0,1.0,1.0,0.0,72.0,1.0,0.0,0.0,1.0,20.23,80.41528955807262,3.371806865788218,318.63174096903674,1,7742,training
-A-4931,"4-methyl-2,3-dihydro-1H-1,3-benzodiazole-2-thione; 5-methyl-2,3-dihydro-1H-1,3-benzodiazole-2-thione","InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)",UDQCDDZBBZNIFA-UHFFFAOYSA-N,Cc1cccc2NC(=S)Nc12,-3.13627918,0.0,1,G1,164.233,2.53391,48.2204,11.0,1.0,2.0,3.0,0.0,56.0,2.0,0.0,0.0,2.0,31.58,69.26559841479447,3.0120243300765863,438.5339385330082,1,7742,training
-A-4932,pentasodium decanoic acid dodecanoic acid 2-(decanoyloxy)propanoate 2-(dodecanoyloxy)propanoate 2-hydroxypropanoate decanoate dodecanoate,"InChI=1S/C15H28O4.C13H24O4.2C12H24O2.2C10H20O2.C3H6O3.5Na/c1-3-4-5-6-7-8-9-10-11-12-14(16)19-13(2)15(17)18;1-3-4-5-6-7-8-9-10-12(14)17-11(2)13(15)16;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-2-3-4-5-6-7-8-9-10(11)12;1-2(4)3(5)6;;;;;/h13H,3-12H2,1-2H3,(H,17,18);11H,3-10H2,1-2H3,(H,15,16);2*2-11H2,1H3,(H,13,14);2*2-9H2,1H3,(H,11,12);2,4H,1H3,(H,5,6);;;;;/q;;;;;;;5*+1/p-5",UZWXBVXWDIJVKW-UHFFFAOYSA-I,[Na+].[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(O)=O.CCCCCCCCCCCC([O-])=O.CCCCCCCCCCCC(=O)OC(C)C([O-])=O.CCCCCCCCCC(O)=O.CCCCCCCCCC([O-])=O.CCCCCCCCCC(=O)OC(C)C([O-])=O.CC(O)C([O-])=O,-4.0857316668,0.0,1,G1,1461.883999999999,-0.7275000000000229,366.457400000001,99.0,17.0,3.0,24.0,59.0,560.0,0.0,0.0,0.0,0.0,348.08,713.8816119048894,-8.983979309985898e-08,1639.7912680381155,1,7742,training
-A-4933,undecanal,"InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3",KMPQYAYAQWNLME-UHFFFAOYSA-N,CCCCCCCCCCC=O,-3.1520232011,0.0,1,G1,170.296,3.716100000000002,53.29100000000004,12.0,1.0,0.0,1.0,9.0,72.0,0.0,0.0,0.0,0.0,17.07,76.55019427183942,2.76676462623148,89.00490222095137,1,7742,training
-A-4934,"1,2-dichloro-4-(trifluoromethyl)benzene","InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H",XILPLWOGHPSJBK-UHFFFAOYSA-N,FC(F)(F)c1ccc(Cl)c(Cl)c1,-3.2679824907,0.0,1,G1,215.001,4.012200000000001,41.46400000000001,12.0,0.0,0.0,5.0,0.0,66.0,1.0,0.0,0.0,1.0,0.0,76.89948389643563,3.138261335720987,293.1932294735393,1,7742,training
-A-4939,1-(4-{2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propan-2-ol,"InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3",MIUUNYUUEFHIHM-UHFFFAOYSA-N,CC(O)COc1ccc(cc1)C(C)(C)c2ccc(OCC(C)O)cc2,-3.499700952,0.0,1,G1,344.4510000000001,3.5317000000000025,99.36360000000003,25.0,4.0,2.0,4.0,8.0,136.0,2.0,0.0,0.0,2.0,58.92,149.58853431853623,2.0879188079851523,585.1011963988179,1,7742,training
-A-4941,2-bromobutane,"InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3",UPSXAPQYNGXVBF-UHFFFAOYSA-N,CCC(C)Br,-3.1114780979,0.0,1,G1,137.01999999999998,2.1798,28.67999999999999,5.0,0.0,0.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,41.70162497666073,2.5395388613593908,17.609640474436812,1,7742,training
-A-4942,2-methylpropyl 2-phenylacetate,"InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3",RJASFPFZACBKBE-UHFFFAOYSA-N,CC(C)COC(=O)Cc1ccccc1,-3.2710471955,0.0,1,G1,192.258,2.4283,55.94300000000004,14.0,2.0,0.0,2.0,4.0,76.0,1.0,0.0,0.0,1.0,26.3,84.89612313542727,2.345166078016039,277.63302033025855,1,7742,training
-A-4944,1-chloro-4-methylbenzene,"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3",NPDACUSDTOMAMK-UHFFFAOYSA-N,Cc1ccc(Cl)cc1,-3.1023856768,0.1917652471426898,4,G5,126.586,2.6484200000000007,36.18900000000001,8.0,0.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,54.09961146077524,3.0324555320336755,143.24662946459569,1,7742,training
-A-4946,"2,5,8,11-tetramethyldodec-6-yne-5,8-diol","InChI=1S/C16H30O2/c1-13(2)7-9-15(5,17)11-12-16(6,18)10-8-14(3)4/h13-14,17-18H,7-10H2,1-6H3",RHRRUYIZUBAQTQ-UHFFFAOYSA-N,CC(C)CCC(C)(O)C#CC(C)(O)CCC(C)C,-3.4375252922,0.0,1,G1,254.414,3.364200000000002,77.16760000000005,18.0,2.0,2.0,2.0,6.0,106.0,0.0,0.0,0.0,0.0,40.46,112.80107564002996,4.419430590928232,261.9541587634575,1,7742,training
-A-4948,iron(3+) phosphate,"InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3",WBJZTOZJJYAKHQ-UHFFFAOYSA-K,[Fe+3].[O-][P]([O-])([O-])=O,-3.2614644911000004,0.0,1,G1,150.815,-2.8271,7.6065,6.0,4.0,0.0,6.0,0.0,37.0,0.0,0.0,0.0,0.0,86.25,44.90224111671682,0.0,53.68367439558379,1,7742,training
-A-4952,3-(3-aminobenzenesulfonyl)aniline,"InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2",LJGHYPLBDBRCRZ-UHFFFAOYSA-N,Nc1cccc(c1)[S](=O)(=O)c2cccc(N)c2,-3.5118956043000003,0.0,1,G1,248.307,1.6838,67.16060000000002,17.0,4.0,2.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,86.18,99.79367710137302,2.578165751302208,599.5601341830188,1,7742,training
-A-4955,"Amines, C16-18 and C18-unsatd. alkyl","InChI=1S/C16H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-17H2,1H3",FJLUATLTXUNBOT-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCN,-3.5835100427,0.8872752144150071,5,G4,241.4629999999999,5.4264000000000046,79.36640000000007,17.0,1.0,1.0,1.0,14.0,104.0,0.0,0.0,0.0,0.0,26.02,109.5532734407914,2.846262262649495,108.69358616951132,1,7742,training
-A-4957,octadecan-1-amine,"InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3",REYJJPSVUYRZGE-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCN,-3.6312456144,0.887275214438929,5,G4,269.5169999999999,6.206600000000005,88.60040000000008,19.0,1.0,1.0,1.0,16.0,116.0,0.0,0.0,0.0,0.0,26.02,122.28315766958464,2.8766966445353965,128.62570933197804,1,7742,training
-A-4958,3-Nitrophthalonitrile,InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H,UZJZIZFCQFZDHP-UHFFFAOYSA-N,[O-][N+](=O)c1cccc(C#N)c1C#N,-2.9373448418,0.0,1,G1,173.13099999999997,1.33816,42.52640000000001,13.0,4.0,0.0,5.0,1.0,62.0,1.0,0.0,0.0,1.0,90.72,73.59942243372741,3.4929393077038924,439.6828531951769,1,7742,training
-A-4961,2-(2-{[(2R)-2-ethylhexyl]oxy}ethoxy)ethyl prop-2-enoate 2-(2-{[(2S)-2-ethylhexyl]oxy}ethoxy)ethyl prop-2-enoate,"InChI=1S/2C15H28O4/c2*1-4-7-8-14(5-2)13-18-10-9-17-11-12-19-15(16)6-3/h2*6,14H,3-5,7-13H2,1-2H3/t2*14-/m10/s1",AAOLSIAQZZQQCI-IKFJUQJOSA-N,CCCC[C@H](CC)COCCOCCOC(=O)C=C.CCCC[C@@H](CC)COCCOCCOC(=O)C=C,-3.9942741056,0.0,1,G1,544.7700000000004,5.930400000000007,152.1999999999998,38.0,8.0,0.0,8.0,26.0,224.0,0.0,0.0,0.0,0.0,89.52000000000001,231.9535130116208,0.0,504.37092771183165,1,7742,training
-A-4962,disodium; chromium(+3) cation; 3-(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl-4-oxidobenzenesulfonate; 1-(2-oxido-5-phenyldiazenylphenyl)diazenylnaphthalen-2-olate,"InChI=1S/C22H16N4O2.C16H14N4O5S.Cr.2Na/c27-20-13-11-17(24-23-16-7-2-1-3-8-16)14-19(20)25-26-22-18-9-5-4-6-15(18)10-12-21(22)28;1-10-15(16(22)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(26(23,24)25)7-8-14(13)21;;;/h1-14,27-28H;2-9,21-22H,1H3,(H,23,24,25);;;/q;;+3;2*+1/p-5",QTQCXPMMVMMHIW-UHFFFAOYSA-I,[Na+].[Na+].[Cr+3].Cc1nn(c([O-])c1N=Nc2cc(ccc2[O-])[S]([O-])(=O)=O)c3ccccc3.[O-]c4ccc(cc4N=Nc5c([O-])ccc6ccccc56)N=Nc7ccccc7,-2.6916066775,0.0,1,G1,835.7099999999999,1.470720000000005,189.85019999999963,57.0,15.0,0.0,19.0,8.0,273.0,7.0,0.0,0.0,7.0,241.42,381.2227621961413,2.908982094568958e-07,2668.557056009951,1,7742,training
-A-4968,"1,3-dichloro-5-nitrobenzene",InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,RNABGKOKSBUFHW-UHFFFAOYSA-N,[O-][N+](=O)c1cc(Cl)cc(Cl)c1,-3.5843334863,0.0,1,G1,192.001,2.9016,43.11640000000001,11.0,2.0,0.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,43.14,72.6909112957601,3.1860125339283023,280.3837992264624,1,7742,training
-A-4972,"N-(2,6-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide","InChI=1S/C14H21N3O/c1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17/h3-5,15H,6-10H2,1-2H3,(H,16,18)/p+2",NJKRFQIWDJSYOK-UHFFFAOYSA-P,Cc1cccc(C)c1NC(=O)C[NH+]2CC[NH2+]CC2,0.4432827885,0.0,1,G1,249.35799999999995,-1.2961599999999969,71.76880000000003,18.0,1.0,3.0,4.0,3.0,98.0,1.0,1.0,1.0,2.0,50.15,108.36618901860383,1.939573281687735,404.7973225322404,1,7742,training
-A-4973,trisodium hydrogen carbonate carbonate,"InChI=1S/2CH2O3.3Na/c2*2-1(3)4;;;/h2*(H2,2,3,4);;;/q;;3*+1/p-3",WCTAGTRAWPDFQO-UHFFFAOYSA-K,[Na+].[Na+].[Na+].OC([O-])=O.[O-]C([O-])=O,0.0508613621999999,0.0,1,G1,189.994,-12.547300000000002,13.4208,11.0,5.0,1.0,9.0,0.0,48.0,0.0,0.0,0.0,0.0,123.55,128.85020237276285,-1.7142857061224492e-08,73.82818531582761,1,7742,training
-A-4975,N-(4-fluorophenyl)-2-hydroxy-N-propan-2-ylacetamide,"InChI=1S/C11H14FNO2/c1-8(2)13(11(15)7-14)10-5-3-9(12)4-6-10/h3-6,8,14H,7H2,1-2H3",RISGISSUGUGJMO-UHFFFAOYSA-N,CC(C)N(C(=O)CO)c1ccc(F)cc1,-1.1786398993,0.0,1,G1,211.236,1.5594,56.10780000000003,15.0,2.0,1.0,4.0,3.0,82.0,1.0,0.0,0.0,1.0,40.540000000000006,88.1372386168494,2.9904886201096663,334.9460875329805,1,7742,training
-A-4979,dicopper hydroxide phosphate,"InChI=1S/2Cu.H3O4P.H2O/c;;1-5(2,3)4;/h;;(H3,1,2,3,4);1H2/q2*+2;;/p-4",WCMHCPWEQCWRSR-UHFFFAOYSA-J,[OH-].[Cu++].[Cu++].[O-][P]([O-])([O-])=O,-3.7450548094,0.0,1,G1,239.069,-3.0064,9.5423,8.0,5.0,0.0,8.0,0.0,58.0,0.0,0.0,0.0,0.0,116.25,66.97861481735195,-2.6666666238888897e-08,56.564258916820044,1,7742,training
-A-4980,prop-2-en-1-yl heptanoate,"InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3",SJWKGDGUQTWDRV-UHFFFAOYSA-N,CCCCCCC(=O)OCC=C,-3.5976237668,0.0,1,G1,170.25199999999998,2.686000000000001,49.91500000000003,12.0,2.0,0.0,2.0,7.0,70.0,0.0,0.0,0.0,0.0,26.3,74.6091943547654,3.134308384476619,129.80026905978025,1,7742,training
-A-4982,4-heptylphenol,"InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3",KNDDEFBFJLKPFE-UHFFFAOYSA-N,CCCCCCCc1ccc(O)cc1,-3.6597017052,0.0,1,G1,192.302,3.9051000000000022,60.56980000000005,14.0,1.0,1.0,1.0,6.0,78.0,1.0,0.0,0.0,1.0,20.23,86.78023167246926,2.150399394372396,237.9174050049824,1,7742,training
-A-4984,(4-nonylphenoxy)acetic acid,"InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)",NISAHDHKGPWBEM-UHFFFAOYSA-N,CCCCCCCCCc1ccc(OCC(O)=O)cc1,-3.8425967597,0.0,1,G1,278.392,4.443100000000004,81.26980000000006,20.0,2.0,1.0,3.0,11.0,112.0,1.0,0.0,0.0,1.0,46.53,121.51506745960636,2.1304990583726178,370.32643576295067,1,7742,training
-A-4985,"trizinc(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)","InChI=1S/2C6H8O7.3Zn/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6",WGIWBXUNRXCYRA-UHFFFAOYSA-H,[Zn++].[Zn++].[Zn++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,-2.2540402576,0.0,1,G1,574.3680000000005,-10.512700000000002,58.40960000000002,29.0,14.0,2.0,17.0,10.0,148.0,0.0,0.0,0.0,0.0,281.23999999999995,199.7324321852467,-1.1999999757656257e-07,520.6497731257494,1,7742,training
-A-4992,"5-(2-methylundecan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione","InChI=1S/C14H26N2S4/c1-4-5-6-7-8-9-10-11-14(2,3)20-19-13-16-15-12(17)18-13/h4-11H2,1-3H3,(H,15,17)",UGMGEYBGNHXQQO-UHFFFAOYSA-N,CCCCCCCCCC(C)(C)SSC1=NNC(=S)S1,-3.9885639112,0.0,1,G1,350.644,6.860290000000005,97.43570000000004,20.0,5.0,1.0,6.0,11.0,116.0,1.0,0.0,0.0,1.0,28.68,139.8637836772505,2.095917340521986,411.3064442998496,1,7742,training
-A-4994,2-amino-3-hydroxypropanehydrazide hydrochloride,"InChI=1S/C3H9N3O2.ClH/c4-2(1-7)3(8)6-5;/h2,7H,1,4-5H2,(H,6,8);1H",JNWGUZKRVDKZBI-UHFFFAOYSA-N,[H+].[Cl-].NNC(=O)C(N)CO,0.5104628122,0.0,1,G1,155.58499999999998,-5.587599999999998,28.503300000000003,9.0,4.0,4.0,6.0,2.0,56.0,0.0,0.0,0.0,0.0,101.37,60.262562328775935,-2.449999819750014e-07,93.81700155456724,1,7742,training
-A-4997,4-{1-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]propyl}-2-(prop-2-en-1-yl)phenol,"InChI=1S/C21H24O2/c1-5-7-15-13-17(9-11-19(15)22)21(3,4)18-10-12-20(23)16(14-18)8-6-2/h5-6,9-14,22-23H,1-2,7-8H2,3-4H3",WOCGGVRGNIEDSZ-UHFFFAOYSA-N,CC(C)(c1ccc(O)c(CC=C)c1)c2ccc(O)c(CC=C)c2,-3.9963835519,0.0,1,G1,308.42100000000005,4.8807000000000045,96.14360000000003,23.0,2.0,2.0,2.0,6.0,120.0,2.0,0.0,0.0,2.0,40.46,137.982237795154,2.4872231301108734,665.1165830258541,1,7742,training
-A-5000,tris(6-methylheptyl)amine,"InChI=1S/C24H51N/c1-22(2)16-10-7-13-19-25(20-14-8-11-17-23(3)4)21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3",YKGBNAGNNUEZQC-UHFFFAOYSA-N,CC(C)CCCCCN(CCCCCC(C)C)CCCCCC(C)C,-4.0572475801,0.3364955809500001,2,G3,353.67900000000014,7.93760000000001,116.3580000000001,25.0,1.0,0.0,1.0,18.0,152.0,0.0,0.0,0.0,0.0,3.24,160.8927533291549,3.8724476734506537,214.02724232441648,1,7742,training
-A-5004,"4-bromo-2,2-diphenylbutanoic acid","InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)",GFIYIIRFIODLLU-UHFFFAOYSA-N,OC(=O)C(CCBr)(c1ccccc1)c2ccccc2,-4.0694912575,0.0,1,G1,319.19800000000004,3.8423000000000025,79.71080000000005,19.0,1.0,1.0,3.0,5.0,98.0,2.0,0.0,0.0,2.0,37.3,120.7715692410286,2.646827326720738,497.69009575878505,1,7742,training
-A-5006,disodium 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate,"InChI=1S/C22H41NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2/b10-9-;;",PLHAFYWVSVUQCQ-XXAVUKJNSA-L,[Na+].[Na+].CCCCCCCC\C=C/CCCCCCCCNC(=O)CC(C([O-])=O)[S]([O-])(=O)=O,-0.0195157831,0.0,1,G1,491.60200000000026,-2.798099999999991,115.57090000000008,32.0,6.0,1.0,10.0,20.0,176.0,0.0,0.0,0.0,0.0,126.42999999999998,238.8360077893302,-4.204994776019247e-06,599.2284600723262,1,7742,training
-A-5007,"2,2,3,3,4,4,5,5-octafluoropentyl 2-methylprop-2-enoate","InChI=1S/C9H8F8O2/c1-4(2)5(18)19-3-7(12,13)9(16,17)8(14,15)6(10)11/h6H,1,3H2,2H3",ZNJXRXXJPIFFAO-UHFFFAOYSA-N,CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,-4.0459673488,0.0971427794273838,4,G5,300.1449999999999,3.2767000000000017,46.61800000000001,19.0,2.0,0.0,10.0,6.0,112.0,0.0,0.0,0.0,0.0,26.3,101.56853546377867,5.0785381872509685,363.231108928595,1,7742,training
-A-5010,"6,6-dimethylheptanoic acid","InChI=1S/C9H18O2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3,(H,10,11)",AAOISIQFPPAFQO-UHFFFAOYSA-N,CC(C)(C)CCCCC(O)=O,-2.4750431492,0.8535439472999999,2,G2,158.241,2.677500000000001,45.55880000000001,11.0,1.0,1.0,2.0,4.0,66.0,0.0,0.0,0.0,0.0,37.3,68.6145437952422,3.219082837847424,122.01464778770251,1,7742,training
-A-5012,1-(methoxymethyl)-4-[4-(methoxymethyl)phenyl]benzene,"InChI=1S/C16H18O2/c1-17-11-13-3-7-15(8-4-13)16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3",MODAACUAXYPNJH-UHFFFAOYSA-N,COCc1ccc(cc1)c2ccc(COC)cc2,-4.0023686333,0.0,1,G1,242.318,3.6464000000000025,73.30400000000004,18.0,2.0,0.0,2.0,5.0,94.0,2.0,0.0,0.0,2.0,18.46,108.1753562421612,2.1473514099274564,423.9550765165602,1,7742,training
-A-5013,1-[({[(tetradecyloxy)carbonyl]peroxy}carbonyl)oxy]tetradecane,"InChI=1S/C30H58O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-29(31)35-36-30(32)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3",CSKKAINPUYTTRW-UHFFFAOYSA-N,CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC,-4.3499005787,0.0146036355499998,2,G3,514.7880000000006,10.609999999999992,147.02199999999988,36.0,6.0,0.0,6.0,26.0,214.0,0.0,0.0,0.0,0.0,71.06,222.02909277918465,3.281560216448919,426.3554706927566,1,7742,training
-A-5016,"6,10-dimethylundecan-2-one","InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3",RBGLEUBCAJNCTR-UHFFFAOYSA-N,CC(C)CCCC(C)CCCC(C)=O,-4.0051761335,0.0,1,G1,198.35,4.208100000000004,62.385000000000055,14.0,1.0,0.0,1.0,8.0,84.0,0.0,0.0,0.0,0.0,17.07,89.28007850063263,3.274850967739586,149.3145526248955,1,7742,training
-A-5018,cyclooctene,"InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1-",URYYVOIYTNXXBN-UPHRSURJSA-N,C1CCC\C=C/CC1,-3.770339988,0.6219105648882073,3,G4,110.2,2.8968000000000016,36.842,8.0,0.0,0.0,0.0,0.0,46.0,0.0,0.0,1.0,1.0,0.0,51.59841164289232,2.172380198442006,62.10749561002055,1,7742,training
-A-5019,[disulfanediylbis(carbonothioylnitrilo)]tetramethane,InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,KUAZQDVKQLNFPE-UHFFFAOYSA-N,CN(C)C(=S)SSC(=S)N(C)C,-4.1161961212,0.1101848094478678,3,G5,240.444,2.0608,67.75200000000002,12.0,4.0,0.0,6.0,0.0,70.0,0.0,0.0,0.0,0.0,6.48,92.4473715717092,3.6934830872423,158.38689879982147,1,7742,training
-A-5022,"tetrakis(1,2,2,6,6-pentamethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate","InChI=1S/C48H86N4O8/c1-41(2)23-31(24-42(3,4)49(41)17)57-37(53)21-35(39(55)59-33-27-45(9,10)51(19)46(11,12)28-33)36(40(56)60-34-29-47(13,14)52(20)48(15,16)30-34)22-38(54)58-32-25-43(5,6)50(18)44(7,8)26-32/h31-36H,21-30H2,1-20H3",WUPCFMITFBVJMS-UHFFFAOYSA-N,CN1C(C)(C)CC(CC1(C)C)OC(=O)CC(C(CC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC3CC(C)(C)N(C)C(C)(C)C3)C(=O)OC4CC(C)(C)N(C)C(C)(C)C4,-4.672731896,0.0,1,G1,847.2359999999995,7.777400000000011,236.35399999999885,60.0,12.0,0.0,12.0,11.0,346.0,0.0,4.0,4.0,4.0,118.16,364.0078097893692,1.718310904107664,1409.3868265714918,1,7742,training
-A-5025,piperidine-4-carboxylic acid hydrochloride,"InChI=1S/C6H11NO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h5,7H,1-4H2,(H,8,9);1H",NVUYWKBRSRPYMH-UHFFFAOYSA-N,[H+].[Cl-].OC(=O)C1CCNCC1,0.3840315922999999,0.0,1,G1,165.61999999999998,-2.812899999999998,34.3415,10.0,2.0,2.0,4.0,1.0,60.0,0.0,1.0,1.0,1.0,49.33,67.70164010417612,0.0,117.14991061829625,1,7742,training
-A-5026,"3-ethyl 5-methyl 4-(2-chlorophenyl)-1,4-dihydro-2-[2-(1,3-dihydro-1,3-dioxo-(2H)isoindol-2-yl)-ethoxymethyl]-6-methyl-3,5-pyridinedicarboxylate","InChI=1S/C28H27ClN2O7/c1-4-38-28(35)24-21(15-37-14-13-31-25(32)17-9-5-6-10-18(17)26(31)33)30-16(2)22(27(34)36-3)23(24)19-11-7-8-12-20(19)29/h5-12,23,30H,4,13-15H2,1-3H3",AHHPZGUFLGCZCF-UHFFFAOYSA-N,CCOC(=O)C1=C(COCCN2C(=O)c3ccccc3C2=O)NC(=C(C1c4ccccc4Cl)C(=O)OC)C,-4.5011269518,0.0,1,G1,538.9840000000003,3.6038000000000014,138.3316999999999,38.0,8.0,1.0,10.0,9.0,198.0,2.0,0.0,2.0,4.0,111.24,224.5363889538685,1.606045550386067,1329.4757671403588,1,7742,training
-A-5027,prop-2-en-1-yl 3-cyclohexylpropanoate,"InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2",TWXUTZNBHUWMKJ-UHFFFAOYSA-N,C=CCOC(=O)CCC1CCCCC1,-4.0624492536000005,0.0,1,G1,196.28999999999996,3.076100000000002,56.965000000000046,14.0,2.0,0.0,2.0,5.0,80.0,0.0,1.0,1.0,1.0,26.3,86.33324743002942,2.057173990050199,180.7607506568605,1,7742,training
-A-5028,"methyl 2-[(4-ethoxy-6-methylamino-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate","InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)",ZINJLDJMHCUBIP-UHFFFAOYSA-N,CCOc1nc(NC)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)n1,-4.387910768899999,1.3883822021072465,8,G4,410.4120000000002,0.6089999999999994,97.66440000000004,28.0,10.0,3.0,13.0,7.0,150.0,2.0,0.0,0.0,2.0,161.5,160.2975910571207,2.235188890088708,980.7366749620388,1,7742,training
-A-5029,calcium carbonate,"InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2",VTYYLEPIZMXCLO-UHFFFAOYSA-L,[Ca++].[O-]C([O-])=O,-3.7802652447,0.0,1,G1,100.086,-2.8278000000000003,11.15,5.0,3.0,0.0,4.0,0.0,24.0,0.0,0.0,0.0,0.0,63.19,58.60500862748952,0.0,29.87430298092722,1,7742,training
-A-5032,4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline,"InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3",WECDUOXQLAIPQW-UHFFFAOYSA-N,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,-4.1506087086,0.0,1,G1,226.323,3.0586400000000014,73.98880000000003,17.0,2.0,2.0,2.0,2.0,88.0,2.0,0.0,0.0,2.0,52.04,102.26310506277626,2.2491822930475696,495.1132378198908,1,7742,training
-A-5033,tributyl-2-thiourea,"InChI=1S/C13H28N2S/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4-12H2,1-3H3,(H,14,16)",UDYXMTORTDACTG-UHFFFAOYSA-N,CCCCNC(=S)N(CCCC)CCCC,-4.1840665057,0.0,1,G1,244.4479999999999,3.563200000000003,76.89770000000006,16.0,1.0,1.0,3.0,9.0,96.0,0.0,0.0,0.0,0.0,15.27,106.78703250160514,3.883696473938532,163.31552917502205,1,7742,training
-A-5034,bis(2-ethylhexyl)amine,"InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3",SAIKULLUBZKPDA-UHFFFAOYSA-N,CCCCC(CC)CNCC(CC)CCCC,-4.2367225564,0.2535422390500002,2,G3,241.46299999999997,5.008800000000004,79.48170000000007,17.0,1.0,1.0,1.0,12.0,104.0,0.0,0.0,0.0,0.0,12.03,109.7632449273867,3.6146835764435066,128.46060490376732,1,7742,training
-A-5035,4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline,"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2",IBOFVQJTBBUKMU-UHFFFAOYSA-N,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,-4.2868907228,0.0,1,G1,267.159,3.7486000000000015,74.53480000000002,17.0,2.0,2.0,4.0,2.0,88.0,2.0,0.0,0.0,2.0,52.04,110.13975328774636,2.24918229304757,503.6108804181844,1,7742,training
-A-5040,"bis(2,4,4-trimethylpentyl)phosphinic acid","InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)",QUXFOKCUIZCKGS-UHFFFAOYSA-N,CC(CC(C)(C)C)C[P](O)(=O)CC(C)CC(C)(C)C,-4.366128471100001,0.0,1,G1,290.428,5.401400000000006,86.03130000000006,19.0,1.0,1.0,3.0,6.0,116.0,0.0,0.0,0.0,0.0,37.3,120.38388665419528,4.359263596918719,281.69107274677424,1,7742,training
-A-5041,3-(4-fluorophenyl)-1-(4-sulfamoylphenyl)thiourea,"InChI=1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)",VUDOFEJVAFMLEC-UHFFFAOYSA-N,N[S](=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1,-2.9899599684,0.0,1,G1,325.39000000000004,2.282,84.0586,21.0,3.0,3.0,8.0,3.0,110.0,2.0,0.0,0.0,2.0,84.22,126.57814604673264,2.009916126193552,743.9907696611731,1,7742,training
-A-5043,"ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylate","InChI=1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3",PULNLYVCJSOXKS-UHFFFAOYSA-N,CCOC(=O)c1nn(c2ccc(OC)cc2)c3C(=O)N(CCc13)c4ccc(cc4)N5CCCCC5=O,-4.6282058436,0.0,1,G1,488.5440000000005,3.7774000000000023,134.099,36.0,7.0,0.0,9.0,6.0,186.0,3.0,1.0,2.0,5.0,93.96999999999996,208.7517921538385,1.4984720169334529,1296.9482506812487,1,7742,training
-A-5048,hexane,"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",VLKZOEOYAKHREP-UHFFFAOYSA-N,CCCCCC,-3.9441703352,0.0525862260855453,3,G5,86.178,2.5866000000000007,29.81599999999998,6.0,0.0,0.0,0.0,3.0,38.0,0.0,0.0,0.0,0.0,0.0,40.563961599812586,2.3390923149762908,12.0,1,7742,training
-A-5049,"N',N''''-hexane-1,6-diylbis(1-cyanoguanidine)","InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2,(H3,13,15,17)(H3,14,16,18)",YXZZOMVBHPCKMM-UHFFFAOYSA-N,NC(NC#N)=NCCCCCCN=C(N)NC#N,-4.4346903729000005,0.1367958736499996,2,G3,250.31,-0.6824399999999993,68.94420000000001,18.0,4.0,4.0,8.0,7.0,98.0,0.0,0.0,0.0,0.0,148.39999999999998,106.37904015329822,3.4261474346331675,323.05441917228063,1,7742,training
-A-5050,"1,5-dimethyl-1-vinylhex-4-en-1-yl propionate","InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3",WAQIIHCCEMGYKP-UHFFFAOYSA-N,CCC(=O)OC(C)(CCC=C(C)C)C=C,-4.3823578934,0.0,1,G1,210.317,3.6307000000000023,63.65000000000004,15.0,2.0,0.0,2.0,6.0,86.0,0.0,0.0,0.0,0.0,26.3,93.01441766577098,4.247006492759319,249.2615677151209,1,7742,training
-A-5051,trisodium; chromium(+3) cation; 4-(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl-3-oxidonaphthalene-1-sulfonate,"InChI=1S/2C20H16N4O5S.Cr.3Na/c2*1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;;;;/h2*2-11,25-26H,1H3,(H,27,28,29);;;;/q;;+3;3*+1/p-6",OTFBCUKLFXRMQQ-UHFFFAOYSA-H,[Na+].[Na+].[Na+].[Cr+3].Cc1nn(c([O-])c1N=Nc2c([O-])cc(c3ccccc23)[S]([O-])(=O)=O)c4ccccc4.Cc5nn(c([O-])c5N=Nc6c([O-])cc(c7ccccc67)[S]([O-])(=O)=O)c8ccccc8,-1.2121028981,0.0,1,G1,963.794,-3.38926,206.5603999999996,64.0,18.0,0.0,24.0,8.0,307.0,8.0,0.0,0.0,8.0,291.72,442.4718600874975,3.202941062069641e-07,3033.8152986755968,1,7742,training
-A-5053,docosyltrimethylazanium methyl sulfate,"InChI=1S/C25H54N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1",QIVLQXGSQSFTIF-UHFFFAOYSA-M,CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CO[S]([O-])(=O)=O,-4.8359730654,0.0,1,G1,479.8120000000002,7.607500000000009,137.6196,32.0,4.0,0.0,6.0,22.0,196.0,0.0,0.0,0.0,0.0,66.43,201.7896253136783,0.0,460.9375612283852,1,7742,training
-A-5057,"3,7,11,15-tetramethylhexadec-1-en-3-ol","InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3",KEVYVLWNCKMXJX-UHFFFAOYSA-N,CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C,-4.7086538251,0.0,1,G1,296.539,6.362500000000008,95.53980000000008,21.0,1.0,1.0,1.0,13.0,126.0,0.0,0.0,0.0,0.0,20.23,133.77778192137686,3.560874648442294,254.5640290974341,1,7742,training
-A-5059,"[4-[(4-diethylaminophenyl)-phenylmethylidene]-1-cyclohexa-2,5-dienylidene]-diethylazanium; hydrogen sulfate","InChI=1S/C27H33N2.H2O4S/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-5(2,3)4/h9-21H,5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1",NNBFNNNWANBMTI-UHFFFAOYSA-M,CCN(CC)c1ccc(cc1)[C+](c2ccccc2)c3ccc(cc3)N(CC)CC.O[S]([O-])(=O)=O,-2.0572883439,0.0,1,G1,482.6460000000002,5.402790000000005,139.32299999999995,34.0,5.0,1.0,7.0,9.0,182.0,3.0,0.0,0.0,3.0,83.91,203.9874426934252,7.394251040034812e-07,1014.2387094481334,1,7742,training
-A-5064,manganese(2+) ion carbonate,"InChI=1S/CH2O3.Mn/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2",XMWCXZJXESXBBY-UHFFFAOYSA-L,[Mn++].[O-]C([O-])=O,-4.5005872378,0.0,1,G1,114.94599999999998,-2.4495000000000005,5.396,5.0,3.0,0.0,4.0,0.0,29.0,0.0,0.0,0.0,0.0,63.19,39.0848609044861,0.0,29.87430298092722,1,7742,training
-A-5065,"7-chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate","InChI=1S/C17H12Cl2N2O3/c1-9(22)24-17-16(23)20-14-7-6-10(18)8-12(14)15(21-17)11-4-2-3-5-13(11)19/h2-8,17H,1H3,(H,20,23)",CYDZMDOLVUBPNL-UHFFFAOYSA-N,CC(=O)OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O,-5.028666922799999,0.0,1,G1,363.2000000000001,3.672100000000001,92.72670000000002,24.0,4.0,1.0,7.0,2.0,122.0,2.0,0.0,1.0,3.0,67.75999999999999,147.7956832968407,2.227574568188736,864.6642015701933,1,7742,training
-A-5069,N-phenylnaphthalen-1-amine,"InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H",XQVWYOYUZDUNRW-UHFFFAOYSA-N,N(c1ccccc1)c2cccc3ccccc23,-4.8638916314,0.6504958156999998,2,G2,219.287,4.583400000000003,73.67270000000003,17.0,1.0,1.0,1.0,2.0,82.0,3.0,0.0,0.0,3.0,12.03,100.72002404090424,2.063095014249582,623.8561251510306,1,7742,training
-A-5070,2-(benzoyloxy)ethyl benzoate,"InChI=1S/C16H14O4/c17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2",XFDQLDNQZFOAFK-UHFFFAOYSA-N,O=C(OCCOC(=O)c1ccccc1)c2ccccc2,-5.0700925015,0.0,1,G1,270.28400000000005,2.700400000000001,73.44900000000004,20.0,4.0,0.0,4.0,5.0,102.0,2.0,0.0,0.0,2.0,52.6,116.49840044224877,1.7195651335450064,510.0454481461554,1,7742,training
-A-5073,"methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate","InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3",PXMJCECEFTYEKE-UHFFFAOYSA-N,COC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-5.1235829068,0.0,1,G1,292.41900000000004,4.092800000000003,85.84380000000006,21.0,3.0,1.0,3.0,3.0,118.0,1.0,0.0,0.0,1.0,46.53,127.88000957400293,3.305743739619247,481.2405807774143,1,7742,training
-A-5076,"4-(3,4,5,6-tetramethyloctan-2-yl)phenol","InChI=1S/C16H26O/c1-5-12(2)14(4)13(3)6-7-15-8-10-16(17)11-9-15/h8-14,17H,5-7H2,1-4H3",AOOKHLGAVNECET-UHFFFAOYSA-N,CCC(C)C(C)C(C)CCc1ccc(O)cc1,-5.1824053879,0.0567546374,2,G3,234.383,4.643100000000005,74.21080000000005,17.0,1.0,1.0,1.0,6.0,96.0,1.0,0.0,0.0,1.0,20.23,105.87505801565908,2.420000187399063,314.80199295176607,1,7742,training
-A-5078,"1,2,4-tris(8-methylnonyl) benzene-1,2,4-tricarboxylate","InChI=1S/C39H66O6/c1-31(2)22-16-10-7-13-19-27-43-37(40)34-25-26-35(38(41)44-28-20-14-8-11-17-23-32(3)4)36(30-34)39(42)45-29-21-15-9-12-18-24-33(5)6/h25-26,30-33H,7-24,27-29H2,1-6H3",FJFYFBRNDHRTHL-UHFFFAOYSA-N,CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(c1)C(=O)OCCCCCCCC(C)C,-5.7065739478,0.0,1,G1,630.951,11.14679999999999,184.90949999999933,45.0,6.0,0.0,6.0,27.0,258.0,1.0,0.0,0.0,1.0,78.90000000000002,275.29969488323707,2.6631125379590603,935.4589706384486,1,7742,training
-A-5081,zinc bis(dimethyldithiocarbamate),"InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2",DUBNHZYBDBBJHD-UHFFFAOYSA-L,[Zn++].CN(C)C([S-])=S.CN(C)C([S-])=S,-5.4987140306,0.0,1,G1,305.834,0.7571000000000002,67.30000000000003,13.0,4.0,0.0,7.0,0.0,72.0,0.0,0.0,0.0,0.0,6.48,115.0004819575266,-1.4285714124489798e-07,142.7132413834305,1,7742,training
-A-5082,"6,10,14-trimethylpentadecan-2-one","InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3",WHWDWIHXSPCOKZ-UHFFFAOYSA-N,CC(C)CCCC(C)CCCC(C)CCCC(C)=O,-5.4746775177,0.0,1,G1,268.485,6.014500000000006,85.40000000000008,19.0,1.0,0.0,1.0,12.0,114.0,0.0,0.0,0.0,0.0,17.07,121.10478907261566,3.4209675307731207,219.73017276408203,1,7742,training
-A-5090,"1,3-diphenylpropane-1,3-dione","InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2",NZZIMKJIVMHWJC-UHFFFAOYSA-N,O=C(CC(=O)c1ccccc1)c2ccccc2,-5.6579029620000005,0.0,1,G1,224.259,3.142300000000001,66.16200000000003,17.0,2.0,0.0,2.0,4.0,84.0,2.0,0.0,0.0,2.0,34.14,99.90636786883836,2.079926562733872,465.6327878285448,1,7742,training
-A-5091,4-methyl-2-[(2-nitrophenyl)diazenyl]phenol,"InChI=1S/C13H11N3O3/c1-9-6-7-13(17)11(8-9)15-14-10-4-2-3-5-12(10)16(18)19/h2-8,14H,1H3/b15-11+",GLFDXJBEJWBCQP-RVDMUPIBSA-N,CC1=CC(=N/Nc2ccccc2[N+]([O-])=O)\C(=O)C=C1,-5.7475958635,0.0,1,G1,257.249,2.4479000000000006,72.05810000000001,19.0,5.0,1.0,6.0,3.0,96.0,1.0,0.0,1.0,2.0,84.6,108.83077921462218,2.258269694455488,629.7755421059603,1,7742,training
-A-5093,tetrairon tris(pyrophosphate),"InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12",CADNYOZXMIKYPR-UHFFFAOYSA-B,[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-][P]([O-])(=O)O[P]([O-])([O-])=O.[O-][P]([O-])(=O)O[P]([O-])([O-])=O.[O-][P]([O-])(=O)O[P]([O-])([O-])=O,-6.3076085303,0.0,1,G1,745.2030000000005,-10.0288,48.894000000000005,31.0,21.0,0.0,31.0,6.0,188.0,0.0,0.0,0.0,0.0,406.83,212.9375570710978,-5.2363635981322336e-08,559.1162775548689,1,7742,training
-A-5094,dibutylbis(dodecylsulfanyl)stannane,"InChI=1S/2C12H26S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-4-2;/h2*13H,2-12H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2",FFGHLLOLFQHABK-UHFFFAOYSA-L,CCCCCCCCCCCCS[Sn](CCCC)(CCCC)SCCCCCCCCCCCC,-6.295424349,0.0,1,G1,635.7409999999999,13.336999999999977,173.78799999999953,35.0,2.0,0.0,3.0,30.0,212.0,0.0,0.0,0.0,0.0,0.0,233.82257661650388,4.104982757907561,351.7595056969203,1,7742,training
-A-5095,"1,10-didocosyl decanedioate","InChI=1S/C54H106O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47-51-57-53(55)49-45-41-37-38-42-46-50-54(56)58-52-48-44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3",PRNNATBNXILRSR-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC,-6.405660228,0.0,1,G1,819.4379999999991,18.83739999999998,254.88199999999864,58.0,4.0,0.0,4.0,51.0,346.0,0.0,0.0,0.0,0.0,52.60000000000001,364.6313177499508,3.222767427949329,716.9989726005717,1,7742,training
-A-5097,"N,N-dibutyl({[(dibutylcarbamothioyl)sulfanyl]methyl}sulfanyl)carbothioamide","InChI=1S/C19H38N2S4/c1-5-9-13-20(14-10-6-2)18(22)24-17-25-19(23)21(15-11-7-3)16-12-8-4/h5-17H2,1-4H3",LMODBLQHQHXPEI-UHFFFAOYSA-N,CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC,-6.2405235691,0.0,1,G1,422.7950000000003,6.784500000000008,128.02300000000008,25.0,4.0,0.0,6.0,14.0,148.0,0.0,0.0,0.0,0.0,6.48,175.7916569725155,4.308655951425966,302.3157938665979,1,7742,training
-A-5100,"ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylate","InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3",RQNAOIQEGPVYTC-UHFFFAOYSA-N,CCOC(=O)c1nn(c2ccc(OC)cc2)c3C(=O)N(CCc13)c4ccc(cc4)[N+]([O-])=O,-6.6187193264,0.0,1,G1,436.42400000000026,3.168700000000002,114.54940000000003,32.0,8.0,0.0,10.0,6.0,164.0,3.0,0.0,1.0,4.0,116.79999999999998,182.66453268763735,1.7900501661502548,1184.3801531008792,1,7742,training
-A-5101,dimethyl[3-(octadecyloxy)propyl]amine,"InChI=1S/C23H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(2)3/h4-23H2,1-3H3",BHQZSXXOSYWJSZ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCOCCCN(C)C,-6.852054029800001,0.0,1,G1,355.65100000000007,7.216200000000008,113.5360000000001,25.0,2.0,0.0,2.0,21.0,152.0,0.0,0.0,0.0,0.0,12.47,159.64135644426526,2.96116322458486,230.13267978967235,1,7742,training
-A-5104,2-(2-hydroxybenzoyl)-5-methoxyphenol,"InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3",MEZZCSHVIGVWFI-UHFFFAOYSA-N,COc1ccc(c(O)c1)C(=O)c2ccccc2O,-7.2738841077,0.0,1,G1,244.246,2.337400000000001,66.19810000000003,18.0,4.0,2.0,4.0,3.0,92.0,2.0,0.0,0.0,2.0,66.76,104.08191638829688,2.437975300422153,590.0979048590729,1,7742,training
-A-5106,2-oxo-N-[4-({4-[(2-oxoazepane-1-carbonyl)amino]phenyl}methyl)phenyl]azepane-1-carboxamide,"InChI=1S/C27H32N4O4/c32-24-7-3-1-5-17-30(24)26(34)28-22-13-9-20(10-14-22)19-21-11-15-23(16-12-21)29-27(35)31-18-6-2-4-8-25(31)33/h9-16H,1-8,17-19H2,(H,28,34)(H,29,35)",CFDIRYSIEKJPRZ-UHFFFAOYSA-N,O=C1CCCCCN1C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCCCCC4=O)cc3)cc2,-7.763261261599999,0.0,1,G1,476.57700000000034,5.146400000000004,134.08939999999996,35.0,4.0,2.0,8.0,4.0,184.0,2.0,2.0,2.0,4.0,98.82,205.21644684224952,1.2970857468393606,980.093770114972,1,7742,training
-A-5107,{4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone,"InChI=1S/C20H16OS/c1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16/h2-14H,1H3",DBHQYYNDKZDVTN-UHFFFAOYSA-N,Cc1ccc(Sc2ccc(cc2)C(=O)c3ccccc3)cc1,-7.6154082599,0.0,1,G1,304.41400000000004,5.377220000000005,91.61850000000004,22.0,2.0,0.0,2.0,4.0,108.0,3.0,0.0,0.0,3.0,17.07,134.56010788582728,1.751565866875736,759.0673267609872,1,7742,training
-A-5111,zinc(2+) ion dinitrate,InChI=1S/2NO3.Zn/c2*2-1(3)4;/q2*-1;+2,ONDPHDOFVYQSGI-UHFFFAOYSA-N,[Zn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O,0.7217551526,0.0,1,G1,189.398,-0.4807000000000001,20.722800000000003,9.0,6.0,0.0,9.0,0.0,48.0,0.0,0.0,0.0,0.0,132.4,61.0659640578746,-7.199999951999999e-08,69.05865002596163,1,7742,training
-A-5112,"[(7,7-dimethyloctanoyl)oxy]bario 7,7-dimethyloctanoate","InChI=1S/2C10H20O2.Ba/c2*1-9(2,3)7-10(4,5)6-8(11)12;/h2*6-7H2,1-5H3,(H,11,12);/q;;+2/p-2",ROSHGJWNZDDJFF-UHFFFAOYSA-L,[Ba++].CC(C)(C)CC(C)(C)CC([O-])=O.CC(C)(C)CC(C)(C)CC([O-])=O,-1.698832456,0.2765114434999999,2,G3,479.8480000000004,2.796800000000001,100.70800000000008,25.0,4.0,0.0,5.0,6.0,144.0,0.0,0.0,0.0,0.0,80.25999999999999,195.1666346176968,-3.723076836639056e-07,372.392540428956,1,7742,training
-A-5113,tetrabutylphosphonium bromide,"InChI=1S/C16H36P.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1",RKHXQBLJXBGEKF-UHFFFAOYSA-M,[Br-].CCCC[P+](CCCC)(CCCC)CCCC,0.41483097,0.0,1,G1,339.3420000000001,3.208400000000001,86.02000000000008,18.0,0.0,0.0,2.0,12.0,112.0,0.0,0.0,0.0,0.0,0.0,127.81066531659528,0.0,121.66617507355792,1,7742,training
-A-5115,"2-aminopropane-1,3-diol","InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2",KJJPLEZQSCZCKE-UHFFFAOYSA-N,NC(CO)CO,0.9744271172,0.0,1,G1,91.11,-1.7017,22.146999999999995,6.0,3.0,3.0,3.0,2.0,38.0,0.0,0.0,0.0,0.0,66.48,36.39749345802751,2.7541847860376616,27.97416845103709,1,7742,training
-A-5116,disilver(1+) sulfate,"InChI=1S/2Ag.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;",YPNVIBVEFVRZPJ-UHFFFAOYSA-N,[Ag+].[Ag+].O[S](O)(=O)=O,-1.5849835397999998,0.0,1,G1,313.81500000000005,-0.6577999999999999,14.1774,7.0,2.0,2.0,7.0,0.0,52.0,0.0,0.0,0.0,0.0,74.6,72.27298825831492,-7.999999835000003e-08,92.8582023226588,1,7742,training
-A-5118,"2-amino-2-(hydroxymethyl)propane-1,3-diol","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",LENZDBCJOHFCAS-UHFFFAOYSA-N,NC(CO)(CO)CO,0.7906283690000001,0.0694976288599776,5,G5,121.136,-2.3391999999999995,28.175799999999995,8.0,4.0,4.0,4.0,3.0,50.0,0.0,0.0,0.0,0.0,86.71000000000001,47.55666932462013,3.5832125652604643,54.03910001730775,1,7742,training
-A-5122,tris(2-hydroxyethyl)methylammonium methyl sulphate,"InChI=1S/C7H18NO3.CH4O4S/c1-8(2-5-9,3-6-10)4-7-11;1-5-6(2,3)4/h9-11H,2-7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1",WLTHPEHYBIKNHR-UHFFFAOYSA-M,CO[S]([O-])(=O)=O.C[N+](CCO)(CCO)CCO,0.3926664196,0.0,1,G1,275.323,-2.4970999999999965,58.749000000000045,17.0,7.0,3.0,9.0,7.0,106.0,0.0,0.0,0.0,0.0,127.12000000000002,101.60336851112731,0.0,250.0277094734245,1,7742,training
-A-5124,disodium 2-hexadecyl-3-(2-sulfonatophenoxy)benzenesulfonate,"InChI=1S/C28H42O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-25(21-18-23-27(24)36(29,30)31)35-26-20-16-17-22-28(26)37(32,33)34;;/h16-18,20-23H,2-15,19H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2",DWBRKIMUGXLNBO-UHFFFAOYSA-L,[Na+].[Na+].CCCCCCCCCCCCCCCCc1c(Oc2ccccc2[S]([O-])(=O)=O)cccc1[S]([O-])(=O)=O,0.2227653537,0.0,1,G1,598.7350000000002,1.3189000000000013,142.90039999999988,39.0,7.0,0.0,11.0,19.0,208.0,2.0,0.0,0.0,2.0,123.63,279.5251876509187,7.219990163714368e-06,1170.1840906561245,1,7742,training
-A-5125,diammonium 2-[(carboxylatomethyl)disulfanyl]acetate,"InChI=1S/C4H6O4S2.2H3N/c5-3(6)1-9-10-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);2*1H3",RZOXALOSBVDYRY-UHFFFAOYSA-N,[NH4+].[NH4+].[O-]C(=O)CSSCC([O-])=O,0.4596030518,0.0,1,G1,216.284,-1.3800000000000008,46.89959999999999,12.0,6.0,2.0,8.0,5.0,74.0,0.0,0.0,0.0,0.0,153.26,77.66327194047231,-4.049999451000077e-07,127.01955000865388,1,7742,training
-A-5128,"{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[hydroxy(sodiooxy)phosphoryl]oxy}(sodiooxy)phosphoryl)oxy]phosphinic acid","InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1",TTWYZDPBDWHJOR-IDIVVRGQSA-L,[Na+].[Na+].Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P]([O-])(=O)O[P](O)([O-])=O)[C@@H](O)[C@H]3O,0.0168879621,0.0,1,G1,551.1460000000003,-8.885000000000005,91.0381,33.0,16.0,5.0,23.0,8.0,174.0,2.0,1.0,1.0,3.0,284.79,228.04512831720055,2.722497743592552e-06,1115.6693278120629,1,7742,training
-A-5129,"phosphocreatine, sodium salt","InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;2*+1/p-2",RNTXMYSPASRLFT-UHFFFAOYSA-L,[Na+].[Na+].CN(CC(O)=O)C(N)=N[P]([O-])([O-])=O,0.3126582838,0.0,1,G1,255.078,-8.845800000000002,39.4947,15.0,4.0,2.0,11.0,3.0,76.0,0.0,0.0,0.0,0.0,142.11,130.7192966182572,-7.199998788750212e-07,279.45070659275336,1,7742,training
-A-5130,barium(2+) ion bis(2-ethylhexanoate),"InChI=1S/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2",VJFFDDQGMMQGTQ-UHFFFAOYSA-L,[Ba++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O,-0.905288847,0.2514906706,2,G3,423.7400000000003,1.5246000000000002,82.38000000000005,21.0,4.0,0.0,5.0,10.0,120.0,0.0,0.0,0.0,0.0,80.25999999999999,169.70686616011037,-2.945454481041324e-07,230.6615312216908,1,7742,training
-A-5131,"sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate","InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1",FMYOMWCQJXWGEN-WYRLRVFGSA-M,[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O,0.3170701984,0.0,1,G1,248.163,-8.462899999999998,42.12680000000002,16.0,8.0,6.0,9.0,6.0,90.0,0.0,0.0,0.0,0.0,161.51,113.063461702337,0.0,212.5635067656378,1,7742,training
-A-5132,disodium 2-oxopentanedioate,"InChI=1S/C5H6O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h1-2H2,(H,7,8)(H,9,10);;/q;2*+1/p-2",YBGBJYVHJTVUSL-UHFFFAOYSA-L,[Na+].[Na+].[O-]C(=O)CCC(=O)C([O-])=O,0.4295256052,0.0,1,G1,190.062,-9.1565,24.254999999999995,12.0,5.0,0.0,7.0,4.0,56.0,0.0,0.0,0.0,0.0,97.32999999999998,113.09885253536324,-4.0499995331250553e-07,178.67739285527475,1,7742,training
-A-5133,"decane-1,10-diamine",InChI=1S/C10H24N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-12H2,YQLZOAVZWJBZSY-UHFFFAOYSA-N,NCCCCCCCCCCN,1.5277010030000002,0.0,1,G1,172.31599999999997,2.0246,55.044800000000045,12.0,2.0,2.0,2.0,9.0,74.0,0.0,0.0,0.0,0.0,52.04,76.70351145142448,2.72724281291869,64.2388309575275,1,7742,training
-A-5135,disodium 4-[(2-methylnonyl)oxy]-4-oxo-3-sulfonatobutanoate,"InChI=1S/C10H22O.C4H6O7S.2Na/c1-10(2)8-6-4-3-5-7-9-11;5-3(6)1-2(4(7)8)12(9,10)11;;/h10-11H,3-9H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;;2*+1",YBNSWAFWAWIDJZ-UHFFFAOYSA-N,[Na+].[Na+].CC(C)CCCCCCCO.OC(=O)CC(C(O)=O)[S](O)(=O)=O,0.0810654195,0.0,1,G1,402.4170000000001,-4.214599999999993,84.85100000000006,25.0,5.0,4.0,11.0,11.0,138.0,0.0,0.0,0.0,0.0,149.20000000000002,193.6505103806548,-1.6384615005516708e-07,440.1127002142446,1,7742,training
-A-5136,"l-Glutamic acid, N-coco acyl derivs., disodium salts","InChI=1S/C5H9NO4.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;/q;2*+1/p-2/t3-;;/m0../s1",PXEDJBXQKAGXNJ-QTNFYWBSSA-L,[Na+].[Na+].N[C@@H](CCC([O-])=O)C([O-])=O,0.3719654625999999,0.0,1,G1,191.094,-9.398300000000004,27.223399999999994,12.0,5.0,1.0,7.0,4.0,58.0,0.0,0.0,0.0,0.0,106.28,114.2772211323322,-4.049999518500058e-07,152.38364613672863,1,7742,training
-A-5137,zinc dibenzoate,"InChI=1S/2C7H6O2.Zn/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2",JDLYKQWJXAQNNS-UHFFFAOYSA-L,[Zn++].[O-]C(=O)c1ccccc1.[O-]C(=O)c2ccccc2,-1.8168417251,0.0,1,G1,307.62,0.097699999999999,61.54500000000003,19.0,4.0,0.0,5.0,2.0,92.0,2.0,0.0,0.0,2.0,80.25999999999999,123.01905245492787,3.239999954910001e-07,461.9838779379885,1,7742,training
-A-5139,N-(butoxymethyl)prop-2-enamide,"InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4H,2-3,5-7H2,1H3,(H,9,10)",UTSYWKJYFPPRAP-UHFFFAOYSA-N,CCCCOCNC(=O)C=C,-0.6536630282,0.0,1,G1,157.213,1.0628,44.06670000000001,11.0,2.0,1.0,3.0,6.0,64.0,0.0,0.0,0.0,0.0,38.33,67.42917230958022,3.0128585388016296,123.26046567326584,1,7742,training
-A-5142,sodium 3-[(2-carboxyethyl)(dodecyl)amino]propanoate,"InChI=1S/C18H35NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;/h2-16H2,1H3,(H,20,21)(H,22,23);/q;+1/p-1",LLKGTXLYJMUQJX-UHFFFAOYSA-M,[Na+].CCCCCCCCCCCCN(CCC(O)=O)CCC([O-])=O,-0.0407296334,0.0,1,G1,351.4630000000001,-0.1719999999999972,90.16080000000008,24.0,4.0,1.0,6.0,17.0,136.0,0.0,0.0,0.0,0.0,80.66999999999999,169.0280119699668,0.0,295.39388572785725,1,7742,training
-A-5143,sodium [methyl(oleoyl)amino]acetate,"InChI=1S/C21H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1/b11-10+;",VLKIFCBXANYYCK-ASTDGNLGSA-M,[Na+].CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CC([O-])=O,-0.0975222259999999,0.0,1,G1,375.52900000000017,1.2362000000000004,102.09600000000007,26.0,3.0,0.0,5.0,17.0,146.0,0.0,0.0,0.0,0.0,60.440000000000005,182.6390015287764,0.0,372.2676904772986,1,7742,training
-A-5145,(2R)-2-hydroxy-N-(2-hydroxyethyl)propanamide,"InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9)",RZCHTMXTKQHYDT-UHFFFAOYSA-N,CC(O)C(=O)NCCO,1.3070323786,0.0,1,G1,133.14700000000002,-1.5243,31.77629999999999,9.0,3.0,3.0,4.0,3.0,54.0,0.0,0.0,0.0,0.0,69.56,53.498871273459805,3.2754791212791776,92.20389705368828,1,7742,training
-A-5146,barium bis(dihydrogenorthophosphate),"InChI=1S/3Ba.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6",WAKZZMMCDILMEF-UHFFFAOYSA-H,[Ba++].[Ba++].[Ba++].[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O,-1.3456118943000002,0.0,1,G1,601.9240000000002,-6.791600000000001,32.475,13.0,8.0,0.0,13.0,0.0,64.0,0.0,0.0,0.0,0.0,172.5,194.97318560405716,-2.666666650625e-08,129.69862761618444,1,7742,training
-A-5147,oxolan-2-ylmethanol,"InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2",BSYVTEYKTMYBMK-UHFFFAOYSA-N,OCC1CCCO1,0.3887739198,0.3010130401,2,G3,102.133,0.1576999999999999,26.05979999999999,7.0,2.0,1.0,2.0,1.0,42.0,0.0,1.0,1.0,1.0,29.46,43.10096731358964,2.1399633186493645,48.041843979966416,1,7742,training
-A-5148,{2-[(2-methylprop-2-enoyl)oxy]ethoxy}phosphonic acid,"InChI=1S/C6H10O3.H3O4P/c1-5(2)6(8)9-4-3-7;1-5(2,3)4/h7H,1,3-4H2,2H3;(H3,1,2,3,4)",POLZHVHESHDZRD-UHFFFAOYSA-N,CC(=C)C(=O)OCCO.O[P](O)(O)=O,-0.9602557176,0.0,1,G1,228.137,-0.8306,47.121700000000025,14.0,4.0,4.0,8.0,3.0,84.0,0.0,0.0,0.0,0.0,124.29000000000002,80.88180273396733,0.0,222.0698564323221,1,7742,training
-A-5152,sodium 4-ethenylbenzene-1-sulfonate,"InChI=1S/C8H8O3S.Na/c1-2-7-3-5-8(6-4-7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);/q;+1/p-1",XFTALRAZSCGSKN-UHFFFAOYSA-M,[Na+].[O-][S](=O)(=O)c1ccc(C=C)cc1,-0.0332510813,0.0,1,G1,206.198,-1.7622999999999984,44.496200000000016,13.0,3.0,0.0,5.0,2.0,64.0,1.0,0.0,0.0,1.0,57.2,99.51371994885852,1.4399996634000815e-06,380.35509562835625,1,7742,training
-A-5154,"pentane-2,4-dione","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",YRKCREAYFQTBPV-UHFFFAOYSA-N,CC(=O)CC(C)=O,0.1864485079,0.0520524783932544,3,G5,100.117,0.5545,25.97899999999999,7.0,2.0,0.0,2.0,2.0,40.0,0.0,0.0,0.0,0.0,34.14,42.52206368550351,3.318019590380522,82.25327665163482,1,7742,training
-A-5155,"1,3-dimethyl propanedioate","InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3",BEPAFCGSDWSTEL-UHFFFAOYSA-N,COC(=O)CC(=O)OC,0.0273419683,0.0,1,G1,132.115,-0.2775000000000001,28.648999999999987,9.0,4.0,0.0,4.0,2.0,52.0,0.0,0.0,0.0,0.0,52.60000000000001,52.74915414451728,3.4713176263221484,104.12640240679956,1,7742,training
-A-5156,"trimagnesium(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)","InChI=1S/2C6H8O7.3Mg/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;",AOHMFUYIHARAGR-UHFFFAOYSA-N,[Mg].[Mg].[Mg].OC(=O)CC(O)(CC(O)=O)C(O)=O.OC(=O)CC(O)(CC(O)=O)C(O)=O,-1.5461258216999998,0.1344226561500001,2,G3,457.1610000000002,-3.639399999999996,91.44440000000004,29.0,8.0,8.0,17.0,10.0,154.0,0.0,0.0,0.0,0.0,264.26,209.89213548184097,-1.1999999757656257e-07,520.6497731257494,1,7742,training
-A-5157,"disodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate (2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate","InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1",FMYOMWCQJXWGEN-BMZZJELJSA-M,[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,0.7066663199,0.0,1,G1,248.163,-8.462899999999998,42.12680000000002,16.0,8.0,6.0,9.0,6.0,90.0,0.0,0.0,0.0,0.0,161.51,113.063461702337,0.0,212.5635067656378,1,7742,training
-A-5160,"1,1,3,3-tetramethylguanidine","InChI=1S/C5H13N3/c1-7(2)5(6)8(3)4/h6H,1-4H3",KYVBNYUBXIEUFW-UHFFFAOYSA-N,CN(C)C(=N)N(C)C,0.9386229258,0.0,1,G1,115.18,0.0443699999999998,35.1007,8.0,1.0,1.0,3.0,0.0,48.0,0.0,0.0,0.0,0.0,30.330000000000005,50.40403782508751,3.65123357893369,75.67457204070746,1,7742,training
-A-5161,"1,3-dihydroxypropan-2-yl 2-sulfanylacetate 2,3-dihydroxypropyl 2-sulfanylacetate","InChI=1S/C5H10O4S/c6-1-4(7)2-9-5(8)3-10/h4,6-7,10H,1-3H2",DOGJSOZYUGJVKS-UHFFFAOYSA-N,OCC(O)COC(=O)CS,0.7793742068,0.0,1,G1,166.198,-1.1874,37.90460000000001,10.0,5.0,3.0,5.0,4.0,60.0,0.0,0.0,0.0,0.0,66.75999999999999,64.21762098276037,3.2581847008164337,105.82107314610522,1,7742,training
-A-5162,2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethan-1-ol,"InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2",UWHCKJMYHZGTIT-UHFFFAOYSA-N,OCCOCCOCCOCCO,0.7116903978,0.0,1,G1,194.227,-0.979199999999999,46.62860000000003,13.0,5.0,2.0,5.0,10.0,80.0,0.0,0.0,0.0,0.0,68.15,78.22294902151847,2.758149818433293,78.60357147141794,1,7742,training
-A-5163,"3-methylpentane-1,5-diol","InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3",SXFJDZNJHVPHPH-UHFFFAOYSA-N,CC(CCO)CCO,0.927470714,0.0,1,G1,118.176,0.3873,32.56959999999998,8.0,2.0,2.0,2.0,4.0,50.0,0.0,0.0,0.0,0.0,40.46,50.15242910420461,2.9196126414385533,39.79319390447952,1,7742,training
-A-5164,bis(2-hydroxyethyl)azanium acetate,"InChI=1S/C4H11NO2.C2H4O2/c6-3-1-5-2-4-7;1-2(3)4/h5-7H,1-4H2;1H3,(H,3,4)",IDOGARCPIAAWMC-UHFFFAOYSA-N,CC(O)=O.OCCNCCO,0.7820188759000001,0.0,1,G1,165.189,-1.3484999999999996,40.3511,11.0,4.0,4.0,5.0,4.0,68.0,0.0,0.0,0.0,0.0,89.79,65.66387829358165,0.0,78.65146841070388,1,7742,training
-A-5166,methanol,"InChI=1S/CH4O/c1-2/h2H,1H3",OKKJLVBELUTLKV-UHFFFAOYSA-N,CO,1.4942803838999998,0.0378598080500001,2,G3,32.042,-0.3915,8.1428,2.0,1.0,1.0,1.0,0.0,14.0,0.0,0.0,0.0,0.0,20.23,13.533484780025564,1.0,2.0,1,7742,training
-A-5167,tris(2-hydroxyethyl)azanium acetate,"InChI=1S/C6H15NO3.C2H4O2/c8-4-1-7(2-5-9)3-6-10;1-2(3)4/h8-10H,1-6H2;1H3,(H,3,4)",UPCXAARSWVHVLY-UHFFFAOYSA-N,CC(O)=O.OCCN(CCO)CCO,0.6793511375,0.23856062735,2,G3,209.242,-1.6437999999999988,51.00720000000003,14.0,5.0,4.0,6.0,6.0,86.0,0.0,0.0,0.0,0.0,101.23,83.39796776116621,0.0,112.6353837961348,1,7742,training
-A-5169,2-hydroxyethyl 2-methylprop-2-enoate,"InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3",WOBHKFSMXKNTIM-UHFFFAOYSA-N,CC(=C)C(=O)OCCO,-0.1144208137,0.0,1,G1,130.143,0.098,32.85879999999999,9.0,3.0,1.0,3.0,3.0,52.0,0.0,0.0,0.0,0.0,46.53,53.94365964937498,3.3940489484742136,117.47138037474598,1,7742,training
-A-5171,3-[1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride,"InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H",OCYSGIYOVXAGKQ-UHFFFAOYSA-N,Cl.CNCC(O)c1cccc(O)c1,-0.308924931,0.0,1,G1,203.669,1.0667999999999995,54.24130000000003,13.0,3.0,3.0,4.0,3.0,74.0,1.0,0.0,0.0,1.0,52.49,83.81765240323628,1.4399996060001125e-06,255.124946944894,1,7742,training
-A-5172,3-methoxy-3-methylbutan-1-ol,"InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3",MFKRHJVUCZRDTF-UHFFFAOYSA-N,COC(C)(C)CCO,-0.072529286,0.0,1,G1,118.176,0.7938000000000001,32.79079999999998,8.0,2.0,1.0,2.0,3.0,50.0,0.0,0.0,0.0,0.0,29.46,50.47174058151548,3.3733815525636603,59.548875021634686,1,7742,training
-A-5173,"zinc O,O,O',O'-tetrabutyl bis(phosphorodithioate)","InChI=1S/2C8H19O2PS2.Zn/c2*1-3-5-7-9-11(12,13)10-8-6-4-2;/h2*3-8H2,1-2H3,(H,12,13);/q;;+2/p-2",MECFLMNXIXDIOF-UHFFFAOYSA-L,[Zn++].CCCCO[P]([S-])(=S)OCCCC.CCCCO[P]([S-])(=S)OCCCC,-2.5083839395,0.0,1,G1,548.0660000000003,6.779900000000007,126.74000000000008,27.0,8.0,0.0,11.0,16.0,160.0,0.0,0.0,0.0,0.0,36.92,200.95054112111225,-4.114285586632658e-07,342.6165626622601,1,7742,training
-A-5174,sodium 4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate,"InChI=1S/C20H14N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-12,21H,(H,24,25,26);/q;+1/p-1/b22-20+;",YCRBPWIFISBYGJ-QPNALZDCSA-M,[Na+].[O-][S](=O)(=O)c1ccc(N\N=C2\C(=O)C=Cc3ccccc23)c4ccccc14,-2.4263930478,0.0,1,G1,400.3910000000001,0.1600000000000023,102.5539,28.0,6.0,1.0,8.0,3.0,134.0,3.0,0.0,1.0,4.0,98.66,183.55337455166855,2.249997698252414e-06,1250.0503155728086,1,7742,training
-A-5176,zinc(2+) ion bis(2-ethylhexanoate),"InChI=1S/2C8H16O2.Zn/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2",IFNXAMCERSVZCV-UHFFFAOYSA-L,[Zn++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O,0.4554354087,0.3646856691999999,2,G3,351.80200000000013,1.9029,76.62600000000006,21.0,4.0,0.0,5.0,10.0,120.0,0.0,0.0,0.0,0.0,80.25999999999999,142.01405364435232,-2.945454481041324e-07,230.6615312216908,1,7742,training
-A-5177,sodium bis(butan-2-yl) sulfanidyl(sulfanylidene)phosphonite,"InChI=1S/C8H19O2PS2.Na/c1-5-7(3)9-11(12,13)10-8(4)6-2;/h7-8H,5-6H2,1-4H3,(H,12,13);/q;+1/p-1",FVLCBQUCLOPWGZ-UHFFFAOYSA-M,[Na+].CCC(C)O[P]([S-])(=S)OC(C)CC,-2.4221431699,0.0,1,G1,264.328,0.3919999999999999,63.32600000000004,14.0,4.0,0.0,6.0,6.0,80.0,0.0,0.0,0.0,0.0,18.46,120.13124504193746,0.0,176.18009270430096,1,7742,training
-A-5179,6-[(1-formyloctyl)amino]hexanoic acid,"InChI=1S/C15H29NO3/c1-13(2)9-5-3-6-10-14(17)16-12-8-4-7-11-15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)",KWAKSEGGFHCMJS-UHFFFAOYSA-N,CC(C)CCCCCC(=O)NCCCCCC(O)=O,-2.7708536118,0.00924170285,2,G3,271.40099999999995,3.3541000000000016,77.03650000000006,19.0,2.0,2.0,4.0,12.0,112.0,0.0,0.0,0.0,0.0,66.4,116.51558076527368,3.2342815791193558,251.77524166247372,1,7742,training
-A-5182,nonanoic acid,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",FBUKVWPVBMHYJY-UHFFFAOYSA-N,CCCCCCCCC(O)=O,-2.7221977641,0.3932307984656694,5,G5,158.241,2.821600000000001,45.62880000000001,11.0,1.0,1.0,2.0,7.0,66.0,0.0,0.0,0.0,0.0,37.3,68.6145437952422,2.8497612822334424,99.73585546369786,1,7742,training
-A-5183,6-hydroxy-2-naphthoic acid,"InChI=1S/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14)",KAUQJMHLAFIZDU-UHFFFAOYSA-N,OC(=O)c1ccc2cc(O)ccc2c1,-3.2789428853,0.0,1,G1,188.182,2.2436,52.57210000000001,14.0,2.0,2.0,3.0,1.0,70.0,2.0,0.0,0.0,2.0,57.53,80.22799937006457,2.6724156651223945,502.858845345137,1,7742,training
-A-5185,1-tert-butyl-4-vinylbenzene,"InChI=1S/C12H16/c1-5-10-6-8-11(9-7-10)12(2,3)4/h5-9H,1H2,2-4H3",QEDJMOONZLUIMC-UHFFFAOYSA-N,CC(C)(C)c1ccc(C=C)cc1,-4.5633510279000005,0.0,1,G1,160.25999999999996,3.627100000000003,55.23300000000004,12.0,0.0,0.0,0.0,1.0,64.0,1.0,0.0,0.0,1.0,0.0,74.93145277369236,2.99883701071891,259.0849389236156,1,7742,training
-A-5186,"3,5-dimethylbenzoyl chloride","InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3",ZJIOBDJEKDUUCI-UHFFFAOYSA-N,Cc1cc(C)cc(c1)C(Cl)=O,-3.3292897203,0.0,1,G1,168.62299999999996,2.6824400000000006,46.09950000000002,11.0,1.0,0.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,17.07,70.99101778961223,3.1860125339283023,271.3642492178085,1,7742,training
-A-5187,copper(II) carbonate--copper(II) hydroxide (1:1),"InChI=1S/CH2O3.2Cu.2H2O/c2-1(3)4;;;;/h(H2,2,3,4);;;2*1H2/q;2*+2;;/p-4",ZMMDPCMYTCRWFF-UHFFFAOYSA-J,[OH-].[OH-].[Cu++].[Cu++].[O-]C([O-])=O,-5.1432191168,2.073429835357883,3,G4,221.114,-2.8056000000000005,9.2676,8.0,5.0,0.0,7.0,0.0,58.0,0.0,0.0,0.0,0.0,123.19,66.6419880335356,-7.4999999375e-09,33.409909534217064,1,7742,training
-A-5188,"2,5-diphenyl-1,3-oxazole",InChI=1S/C15H11NO/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H,CNRNYORZJGVOSY-UHFFFAOYSA-N,o1c(cnc1c2ccccc2)c3ccccc3,-5.5532102962,0.0,1,G1,221.259,4.008600000000002,67.37500000000003,17.0,2.0,0.0,2.0,2.0,82.0,3.0,0.0,0.0,3.0,26.03,99.5595687766484,1.9942089545708055,545.1315320464445,1,7742,training
-A-5190,"2-amino-2-ethylpropane-1,3-diol","InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3",IOAOAKDONABGPZ-UHFFFAOYSA-N,CCC(N)(CO)CO,0.9015785325,0.01116073375,2,G3,119.16399999999996,-0.9215000000000002,31.38099999999999,8.0,3.0,3.0,3.0,3.0,50.0,0.0,0.0,0.0,0.0,66.48,49.12737768682072,3.5832125652604643,53.18434704503441,1,7742,training
-A-5196,"2,4,6-tris[(dimethylamino)methyl]phenol","InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3",AHDSRXYHVZECER-UHFFFAOYSA-N,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,0.5055163708,0.0,1,G1,265.40099999999995,1.577,80.27980000000005,19.0,4.0,1.0,4.0,6.0,108.0,1.0,0.0,0.0,1.0,29.950000000000003,116.78961691187256,3.1300208753763616,382.84686810949546,1,7742,training
-A-5198,2-[2-(carboxymethoxy)ethoxy]acetic acid,"InChI=1S/C6H10O6/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",CQWXKASOCUAEOW-UHFFFAOYSA-N,OC(=O)COCCOCC(O)=O,0.6709250275,0.0,1,G1,178.14,-0.8111999999999999,36.9096,12.0,4.0,2.0,6.0,7.0,70.0,0.0,0.0,0.0,0.0,93.06,68.70256376330589,3.0073056362946597,136.11730005192322,1,7742,training
-A-5199,N-(methoxymethyl)-2-methylprop-2-enamide,"InChI=1S/C6H11NO2/c1-5(2)6(8)7-4-9-3/h1,4H2,2-3H3,(H,7,8)",YOZHLACIXDCHPV-UHFFFAOYSA-N,COCNC(=O)C(C)=C,0.7919653131000001,0.0,1,G1,129.159,0.2826,34.8327,9.0,2.0,1.0,3.0,3.0,52.0,0.0,0.0,0.0,0.0,38.33,54.69928808078701,3.3940489484742136,120.22626787690945,1,7742,training
-A-5201,pentasodium 2-[bis({2-[bis(carboxylatomethyl)amino]ethyl})amino]acetate,"InChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5",LQPLDXQVILYOOL-UHFFFAOYSA-I,[Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O,0.2012984367,0.0,1,G1,503.2590000000004,-24.33809999999997,74.35500000000003,32.0,13.0,0.0,18.0,16.0,154.0,0.0,0.0,0.0,0.0,210.37,295.60877690035414,-3.379999026365288e-07,501.2696222349507,1,7742,training
-A-5202,"N-butyl-2,2,6,6-tetramethylpiperidin-4-amine","InChI=1S/C13H28N2/c1-6-7-8-14-11-9-12(2,3)15-13(4,5)10-11/h11,14-15H,6-10H2,1-5H3",FDAKZQLBIFPGSV-UHFFFAOYSA-N,CCCCNC1CC(C)(C)NC(C)(C)C1,0.5746150304,0.0,1,G1,212.381,2.6853000000000007,67.22640000000006,15.0,2.0,2.0,2.0,4.0,90.0,0.0,1.0,1.0,1.0,24.06,95.2124496142757,2.442895019767456,180.71263381833467,1,7742,training
-A-5203,hydrogen sulfate; tetrakis(hydroxymethyl)phosphanium; urea,"InChI=1S/C4H12O4P.CH4N2O.H2O4S/c5-1-9(2-6,3-7)4-8;2-1(3)4;1-5(2,3)4/h5-8H,1-4H2;(H4,2,3,4);(H2,1,2,3,4)/q+1;;/p-1",UMQVFBAWZJWILK-UHFFFAOYSA-M,NC(N)=O.OC[P+](CO)(CO)CO.O[S]([O-])(=O)=O,0.4036921179,0.0,1,G1,312.237,-3.1684,61.36000000000002,18.0,8.0,7.0,13.0,4.0,112.0,0.0,0.0,0.0,0.0,227.46,103.94537439399144,-2.116300338144638e-07,274.5700807782033,1,7742,training
-A-5204,"trisodium 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,5-trisulphonate","InChI=1S/C20H16ClN9O10S3.3Na/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37;;;/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28);;;/q;3*+1/p-3",DSKGJDYCSBLEMI-UHFFFAOYSA-K,[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(N)nc(Cl)n2)ccc1N=Nc3cc4c(cc(cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc3[S]([O-])(=O)=O,-1.0000005869,0.0,1,G1,740.0010000000003,-7.365700000000002,144.19379999999998,46.0,17.0,4.0,26.0,8.0,226.0,4.0,0.0,0.0,4.0,328.16,331.0683209515099,3.526663916678155e-06,2174.130533830408,1,7742,training
-A-5206,tert-butyl hydroperoxide,"InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3",CIHOLLKRGTVIJN-UHFFFAOYSA-N,CC(C)(C)OO,0.8846472262999999,0.0,1,G1,90.122,1.2745,23.466799999999992,6.0,2.0,1.0,2.0,0.0,38.0,0.0,0.0,0.0,0.0,29.46,37.671151668460574,3.1684898726705697,35.30296890880646,1,7742,training
-A-5207,"sodium 4-{4-[(E)-2-(3-chloro-2-hydroxy-5-nitrophenyl)diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonate","InChI=1S/C16H12ClN5O7S.Na/c1-8-14(19-18-13-7-10(22(25)26)6-12(17)15(13)23)16(24)21(20-8)9-2-4-11(5-3-9)30(27,28)29;/h2-7,14,19H,1H3,(H,27,28,29);/q;+1/p-1/b18-13+;",ZKFDTMJWIJPGLE-PUBYZPQMSA-M,[Na+].CC1=NN(C(=O)C1N\N=C\2C=C(C=C(Cl)C2=O)[N+]([O-])=O)c3ccc(cc3)[S]([O-])(=O)=O,-0.8385771725,0.0,1,G1,475.80200000000025,-2.502599999999997,103.37929999999996,31.0,10.0,1.0,15.0,5.0,156.0,1.0,0.0,2.0,3.0,174.47,202.0518905402593,3.413328363207461e-06,1191.2140548020905,1,7742,training
-A-5208,Cobaltous nitrate hexahydrate,InChI=1S/Co.2NO3.6H2O/c;2*2-1(3)4;;;;;;/h;;;6*1H2/q+2;2*-1;;;;;;,QGUAJWGNOXCYJF-UHFFFAOYSA-N,O.O.O.O.O.O.[Co++].[O-][N+]([O-])=O.[O-][N](=O)=O,0.3618761934,0.1567168862999999,2,G3,291.031,-5.428899999999997,42.40560000000003,15.0,6.0,0.0,15.0,0.0,103.0,0.0,0.0,0.0,0.0,321.4,91.38719006725856,-4.675324661157025e-09,71.62290894278165,1,7742,training
-A-5209,tetrakis(hydroxymethyl)phosphanium; urea; chloride,"InChI=1S/C4H12O4P.CH4N2O.ClH/c5-1-9(2-6,3-7)4-8;2-1(3)4;/h5-8H,1-4H2;(H4,2,3,4);1H/q+1;;/p-1",SNIVVKDUMQYBAV-UHFFFAOYSA-M,[Cl-].NC(N)=O.OC[P+](CO)(CO)CO,0.4251118411999999,0.0,1,G1,250.619,-5.168999999999996,49.03400000000002,14.0,5.0,6.0,9.0,4.0,88.0,0.0,0.0,0.0,0.0,150.03,88.460762854717,-2.089999937300002e-07,124.57391295560588,1,7742,training
-A-5210,"N,N,N',N'-tetrakis(2-hydroxypropyl)hexanediamide","InChI=1S/C18H36N2O6/c1-13(21)9-19(10-14(2)22)17(25)7-5-6-8-18(26)20(11-15(3)23)12-16(4)24/h13-16,21-24H,5-12H2,1-4H3",UUCAVBDCVCFNIN-UHFFFAOYSA-N,CC(O)CN(CC(C)O)C(=O)CCCCC(=O)N(CC(C)O)CC(C)O,0.2109933627,0.0,1,G1,376.4940000000001,-0.2727999999999981,98.35120000000003,26.0,6.0,4.0,8.0,13.0,154.0,0.0,0.0,0.0,0.0,121.54,155.96291352185025,4.378610288305927,354.4854986630924,1,7742,training
-A-5211,3-sulfanylpropanoic acid,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",DKIDEFUBRARXTE-UHFFFAOYSA-N,OC(=O)CCS,0.754917543,0.0,1,G1,106.146,0.3909000000000001,26.105799999999995,6.0,2.0,2.0,3.0,2.0,36.0,0.0,0.0,0.0,0.0,37.3,41.579957772264265,2.8312571099313644,52.75488750216347,1,7742,training
-A-5213,methyl L-serinate hydrochloride,"InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(5)2-6;/h3,6H,2,5H2,1H3;1H",NDBQJIBNNUJNHA-UHFFFAOYSA-N,[H+].[Cl-].COC(=O)C(N)CO,0.5774207675,0.0,1,G1,155.581,-4.404499999999998,28.1892,9.0,4.0,2.0,5.0,2.0,56.0,0.0,0.0,0.0,0.0,72.55,60.88116077182369,-2.449999819750014e-07,92.5718890567307,1,7742,training
-A-5215,sodium; 4-(5-chloro-2-oxido-4-sulfamoylphenyl)diazenyl-5-methyl-2-phenylpyrazol-3-olate; chromium(+3) cation,"InChI=1S/2C16H14ClN5O4S.Cr.Na/c2*1-9-15(16(24)22(21-9)10-5-3-2-4-6-10)20-19-12-7-11(17)14(8-13(12)23)27(18,25)26;;/h2*2-8,23-24H,1H3,(H2,18,25,26);;/q;;+3;+1/p-4",MTEWSKPSJGGDQE-UHFFFAOYSA-J,[Na+].[Cr+3].Cc1nn(c([O-])c1N=Nc2cc(Cl)c(cc2[O-])[S](N)(=O)=O)c3ccccc3.Cc4nn(c([O-])c4N=Nc5cc(Cl)c(cc5[O-])[S](N)(=O)=O)c6ccccc6,-2.6924708965,0.0,1,G1,886.6319999999998,1.089740000000003,188.3883999999997,56.0,16.0,2.0,24.0,8.0,283.0,6.0,0.0,0.0,6.0,297.64,361.832325391141,2.899999891818969e-07,2484.42291590392,1,7742,training
-A-5216,2-({2-[2-(dimethylamino)ethoxy]ethyl}(methyl)amino)ethan-1-ol,"InChI=1S/C9H22N2O2/c1-10(2)5-8-13-9-6-11(3)4-7-12/h12H,4-9H2,1-3H3",NCUPDIHWMQEDPR-UHFFFAOYSA-N,CN(C)CCOCCN(C)CCO,0.4764657364,0.0,1,G1,190.287,-0.5112999999999988,53.95580000000004,13.0,4.0,1.0,4.0,8.0,80.0,0.0,0.0,0.0,0.0,35.94,81.08623426511205,3.0634587717725403,109.7878239945218,1,7742,training
-A-5218,1-(2-aminoethyl)imidazolidin-2-one,"InChI=1S/C5H11N3O/c6-1-3-8-4-2-7-5(8)9/h1-4,6H2,(H,7,9)",PODSUMUEKRUDEI-UHFFFAOYSA-N,NCCN1CCNC1=O,0.6335459397,0.0,1,G1,129.16299999999998,-1.0296999999999998,34.02609999999999,9.0,2.0,2.0,4.0,2.0,52.0,0.0,1.0,1.0,1.0,58.36,54.004296982754646,2.309791814716797,114.77073485399345,1,7742,training
-A-5219,"tetrasodium 4-amino-5-hydroxy-3,6-bis[(E)-2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,29H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28?,31-25-;;;;",FWKNDLPEBIXZRV-FXJKTVKKSA-J,[Na+].[Na+].[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)[S](=O)(=O)CCO[S]([O-])(=O)=O)c(cc3C=C(/C(=N/Nc4ccc(cc4)[S](=O)(=O)CCO[S]([O-])(=O)=O)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.2552865172,0.0,1,G1,991.8320000000004,-12.34420000000002,184.34399999999985,60.0,24.0,2.0,34.0,16.0,304.0,3.0,0.0,1.0,4.0,407.74,431.1972430980462,8.702490532815663e-06,2878.0092204595257,1,7742,training
-A-5226,"(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide","InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1",SNPLKNRPJHDVJA-ZETCQYMHSA-N,CC(C)(CO)[C@@H](O)C(=O)NCCCO,0.3944261529,0.14663692355,2,G3,205.254,-1.1355999999999995,51.58610000000003,14.0,4.0,4.0,5.0,6.0,84.0,0.0,0.0,0.0,0.0,89.79,83.75287348324227,3.9888789246223633,181.6507676913201,1,7742,training
-A-5228,Chromium acetate,"InChI=1S/C2H4O2.Cr/c1-2(3)4;/h1H3,(H,3,4);/p-1",YETKGQMGLZKKGE-UHFFFAOYSA-M,[Cr].CC([O-])=O,0.6534905512,0.3884156762226824,3,G5,111.04,-1.2463000000000002,10.681,5.0,2.0,0.0,3.0,0.0,30.0,0.0,0.0,0.0,0.0,40.13,40.93346198645263,0.0,30.629190483090685,1,7742,training
-A-5230,1-[bis(2-hydroxypropyl)amino]propan-2-ol,"InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3",SLINHMUFWFWBMU-UHFFFAOYSA-N,CC(O)CN(CC(C)O)CC(C)O,0.4173208759,0.1100540439999999,2,G3,191.271,-0.5691999999999999,51.482400000000034,13.0,4.0,3.0,4.0,6.0,80.0,0.0,0.0,0.0,0.0,63.93000000000001,79.80132286979381,3.874273131289944,102.25378417812814,1,7742,training
-A-5231,"2,6-diaminohexanoic acid hydrochloride","InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1",BVHLGVCQOALMSV-JEDNCBNOSA-N,[Cl-].NCCCC[C@H](N)C(O)=O.[H+],0.4373479501,0.0,1,G1,182.651,-3.3561999999999976,39.6286,11.0,3.0,3.0,5.0,5.0,68.0,0.0,0.0,0.0,0.0,89.34,73.83739046812275,-4.0499994723750725e-07,115.72120767599534,1,7742,training
-A-5234,"3,6,9,12-tetraazatetradecane-1,14-diamine","InChI=1S/C10H28N6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h13-16H,1-12H2",LSHROXHEILXKHM-UHFFFAOYSA-N,NCCNCCNCCNCCNCCN,0.3327787326,0.0,1,G1,232.376,-2.7377999999999965,69.58760000000002,16.0,6.0,6.0,6.0,13.0,98.0,0.0,0.0,0.0,0.0,100.16,98.90296018585664,2.828262412638549,107.87688186441234,1,7742,training
-A-5235,"N,N-dimethyl-N'-(2,2,6,6-tetramethylpiperidin-4-yl)propane-1,3-diamine","InChI=1S/C14H31N3/c1-13(2)10-12(11-14(3,4)16-13)15-8-7-9-17(5)6/h12,15-16H,7-11H2,1-6H3",QYNFXDVIHNENBG-UHFFFAOYSA-N,CN(C)CCCNC1CC(C)(C)NC(C)(C)C1,0.316191362,0.0,1,G1,241.423,1.8369,75.48940000000006,17.0,3.0,2.0,3.0,5.0,102.0,0.0,1.0,1.0,1.0,27.3,107.33722539887567,2.329853601948085,217.62182137902207,1,7742,training
-A-5236,nickel bis(dihydrogen phosphate),"InChI=1S/Ni.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2",LCFKXCNZLIBDOX-UHFFFAOYSA-L,[Ni++].O[P](O)([O-])=O.O[P](O)([O-])=O,0.2964249182,0.0,1,G1,252.665,-3.1237000000000004,24.0882,11.0,4.0,4.0,11.0,0.0,72.0,0.0,0.0,0.0,0.0,161.18,71.2915165488005,-1.0666666581111113e-07,124.40154658752398,1,7742,training
-A-5237,"sodium 1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulfonate","InChI=1S/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17);/q;+1/p-1",NTWXWSVUSTYPJH-UHFFFAOYSA-M,[Na+].CC(C)COC(=O)CC(C(=O)OCC(C)C)[S]([O-])(=O)=O,0.1773743212,0.0,1,G1,332.35,-2.307299999999996,69.69620000000005,21.0,7.0,0.0,9.0,8.0,118.0,0.0,0.0,0.0,0.0,109.8,147.34578457804614,0.0,430.8868957939798,1,7742,training
-A-5238,"sodium 1,4-bis[(4-methylpentan-2-yl)oxy]-1,4-dioxobutane-2-sulfonate","InChI=1S/C16H30O7S.Na/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4;/h10-14H,7-9H2,1-6H3,(H,19,20,21);/q;+1/p-1",BTJYKXPSPBJJDQ-UHFFFAOYSA-M,[Na+].CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)[S]([O-])(=O)=O,0.1096259345,0.0,1,G1,388.45800000000014,-0.7500999999999969,88.12020000000007,25.0,7.0,0.0,9.0,10.0,142.0,0.0,0.0,0.0,0.0,109.8,172.80555303563258,0.0,516.5762723476628,1,7742,training
-A-5239,sodium 2-ethylhexyl sulfate,"InChI=1S/C8H18O4S.Na/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1",DGSDBJMBHCQYGN-UHFFFAOYSA-M,[Na+].CCCCC(CC)CO[S]([O-])(=O)=O,0.3329637961,0.0,1,G1,232.277,-1.3163999999999985,48.95520000000004,14.0,4.0,0.0,6.0,7.0,80.0,0.0,0.0,0.0,0.0,66.43,108.65843056692329,0.0,215.381168943422,1,7742,training
-A-5240,sodium propanoate,"InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1",JXKPEJDQGNYQSM-UHFFFAOYSA-M,[Na+].CCC([O-])=O,0.716422901,0.0,1,G1,96.061,-3.8497,15.298000000000002,6.0,2.0,0.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,40.13,58.83829073157449,0.0,44.057856410969926,1,7742,training
-A-5241,"trisodium 4-[(E)-2-{4-[(4-nitro-2-sulfophenyl)amino]phenyl}diazen-1-yl]-6-[(E)-2-{4-[(E)-2-{4-[(4-nitro-2-sulfophenyl)amino]phenyl}diazen-1-yl]-5-sulfonatonaphthalen-1-yl}diazen-1-yl]benzene-1,3-bis(olate)","InChI=1S/C40H28N10O15S3.3Na/c51-35-21-36(52)34(20-33(35)47-44-25-10-6-23(7-11-25)42-31-15-13-27(50(55)56)19-39(31)68(63,64)65)48-45-29-16-17-32(40-28(29)2-1-3-37(40)66(57,58)59)46-43-24-8-4-22(5-9-24)41-30-14-12-26(49(53)54)18-38(30)67(60,61)62;;;/h1-21,41-42,44,52H,(H,57,58,59)(H,60,61,62)(H,63,64,65);;;/q;3*+1/p-3/b46-43?,47-33-,48-45?;;;",KYKONKUSIIGFJP-QJRWVWFOSA-K,[Na+].[Na+].[Na+].OC1=CC(=O)\C(C=C1N=Nc2ccc(N=Nc3ccc(Nc4ccc(cc4[S]([O-])(=O)=O)[N+]([O-])=O)cc3)c5c2cccc5[S]([O-])(=O)=O)=N/Nc6ccc(Nc7ccc(cc7[S]([O-])(=O)=O)[N+]([O-])=O)cc6,-0.3225773366,0.0,1,G1,1050.866,-1.2565999999999955,237.0312999999998,71.0,23.0,4.0,31.0,15.0,346.0,6.0,0.0,1.0,7.0,393.07,466.9424748853644,3.6506588173946666e-06,3618.583722440825,1,7742,training
-A-5242,"3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine","InChI=1S/C10H22N2.C7H8O3S/c1-9(2)4-8(12)5-10(3,6-9)7-11;1-6-2-4-7(5-3-6)11(8,9)10/h8H,4-7,11-12H2,1-3H3;2-5H,1H3,(H,8,9,10)",ZBVBXDSQFYHMPD-UHFFFAOYSA-N,Cc1ccc(cc1)[S](O)(=O)=O.CC2(C)CC(N)CC(C)(CN)C2,0.1572981869,0.0,1,G1,342.50500000000017,2.7305200000000003,93.76240000000006,23.0,4.0,3.0,6.0,2.0,132.0,1.0,1.0,1.0,2.0,106.41,139.75418378192572,2.308712073123193e-07,611.2305798765855,1,7742,training
-A-5243,sodium prop-2-enoate,"InChI=1S/C3H4O2.Na/c1-2-3(4)5;/h2H,1H2,(H,4,5);/q;+1/p-1",NNMHYFLPFNGQFZ-UHFFFAOYSA-M,[Na+].[O-]C(=O)C=C,0.7150841112,0.3285943158135685,3,G5,94.045,-4.073699999999999,15.204,6.0,2.0,0.0,3.0,1.0,28.0,0.0,0.0,0.0,0.0,40.13,58.14868769939023,0.0,59.813537528125096,1,7742,training
-A-5245,"potassium sodium 7-{3-[(E)-2-{4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]phenyl}diazen-1-yl]benzenesulfonamido}naphthalene-1,3-disulfonate","InChI=1S/C32H23N5O9S3.K.Na/c38-30-15-9-20-4-1-2-7-28(20)32(30)36-34-23-13-11-22(12-14-23)33-35-24-5-3-6-26(17-24)47(39,40)37-25-10-8-21-16-27(48(41,42)43)19-31(29(21)18-25)49(44,45)46;;/h1-19,37-38H,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2",UFYJXIFCPOCDND-UHFFFAOYSA-L,[Na+].[K+].Oc1ccc2ccccc2c1N=Nc3ccc(cc3)N=Nc4cccc(c4)[S](=O)(=O)Nc5ccc6cc(cc(c6c5)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-1.2096462437,0.0,1,G1,777.8350000000003,1.146400000000001,177.53169999999977,51.0,13.0,2.0,19.0,9.0,248.0,6.0,0.0,0.0,6.0,230.24,356.55767865651245,2.9159947769946668e-06,2678.1809657175813,1,7742,training
-A-5247,sodium octyl sulfate,"InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1",WFRKJMRGXGWHBM-UHFFFAOYSA-M,[Na+].CCCCCCCCO[S]([O-])(=O)=O,0.2872063056,0.0,1,G1,232.277,-1.1722999999999988,49.02520000000004,14.0,4.0,0.0,6.0,8.0,80.0,0.0,0.0,0.0,0.0,66.43,108.65843056692329,0.0,203.38681888742903,1,7742,training
-A-5249,(3-dodecanamidopropyl)trimethylazanium methyl sulfate,"InChI=1S/C18H38N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(2,3)4;1-5-6(2,3)4/h5-17H2,1-4H3;1H3,(H,2,3,4)",LTERAWRIKDPXBF-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.CO[S]([O-])(=O)=O,-0.011381165,0.0,1,G1,410.62100000000015,3.212800000000001,109.07630000000007,27.0,5.0,1.0,8.0,15.0,164.0,0.0,0.0,0.0,0.0,95.53,166.94641479655382,0.0,447.50658783763765,1,7742,training
-A-5251,sodium 2-butyloctyl sulfate,"InChI=1S/C12H26O4S.Na/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);/q;+1/p-1",QHVJMQSXCDOHMT-UHFFFAOYSA-M,[Na+].CCCCCCC(CCCC)CO[S]([O-])(=O)=O,0.142087324,0.0,1,G1,288.385,0.244,67.42320000000005,18.0,4.0,0.0,6.0,11.0,104.0,0.0,0.0,0.0,0.0,66.43,134.11819902450975,0.0,267.2509756525336,1,7742,training
-A-5253,"pentasodium 7-(2-{4-[(4-{[5-amino-4-sulfonato-2-(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)phenyl]amino}-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl)naphthalene-1,3,6-trisulfonate","InChI=1S/C34H29ClN12O19S6.5Na/c35-31-41-33(43-34(42-31)40-25-14-22(36)29(70(57,58)59)15-26(25)46-44-17-1-4-19(5-2-17)67(49,50)8-7-66-72(63,64)65)38-18-3-6-23(24(11-18)39-32(37)48)45-47-27-13-21-16(10-30(27)71(60,61)62)9-20(68(51,52)53)12-28(21)69(54,55)56;;;;;/h1-6,9-15H,7-8,36H2,(H3,37,39,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,38,40,41,42,43);;;;;/q;5*+1/p-5",TWIRQKNQTOUPOY-UHFFFAOYSA-I,[Na+].[Na+].[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cc(N)c(cc3N=Nc4ccc(cc4)[S](=O)(=O)CCO[S]([O-])(=O)=O)[S]([O-])(=O)=O)n2)ccc1N=Nc5cc6c(cc(cc6[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc5[S]([O-])(=O)=O,-0.5105575438000001,0.0,1,G1,1247.436,-12.04410000000002,240.20169999999985,77.0,29.0,5.0,43.0,18.0,382.0,6.0,0.0,0.0,6.0,522.6800000000001,551.9410523733848,5.928992077481024e-06,4009.54766752834,1,7742,training
-A-5254,hexasodium 4-hydroxy-7-[({5-hydroxy-7-sulfonato-6-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalen-2-yl}carbamoyl)amino]-3-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-2-sulfonate,"InChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,52-53H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6/b50-48?,51-49?,54-41-,55-42-;;;;;;",LDCKXVAPQFUIOI-ZFLDVXHKSA-H,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(cc1)N=Nc2ccc(N\N=C\3C(=O)c4ccc(NC(=O)Nc5ccc6C(=O)C(=N/Nc7ccc(cc7[S]([O-])(=O)=O)N=Nc8ccc(cc8)[S]([O-])(=O)=O)\C(=Cc6c5)[S]([O-])(=O)=O)cc4C=C3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O,-0.5694985454,0.0,1,G1,1373.094,-13.09720000000002,277.62300000000016,88.0,29.0,4.0,43.0,16.0,424.0,6.0,0.0,2.0,8.0,516.69,632.1711863402069,4.40054870144048e-06,4401.729736023965,1,7742,training
-A-5255,lithium dodecyl sulfate,"InChI=1S/C12H26O4S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1",YFVGRULMIQXYNE-UHFFFAOYSA-M,[Li+].CCCCCCCCCCCCO[S]([O-])(=O)=O,0.10896299,0.0,1,G1,272.336,0.3880999999999996,67.49320000000006,18.0,4.0,0.0,6.0,12.0,104.0,0.0,0.0,0.0,0.0,66.43,124.0023649277302,0.0,254.80302513413508,1,7742,training
-A-5256,sodium decyl sulfate,"InChI=1S/C10H22O4S.Na/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;/h2-10H2,1H3,(H,11,12,13);/q;+1/p-1",XZTJQQLJJCXOLP-UHFFFAOYSA-M,[Na+].CCCCCCCCCCO[S]([O-])(=O)=O,0.1029880533,0.0,1,G1,260.331,-0.3920999999999996,58.25920000000005,16.0,4.0,0.0,6.0,10.0,92.0,0.0,0.0,0.0,0.0,66.43,121.38831479571652,0.0,228.9735285398626,1,7742,training
-A-5257,"potassium [[N,N'-ethylenebis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']ferrate(1-)","InChI=1S/C10H16N2O8.Fe.K/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;+3;+1/p-4",ZXSCVYQKZLXHBR-UHFFFAOYSA-J,[K+].[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,-0.0920128034,0.0,1,G1,383.1550000000002,-10.408500000000007,52.90800000000002,22.0,10.0,0.0,12.0,11.0,119.0,0.0,0.0,0.0,0.0,167.0,178.88460577434824,-1.8049992523503188e-06,327.12281476499334,1,7742,training
-A-5258,2-[(9Z)-N-methyloctadec-9-enamido]acetic acid; 2-[bis(2-hydroxyethyl)amino]ethan-1-ol,"InChI=1S/C21H39NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;8-4-1-7(2-5-9)3-6-10/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);8-10H,1-6H2/b11-10-;",FUUGOUJDTGRGMR-GMFCBQQYSA-N,CCCCCCCC\C=C/CCCCCCCC(=O)N(C)CC(O)=O.OCCN(CCO)CCO,0.7757804054999999,0.0,1,G1,502.7370000000003,3.8322000000000025,142.42219999999998,35.0,6.0,4.0,8.0,23.0,208.0,0.0,0.0,0.0,0.0,121.54,213.56362067276467,0.0,487.79848796392514,1,7742,training
-A-5260,2-hydroxyacetic acid,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",AEMRFAOFKBGASW-UHFFFAOYSA-N,OCC(O)=O,0.5960163257,0.0,1,G1,76.051,-0.9367,14.7216,5.0,2.0,2.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,57.53,28.854182746661948,2.847378923087672,40.1577218810798,1,7742,training
-A-5261,"N,N-dimethylimidodicarbonimidic diamide hydrochloride","InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H",OETHQSJEHLVLGH-UHFFFAOYSA-N,[H+].[Cl-].CN(C)C(=N)N=C(N)N,0.257987497,0.0,1,G1,165.628,-4.127329999999999,38.33549999999999,10.0,1.0,3.0,6.0,0.0,60.0,0.0,0.0,0.0,0.0,91.49,67.49225754241803,-3.199999731000024e-07,141.417843933085,1,7742,training
-A-5263,potassium (Z)-N-methyl-N-(1-oxo-9-octadecenyl)aminoacetate,"InChI=1S/C21H39NO3.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1/b11-10-;",XNDDBWAGMIMDPB-GMFCBQQYSA-M,[K+].CCCCCCCC\C=C/CCCCCCCC(=O)N(C)CC([O-])=O,-0.1215920041,0.0,1,G1,391.63700000000017,1.2362000000000004,102.09600000000007,26.0,3.0,0.0,5.0,17.0,146.0,0.0,0.0,0.0,0.0,60.440000000000005,203.14816660142696,0.0,372.2676904772986,1,7742,training
-A-5264,propan-2-yl acetate,"InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3",JMMWKPVZQRWMSS-UHFFFAOYSA-N,CC(C)OC(C)=O,-0.5467680909,0.0339343582935238,4,G5,102.133,0.9579,26.901999999999987,7.0,2.0,0.0,2.0,1.0,42.0,0.0,0.0,0.0,0.0,26.3,43.47408681496663,3.126006652390634,66.48040587771368,1,7742,training
-A-5265,2-[(acetyloxy)methyl]prop-2-en-1-yl acetate,"InChI=1S/C8H12O4/c1-6(4-11-7(2)9)5-12-8(3)10/h1,4-5H2,2-3H3",FKAKGSJLTBVQOP-UHFFFAOYSA-N,CC(=O)OCC(=C)COC(C)=O,-0.7796166704,0.0,1,G1,172.18,0.6688000000000001,42.40600000000002,12.0,4.0,0.0,4.0,4.0,68.0,0.0,0.0,0.0,0.0,52.6,71.15437745552285,3.467235170058121,175.23454122869498,1,7742,training
-A-5266,"O,O-bis(2-methylphenyl) hydrogen dithiophosphate","InChI=1S/C14H15O2PS2/c1-11-7-3-5-9-13(11)15-17(18,19)16-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H,18,19)",DFVPPGZSXADRCW-UHFFFAOYSA-N,Cc1ccccc1O[P](S)(=S)Oc2ccccc2C,-1.0605299646,0.0,1,G1,310.38000000000005,4.915540000000004,86.88500000000003,19.0,3.0,1.0,5.0,4.0,100.0,2.0,0.0,0.0,2.0,18.46,123.64238114497395,2.1799394443598064,576.8479587106418,1,7742,training
-A-5268,"Ethanesulfonic acid, 2-(methylamino)-, N-coco acyl derivs., sodium salts","InChI=1S/C3H9NO3S.Na/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);/q;+1/p-1",KKDONKAYVYTWGY-UHFFFAOYSA-M,[Na+].CNCC[S]([O-])(=O)=O,0.1906881396,1.4845166623219983,3,G4,161.158,-4.244999999999997,28.490899999999996,9.0,4.0,1.0,6.0,3.0,50.0,0.0,0.0,0.0,0.0,69.22999999999999,77.06103307298336,0.0,143.1368500605771,1,7742,training
-A-5273,"disodium 1-amino-9,10-dioxo-4-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2",KUIXZSYWBHSYCN-UHFFFAOYSA-L,[Na+].[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(c4)[S](=O)(=O)CCO[S]([O-])(=O)=O)cc1[S]([O-])(=O)=O,-0.4545358261,0.0,1,G1,626.5540000000003,-5.049599999999993,129.55129999999997,40.0,13.0,2.0,18.0,8.0,200.0,3.0,0.0,1.0,4.0,229.95999999999995,273.2443446692472,2.8016639612388542e-06,1843.3371799457016,1,7742,training
-A-5276,[4-(aminomethyl)phenyl]methanamine,"InChI=1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2",ISKQADXMHQSTHK-UHFFFAOYSA-N,NCc1ccc(CN)cc1,1.1750718055,0.0,1,G1,136.198,0.6039999999999998,42.224800000000016,10.0,2.0,2.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,52.04,60.841068742315606,2.7972512629697874,167.91749419417292,1,7742,training
-A-5278,"disodium 2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonate","InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2",FZUOVNMHEAPVBW-UHFFFAOYSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1cc2ccc(nc2c(c1)[S]([O-])(=O)=O)C3C(=O)c4ccccc4C3=O,-0.3778369537,0.0,1,G1,477.3830000000002,-4.786199999999996,95.51340000000002,31.0,9.0,0.0,13.0,3.0,148.0,3.0,0.0,1.0,4.0,161.42999999999998,220.885920493496,1.7066657458671803e-06,1417.6612182722208,1,7742,training
-A-5279,ammonium 4-(acetoacetylamino)-5-methoxy-2-methylbenzenesulfonate,"InChI=1S/C12H15NO6S.H3N/c1-7-4-9(13-12(15)5-8(2)14)10(19-3)6-11(7)20(16,17)18;/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18);1H3",ZPDRZMNAFLBUOA-UHFFFAOYSA-N,[NH4+].COc1cc(c(C)cc1NC(=O)CC(C)=O)[S]([O-])(=O)=O,-0.2018762227,0.0,1,G1,318.351,1.2015199999999997,75.60670000000002,21.0,6.0,2.0,9.0,5.0,118.0,1.0,0.0,0.0,1.0,149.1,122.3718937930663,3.999997384001793e-06,653.9566519941801,1,7742,training
-A-5280,"tetrasodium 5-[(E)-2-{2,4-dihydroxy-5-[(E)-2-{4-[(4-nitro-2-sulfonatophenyl)amino]phenyl}diazen-1-yl]phenyl}diazen-1-yl]-4-hydroxy-3-[(E)-2-{4-[(4-nitro-2-sulfonatophenyl)amino]phenyl}diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C40H28N10O19S4.4Na/c51-33-19-34(52)31(18-30(33)45-43-23-5-1-21(2-6-23)41-28-11-9-25(49(54)55)15-35(28)71(61,62)63)46-47-32-17-27(70(58,59)60)13-20-14-37(73(67,68)69)39(40(53)38(20)32)48-44-24-7-3-22(4-8-24)42-29-12-10-26(50(56)57)16-36(29)72(64,65)66;;;;/h1-19,41-42,51-53H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;/q;4*+1/p-4",YEYRLCHTGWGSQF-UHFFFAOYSA-J,[Na+].[Na+].[Na+].[Na+].Oc1cc(O)c(cc1N=Nc2ccc(Nc3ccc(cc3[S]([O-])(=O)=O)[N+]([O-])=O)cc2)N=Nc4cc(cc5cc(c(N=Nc6ccc(Nc7ccc(cc7[S]([O-])(=O)=O)[N+]([O-])=O)cc6)c(O)c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-0.7667514499,0.0,1,G1,1168.9109999999998,-3.8612000000000006,245.40739999999985,77.0,27.0,5.0,37.0,16.0,376.0,7.0,0.0,0.0,7.0,473.99,521.6953918148332,3.900618361964849e-06,4032.5571398453935,1,7742,training
-A-5281,disodium 8-(phenylamino)-5-[(E)-2-{4-[(E)-2-(3-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1-sulfonate,"InChI=1S/C32H23N5O6S2.2Na/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2",XPRMZBUQQMPKCR-UHFFFAOYSA-L,[Na+].[Na+].[O-][S](=O)(=O)c1cccc(c1)N=Nc2ccc(N=Nc3ccc(Nc4ccccc4)c5c3cccc5[S]([O-])(=O)=O)c6ccccc26,-0.5325397259,0.0,1,G1,681.6630000000002,2.383600000000003,168.3410999999997,47.0,11.0,1.0,15.0,8.0,224.0,6.0,0.0,0.0,6.0,175.86999999999998,314.4935039392507,2.49999668079626e-06,2373.807323323937,1,7742,training
-A-5282,bis(3-aminopropyl)(dodecyl)amine,"InChI=1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2-20H2,1H3",NYNKJVPRTLBJNQ-UHFFFAOYSA-N,CCCCCCCCCCCCN(CCCN)CCCN,-0.1977113735,0.0,1,G1,299.547,3.906900000000001,95.62680000000007,21.0,3.0,2.0,3.0,17.0,128.0,0.0,0.0,0.0,0.0,55.28,133.38288203680074,3.351524615685361,177.30225214572337,1,7742,training
-A-5284,"sodium 1,4-bis[(8-methylnonyl)oxy]-1,4-dioxobutane-2-sulfonate","InChI=1S/C24H46O7S.Na/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);/q;+1/p-1",XXIOSJPZBMCGGL-UHFFFAOYSA-M,[Na+].CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)[S]([O-])(=O)=O,-0.4691061177,0.0,1,G1,500.6740000000004,2.373900000000001,125.1002000000001,33.0,7.0,0.0,9.0,20.0,190.0,0.0,0.0,0.0,0.0,109.8,223.7250899508055,0.0,605.9339896508171,1,7742,training
-A-5290,(methoxymethyl)(triphenyl)phosphonium chloride,"InChI=1S/C20H20OP.ClH/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1",SJFNDMHZXCUXSA-UHFFFAOYSA-M,[Cl-].COC[P+](c1ccccc1)(c2ccccc2)c3ccccc3,0.5063442706,0.0,1,G1,342.8060000000001,0.5884000000000025,97.02400000000004,23.0,1.0,0.0,3.0,5.0,118.0,3.0,0.0,0.0,3.0,9.23,144.62669470284365,1.919998745600848e-06,604.8170800483135,1,7742,training
-A-5295,tetraamminepalladium(2+) diacetate,"InChI=1S/2C2H4O2.4H3N.Pd/c2*1-2(3)4;;;;;/h2*1H3,(H,3,4);4*1H3;/q;;;;;;+2/p-2",WSHXNSFLJBJEGA-UHFFFAOYSA-L,N.N.N.N.[Pd++].CC([O-])=O.CC([O-])=O,0.5414259625,0.0,1,G1,292.632,-1.842099999999999,41.450400000000016,13.0,8.0,4.0,9.0,0.0,88.0,0.0,0.0,0.0,0.0,220.26,91.07368796988617,-7.999999970370371e-09,82.14481635314195,1,7742,training
-A-5299,3-hydroxy-2-(hydroxymethyl)-2-methylpropanal,"InChI=1S/C5H10O3/c1-5(2-6,3-7)4-8/h2,7-8H,3-4H2,1H3",CBIFNLUPCWCNQT-UHFFFAOYSA-N,CC(CO)(CO)C=O,0.9289333763,0.0,1,G1,118.132,-0.8238000000000003,28.34259999999999,8.0,3.0,2.0,3.0,3.0,48.0,0.0,0.0,0.0,0.0,57.53,47.94900908985177,3.763089869319169,75.74296763342026,1,7742,training
-A-5300,(2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine; tris(2-aminoethyl)amine,"InChI=1S/2C6H18N4/c7-1-4-10(5-2-8)6-3-9;7-1-3-9-5-6-10-4-2-8/h1-9H2;9-10H,1-8H2",KOJAIESBSPUXIB-UHFFFAOYSA-N,NCCNCCNCCN.NCCN(CCN)CCN,0.5339097655,0.0,1,G1,292.47600000000006,-3.7525,87.45140000000004,20.0,8.0,7.0,8.0,13.0,124.0,0.0,0.0,0.0,0.0,157.4,123.31845696220452,0.0,136.12808598511452,1,7742,training
-A-5301,(2-aminoethyl)[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amine; bis(2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine,"InChI=1S/2C8H23N5/c9-1-4-12-5-8-13(6-2-10)7-3-11;9-1-3-11-5-7-13-8-6-12-4-2-10/h12H,1-11H2;11-13H,1-10H2",FQBUBHQWFYTJPE-UHFFFAOYSA-N,NCCNCCNCCNCCN.NCCNCCN(CCN)CCN,0.4218033311999999,0.0,1,G1,378.61400000000026,-4.573300000000009,113.19080000000004,26.0,10.0,9.0,10.0,19.0,160.0,0.0,0.0,0.0,0.0,181.46,159.87794978700703,0.0,217.0760017014174,1,7742,training
-A-5303,(3-aminopropyl)dimethylamine,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",IUNMPGNGSSIWFP-UHFFFAOYSA-N,CN(C)CCCN,0.9906298514,0.0,1,G1,102.181,-0.1032,32.225399999999986,7.0,2.0,1.0,2.0,3.0,44.0,0.0,0.0,0.0,0.0,29.26,45.29874385263207,2.6782577431647265,35.06139398862029,1,7742,training
-A-5305,"(5-ethyl-1,3-dioxan-5-yl)methanol","InChI=1S/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3",BGFBWRWYROQISE-UHFFFAOYSA-N,CCC1(CO)COCOC1,0.8350942171,0.0,1,G1,146.18599999999998,0.3794,36.5808,10.0,3.0,1.0,3.0,2.0,60.0,0.0,1.0,1.0,1.0,38.69,60.94439677188973,2.440656547002161,91.02434166397532,1,7742,training
-A-5307,"9,9-dimethyldecanoic acid","InChI=1S/C12H24O2/c1-12(2,3)10-8-6-4-5-7-9-11(13)14/h4-10H2,1-3H3,(H,13,14)",FZUWYUIYVKESIP-UHFFFAOYSA-N,CC(C)(C)CCCCCCCC(O)=O,-2.1113969493,0.28542205745,2,G3,200.322,3.847800000000002,59.40980000000005,14.0,1.0,1.0,2.0,7.0,84.0,0.0,0.0,0.0,0.0,37.3,87.70937013843205,3.107081839800282,156.19488940668188,1,7742,training
-A-5308,"1,3-dimethyltetrahydropyrimidin-2(1H)-one","InChI=1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3",GUVUOGQBMYCBQP-UHFFFAOYSA-N,CN1CCCN(C)C1=O,0.8921966739,0.0,1,G1,128.175,0.3736999999999999,35.273,9.0,1.0,0.0,3.0,0.0,52.0,0.0,1.0,1.0,1.0,23.55,55.23931988673386,2.515222059861384,112.22626787690945,1,7742,training
-A-5311,"1,4-dimethylpiperazine","InChI=1S/C6H14N2/c1-7-3-5-8(2)6-4-7/h3-6H2,1-2H3",RXYPXQSKLGGKOL-UHFFFAOYSA-N,CN1CCN(C)CC1,0.9423643206,0.0,1,G1,114.192,-0.1364,34.99399999999999,8.0,2.0,0.0,2.0,0.0,48.0,0.0,1.0,1.0,1.0,6.48,51.0777977866901,2.1923771580194718,54.92878689342032,1,7742,training
-A-5312,1-ethoxy-2-(2-methoxyethoxy)ethane,"InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3",CNJRPYFBORAQAU-UHFFFAOYSA-N,CCOCCOCCOC,0.8291459354999999,0.0,1,G1,148.202,0.6859,39.188,10.0,3.0,0.0,3.0,7.0,62.0,0.0,0.0,0.0,0.0,27.69,62.26953940272983,2.6476048489438337,48.81290899230693,1,7742,training
-A-5313,1-ethylpyrrolidin-2-one,"InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3",ZFPGARUNNKGOBB-UHFFFAOYSA-N,CCN1CCCC1=O,0.9463070612,0.0,1,G1,113.16,0.6287,31.487999999999985,8.0,1.0,0.0,2.0,1.0,46.0,0.0,1.0,1.0,1.0,20.31,49.479486216530496,2.4190211646668525,100.70165766734146,1,7742,training
-A-5314,1-hydroxypropan-2-yl prop-2-enoate 2-hydroxypropyl prop-2-enoate,"InChI=1S/C6H10O3/c1-2-6(8)9-5-3-4-7/h2,7H,1,3-5H2",QZPSOSOOLFHYRR-UHFFFAOYSA-N,OCCCOC(=O)C=C,0.8855791863,0.0,1,G1,130.14299999999997,0.0979999999999998,32.85879999999999,9.0,3.0,1.0,3.0,4.0,52.0,0.0,0.0,0.0,0.0,46.53,53.943659649374986,3.0655033793880806,98.4760951781588,1,7742,training
-A-5316,1-{bis[3-(dimethylamino)propyl]amino}propan-2-ol,"InChI=1S/C13H31N3O/c1-13(17)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13,17H,6-12H2,1-5H3",NWDRKFORNVPWLY-UHFFFAOYSA-N,CC(O)CN(CCCN(C)C)CCCN(C)C,0.6101059749000001,0.0,1,G1,245.41099999999997,0.572600000000002,74.46280000000006,17.0,4.0,1.0,4.0,10.0,104.0,0.0,0.0,0.0,0.0,29.950000000000003,107.19229116339496,3.793473366868185,158.04750997411435,1,7742,training
-A-5317,"2,2'-oxydiethanamine",InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,GXVUZYLYWKWJIM-UHFFFAOYSA-N,NCCOCCN,0.9823282162,0.0,1,G1,104.153,-1.0795999999999994,28.9278,7.0,3.0,2.0,3.0,4.0,44.0,0.0,0.0,0.0,0.0,61.27,43.62740399455168,2.447472887876344,28.870765403276856,1,7742,training
-A-5318,"2,5,8,11,14-pentaoxapentadecane","InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",ZUHZGEOKBKGPSW-UHFFFAOYSA-N,COCCOCCOCCOCCOC,0.6530976581,0.0,1,G1,222.28099999999995,0.3290000000000008,56.20900000000005,15.0,5.0,0.0,5.0,12.0,92.0,0.0,0.0,0.0,0.0,46.150000000000006,91.5914562049334,2.8079257388805243,97.98587018248573,1,7742,training
-A-5319,"2,5,8,11-tetraoxadodecane","InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",YFNKIDBQEZZDLK-UHFFFAOYSA-N,COCCOCCOCCOC,0.7490240663,0.0,1,G1,178.22799999999998,0.3124,45.39000000000002,12.0,4.0,0.0,4.0,9.0,74.0,0.0,0.0,0.0,0.0,36.92,73.74802674663331,2.72724281291869,67.45811190640111,1,7742,training
-A-5323,2-hydroxyethan-1-aminium 2-sulfanylacetate,"InChI=1S/C2H7NO.C2H4O2S/c3-1-2-4;3-2(4)1-5/h4H,1-3H2;5H,1H2,(H,3,4)",XTJCJAPNPGGFED-UHFFFAOYSA-N,NCCO.OC(=O)CS,0.8147327303,0.0,1,G1,153.203,-1.0618,37.62900000000001,9.0,4.0,4.0,5.0,2.0,56.0,0.0,0.0,0.0,0.0,83.55000000000001,59.08485548939883,0.0,66.83308753677898,1,7742,training
-A-5324,2-methylpentanedioic acid,"InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",AQYCMVICBNBXNA-UHFFFAOYSA-N,CC(CCC(O)=O)C(O)=O,0.8352249534999999,0.0,1,G1,146.142,0.5719,33.66959999999999,10.0,2.0,2.0,4.0,4.0,58.0,0.0,0.0,0.0,0.0,74.6,58.47547330429214,3.4907296603908136,140.68324254705823,1,7742,training
-A-5325,2-oxobutanedioic acid,"InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)",KHPXUQMNIQBQEV-UHFFFAOYSA-N,OC(=O)CC(=O)C(O)=O,0.8791925338,0.0,1,G1,132.071,-0.8851999999999998,24.895599999999995,9.0,3.0,2.0,5.0,3.0,50.0,0.0,0.0,0.0,0.0,91.67,49.90711117554269,3.788427600543414,158.34093004940027,1,7742,training
-A-5326,"3-(2,3-dihydroxypropoxy)propane-1,2-diol","InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2",GPLRAVKSCUXZTP-UHFFFAOYSA-N,OCC(O)COCC(O)CO,0.7794395395,0.0,1,G1,166.173,-2.290599999999999,37.0042,11.0,5.0,4.0,5.0,6.0,68.0,0.0,0.0,0.0,0.0,90.15,64.8544418381035,3.1273714619787736,77.04182793626707,1,7742,training
-A-5329,"3-aminopropane-1,2-diol","InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2",KQIGMPWTAHJUMN-UHFFFAOYSA-N,NCC(O)CO,1.0404339534,0.0,1,G1,91.11,-1.7017,22.146999999999995,6.0,3.0,3.0,3.0,2.0,38.0,0.0,0.0,0.0,0.0,66.48,36.39749345802751,2.7541847860376616,27.97416845103709,1,7742,training
-A-5332,3-oxobutanamide,"InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)",GCPWJFKTWGFEHH-UHFFFAOYSA-N,CC(=O)CC(N)=O,0.9952273665,0.0,1,G1,101.105,-0.5492000000000001,24.4924,7.0,2.0,1.0,3.0,2.0,40.0,0.0,0.0,0.0,0.0,60.16,41.49701226811961,3.318019590380522,85.86291712607164,1,7742,training
-A-5333,"4-(hydroxymethyl)-1,3-dioxolan-2-one","InChI=1S/C4H6O4/c5-1-3-2-7-4(6)8-3/h3,5H,1-2H2",JFMGYULNQJPJCY-UHFFFAOYSA-N,OCC1COC(=O)O1,0.9277942328,0.0,1,G1,118.088,-0.4859,23.306799999999992,8.0,4.0,1.0,4.0,1.0,46.0,0.0,1.0,1.0,1.0,55.760000000000005,46.01109252874368,2.321094352378952,100.2114326716684,1,7742,training
-A-5334,4-acetylmorpholine,"InChI=1S/C6H11NO2/c1-6(8)7-2-4-9-5-3-7/h2-5H2,1H3",KYWXRBNOYGGPIZ-UHFFFAOYSA-N,CC(=O)N1CCOCC1,0.8888753261,0.0,1,G1,129.159,-0.1349,33.07299999999999,9.0,2.0,0.0,3.0,0.0,52.0,0.0,1.0,1.0,1.0,29.540000000000003,54.593031446037365,2.312191533568197,107.62548782626678,1,7742,training
-A-5335,"Glycerol, ethoxylated","InChI=1S/C9H20O6/c10-1-4-13-7-9(15-6-3-12)8-14-5-2-11/h9-12H,1-8H2",UCYLROVJSUACAD-UHFFFAOYSA-N,OCCOCC(COCCO)OCCO,0.6492617384,0.0,1,G1,224.253,-1.6182999999999987,52.63540000000004,15.0,6.0,3.0,6.0,11.0,92.0,0.0,0.0,0.0,0.0,88.38000000000001,89.3821248881111,3.5319246743473034,111.17019673443296,1,7742,training
-A-5337,"N,N-dimethyl-3-oxobutanamide","InChI=1S/C6H11NO2/c1-5(8)4-6(9)7(2)3/h4H2,1-3H3",YPEWWOUWRRQBAX-UHFFFAOYSA-N,CN(C)C(=O)CC(C)=O,0.8888753261,0.0,1,G1,129.159,0.0536999999999998,33.99199999999999,9.0,2.0,0.0,3.0,2.0,52.0,0.0,0.0,0.0,0.0,37.38,54.64683947010349,3.644485679110159,129.01955000865388,1,7742,training
-A-5338,N-[3-(dimethylamino)propyl]formamide,"InChI=1S/C6H14N2O/c1-8(2)5-3-4-7-6-9/h6H,3-5H2,1-2H3,(H,7,9)",WFBDWTZOYPUBQZ-UHFFFAOYSA-N,CN(C)CCCNC=O,0.8854190372,0.0,1,G1,130.191,-0.3159,37.2377,9.0,2.0,1.0,3.0,5.0,54.0,0.0,0.0,0.0,0.0,32.34,56.03517955366777,2.8228974107357767,73.45811190640113,1,7742,training
-A-5342,ammonium 2-sulfanylacetate,"InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3",ZZTCCAPMZLDHFM-UHFFFAOYSA-N,[NH4+].[O-]C(=O)CS,0.96197626,0.0,1,G1,109.15000000000002,-0.9577000000000004,24.844800000000003,6.0,3.0,2.0,4.0,1.0,38.0,0.0,0.0,0.0,0.0,76.63,41.35076602181428,0.0,46.81274391313339,1,7742,training
-A-5344,bis(2-[bis(2-hydroxyethyl)amino]ethan-1-ol); dodecanedioic acid,"InChI=1S/C12H22O4.2C6H15NO3/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;2*8-4-1-7(2-5-9)3-6-10/h1-10H2,(H,13,14)(H,15,16);2*8-10H,1-6H2",ONJCEWDYMQEPNH-UHFFFAOYSA-N,OCCN(CCO)CCO.OCCN(CCO)CCO.OC(=O)CCCCCCCCCCC(O)=O,0.2768038328,0.0,1,G1,528.6840000000007,-0.4127999999999917,136.8364,36.0,10.0,8.0,12.0,23.0,218.0,0.0,0.0,0.0,0.0,202.46,215.3411635240724,-4.759615265867134e-07,390.0838416637501,1,7742,training
-A-5345,bis(3-aminopropyl)(methyl)amine,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",KMBPCQSCMCEPMU-UHFFFAOYSA-N,CN(CCCN)CCCN,0.8378838589000001,0.0,1,G1,145.25,-0.3841999999999987,44.8398,10.0,3.0,2.0,3.0,6.0,62.0,0.0,0.0,0.0,0.0,55.28,63.36851877843799,2.998419094375296,57.87155901826856,1,7742,training
-A-5349,carbonic acid - 2-aminoethanol (1:2),"InChI=1S/2C2H7NO.CH2O3/c2*3-1-2-4;2-1(3)4/h2*4H,1-3H2;(H2,2,3,4)",KCNRUFVEYNBDQY-UHFFFAOYSA-N,NCCO.NCCO.OC(O)=O,0.7347292364,0.0,1,G1,184.192,-1.9027999999999987,42.934,12.0,5.0,6.0,7.0,2.0,76.0,0.0,0.0,0.0,0.0,150.03,70.22892029532768,-1.0124999946562503e-07,68.2388309575275,1,7742,training
-A-5350,dicaesium(1+) ion sulfate,"InChI=1S/2Cs.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2",FLJPGEWQYJVDPF-UHFFFAOYSA-L,[Cs+].[Cs+].[O-][S]([O-])(=O)=O,0.4414438192,0.0,1,G1,361.8730000000001,-7.329999999999999,10.4746,7.0,4.0,0.0,7.0,0.0,32.0,0.0,0.0,0.0,0.0,80.25999999999999,159.61576084171884,-7.999999835000003e-08,92.8582023226588,1,7742,training
-A-5351,dipotassium adipate,"InChI=1S/C6H10O4.K/c7-5(8)3-1-2-4-6(9)10;/h1-4H2,(H,7,8)(H,9,10);/q;+1",WXRGTYANXHSUOX-UHFFFAOYSA-N,[K+].OC(=O)CCCCC(O)=O,0.7322652276999999,0.0,1,G1,185.24,-2.28,33.73959999999999,11.0,2.0,2.0,5.0,5.0,58.0,0.0,0.0,0.0,0.0,74.6,107.39803799965476,0.0,118.54397280068332,1,7742,training
-A-5352,disodium 3-[[ethyl[4-[[4-[(3-sulphonatophenyl)azo]-1-naphthyl]azo]phenyl]amino]methyl]benzenesulphonate,"InChI=1S/C31H27N5O6S2.2Na/c1-2-36(21-22-7-5-9-26(19-22)43(37,38)39)25-15-13-23(14-16-25)32-34-30-17-18-31(29-12-4-3-11-28(29)30)35-33-24-8-6-10-27(20-24)44(40,41)42;;/h3-20H,2,21H2,1H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2",GYGVRMLIQVFLPE-UHFFFAOYSA-L,[Na+].[Na+].CCN(Cc1cccc(c1)[S]([O-])(=O)=O)c2ccc(cc2)N=Nc3ccc(N=Nc4cccc(c4)[S]([O-])(=O)=O)c5ccccc35,0.1715437669999999,0.0,1,G1,673.6840000000003,1.513300000000004,164.27639999999968,46.0,11.0,0.0,15.0,10.0,224.0,5.0,0.0,0.0,5.0,167.07999999999998,311.1166372373008,2.8799957233066016e-06,2110.4466383536624,1,7742,training
-A-5353,disodium 6-amino-5-[(E)-2-(4-amino-2-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate,"InChI=1S/C16H14N4O7S2.2Na/c17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16;;/h1-7,18-20H,17H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2",IFEUYSFKZJGJAD-UHFFFAOYSA-L,[Na+].[Na+].Nc1ccc(NNC2=C3C(=O)C=C(C=C3C=CC2=N)[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O,0.3165863989999999,0.0,1,G1,482.40700000000015,-6.120729999999996,100.33889999999998,31.0,11.0,4.0,15.0,5.0,152.0,1.0,0.0,2.0,3.0,205.4,221.65144527694517,2.4024985247884297e-06,1296.9629452633908,1,7742,training
-A-5354,"ethane-1,2-diylbis(oxyethane-2,1-diyl) diacetate","InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3",OVOUKWFJRHALDD-UHFFFAOYSA-N,CC(=O)OCCOCCOCCOC(C)=O,0.6303241084000001,0.0,1,G1,234.248,0.1457999999999994,54.90400000000004,16.0,6.0,0.0,6.0,9.0,94.0,0.0,0.0,0.0,0.0,71.06,94.80095517551408,2.9847083013580864,181.48593526684053,1,7742,training
-A-5355,ethyl 4-oxopiperidine-1-carboxylate,"InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3",LUBGFMZTGFXIIN-UHFFFAOYSA-N,CCOC(=O)N1CCC(=O)CC1,0.7665063868,0.0,1,G1,171.19599999999997,0.8078,42.83600000000002,12.0,3.0,0.0,4.0,1.0,68.0,0.0,1.0,1.0,1.0,46.61,71.48443777487435,2.3349440325942594,180.74199426319836,1,7742,training
-A-5359,nadide,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)",BAWFJGJZGIEFAR-UHFFFAOYSA-N,NC(=O)c1ccc[n+](c1)C2OC(CO[P]([O-])(=O)O[P](O)(=O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O,0.1782048937999999,0.0,1,G1,663.4300000000001,-3.647899999999995,137.15830000000005,44.0,18.0,7.0,23.0,11.0,240.0,3.0,2.0,2.0,5.0,321.09000000000003,245.9542116303212,1.1576280907235283,1628.6201084376485,1,7742,training
-A-5361,oxepan-2-one,InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2,PAPBSGBWRJIAAV-UHFFFAOYSA-N,O=C1CCCCCO1,0.9425469123,0.0,1,G1,114.144,1.1036,29.426999999999985,8.0,2.0,0.0,2.0,0.0,46.0,0.0,1.0,1.0,1.0,26.3,48.833197775834,2.26669651519302,78.52932501298082,1,7742,training
-A-5362,oxolan-2-one,InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,YEJRWHAVMIAJKC-UHFFFAOYSA-N,O=C1CCCO1,1.0650472922,0.0,1,G1,86.09,0.3234,20.192999999999994,6.0,2.0,0.0,2.0,0.0,34.0,0.0,1.0,1.0,1.0,26.3,36.10331354704079,2.3673518510178746,59.94833690207419,1,7742,training
-A-5363,piperidine,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",NQRYJNQNLNOLGT-UHFFFAOYSA-N,C1CCNCC1,1.0698153477,0.0,1,G1,85.15,0.7599,26.72069999999999,6.0,1.0,1.0,1.0,0.0,36.0,0.0,1.0,1.0,1.0,12.03,38.7430505154948,2.0,19.40990953421706,1,7742,training
-A-5365,potassium dibenzyl phosphate,"InChI=1S/C14H15O4P.K/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,15,16);/q;+1/p-1",MTTPUPNRZRSDDM-UHFFFAOYSA-M,[K+].[O-][P](=O)(OCc1ccccc1)OCc2ccccc2,0.499854127,0.0,1,G1,316.334,-0.1075999999999992,70.06850000000004,20.0,4.0,0.0,6.0,6.0,100.0,2.0,0.0,0.0,2.0,58.59,160.71188113540163,1.9999985042511503e-06,500.1150659922977,1,7742,training
-A-5367,prop-2-yn-1-ol,"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2",TVDSBUOJIPERQY-UHFFFAOYSA-N,OCC#C,1.2513159198,0.0,1,G1,56.064,-0.3881000000000001,15.9188,4.0,1.0,1.0,1.0,0.0,22.0,0.0,0.0,0.0,0.0,20.23,25.262594400678047,2.4330963097956344,33.03830640231605,1,7742,training
-A-5368,"propane-1,3-diol","InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",YPFDHNVEDLHUCE-UHFFFAOYSA-N,OCCCO,1.1186438786,0.0,1,G1,76.095,-0.6389,18.7886,5.0,2.0,2.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,40.46,31.057602761014792,2.19060968716425,12.36452797660028,1,7742,training
-A-5370,pyridin-3-ylmethanol,"InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2",MVQVNTPHUGQQHK-UHFFFAOYSA-N,OCc1cccnc1,0.9620638041,0.0,1,G1,109.128,0.5739,30.159799999999997,8.0,2.0,1.0,2.0,1.0,42.0,1.0,0.0,0.0,1.0,33.120000000000005,47.810226967036094,2.8320858350070908,149.87452390041133,1,7742,training
-A-5371,sodium 2-ethylhexanoate,"InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1",VYPDUQYOLCLEGS-UHFFFAOYSA-M,[Na+].CCCCC(CC)C([O-])=O,0.779379433,0.0,1,G1,166.196,-2.0432999999999977,38.313,11.0,2.0,0.0,3.0,5.0,60.0,0.0,0.0,0.0,0.0,40.13,90.66300130355756,0.0,104.26518047667868,1,7742,training
-A-5372,"sodium 3-[[4-amino-9,10-dihydro-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxo-1-anthryl]amino]-2,4,6-trimethylbenzenesulphonate","InChI=1S/C28H30N2O8S.Na/c1-15-13-16(2)28(39(33,34)35)17(3)25(15)30-20-14-21(38-12-11-37-10-9-36-4)24(29)23-22(20)26(31)18-7-5-6-8-19(18)27(23)32;/h5-8,13-14,30H,9-12,29H2,1-4H3,(H,33,34,35);/q;+1/p-1",JHAWQFNAZVTBHV-UHFFFAOYSA-M,[Na+].COCCOCCOc1cc(Nc2c(C)cc(C)c(c2C)[S]([O-])(=O)=O)c3C(=O)c4ccccc4C(=O)c3c1N,0.2391231023999999,0.0,1,G1,576.6030000000002,0.6629600000000034,144.2502999999999,40.0,10.0,2.0,12.0,10.0,206.0,3.0,0.0,1.0,4.0,157.07999999999998,254.7846499240435,4.409991174068786e-06,1587.8492688084057,1,7742,training
-A-5373,sodium 4-(ethoxycarbonyl)phenolate,"InChI=1S/C9H10O3.Na/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6,10H,2H2,1H3;/q;+1/p-1",QYNMSPKSYXPZHG-UHFFFAOYSA-M,[Na+].CCOC(=O)c1ccc([O-])cc1,0.7254773119,0.0,1,G1,188.158,-2.059099999999998,41.844500000000025,13.0,3.0,0.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,49.36,99.0089301671454,1.4399996082001118e-06,268.69323258709176,1,7742,training
-A-5374,"sodium O,O-diethyl dithiophosphate","InChI=1S/C4H11O2PS2.Na/c1-3-5-7(8,9)6-4-2;/h3-4H2,1-2H3,(H,8,9);/q;+1/p-1",ZKDDJTYSFCWVGS-UHFFFAOYSA-M,[Na+].CCO[P]([S-])(=S)OCC,0.6814775579000001,0.0,1,G1,208.22,-1.1652000000000002,44.90200000000002,10.0,4.0,0.0,6.0,4.0,56.0,0.0,0.0,0.0,0.0,18.46,94.67147658435104,0.0,111.82521876648651,1,7742,training
-A-5375,sodium bis(2-methylpropyl) sulfanidyl(sulfanylidene)phosphonite,"InChI=1S/C8H19O2PS2.Na/c1-7(2)5-9-11(12,13)10-6-8(3)4;/h7-8H,5-6H2,1-4H3,(H,12,13);/q;+1/p-1",FOYPFIDVYRCZKA-UHFFFAOYSA-M,[Na+].CC(C)CO[P]([S-])(=S)OCC(C)C,0.5778568301,0.0,1,G1,264.32800000000003,0.1069999999999993,63.23000000000005,14.0,4.0,0.0,6.0,6.0,80.0,0.0,0.0,0.0,0.0,18.46,120.13124504193746,0.0,172.18009270430096,1,7742,training
-A-5379,tert-butyl isobutyl ether,"InChI=1S/C8H18O/c1-7(2)6-9-8(3,4)5/h7H,6H2,1-5H3",UPOMCDPCTBJJDA-UHFFFAOYSA-N,CC(C)COC(C)(C)C,0.8852856245999999,0.0,1,G1,130.23099999999997,2.4575000000000005,40.543000000000006,9.0,1.0,0.0,1.0,2.0,56.0,0.0,0.0,0.0,0.0,9.23,58.40739105811268,3.2807108400137506,69.12704561867442,1,7742,training
-A-5380,tetramethylazanium 2-carboxybenzoate,"InChI=1S/C8H6O4.C4H12N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);1-4H3/q;+1/p-1",KQTFRASJMFIJPC-UHFFFAOYSA-M,C[N+](C)(C)C.OC(=O)c1ccccc1C([O-])=O,0.6211099353,0.0,1,G1,239.271,0.0707000000000006,61.68820000000004,17.0,3.0,1.0,5.0,2.0,94.0,1.0,0.0,0.0,1.0,77.43,100.50820382068412,4.373333156168897e-07,368.2118100829605,1,7742,training
-A-5383,zinc(2+) ion diphosphate,"InChI=1S/2H3O4P.Zn/c2*1-5(2,3)4;/h2*(H3,1,2,3,4);/q;;+2/p-6",MFXMOUUKFMDYLM-UHFFFAOYSA-H,[Zn++].[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O,0.5928981548,0.0,1,G1,255.33,-5.6517,15.213,11.0,8.0,0.0,11.0,0.0,64.0,0.0,0.0,0.0,0.0,172.5,74.12809197165328,-1.0666666581111113e-07,124.40154658752398,1,7742,training
-A-5385,"2,2,6,6-tetramethylpiperidin-4-ol","InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3",VDVUCLWJZJHFAV-UHFFFAOYSA-N,CC1(C)CC(O)CC(C)(C)N1,-0.1966099864,0.0,1,G1,157.257,1.2878999999999998,46.53450000000002,11.0,2.0,2.0,2.0,0.0,66.0,0.0,1.0,1.0,1.0,32.26,68.99705272527723,2.6627384947603896,135.6417228439527,1,7742,training
-A-5387,2-(propan-2-yloxy)ethan-1-ol,"InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3",HCGFUIQPSOCUHI-UHFFFAOYSA-N,CC(C)OCCO,-0.0176551044,0.4999775521999999,2,G3,104.149,0.4037,28.173799999999986,7.0,2.0,1.0,2.0,3.0,44.0,0.0,0.0,0.0,0.0,29.46,44.10679846711887,2.6782577431647265,35.06139398862029,1,7742,training
-A-5388,3-[(2-hydroxyethyl)amino]propanamide,"InChI=1S/C5H12N2O2/c6-5(9)1-2-7-3-4-8/h7-8H,1-4H2,(H2,6,9)",WRLAXUYIDLSRHV-UHFFFAOYSA-N,NC(=O)CCNCCO,-0.1211098882,0.0,1,G1,132.163,-1.5563,33.7669,9.0,3.0,3.0,4.0,5.0,54.0,0.0,0.0,0.0,0.0,75.35000000000001,54.04452821827651,2.8288681349096856,85.02718014856455,1,7742,training
-A-5389,"4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium acetate","InChI=1S/C27H33N2.C2H4O2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-2(3)4/h9-21H,5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1",ZACIFCVOARIOBT-UHFFFAOYSA-M,CCN(CC)c1ccc(cc1)[C+](c2ccccc2)c3ccc(cc3)N(CC)CC.CC([O-])=O,-0.6479880176,0.0,1,G1,444.61900000000026,5.154390000000005,137.67799999999994,33.0,4.0,0.0,4.0,9.0,174.0,3.0,0.0,0.0,3.0,46.61,199.0412091361635,8.900571929822342e-07,885.676745167351,1,7742,training
-A-5391,dimethyl methylphosphonate,"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3",VONWDASPFIQPDY-UHFFFAOYSA-N,CO[P](C)(=O)OC,-0.0936877841,0.49999389205,2,G3,124.07599999999998,1.1021,27.548499999999983,7.0,3.0,0.0,4.0,2.0,44.0,0.0,0.0,0.0,0.0,35.53,43.15916613198439,3.605378627989909,82.18080946738405,1,7742,training
-A-5397,dihydrogen tetrachloropalladiumdiuide,InChI=1S/4ClH.Pd/h4*1H;/q;;;;+2/p-2,RPYSFYBAYJBKCR-UHFFFAOYSA-L,[Cl-].[Cl-].[Cl-].[Cl-].[Pd++].[H+].[H+],-1.3983706153,0.0,1,G1,250.24800000000005,-11.761499999999998,2.224,5.0,0.0,0.0,5.0,0.0,40.0,0.0,0.0,0.0,0.0,0.0,72.72971379416396,-0.0,9.65148445440323,1,7742,training
-A-5398,palladium(2+) ion dinitrate,InChI=1S/2NO3.Pd/c2*2-1(3)4;/q2*-1;+2,GPNDARIEYHPYAY-UHFFFAOYSA-N,[Pd++].[O-][N+]([O-])=O.[O-][N+]([O-])=O,-1.3625352504,0.0,1,G1,230.428,-0.4807000000000001,20.722800000000003,9.0,6.0,0.0,9.0,0.0,56.0,0.0,0.0,0.0,0.0,132.4,61.96190230038126,-7.199999951999999e-08,69.05865002596163,1,7742,training
-A-5399,"tetrasodium 2-[(E)-2-{4-[(E)-2-{4-[(E)-2-[1-hydroxy-6-(phenylamino)-3-sulfonatonaphthalen-2-yl]diazen-1-yl]naphthalen-1-yl}diazen-1-yl]-6-sulfonatonaphthalen-1-yl}diazen-1-yl]benzene-1,4-disulfonate","InChI=1S/C42H29N7O13S4.4Na/c50-42-40(66(60,61)62)21-24-20-26(43-25-6-2-1-3-7-25)10-13-29(24)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52)53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59;;;;/h1-23,43,47H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b46-44?,48-45?,49-41-;;;;",WVAXYCNDKXJNGU-MNACUSLPSA-J,[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(c(c1)N=Nc2ccc(N=Nc3ccc(N\N=C4/C(=O)C(=Cc5cc(Nc6ccccc6)ccc45)[S]([O-])(=O)=O)c7ccccc37)c8cc(ccc28)[S]([O-])(=O)=O)[S]([O-])(=O)=O,-2.0236334836000003,0.0,1,G1,1055.9260000000002,-4.419300000000002,235.5871999999997,70.0,20.0,2.0,28.0,12.0,334.0,7.0,0.0,1.0,8.0,331.73,487.9758464724396,2.6644964515661628e-06,3810.3246681095984,1,7742,training
-A-5402,"N,N-bis(2-hydroxyethyl)undec-10-enamide","InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-10-15(19)16(11-13-17)12-14-18/h2,17-18H,1,3-14H2",NGENVFQAIKEQNS-UHFFFAOYSA-N,OCCN(CCO)C(=O)CCCCCCCCC=C,-2.7615135856,0.0,1,G1,271.4009999999999,2.1063999999999994,77.88460000000006,19.0,3.0,2.0,4.0,13.0,112.0,0.0,0.0,0.0,0.0,60.77,116.66866087183698,3.5186471419040246,225.4305763537524,1,7742,training
-A-5404,"1,5-dimethyl-1-vinylhex-4-en-1-yl formate","InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3",JZOCDHMHLGUPFI-UHFFFAOYSA-N,CC(C)=CCCC(C)(OC=O)C=C,-4.0405904263,0.0,1,G1,182.263,2.850500000000001,54.41600000000003,13.0,2.0,0.0,2.0,6.0,74.0,0.0,0.0,0.0,0.0,26.3,80.28453343697775,4.0417755855254685,202.13581850944652,1,7742,training
-A-5405,"N-(2-oxo-2,3-dihydropyrimidin-4-yl)benzamide","InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16)",XBDUZBHKKUFFRH-UHFFFAOYSA-N,O=C1NC(=CC=N1)NC(=O)c2ccccc2,-5.1596802151,0.0,1,G1,215.212,1.0222,59.25290000000002,16.0,3.0,2.0,5.0,2.0,80.0,2.0,0.0,0.0,2.0,74.85,91.1656417855462,2.1730283097791947,548.4110626918563,1,7742,training
-A-5408,(2Z)-4-{2-[2-(2-{[(2Z)-3-carboxyprop-2-enoyl]oxy}ethoxy)ethoxy]ethoxy}-4-oxobut-2-enoic acid,"InChI=1S/C14H18O10/c15-11(16)1-3-13(19)23-9-7-21-5-6-22-8-10-24-14(20)4-2-12(17)18/h1-4H,5-10H2,(H,15,16)(H,17,18)/b3-1-,4-2-",JWAZLOQEHBHDGM-CCAGOZQPSA-N,OC(=O)\C=C/C(=O)OCCOCCOCCOC(=O)\C=C/C(O)=O,0.1595325622,0.0,1,G1,346.288,-0.6123999999999994,77.10760000000003,24.0,8.0,2.0,10.0,13.0,134.0,0.0,0.0,0.0,0.0,145.66,136.79302927321157,3.3974299437697586,435.94683259970986,1,7742,training
-A-5410,"disodium 1,4-bis(4-phenylsulfonyloxybutan-2-ylimino)anthracene-9,10-diolate","InChI=1S/C34H34N2O8S2.2Na/c1-23(19-21-43-45(39,40)25-11-5-3-6-12-25)35-29-17-18-30(32-31(29)33(37)27-15-9-10-16-28(27)34(32)38)36-24(2)20-22-44-46(41,42)26-13-7-4-8-14-26;;/h3-18,23-24H,19-22H2,1-2H3,(H2,35,36,37,38);;/q;2*+1/p-2",LTFVYMXQNXRKJK-UHFFFAOYSA-L,[Na+].[Na+].CC(CCO[S](=O)(=O)c1ccccc1)[N-]c2ccc([N-]C(C)CCO[S](=O)(=O)c3ccccc3)c4C(=O)c5ccccc5C(=O)c24,-0.4376461111999999,0.0,1,G1,706.7500000000002,0.8486000000000073,173.10459999999955,48.0,8.0,0.0,14.0,14.0,240.0,4.0,0.0,1.0,5.0,149.07999999999998,325.3917385155563,3.1249947812591846e-06,1818.3479531490404,1,7742,training
-A-5412,sodium; chromium(+3) cation; 3-oxido-4-(1-oxido-8-sulfonatonaphthalen-2-yl)diazenylnaphthalene-1-sulfonate,"InChI=1S/C20H14N2O8S2.Cr.Na/c23-15-10-17(32(28,29)30)12-5-1-2-6-13(12)19(15)22-21-14-9-8-11-4-3-7-16(31(25,26)27)18(11)20(14)24;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/q;+3;+1/p-4",FZEAZTGOZSYASU-UHFFFAOYSA-J,[Na+].[Cr+3].[O-]c1cc(c2ccccc2c1N=Nc3ccc4cccc(c4c3[O-])[S]([O-])(=O)=O)[S]([O-])(=O)=O,-1.171951452,0.0,1,G1,545.4260000000003,-0.6346999999999992,106.8904,34.0,10.0,0.0,14.0,4.0,167.0,4.0,0.0,0.0,4.0,185.24,226.43125637269245,2.04166534016755e-06,1658.8144912981957,1,7742,training
-A-5416,"disodium (6Z)-4-amino-3-[4-[[4-(2,4-diaminophenyl)diazenylphenyl]carbamoyl]phenyl]diazenyl-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate","InChI=1S/C35H28N10O8S2.2Na/c36-21-8-15-27(26(37)18-21)43-40-25-13-11-22(12-14-25)39-35(47)19-6-9-24(10-7-19)42-44-32-28(54(48,49)50)16-20-17-29(55(51,52)53)33(34(46)30(20)31(32)38)45-41-23-4-2-1-3-5-23;;/h1-18,41H,36-38H2,(H,39,47)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b43-40?,44-42?,45-33+;;",GTPLMWARUUYSDH-OUXZIXCQSA-L,[Na+].[Na+].Nc1ccc(N=Nc2ccc(NC(=O)c3ccc(cc3)N=Nc4c(N)c5C(=O)C(=N/Nc6ccccc6)/C(=Cc5cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc2)c(N)c1,-1.3406827143,0.0,1,G1,824.7690000000002,-0.0210999999999937,202.77799999999988,57.0,17.0,5.0,22.0,10.0,278.0,5.0,0.0,1.0,6.0,312.46,369.0745824489427,3.599992115918139e-06,2713.1434871234583,1,7742,training
-A-5417,dicaesium oxalate,"InChI=1S/C2H2O4.2Ce/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/p-2",VMQRILJWEHBRPV-UHFFFAOYSA-L,[Ce].[Ce].[O-]C(=O)C([O-])=O,-4.8732958362,0.9730009953261188,4,G4,368.25000000000017,-3.5138000000000003,10.014,8.0,4.0,0.0,6.0,0.0,42.0,0.0,0.0,0.0,0.0,80.25999999999999,112.78121984343396,-1.249999955000002e-07,78.03910001730776,1,7742,training
-A-5423,"Heptanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol pentanoate","InChI=1S/C18H34O5/c1-4-7-9-10-12-17(21)23-15-18(6-3,13-19)14-22-16(20)11-8-5-2/h19H,4-15H2,1-3H3",CIPBJDPIFXKOLJ-UHFFFAOYSA-N,CCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCC,-5.982567027000001,0.0,1,G1,330.46500000000015,3.6221000000000014,90.01180000000006,23.0,5.0,1.0,5.0,14.0,136.0,0.0,0.0,0.0,0.0,72.83000000000001,140.28763538386923,4.205043878379994,323.37363448891284,1,7742,training
-A-5426,"diethyl cyclohexane-1,4-dicarboxylate","InChI=1S/C12H20O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2/h9-10H,3-8H2,1-2H3",KRJHRNUTLDTSKY-UHFFFAOYSA-N,CCOC(=O)C1CCC(CC1)C(=O)OCC,-2.2512731137,0.0,1,G1,228.28799999999995,1.919,58.71400000000004,16.0,4.0,0.0,4.0,4.0,92.0,0.0,1.0,1.0,1.0,52.60000000000001,96.2979177917643,2.331080355912676,215.40331533468296,1,7742,training
-A-5429,4-(3-Chloropropyl)morpholine,InChI=1S/C7H14ClNO/c8-2-1-3-9-4-6-10-7-5-9/h1-7H2,PIAZYBLGBSMNLX-UHFFFAOYSA-N,ClCCCN1CCOCC1,0.7860892979999999,0.0,1,G1,163.648,0.9475,42.59600000000002,10.0,2.0,0.0,3.0,3.0,60.0,0.0,1.0,1.0,1.0,12.47,67.09971768727188,2.0172372216570547,83.67529210449095,1,7742,training
-A-5431,yttrium trinitrate,InChI=1S/3NO3.Y/c3*2-1(3)4;/q3*-1;+3,BXJPTTGFESFXJU-UHFFFAOYSA-N,[Y+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O,0.5453241375,0.1691592876797338,4,G5,274.918,-0.7198000000000002,31.084200000000006,13.0,9.0,0.0,13.0,0.0,72.0,0.0,0.0,0.0,0.0,198.6,93.97337752235832,-4.4999999833333336e-08,112.40947885963234,1,7742,training
-A-5437,(2S)-2-amino-6-octanamidohexanoic acid,"InChI=1S/C14H28N2O3/c1-2-3-4-5-6-10-13(17)16-11-8-7-9-12(15)14(18)19/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1",DUZODDYGMSCYMJ-LBPRGKRZSA-N,CCCCCCCC(=O)NCCCC[C@H](N)C(O)=O,0.0575708237,0.0,1,G1,272.38899999999995,2.0453,75.84790000000005,19.0,3.0,3.0,5.0,12.0,112.0,0.0,0.0,0.0,0.0,92.42000000000002,115.4905293478898,3.314263618937177,257.07563168779507,1,7742,training
-A-5439,tetrasodium phosphonato phosphate,"InChI=1S/4Na.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4",FQENQNTWSFEDLI-UHFFFAOYSA-J,[Na+].[Na+].[Na+].[Na+].[O-][P]([O-])(=O)O[P]([O-])([O-])=O,-0.1942710493,0.2729943623481156,4,G5,265.90099999999995,-15.3236,16.298,13.0,7.0,0.0,13.0,2.0,56.0,0.0,0.0,0.0,0.0,135.61,163.41760899152186,-5.3333331191666756e-08,158.93156363813893,1,7742,training
-A-5442,Terbinafine hydrochloride,"InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;",BWMISRWJRUSYEX-SZKNIZGXSA-N,[H+].[Cl-].CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12,-1.7198600749,0.0150973927000001,2,G3,327.89900000000006,1.9938,97.76500000000009,23.0,1.0,0.0,2.0,4.0,122.0,2.0,0.0,0.0,2.0,3.24,147.8347785615182,2.644998787038073e-06,714.4266561781975,1,7742,training
-A-5443,"potassium sodium 2-{[4-({4-[(4-amino-9,10-dioxo-3-sulfonato-9,10-dihydroanthracen-1-yl)amino]cyclohexyl}amino)-6-fluoro-1,3,5-triazin-2-yl]amino}benzene-1,4-disulfonate","InChI=1S/C29H26FN7O11S3.K.Na/c30-27-35-28(37-29(36-27)34-18-11-15(49(40,41)42)9-10-20(18)50(43,44)45)33-14-7-5-13(6-8-14)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-3-1-2-4-17(16)26(23)39;;/h1-4,9-14,32H,5-8,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37);;/q;2*+1/p-3",GAMLGDIDSXFYEU-UHFFFAOYSA-K,[Na+].[K+].Nc1c(cc(NC2CCC(CC2)Nc3nc(F)nc(Nc4cc(ccc4[S]([O-])(=O)=O)[S]([O-])(=O)=O)n3)c5C(=O)c6ccccc6C(=O)c15)[S]([O-])(=O)=O,-0.7569465698000001,0.0,1,G1,822.8280000000001,-4.332599999999991,170.8500999999998,53.0,18.0,4.0,24.0,9.0,268.0,4.0,1.0,2.0,6.0,306.52,365.8694334876898,3.1359940568248527e-06,2487.6191409765934,1,7742,training
-A-5446,sodium; 5-chloro-3-[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl-2-oxidobenzenesulfonate; chromium(+3) cation,"InChI=1S/C16H13ClN4O8S2.Cr.Na/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;/h2-7,22-23H,1H3,(H,24,25,26)(H,27,28,29);;/q;+3;+1/p-4",HQBKGOCRCWUTTD-UHFFFAOYSA-J,[Na+].[Cr+3].Cc1nn(c([O-])c1N=Nc2cc(Cl)cc(c2[O-])[S]([O-])(=O)=O)c3cccc(c3)[S]([O-])(=O)=O,-1.1331674849,0.0,1,G1,559.8410000000002,-1.7935799999999973,98.7474,33.0,12.0,0.0,17.0,5.0,167.0,3.0,0.0,0.0,3.0,203.06,225.4004633135252,2.7224981617294044e-06,1444.9203060334364,1,7742,training
-A-5450,2-[(Z)-octadec-9-enoxy]ethanol,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-",KWVPFECTOKLOBL-KTKRTIGZSA-N,CCCCCCCC\C=C/CCCCCCCCOCCO,-2.4949028287,0.0,1,G1,312.538,6.032800000000007,97.35680000000008,22.0,2.0,1.0,2.0,18.0,132.0,0.0,0.0,0.0,0.0,29.46,138.89132715088377,3.020239290983713,213.75278369089588,1,7742,training
-A-5451,3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoic acid,"InChI=1S/C19H21N3O3/c1-19(2,3)13-10-12(8-9-17(23)24)11-16(18(13)25)22-20-14-6-4-5-7-15(14)21-22/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,24)",OYGYNUPKLMDVHM-UHFFFAOYSA-N,CC(C)(C)c1cc(CCC(O)=O)cc(n2nc3ccccc3n2)c1O,-5.53070544,0.0,1,G1,339.39500000000004,3.4408000000000025,95.18660000000006,25.0,5.0,2.0,6.0,4.0,130.0,3.0,0.0,0.0,3.0,88.24,145.2700812688204,2.1580375788803337,905.7275804087916,1,7742,training
-A-5456,"2,3-dihydroxypropyl 12-hydroxyoctadecanoate","InChI=1S/C21H42O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h19-20,22-24H,2-18H2,1H3",RVNAQNUKCZKJCP-UHFFFAOYSA-N,CCCCCCC(O)CCCCCCCCCCC(=O)OCC(O)CO,-3.3974324562,0.0,1,G1,374.562,4.115100000000004,104.98740000000006,26.0,5.0,3.0,5.0,19.0,156.0,0.0,0.0,0.0,0.0,86.99000000000001,159.6958619019004,3.247472256974576,308.7765620553887,1,7742,training
-A-5459,"2,2,4,4,6,8,8-heptamethylnonane","InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3",VCLJODPNBNEBKW-UHFFFAOYSA-N,CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,-3.3549684893,0.0,1,G1,226.44799999999995,5.911200000000006,75.70600000000007,16.0,0.0,0.0,0.0,4.0,98.0,0.0,0.0,0.0,0.0,0.0,104.21338274377864,4.258424922755684,197.0586500259616,1,7742,training
-A-5462,N-benzyl-2-acetamido-3-methoxypropanamide,"InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)",VPPJLAIAVCUEMN-UHFFFAOYSA-N,COCC(NC(C)=O)C(=O)NCc1ccccc1,-3.3984573794,0.0,1,G1,250.298,0.4539000000000007,67.76940000000003,18.0,3.0,2.0,5.0,6.0,98.0,1.0,0.0,0.0,1.0,67.42999999999999,106.52231171708374,2.481951907071221,392.48264694846,1,7742,training
-A-5464,1-(1-butoxypropan-2-yloxy)propan-2-ol,"InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3",CUVLMZNMSPJDON-UHFFFAOYSA-N,CCCCOCC(C)OCC(C)O,-0.6530596225,0.01342981125,2,G3,190.283,1.589,52.821800000000046,13.0,3.0,1.0,3.0,8.0,80.0,0.0,0.0,0.0,0.0,38.69,81.04505426860878,3.14756805789066,104.34298055646552,1,7742,training
-A-5465,Nonadecanoic acid,"InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)",ISYWECDDZWTKFF-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCC(O)=O,-3.775990335,0.0,1,G1,298.5109999999999,6.722600000000007,91.79880000000009,21.0,1.0,1.0,2.0,17.0,126.0,0.0,0.0,0.0,0.0,37.3,132.26396493920834,2.946230137734625,213.61189310154845,1,7742,training
-A-5468,2-Ethoxy-2-methylbutane,"InChI=1S/C7H16O/c1-5-7(3,4)8-6-2/h5-6H2,1-4H3",KFRVYYGHSPLXSZ-UHFFFAOYSA-N,CCOC(C)(C)CC,-1.4719350107,0.4955824946499999,2,G3,116.204,2.2115,35.99599999999999,8.0,1.0,0.0,1.0,3.0,50.0,0.0,0.0,0.0,0.0,9.23,52.04244894371607,3.373381552563661,57.4071655715584,1,7742,training
-A-5469,2-methyl-4-phenylpentan-1-ol,"InChI=1S/C12H18O/c1-10(9-13)8-11(2)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3",SXGYZCMGVZKIPJ-UHFFFAOYSA-N,CC(CO)CC(C)c1ccccc1,-2.3469160768,0.0,1,G1,178.275,2.808600000000001,55.72380000000005,13.0,1.0,1.0,1.0,4.0,72.0,1.0,0.0,0.0,1.0,20.23,80.41528955807264,2.534344075900792,230.1396094513844,1,7742,training
-A-5473,"1-amino-4-hydroxy-2-phenoxy-9,10-dihydroanthracene-9,10-dione","InChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2",MHXFWEJMQVIWDH-UHFFFAOYSA-N,Nc1c(Oc2ccccc2)cc(O)c3C(=O)c4ccccc4C(=O)c13,-4.2192268325,0.0,1,G1,331.32700000000006,3.5421000000000014,92.34220000000003,25.0,5.0,2.0,5.0,2.0,122.0,3.0,0.0,1.0,4.0,89.62,142.84035848569218,1.901562605441596,1025.3661890201752,1,7742,training
-A-5475,"16,23-dihydronaphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2'3'-i]carbazole-5,10,15,17,22,24-hexone","InChI=1S/C42H18N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16,43-44H",DCYIADGZPJOOFN-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)c3c4[nH]c5c6C(=O)c7ccccc7C(=O)c6c8[nH]c9c(ccc%10C(=O)c%11ccccc%11C(=O)c9%10)c8c5c4ccc13,-4.5096151077,0.0,1,G1,646.614,6.349400000000004,201.3813999999998,50.0,6.0,2.0,8.0,0.0,232.0,11.0,0.0,0.0,11.0,133.99999999999997,275.6355018791401,1.489526454675581,3545.3580792878506,1,7742,training
-A-5477,16-Nitroviolanthrone,InChI=1S/C34H15NO4/c36-33-21-7-3-1-5-16(21)18-9-12-23-28-19(10-13-24(33)29(18)28)20-11-14-25-30-26(15-27(35(38)39)31(23)32(20)30)17-6-2-4-8-22(17)34(25)37/h1-15H,LNNHYUOWYOSHPH-UHFFFAOYSA-N,[O-][N+](=O)c1cc2c3ccccc3C(=O)c4ccc5c6ccc7C(=O)c8ccccc8c9ccc(c6c79)c1c5c24,-4.3992383437,0.0,1,G1,501.4970000000003,7.854200000000001,159.24239999999983,39.0,4.0,0.0,5.0,1.0,180.0,9.0,0.0,0.0,9.0,77.28,217.818789056237,1.6724900427498102,2675.969295039558,1,7742,training
-A-5478,"4-[(4-ethoxyphenyl)amino]-N,N-dimethyl-3-nitrobenzene-1-sulfonamide","InChI=1S/C16H19N3O5S/c1-4-24-13-7-5-12(6-8-13)17-15-10-9-14(11-16(15)19(20)21)25(22,23)18(2)3/h5-11,17H,4H2,1-3H3",SIFKXZAVMBSRMB-UHFFFAOYSA-N,CCOc1ccc(Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)N(C)C)cc1,-4.2617516212,0.0,1,G1,365.4110000000001,2.987400000000002,94.86290000000002,25.0,6.0,1.0,9.0,7.0,134.0,2.0,0.0,0.0,2.0,101.78,145.78525848138057,2.36246829880792,863.8389676557084,1,7742,training
-A-5479,Calcoloid Olive r,"InChI=1S/C42H23N3O6/c46-37-23-15-7-9-17-25(23)39(48)33-31(37)29(43-41(50)21-11-3-1-4-12-21)19-27-28-20-30(44-42(51)22-13-5-2-6-14-22)32-34(36(28)45-35(27)33)40(49)26-18-10-8-16-24(26)38(32)47/h1-20,45H,(H,43,50)(H,44,51)",OXEFCDNMUKTKDV-UHFFFAOYSA-N,O=C(Nc1cc2c([nH]c3c2cc(NC(=O)c4ccccc4)c5C(=O)c6ccccc6C(=O)c35)c7C(=O)c8ccccc8C(=O)c17)c9ccccc9,-4.5222231174,0.0,1,G1,665.6610000000003,6.754900000000005,202.07109999999972,51.0,6.0,3.0,9.0,4.0,242.0,9.0,0.0,0.0,9.0,142.26999999999998,285.6434803393224,1.4502711896518743,2984.2073018005044,1,7742,training
-A-5480,"dibromopyranthrene-8,16-dione",InChI=1S/C30H12Br2O2/c31-22-10-9-16-21-12-14-5-7-18-25-20(15-3-1-2-4-17(15)29(18)33)11-13-6-8-19(26(21)24(13)23(14)25)30(34)27(16)28(22)32/h1-12H,HJICBVMRKHYRDH-UHFFFAOYSA-N,Brc1ccc2c3cc4ccc5C(=O)c6ccccc6c7cc8ccc(C(=O)c2c1Br)c3c8c4c57,-4.4504277175,0.0,1,G1,564.232,8.3178,150.48199999999989,34.0,2.0,0.0,4.0,0.0,158.0,8.0,0.0,0.0,8.0,34.14,208.2192440132848,1.7787764608372334,2286.0746052596114,1,7742,training
-A-5487,dodecyl prop-2-enoate,"InChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3",PBOSTUDLECTMNL-UHFFFAOYSA-N,CCCCCCCCCCCCOC(=O)C=C,-4.3809109776,0.0,1,G1,240.38699999999997,4.636500000000004,73.00000000000006,17.0,2.0,0.0,2.0,12.0,100.0,0.0,0.0,0.0,0.0,26.3,106.4339049267485,2.9835680853039475,187.36084112383597,1,7742,training
-A-5490,tetradecyl prop-2-enoate,"InChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-17(18)4-2/h4H,2-3,5-16H2,1H3",XZHNPVKXBNDGJD-UHFFFAOYSA-N,CCCCCCCCCCCCCCOC(=O)C=C,-4.428848848,0.0,1,G1,268.441,5.416700000000005,82.23400000000007,19.0,2.0,0.0,2.0,14.0,112.0,0.0,0.0,0.0,0.0,26.3,119.16378915554172,2.986899171275222,211.30760443279493,1,7742,training
-A-5491,"3-({3-carboxy-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbonyloxy}carbonyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid","InChI=1S/C9H2Cl6O3/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15/h1-2H",FLBJFXNAEMSXGL-UHFFFAOYSA-N,ClC1=C(Cl)C2(Cl)C3C(C(=O)OC3=O)C1(Cl)C2(Cl)Cl,-5.1712348525,1.1500802684999998,2,G2,370.83,3.1477000000000004,68.41600000000001,18.0,3.0,0.0,9.0,0.0,98.0,0.0,2.0,3.0,3.0,43.370000000000005,131.20787824111494,2.3675748433094816,498.4210625757215,1,7742,training
-A-5493,"2-{[2-(acetyloxy)ethyl]({4-[(E)-2-(2-chloro-4,6-dinitrophenyl)diazen-1-yl]-5-acetamido-2-methoxyphenyl})amino}ethyl acetate","InChI=1S/C23H25ClN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)",VRTQJBZLCYJJCI-UHFFFAOYSA-N,COc1cc(N=Nc2c(Cl)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c(NC(C)=O)cc1N(CCOC(C)=O)CCOC(C)=O,-5.4630997896,1.2925133259999997,2,G2,580.9380000000003,4.471400000000004,141.71349999999987,40.0,13.0,1.0,17.0,13.0,214.0,2.0,0.0,0.0,2.0,205.17,231.69375394275744,2.6110461340621867,1329.909927732078,1,7742,training
-A-5495,methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate,"InChI=1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3",PDDIXJQTRLVRCG-UHFFFAOYSA-N,COC(=O)c1sc(N)c(C#N)c1C,-4.9917376214,0.0,1,G1,196.231,1.2970000000000002,49.52290000000001,13.0,5.0,1.0,5.0,1.0,68.0,1.0,0.0,0.0,1.0,76.11,79.53907255552696,3.2783037590958006,389.5836695921066,1,7742,training
-A-5496,dimethyl octadecylphosphonate,"InChI=1S/C20H43O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21,22-2)23-3/h4-20H2,1-3H3",FPYLHOQPWCQAIJ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC[P](=O)(OC)OC,-5.529966163099999,0.0,1,G1,362.535,7.733800000000008,106.0375000000001,24.0,3.0,0.0,4.0,19.0,146.0,0.0,0.0,0.0,0.0,35.53,151.36318207672676,3.140120976585324,286.60854833479624,1,7742,training
-A-5497,(9Z)-N-(2-hydroxypropyl)octadec-9-enamide,"InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10-",UDZAXLGLNUMCRX-KHPPLWFESA-N,CCCCCCCC\C=C/CCCCCCCC(=O)NCC(C)O,-5.530921640800001,0.0,1,G1,339.564,5.520900000000006,104.14250000000008,24.0,2.0,2.0,3.0,17.0,142.0,0.0,0.0,0.0,0.0,49.33,149.8541083194253,3.1885347567297844,300.2138698754649,1,7742,training
-A-5498,aluminium(3+) ion bis(hydrogen phosphonatooxy)phosphinate,"InChI=1S/Al.H5O10P3/c;1-11(2,3)9-13(7,8)10-12(4,5)6/h;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q+3;/p-5",QPLNUHHRGZVCLQ-UHFFFAOYSA-I,[Al+3].[O-][P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])([O-])=O,-5.6688423383,0.5700699657073327,3,G4,279.894,-4.2354,30.743499999999997,14.0,10.0,0.0,14.0,4.0,80.0,0.0,0.0,0.0,0.0,184.97,88.09491314883873,0.0,277.3288004577694,1,7742,training
-A-5499,"2-hydroxy-1-{1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-1,3,3-trimethyl-2,3-dihydro-1H-inden-5-yl}-2-methylpropan-1-one","InChI=1S/C26H32O4/c1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)19-13-10-17(14-20(19)23)22(28)25(5,6)30/h8-14,29-30H,15H2,1-7H3",MRBZZNMTRWISRD-UHFFFAOYSA-N,CC(C)(O)C(=O)c1ccc(cc1)C2(C)CC(C)(C)c3cc(ccc23)C(=O)C(C)(C)O,-5.9372904598,0.0,1,G1,408.5380000000002,4.5811000000000055,118.23760000000009,30.0,4.0,2.0,4.0,5.0,160.0,2.0,0.0,1.0,3.0,74.6,178.5033674780638,2.05072823904524,1000.8096082280948,1,7742,training
-A-5500,"2-hydroxy-1-{3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-1,1,3-trimethyl-2,3-dihydro-1H-inden-5-yl}-2-methylpropan-1-one","InChI=1S/C26H32O4/c1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)20-14-17(10-13-19(20)23)22(28)25(5,6)30/h8-14,29-30H,15H2,1-7H3",AVZGRVCEWBPUNN-UHFFFAOYSA-N,CC(C)(O)C(=O)c1ccc(cc1)C2(C)CC(C)(C)c3ccc(cc23)C(=O)C(C)(C)O,-5.9638494884,0.0,1,G1,408.5380000000002,4.5811000000000055,118.23760000000009,30.0,4.0,2.0,4.0,5.0,160.0,2.0,0.0,1.0,3.0,74.6,178.50336747806384,2.094093121448675,1000.8096082280948,1,7742,training
-A-5505,"(6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene","InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+",JSNRRGGBADWTMC-NTCAYCPXSA-N,CC(C)=CCC\C(C)=C\CCC(=C)C=C,-6.3103895185,0.0,1,G1,204.35699999999997,5.201500000000005,70.99300000000004,15.0,0.0,0.0,0.0,7.0,84.0,0.0,0.0,0.0,0.0,0.0,95.09002850064503,3.7439889404496993,259.76289771739914,1,7742,training
-A-5506,"3-{[bis(2,6-dimethylphenoxy)phosphoryl]oxy}phenyl bis(2,6-dimethylphenyl) phosphate","InChI=1S/C38H40O8P2/c1-25-14-9-15-26(2)35(25)43-47(39,44-36-27(3)16-10-17-28(36)4)41-33-22-13-23-34(24-33)42-48(40,45-37-29(5)18-11-19-30(37)6)46-38-31(7)20-12-21-32(38)8/h9-24H,1-8H3",YOLFSLXHLNWPKG-UHFFFAOYSA-N,Cc1cccc(C)c1O[P](=O)(Oc2cccc(O[P](=O)(Oc3c(C)cccc3C)Oc4c(C)cccc4C)c2)Oc5c(C)cccc5C,-6.8367531336,0.0,1,G1,686.6780000000001,11.443759999999989,189.08699999999945,48.0,8.0,0.0,10.0,12.0,250.0,5.0,0.0,0.0,5.0,89.52000000000001,282.3598095849174,1.5198166074230528,1717.170863190802,1,7742,training
-A-5507,4-(4-butylcyclohexyl)cyclohexan-1-one,"InChI=1S/C16H28O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h13-15H,2-12H2,1H3",LDUYZTOYURUHIX-UHFFFAOYSA-N,CCCCC1CCC(CC1)C2CCC(=O)CC2,-6.3736456351,0.0,1,G1,236.39899999999992,4.742300000000005,71.93800000000006,17.0,1.0,0.0,1.0,4.0,98.0,0.0,2.0,2.0,2.0,17.07,106.363242536764,1.6934437798437696,227.90973364459265,1,7742,training
-A-5509,tetraoctylstannane,"InChI=1S/4C8H17.Sn/c4*1-3-5-7-8-6-4-2;/h4*1,3-8H2,2H3;",JTGNPNLBCGBCMP-UHFFFAOYSA-N,CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC,-6.7570975386,0.0,1,G1,571.6070000000004,12.877199999999975,158.48599999999973,33.0,0.0,0.0,1.0,28.0,200.0,0.0,0.0,0.0,0.0,0.0,216.6698090243359,4.739990559670617,280.90270413952504,1,7742,training
-A-5510,tris(triphenylphosphine)rhodium (I) chloride,InChI=1S/3C18H15P.Cl.Rh/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h3*1-15H;;,TZKOFQQLYGJWKC-UHFFFAOYSA-N,[Cl].[Rh].c1ccc(cc1)P(c2ccccc2)c3ccccc3.c4ccc(cc4)P(c5ccccc5)c6ccccc6.c7ccc(cc7)P(c8ccccc8)c9ccccc9,-7.0120095436000005,0.0,1,G1,925.2350000000002,11.021399999999993,261.2969999999994,59.0,0.0,0.0,5.0,9.0,292.0,9.0,0.0,0.0,9.0,0.0,373.43529651280136,1.6537499778220316e-07,1867.4699864423733,1,7742,training
-A-5511,"11-methyldodecyl 2-{[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]sulfanyl}acetate","InChI=1S/C30H52O3S/c1-23(2)17-15-13-11-9-10-12-14-16-18-33-27(31)22-34-21-24-19-25(29(3,4)5)28(32)26(20-24)30(6,7)8/h19-20,23,32H,9-18,21-22H2,1-8H3",GBBDRAQIJBCOBP-UHFFFAOYSA-N,CC(C)CCCCCCCCCCOC(=O)CSCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-6.7895895249,0.0,1,G1,492.8100000000003,8.930500000000004,149.01879999999983,34.0,4.0,1.0,4.0,15.0,196.0,1.0,0.0,0.0,1.0,46.53,214.38242497212755,2.294669389017236,690.5415940895131,1,7742,training
-A-5512,dichlorobis(triphenylphosphine)palladium,InChI=1S/2C18H15P.2ClH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*1-15H;2*1H;/q;;;;+2/p-2,YNHIGQDRGKUECZ-UHFFFAOYSA-L,[Cl-].[Cl-].[Pd++].c1ccc(cc1)P(c2ccccc2)c3ccccc3.c4ccc(cc4)P(c5ccccc5)c6ccccc6,-7.0267374942,0.0,1,G1,701.9100000000003,0.8951000000000064,170.29599999999957,41.0,0.0,0.0,5.0,6.0,208.0,6.0,0.0,0.0,6.0,0.0,272.80752885526306,2.672727207557852e-07,1184.1661819013052,1,7742,training
-A-5513,4-[9-(4-amino-3-chlorophenyl)-9H-fluoren-9-yl]-2-chloroaniline,"InChI=1S/C25H18Cl2N2/c26-21-13-15(9-11-23(21)28)25(16-10-12-24(29)22(27)14-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)25/h1-14H,28-29H2",CIZUMWWHWPJAAK-UHFFFAOYSA-N,Nc1ccc(cc1Cl)C2(c3ccc(N)c(Cl)c3)c4ccccc4c5ccccc25,-6.9044856274,0.0,1,G1,417.3390000000001,6.520900000000005,122.59079999999996,29.0,2.0,2.0,4.0,2.0,142.0,4.0,0.0,1.0,5.0,52.04,179.24811054634517,1.9667039600627387,1164.408167284084,1,7742,training
-A-5516,3-hydroxy-2-(3-hydroxyquinolin-2-yl)-1H-inden-1-one,"InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,19-20H",AAQBHIGARPQBLO-UHFFFAOYSA-N,OC1=Cc2ccccc2NC1=C3C(=O)c4ccccc4C3=O,-7.0463600735,0.0,1,G1,289.29,3.3443000000000014,82.79950000000004,22.0,4.0,2.0,4.0,0.0,106.0,2.0,0.0,2.0,4.0,66.4,125.9544217764053,1.913001875164881,869.0532174191408,1,7742,training
-A-5519,"1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)-1,3,5-triazinane-2,4,6-trione","InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3",XYXJKPCGSGVSBO-UHFFFAOYSA-N,Cc1cc(c(O)c(C)c1CN2C(=O)N(Cc3c(C)cc(c(O)c3C)C(C)(C)C)C(=O)N(Cc4c(C)cc(c(O)c4C)C(C)(C)C)C2=O)C(C)(C)C,-7.5440264742,0.0,1,G1,699.9330000000001,7.176420000000009,205.3703999999993,51.0,9.0,3.0,9.0,6.0,276.0,4.0,0.0,0.0,4.0,126.69000000000004,301.4225960993627,2.048471338322074,1947.7022026938296,1,7742,training
-A-5520,"1,4-bis[(2,6-diethyl-4-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione","InChI=1S/C36H38N2O2/c1-7-23-17-21(5)18-24(8-2)33(23)37-29-15-16-30(38-34-25(9-3)19-22(6)20-26(34)10-4)32-31(29)35(39)27-13-11-12-14-28(27)36(32)40/h11-20,37-38H,7-10H2,1-6H3",IBABXJRXGSAJLQ-UHFFFAOYSA-N,CCc1cc(C)cc(CC)c1Nc2ccc(Nc3c(CC)cc(C)cc3CC)c4C(=O)c5ccccc5C(=O)c24,-7.423828912,0.0,1,G1,530.7120000000003,8.815640000000002,166.1843999999996,40.0,4.0,2.0,4.0,8.0,204.0,4.0,0.0,1.0,5.0,58.2,237.3989285242228,1.7267974697135808,1475.6093544423609,1,7742,training
-A-5521,"1,4-bis[(2-ethyl-6-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione","InChI=1S/C32H30N2O2/c1-5-21-13-9-11-19(3)29(21)33-25-17-18-26(34-30-20(4)12-10-14-22(30)6-2)28-27(25)31(35)23-15-7-8-16-24(23)32(28)36/h7-18,33-34H,5-6H2,1-4H3",NPJJGMRERPXCSE-UHFFFAOYSA-N,CCc1cccc(C)c1Nc2ccc(Nc3c(C)cccc3CC)c4C(=O)c5ccccc5C(=O)c24,-7.3753013985,0.0,1,G1,474.6040000000002,7.690840000000007,147.42839999999984,36.0,4.0,2.0,4.0,6.0,180.0,4.0,0.0,1.0,5.0,58.2,211.93916006663636,1.7164355149469694,1403.5807491587923,1,7742,training
-A-5526,hexadecyl acetate,"InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3",LSTDYDRCKUBPDI-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCOC(C)=O,-7.397152994400001,0.0,1,G1,284.4839999999999,6.030800000000006,86.94500000000008,20.0,2.0,0.0,2.0,15.0,120.0,0.0,0.0,0.0,0.0,26.3,126.2183343021226,2.938980066543728,201.5949030918267,1,7742,training
-A-5529,"1,4-bis(2-ethylhexyl) butanedioate","InChI=1S/C20H38O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3",WMNULTDOANGXRT-UHFFFAOYSA-N,CCCCC(CC)COC(=O)CCC(=O)OCC(CC)CCCC,-7.835715931,0.0,1,G1,342.5200000000001,5.285800000000005,97.76400000000008,24.0,4.0,0.0,4.0,15.0,142.0,0.0,0.0,0.0,0.0,52.60000000000001,148.2232858604664,3.8562187750791503,295.6005381195605,1,7742,training
-A-5530,tetrakis(2-ethylbutyl) silicate,"InChI=1S/C24H52O4Si/c1-9-21(10-2)17-25-29(26-18-22(11-3)12-4,27-19-23(13-5)14-6)28-20-24(15-7)16-8/h21-24H,9-20H2,1-8H3",SWQWONXMUXCEDF-UHFFFAOYSA-N,CCC(CC)CO[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC,-8.1906449159,0.0,1,G1,432.76200000000034,7.233200000000009,125.85000000000012,29.0,4.0,0.0,5.0,20.0,176.0,0.0,0.0,0.0,0.0,36.92,183.4614019379892,5.460572217310901,281.28004704208803,1,7742,training
-A-5531,"2,6-di-tert-butyl-4-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]phenol","InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3",MDWVSAYEQPLWMX-UHFFFAOYSA-N,CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,-8.6280505595,1.1554355991762792,3,G4,424.6690000000002,7.878600000000009,133.8196,31.0,2.0,2.0,2.0,2.0,172.0,2.0,0.0,0.0,2.0,40.46,190.2809807746954,2.7336535006709792,802.6777478129438,1,7742,training
-A-5533,"Decanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol 2-ethylhexanoate octanoate","InChI=1S/C9H18O2.2C8H16O2.C5H12O4/c1-2-3-4-5-6-7-8-9(10)11;1-3-5-6-7(4-2)8(9)10;1-2-3-4-5-6-7-8(9)10;6-1-5(2-7,3-8)4-9/h2-8H2,1H3,(H,10,11);7H,3-6H2,1-2H3,(H,9,10);2-7H2,1H3,(H,9,10);6-9H,1-4H2",ZEOWPIKNYCFOEQ-UHFFFAOYSA-N,CCCCCCCCC(O)=O.CCCCCCCC(O)=O.CCCCC(CC)C(O)=O.OCC(CO)(CO)CO,-8.7655314659,0.0,1,G1,582.8160000000004,5.482500000000008,158.35859999999988,40.0,7.0,7.0,10.0,22.0,242.0,0.0,0.0,0.0,0.0,192.82,242.38426837142228,-2.165205764219836e-07,533.0977500432696,1,7742,training
-A-5536,octanoyl octaneperoxoate,"InChI=1S/C16H30O4/c1-3-5-7-9-11-13-15(17)19-20-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3",SRSFOMHQIATOFV-UHFFFAOYSA-N,CCCCCCCC(=O)OOC(=O)CCCCCCC,-7.6118931699,0.0,1,G1,286.412,4.7088000000000045,78.93600000000006,20.0,4.0,0.0,4.0,12.0,118.0,0.0,0.0,0.0,0.0,52.6,122.69281271861828,3.3700026733240147,224.86142724108407,1,7742,training
-A-5538,anthracene,InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H,MWPLVEDNUUSJAV-UHFFFAOYSA-N,c1ccc2cc3ccccc3cc2c1,-6.4448105798,0.109537344009562,5,G5,178.23399999999995,3.993000000000002,61.45400000000003,14.0,0.0,0.0,0.0,0.0,66.0,3.0,0.0,0.0,3.0,0.0,82.79473218296737,2.5237326453890008,488.7590985891404,1,7742,training
-A-5540,"N-(2,5-dichloro-4-{4-[(E)-2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-amido}phenyl)-4-[(E)-2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxamide","InChI=1S/C40H22Cl6N6O4/c41-21-9-11-27(43)33(15-21)49-51-35-23-7-3-1-5-19(23)13-25(37(35)53)39(55)47-31-17-30(46)32(18-29(31)45)48-40(56)26-14-20-6-2-4-8-24(20)36(38(26)54)52-50-34-16-22(42)10-12-28(34)44/h1-18,49-50H,(H,47,55)(H,48,56)/b51-35-,52-36+",MNLBCOXUPUYNFP-AQWQROAZSA-N,Clc1ccc(Cl)c(N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4cc(Cl)c(NC(=O)C5=Cc6ccccc6C(=N/Nc7cc(Cl)ccc7Cl)\C5=O)cc4Cl)c1,-8.1508681249,0.0,1,G1,863.372,10.448999999999993,225.81679999999977,56.0,8.0,4.0,16.0,8.0,278.0,5.0,0.0,2.0,7.0,141.12,348.3143842243796,1.1080294732621658,2475.419450128149,1,7742,training
-A-5541,dodecane-1-thiol,"InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3",WNAHIZMDSQCWRP-UHFFFAOYSA-N,CCCCCCCCCCCCS,-7.573831768200001,0.0,1,G1,202.407,4.837100000000006,65.69700000000005,13.0,1.0,1.0,1.0,10.0,80.0,0.0,0.0,0.0,0.0,0.0,89.90868094959397,2.758149818433293,71.19366193720087,1,7742,training
-A-5545,"9,10-anthraquinone",InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H,RZVHIXYEVGDQDX-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)c3ccccc13,-6.0397604981,0.4617592739560466,4,G5,208.216,2.4620000000000006,59.74900000000002,16.0,2.0,0.0,2.0,0.0,76.0,2.0,0.0,1.0,3.0,34.14,92.53559460091252,2.348767905791676,506.13733595521376,1,7742,training
-A-5546,calcium bis(4-[(E)-2-{1-[(2-methylphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]-3-nitrobenzene-1-sulfonate),"InChI=1S/2C17H16N4O7S.Ca/c2*1-11-4-2-3-5-14(11)19-17(23)8-12(22)10-18-20-15-7-6-13(29(26,27)28)9-16(15)21(24)25;/h2*2-7,9H,8,10H2,1H3,(H,19,23)(H,26,27,28);/q;;+2/p-2",JAHRTQLUBJTOSN-UHFFFAOYSA-L,[Ca++].Cc1ccccc1NC(=O)CC(=O)CN=Nc2ccc(cc2[N+]([O-])=O)[S]([O-])(=O)=O.Cc3ccccc3NC(=O)CC(=O)CN=Nc4ccc(cc4[N+]([O-])=O)[S]([O-])(=O)=O,-7.7398036692,0.0,1,G1,878.8679999999999,4.597040000000004,205.50459999999967,59.0,18.0,2.0,25.0,16.0,304.0,4.0,0.0,0.0,4.0,342.46,364.5762979518586,3.9999997956000113e-07,2375.7336359363367,1,7742,training
-A-5547,"ethenyl 6,6-dimethylheptanoate","InChI=1S/C11H20O2/c1-5-13-10(12)8-6-7-9-11(2,3)4/h5H,1,6-9H2,2-4H3",WBZPMFHFKXZDRZ-UHFFFAOYSA-N,CC(C)(C)CCCCC(=O)OC=C,-7.1224610466,0.0,1,G1,184.279,3.279600000000002,54.21200000000004,13.0,2.0,0.0,2.0,5.0,76.0,0.0,0.0,0.0,0.0,26.3,80.97413646916203,3.3560898473295904,165.41931732199149,1,7742,training
-A-5548,"4-[(3S)-1,3-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butyl]-2-cyclohexyl-5-methylphenol","InChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3/t27-/m0/s1",PRMDDINQJXOMDC-MHZLTWQESA-N,C[C@@H](C[C@H](c1cc(C2CCCCC2)c(O)cc1C)c3cc(C4CCCCC4)c(O)cc3C)c5cc(C6CCCCC6)c(O)cc5C,-7.396502026799999,0.0,1,G1,622.9340000000002,12.197459999999978,190.88439999999937,46.0,3.0,3.0,3.0,8.0,248.0,3.0,3.0,3.0,6.0,60.69,278.03435218754066,1.4410186958832487,1427.6479746907946,1,7742,training
-A-5550,dialuminium(3+) ion trisulfate,"InChI=1S/2Al.3H2O4S.9H2O/c;;3*1-5(2,3)4;;;;;;;;;/h;;3*(H2,1,2,3,4);9*1H2/q2*+3;;;;;;;;;;;;/p-6",KFCWRPFNNIEZRY-UHFFFAOYSA-H,O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-][S]([O-])(=O)=O.[O-][S]([O-])(=O)=O.[O-][S]([O-])(=O)=O,-7.4985586512,0.0,1,G1,504.2880000000002,-12.197899999999992,75.456,26.0,12.0,0.0,26.0,0.0,168.0,0.0,0.0,0.0,0.0,524.28,167.3553989750782,-5.714285703061225e-09,344.16134542836966,1,7742,training
-A-5554,octadecafluorooctane,"InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26",YVBBRRALBYAZBM-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,-7.6415256675,0.0,1,G1,438.052,5.922800000000002,41.792,26.0,0.0,0.0,18.0,5.0,158.0,0.0,0.0,0.0,0.0,0.0,128.27348308127802,6.612913906399524,468.289632706284,1,7742,training
-A-5555,"bis(1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amine","InChI=1S/C18H17N3S4/c1-18(2,3)21(24-16-19-12-8-4-6-10-14(12)22-16)25-17-20-13-9-5-7-11-15(13)23-17/h4-11H,1-3H3",VILGDADBAQFRJE-UHFFFAOYSA-N,CC(C)(C)N(Sc1sc2ccccc2n1)Sc3sc4ccccc4n3,-8.3629378574,0.0,1,G1,403.6230000000001,6.720900000000004,112.54600000000002,25.0,7.0,0.0,7.0,4.0,128.0,4.0,0.0,0.0,4.0,29.020000000000003,163.30842609152464,1.6106232392679265,873.6920314713949,1,7742,training
-A-5560,"1,4-bis(2-ethylhexyl) benzene-1,4-dicarboxylate","InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3",RWPICVVBGZBXNA-UHFFFAOYSA-N,CCCCC(CC)COC(=O)c1ccc(cc1)C(=O)OCC(CC)CCCC,-8.9896322186,0.0,1,G1,390.5640000000003,6.433000000000007,113.61900000000009,28.0,4.0,0.0,4.0,14.0,158.0,1.0,0.0,0.0,1.0,52.60000000000001,170.55049583773723,2.5017529827782146,513.4728097510647,1,7742,training
-A-5578,"3,9-bis(2,4-di-tert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane","InChI=1S/C33H50O6P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3/t33?,40-,41-",AIBRSVLEQRWAEG-IVBVVVCDSA-N,CC(C)(C)c1ccc(O[P@]2OC[C@]3(CO2)CO[P@](OC3)Oc4ccc(cc4C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C,-6.813060611,0.0,1,G1,604.7050000000002,9.868199999999996,169.02099999999953,41.0,6.0,0.0,8.0,4.0,228.0,2.0,2.0,2.0,4.0,55.38000000000001,250.34128310838253,1.3691352003561066,1101.1752510742103,1,7742,training
-A-5579,"Decanoic acid, mixed esters with neopentyl glycol and octanoic acid","InChI=1S/C10H20O2.C8H16O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-5(2,3-6)4-7/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);6-7H,3-4H2,1-2H3",PDYOTPOJFZAOIS-UHFFFAOYSA-N,CCCCCCCCCC(O)=O.CCCCCCCC(O)=O.CC(C)(CO)CO,-6.6558855625,0.0,1,G1,420.6310000000002,5.640400000000006,119.2102000000001,29.0,4.0,4.0,6.0,16.0,176.0,0.0,0.0,0.0,0.0,115.06,178.279619060485,-3.623022731803376e-07,349.27722207008446,1,7742,training
-A-5583,"3-hydroxy-N-(2-methylphenyl)-4-[(E)-2-(2,4,5-trichlorophenyl)diazen-1-yl]naphthalene-2-carboxamide","InChI=1S/C24H16Cl3N3O2/c1-13-6-2-5-9-20(13)28-24(32)16-10-14-7-3-4-8-15(14)22(23(16)31)30-29-21-12-18(26)17(25)11-19(21)27/h2-12,29H,1H3,(H,28,32)/b30-22+",HERTVNKDSUIUDK-JBASAIQMSA-N,Cc1ccccc1NC(=O)C2=Cc3ccccc3C(=N/Nc4cc(Cl)c(Cl)cc4Cl)\C2=O,-7.69430966,0.0,1,G1,484.77000000000015,6.376220000000003,130.8664,32.0,4.0,2.0,8.0,4.0,160.0,3.0,0.0,1.0,4.0,70.56,199.23783578633493,1.6986215917714984,1315.5916303216036,1,7742,training
-A-5584,N-(4-chlorophenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide,"InChI=1S/C17H15ClN4O4/c1-10-3-8-14(15(9-10)22(25)26)20-21-16(11(2)23)17(24)19-13-6-4-12(18)5-7-13/h3-9,16H,1-2H3,(H,19,24)",DZPAQLHIDOYCNQ-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(C)cc1[N+]([O-])=O)C(=O)Nc2ccc(Cl)cc2,-7.6052980935,0.0,1,G1,374.784,4.236620000000003,96.9001,26.0,6.0,1.0,9.0,6.0,134.0,2.0,0.0,0.0,2.0,114.03,153.58913407511017,2.237038588436778,880.831655258353,1,7742,training
-A-5600,"4-({5-[(4-carbamoylphenyl)carbamoyl]-2-methoxyphenyl}diazenyl)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-2-naphthamide","InChI=1S/C34H28ClN5O7/c1-45-27-13-10-20(33(43)37-21-11-8-18(9-12-21)32(36)42)15-26(27)39-40-30-22-7-5-4-6-19(22)14-23(31(30)41)34(44)38-25-16-24(35)28(46-2)17-29(25)47-3/h4-17,39H,1-3H3,(H2,36,42)(H,37,43)(H,38,44)/b40-30+",VITGLXQQMBOIOD-QSWGGJQDSA-N,COc1cc(OC)c(NC(=O)C2=Cc3ccccc3C(=N/Nc4cc(ccc4OC)C(=O)Nc5ccc(cc5)C(N)=O)\C2=O)cc1Cl,-7.8662401992,0.0,1,G1,654.0790000000001,5.138000000000003,178.67849999999973,47.0,9.0,4.0,13.0,10.0,238.0,4.0,0.0,1.0,5.0,170.44,273.70159876545097,1.4212047683442233,1972.3646213286536,1,7742,training
-A-5601,"N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy-4-[(E)-2-[2-methoxy-5-(phenylcarbamoyl)phenyl]diazen-1-yl]naphthalene-2-carboxamide","InChI=1S/C33H27ClN4O6/c1-42-27-14-13-20(32(40)35-21-10-5-4-6-11-21)16-26(27)37-38-30-22-12-8-7-9-19(22)15-23(31(30)39)33(41)36-25-18-28(43-2)24(34)17-29(25)44-3/h4-18,37H,1-3H3,(H,35,40)(H,36,41)/b38-30-",GBDJNEJIVMFTOJ-ZREQDNEKSA-N,COc1ccc(cc1N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4cc(OC)c(Cl)cc4OC)C(=O)Nc5ccccc5,-7.8465603387,0.0,1,G1,611.0540000000002,6.039100000000005,170.1605999999997,44.0,8.0,3.0,11.0,9.0,222.0,4.0,0.0,1.0,5.0,127.35,257.8352438539979,1.4498964504882474,1820.705850514192,1,7742,training
-A-5602,pentabromobenzyl acrylate,"InChI=1S/C10H5Br5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2H,1,3H2",GRKDVZMVHOLESV-UHFFFAOYSA-N,Brc1c(Br)c(Br)c(COC(=O)C=C)c(Br)c1Br,-7.806077004,0.0,1,G1,556.6680000000002,5.728300000000002,84.93500000000002,17.0,2.0,0.0,7.0,3.0,92.0,1.0,0.0,0.0,1.0,26.3,140.8143739026566,3.156668476652161,455.0699807840216,1,7742,training
-A-5603,"2-[(E)-2-(2-methoxyphenyl)diazen-1-yl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanamide","InChI=1S/C18H17N5O4/c1-10(24)16(23-22-13-5-3-4-6-15(13)27-2)17(25)19-11-7-8-12-14(9-11)21-18(26)20-12/h3-9,16H,1-2H3,(H,19,25)(H2,20,21,26)",BWCSCOGVOJAQRL-UHFFFAOYSA-N,COc1ccccc1N=NC(C(C)=O)C(=O)Nc2ccc3NC(=O)Nc3c2,-7.6305993261,0.0,1,G1,367.36500000000007,2.5447999999999995,99.52810000000004,27.0,6.0,3.0,9.0,6.0,138.0,3.0,0.0,0.0,3.0,128.76999999999998,153.01843238897536,1.806591105288056,1082.5455521535405,1,7742,training
-A-5606,"N-(4-chloro-2,5-dimethoxyphenyl)-2-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-{1-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-oxobutanamide","InChI=1S/C36H32Cl4N6O8/c1-17(47)33(35(49)41-27-15-29(51-3)23(39)13-31(27)53-5)45-43-25-9-7-19(11-21(25)37)20-8-10-26(22(38)12-20)44-46-34(18(2)48)36(50)42-28-16-30(52-4)24(40)14-32(28)54-6/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)",NKXPXRNUMARIMZ-UHFFFAOYSA-N,COc1cc(NC(=O)C(N=Nc2ccc(cc2Cl)c3ccc(N=NC(C(C)=O)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)C(C)=O)c(OC)cc1Cl,-8.0045326037,0.0,1,G1,818.498,9.361599999999996,206.2393999999996,54.0,12.0,2.0,18.0,15.0,282.0,4.0,0.0,0.0,4.0,178.69999999999996,329.28860539237195,1.4952873037580872,2013.1260437220872,1,7742,training
-A-5607,"5-methyl-2-phenyl-4-(phenyldiazenyl)-2,4-dihydro-3H-pyrazol-3-one","InChI=1S/C16H14N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-11,15H,1H3",XCKGFJPFEHHHQA-UHFFFAOYSA-N,CC1=NN(c2ccccc2)C(=O)C1N=Nc3ccccc3,-7.5414466266,0.0,1,G1,278.315,3.561600000000002,81.78300000000003,21.0,4.0,0.0,5.0,3.0,104.0,2.0,0.0,1.0,3.0,57.39,122.17602675044952,1.81379407828688,694.7316201646003,1,7742,training
-A-5609,"bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate","InChI=1S/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3",UUEDINPOVKWVAZ-UHFFFAOYSA-N,CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC,-5.949075231,2.10042524905,2,G2,706.1479999999996,9.482999999999995,144.41899999999984,32.0,4.0,0.0,8.0,14.0,182.0,1.0,0.0,0.0,1.0,52.60000000000001,226.02068626030265,3.15108250917438,704.101485023122,1,7742,training
-A-5617,silver(1+) docosanoate,"InChI=1S/C22H44O2.Ag/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2-21H2,1H3,(H,23,24);/q;+1/p-1",AQRYNYUOKMNDDV-UHFFFAOYSA-M,[Ag+].CCCCCCCCCCCCCCCCCCCCCC([O-])=O,-6.782690091799999,0.2265415069000003,2,G3,447.4520000000004,6.555700000000006,103.02100000000009,25.0,2.0,0.0,3.0,20.0,154.0,0.0,0.0,0.0,0.0,40.13,172.99219413569182,0.0,256.4117744776844,1,7742,training
-A-5621,"N-(5-chloro-2,4-dimethoxyphenyl)-4-[(E)-2-[5-(diethylsulfamoyl)-2-methoxyphenyl]diazen-1-yl]-3-hydroxynaphthalene-2-carboxamide","InChI=1S/C30H31ClN4O7S/c1-6-35(7-2)43(38,39)19-12-13-25(40-3)24(15-19)33-34-28-20-11-9-8-10-18(20)14-21(29(28)36)30(37)32-23-16-22(31)26(41-4)17-27(23)42-5/h8-17,33H,6-7H2,1-5H3,(H,32,37)/b34-28+",OGCJONWNAAHWSZ-CDSHQWRTSA-N,CCN(CC)[S](=O)(=O)c1ccc(OC)c(N\N=C2\C(=O)C(=Cc3ccccc23)C(=O)Nc4cc(Cl)c(OC)cc4OC)c1,-7.9052553562,0.0,1,G1,627.1190000000001,4.817300000000004,165.87219999999962,43.0,9.0,2.0,13.0,11.0,226.0,3.0,0.0,1.0,4.0,135.63,254.6822012700904,1.7136174520899723,1734.1890449980428,1,7742,training
-A-5623,2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(2-chlorophenyl)-3-oxobutanamide,"InChI=1S/C16H12Cl2N4O4/c1-9(23)15(16(24)19-12-5-3-2-4-11(12)18)21-20-13-7-6-10(17)8-14(13)22(25)26/h2-8,15H,1H3,(H,19,24)",QTSNFLIDNYOATQ-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(Cl)cc1[N+]([O-])=O)C(=O)Nc2ccccc2Cl,-7.721757870399999,0.0,1,G1,395.202,4.581600000000002,97.1731,26.0,6.0,1.0,10.0,6.0,134.0,2.0,0.0,0.0,2.0,114.03,157.52745818759522,2.2721955107336425,901.568523559609,1,7742,training
-A-5624,"4-{[2,5-dimethoxy-4-(methylsulfamoyl)phenyl]diazenyl}-3-hydroxy-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-naphthamide","InChI=1S/C27H24N6O7S/c1-28-41(37,38)23-13-21(39-2)20(12-22(23)40-3)32-33-24-16-7-5-4-6-14(16)10-17(25(24)34)26(35)29-15-8-9-18-19(11-15)31-27(36)30-18/h4-13,28,32H,1-3H3,(H,29,35)(H2,30,31,36)/b33-24-",CURXYDYIIFVEKO-GIBOGKFOSA-N,CN[S](=O)(=O)c1cc(OC)c(N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4ccc5NC(=O)Nc5c4)cc1OC,-7.8916361395,0.0,1,G1,576.5910000000001,2.2025,152.9262999999998,41.0,9.0,5.0,14.0,8.0,210.0,4.0,0.0,1.0,5.0,183.84,232.86764490325976,1.4934033133000613,1938.9619966727269,1,7742,training
-A-5627,"1,4-bis[(2,4,6-trimethylphenyl)amino]-9,10-dihydroanthracene-9,10-dione","InChI=1S/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3",DMDRBXCDTZRMHZ-UHFFFAOYSA-N,Cc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)cc3C)c4C(=O)c5ccccc5C(=O)c24)c(C)c1,-7.8250730454,0.0,1,G1,474.6040000000003,7.799720000000007,147.6203999999998,36.0,4.0,2.0,4.0,4.0,180.0,4.0,0.0,1.0,5.0,58.2,211.9391600666363,1.7108089843940566,1416.07489010455,1,7742,training
-A-5638,propan-2-ylcyclohexane,"InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3",GWESVXSMPKAFAS-UHFFFAOYSA-N,CC(C)C1CCCCC1,-5.3116265943,0.0,1,G1,126.243,3.2227000000000023,41.413,9.0,0.0,0.0,0.0,1.0,54.0,0.0,1.0,1.0,1.0,0.0,58.65295678947319,2.2283621149350434,68.10749561002055,1,7742,training
-A-5649,"1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 2-octadecyl-","InChI=1S/C36H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-35(38)29-23-22-28-27-20-17-18-21-31(27)40-32-25-24-30(36(37)39)33(29)34(28)32/h17-18,20-25H,2-16,19,26H2,1H3",YDQLECBCTASDOZ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCN1C(=O)c2ccc3Sc4ccccc4c5ccc(C1=O)c2c35,-7.966789170299999,0.0,1,G1,555.8280000000001,10.58209999999999,175.60499999999945,40.0,4.0,0.0,4.0,17.0,212.0,5.0,0.0,0.0,5.0,39.07,242.10955868368532,1.103311370391557,1613.847483585381,1,7742,training
-A-5660,"2,6,10-trimethyldodecane","InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3",YFHFHLSMISYUAQ-UHFFFAOYSA-N,CCC(C)CCCC(C)CCCC(C)C,-6.61539022,1.1569336101499994,2,G2,212.421,5.665200000000006,71.15900000000006,15.0,0.0,0.0,0.0,9.0,92.0,0.0,0.0,0.0,0.0,0.0,97.84844062938204,3.289958282264584,126.0,1,7742,training
-A-5663,"1-ethyl-6-hydroxy-4-methyl-5-[(E)-2-(2-nitrophenyl)diazen-1-yl]-2-oxo-1,2-dihydropyridine-3-carbonitrile","InChI=1S/C15H13N5O4/c1-3-19-14(21)10(8-16)9(2)13(15(19)22)18-17-11-6-4-5-7-12(11)20(23)24/h4-7,17H,3H2,1-2H3/b18-13-",FTMJABNEYSXUEV-AQTBWJFISA-N,CCN1C(=O)C(=N/Nc2ccccc2[N+]([O-])=O)\C(=C(C#N)C1=O)C,-6.815976001,0.0,1,G1,327.3000000000001,1.59148,84.86110000000002,24.0,7.0,1.0,9.0,4.0,122.0,1.0,0.0,1.0,2.0,128.7,136.56420192731554,2.47103474597584,834.5113204541669,1,7742,training
-A-5664,"4-chloro-N-(5-chloro-2-methylphenyl)-3-[(E)-2-{1-[(4-{2-[(E)-2-{2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl}diazen-1-yl]-3-oxobutanamido}-2,5-dimethylphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]benzamide","InChI=1S/C44H38Cl4N8O6/c1-21-7-11-29(45)19-35(21)49-41(59)27-9-13-31(47)37(17-27)53-55-39(25(5)57)43(61)51-33-15-24(4)34(16-23(33)3)52-44(62)40(26(6)58)56-54-38-18-28(10-14-32(38)48)42(60)50-36-20-30(46)12-8-22(36)2/h7-20,39-40H,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)",MLIPLRICHBJSFY-UHFFFAOYSA-N,CC(=O)C(N=Nc1cc(ccc1Cl)C(=O)Nc2cc(Cl)ccc2C)C(=O)Nc3cc(C)c(NC(=O)C(N=Nc4cc(ccc4Cl)C(=O)Nc5cc(Cl)ccc5C)C(C)=O)cc3C,-7.263233538400001,0.0,1,G1,916.6499999999996,11.39847999999999,242.33379999999957,62.0,10.0,4.0,18.0,14.0,318.0,5.0,0.0,0.0,5.0,199.98,376.04417147650514,1.269439239016777,2521.823875575149,1,7742,training
-A-5665,"Paraffin waxes and Hydrocarbon waxes, chloro","InChI=1S/C24H44Cl6/c1-3-7-19(25)9-5-11-21(27)13-15-23(29)17-18-24(30)16-14-22(28)12-6-10-20(26)8-4-2/h19-24H,3-18H2,1-2H3",QKUNKVYPGIOQNP-UHFFFAOYSA-N,CCCC(Cl)CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCCC(Cl)CCC,-7.9658105639,0.0495266474980706,3,G5,545.3340000000001,10.912199999999988,143.0659999999999,30.0,0.0,0.0,6.0,21.0,182.0,0.0,0.0,0.0,0.0,0.0,216.95251702024163,3.7104045014643536,333.605316051644,1,7742,training
-A-5666,tris(2-methylphenyl) phosphite,"InChI=1S/C21H21O3P/c1-16-10-4-7-13-19(16)22-25(23-20-14-8-5-11-17(20)2)24-21-15-9-6-12-18(21)3/h4-15H,1-3H3",BKHZQJRTFNFCTG-UHFFFAOYSA-N,Cc1ccccc1OP(Oc2ccccc2C)Oc3ccccc3C,-7.779843060399999,0.0,1,G1,352.3700000000001,6.375560000000005,102.34100000000004,25.0,3.0,0.0,4.0,6.0,128.0,3.0,0.0,0.0,3.0,27.69,149.74074971859048,1.86459267849002,734.8760692761309,1,7742,training
-A-5667,2-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-[2-oxo-1-(phenylcarbamoyl)propyl]diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-oxo-N-phenylbutanamide; 2-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-{1-[(4-methoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-oxo-N-phenylbutanamide; 2-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-{1-[(4-methoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]phenyl}phenyl)diazen-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide,"InChI=1S/C34H30Cl2N6O6.C33H28Cl2N6O5.C32H26Cl2N6O4/c1-19(43)31(33(45)37-23-7-11-25(47-3)12-8-23)41-39-29-15-5-21(17-27(29)35)22-6-16-30(28(36)18-22)40-42-32(20(2)44)34(46)38-24-9-13-26(48-4)14-10-24;1-19(42)30(32(44)36-23-7-5-4-6-8-23)40-38-28-15-9-21(17-26(28)34)22-10-16-29(27(35)18-22)39-41-31(20(2)43)33(45)37-24-11-13-25(46-3)14-12-24;1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46);4-18,30-31H,1-3H3,(H,36,44)(H,37,45);3-18,29-30H,1-2H3,(H,35,43)(H,36,44)",PHMIXEGPFULHMW-UHFFFAOYSA-N,COc1ccc(NC(=O)C(N=Nc2ccc(cc2Cl)c3ccc(N=NC(C(C)=O)C(=O)Nc4ccccc4)c(Cl)c3)C(C)=O)cc1.COc5ccc(NC(=O)C(N=Nc6ccc(cc6Cl)c7ccc(N=NC(C(C)=O)C(=O)Nc8ccc(OC)cc8)c(Cl)c7)C(C)=O)cc5.CC(=O)C(N=Nc9ccc(cc9Cl)c%10ccc(N=NC(C(C)=O)C(=O)Nc%11ccccc%11)c(Cl)c%10)C(=O)Nc%12ccccc%12,-8.5404809541,0.0,1,G1,1978.5899999999992,24.087000000000053,529.6902000000017,138.0,27.0,6.0,39.0,36.0,702.0,12.0,0.0,0.0,12.0,453.03,820.002877200888,2.1372133578930562e-07,6439.209944476983,1,7742,training
-A-5668,"2,9-dimethyl-5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione","InChI=1S/C22H16N2O2/c1-11-3-5-17-13(7-11)21(25)15-9-20-16(10-19(15)23-17)22(26)14-8-12(2)4-6-18(14)24-20/h3-10H,1-2H3,(H,23,25)(H,24,26)",TXWSZJSDZKWQAU-UHFFFAOYSA-N,Cc1ccc2Nc3cc4C(=O)c5cc(C)ccc5Nc4cc3C(=O)c2c1,-7.7837785588,0.0,1,G1,340.3820000000001,4.292840000000003,107.18140000000002,26.0,2.0,2.0,4.0,0.0,126.0,5.0,0.0,0.0,5.0,65.72,147.65028563721154,1.998695921990577,1374.7002278122811,1,7742,training
-A-5670,"4-[(E)-2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide","InChI=1S/C23H15Cl2N3O2/c24-15-10-11-19(25)20(13-15)27-28-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)26-16-7-2-1-3-8-16/h1-13,27H,(H,26,30)/b28-21+",VCYBIENCKPXWDZ-SGWCAAJKSA-N,Clc1ccc(Cl)c(N\N=C2\C(=O)C(=Cc3ccccc23)C(=O)Nc4ccccc4)c1,-7.9073894624,0.0,1,G1,436.2980000000001,5.414400000000004,121.11939999999996,30.0,4.0,2.0,7.0,4.0,148.0,3.0,0.0,1.0,4.0,70.56,182.5696274450566,1.692868527586419,1204.079910142996,1,7742,training
-A-5671,"2,2'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis[N-(4-methylphenyl)-3-oxobutanamide]","InChI=1S/C34H30Cl2N6O4/c1-19-5-11-25(12-6-19)37-33(45)31(21(3)43)41-39-29-15-9-23(17-27(29)35)24-10-16-30(28(36)18-24)40-42-32(22(4)44)34(46)38-26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)",UCUHCYVCVYRSER-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(cc1Cl)c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3)c(Cl)c2)C(=O)Nc4ccc(C)cc4,-8.1019307222,0.0,1,G1,657.5580000000001,8.637240000000004,179.48539999999963,46.0,8.0,2.0,12.0,11.0,234.0,4.0,0.0,0.0,4.0,141.77999999999997,275.4980077917877,1.458520486315786,1704.8510619694987,1,7742,training
-A-5673,"1,4-Bis(4-phenoxybenzoyl)benzene",InChI=1S/C32H22O4/c33-31(25-15-19-29(20-16-25)35-27-7-3-1-4-8-27)23-11-13-24(14-12-23)32(34)26-17-21-30(22-18-26)36-28-9-5-2-6-10-28/h1-22H,NWJVKSITTJQWCG-UHFFFAOYSA-N,O=C(c1ccc(Oc2ccccc2)cc1)c3ccc(cc3)C(=O)c4ccc(Oc5ccccc5)cc4,-7.973611776,0.0,1,G1,470.5240000000002,7.733200000000005,139.22299999999984,36.0,4.0,0.0,4.0,8.0,174.0,5.0,0.0,0.0,5.0,52.60000000000001,208.9397988316476,1.2337304921286891,1340.2870200263526,1,7742,training
-A-5676,ethyl 9-oxo-9H-thioxanthene-2-carboxylate,"InChI=1S/C16H12O3S/c1-2-19-16(18)10-7-8-14-12(9-10)15(17)11-5-3-4-6-13(11)20-14/h3-9H,2H2,1H3",PKUZBJXWIOTQFQ-UHFFFAOYSA-N,CCOC(=O)c1ccc2Sc3ccccc3C(=O)c2c1,-6.756602506799999,0.0,1,G1,284.336,3.591400000000002,81.55750000000003,20.0,4.0,0.0,4.0,2.0,100.0,3.0,0.0,0.0,3.0,43.370000000000005,118.97699878609532,2.284391424886096,864.3497840043177,1,7742,training
-A-5684,"1,4-bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate","InChI=1S/C24H44O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h19-22H,5-18H2,1-4H3",HOQGHOMLEVKTBY-UHFFFAOYSA-N,CCCCC(CC)COC(=O)C1CCC(CC1)C(=O)OCC(CC)CCCC,-6.926267992300001,0.0,1,G1,396.61200000000025,6.312000000000007,113.9780000000001,28.0,4.0,0.0,4.0,14.0,164.0,0.0,1.0,1.0,1.0,52.60000000000001,172.6772231645236,2.288598687014204,386.32108539129416,1,7742,training
-A-5687,2-methylheptadecyl 3-methylheptadecanoate,"InChI=1S/C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4/h34-35H,5-33H2,1-4H3",ABEXEQSGABRUHS-UHFFFAOYSA-N,CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C,-7.0864973463,0.0,1,G1,536.9700000000005,12.76439999999998,169.91099999999958,38.0,2.0,0.0,2.0,31.0,228.0,0.0,0.0,0.0,0.0,26.3,240.7872923612616,3.15808460801477,456.2586089723487,1,7742,training
-A-5688,3-methylcyclopentadecanone,"InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3",ALHUZKCOMYUFRB-UHFFFAOYSA-N,CC1CCCCCCCCCCCCC(=O)C1,-5.7438651202,0.0,1,G1,238.41499999999996,5.276500000000005,74.19200000000006,17.0,1.0,0.0,1.0,0.0,100.0,0.0,1.0,1.0,1.0,17.07,107.36907369029323,2.23196940733134,197.70185952129685,1,7742,training
-A-5693,"1,4-bis(propan-2-yl)benzene","InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3",SPPWGCYEYAMHDT-UHFFFAOYSA-N,CC(C)c1ccc(cc1)C(C)C,-6.6027992709,0.0,1,G1,162.27599999999995,3.9334000000000033,54.62000000000005,12.0,0.0,0.0,0.0,2.0,66.0,1.0,0.0,0.0,1.0,0.0,75.6210558058766,2.855624622160824,201.7201524320101,1,7742,training
-A-5695,"4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one","InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,18H,1-2H3/b19-13+",QPAPQRFSPBUJAU-CPNJWEJPSA-N,CC1=NN(c2ccccc2)C(=O)C1/C=C/3C(=NN(c4ccccc4)C3=O)C,-7.8822713548,0.0,1,G1,358.40100000000007,3.3744000000000023,105.64700000000002,27.0,4.0,0.0,6.0,3.0,134.0,2.0,0.0,2.0,4.0,65.34,156.6453395685722,1.6262360742183612,993.356380734105,1,7742,training
-A-5696,3-hydroxy-4-[(E)-2-(2-methyl-4-nitrophenyl)diazen-1-yl]-N-(2-methylphenyl)naphthalene-2-carboxamide,"InChI=1S/C25H20N4O4/c1-15-7-3-6-10-21(15)26-25(31)20-14-17-8-4-5-9-19(17)23(24(20)30)28-27-22-12-11-18(29(32)33)13-16(22)2/h3-14,27H,1-2H3,(H,26,31)/b28-23-",DNOBQSKPOIGIIX-NFFVHWSESA-N,Cc1ccccc1NC(=O)C2=Cc3ccccc3C(=N/Nc4ccc(cc4C)[N+]([O-])=O)/C2=O,-7.981147656799999,0.0,1,G1,440.4590000000002,4.632640000000003,127.22780000000004,33.0,6.0,2.0,8.0,5.0,164.0,3.0,0.0,1.0,4.0,113.7,189.34595494258636,1.672012097497269,1358.0178243042474,1,7742,training
-A-5698,"methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-({2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-1-naphthyl}diazenyl)benzoate","InChI=1S/C33H24Cl2N4O6/c1-44-28-10-6-5-9-25(28)36-32(42)23-15-18-7-3-4-8-21(18)29(30(23)40)39-38-26-16-19(11-13-22(26)33(43)45-2)31(41)37-27-17-20(34)12-14-24(27)35/h3-17,38H,1-2H3,(H,36,42)(H,37,41)/b39-29-",OUHCNDIVBVVGQH-RGINJTCGSA-N,COC(=O)c1ccc(cc1N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4ccccc4OC)C(=O)Nc5cc(Cl)ccc5Cl,-8.1750686223,0.0,1,G1,643.4830000000002,6.461900000000004,173.40609999999975,45.0,8.0,3.0,12.0,8.0,226.0,4.0,0.0,1.0,5.0,135.19,267.18648695141644,1.4834149219871915,1921.121870856444,1,7742,training
-A-5699,"1,4-bis(butylamino)-9,10-dihydroanthracene-9,10-dione","InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3",OCQDPIXQTSYZJL-UHFFFAOYSA-N,CCCCNc1ccc(NCCCC)c2C(=O)c3ccccc3C(=O)c12,-7.9318570783,0.0,1,G1,350.462,4.886000000000004,106.54440000000008,26.0,4.0,2.0,4.0,8.0,136.0,2.0,0.0,1.0,3.0,58.2,154.55485588330149,2.073414075185858,758.8871148650469,1,7742,training
-A-5700,"(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol; (2Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol","InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",BOTWFXYSPFMFNR-PYDDKJGSSA-N,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CO,-4.8617411072,0.0,1,G1,296.539,6.364100000000008,95.56180000000008,21.0,1.0,1.0,1.0,13.0,126.0,0.0,0.0,0.0,0.0,20.23,133.77778192137686,3.516209888253743,254.5640290974341,1,7742,training
-A-5702,docosan-1-amine; hexadecan-1-amine; icosan-1-amine; octadecan-1-amine,"InChI=1S/C19H41N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h2-20H2,1H3",INAMEDPXUAWNKL-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCN,-5.8571242399,0.0,1,G1,283.5439999999999,6.5967000000000064,93.21740000000008,20.0,1.0,1.0,1.0,17.0,122.0,0.0,0.0,0.0,0.0,26.02,128.64809978398125,2.8896766777949185,137.84523919424234,1,7742,training
-A-5709,"O,O,O-Triphenyl phosphorothioate","InChI=1S/C18H15O3PS/c23-22(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H",IKXFIBBKEARMLL-UHFFFAOYSA-N,S=[P](Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3,-6.9546943469,0.1393768004999995,2,G3,342.35600000000005,5.447900000000003,95.49500000000003,23.0,4.0,0.0,5.0,6.0,116.0,3.0,0.0,0.0,3.0,27.69,140.26615532335865,1.868683541996186,670.9628648400081,1,7742,training
-A-5712,"2,6-di-tert-butyl-4-nonylphenol","InChI=1S/C11H7ClF3N5O3/c12-7-2-1-6(11(13,14)15)3-8(7)17-9(21)4-19-5-16-10(18-19)20(22)23/h1-3,5H,4H2,(H,17,21)",MXAJYGSMFXDTIF-UHFFFAOYSA-N,[O-][N+](=O)c1ncn(CC(=O)Nc2cc(ccc2Cl)C(F)(F)F)n1,-5.968106766699999,0.0,1,G1,349.656,2.4972000000000003,71.76010000000001,23.0,6.0,1.0,12.0,4.0,122.0,2.0,0.0,0.0,2.0,102.95,130.5744375484702,2.1149195974201005,761.605613779002,1,7742,training
-A-5724,"2,2',6,6'-Tetrabromo-4,4'-isopropylidenediphenol, oligomeric reaction products with 1-chloro-2,3-epoxypropane","InChI=1S/C15H12Br4O2.C3H5ClO/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;4-1-3-2-5-3/h3-6,20-21H,1-2H3;3H,1-2H2",DEGGCMXJUHYWMD-UHFFFAOYSA-N,CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2.ClCC3CO3,-7.2735304728,0.7650998490999998,2,G2,636.3999999999999,7.097700000000006,119.6016,26.0,3.0,2.0,8.0,3.0,142.0,2.0,1.0,1.0,3.0,52.99,191.15361939528665,4.17428521215272e-07,701.5085944359101,1,7742,training
-A-5728,"1,2-dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione","InChI=1S/C20H10Cl2N2O2/c21-12-5-6-14-17(18(12)22)20(26)11-8-15-10(7-16(11)24-14)19(25)9-3-1-2-4-13(9)23-15/h1-8H,(H,23,25)(H,24,26)",JMEWGCRUPXQFQL-UHFFFAOYSA-N,Clc1ccc2Nc3cc4C(=O)c5ccccc5Nc4cc3C(=O)c2c1Cl,-7.0666256459,0.0,1,G1,381.2180000000002,4.982800000000002,107.72740000000005,26.0,2.0,2.0,6.0,0.0,126.0,5.0,0.0,0.0,5.0,65.72,155.5269338621817,2.0305070183554905,1499.6191615245543,1,7742,training
-A-5730,"3,3'-[[4-[(2,6-dichloro-4-nitrophenyl)azo]phenyl]imino]bispropiononitrile","InChI=1S/C18H14Cl2N6O2/c19-16-11-15(26(27)28)12-17(20)18(16)24-23-13-3-5-14(6-4-13)25(9-1-7-21)10-2-8-22/h3-6,11-12H,1-2,9-10H2",MUERWWKQVXXPML-UHFFFAOYSA-N,[O-][N+](=O)c1cc(Cl)c(N=Nc2ccc(cc2)N(CCC#N)CCC#N)c(Cl)c1,-7.115252612100001,0.0,1,G1,417.2560000000003,5.950760000000003,106.40740000000004,28.0,7.0,0.0,10.0,8.0,142.0,2.0,0.0,0.0,2.0,118.67999999999998,170.92942906583372,2.1858464355782146,922.5167213637144,1,7742,training
-A-5731,cobalt(2+) oxalate,"InChI=1S/C2H2O4.Co/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2",MULYSYXKGICWJF-UHFFFAOYSA-L,[Co++].[O-]C(=O)C([O-])=O,-4.6677879254,0.7548395933993692,13,G4,146.951,-3.5163,10.014,7.0,4.0,0.0,5.0,0.0,41.0,0.0,0.0,0.0,0.0,80.25999999999999,49.33573832816826,0.0,75.69058447171099,1,7742,training
-A-5734,"1,1,3,3-tetramethylbutyl 2-(ethylperoxy)hexanoate","InChI=1S/C16H32O3/c1-8-10-11-13(9-2)14(17)18-19-16(6,7)12-15(3,4)5/h13H,8-12H2,1-7H3",RFLMOBVJXKBPQW-UHFFFAOYSA-N,CCCCC(CC)C(=O)OOC(C)(C)CC(C)(C)C,-5.9495319098,0.0,1,G1,272.429,4.892400000000005,78.63400000000007,19.0,3.0,0.0,3.0,8.0,114.0,0.0,0.0,0.0,0.0,35.53,118.53129061857447,4.254836312581354,263.6578358841636,1,7742,training
-A-5737,"1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane","InChI=1S/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2",NVVZEKTVIXIUKW-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,-7.1886381337000005,0.0,1,G1,473.9980000000001,5.550300000000001,54.29400000000001,22.0,0.0,0.0,14.0,6.0,134.0,0.0,0.0,0.0,0.0,0.0,126.70764418769048,6.112592581333274,395.3344952915719,1,7742,training
-A-5742,N-(5-chloro-2-methoxyphenyl)-3-hydroxy-4-[(E)-2-[2-methoxy-5-(phenylcarbamoyl)phenyl]diazen-1-yl]naphthalene-2-carboxamide,"InChI=1S/C32H25ClN4O5/c1-41-27-15-13-21(33)18-25(27)35-32(40)24-16-19-8-6-7-11-23(19)29(30(24)38)37-36-26-17-20(12-14-28(26)42-2)31(39)34-22-9-4-3-5-10-22/h3-18,36H,1-2H3,(H,34,39)(H,35,40)/b37-29-",RMSOEUVAYBPZEG-GPFIVKHLSA-N,COc1ccc(cc1N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4cc(Cl)ccc4OC)C(=O)Nc5ccccc5,-8.1844134651,0.0,1,G1,581.0280000000002,6.030500000000004,163.6085999999997,42.0,7.0,3.0,10.0,8.0,210.0,4.0,0.0,1.0,5.0,118.12,246.3567565100944,1.446487126619013,1751.279723077624,1,7742,training
-A-5743,"2-[(1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)oxy]ethyl phenyl carbonate","InChI=1S/C23H17NO7/c24-20-17(29-10-11-30-23(28)31-13-6-2-1-3-7-13)12-16(25)18-19(20)22(27)15-9-5-4-8-14(15)21(18)26/h1-9,12,25H,10-11,24H2",GLLYQJVICPAIGW-UHFFFAOYSA-N,Nc1c(OCCOC(=O)Oc2ccccc2)cc(O)c3C(=O)c4ccccc4C(=O)c13,-8.0544153113,0.0,1,G1,419.3890000000002,3.3442000000000025,109.7392,31.0,8.0,2.0,8.0,5.0,156.0,3.0,0.0,1.0,4.0,125.15,176.32379738793952,1.458539184773559,1188.0294211738324,1,7742,training
-A-5745,"2,2-bis(hydroxymethyl)propane-1,3-diyl didocosanoate","InChI=1S/C49H96O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(52)54-45-49(43-50,44-51)46-55-48(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-46H2,1-2H3",WIWNPEDDOAMGGM-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC,-8.3487503358,0.0,1,G1,781.3009999999991,14.687599999999966,234.5505999999989,55.0,6.0,2.0,6.0,46.0,328.0,0.0,0.0,0.0,0.0,93.06,342.3950746823598,3.637513825093104,721.344226877884,1,7742,training
-A-5746,"4-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-[3-methyl-1-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-methyl-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-one","InChI=1S/C34H28Cl2N8O2/c1-19-5-11-25(12-6-19)43-33(45)31(21(3)41-43)39-37-29-15-9-23(17-27(29)35)24-10-16-30(28(36)18-24)38-40-32-22(4)42-44(34(32)46)26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3",UIBAAMBCJDNDSQ-UHFFFAOYSA-N,Cc1ccc(cc1)N2N=C(C)C(N=Nc3ccc(cc3Cl)c4ccc(N=NC5C(=NN(c6ccc(C)cc6)C5=O)C)c(Cl)c4)C2=O,-8.2698850372,0.0,1,G1,651.5580000000001,9.027240000000004,182.0539999999996,46.0,8.0,0.0,12.0,7.0,230.0,4.0,0.0,2.0,6.0,114.77999999999996,275.3141612700227,1.1332127154713478,1827.3438280887203,1,7742,training
-A-5747,"14h-Anthra[2,1,9-mna]thioxanthen-14-one",InChI=1S/C23H12OS/c24-23-17-7-2-1-5-13(17)15-11-12-20-22-16(9-10-18(23)21(15)22)14-6-3-4-8-19(14)25-20/h1-12H,NVNWZZLOQBHTCW-UHFFFAOYSA-N,O=C1c2ccccc2c3ccc4Sc5ccccc5c6ccc1c3c46,-7.9828073074,0.0,1,G1,336.41500000000013,6.312100000000003,109.30500000000004,25.0,2.0,0.0,2.0,0.0,116.0,6.0,0.0,0.0,6.0,17.07,146.63112358869606,2.0449551359956426,1507.6979345912544,1,7742,training
-A-5749,"propane-2,2-diylbis(4,1-phenyleneoxyethane-2,1-diyl) diacetate","InChI=1S/C23H28O6/c1-17(24)26-13-15-28-21-9-5-19(6-10-21)23(3,4)20-7-11-22(12-8-20)29-16-14-27-18(2)25/h5-12H,13-16H2,1-4H3",HBDPNIKSHRQAJF-UHFFFAOYSA-N,CC(=O)OCCOc1ccc(cc1)C(C)(C)c2ccc(OCCOC(C)=O)cc2,-8.0585030279,0.0,1,G1,400.4710000000002,3.8963000000000023,109.26800000000006,29.0,6.0,0.0,6.0,10.0,156.0,2.0,0.0,0.0,2.0,71.06,171.28008570203875,1.9297945091347877,725.6227016727873,1,7742,training
-A-5750,"3-hydroxy-4-[(E)-2-[2-methoxy-5-methyl-4-(methylsulfamoyl)phenyl]diazen-1-yl]-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide","InChI=1S/C27H24N6O6S/c1-14-10-21(22(39-3)13-23(14)40(37,38)28-2)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-20(12-16)31-27(36)30-19/h4-13,28,32H,1-3H3,(H,29,35)(H2,30,31,36)/b33-24-",ICDJQHYMSIFZRR-GIBOGKFOSA-N,CN[S](=O)(=O)c1cc(OC)c(N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4ccc5NC(=O)Nc5c4)cc1C,-8.2171679788,0.0,1,G1,560.5920000000001,2.50232,151.11129999999983,40.0,8.0,5.0,13.0,7.0,204.0,4.0,0.0,1.0,5.0,174.61,227.75409967375288,1.4817115077025418,1919.177247747219,1,7742,training
-A-5753,1-[(E)-2-(2-chloro-4-nitrophenyl)diazen-1-yl]naphthalen-2-ol,"InChI=1S/C16H10ClN3O3/c17-13-9-11(20(22)23)6-7-14(13)18-19-16-12-4-2-1-3-10(12)5-8-15(16)21/h1-9,18H/b19-16-",WJJZURXPOSMHKT-MNDPQUGUSA-N,[O-][N+](=O)c1ccc(N\N=C2/C(=O)C=Cc3ccccc23)c(Cl)c1,-7.9969982826,0.0,1,G1,327.7270000000001,3.660300000000002,88.74910000000001,23.0,5.0,1.0,7.0,3.0,114.0,2.0,0.0,1.0,3.0,84.6,135.78591633656234,1.9241773550034715,874.6242242341449,1,7742,training
-A-5754,1-[(E)-2-(4-methyl-2-nitrophenyl)diazen-1-yl]naphthalen-2-ol,"InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3/b19-17-",ATXLALDFCMZNHY-ZPHPHTNESA-N,Cc1ccc(N\N=C2/C(=O)C=Cc3ccccc23)c(c1)[N+]([O-])=O,-7.9690613395,0.0,1,G1,307.3090000000001,3.3153200000000016,88.47610000000005,23.0,5.0,1.0,6.0,3.0,114.0,2.0,0.0,1.0,3.0,84.6,131.84759222407726,1.990595778524911,869.1373559328891,1,7742,training
-A-5755,"butyl 2-[(E)-2-{2-hydroxy-3-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]naphthalen-1-yl}diazen-1-yl]benzoate","InChI=1S/C29H25N5O5/c1-2-3-14-39-28(37)20-10-6-7-11-22(20)33-34-25-19-9-5-4-8-17(19)15-21(26(25)35)27(36)30-18-12-13-23-24(16-18)32-29(38)31-23/h4-13,15-16,33H,2-3,14H2,1H3,(H,30,36)(H2,31,32,38)/b34-25-",SNMWVZNAEWVHML-NQUVTRGKSA-N,CCCCOC(=O)c1ccccc1N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4ccc5NC(=O)Nc5c4,-8.2138073561,0.0,1,G1,523.5490000000002,4.2341000000000015,148.76729999999984,39.0,7.0,4.0,10.0,8.0,196.0,4.0,0.0,1.0,5.0,145.50999999999996,222.33486792656672,1.4215066417691318,1712.3088966484904,1,7742,training
-A-5757,"1,2,3-propanetriyl triisooctadecanoate","InChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-55(58)61-49-54(63-57(60)48-42-36-30-24-18-12-9-15-21-27-33-39-45-53(5)6)50-62-56(59)47-41-35-29-23-17-11-8-14-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3",JNAYPSWVMNJOPQ-UHFFFAOYSA-N,CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C,-8.4587601408,0.0,1,G1,891.5009999999992,18.33679999999998,270.225999999999,63.0,6.0,0.0,6.0,50.0,374.0,0.0,0.0,0.0,0.0,78.9,393.00121142269126,4.31715100695477,923.6692566357924,1,7742,training
-A-5758,"1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate","InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3",KRADHMIOFJQKEZ-UHFFFAOYSA-N,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(c1)C(=O)OCC(CC)CCCC,-8.2520983426,0.0,1,G1,546.7890000000003,8.806200000000006,157.20749999999973,39.0,6.0,0.0,6.0,21.0,222.0,1.0,0.0,0.0,1.0,78.90000000000002,237.1100421968574,3.0977320648348665,848.596012940059,1,7742,training
-A-5759,4-[(E)-2-(4-carbamoylphenyl)diazen-1-yl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide,"InChI=1S/C25H20N4O4/c1-33-21-9-5-4-8-20(21)27-25(32)19-14-16-6-2-3-7-18(16)22(23(19)30)29-28-17-12-10-15(11-13-17)24(26)31/h2-14,28H,1H3,(H2,26,31)(H,27,32)/b29-22-",TXUYHEFIZXRHFX-IADYIPOJSA-N,COc1ccccc1NC(=O)C2=Cc3ccccc3C(=N/Nc4ccc(cc4)C(N)=O)/C2=O,-8.1667842337,0.0,1,G1,440.4590000000002,3.2151,126.16930000000002,33.0,6.0,3.0,8.0,6.0,164.0,3.0,0.0,1.0,4.0,122.88,189.30793724664983,1.64418476963934,1309.992029979786,1,7742,training
-A-5769,"2,5-dimethylhexane-2,5-diyl bis[2-(ethylperoxy)hexanoate]","InChI=1S/C24H46O6/c1-9-13-15-19(11-3)21(25)27-29-23(5,6)17-18-24(7,8)30-28-22(26)20(12-4)16-14-10-2/h19-20H,9-18H2,1-8H3",JUIBLDFFVYKUAC-UHFFFAOYSA-N,CCCCC(CC)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(CC)CCCC,-7.188496044500001,0.0,1,G1,430.62600000000026,6.706200000000008,118.3580000000001,30.0,6.0,0.0,6.0,17.0,178.0,0.0,0.0,0.0,0.0,71.06,183.7687354085432,4.471600150954922,442.087825286703,1,7742,training
-A-5770,2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl]-5-methylphenol,"InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3",HXIQYSLFEXIOAV-UHFFFAOYSA-N,Cc1cc(O)c(cc1Sc2cc(c(O)cc2C)C(C)(C)C)C(C)(C)C,-7.112066324,0.0,1,G1,358.54700000000014,6.460840000000005,107.21060000000006,25.0,3.0,2.0,3.0,2.0,136.0,2.0,0.0,0.0,2.0,40.46,155.8494959992844,2.537011223267222,725.6403481817905,1,7742,training
-A-5778,"2,2'-{propane-2,2-diylbis[(2,6-dibromo-4,1-phenylene)oxymethylene]}dioxirane","InChI=1S/C21H20Br4O4/c1-21(2,11-3-15(22)19(16(23)4-11)28-9-13-7-26-13)12-5-17(24)20(18(25)6-12)29-10-14-8-27-14/h3-6,13-14H,7-10H2,1-2H3",ZJRAAAWYHORFHN-UHFFFAOYSA-N,CC(C)(c1cc(Br)c(OCC2CO2)c(Br)c1)c3cc(Br)c(OCC4CO4)c(Br)c3,-7.3953018986,0.0,1,G1,656.003,6.617700000000005,126.28200000000004,29.0,4.0,0.0,8.0,8.0,156.0,2.0,2.0,2.0,4.0,43.52,203.68568538866495,1.5934980318220102,803.3824923089371,1,7742,training
-A-5780,calcium 4-[(E)-2-(5-chloro-4-methyl-2-sulfonatophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxylate,"InChI=1S/C18H13ClN2O6S.Ca/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,20H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2/b21-16-;",QPYSBGJNPUJTDH-PLMZOXRSSA-L,[Ca++].Cc1cc(c(N\N=C\2C(=O)C(=Cc3ccccc23)C([O-])=O)cc1Cl)[S]([O-])(=O)=O,-6.2637704779,0.0,1,G1,458.89200000000017,0.7039199999999999,104.4989,29.0,8.0,1.0,11.0,4.0,144.0,2.0,0.0,1.0,3.0,138.79,200.56298470036035,2.9999967513369343e-06,1190.8326565222303,1,7742,training
-A-5783,calcium 3-hydroxy-4-[(E)-2-(1-sulfonatonaphthalen-2-yl)diazen-1-yl]naphthalene-2-carboxylate,"InChI=1S/C21H14N2O6S.Ca/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;/h1-11,22H,(H,25,26)(H,27,28,29);/q;+2/p-2/b23-18-;",GSKZUBJRXCWFFE-XTMYEIJHSA-L,[Ca++].[O-]C(=O)C1=Cc2ccccc2/C(=N/Nc3ccc4ccccc4c3[S]([O-])(=O)=O)C1=O,-6.2793954063,0.0,1,G1,460.48000000000025,0.8952999999999993,112.2579,31.0,8.0,1.0,10.0,4.0,150.0,3.0,0.0,1.0,4.0,138.79,206.5764408908172,2.7224967437289874e-06,1396.000284188142,1,7742,training
-A-5785,N-(4-acetamidophenyl)-4-[(5-carbamoyl-2-chlorophenyl)diazenyl]-3-hydroxy-2-naphthamide,"InChI=1S/C26H20ClN5O4/c1-14(33)29-17-7-9-18(10-8-17)30-26(36)20-12-15-4-2-3-5-19(15)23(24(20)34)32-31-22-13-16(25(28)35)6-11-21(22)27/h2-13,31H,1H3,(H2,28,35)(H,29,33)(H,30,36)/b32-23-",RNZKLCFIOUEXOM-SJIPCVTESA-N,CC(=O)Nc1ccc(NC(=O)C2=Cc3ccccc3C(=N/Nc4cc(ccc4Cl)C(N)=O)/C2=O)cc1,-7.304443806799999,0.0,1,G1,501.9300000000002,3.8183000000000016,138.93099999999995,36.0,6.0,4.0,10.0,6.0,180.0,3.0,0.0,1.0,4.0,142.75,210.57398464207307,1.6211066495298816,1461.4112444548537,1,7742,training
-A-5786,ethyl 2-cyanoprop-2-enoate,"InChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h2-3H2,1H3",FGBJXOREULPLGL-UHFFFAOYSA-N,CCOC(=O)C(=C)C#N,-6.717139790499999,0.0,1,G1,125.127,0.6292800000000001,31.385999999999992,9.0,3.0,0.0,3.0,2.0,48.0,0.0,0.0,0.0,0.0,50.09,53.54200557864768,3.7805908866432745,166.38689879982144,1,7742,training
-A-5788,zinc bis(12-hydroxyoctadecanoate),"InChI=1S/2C18H36O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*17,19H,2-16H2,1H3,(H,20,21);/q;;+2/p-2",FRZSCIVUSFMNBX-UHFFFAOYSA-L,[Zn++].CCCCCCC(O)CCCCCCCCCCC([O-])=O.CCCCCCC(O)CCCCCCCCCCC([O-])=O,-5.4548481286,1.2907163352803763,5,G4,664.34,7.93470000000001,171.88559999999958,43.0,6.0,2.0,7.0,32.0,252.0,0.0,0.0,0.0,0.0,120.72,278.90136343667655,-7.27272683252069e-07,511.8587094651711,1,7742,training
-A-5790,"sodium; benzene-1,4-diamine; methanolate; methyl 2,3,4,5-tetrachloro-6-cyanobenzoate","InChI=1S/C9H3Cl4NO2.C6H8N2.CH3O.Na/c1-16-9(15)4-3(2-14)5(10)7(12)8(13)6(4)11;7-5-1-2-6(8)4-3-5;1-2;/h1H3;1-4H,7-8H2;1H3;/q;;-1;+1",CEQVQDVYGIXVPG-UHFFFAOYSA-N,[Na+].C[O-].COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N.Nc2ccc(N)cc2,-6.3058678101,0.4404067961500004,2,G3,461.1080000000002,0.7899799999999995,103.7273,27.0,6.0,2.0,11.0,1.0,140.0,2.0,0.0,0.0,2.0,125.19,198.72805477768532,0.0,791.2834016058565,1,7742,training
-A-5792,"1-amino-4-(4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)-9,10-dihydroanthracene-9,10-dione","InChI=1S/C28H16N2O4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34/h1-12H,29-30H2",KNMQFBWXSICVQC-UHFFFAOYSA-N,Nc1ccc(c2ccc(N)c3C(=O)c4ccccc4C(=O)c23)c5C(=O)c6ccccc6C(=O)c15,-6.293710562799999,0.4780842152000004,2,G3,444.44600000000025,4.068800000000002,127.31680000000004,34.0,6.0,2.0,6.0,1.0,162.0,4.0,0.0,2.0,6.0,120.32,193.37666168241756,1.6818491814256291,1525.7271044880151,1,7742,training
-A-5801,2-ethylhexyl (2-methylbutan-2-yl)oxy carbonate,"InChI=1S/C14H28O4/c1-6-9-10-12(7-2)11-16-13(15)17-18-14(4,5)8-3/h12H,6-11H2,1-5H3",HTCRKQHJUYBQTK-UHFFFAOYSA-N,CCCCC(CC)COC(=O)OOC(C)(C)CC,-6.088238680599999,0.0,1,G1,260.374,4.476200000000004,71.19400000000006,18.0,4.0,0.0,4.0,9.0,108.0,0.0,0.0,0.0,0.0,44.760000000000005,110.91495161928816,3.804847863720168,225.8338811517707,1,7742,training
-A-5808,strontium bis{5-chloro-2-[(2-hydroxy-1-naphthyl)diazenyl]-4-methylbenzenesulfonate},"InChI=1S/2C17H13ClN2O4S.Sr/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,19H,1H3,(H,22,23,24);/q;;+2/p-2/b2*20-17-;",MRCCXHYDYMQBJW-MAKDUZDQSA-L,[Sr++].Cc1cc(N\N=C\2C(=O)C=Cc3ccccc23)c(cc1Cl)[S]([O-])(=O)=O.Cc4cc(N\N=C\5C(=O)C=Cc6ccccc56)c(cc4Cl)[S]([O-])(=O)=O,-7.6228592843,0.0,1,G1,839.2460000000001,5.548440000000005,195.3437999999997,51.0,12.0,2.0,17.0,6.0,256.0,4.0,0.0,2.0,6.0,197.32,340.27255550188795,2.243076845362726e-07,2261.317942691076,1,7742,training
-A-5811,"octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate","InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3",SSDSCDGVMJFTEQ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-8.2701498682,0.9949886902237852,3,G4,530.8780000000003,10.724499999999992,164.33279999999965,38.0,3.0,1.0,3.0,20.0,220.0,1.0,0.0,0.0,1.0,46.53,236.08402551874536,2.131331311862653,731.3600463441553,1,7742,training
-A-5812,"2-[(E)-2-(2,5-dichloro-4-{2,5-dichloro-4-[(E)-2-{1-[(2,4-dimethylphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]phenyl}phenyl)diazen-1-yl]-N-(2,4-dimethylphenyl)-3-oxobutanamide","InChI=1S/C36H32Cl4N6O4/c1-17-7-9-29(19(3)11-17)41-35(49)33(21(5)47)45-43-31-15-25(37)23(13-27(31)39)24-14-28(40)32(16-26(24)38)44-46-34(22(6)48)36(50)42-30-10-8-18(2)12-20(30)4/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)",GPWXTTPSHZOIKO-UHFFFAOYSA-N,CC(=O)C(N=Nc1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)C(=O)Nc4ccc(C)cc4C,-8.4626870474,0.0,1,G1,754.502,10.560879999999996,198.9793999999996,50.0,8.0,2.0,14.0,11.0,258.0,4.0,0.0,0.0,4.0,141.77999999999997,308.83442447434425,1.551095934674782,1935.2603661997132,1,7742,training
-A-5813,2-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-{1-[(2-methoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]phenyl}phenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanamide,"InChI=1S/C34H30Cl2N6O6/c1-19(43)31(33(45)37-27-9-5-7-11-29(27)47-3)41-39-25-15-13-21(17-23(25)35)22-14-16-26(24(36)18-22)40-42-32(20(2)44)34(46)38-28-10-6-8-12-30(28)48-4/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)",VTGOEJALMFECDQ-UHFFFAOYSA-N,COc1ccccc1NC(=O)C(N=Nc2ccc(cc2Cl)c3ccc(N=NC(C(C)=O)C(=O)Nc4ccccc4OC)c(Cl)c3)C(C)=O,-8.4235961938,0.0,1,G1,689.5560000000002,8.037600000000007,183.1153999999996,48.0,10.0,2.0,14.0,13.0,246.0,4.0,0.0,0.0,4.0,160.23999999999998,285.7250982508015,1.4753095483378758,1777.956216548624,1,7742,training
-A-5818,"1,4-diamino-2,3-diphenoxy-9,10-dihydroanthracene-9,10-dione","InChI=1S/C26H18N2O4/c27-21-19-20(24(30)18-14-8-7-13-17(18)23(19)29)22(28)26(32-16-11-5-2-6-12-16)25(21)31-15-9-3-1-4-10-15/h1-14H,27-28H2",NZTGGRGGJFCKGG-UHFFFAOYSA-N,Nc1c(Oc2ccccc2)c(Oc3ccccc3)c(N)c4C(=O)c5ccccc5C(=O)c14,-8.2716565948,0.0283099171484699,3,G5,422.4400000000002,5.211000000000004,121.60580000000004,32.0,6.0,2.0,6.0,4.0,156.0,4.0,0.0,1.0,5.0,104.64,183.55665486607975,1.7617061386059107,1260.4730148121669,1,7742,training
-A-5819,"diethyl 4,4'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate)","InChI=1S/C36H28Cl2N8O6/c1-3-51-35(49)31-29(33(47)45(43-31)23-11-7-5-8-12-23)41-39-27-17-15-21(19-25(27)37)22-16-18-28(26(38)20-22)40-42-30-32(36(50)52-4-2)44-46(34(30)48)24-13-9-6-10-14-24/h5-20,29-30H,3-4H2,1-2H3",PLYDMIIYRWUYBP-UHFFFAOYSA-N,CCOC(=O)C1=NN(C(=O)C1N=Nc2ccc(cc2Cl)c3ccc(N=NC4C(=O)N(N=C4C(=O)OCC)c5ccccc5)c(Cl)c3)c6ccccc6,-8.5265601286,0.0,1,G1,739.5760000000002,7.496800000000007,194.4979999999996,52.0,12.0,0.0,16.0,11.0,262.0,4.0,0.0,2.0,6.0,167.37999999999997,306.5941801579171,1.193752609844993,2007.5767575493555,1,7742,training
-A-5823,"2-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-{1-[(2,4-dimethylphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]phenyl}phenyl)diazen-1-yl]-N-(2,4-dimethylphenyl)-3-oxobutanamide; N-(4-chloro-2,5-dimethoxyphenyl)-2-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-{1-[(2,4-dimethylphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-oxobutanamide; N-(4-chloro-2,5-dimethoxyphenyl)-2-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-{1-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-oxobutanamide","InChI=1S/C36H32Cl4N6O8.C36H33Cl3N6O6.C36H34Cl2N6O4/c1-17(47)33(35(49)41-27-15-29(51-3)23(39)13-31(27)53-5)45-43-25-9-7-19(11-21(25)37)20-8-10-26(22(38)12-20)44-46-34(18(2)48)36(50)42-28-16-30(52-4)24(40)14-32(28)54-6;1-18-7-10-27(19(2)13-18)40-35(48)33(20(3)46)44-42-28-11-8-22(14-24(28)37)23-9-12-29(25(38)15-23)43-45-34(21(4)47)36(49)41-30-17-31(50-5)26(39)16-32(30)51-6;1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50);7-17,33-34H,1-6H3,(H,40,48)(H,41,49);7-18,33-34H,1-6H3,(H,39,47)(H,40,48)",GRQXGJNOPVEUOS-UHFFFAOYSA-N,COc1cc(NC(=O)C(N=Nc2ccc(cc2Cl)c3ccc(N=NC(C(C)=O)C(=O)Nc4ccc(C)cc4C)c(Cl)c3)C(C)=O)c(OC)cc1Cl.COc5cc(NC(=O)C(N=Nc6ccc(cc6Cl)c7ccc(N=NC(C(C)=O)C(=O)Nc8cc(OC)c(Cl)cc8OC)c(Cl)c7)C(C)=O)c(OC)cc5Cl.CC(=O)C(N=Nc9ccc(cc9Cl)c%10ccc(N=NC(C(C)=O)C(=O)Nc%11ccc(C)cc%11C)c(Cl)c%10)C(=O)Nc%12ccc(C)cc%12C,-9.052340862,0.0,1,G1,2256.164999999997,27.923520000000096,592.7982000000021,153.0,30.0,6.0,45.0,39.0,792.0,12.0,0.0,0.0,12.0,480.72,923.5377905996236,2.342937608999669e-07,7305.156878506541,1,7742,training
-A-5824,8-methylnonyl methacrylate,"InChI=1S/C14H26O2/c1-12(2)10-8-6-5-7-9-11-16-14(15)13(3)4/h12H,3,5-11H2,1-2,4H3",COCLLEMEIJQBAG-UHFFFAOYSA-N,CC(C)CCCCCCCOC(=O)C(C)=C,-6.0559466089,0.0542606890999999,2,G3,226.36,4.102300000000003,68.31300000000005,16.0,2.0,0.0,2.0,9.0,94.0,0.0,0.0,0.0,0.0,26.3,100.06896281235188,3.157736087145381,206.78088106981613,1,7742,training
-A-5829,2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanamide,"InChI=1S/C17H15ClN4O5/c1-10(23)16(17(24)19-13-5-3-4-6-15(13)27-2)21-20-12-8-7-11(18)9-14(12)22(25)26/h3-9,16H,1-2H3,(H,19,24)",QPHCXDDGQQLPIM-UHFFFAOYSA-N,COc1ccccc1NC(=O)C(N=Nc2ccc(Cl)cc2[N+]([O-])=O)C(C)=O,-7.3063783536,0.0,1,G1,390.7830000000001,3.9368000000000025,98.71510000000004,27.0,7.0,1.0,10.0,7.0,140.0,2.0,0.0,0.0,2.0,123.26,158.70267930461705,2.278791359548572,915.946819528578,1,7742,training
-A-5832,barium(2+) ion bis(5-chloro-4-ethyl-2-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]benzene-1-sulfonate),"InChI=1S/2C18H15ClN2O4S.Ba/c2*1-2-11-9-15(17(10-14(11)19)26(23,24)25)20-21-18-13-6-4-3-5-12(13)7-8-16(18)22;/h2*3-10,20H,2H2,1H3,(H,23,24,25);/q;;+2/p-2/b2*21-18+;",UHQRNRDFXWNMTG-SJZRJVDOSA-L,[Ba++].CCc1cc(N\N=C/2C(=O)C=Cc3ccccc23)c(cc1Cl)[S]([O-])(=O)=O.CCc4cc(N\N=C/5C(=O)C=Cc6ccccc56)c(cc4Cl)[S]([O-])(=O)=O,-5.692860180299999,0.9035574731500002,2,G2,917.008,6.056400000000005,204.62579999999969,53.0,12.0,2.0,17.0,8.0,268.0,4.0,0.0,2.0,6.0,197.32,356.19058450421187,2.3229628798412466e-07,2295.868781520567,1,7742,training
-A-5835,"4-[(E)-2-[2-chloro-5-(trifluoromethyl)phenyl]diazen-1-yl]-N-(2,5-dichloro-4-{4-[(E)-2-[2-chloro-5-(trifluoromethyl)phenyl]diazen-1-yl]-3-hydroxynaphthalene-2-amido}phenyl)-3-hydroxynaphthalene-2-carboxamide","InChI=1S/C42H22Cl4F6N6O4/c43-27-11-9-21(41(47,48)49)15-33(27)55-57-35-23-7-3-1-5-19(23)13-25(37(35)59)39(61)53-31-17-30(46)32(18-29(31)45)54-40(62)26-14-20-6-2-4-8-24(20)36(38(26)60)58-56-34-16-22(42(50,51)52)10-12-28(34)44/h1-18,55-56H,(H,53,61)(H,54,62)/b57-35-,58-36+",FXXSGZBPAJRJHH-ZOZQPSRMSA-N,FC(F)(F)c1ccc(Cl)c(N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4cc(Cl)c(NC(=O)C5=Cc6ccccc6C(=N/Nc7cc(ccc7Cl)C(F)(F)F)\C5=O)cc4Cl)c1,-7.6922433716,0.0,1,G1,930.476,11.179799999999991,225.80079999999975,62.0,8.0,4.0,20.0,8.0,314.0,5.0,0.0,2.0,7.0,141.12,365.4309484169668,1.105171991061688,2682.445856451459,1,7742,training
-A-5836,"dibenzylbenzene, ar-methyl derivative","InChI=1S/C21H20/c1-17-9-8-14-20(15-18-10-4-2-5-11-18)21(17)16-19-12-6-3-7-13-19/h2-14H,15-16H2,1H3",PKQYSCBUFZOAPE-UHFFFAOYSA-N,Cc1cccc(Cc2ccccc2)c1Cc3ccccc3,-7.179920248999999,0.0,1,G1,272.391,5.176620000000004,89.67500000000004,21.0,0.0,0.0,0.0,4.0,104.0,3.0,0.0,0.0,3.0,0.0,126.64041787481489,1.9215259782478824,696.6178576223145,1,7742,training
-A-5838,Cobaltous carbonate,"InChI=1S/CH2O3.Co/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2",ZOTKGJBKKKVBJZ-UHFFFAOYSA-L,[Co++].[O-]C([O-])=O,-4.8375365922,1.00762372152406,16,G4,118.941,-2.4495000000000005,5.396,5.0,3.0,0.0,4.0,0.0,31.0,0.0,0.0,0.0,0.0,63.19,38.809274113727895,0.0,29.87430298092722,1,7742,training
-A-5839,"2-[(E)-2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl]benzoic acid","InChI=1S/C18H15N5O5/c1-9(24)15(23-22-12-5-3-2-4-11(12)17(26)27)16(25)19-10-6-7-13-14(8-10)21-18(28)20-13/h2-8,15H,1H3,(H,19,25)(H,26,27)(H2,20,21,28)",YMFWVWDPPIWORA-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccccc1C(O)=O)C(=O)Nc2ccc3NC(=O)Nc3c2,-7.330901470700001,0.0,1,G1,381.34800000000007,2.2344,99.93540000000004,28.0,6.0,4.0,10.0,6.0,142.0,3.0,0.0,0.0,3.0,156.83999999999995,156.86064301170828,1.8278573002965857,1160.382752912704,1,7742,training
-A-5841,"2,2'-[ethylenebis(oxyphenyl-2,1-eneazo)]bis[N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutyramide","InChI=1S/C36H32N10O8/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52)",PUNNQKXGKNOLTB-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccccc1OCCOc2ccccc2N=NC(C(C)=O)C(=O)Nc3ccc4NC(=O)Nc4c3)C(=O)Nc5ccc6NC(=O)Nc6c5,-7.634485568300001,0.0,1,G1,732.7139999999999,4.843600000000002,196.94219999999976,54.0,12.0,6.0,18.0,15.0,274.0,6.0,0.0,0.0,6.0,257.54,303.66255586451786,1.055766426231253,2372.150185789324,1,7742,training
-A-5842,"4-[(E)-2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxy-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide","InChI=1S/C24H15Cl2N5O3/c25-13-5-7-17(26)19(10-13)30-31-21-15-4-2-1-3-12(15)9-16(22(21)32)23(33)27-14-6-8-18-20(11-14)29-24(34)28-18/h1-11,30H,(H,27,33)(H2,28,29,34)/b31-21-",RDSIMJMOMMJYEH-YQYKVWLJSA-N,Clc1ccc(Cl)c(N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4ccc5NC(=O)Nc5c4)c1,-7.461800321799999,0.0,1,G1,492.3220000000002,4.584000000000003,133.59679999999997,34.0,5.0,4.0,10.0,4.0,168.0,4.0,0.0,1.0,5.0,119.20999999999998,201.8416224787964,1.4773922628450773,1599.7039537366154,1,7742,training
-A-5843,calcium bis(4-[(E)-2-{1-[(2-chlorophenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]-3-nitrobenzene-1-sulfonate),"InChI=1S/C16H13ClN4O7S.Ca/c1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25;/h2-8,15H,1H3,(H,18,23)(H,26,27,28);/q;+2/p-1",HNZWXYKISSJTJE-UHFFFAOYSA-M,[Ca++].CC(=O)C(N=Nc1ccc(cc1[N+]([O-])=O)[S]([O-])(=O)=O)C(=O)Nc2ccccc2Cl,-5.4514607628,0.0,1,G1,479.8910000000002,2.4515,105.8803,30.0,9.0,1.0,14.0,7.0,152.0,2.0,0.0,0.0,2.0,171.23,204.9685959659784,4.499994076508047e-06,1124.326671975538,1,7742,training
-A-5849,hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate,"InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3",FDATWRLUYRHCJE-UHFFFAOYSA-N,CCCCCCOC(=O)c1ccccc1C(=O)c2ccc(cc2O)N(CC)CC,-7.3952335385,0.1020599913499999,2,G3,397.5150000000002,5.2065000000000055,115.96680000000006,29.0,5.0,1.0,5.0,11.0,156.0,2.0,0.0,0.0,2.0,66.84,172.85845955031414,2.2025575725499165,827.3804141469542,1,7742,training
-A-5852,Cobaltous 2-ethylhexanoate,"InChI=1S/2C8H16O2.Co/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2",QAEKNCDIHIGLFI-UHFFFAOYSA-L,[Co++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O,-5.347977516,1.9463750441752412,12,G4,345.34500000000014,1.9029,76.62600000000006,21.0,4.0,0.0,5.0,10.0,127.0,0.0,0.0,0.0,0.0,80.25999999999999,139.45075908325003,-2.945454481041324e-07,230.6615312216908,1,7742,training
-A-5853,"2,3-dibutyl 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate","InChI=1S/C17H20Cl6O4/c1-3-5-7-26-13(24)9-10(14(25)27-8-6-4-2)16(21)12(19)11(18)15(9,20)17(16,22)23/h9-10H,3-8H2,1-2H3",UJAHPBDUQZFDLA-UHFFFAOYSA-N,CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl,-7.5095589026,0.0,1,G1,501.061,5.750900000000004,109.05100000000002,27.0,4.0,0.0,10.0,8.0,154.0,0.0,1.0,2.0,2.0,52.60000000000001,188.24679153932397,2.4706119453154725,599.3348877405435,1,7742,training
-A-5863,"2,9-dichloro-5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione","InChI=1S/C20H10Cl2N2O2/c21-9-1-3-15-11(5-9)19(25)13-8-18-14(7-17(13)23-15)20(26)12-6-10(22)2-4-16(12)24-18/h1-8H,(H,23,25)(H,24,26)",XPZQBGDNVOHQIS-UHFFFAOYSA-N,Clc1ccc2Nc3cc4C(=O)c5cc(Cl)ccc5Nc4cc3C(=O)c2c1,-7.4198053963,0.0,1,G1,381.2180000000001,4.982800000000002,107.72740000000002,26.0,2.0,2.0,6.0,0.0,126.0,5.0,0.0,0.0,5.0,65.72,155.52693386218166,1.998695921990577,1384.3691615245543,1,7742,training
-A-5864,"3-oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-[(E)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]butanamide","InChI=1S/C18H14F3N5O3/c1-9(27)15(26-25-12-5-3-2-4-11(12)18(19,20)21)16(28)22-10-6-7-13-14(8-10)24-17(29)23-13/h2-8,15H,1H3,(H,22,28)(H2,23,24,29)",VBNVBMNKUIJLPP-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccccc1C(F)(F)F)C(=O)Nc2ccc3NC(=O)Nc3c2,-7.455526832999999,0.0,1,G1,405.33600000000007,3.5550000000000006,97.97810000000004,29.0,5.0,3.0,11.0,5.0,150.0,3.0,0.0,0.0,3.0,119.54,160.40149336824717,1.837547264852792,1163.2483544195736,1,7742,training
-A-5865,"bis(2-chloroethyl) 3,3'-[(2,5-dimethyl-p-phenylene)bis[iminocarbonyl(2-hydroxy-1,3-naphthylene)azo]]di-p-toluate","InChI=1S/C50H42Cl2N6O8/c1-27-16-17-33(49(63)65-20-18-51)26-41(27)55-57-43-34-13-7-5-11-31(34)24-37(45(43)59)47(61)53-39-22-30(4)40(23-29(39)3)54-48(62)38-25-32-12-6-8-14-35(32)44(46(38)60)58-56-42-28(2)10-9-15-36(42)50(64)66-21-19-52/h5-17,22-26,55-56H,18-21H2,1-4H3,(H,53,61)(H,54,62)/b57-43+,58-44-",XTBJBXBNPQDSCC-JRDITHOPSA-N,Cc1ccc(cc1N\N=C2\C(=O)C(=Cc3ccccc23)C(=O)Nc4cc(C)c(NC(=O)C5=Cc6ccccc6C(=N/Nc7c(C)cccc7C(=O)OCCCl)/C5=O)cc4C)C(=O)OCCCl,-7.814241028500001,0.0,1,G1,925.8259999999998,8.553480000000006,256.7097999999995,66.0,12.0,4.0,16.0,14.0,334.0,5.0,0.0,2.0,7.0,193.72,389.3008751199202,1.094077781912686,2974.445629067095,1,7742,training
-A-5866,"2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanamide","InChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)",DLQMNSDNQWLFSS-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(Cl)cc1[N+]([O-])=O)C(=O)Nc2ccc3NC(=O)Nc3c2,-7.473779876699999,0.0,1,G1,416.78100000000006,3.0977999999999994,104.64050000000002,29.0,7.0,3.0,12.0,6.0,148.0,3.0,0.0,0.0,3.0,162.67999999999998,166.4961869944533,1.8412949828031653,1214.489011483136,1,7742,training
-A-5868,10-[(2-methylprop-2-enoyl)oxy]decyl 2-methylprop-2-enoate,"InChI=1S/C18H30O4/c1-15(2)17(19)21-13-11-9-7-5-6-8-10-12-14-22-18(20)16(3)4/h1,3,5-14H2,2,4H3",LRZPQLZONWIQOJ-UHFFFAOYSA-N,CC(=C)C(=O)OCCCCCCCCCCOC(=O)C(C)=C,-6.3502060506,0.0,1,G1,310.434,4.345800000000004,88.48200000000006,22.0,4.0,0.0,4.0,13.0,126.0,0.0,0.0,0.0,0.0,52.6,134.1141955673047,3.2090751560800093,335.2834456879055,1,7742,training
-A-5872,"4,11-dichloro-5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione","InChI=1S/C20H10Cl2N2O2/c21-13-5-1-3-9-17(13)23-15-8-12-16(7-11(15)19(9)25)24-18-10(20(12)26)4-2-6-14(18)22/h1-8H,(H,23,25)(H,24,26)",BFEJTCHFLJECJN-UHFFFAOYSA-N,Clc1cccc2C(=O)c3cc4Nc5c(Cl)cccc5C(=O)c4cc3Nc12,-6.4573217576,0.0,1,G1,381.2180000000001,4.982800000000002,107.72740000000005,26.0,2.0,2.0,6.0,0.0,126.0,5.0,0.0,0.0,5.0,65.72,155.52693386218164,2.042772422360187,1384.369161524554,1,7742,training
-A-5875,2-[(E)-2-(4-methyl-2-nitrophenyl)diazen-1-yl]-3-oxo-N-phenylbutanamide,"InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,18,23)",MFYSUUPKMDJYPF-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(C)cc1[N+]([O-])=O)C(=O)Nc2ccccc2,-7.4179683662,0.0,1,G1,340.339,3.5832200000000016,91.8901,25.0,6.0,1.0,8.0,6.0,128.0,2.0,0.0,0.0,2.0,114.03,143.2858678482285,2.2452940318549746,833.7964208305007,1,7742,training
-A-5883,decanoyl decaneperoxoate,"InChI=1S/C20H38O4/c1-3-5-7-9-11-13-15-17-19(21)23-24-20(22)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3",XJOBOFWTZOKMOH-UHFFFAOYSA-N,CCCCCCCCCC(=O)OOC(=O)CCCCCCCCC,-6.4497523604,0.0,1,G1,342.5200000000002,6.269200000000007,97.40400000000008,24.0,4.0,0.0,4.0,16.0,142.0,0.0,0.0,0.0,0.0,52.6,148.1525811762048,3.3411574738989427,272.0139738560716,1,7742,training
-A-5884,4-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-methylphenyl)-2-naphthamide,"InChI=1S/C24H17ClN4O4/c1-14-6-2-5-9-19(14)26-24(31)18-12-15-7-3-4-8-17(15)22(23(18)30)28-27-20-11-10-16(25)13-21(20)29(32)33/h2-13,27H,1H3,(H,26,31)/b28-22-",FDLZXQOOTWLAOB-SLMZUGIISA-N,Cc1ccccc1NC(=O)C2=Cc3ccccc3C(=N/Nc4ccc(Cl)cc4[N+]([O-])=O)/C2=O,-7.5632144901,0.0,1,G1,460.8770000000001,4.977620000000003,127.5008,33.0,6.0,2.0,9.0,5.0,164.0,3.0,0.0,1.0,4.0,113.7,193.28427905507135,1.7070881818761272,1364.0751290313078,1,7742,training
-A-5894,"calcium bis(3-(3-{2-[(1Z)-3-[(4-methoxyphenyl)carbamoyl]-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}-4-methylbenzamido)benzene-1-sulfonate)","InChI=1S/2C32H26N4O7S.Ca/c2*1-19-10-11-21(31(38)34-23-7-5-8-25(18-23)44(40,41)42)17-28(19)35-36-29-26-9-4-3-6-20(26)16-27(30(29)37)32(39)33-22-12-14-24(43-2)15-13-22;/h2*3-18,35H,1-2H3,(H,33,39)(H,34,38)(H,40,41,42);/q;;+2/p-2/b2*36-29-;",MVOVSLDNNBTJIE-CHTASWDYSA-L,[Ca++].COc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc4cc(ccc4C)C(=O)Nc5cccc(c5)[S]([O-])(=O)=O)C2=O)cc1.COc6ccc(NC(=O)C7=Cc8ccccc8/C(=N/Nc9cc(ccc9C)C(=O)Nc%10cccc(c%10)[S]([O-])(=O)=O)C7=O)cc6,-7.050931182699999,0.0,1,G1,1259.358,8.781240000000004,335.2476000000006,89.0,18.0,6.0,25.0,16.0,444.0,8.0,0.0,2.0,10.0,332.17999999999995,539.8844523628132,2.275555410062232e-07,4227.51451087675,1,7742,training
-A-5895,4-[(E)-2-(4-carbamoylphenyl)diazen-1-yl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide,"InChI=1S/C26H22N4O4/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32/h3-15,29H,2H2,1H3,(H2,27,32)(H,28,33)/b30-23+",PYUYQYBDJFMFTH-JJKYIXSRSA-N,CCOc1ccccc1NC(=O)C2=Cc3ccccc3C(=N/Nc4ccc(cc4)C(N)=O)\C2=O,-7.581973548400001,0.0,1,G1,454.4860000000002,3.605200000000001,130.78630000000007,34.0,6.0,3.0,8.0,7.0,170.0,3.0,0.0,1.0,4.0,122.88,195.67287936104648,1.6334356970113693,1326.6371005776964,1,7742,training
-A-5896,3-hydroxy-4-[(2-methyl-5-nitrophenyl)diazenyl]-N-phenyl-2-naphthamide,"InChI=1S/C24H18N4O4/c1-15-11-12-18(28(31)32)14-21(15)26-27-22-19-10-6-5-7-16(19)13-20(23(22)29)24(30)25-17-8-3-2-4-9-17/h2-14,26H,1H3,(H,25,30)/b27-22-",HVBDWKMAUMVFIY-QYQHSDTDSA-N,Cc1ccc(cc1N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4ccccc4)[N+]([O-])=O,-7.5579677799,0.0,1,G1,426.4320000000002,4.324220000000003,122.49080000000004,32.0,6.0,2.0,8.0,5.0,158.0,3.0,0.0,1.0,4.0,113.70000000000002,182.9810128281897,1.6911131102648451,1296.3611803302576,1,7742,training
-A-5898,"2-[(E)-2-(4-nitrophenyl)diazen-1-yl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanamide","InChI=1S/C17H14N6O5/c1-9(24)15(22-21-10-2-5-12(6-3-10)23(27)28)16(25)18-11-4-7-13-14(8-11)20-17(26)19-13/h2-8,15H,1H3,(H,18,25)(H2,19,20,26)",HXXOOSWHCMYQQV-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(cc1)[N+]([O-])=O)C(=O)Nc2ccc3NC(=O)Nc3c2,-7.5255403409,0.0,1,G1,382.33600000000007,2.4444,99.63050000000004,28.0,7.0,3.0,11.0,6.0,142.0,3.0,0.0,0.0,3.0,162.67999999999998,156.19292076757165,1.7594066928632683,1144.8044001075198,1,7742,training
-A-5899,"N-(3-chloro-4-{4-[(E)-2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-amido}phenyl)-4-[(E)-2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxamide","InChI=1S/C40H23Cl5N6O4/c41-22-9-12-29(43)33(17-22)48-50-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)46-24-11-14-32(31(45)19-24)47-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)51-49-34-18-23(42)10-13-30(34)44/h1-19,48-49H,(H,46,54)(H,47,55)/b50-35+,51-36+",QCLKBJKESKISHE-ZRFMCYSTSA-N,Clc1ccc(Cl)c(N\N=C2\C(=O)C(=Cc3ccccc23)C(=O)Nc4ccc(NC(=O)C5=Cc6ccccc6C(=N/Nc7cc(Cl)ccc7Cl)\C5=O)c(Cl)c4)c1,-7.869298263099999,0.0,1,G1,828.9269999999999,9.795599999999997,220.80679999999975,55.0,8.0,4.0,15.0,8.0,272.0,5.0,0.0,2.0,7.0,141.12,338.0111179974979,1.084691611076288,2601.016335700706,1,7742,training
-A-5901,12-[(2-methylprop-2-enoyl)oxy]dodecyl 2-methylprop-2-enoate,"InChI=1S/C20H34O4/c1-17(2)19(21)23-15-13-11-9-7-5-6-8-10-12-14-16-24-20(22)18(3)4/h1,3,5-16H2,2,4H3",HYQASEVIBPSPMK-UHFFFAOYSA-N,CC(=C)C(=O)OCCCCCCCCCCCCOC(=O)C(C)=C,-7.484220297999999,0.0,1,G1,338.48800000000006,5.126000000000005,97.71600000000008,24.0,4.0,0.0,4.0,15.0,138.0,0.0,0.0,0.0,0.0,52.6,146.84407979609796,3.1786627519829893,360.443029141273,1,7742,training
-A-5909,"N-(4-carbamoylphenyl)-4-[(E)-2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl]benzamide","InChI=1S/C25H21N7O5/c1-13(33)21(24(36)28-18-10-11-19-20(12-18)30-25(37)29-19)32-31-17-8-4-15(5-9-17)23(35)27-16-6-2-14(3-7-16)22(26)34/h2-12,21H,1H3,(H2,26,34)(H,27,35)(H,28,36)(H2,29,30,37)",PXMLTVJEYHGPEH-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(cc1)C(=O)Nc2ccc(cc2)C(N)=O)C(=O)Nc3ccc4NC(=O)Nc4c3,-6.672808805599999,0.0,1,G1,499.4870000000002,2.8873999999999995,135.88920000000005,37.0,7.0,5.0,12.0,8.0,186.0,4.0,0.0,0.0,4.0,191.73,208.53972056063736,1.4040493831297949,1584.480140409259,1,7742,training
-A-5918,"2,2'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis[N-(4-ethoxyphenyl)-3-oxobutanamide]","InChI=1S/C36H34Cl2N6O6/c1-5-49-27-13-9-25(10-14-27)39-35(47)33(21(3)45)43-41-31-17-7-23(19-29(31)37)24-8-18-32(30(38)20-24)42-44-34(22(4)46)36(48)40-26-11-15-28(16-12-26)50-6-2/h7-20,33-34H,5-6H2,1-4H3,(H,39,47)(H,40,48)",LNBRYDZEIVHGHO-UHFFFAOYSA-N,CCOc1ccc(NC(=O)C(N=Nc2ccc(cc2Cl)c3ccc(N=NC(C(C)=O)C(=O)Nc4ccc(OCC)cc4)c(Cl)c3)C(C)=O)cc1,-7.830582616799999,0.0,1,G1,717.61,8.817800000000002,192.34939999999955,50.0,10.0,2.0,14.0,15.0,258.0,4.0,0.0,0.0,4.0,160.23999999999998,298.4549824795948,1.4299951008666916,1776.632090039284,1,7742,training
-A-5920,"5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione","InChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)",NRCMAYZCPIVABH-UHFFFAOYSA-N,O=C1c2ccccc2Nc3cc4C(=O)c5ccccc5Nc4cc13,-7.481773695499999,0.0,1,G1,312.32800000000003,3.676000000000001,97.70740000000002,24.0,2.0,2.0,4.0,0.0,114.0,5.0,0.0,0.0,5.0,65.72,134.92040140841831,2.0481360451998234,1284.669465191438,1,7742,training
-A-5921,4-chloro-N-(3-chloro-2-methylphenyl)-3-[(E)-2-{1-[(5-chloro-4-{2-[(E)-2-{2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl}diazen-1-yl]-3-oxobutanamido}-2-methylphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]benzamide,"InChI=1S/C43H35Cl5N8O6/c1-20-16-35(52-43(62)39(24(5)58)56-54-37-18-26(13-15-30(37)47)41(60)50-33-11-7-9-28(45)22(33)3)31(48)19-34(20)51-42(61)38(23(4)57)55-53-36-17-25(12-14-29(36)46)40(59)49-32-10-6-8-27(44)21(32)2/h6-19,38-39H,1-5H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)",PFTIMORLWNOYIQ-UHFFFAOYSA-N,CC(=O)C(N=Nc1cc(ccc1Cl)C(=O)Nc2cccc(Cl)c2C)C(=O)Nc3cc(Cl)c(NC(=O)C(N=Nc4cc(ccc4Cl)C(=O)Nc5cccc(Cl)c5C)C(C)=O)cc3C,-7.9717711074,0.0,1,G1,937.0679999999998,11.743459999999988,242.6067999999996,62.0,10.0,4.0,19.0,14.0,318.0,5.0,0.0,0.0,5.0,199.98,379.9824955889902,1.26953263225915,2525.0998418685635,1,7742,training
-A-5922,N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[(E)-2-[2-methoxy-5-(phenylcarbamoyl)phenyl]diazen-1-yl]naphthalene-2-carboxamide,"InChI=1S/C32H25ClN4O4/c1-19-12-14-22(33)18-26(19)35-32(40)25-16-20-8-6-7-11-24(20)29(30(25)38)37-36-27-17-21(13-15-28(27)41-2)31(39)34-23-9-4-3-5-10-23/h3-18,36H,1-2H3,(H,34,39)(H,35,40)/b37-29-",XBIDLTIKWLPFIC-GPFIVKHLSA-N,COc1ccc(cc1N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4cc(Cl)ccc4C)C(=O)Nc5ccccc5,-7.7520707385,0.0,1,G1,565.0290000000002,6.330320000000004,161.7935999999997,41.0,6.0,3.0,9.0,7.0,204.0,4.0,0.0,1.0,5.0,108.89,241.24321128058747,1.4453144899632726,1731.175032085495,1,7742,training
-A-5923,"1,2-Benzenedicarboxylic acid, benzyl C7-9-branched and linear alkyl esters","InChI=1S/C23H28O4/c1-2-3-4-5-6-12-17-26-22(24)20-15-10-11-16-21(20)23(25)27-18-19-13-8-7-9-14-19/h7-11,13-16H,2-6,12,17-18H2,1H3",WHHSHXMIKFVAEK-UHFFFAOYSA-N,CCCCCCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2,-8.2876520693,0.4888618026499998,2,G3,368.4730000000001,5.5609000000000055,105.66200000000003,27.0,4.0,0.0,4.0,11.0,144.0,2.0,0.0,0.0,2.0,52.60000000000001,161.05299524302498,1.841431163941236,709.3281043531855,1,7742,training
-A-5924,2-[(E)-2-(4-methoxy-2-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanamide,"InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-14-6-4-5-7-16(14)28-3)21-20-13-9-8-12(27-2)10-15(13)22(25)26/h4-10,17H,1-3H3,(H,19,24)",UFORAEIAYCSGCR-UHFFFAOYSA-N,COc1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2OC)c(c1)[N+]([O-])=O,-8.3082430527,0.0,1,G1,386.36400000000015,3.2920000000000007,100.25710000000004,28.0,8.0,1.0,10.0,8.0,146.0,2.0,0.0,0.0,2.0,132.49,159.8779004216389,2.28737563375386,928.041884622406,1,7742,training
-A-5925,"3-hydroxy-4-[(E)-2-[2-methoxy-5-(phenylcarbamoyl)phenyl]diazen-1-yl]-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide","InChI=1S/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,37H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)/b38-28-",FUKXNOBSWGZIKZ-AWYAZMPSSA-N,COc1ccc(cc1N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4ccc5NC(=O)Nc5c4)C(=O)Nc6ccccc6,-8.4790833317,0.0,1,G1,572.5810000000002,4.538100000000002,164.5239999999998,43.0,7.0,5.0,11.0,7.0,212.0,5.0,0.0,1.0,6.0,157.53999999999996,243.84699797304893,1.2827187439948913,2023.167254578481,1,7742,training
-A-5929,"4-[(E)-2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide","InChI=1S/C24H17Cl2N3O3/c1-32-21-9-5-4-8-19(21)27-24(31)17-12-14-6-2-3-7-16(14)22(23(17)30)29-28-20-13-15(25)10-11-18(20)26/h2-13,28H,1H3,(H,27,31)/b29-22+",FRVRYQDYZFDWNR-QUPMIFSKSA-N,COc1ccccc1NC(=O)C2=Cc3ccccc3C(=N/Nc4cc(Cl)ccc4Cl)\C2=O,-8.4645677849,0.0,1,G1,466.3240000000001,5.423000000000003,127.6714,32.0,5.0,2.0,8.0,5.0,160.0,3.0,0.0,1.0,4.0,79.78999999999999,194.0481147889601,1.6929904459693188,1284.9859996578173,1,7742,training
-A-5930,"2-{[(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)carbamoyl]formamido}ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate","InChI=1S/C40H60N2O8/c1-37(2,3)27-21-25(22-28(33(27)45)38(4,5)6)13-15-31(43)49-19-17-41-35(47)36(48)42-18-20-50-32(44)16-14-26-23-29(39(7,8)9)34(46)30(24-26)40(10,11)12/h21-24,45-46H,13-20H2,1-12H3,(H,41,47)(H,42,48)",OXWDLAHVJDUQJM-UHFFFAOYSA-N,CC(C)(C)c1cc(CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,-8.6670954079,0.0,1,G1,696.926,6.172000000000007,195.5929999999993,50.0,8.0,4.0,10.0,12.0,278.0,2.0,0.0,0.0,2.0,151.26,298.268247259463,1.737665818226798,1346.7712079335477,1,7742,training
-A-5932,isohexadecyl 12-[(1-oxooctadecyl)oxy]octadecanoate,"InChI=1S/C52H102O4/c1-5-7-9-11-12-13-14-15-16-17-20-23-30-35-41-47-52(54)56-50(44-38-10-8-6-2)45-39-33-28-24-25-29-34-40-46-51(53)55-48-42-36-31-26-21-18-19-22-27-32-37-43-49(3)4/h49-50H,5-48H2,1-4H3",OUZJJDFOKSDCHY-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C,-8.755372465299999,0.0,1,G1,791.3839999999996,17.911499999999975,245.55599999999876,56.0,4.0,0.0,4.0,47.0,334.0,0.0,0.0,0.0,0.0,52.60000000000001,351.9014335211576,3.6995569445829215,778.7890102918893,1,7742,training
-A-5937,2-(hydroxymethyl)-2-[(oleoyloxy)methyl]butyl octadec-9-enoate (non-preferred name),"InChI=1S/C42H78O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,43H,4-18,23-39H2,1-3H3/b21-19-,22-20-",NKSZWBYBTXAALC-WRBBJXAJSA-N,CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCC\C=C/CCCCCCCC,-8.7211960386,0.0,1,G1,663.0809999999999,12.53649999999998,200.63179999999923,47.0,5.0,1.0,5.0,36.0,276.0,0.0,0.0,0.0,0.0,72.83000000000001,291.6670400650192,3.8065576798592144,681.2990462856768,1,7742,training
-A-5940,2-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-{1-[(2-methylphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]phenyl}phenyl)diazen-1-yl]-N-(2-methylphenyl)-3-oxobutanamide,"InChI=1S/C34H30Cl2N6O4/c1-19-9-5-7-11-27(19)37-33(45)31(21(3)43)41-39-29-15-13-23(17-25(29)35)24-14-16-30(26(36)18-24)40-42-32(22(4)44)34(46)38-28-12-8-6-10-20(28)2/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)",LQZFGPJGXVFSTR-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(cc1Cl)c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3C)c(Cl)c2)C(=O)Nc4ccccc4C,-8.9148440789,0.0,1,G1,657.5580000000001,8.637240000000004,179.48539999999963,46.0,8.0,2.0,12.0,11.0,234.0,4.0,0.0,0.0,4.0,141.77999999999997,275.4980077917877,1.4747261454450316,1739.3510619694987,1,7742,training
-A-5941,"4-[(E)-2-(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]-N-(2-ethylhexyl)benzene-1-sulfonamide","InChI=1S/C25H35N5O4S/c1-5-8-10-19(7-3)17-27-35(33,34)21-13-11-20(12-14-21)28-29-23-18(4)22(16-26)24(31)30(25(23)32)15-9-6-2/h11-14,19,27,32H,5-10,15,17H2,1-4H3",GRIJBPAOIJBRSI-UHFFFAOYSA-N,CCCCC(CC)CN[S](=O)(=O)c1ccc(cc1)N=NC2=C(O)N(CCCC)C(=O)C(=C2C)C#N,-8.797313426799999,0.0,1,G1,501.6530000000004,5.444200000000005,135.83929999999998,35.0,8.0,2.0,10.0,13.0,190.0,2.0,0.0,0.0,2.0,136.91,207.1330578488761,2.25262949420969,1228.4742027394575,1,7742,training
-A-5951,"4-[(E)-2-(2,3-dichlorophenyl)diazen-1-yl]-N-(5-{4-[(E)-2-(2,3-dichlorophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-amido}naphthalen-1-yl)-3-hydroxynaphthalene-2-carboxamide","InChI=1S/C44H26Cl4N6O4/c45-31-15-7-19-35(37(31)47)51-53-39-25-11-3-1-9-23(25)21-29(41(39)55)43(57)49-33-17-5-14-28-27(33)13-6-18-34(28)50-44(58)30-22-24-10-2-4-12-26(24)40(42(30)56)54-52-36-20-8-16-32(46)38(36)48/h1-22,51-52H,(H,49,57)(H,50,58)/b53-39-,54-40+",BUYSBTOYLGJGAQ-OOJZLWMKSA-N,Clc1cccc(N\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4cccc5c(NC(=O)C6=Cc7ccccc7C(=N/Nc8cccc(Cl)c8Cl)\C6=O)cccc45)c1Cl,-9.227651248,0.0,1,G1,844.5419999999999,10.295399999999994,233.30279999999976,58.0,8.0,4.0,14.0,8.0,284.0,6.0,0.0,2.0,8.0,141.12,350.3895163023514,1.0599291653459233,2691.3456054408,1,7742,training
-A-5954,2-{2-[2-chloro-4-(3-chloro-4-{2-[2-oxo-1-(phenylcarbamoyl)propyl]diazen-1-yl}phenyl)phenyl]diazen-1-yl}-3-oxo-N-phenylbutanamide,"InChI=1S/C32H26Cl2N6O4/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24/h3-18,29-30H,1-2H3,(H,35,43)(H,36,44)",GNCOVOVCHIHPHP-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(cc1Cl)c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)C(=O)Nc4ccccc4,-9.1969385027,0.0,1,G1,629.5040000000001,8.020400000000006,170.01139999999967,44.0,8.0,2.0,12.0,11.0,222.0,4.0,0.0,0.0,4.0,141.77999999999997,262.7681235629945,1.4657333102005026,1617.622135513231,1,7742,training
-A-5958,"1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine","InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24",JAJLKEVKNDUJBG-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F,-9.1359660934,0.0,1,G1,521.064,6.659600000000003,49.68599999999999,31.0,1.0,0.0,22.0,6.0,188.0,0.0,0.0,0.0,0.0,3.24,152.89486507465668,7.517309656819621,554.8893687913524,1,7742,training
-A-5959,"2-[(E)-2-(2-chloro-4-{3-chloro-4-[(E)-2-{1-[(2,4-dimethylphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]phenyl}phenyl)diazen-1-yl]-N-(2,4-dimethylphenyl)-3-oxobutanamide","InChI=1S/C36H34Cl2N6O4/c1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)",IAFBRPFISOTXSO-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(cc1Cl)c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)C(=O)Nc4ccc(C)cc4C,-9.2920103659,0.0,1,G1,685.6120000000001,9.254080000000002,188.9593999999996,48.0,8.0,2.0,12.0,11.0,246.0,4.0,0.0,0.0,4.0,141.77999999999997,288.2278920205809,1.4723332380566303,1833.3053437444885,1,7742,training
-A-5961,"2-[(1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)oxy]ethyl ethyl carbonate","InChI=1S/C19H17NO7/c1-2-25-19(24)27-8-7-26-13-9-12(21)14-15(16(13)20)18(23)11-6-4-3-5-10(11)17(14)22/h3-6,9,21H,2,7-8,20H2,1H3",GLVDLLVMSDGVDA-UHFFFAOYSA-N,CCOC(=O)OCCOc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1N,-9.2195295624,0.0,1,G1,371.34500000000014,2.3017000000000003,94.29520000000004,27.0,8.0,2.0,8.0,5.0,140.0,2.0,0.0,1.0,3.0,125.15,153.99658741066872,1.861691785705914,935.8956764732262,1,7742,training
-A-5965,"1,3-dibromo-5-{2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl}-2-(2,3-dibromopropoxy)benzene","InChI=1S/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3",LXIZRZRTWSDLKK-UHFFFAOYSA-N,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c2cc(Br)c(OCC(Br)CBr)c(Br)c2,-9.8164351053,0.0,1,G1,943.621,10.13689999999999,159.81999999999977,31.0,2.0,0.0,10.0,10.0,172.0,2.0,0.0,0.0,2.0,18.46,250.9404476592751,2.340000902034426,785.4338481250893,1,7742,training
-A-5972,"1,4-bis(16-methylheptadecyl) 2-hydroxybutanedioate","InChI=1S/C40H78O5/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4/h36-38,41H,5-35H2,1-4H3",HGKOWIQVWAQWDS-UHFFFAOYSA-N,CC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCC(C)C,-7.992627598799999,0.0,1,G1,639.059,12.058599999999986,191.4937999999993,45.0,5.0,1.0,5.0,35.0,268.0,0.0,0.0,0.0,0.0,72.83,280.31636190059464,3.393157303764362,632.1744752985591,1,7742,training
-A-5974,Cobaltous stearate,"InChI=1S/2C18H36O2.Co/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2",AMFIJXSMYBKJQV-UHFFFAOYSA-L,[Co++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O,-5.2733987051,1.0128320108456488,4,G4,625.8850000000003,9.993099999999997,169.10599999999965,41.0,4.0,0.0,5.0,32.0,247.0,0.0,0.0,0.0,0.0,80.25999999999999,266.74960137118234,-6.876190058793677e-07,453.9723145775002,1,7742,training
-A-5977,decyl 2-ethylhexanoate,"InChI=1S/C18H36O2/c1-4-7-9-10-11-12-13-14-16-20-18(19)17(6-3)15-8-5-2/h17H,4-16H2,1-3H3",NPTQTLMUAAVGNU-UHFFFAOYSA-N,CCCCCCCCCCOC(=O)C(CC)CCCC,-8.1939864578,0.0,1,G1,284.484,5.886700000000007,86.87500000000007,20.0,2.0,0.0,2.0,14.0,120.0,0.0,0.0,0.0,0.0,26.3,126.21833430212256,3.4142312020576995,213.46376185040825,1,7742,training
-A-5978,"3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate","InChI=1S/C18H36O2/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8/h14-15H,9-13H2,1-8H3",UIVPNOBLHXUKDX-UHFFFAOYSA-N,CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C,-8.2779665867,0.0,1,G1,284.484,5.454400000000006,86.66500000000008,20.0,2.0,0.0,2.0,7.0,120.0,0.0,0.0,0.0,0.0,26.3,126.21833430212251,3.8379297609998417,280.7737975996429,1,7742,training
-A-5979,tetradecyl octadecanoate,"InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h3-31H2,1-2H3",MHXBHWLGRWOABW-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC,-8.983050454099999,0.0,1,G1,480.8620000000005,11.492199999999986,151.58299999999983,34.0,2.0,0.0,2.0,29.0,204.0,0.0,0.0,0.0,0.0,26.3,215.32752390367517,3.136019616055739,379.20833670635807,1,7742,training
-A-5982,"1-phenyldecane-1,3-dione","InChI=1S/C16H22O2/c1-2-3-4-5-9-12-15(17)13-16(18)14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3",IFQULAPKPYIHBS-UHFFFAOYSA-N,CCCCCCCC(=O)CC(=O)c1ccccc1,-5.8836966949,0.0451755276483622,3,G5,246.35,4.189000000000004,73.77250000000005,18.0,2.0,0.0,2.0,9.0,98.0,1.0,0.0,0.0,1.0,34.14,109.40386846355062,2.219603799293727,367.9431671967477,1,7742,training
-A-5992,1-[(E)-2-(4-methoxy-2-nitrophenyl)diazen-1-yl]naphthalen-2-ol,"InChI=1S/C17H13N3O4/c1-24-12-7-8-14(15(10-12)20(22)23)18-19-17-13-5-3-2-4-11(13)6-9-16(17)21/h2-10,18H,1H3/b19-17-",GUQQNFZJJXURDL-ZPHPHTNESA-N,COc1ccc(N\N=C2/C(=O)C=Cc3ccccc23)c(c1)[N+]([O-])=O,-7.9911025111,0.0,1,G1,323.3080000000001,3.015500000000001,90.29110000000004,24.0,6.0,1.0,7.0,4.0,120.0,2.0,0.0,1.0,3.0,93.82999999999998,136.96113745358414,1.9781076436876752,887.1544351018292,1,7742,training
-A-5993,2-{[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl}-4-methyl-6-(1-methylcyclohexyl)phenol,"InChI=1S/C29H40O2/c1-20-15-22(26(30)24(17-20)28(3)11-7-5-8-12-28)19-23-16-21(2)18-25(27(23)31)29(4)13-9-6-10-14-29/h15-18,30-31H,5-14,19H2,1-4H3",PHXLONCQBNATSL-UHFFFAOYSA-N,Cc1cc(Cc2cc(C)cc(c2O)C3(C)CCCCC3)c(O)c(c1)C4(C)CCCCC4,-8.146786216599999,0.0,1,G1,420.6370000000003,7.749040000000008,129.36760000000004,31.0,2.0,2.0,2.0,4.0,168.0,2.0,2.0,2.0,4.0,40.46,188.2693184676369,1.7298080791677568,866.1946880297837,1,7742,training
-A-5998,C.i. Pigment Red 179,"InChI=1S/C26H14N2O4/c1-27-23(29)15-7-3-11-13-5-9-17-22-18(26(32)28(2)25(17)31)10-6-14(20(13)22)12-4-8-16(24(27)30)21(15)19(11)12/h3-10H,1-2H3",PJQYNUFEEZFYIS-UHFFFAOYSA-N,CN1C(=O)c2ccc3c4ccc5C(=O)N(C)C(=O)c6ccc(c7ccc(C1=O)c2c37)c4c56,-7.7185099927,0.2355099082882299,3,G5,418.4080000000002,3.0370000000000017,128.05800000000002,32.0,6.0,0.0,6.0,0.0,152.0,7.0,0.0,0.0,7.0,78.14,177.7146516342313,1.9131526012910405,1886.3470521899749,1,7742,training
-A-6001,"N,N'-phenylene-1,4-bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]","InChI=1S/C40H24Cl4N6O4/c41-31-19-35(45-49-47-39(53)29-13-23-5-1-3-7-25(23)15-37(29)51)33(43)17-27(31)21-9-11-22(12-10-21)28-18-34(44)36(20-32(28)42)46-50-48-40(54)30-14-24-6-2-4-8-26(24)16-38(30)52/h1-20,51-52H,(H,45,47,53)(H,46,48,54)",NAOAIXJLSONHSA-UHFFFAOYSA-N,Oc1cc2ccccc2cc1C(=O)N=NNc3cc(Cl)c(cc3Cl)c4ccc(cc4)c5cc(Cl)c(NN=NC(=O)c6cc7ccccc7cc6O)cc5Cl,-8.0871707055,0.0,1,G1,794.4819999999999,12.590799999999984,214.1979999999997,54.0,6.0,4.0,14.0,8.0,266.0,7.0,0.0,0.0,7.0,148.1,326.8111219446872,1.015063732660829,2502.585941362907,1,7742,training
-A-6002,"Fatty acids, C5-9, tetraesters with pentaerythritol","InChI=1S/C33H68O4/c1-5-9-13-17-21-25-34-29-33(30-35-26-22-18-14-10-6-2,31-36-27-23-19-15-11-7-3)32-37-28-24-20-16-12-8-4/h5-32H2,1-4H3",PIZFEKJNYKNABG-UHFFFAOYSA-N,CCCCCCCOCC(COCCCCCCC)(COCCCCCCC)COCCCCCCC,-7.94522478,0.0,1,G1,528.9030000000005,9.9208,160.74499999999972,37.0,4.0,0.0,4.0,32.0,224.0,0.0,0.0,0.0,0.0,36.92,232.8715796065486,4.782099996113904,337.61748460682776,1,7742,training
-A-6004,"N-{5-[bis(prop-2-en-1-yl)amino]-2-[(E)-2-(2-bromo-4,6-dinitrophenyl)diazen-1-yl]-4-methoxyphenyl}acetamide","InChI=1S/C21H21BrN6O6/c1-5-7-26(8-6-2)18-11-16(23-13(3)29)17(12-20(18)34-4)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,23,29)",WXDXQSMFRITTEJ-UHFFFAOYSA-N,COc1cc(N=Nc2c(Br)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c(NC(C)=O)cc1N(CC=C)CC=C,-7.0093328393,0.0,1,G1,533.3390000000003,5.826300000000005,131.5315,34.0,9.0,1.0,13.0,11.0,178.0,2.0,0.0,0.0,2.0,152.57000000000002,202.59881036925407,2.6798155909313164,1172.8291848119884,1,7742,training
-A-6005,"2,2'-biindole-3,3'(1H,1'H)-dione","InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13-",COHYTHOBJLSHDF-YPKPFQOOSA-N,O=C1\C(Nc2ccccc12)=C/3Nc4ccccc4C3=O,-6.7197753001,0.0,1,G1,262.268,2.8148,75.81640000000003,20.0,4.0,2.0,4.0,0.0,96.0,2.0,0.0,2.0,4.0,58.2,114.66976901120834,1.8457036734108805,738.129100962498,1,7742,training
-A-6006,propan-2-yl tetradecanoate,"InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3",AXISYYRBXTVTFY-UHFFFAOYSA-N,CCCCCCCCCCCCCC(=O)OC(C)C,-6.733128222,0.0,1,G1,270.45699999999994,5.639100000000005,82.30600000000007,19.0,2.0,0.0,2.0,13.0,114.0,0.0,0.0,0.0,0.0,26.3,119.85339218772594,3.0834103763587524,199.43874567421344,1,7742,training
-A-6008,bis(nonylphenyl)amine,"InChI=1S/C30H47N/c1-3-5-7-9-11-13-15-19-27-21-17-23-29(25-27)31-30-24-18-22-28(26-30)20-16-14-12-10-8-6-4-2/h17-18,21-26,31H,3-16,19-20H2,1-2H3",NBJDNCGUUVZUIB-UHFFFAOYSA-N,CCCCCCCCCc1cccc(Nc2cccc(CCCCCCCCC)c2)c1,-7.9260469847,0.0,1,G1,421.7130000000004,10.016399999999996,139.56069999999994,31.0,1.0,1.0,1.0,18.0,172.0,2.0,0.0,0.0,2.0,12.03,192.607317568308,1.7061237680957628,630.815963163122,1,7742,training
-A-6010,"ethyl 2-cyano-3,3-diphenylprop-2-enoate","InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3",IAJNXBNRYMEYAZ-UHFFFAOYSA-N,CCOC(=O)C(C#N)=C(c1ccccc1)c2ccccc2,-7.7440158853,0.0,1,G1,277.32300000000004,3.5751800000000022,81.15200000000004,21.0,3.0,0.0,3.0,4.0,104.0,2.0,0.0,0.0,2.0,50.09,123.6561939907758,2.662526257390072,640.6631951343116,1,7742,training
-A-6011,"hexane-1,6-diyl bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate]","InChI=1S/C40H62O6/c1-37(2,3)29-23-27(24-30(35(29)43)38(4,5)6)17-19-33(41)45-21-15-13-14-16-22-46-34(42)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,43-44H,13-22H2,1-12H3",ZVVFVKJZNVSANF-UHFFFAOYSA-N,CC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,-8.1064832759,0.0,1,G1,638.9300000000002,9.5,188.0415999999993,46.0,6.0,2.0,6.0,13.0,258.0,2.0,0.0,0.0,2.0,93.06,278.8454786921594,1.7125071431619932,1151.9502450543582,1,7742,training
-A-6012,"tris(2,4-di-tert-butylphenyl) phosphite","InChI=1S/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3",JKIJEFPNVSHHEI-UHFFFAOYSA-N,CC(C)(C)c1ccc(OP(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)Oc3ccc(cc3C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C,-8.1118919859,0.6276362525499999,2,G2,646.9370000000001,13.235299999999976,200.3299999999992,46.0,3.0,0.0,4.0,6.0,254.0,3.0,0.0,0.0,3.0,27.69,283.40453412091927,2.236398073014488,1323.1193486711318,1,7742,training
-A-6013,methyl 3-[[4-(2-bromo-6-chloro-4-nitrophenyl)diazenylphenyl]-(3-methoxy-3-oxopropyl)amino]propanoate,"InChI=1S/C20H20BrClN4O6/c1-31-18(27)7-9-25(10-8-19(28)32-2)14-5-3-13(4-6-14)23-24-20-16(21)11-15(26(29)30)12-17(20)22/h3-6,11-12H,7-10H2,1-2H3",SGXLDQRCIYZKPS-UHFFFAOYSA-N,COC(=O)CCN(CCC(=O)OC)c1ccc(cc1)N=Nc2c(Cl)cc(cc2Br)[N+]([O-])=O,-7.1002216252,0.0,1,G1,527.7590000000001,5.358700000000004,121.90340000000003,32.0,9.0,0.0,12.0,10.0,170.0,2.0,0.0,0.0,2.0,123.70000000000002,196.98856996955044,2.1708756643147806,972.6447209324232,1,7742,training
-A-6014,4-[[2-methoxy-4-[(4-nitrophenyl)azo]phenyl]azo]phenol,"InChI=1S/C19H15N5O4/c1-28-19-12-15(22-20-13-2-7-16(8-3-13)24(26)27)6-11-18(19)23-21-14-4-9-17(25)10-5-14/h2-12,23H,1H3",HGDFMYGFWUSBQH-UHFFFAOYSA-N,COc1cc(ccc1NN=C2C=CC(=O)C=C2)N=Nc3ccc(cc3)[N+]([O-])=O,-6.9639720065,0.0,1,G1,377.3600000000001,4.481800000000003,104.6111,28.0,8.0,1.0,9.0,6.0,140.0,2.0,0.0,1.0,3.0,118.55,159.44819649468218,1.7250682858296624,1005.1195476279096,1,7742,training
-A-6015,"2-[N-(2-cyanoethyl)-4-[(2,6-dichloro-4-nitrophenyl)azo]anilino]ethyl acetate","InChI=1S/C19H17Cl2N5O4/c1-13(27)30-10-9-25(8-2-7-22)15-5-3-14(4-6-15)23-24-19-17(20)11-16(26(28)29)12-18(19)21/h3-6,11-12H,2,8-10H2,1H3",ROPYWXVRNREIQD-UHFFFAOYSA-N,CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc2c(Cl)cc(cc2Cl)[N+]([O-])=O,-7.0514245951,0.0,1,G1,450.2820000000002,5.600180000000004,112.81040000000002,30.0,8.0,0.0,11.0,9.0,156.0,2.0,0.0,0.0,2.0,121.19,182.17685882831225,2.145379685508491,966.4046657053486,1,7742,training
-A-6017,2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol,"InChI=1S/C26H38O2/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h12-15,18,27-28H,10-11H2,1-9H3",PFANXOISJYKQRP-UHFFFAOYSA-N,CCCC(c1cc(c(O)cc1C)C(C)(C)C)c2cc(c(O)cc2C)C(C)(C)C,-7.9806713528,0.0,1,G1,382.58800000000014,7.241640000000008,119.83860000000008,28.0,2.0,2.0,2.0,4.0,154.0,2.0,0.0,0.0,2.0,40.46,171.18615443150557,2.7452745469500632,778.7023668799607,1,7742,training
-A-6018,octadecyl 3-{[3-(octadecyloxy)-3-oxopropyl]sulfanyl}propanoate,"InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3",PWWSSIYVTQUJQQ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC,-8.2324757883,1.1989700043,2,G2,683.1809999999996,14.109199999999973,207.5689999999991,47.0,5.0,0.0,5.0,40.0,280.0,0.0,0.0,0.0,0.0,52.60000000000001,298.37512240255694,3.244683697225033,573.7479124558402,1,7742,training
-A-6020,"1,4-bis(2-ethylhexyl) (2Z)-but-2-enedioate","InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13-",ROPXFXOUUANXRR-YPKPFQOOSA-N,CCCCC(CC)COC(=O)\C=C/C(=O)OCC(CC)CCCC,-6.9758197173,0.0,1,G1,340.5040000000002,5.061800000000005,97.67000000000009,24.0,4.0,0.0,4.0,14.0,140.0,0.0,0.0,0.0,0.0,52.60000000000001,147.53368282828214,4.039404235710348,328.6503493057081,1,7742,training
-A-6021,"N-{2-[(E)-2-(2-chloro-4,6-dinitrophenyl)diazen-1-yl]-5-(diethylamino)phenyl}acetamide","InChI=1S/C18H19ClN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26)",YREBUQFUGONNSP-UHFFFAOYSA-N,CCN(CC)c1ccc(N=Nc2c(Cl)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c(NC(C)=O)c1,-7.1158852536,0.0,1,G1,434.8400000000002,5.376400000000004,113.24350000000008,30.0,8.0,1.0,12.0,8.0,158.0,2.0,0.0,0.0,2.0,143.34,176.20536348216618,2.54386569895491,1022.366822695864,1,7742,training
-A-6022,"sodium; methanolate; 2-methylbenzene-1,3-diamine; methyl 2,3,4,5-tetrachloro-6-cyanobenzoate","InChI=1S/C9H3Cl4NO2.C7H10N2.CH3O.Na/c1-16-9(15)4-3(2-14)5(10)7(12)8(13)6(4)11;1-5-6(8)3-2-4-7(5)9;1-2;/h1H3;2-4H,8-9H2,1H3;1H3;/q;;-1;+1",VYEKNZNEJZKGRI-UHFFFAOYSA-N,[Na+].C[O-].COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N.Cc2c(N)cccc2N,-7.1716670448,0.0,1,G1,475.1350000000003,1.0984,108.4643,28.0,6.0,2.0,11.0,1.0,146.0,2.0,0.0,0.0,2.0,125.19,205.092996892082,0.0,853.696826855354,1,7742,training
-A-6023,2-[-N-(2-cyanoethyl)-4-[(p-nitrophenyl)azo]anilino]ethyl benzoate,"InChI=1S/C24H21N5O4/c25-15-4-16-28(17-18-33-24(30)19-5-2-1-3-6-19)22-11-7-20(8-12-22)26-27-21-9-13-23(14-10-21)29(31)32/h1-3,5-14H,4,16-18H2",SCLYXZFZPIKFAH-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(cc1)N=Nc2ccc(cc2)N(CCOC(=O)c3ccccc3)CCC#N,-7.1697361359,0.0,1,G1,443.46300000000025,5.587280000000005,122.88190000000004,33.0,8.0,0.0,9.0,10.0,166.0,3.0,0.0,0.0,3.0,121.19,190.2624784662163,1.598098889537239,1140.2270279712604,1,7742,training
-A-6025,"N-{2-[(E)-2-(2,6-dicyano-4-nitrophenyl)diazen-1-yl]-5-(diethylamino)phenyl}acetamide","InChI=1S/C20H19N7O3/c1-4-26(5-2)16-6-7-18(19(10-16)23-13(3)28)24-25-20-14(11-21)8-17(27(29)30)9-15(20)12-22/h6-10H,4-5H2,1-3H3,(H,23,28)",LEGWLJGBFZBZSC-UHFFFAOYSA-N,CCN(CC)c1ccc(N=Nc2c(cc(cc2C#N)[N+]([O-])=O)C#N)c(NC(C)=O)c1,-8.1027530485,0.0,1,G1,405.4180000000001,4.558160000000004,111.00910000000005,30.0,8.0,1.0,10.0,7.0,152.0,2.0,0.0,0.0,2.0,147.77999999999997,172.76416512451536,2.563405993081389,1057.5496597686135,1,7742,training
-A-6026,2-methylpropyl dodecanoate,"InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-16(17)18-14-15(2)3/h15H,4-14H2,1-3H3",SZFOMJOELAAHAF-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OCC(C)C,-7.9318475776,0.0,1,G1,256.42999999999995,5.106500000000005,77.64100000000006,18.0,2.0,0.0,2.0,12.0,108.0,0.0,0.0,0.0,0.0,26.3,113.48845007332932,3.1249611953169443,187.53598178266955,1,7742,training
-A-6027,3-methylbutyl octadec-9-enoate,"InChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11+",PHUSOTFVZQDLMC-VAWYXSNFSA-N,CCCCCCCC\C=C\CCCCCCCC(=O)OCCC(C)C,-8.0701647483,0.0,1,G1,352.60300000000007,7.613200000000009,109.86600000000008,25.0,2.0,0.0,2.0,18.0,148.0,0.0,0.0,0.0,0.0,26.3,157.35344184192138,3.198318243663203,307.2146509990432,1,7742,training
-A-6029,nonafluorobutane-1-sulfonyl fluoride,"InChI=1S/C4F10O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16",LUYQYZLEHLTPBH-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[S](F)(=O)=O,-6.0423843487,0.0,1,G1,302.08900000000006,2.7114,30.923800000000004,17.0,2.0,0.0,13.0,3.0,104.0,0.0,0.0,0.0,0.0,34.14,86.41032682467568,5.911164433043687,391.0191854193106,1,7742,training
-A-6030,"1,1'-methylenebis(4-fluorobenzene)","InChI=1S/C13H10F2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2",DXQVFHQUHOFROC-UHFFFAOYSA-N,Fc1ccc(Cc2ccc(F)cc2)cc1,-6.912156136599999,0.0,1,G1,204.219,3.555600000000002,55.60600000000003,15.0,0.0,0.0,2.0,2.0,76.0,2.0,0.0,0.0,2.0,0.0,87.18451024581009,2.1467113756182017,385.5980616534615,1,7742,training
-A-6031,"3,3'-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide]","InChI=1S/C55H37Cl5F6N8O8/c1-26-20-41(68-53(80)49(28(3)76)74-72-43-22-30(5-17-38(43)59)51(78)70-45-24-32(55(64,65)66)7-19-47(45)82-36-14-10-34(57)11-15-36)39(60)25-40(26)67-52(79)48(27(2)75)73-71-42-21-29(4-16-37(42)58)50(77)69-44-23-31(54(61,62)63)6-18-46(44)81-35-12-8-33(56)9-13-35/h4-25,48-49H,1-3H3,(H,67,79)(H,68,80)(H,69,77)(H,70,78)",VOCMTGRPDQPZFA-UHFFFAOYSA-N,CC(=O)C(N=Nc1cc(ccc1Cl)C(=O)Nc2cc(ccc2Oc3ccc(Cl)cc3)C(F)(F)F)C(=O)Nc4cc(Cl)c(NC(=O)C(N=Nc5cc(ccc5Cl)C(=O)Nc6cc(ccc6Oc7ccc(Cl)cc7)C(F)(F)F)C(C)=O)cc4C,-7.6916832495,0.0,1,G1,1229.2019999999995,16.748819999999984,296.1688000000004,82.0,12.0,4.0,27.0,18.0,422.0,7.0,0.0,0.0,7.0,218.44,485.3169868776893,1.022751176965322,3479.06934686327,1,7742,training
-A-6033,"methyl 3-({4-[(E)-2-(2,4-dinitrophenyl)diazen-1-yl]-3-acetamidophenyl}(3-methoxy-3-oxopropyl)amino)propanoate","InChI=1S/C22H24N6O9/c1-14(29)23-19-12-15(26(10-8-21(30)36-2)11-9-22(31)37-3)4-6-17(19)24-25-18-7-5-16(27(32)33)13-20(18)28(34)35/h4-7,12-13H,8-11H2,1-3H3,(H,23,29)",FIIPIQBWGBRMTN-UHFFFAOYSA-N,COC(=O)CCN(CCC(=O)OC)c1ccc(N=Nc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c(NC(C)=O)c1,-7.3328313355,0.0,1,G1,516.4670000000003,3.809400000000002,130.15150000000003,37.0,12.0,1.0,15.0,12.0,196.0,2.0,0.0,0.0,2.0,195.94,209.91200037197223,2.4451826561702283,1211.1173657735571,1,7742,training
-A-6035,"1,3-dibromo-2-(2,3-dibromo-2-methylpropoxy)-5-{2-[3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)phenyl]propan-2-yl}benzene","InChI=1S/C23H24Br8O2/c1-21(2,13-5-15(26)19(16(27)6-13)32-11-22(3,30)9-24)14-7-17(28)20(18(29)8-14)33-12-23(4,31)10-25/h5-8H,9-12H2,1-4H3",IYOVSGHZOIZSDC-UHFFFAOYSA-N,CC(Br)(CBr)COc1c(Br)cc(cc1Br)C(C)(C)c2cc(Br)c(OCC(C)(Br)CBr)c(Br)c2,-7.6864910333,0.0,1,G1,971.6749999999998,10.917099999999987,169.0539999999997,33.0,2.0,0.0,10.0,10.0,184.0,2.0,0.0,0.0,2.0,18.46,263.67033188806835,2.3549365593318603,864.9120645302348,1,7742,training
-A-6036,"2,4-di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate","InChI=1S/C29H42O3/c1-26(2,3)19-13-14-23(20(17-19)27(4,5)6)32-25(31)18-15-21(28(7,8)9)24(30)22(16-18)29(10,11)12/h13-17,30H,1-12H3",KJYSXRBJOSZLEL-UHFFFAOYSA-N,CC(C)(C)c1ccc(OC(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C,-7.3410901182,0.0,1,G1,438.6520000000002,7.801400000000009,134.3073,32.0,3.0,1.0,3.0,2.0,176.0,2.0,0.0,0.0,2.0,46.53,194.76181435205004,2.6057391534132464,965.648661657664,1,7742,training
-A-6037,"N-{2-[(E)-2-(2-bromo-4,6-dinitrophenyl)diazen-1-yl]-5-(diethylamino)phenyl}acetamide","InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26)",WFFKSTRPZWRBEW-UHFFFAOYSA-N,CCN(CC)c1ccc(N=Nc2c(Br)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c(NC(C)=O)c1,-7.379569278300001,0.0,1,G1,479.2910000000002,5.485500000000004,115.93350000000008,30.0,8.0,1.0,12.0,8.0,158.0,2.0,0.0,0.0,2.0,143.34,179.7696448609259,2.54386569895491,1022.366822695864,1,7742,training
-A-6038,"2,4-dichlorobenzoyl 2,4-dichlorobenzene-1-carboperoxoate",InChI=1S/C14H6Cl4O4/c15-7-1-3-9(11(17)5-7)13(19)21-22-14(20)10-4-2-8(16)6-12(10)18/h1-6H,WRXCBRHBHGNNQA-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)C(=O)OOC(=O)c2ccc(Cl)cc2Cl,-8.2787650296,0.0,1,G1,380.01,5.229000000000002,83.75500000000001,22.0,4.0,0.0,8.0,2.0,114.0,2.0,0.0,0.0,2.0,52.6,144.9108764367205,2.0558554078004647,682.1178506161108,1,7742,training
-A-6039,"2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine","InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3",BZUDVELGTZDOIG-UHFFFAOYSA-N,CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC,-8.2475792783,0.0,1,G1,353.67900000000014,7.93760000000001,116.3580000000001,25.0,1.0,0.0,1.0,18.0,152.0,0.0,0.0,0.0,0.0,3.24,160.8927533291549,4.800478378229597,220.02724232441648,1,7742,training
-A-6040,"2,9-Bis(2-phenylethyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone","InChI=1S/C40H26N2O4/c43-37-29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)22-20-24-9-5-2-6-10-24)18-14-28(34(27)36)26-12-16-30(35(29)33(25)26)38(44)41(37)21-19-23-7-3-1-4-8-23/h1-18H,19-22H2",IIKSFQIOFHBWSO-UHFFFAOYSA-N,O=C1N(CCc2ccccc2)C(=O)c3ccc4c5ccc6C(=O)N(CCc7ccccc7)C(=O)c8ccc(c9ccc1c3c49)c5c68,-8.4761487948,0.0,1,G1,598.6580000000001,6.448400000000006,186.3879999999997,46.0,6.0,0.0,6.0,6.0,220.0,9.0,0.0,0.0,9.0,78.14,260.5587242751525,1.2857856504065843,2531.834133103954,1,7742,training
-A-6043,"sodium; 4-(4-aminophenyl)diazenyl-3-methylaniline; methanolate; methyl 2,3,4,5-tetrachloro-6-cyanobenzoate","InChI=1S/C13H14N4.C9H3Cl4NO2.CH3O.Na/c1-9-8-11(15)4-7-13(9)17-16-12-5-2-10(14)3-6-12;1-16-9(15)4-3(2-14)5(10)7(12)8(13)6(4)11;1-2;/h2-8H,14-15H2,1H3;1H3;1H3;/q;;-1;+1",DRKWDZRMCXCQPP-UHFFFAOYSA-N,[Na+].C[O-].COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N.Cc2cc(N)ccc2N=Nc3ccc(N)cc3,-7.532414871799999,0.0,1,G1,579.2470000000002,3.5138000000000007,139.08229999999998,36.0,8.0,2.0,13.0,3.0,184.0,3.0,0.0,0.0,3.0,149.91,250.5968689426351,6.218730513260103e-07,1266.3296013134216,1,7742,training
-A-6044,"propane-2,2-diylbis(4,1-phenyleneoxypropane-3,1-diyl) bis(2-methylacrylate)","InChI=1S/C29H36O6/c1-21(2)27(30)34-19-7-17-32-25-13-9-23(10-14-25)29(5,6)24-11-15-26(16-12-24)33-18-8-20-35-28(31)22(3)4/h9-16H,1,3,7-8,17-20H2,2,4-6H3",OPZLDVPRAIERSE-UHFFFAOYSA-N,CC(=C)C(=O)OCCCOc1ccc(cc1)C(C)(C)c2ccc(OCCCOC(=O)C(C)=C)cc2,-7.4564753884,0.0,1,G1,480.6010000000004,5.788900000000006,136.78199999999995,35.0,6.0,0.0,6.0,14.0,188.0,2.0,0.0,0.0,2.0,71.06,208.0905323240499,1.808376290786132,920.9724422723726,1,7742,training
-A-6047,"2,2'-[[4-[(3,5-dinitro-2-thienyl)azo]phenyl]imino]bisethyl diacetate","InChI=1S/C18H19N5O8S/c1-12(24)30-9-7-21(8-10-31-13(2)25)15-5-3-14(4-6-15)19-20-18-16(22(26)27)11-17(32-18)23(28)29/h3-6,11H,7-10H2,1-2H3",YPNBSXJSFUWYMV-UHFFFAOYSA-N,CC(=O)OCCN(CCOC(C)=O)c1ccc(cc1)N=Nc2sc(cc2[N+]([O-])=O)[N+]([O-])=O,-7.547293505,0.0,1,G1,465.4440000000002,3.912500000000003,113.72480000000006,32.0,12.0,0.0,14.0,11.0,170.0,2.0,0.0,0.0,2.0,166.83999999999995,185.11109512993872,2.14272047522032,1000.8773999271754,1,7742,training
-A-6049,"2-[[4-(diethylamino)-2-methylphenyl]azo]-5-nitrobenzene-1,3-dicarbonitrile","InChI=1S/C19H18N6O2/c1-4-24(5-2)16-6-7-18(13(3)8-16)22-23-19-14(11-20)9-17(25(26)27)10-15(19)12-21/h6-10H,4-5H2,1-3H3",HCOYTIPJLYJCDR-UHFFFAOYSA-N,CCN(CC)c1ccc(N=Nc2c(cc(cc2C#N)[N+]([O-])=O)C#N)c(C)c1,-7.472819969600001,0.0,1,G1,362.3930000000001,4.908180000000004,101.44240000000003,27.0,7.0,0.0,8.0,6.0,136.0,2.0,0.0,0.0,2.0,118.67999999999998,156.68783872646694,2.454800498040971,945.6651133591264,1,7742,training
-A-6050,"2,3-dihydroxypropyl tetradecanoate","InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3",DCBSHORRWZKAKO-UHFFFAOYSA-N,CCCCCCCCCCCCCC(=O)OCC(O)CO,-7.397875398099999,0.0,1,G1,302.455,3.583900000000002,85.12960000000005,21.0,4.0,2.0,4.0,15.0,126.0,0.0,0.0,0.0,0.0,66.76,129.441859692118,3.1582537460282154,230.8299976117137,1,7742,training
-A-6054,"1,2,4-trinonyl benzene-1,2,4-tricarboxylate","InChI=1S/C36H60O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3",ROPPTGKKZZDFJN-UHFFFAOYSA-N,CCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCC)c(c1)C(=O)OCCCCCCCCC,-6.757182205,0.0,1,G1,588.8700000000002,10.408799999999994,171.26849999999956,42.0,6.0,0.0,6.0,27.0,240.0,1.0,0.0,0.0,1.0,78.90000000000002,256.20486854004724,2.676177216628677,849.290364048045,1,7742,training
-A-6055,"triethoxy(2,4,4-trimethylpentyl)silane","InChI=1S/C14H32O3Si/c1-8-15-18(16-9-2,17-10-3)12-13(4)11-14(5,6)7/h13H,8-12H2,1-7H3",UWZSHGZRSZICIW-UHFFFAOYSA-N,CCO[Si](CC(C)CC(C)(C)C)(OCC)OCC,-6.4416841407000005,0.0,1,G1,276.493,4.107100000000004,78.67500000000007,18.0,3.0,0.0,4.0,9.0,110.0,0.0,0.0,0.0,0.0,27.69,114.57510703560796,4.629200103222506,196.5553185806335,1,7742,training
-A-6056,"(4E)-4-[(5-chloro-2-methylphenyl)hydrazinylidene]-N-[4-[[(4Z)-4-[(5-chloro-2-methylphenyl)hydrazinylidene]-3-oxonaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]-3-oxonaphthalene-2-carboxamide","InChI=1S/C44H34Cl2N6O4/c1-23-13-15-29(45)21-37(23)49-51-39-31-11-7-5-9-27(31)19-33(41(39)53)43(55)47-35-17-26(4)36(18-25(35)3)48-44(56)34-20-28-10-6-8-12-32(28)40(42(34)54)52-50-38-22-30(46)16-14-24(38)2/h5-22,49-50H,1-4H3,(H,47,55)(H,48,56)/b51-39-,52-40+",QMTATPHFLAXQKR-NNGRHKRUSA-N,Cc1ccc(Cl)cc1N\N=C2\C(=O)C(=Cc3ccccc23)C(=O)Nc4cc(C)c(NC(=O)C5=Cc6ccccc6C(=N/Nc7cc(Cl)ccc7C)/C5=O)cc4C,-7.678196263899999,0.0,1,G1,781.6999999999999,9.06908,224.7247999999996,56.0,8.0,4.0,12.0,8.0,278.0,5.0,0.0,2.0,7.0,141.12,332.56108777443933,1.1080294732621658,2461.5913577079305,1,7742,training
-A-6057,"1-({4-[(9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-6-phenyl-1,3,5-triazin-2-yl}amino)-9,10-dihydroanthracene-9,10-dione","InChI=1S/C37H21N5O4/c43-31-21-12-4-6-14-23(21)33(45)29-25(31)16-8-18-27(29)38-36-40-35(20-10-2-1-3-11-20)41-37(42-36)39-28-19-9-17-26-30(28)34(46)24-15-7-5-13-22(24)32(26)44/h1-19H,(H2,38,39,40,41,42)",MVIFQPPFCHUSIH-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)c3c(Nc4nc(Nc5cccc6C(=O)c7ccccc7C(=O)c56)nc(n4)c8ccccc8)cccc13,-7.77786597,0.0,1,G1,599.6060000000003,6.576600000000004,171.32639999999972,46.0,9.0,2.0,9.0,5.0,218.0,6.0,0.0,2.0,8.0,131.01,261.56973701057564,1.2217934840599034,2158.8912611417045,1,7742,training
-A-6059,"3-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-2-methyl-1H,9H-pyrazolo[3,2-b]quinazolin-9-one","InChI=1S/C17H11ClN6O3/c1-9-15(21-20-13-7-6-10(18)8-14(13)24(26)27)16-19-12-5-3-2-4-11(12)17(25)23(16)22-9/h2-8,20H,1H3/b21-15+",ISLYQRQYGGXHBQ-RCCKNPSSSA-N,CC\1=NN2C(=O)c3ccccc3N=C2C1=N/Nc4ccc(Cl)cc4[N+]([O-])=O,-7.5829344883,0.0,1,G1,382.76700000000005,3.0119000000000007,102.7761,27.0,8.0,1.0,10.0,3.0,134.0,3.0,0.0,1.0,4.0,114.78,156.30696774066865,1.8064774328340143,1231.056112099645,1,7742,training
-A-6065,"manganese, 3-hydroxy-4-[(1-sulfo-2-naphthalenyl)azo]-2-naphthalenecarboxylic acid complex","InChI=1S/C21H14N2O6S.Mn/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;/h1-11,24H,(H,25,26)(H,27,28,29);/q;+2/p-2",OERKJBNVFFNQPK-UHFFFAOYSA-L,[H+].[Mn++].[O-]C(=O)c1cc2ccccc2c(N=Nc3ccc4ccccc4c3[S]([O-])(=O)=O)c1[O-],-7.6770043618,0.0,1,G1,475.3400000000002,2.8596000000000013,104.9237,31.0,8.0,0.0,10.0,4.0,155.0,4.0,0.0,0.0,4.0,145.11,188.12259060410983,1.814998976725591e-06,1474.4192378840746,1,7742,training
-A-6068,"1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate","InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3",DUXYWXYOBMKGIN-UHFFFAOYSA-N,CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,-8.6470570009,0.0,1,G1,723.1769999999998,14.087899999999973,215.03199999999904,51.0,6.0,0.0,6.0,41.0,302.0,0.0,0.0,0.0,0.0,78.9,316.62190604993214,4.325581732992714,710.9708705893565,1,7742,training
-A-6070,1-(4-Pentylcyclohexyl)-4-propylbenzene,"InChI=1S/C20H32/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h9-10,13-14,18,20H,3-8,11-12,15-16H2,1-2H3",RXBBPIPXHBOXOU-UHFFFAOYSA-N,CCCCCC1CCC(CC1)c2ccc(CCC)cc2,-6.7725704235,0.0,1,G1,272.47599999999994,6.493200000000007,89.27800000000008,20.0,0.0,0.0,0.0,7.0,112.0,1.0,1.0,1.0,2.0,0.0,125.53476156752028,1.77713703501558,354.12962966862267,1,7742,training
-A-6071,"2-(2H-1,2,3-benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol","InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3",ZMWRRFHBXARRRT-UHFFFAOYSA-N,CCC(C)(C)c1cc(n2nc3ccccc3n2)c(O)c(c1)C(C)(C)CC,-8.545917916,0.0,1,G1,351.49400000000014,5.501300000000006,107.16380000000008,26.0,4.0,1.0,4.0,5.0,138.0,3.0,0.0,0.0,3.0,50.94,155.40915175977045,2.292866941645641,904.71039798799,1,7742,training
-A-6072,2-[(E)-2-(3-chloro-4-{3-chloro-4-[(E)-2-[1-(hydrazinecarbonyl)-2-oxopropyl]diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-oxobutanehydrazide,"InChI=1S/C20H20Cl2N8O4/c1-9(31)17(19(33)25-23)29-27-12-4-5-13(14(21)8-12)11-3-6-16(15(22)7-11)28-30-18(10(2)32)20(34)26-24/h3-8,17-18H,23-24H2,1-2H3,(H,25,33)(H,26,34)",FQUSDVWAPHUPRQ-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(c(Cl)c1)c2ccc(N=NC(C(C)=O)C(=O)NN)c(Cl)c2)C(=O)NN,-8.7052973925,0.0,1,G1,507.33800000000025,2.7228,124.52820000000004,34.0,10.0,4.0,14.0,9.0,178.0,2.0,0.0,0.0,2.0,193.82,203.27398858536188,2.276510746477463,1185.158613805576,1,7742,training
-A-6074,Vat Orange 11,"InChI=1S/C42H18N2O6/c45-37-21-5-1-3-7-23(21)39(47)29-25(37)13-9-17-19-11-15-27-31(35(19)43-33(17)29)41(49)28-16-12-20-18-10-14-26-30(34(18)44-36(20)32(28)42(27)50)40(48)24-8-4-2-6-22(24)38(26)46/h1-16,43-44H",CVWSULASWLZVCH-UHFFFAOYSA-N,O=C1c2ccccc2C(=O)c3c4[nH]c5c(ccc6C(=O)c7c8[nH]c9c(ccc%10C(=O)c%11ccccc%11C(=O)c9%10)c8ccc7C(=O)c56)c4ccc13,-8.8106451034,0.0,1,G1,646.6140000000001,6.349400000000005,201.3813999999998,50.0,6.0,2.0,8.0,0.0,232.0,11.0,0.0,0.0,11.0,133.99999999999997,275.6355018791401,1.280164667966698,3543.858079287851,1,7742,training
-A-6079,dodecyl 2-methylprop-2-enoate,"InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3",GMSCBRSQMRDRCD-UHFFFAOYSA-N,CCCCCCCCCCCCOC(=O)C(C)=C,-8.4055410062,0.0,1,G1,254.41399999999996,5.026600000000005,77.61700000000006,18.0,2.0,0.0,2.0,12.0,106.0,0.0,0.0,0.0,0.0,26.3,112.79884704114512,3.074821696806098,221.13685006057716,1,7742,training
-A-6081,octadecyl 2-methylprop-2-enoate,"InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h2,4-20H2,1,3H3",HMZGPNHSPWNGEP-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCOC(=O)C(C)=C,-8.5296561698,0.0,1,G1,338.576,7.367200000000008,105.31900000000007,24.0,2.0,0.0,2.0,18.0,142.0,0.0,0.0,0.0,0.0,26.3,150.98849972752475,3.0505772379377247,296.3450401437983,1,7742,training
-A-6085,"1,8-dihydroxy-4-nitro-5-(phenylamino)-9,10-dihydroanthracene-9,10-dione","InChI=1S/C20H12N2O6/c23-13-8-6-11(21-10-4-2-1-3-5-10)15-17(13)20(26)18-14(24)9-7-12(22(27)28)16(18)19(15)25/h1-9,21,23-24H",DYALWCKAJBVSBZ-UHFFFAOYSA-N,Oc1ccc(Nc2ccccc2)c3C(=O)c4c(c(O)ccc4[N+]([O-])=O)C(=O)c13,-8.6461429905,0.0,1,G1,376.3240000000001,3.525000000000001,99.45770000000005,28.0,7.0,3.0,8.0,3.0,138.0,3.0,0.0,1.0,4.0,129.77,157.3839942174764,1.9874650818223392,1171.058588435388,1,7742,training
-A-6086,sodium 4-hydroxybenzene-1-sulfonate,"InChI=1S/C6H6O4S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1",BYMHXIQVEAYSJD-UHFFFAOYSA-M,[Na+].Oc1ccc(cc1)[S]([O-])(=O)=O,-8.3631893131,0.0,1,G1,196.15899999999996,-2.699699999999999,36.07000000000001,12.0,4.0,1.0,6.0,1.0,60.0,1.0,0.0,0.0,1.0,77.43,92.26767250444551,1.2099997657000466e-06,342.3157641993789,1,7742,training
-A-6087,hexadecyl hexadecanoate,"InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3",PXDJXZJSCPSGGI-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,-8.754650095399999,0.0,1,G1,480.8620000000005,11.492199999999986,151.58299999999983,34.0,2.0,0.0,2.0,29.0,204.0,0.0,0.0,0.0,0.0,26.3,215.32752390367517,3.136019616055739,379.20833670635807,1,7742,training
-A-6088,"4-tert-butyl-2-(5-tert-butyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl)phenyl 3,5-di-tert-butyl-4-hydroxybenzoate","InChI=1S/C37H46O5/c1-34(2,3)22-13-15-28(24(19-22)30-25-20-23(35(4,5)6)14-16-29(25)42-33(30)40)41-32(39)21-17-26(36(7,8)9)31(38)27(18-21)37(10,11)12/h13-20,30,38H,1-12H3",BWBGTUYNAMKJAI-UHFFFAOYSA-N,CC(C)(C)c1ccc2OC(=O)C(c2c1)c3cc(ccc3OC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)C(C)(C)C,-8.848512616699999,0.0,1,G1,570.7700000000002,8.852300000000003,168.2272999999996,42.0,5.0,1.0,5.0,3.0,224.0,3.0,0.0,1.0,4.0,72.83,250.81802896292876,1.868736622962992,1513.9166745715431,1,7742,training
-A-6089,"2-ethylhexanoic acid, zirconium salt","InChI=1S/2C8H16O2.Zr/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2",RIYRDRZNXDRTIL-UHFFFAOYSA-L,[Zr++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O,-8.7020121255,0.2764209842999996,2,G3,377.6360000000002,1.9029,76.62600000000006,21.0,4.0,0.0,5.0,10.0,122.0,0.0,0.0,0.0,0.0,80.25999999999999,148.3789831923783,-2.945454481041324e-07,230.6615312216908,1,7742,training
-A-6091,"3-{2-[(3Z)-5-cyano-1,4-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}phenyl benzenesulfonate","InChI=1S/C20H16N4O5S/c1-13-17(12-21)19(25)24(2)20(26)18(13)23-22-14-7-6-8-15(11-14)29-30(27,28)16-9-4-3-5-10-16/h3-11,22H,1-2H3/b23-18-",DGUZPEZCWQVQGW-NKFKGCMQSA-N,CN1C(=O)C(=N/Nc2cccc(O[S](=O)(=O)c3ccccc3)c2)\C(=C(C#N)C1=O)C,-8.782716219400001,0.0,1,G1,424.43800000000016,2.06088,107.84550000000004,30.0,8.0,1.0,10.0,5.0,152.0,2.0,0.0,1.0,3.0,128.92999999999998,172.55132578383464,1.85590489101779,1227.3431828742407,1,7742,training
-A-6094,"3-[(2-ethylhexanoyl)oxy]-2,2-bis({[(2-ethylhexanoyl)oxy]methyl})propyl 2-ethylhexanoate","InChI=1S/C37H68O8/c1-9-17-21-29(13-5)33(38)42-25-37(26-43-34(39)30(14-6)22-18-10-2,27-44-35(40)31(15-7)23-19-11-3)28-45-36(41)32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3",DRRMRHKHTQRWMB-UHFFFAOYSA-N,CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC,-9.2047594175,0.0,1,G1,640.9430000000001,9.011200000000004,179.49299999999943,45.0,8.0,0.0,8.0,28.0,264.0,0.0,0.0,0.0,0.0,105.20000000000002,274.97743646431,6.317484763515045,676.7338635575531,1,7742,training
-A-6098,bis(9E)-octadec-9-en-1-yl phosphonate,"InChI=1S/C36H70O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/q+1/b19-17+,20-18+",HBUROESZWYWHFQ-XPWSMXQVSA-N,CCCCCCCC/C=C/CCCCCCCCO[P+](=O)OCCCCCCCC\C=C\CCCCCCCC,-9.5344195865,0.0,1,G1,581.9270000000001,13.751999999999972,178.4144999999995,40.0,3.0,0.0,4.0,34.0,236.0,0.0,0.0,0.0,0.0,35.53,252.23815476320812,3.2209996602538804,500.1613363106389,1,7742,training
-A-6108,1-(chloromethyl)-4-[4-(chloromethyl)phenyl]benzene,"InChI=1S/C14H12Cl2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2",INZDTEICWPZYJM-UHFFFAOYSA-N,ClCc1ccc(cc1)c2ccc(CCl)cc2,-10.098913562,0.0,1,G1,251.156,4.831200000000004,70.99200000000003,16.0,0.0,0.0,2.0,3.0,82.0,2.0,0.0,0.0,2.0,0.0,105.82491400811756,2.2751241954898864,397.6664870484335,1,7742,training
-B-1,3-pentyl nitrate,"InChI=1S/C5H11NO3/c1-3-5(4-2)9-6(7)8/h5H,3-4H2,1-2H3",WQZKKVJFBZPJSU-UHFFFAOYSA-N,CCC(CC)O[N+]([O-])=O,-2.4522,0.0,1,G1,133.147,1.3833,32.44939999999999,9.0,3.0,0.0,4.0,4.0,54.0,0.0,0.0,0.0,0.0,52.37,53.91957893690064,3.4263044810116607,90.2038970536883,1,7742,training
-B-2,5-bromo-3-hydroxybenzaldehyde,"InChI=1S/C7H5BrO2/c8-6-1-5(4-9)2-7(10)3-6/h1-4,10H",XVFGERBEZKEGSS-UHFFFAOYSA-N,Oc1cc(Br)cc(C=O)c1,-3.2502,0.0,1,G1,201.019,1.9672,41.19430000000001,10.0,2.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,66.61964869177471,3.1790298004027595,237.53306142431703,1,7742,training
-B-3,meperidine,"InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H",WCNLCIJMFAJCPX-UHFFFAOYSA-N,[H+].[Cl-].CCOC(=O)C1(CCN(C)CC1)c2ccccc2,-1.6368,0.0,1,G1,283.799,-0.670399999999997,72.59600000000005,19.0,3.0,0.0,4.0,3.0,106.0,1.0,1.0,1.0,2.0,29.54,122.3828436173362,1.8049995100376383e-06,405.5943572604684,1,7742,training
-B-4,hydroxyphenamate,"InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)",WAFIYOULDIWAKR-UHFFFAOYSA-N,CCC(O)(COC(N)=O)c1ccccc1,-0.9227,0.0,1,G1,209.24500000000003,1.3795000000000002,56.16520000000003,15.0,3.0,2.0,4.0,4.0,82.0,1.0,0.0,0.0,1.0,72.55000000000001,88.66530547023939,2.8043725752995514,325.8647357796279,1,7742,training
-B-5,lactic acid,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",JVTAAEKCZFNVCJ-UHFFFAOYSA-N,CC(O)C(O)=O,1.0454,0.0,1,G1,90.078,-0.5482,19.3166,6.0,2.0,2.0,3.0,1.0,36.0,0.0,0.0,0.0,0.0,57.53,35.21912486105855,3.2575861612334887,57.058650025961626,1,7742,training
-B-7,"2,6-dichlorobenzoic acid","InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)",MRUDNSFOFOQZDA-UHFFFAOYSA-N,OC(=O)c1c(Cl)cccc1Cl,-1.1309,0.0,1,G1,191.013,2.691600000000001,43.42130000000001,11.0,1.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,37.3,73.35863353989669,3.318913173486669,276.2420897763861,1,7742,training
-B-8,"2,3,6-trichlorobenzoic acid","InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)",XZIDTOHMJBOSOX-UHFFFAOYSA-N,OC(=O)c1c(Cl)ccc(Cl)c1Cl,-1.4666,0.0182999999999999,2,G3,225.458,3.3450000000000006,48.43130000000001,12.0,1.0,1.0,5.0,1.0,64.0,1.0,0.0,0.0,1.0,37.3,83.66189976677836,3.4289308810061763,335.66852769827057,1,7742,training
-B-9,thalidomide,"InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)",UEJJHQNACJXSKW-UHFFFAOYSA-N,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,-2.6758,0.5121,2,G2,258.23299999999995,0.0877999999999999,63.113700000000016,19.0,4.0,1.0,6.0,1.0,96.0,1.0,1.0,2.0,3.0,83.55000000000001,107.93011986720128,1.9609777993868625,587.8241612955018,1,7742,training
-B-14,niclosamide,"InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)",RJMUSRYZPJIFPJ-UHFFFAOYSA-N,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O,-5.3106,0.6108175141198522,3,G4,327.1230000000001,3.8595000000000006,79.17640000000002,21.0,4.0,2.0,8.0,3.0,108.0,2.0,0.0,0.0,2.0,92.47,128.61856565206855,2.273996755552545,734.1063538201125,1,7742,training
-B-15,5-hydroxytryptamine,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",QZAYGJVTTNCVMB-UHFFFAOYSA-N,NCCc1c[nH]c2ccc(O)cc12,-0.945,0.0,1,G1,176.21899999999997,1.3747,52.721900000000026,13.0,2.0,3.0,3.0,2.0,68.0,2.0,0.0,0.0,2.0,62.040000000000006,76.1862367502484,2.576000355142546,419.7820090914246,1,7742,training
-B-17,"2,4,5-trichlorobenzoic acid","InChI=1S/C7H3Cl3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)",PTFNNDHASFGWFI-UHFFFAOYSA-N,OC(=O)c1cc(Cl)c(Cl)cc1Cl,-2.4446,0.0,1,G1,225.458,3.3450000000000006,48.43130000000001,12.0,1.0,1.0,5.0,1.0,64.0,1.0,0.0,0.0,1.0,37.3,83.66189976677836,3.3258841466405995,335.66852769827057,1,7742,training
-B-18,"2,4-dichlorobenzoic acid","InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",ATCRIUVQKHMXSH-UHFFFAOYSA-N,OC(=O)c1ccc(Cl)cc1Cl,-2.6003,0.0,1,G1,191.013,2.6916,43.42130000000001,11.0,1.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,37.3,73.35863353989669,3.1960696621259195,296.492089776386,1,7742,training
-B-22,5-bromouracil,"InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",LQLQRFGHAALLLE-UHFFFAOYSA-N,BrC1=CNC(=O)NC1=O,-2.3698,0.0,1,G1,190.984,-0.1743000000000001,35.38339999999999,9.0,2.0,2.0,5.0,0.0,48.0,1.0,0.0,0.0,1.0,65.72,58.06129088711887,3.523897718994017,312.83394095677266,1,7742,training
-B-24,adrenaline tartrate (1:1),"InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1",YLXIPWWIOISBDD-NDAAPVSOSA-N,CNC[C@H](O)c1ccc(O)c(O)c1.O[C@H]([C@@H](O)C(O)=O)C(O)=O,0.0,0.0,1,G1,333.29300000000006,-1.7719999999999998,75.94330000000002,23.0,8.0,8.0,10.0,6.0,130.0,1.0,0.0,0.0,1.0,187.78,130.42437172287015,4.383076810427599e-07,516.1765210653261,1,7742,training
-B-25,epinephrine,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",UCTWMZQNUQWSLP-VIFPVBQESA-N,CNC[C@H](O)c1ccc(O)c(O)c1,-3.0077,0.0,1,G1,183.207,0.3506000000000001,48.658100000000026,13.0,4.0,4.0,4.0,3.0,72.0,1.0,0.0,0.0,1.0,72.72,76.45879290288288,2.8351682624881787,288.1883450849283,1,7742,training
-B-28,mechlorethamine,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",HAWPXGHAZFHHAD-UHFFFAOYSA-N,CN(CCCl)CCCl,-1.1141,0.0,1,G1,156.056,1.3958,38.93700000000001,8.0,1.0,0.0,3.0,4.0,50.0,0.0,0.0,0.0,0.0,3.24,60.5653856093827,2.9196126414385533,43.69332843436965,1,7742,training
-B-34,cysteine,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)",XUJNEKJLAYXESH-UHFFFAOYSA-N,NC(CS)C(O)=O,0.3597,0.0,1,G1,121.16099999999996,-0.6719000000000002,29.4642,7.0,3.0,3.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,63.32,46.91984846927698,3.3434170589539605,75.33515884998701,1,7742,training
-B-36,"o,p'-ddd","InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H",JWBOIMRXGHLCPP-UHFFFAOYSA-N,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl,-6.5052,0.0,1,G1,320.04600000000005,5.929000000000003,80.24100000000003,18.0,0.0,0.0,4.0,3.0,94.0,2.0,0.0,0.0,2.0,0.0,126.43144646188092,2.467618736944898,519.572130204195,1,7742,training
-B-44,4-dimethylamino-3'-methylazobenzene,"InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3",LVTFSVIRYMXRSR-UHFFFAOYSA-N,CN(C)c1ccc(cc1)N=Nc2cccc(C)c2,-5.7769,0.0,1,G1,239.322,4.476420000000004,76.12400000000004,18.0,3.0,0.0,3.0,3.0,92.0,2.0,0.0,0.0,2.0,27.96,107.78993518344328,2.136611707509363,541.9201015887003,1,7742,training
-B-47,4-aminobutyric acid,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",BTCSSZJGUNDROE-UHFFFAOYSA-N,NCCCC(O)=O,1.1006,0.0,1,G1,103.12099999999998,-0.1900999999999997,25.924199999999995,7.0,2.0,2.0,3.0,3.0,42.0,0.0,0.0,0.0,0.0,63.32,42.12972392027186,2.8219389370591843,62.710134480364864,1,7742,training
-B-50,adenosine triphosphate,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)",ZKHQWZAMYRWXGA-UHFFFAOYSA-N,Nc1ncnc2n(cnc12)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C(O)C3O,0.2948,0.0,1,G1,507.1820000000001,-1.6290000000000004,95.4757,31.0,14.0,7.0,21.0,8.0,174.0,2.0,1.0,1.0,3.0,279.13,171.21832907177668,1.6894094002007245,1104.7844074952272,1,7742,training
-B-51,coumaphos,"InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3",BXNANOICGRISHX-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C,-5.3835,0.4282500000000002,2,G3,362.7710000000001,4.431120000000004,90.39600000000004,22.0,6.0,0.0,8.0,6.0,120.0,2.0,0.0,0.0,2.0,57.900000000000006,137.92794716588332,2.43202137459269,778.6322379127124,1,7742,training
-B-56,lysine,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)",KDXKERNSBIXSRK-UHFFFAOYSA-N,NCCCCC(N)C(O)=O,0.8351,0.0,1,G1,146.19,-0.4726999999999995,38.5166,10.0,3.0,3.0,4.0,5.0,60.0,0.0,0.0,0.0,0.0,89.34,60.1994988460778,3.2148768968244483,105.9209386162151,1,7742,training
-B-58,glycerophosphoric acid,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",AWUCVROLDVIAJX-UHFFFAOYSA-N,OCC(O)CO[P](O)(O)=O,0.7643,0.0,1,G1,172.07300000000004,-1.5511,31.08869999999999,10.0,4.0,4.0,7.0,4.0,62.0,0.0,0.0,0.0,0.0,107.22,57.30922616938877,3.455281040689958,128.9546184423832,1,7742,training
-B-59,3-isothiocyanato-1-propene,"InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2",ZOJBYZNEUISWFT-UHFFFAOYSA-N,C=CCN=C=S,-1.6953,0.0,1,G1,99.158,1.2752,30.089999999999996,6.0,2.0,0.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,12.36,42.39857707190012,3.0739155094200403,81.54887502163469,1,7742,training
-B-63,demerol,"InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3",XADCESSVHJOZHK-UHFFFAOYSA-N,CCOC(=O)C1(CCN(C)CC1)c2ccccc2,-1.8861,0.15305,2,G3,247.338,2.2131,71.48400000000005,18.0,3.0,0.0,3.0,3.0,98.0,1.0,1.0,1.0,2.0,29.54,108.74495199529125,2.3130142833469614,394.21444538868286,1,7742,training
-B-64,fructose,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",BJHIKXHVCXFQLS-UYFOZJQFSA-N,OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO,0.6353,0.0,1,G1,180.156,-3.3772,37.199000000000005,12.0,6.0,5.0,6.0,5.0,72.0,0.0,0.0,0.0,0.0,118.22,68.69665246083639,4.07958305039934,146.97373660251156,1,7742,training
-B-65,sucrose,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",CZMRCDWAGMRECN-UGDNZRGBSA-N,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,0.7878,0.0,1,G1,342.297,-5.395599999999993,68.64140000000003,23.0,11.0,8.0,11.0,5.0,136.0,0.0,2.0,2.0,2.0,189.53,130.43645768522254,2.1772696581273263,393.2032272794937,1,7742,training
-B-66,"1,2-propanediol","InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3",DNIAPMSPPWPWGF-UHFFFAOYSA-N,CC(O)CO,1.1186,0.0,1,G1,76.095,-0.6405000000000001,18.7666,5.0,2.0,2.0,2.0,1.0,32.0,0.0,0.0,0.0,0.0,40.46,31.057602761014792,2.5395388613593903,18.854752972273342,1,7742,training
-B-69,sulfanilyl guanadine,"InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)",BRBKOPJOKNSWSG-UHFFFAOYSA-N,NC(N)=N[S](=O)(=O)c1ccc(N)cc1,-1.9885,0.0,1,G1,214.25,-0.7690999999999999,53.85,14.0,3.0,3.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,124.56,81.47211570320692,3.181937534409693,445.0830683691334,1,7742,training
-B-70,chlordane,"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",BIWJNBZANLAXMG-UHFFFAOYSA-N,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-6.8644,0.7572000000000001,2,G2,409.7819999999999,5.682800000000001,81.21600000000001,18.0,0.0,0.0,8.0,0.0,102.0,0.0,2.0,3.0,3.0,0.0,144.74276337968047,2.2643842348284595,458.7940325905037,1,7742,training
-B-75,prochloroperazine,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",WIKYUJGCLQQFNW-UHFFFAOYSA-N,CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,-4.3979,0.0,1,G1,373.95300000000015,4.580200000000004,107.57700000000006,25.0,4.0,0.0,5.0,4.0,132.0,2.0,1.0,2.0,4.0,9.72,159.10224919653248,1.4932356446643806,743.4711667615173,1,7742,training
-B-80,nikethamide,"InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3",NCYVXEGFNDZQCU-UHFFFAOYSA-N,CCN(CC)C(=O)c1cccnc1,0.7490000000000001,0.0,1,G1,178.235,1.5636,51.48850000000004,13.0,2.0,0.0,3.0,3.0,70.0,1.0,0.0,0.0,1.0,33.2,78.39711744267363,2.7845068037781697,267.5130516555259,1,7742,training
-B-81,2-(1h)-quinolinone,"InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",LISFMEBWQUVKPJ-UHFFFAOYSA-N,O=C1Nc2ccccc2C=C1,-2.1394,0.0,1,G1,145.16099999999997,1.5281,44.568700000000014,11.0,1.0,1.0,2.0,0.0,54.0,2.0,0.0,0.0,2.0,32.86,63.49423773222244,2.9353507979720246,430.5108208761056,1,7742,training
-B-82,sulfaquinoxaline,"InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)",NHZLNPMOSADWGC-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)Nc2cnc3ccccc3n2,-4.6026,0.0,1,G1,300.343,2.0128,81.20090000000002,21.0,5.0,2.0,7.0,3.0,106.0,3.0,0.0,0.0,3.0,97.97,121.25998659222506,1.9473573765384264,892.2508874958666,1,7742,training
-B-84,"1,2-propanediol-3-(2-tolyloxy)","InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3",JWDYCNIAQWPBHD-UHFFFAOYSA-N,Cc1ccccc1OCC(O)CO,-1.1887,0.0,1,G1,182.219,0.7270199999999998,49.76660000000003,13.0,3.0,2.0,3.0,4.0,72.0,1.0,0.0,0.0,1.0,49.69,77.5931843109823,2.4953895881253176,260.10170031680724,1,7742,training
-B-85,3-methyl-4-chlorophenol,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",CFKMVGJGLGKFKI-UHFFFAOYSA-N,Cc1cc(O)ccc1Cl,-1.5704,0.0552,2,G3,142.58499999999998,2.35402,37.853800000000014,9.0,1.0,1.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,58.89384521297126,3.171678030440916,220.15617759993404,1,7742,training
-B-86,dl-methionine,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",FFEARJCKVFRZRR-UHFFFAOYSA-N,CSCCC(N)C(O)=O,-0.6593,0.1191519739499999,2,G3,149.215,0.1513999999999998,38.61019999999999,9.0,3.0,2.0,4.0,4.0,54.0,0.0,0.0,0.0,0.0,63.32,58.61777606003371,3.2659073992264416,96.95878455585176,1,7742,training
-B-88,a-glucose-1-phosphate,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)",HXXFSFRBOHSIMQ-UHFFFAOYSA-N,OCC1OC(O[P](O)(O)=O)C(O)C(O)C1O,0.5848,0.0,1,G1,260.13500000000005,-3.1044,46.896300000000025,16.0,7.0,6.0,10.0,3.0,96.0,0.0,1.0,1.0,1.0,156.91,90.10023409294828,2.747846398413265,275.17277561791803,1,7742,training
-B-90,dopa,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)",WTDRDQBEARUVNC-UHFFFAOYSA-N,NC(Cc1ccc(O)c(O)c1)C(O)=O,-1.5959,0.1447494463624031,3,G5,197.19,0.0521999999999999,49.08680000000002,14.0,4.0,4.0,5.0,3.0,76.0,1.0,0.0,0.0,1.0,103.78,80.41034351633131,2.7772680269131413,350.6652327975253,1,7742,training
-B-95,6-aminohexanoic acid,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",SLXKOJJOQWFEFD-UHFFFAOYSA-N,NCCCCCC(O)=O,0.5854,0.0328968788499999,2,G3,131.17499999999998,0.5901000000000001,35.158199999999994,9.0,2.0,2.0,3.0,5.0,54.0,0.0,0.0,0.0,0.0,63.32,54.85960814906508,2.828868134909685,83.12704561867443,1,7742,training
-B-97,acetamide,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",DLFVBJFMPXGRIB-UHFFFAOYSA-N,CC(N)=O,1.5808,0.0,1,G1,59.068,-0.5084000000000002,14.8684,4.0,1.0,1.0,2.0,0.0,24.0,0.0,0.0,0.0,0.0,43.09,24.60560593928264,2.8030394876740514,29.019550008653876,1,7742,training
-B-99,dieldrin,"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2",DFBKLUNHFCTMDC-UHFFFAOYSA-N,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,-6.2908,0.0691772762947164,3,G5,380.913,4.481400000000002,77.57500000000003,19.0,1.0,0.0,7.0,0.0,104.0,0.0,4.0,5.0,5.0,12.53,139.96799807715874,1.8029074597936312,516.4228624657378,1,7742,training
-B-100,methotrimeprazine,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1",VRQVVMDWGGWHTJ-CQSZACIVSA-N,COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1,-4.2155,0.0,1,G1,328.4810000000001,4.495600000000004,98.28300000000009,23.0,4.0,0.0,4.0,5.0,122.0,2.0,0.0,1.0,3.0,15.71,142.7935835680869,1.9870942688955264,686.8198722645237,1,7742,training
-B-102,mefenamic acid,"InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)",HYYBABOKPJLUIN-UHFFFAOYSA-N,Cc1cccc(Nc2ccccc2C(O)=O)c1C,-4.0815,1.3300010233914192,3,G4,241.29,3.7452400000000017,72.60000000000002,18.0,2.0,2.0,3.0,3.0,92.0,2.0,0.0,0.0,2.0,49.33,106.08894170459864,2.4024843007490344,590.7975148337515,1,7742,training
-B-107,"alanine, 2-methyl-","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",FUOOLUPWFVMBKG-UHFFFAOYSA-N,CC(C)(N)C(O)=O,0.2453,0.06265,2,G3,103.12099999999998,-0.1916999999999999,25.9022,7.0,2.0,2.0,3.0,1.0,42.0,0.0,0.0,0.0,0.0,63.32,42.12972392027186,3.7911184170869663,82.18080946738405,1,7742,training
-B-110,"fluoroacetic acid, sodium salt","InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1",JGFYQVQAXANWJU-UHFFFAOYSA-M,[Na+].[O-]C(=O)CF,1.0452,0.0,1,G1,100.024,-4.290199999999999,10.982,6.0,2.0,0.0,4.0,1.0,30.0,0.0,0.0,0.0,0.0,40.13,56.63888402010412,0.0,46.81274391313339,1,7742,training
-B-114,n-methyl o-(3-isopropylphenyl)carbamate,"InChI=1S/C11H15NO2/c1-8(2)9-5-4-6-10(7-9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)",GYKXQTKSWLAUIT-UHFFFAOYSA-N,CNC(=O)Oc1cccc(c1)C(C)C,-3.3567,0.0,1,G1,193.246,2.528200000000001,55.61470000000004,14.0,2.0,1.0,3.0,2.0,76.0,1.0,0.0,0.0,1.0,38.33,84.08104320463868,2.781384662198301,320.8184995540784,1,7742,training
-B-120,mebutamate,"InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)",LEROTMJVBFSIMP-UHFFFAOYSA-N,CCC(C)C(C)(COC(N)=O)COC(N)=O,-2.366,0.0,1,G1,232.27999999999997,1.2294000000000005,58.63280000000003,16.0,4.0,2.0,6.0,6.0,94.0,0.0,0.0,0.0,0.0,104.64,95.25364611052574,4.466411108446044,237.2035843944632,1,7742,training
-B-124,"3,5-diiodotyrosine","InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",NYPYHUZRZVSYKL-ZETCQYMHSA-N,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O,-2.8583,0.0070999999999998,2,G3,432.98300000000006,1.5557999999999998,72.85600000000001,15.0,3.0,3.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,83.55000000000001,114.1397860062226,2.9237270307423464,371.9390010832792,1,7742,training
-B-125,o-phenanthroline,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,DGEZNRSVGBDHLK-UHFFFAOYSA-N,c1cnc2c(c1)ccc3cccnc23,-1.826,0.2892119561075502,3,G5,180.21,2.7830000000000004,57.044000000000025,14.0,2.0,0.0,2.0,0.0,66.0,3.0,0.0,0.0,3.0,25.78,81.23402814486039,2.610318687415942,547.2925174892929,1,7742,training
-B-128,nihydrazone,"InChI=1S/C7H7N3O4/c1-5(11)9-8-4-6-2-3-7(14-6)10(12)13/h2-4H,1H3,(H,9,11)/b8-4+",ACFHHZJOAUZSJU-XBXARRHUSA-N,CC(=O)N/N=C/c1oc(cc1)[N+]([O-])=O,-2.5958,0.0,1,G1,197.15,0.6577999999999999,46.77310000000001,14.0,5.0,1.0,7.0,3.0,74.0,1.0,0.0,0.0,1.0,97.74,78.55037723901033,2.6374009499939133,382.0415557122914,1,7742,training
-B-131,acetone,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,CSCPPACGZOOCGX-UHFFFAOYSA-N,CC(C)=O,1.236,0.0,1,G1,58.080000000000005,0.5952999999999999,16.355,4.0,1.0,0.0,1.0,0.0,24.0,0.0,0.0,0.0,0.0,17.07,25.63065735666653,2.8030394876740514,26.264662506490403,1,7742,training
-B-137,hypoxanthine,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",FDGQSTZJBFJUBT-UHFFFAOYSA-N,O=C1N=CNc2nc[nH]c12,-2.2888,0.0,1,G1,136.11399999999998,-0.3538,34.50939999999999,10.0,3.0,2.0,5.0,0.0,50.0,2.0,0.0,0.0,2.0,74.43,55.14269411512977,3.0929120500200677,400.9401973912069,1,7742,training
-B-140,maltose,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2",GUBGYTABKSRVRQ-UHFFFAOYSA-N,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,0.3577,0.30105,2,G3,342.297,-5.397199999999993,68.61940000000004,23.0,11.0,8.0,11.0,4.0,136.0,0.0,2.0,2.0,2.0,189.53,130.43645768522254,2.114861902481824,378.0184383617949,1,7742,training
-B-142,hexachlorophene,"InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2",ACGUYXCXAPNIKK-UHFFFAOYSA-N,Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl,-3.4634,0.0,1,G1,406.907,6.609000000000001,89.07959999999999,21.0,2.0,2.0,8.0,2.0,112.0,2.0,0.0,0.0,2.0,40.46,150.26150430563968,2.641450020385574,615.5770288071316,1,7742,training
-B-143,"1-fluoro-2,4-dinitrobenzene",InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,LOTKRQAVGJMPNV-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(F)c(c1)[N+]([O-])=O,-2.6677,0.0,1,G1,186.098,1.6421,39.70880000000001,13.0,4.0,0.0,7.0,2.0,68.0,1.0,0.0,0.0,1.0,86.28,70.90288996742281,3.267052212361691,378.8970430243959,1,7742,training
-B-145,deferoxamine,"InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)",UBQYURCVBFRUQT-UHFFFAOYSA-N,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,-1.6695,0.0,1,G1,560.6930000000002,0.9221000000000046,141.26729999999998,39.0,9.0,6.0,14.0,23.0,226.0,0.0,0.0,0.0,0.0,205.84,230.26940510342789,3.7506113991547503,739.3513782599549,1,7742,training
-B-146,histidine,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",HNDVDQJCIGZPNO-UHFFFAOYSA-N,NC(Cc1[nH]cnc1)C(O)=O,-0.5314,0.0129514591,2,G3,155.15699999999998,-0.6359000000000006,37.9029,11.0,3.0,3.0,5.0,3.0,60.0,1.0,0.0,0.0,1.0,92.0,63.250684413900096,2.4987607772382447,231.9852514925044,1,7742,training
-B-150,sodium lactate,"InChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1",NGSFWBMYFKHRBD-UHFFFAOYSA-M,[Na+].CC(O)C([O-])=O,0.9505,0.0,1,G1,112.06,-4.878899999999998,16.687800000000003,7.0,3.0,1.0,4.0,1.0,36.0,0.0,0.0,0.0,0.0,60.36,63.63252448377049,0.0,61.20035947603792,1,7742,training
-B-153,methoxychlor,"InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3",IAKOZHOLGAGEJT-UHFFFAOYSA-N,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,-6.5386,0.1888077527539585,4,G5,345.6529999999999,5.205900000000002,88.12100000000004,21.0,2.0,0.0,5.0,4.0,112.0,2.0,0.0,0.0,2.0,18.46,139.0851549228062,2.4145368579066235,526.466238471707,1,7742,training
-B-154,alizarine,"InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H",RGCKGOZRHPZPFP-UHFFFAOYSA-N,Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O,-2.7785,1.4107499999999995,2,G2,240.214,1.8732,63.07860000000002,18.0,4.0,2.0,4.0,0.0,88.0,2.0,0.0,1.0,3.0,74.6,102.12406210530452,2.3767550120547685,700.9353339687134,1,7742,training
-B-157,adenine,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",GFFGJBXGBJISGV-UHFFFAOYSA-N,Nc1ncnc2nc[nH]c12,-2.1179,0.0710499999999998,2,G3,135.13,-0.0648999999999999,36.0961,10.0,4.0,2.0,5.0,0.0,50.0,2.0,0.0,0.0,2.0,80.47999999999999,56.32106271209872,2.950090305322589,351.5657969317911,1,7742,training
-B-171,ethylamine,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",QUSNBJAOOMFDIB-UHFFFAOYSA-N,CCN,1.346,0.0,1,G1,45.085,-0.0349999999999998,14.728400000000002,3.0,1.0,1.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,26.02,20.444083839238875,1.6329931618554523,2.754887502163468,1,7742,training
-B-176,ethylene oxide,InChI=1S/C2H4O/c1-2-3-1/h1-2H2,IAYPIBMASNFSPL-UHFFFAOYSA-N,C1CO1,1.356,0.0,1,G1,44.053,0.0166,10.819,3.0,1.0,0.0,1.0,0.0,18.0,0.0,1.0,1.0,1.0,12.53,19.21190721820381,2.25,7.509775004326937,1,7742,training
-B-177,bromoform,InChI=1S/CHBr3/c2-1(3)4/h1H,DIKBFYAXUHHXCS-UHFFFAOYSA-N,BrC(Br)Br,-1.9113,0.0516499999999999,2,G3,252.731,2.4547,30.569,4.0,0.0,0.0,3.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,50.34189384475364,2.3237900077244498,8.0,1,7742,training
-B-180,2-iodopropane,"InChI=1S/C3H7I/c1-3(2)4/h3H,1-2H3",FMKOJHQHASLBPH-UHFFFAOYSA-N,CC(C)I,-2.0843,0.0583500000000001,2,G3,169.993,1.8298,29.155999999999988,4.0,0.0,0.0,1.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,40.7309733776664,2.3237900077244498,8.0,1,7742,training
-B-181,isopropylamine,"InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",JJWLVOIRVHMVIS-UHFFFAOYSA-N,CC(C)N,1.2283,0.0,1,G1,59.112,0.3535,19.323400000000003,4.0,1.0,1.0,1.0,0.0,26.0,0.0,0.0,0.0,0.0,26.02,26.809025953635484,2.3237900077244498,8.0,1,7742,training
-B-182,iodoform,InChI=1S/CHI3/c2-1(3)4/h1H,OKJPEAGHQZHRQV-UHFFFAOYSA-N,IC(I)I,-3.5952,0.0,1,G1,393.731,2.575,45.848,4.0,0.0,0.0,3.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,66.52476539096045,2.3237900077244498,8.0,1,7742,training
-B-190,acetone cyanohydrin,"InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3",MWFMGBPGAXYFAR-UHFFFAOYSA-N,CC(C)(O)C#N,1.07,0.0,1,G1,85.10600000000001,0.2808800000000001,21.910799999999995,6.0,2.0,1.0,2.0,0.0,34.0,0.0,0.0,0.0,0.0,44.02,37.02089080468409,3.552734354515761,74.52932501298082,1,7742,training
-B-191,"1,1,1-trifluoro-2-chloroethane","InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2",CYXIKYKBLDZZNW-UHFFFAOYSA-N,FC(F)(F)CCl,-1.1098,0.0,1,G1,118.485,1.7875,16.775,6.0,0.0,0.0,4.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,37.90406557788653,3.1684898726705697,38.54808140664299,1,7742,training
-B-193,"acetic acid, tribromo-","InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1",QIONYIKHPASLHO-UHFFFAOYSA-M,[O-]C(=O)C(Br)(Br)Br,-0.1713,0.0,1,G1,295.732,0.5748,34.519,7.0,2.0,0.0,5.0,0.0,42.0,0.0,0.0,0.0,0.0,40.13,65.66259181139,3.7911184170869663,83.42592196522058,1,7742,training
-B-194,"3,3-dimethyl-2-butanone","InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3",PJGSXYOJTGTZAV-UHFFFAOYSA-N,CC(=O)C(C)(C)C,-0.7219,0.0,1,G1,100.161,1.6215,30.13599999999998,7.0,1.0,0.0,1.0,0.0,42.0,0.0,0.0,0.0,0.0,17.07,44.72548369985636,3.7911184170869663,76.67103446305711,1,7742,training
-B-196,dalapon,"InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)",NDUPDOJHUQKPAG-UHFFFAOYSA-N,CC(Cl)(Cl)C(O)=O,0.5455,0.0,1,G1,142.969,1.2648,27.74679999999999,7.0,1.0,1.0,4.0,1.0,42.0,0.0,0.0,0.0,0.0,37.3,51.03142356262589,3.7911184170869663,83.42592196522058,1,7742,training
-B-197,"1,1,1-trichloro-2-propanol","InChI=1S/C3H5Cl3O/c1-2(7)3(4,5)6/h2,7H,1H3",HCMBPASAOZIEDZ-UHFFFAOYSA-N,CC(O)C(Cl)(Cl)Cl,-0.7574,0.0,1,G1,163.431,1.7374,31.970799999999997,7.0,1.0,1.0,4.0,0.0,44.0,0.0,0.0,0.0,0.0,20.23,57.1731676894638,3.541196965079901,55.69058447171098,1,7742,training
-B-199,"acetic acid, chlorodifluoro-","InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",OAWAZQITIZDJRB-UHFFFAOYSA-N,OC(=O)C(F)(F)Cl,0.8845,0.0,1,G1,130.47700000000003,0.9026,18.4358,7.0,1.0,1.0,5.0,1.0,42.0,0.0,0.0,0.0,0.0,37.3,42.69428602720008,3.7911184170869663,86.18080946738405,1,7742,training
-B-201,"1,1,1,2-tetrachloro-2,2-difluoroethane","InChI=1S/C2Cl4F2/c3-1(4,5)2(6,7)8",SLGOCMATMKJJCE-UHFFFAOYSA-N,FC(F)(Cl)C(Cl)(Cl)Cl,-3.3093,0.0,1,G1,203.83,3.1882,31.090000000000003,8.0,0.0,0.0,6.0,0.0,50.0,0.0,0.0,0.0,0.0,0.0,64.64832885560531,4.020391543176799,67.01955000865388,1,7742,training
-B-202,"1,1,2,2,-tetrachlorodifluoroethane","InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8",UGCSPKPEHQEOSR-UHFFFAOYSA-N,FC(Cl)(Cl)C(F)(Cl)Cl,-3.2301,0.0205500000000002,2,G3,203.83,3.1882,31.090000000000003,8.0,0.0,0.0,6.0,1.0,50.0,0.0,0.0,0.0,0.0,0.0,64.64832885560531,4.020391543176799,67.01955000865388,1,7742,training
-B-206,alloxantin,"InChI=1S/C8H6N4O8/c13-1-7(19,2(14)10-5(17)9-1)8(20)3(15)11-6(18)12-4(8)16/h19-20H,(H2,9,10,13,14,17)(H2,11,12,15,16,18)",IWDDXZKCDHOOSF-UHFFFAOYSA-N,OC1(C(=O)NC(=O)NC1=O)C2(O)C(=O)NC(=O)NC2=O,-1.9942,0.1179,2,G3,286.156,-4.819399999999998,53.2624,20.0,8.0,6.0,12.0,1.0,106.0,0.0,2.0,2.0,2.0,191.0,108.03923236063416,2.5655828576955138,503.28429258442094,1,7742,training
-B-208,2-methyl-2-nitro-1-propanol,"InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3",MVGJRISPEUZYAQ-UHFFFAOYSA-N,CC(C)(CO)[N+]([O-])=O,1.4681,0.0,1,G1,119.12,0.0339999999999999,28.15919999999999,8.0,3.0,1.0,4.0,2.0,48.0,0.0,0.0,0.0,0.0,63.37,47.28128684571519,3.9084966379068447,99.45654516950496,1,7742,training
-B-209,"2,2,3-trichloro-1,1-butanediol","InChI=1S/C4H7Cl3O2/c1-2(5)4(6,7)3(8)9/h2-3,8-9H,1H3",QVYLNOUOIXTUGA-UHFFFAOYSA-N,CC(Cl)C(Cl)(Cl)C(O)O,-0.8666,0.0,1,G1,193.457,1.0982999999999998,37.97760000000001,9.0,2.0,2.0,5.0,2.0,56.0,0.0,0.0,0.0,0.0,40.46,68.33234355605641,4.0137374978541,81.8135375281251,1,7742,training
-B-210,heptachlor,"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",FRCCEHPWNOQAEU-UHFFFAOYSA-N,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-6.3168,0.435874151052291,3,G5,373.3209999999999,5.2415,76.09800000000001,17.0,0.0,0.0,7.0,0.0,94.0,0.0,1.0,3.0,3.0,0.0,133.7498941206145,2.317184279672631,467.2748718023595,1,7742,training
-B-213,"benzenemethanol, 4-amino-.alpha.,.alpha.-bis(4-a","InChI=1S/C20H21N3O/c1-13-12-16(6-11-19(13)23)20(24,14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,24H,21-23H2,1H3",OYHZNLZYIRSDHN-UHFFFAOYSA-N,Cc1cc(ccc1N)C(O)(c2ccc(N)cc2)c3ccc(N)cc3,-3.0272,0.0,1,G1,319.4080000000001,3.0258200000000004,99.401,24.0,4.0,4.0,4.0,3.0,122.0,3.0,0.0,0.0,3.0,98.29,141.08938160365238,2.247180317893434,809.557368102885,1,7742,training
-B-214,triphenylcarbinol,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",LZTRCELOJRDYMQ-UHFFFAOYSA-N,OC(c1ccccc1)(c2ccccc2)c3ccccc3,-2.2596,0.0,1,G1,260.336,3.970800000000003,81.42680000000004,20.0,1.0,1.0,1.0,3.0,98.0,3.0,0.0,0.0,3.0,20.23,118.70476739821768,2.238808463545148,563.2391420701314,1,7742,training
-B-215,"barbituric acid,5-me-5-phenyl-","InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)",LSAOZCAKUIANSQ-UHFFFAOYSA-N,CC1(C(=O)NC(=O)NC1=O)c2ccccc2,-2.4581,0.03905,2,G3,218.212,0.3102999999999996,55.475400000000015,16.0,3.0,2.0,5.0,1.0,82.0,1.0,1.0,1.0,2.0,75.27000000000001,91.83457320529818,2.4809749690175766,447.3778361097199,1,7742,training
-B-216,phenolphthalein,"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",KJFMBFZCATUALV-UHFFFAOYSA-N,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4,-2.9008,0.981066620552686,3,G4,318.32800000000003,3.560100000000002,87.95310000000002,24.0,4.0,2.0,4.0,2.0,118.0,3.0,0.0,1.0,4.0,66.76,138.1331794408317,2.030290845763751,865.6287032132533,1,7742,training
-B-217,butalbital,"InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)",UZVHFVZFNXBMQJ-UHFFFAOYSA-N,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,-2.1193,0.0,1,G1,224.26,0.961,58.38340000000002,16.0,3.0,2.0,5.0,4.0,88.0,0.0,1.0,1.0,1.0,75.27000000000001,94.27752865342954,3.0548516358409223,327.1388378978494,1,7742,training
-B-219,"2-methyl-2-nitropropane-1,3-diol","InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3",LOTYADDQWWVBDJ-UHFFFAOYSA-N,CC(CO)(CO)[N+]([O-])=O,0.7724,0.0,1,G1,135.119,-0.9936,29.57099999999999,9.0,4.0,2.0,5.0,3.0,54.0,0.0,0.0,0.0,0.0,83.6,52.0755205979112,4.090340515801205,109.13526283059372,1,7742,training
-B-220,3-methyl-3-pentanol,"InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3",FRDAATYAJDYRNW-UHFFFAOYSA-N,CCC(C)(O)CC,-0.38,0.01,2,G3,102.17699999999998,1.5574,31.205799999999986,7.0,1.0,1.0,1.0,2.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,3.360435142696057,42.14170945007629,1,7742,training
-B-222,tabun,"InChI=1S/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3",PJVJTCIRVMBVIA-UHFFFAOYSA-N,CCO[P](=O)(C#N)N(C)C,-0.2186,0.0,1,G1,162.129,1.25868,38.532500000000006,10.0,3.0,0.0,5.0,3.0,58.0,0.0,0.0,0.0,0.0,53.330000000000005,60.89745760057358,4.290343871518226,184.57719722681784,1,7742,training
-B-224,acetyl tributyl citrate,"InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3",QZCLKYGREBVARF-UHFFFAOYSA-N,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,-4.9058,1.0958997215559276,3,G4,402.4840000000002,3.0984000000000016,101.33200000000008,28.0,8.0,0.0,8.0,15.0,162.0,0.0,0.0,0.0,0.0,105.2,166.7734205195677,5.405774618963106,476.4341545895363,1,7742,training
-B-226,triethyl citrate,"InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3",DOOTYTYQINUNNV-UHFFFAOYSA-N,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,-0.6285,0.0307732810251421,3,G5,276.285,0.187,64.08280000000003,19.0,7.0,1.0,7.0,8.0,110.0,0.0,0.0,0.0,0.0,99.13,111.37305002704018,4.846201470660812,304.03958829237104,1,7742,training
-B-227,"1,1,1-tris(hydroxymethyl)propane","InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3",ZJCCRDAZUWHFQH-UHFFFAOYSA-N,CCC(CO)(CO)CO,0.8723,0.0,1,G1,134.17499999999998,-0.6403000000000001,33.98139999999999,9.0,3.0,3.0,3.0,4.0,56.0,0.0,0.0,0.0,0.0,60.69,54.94666285640061,3.824684203207495,51.19344939991072,1,7742,training
-B-228,pentaerythritol tetranitrate,"InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2",TZRXHJWUDPFEEY-UHFFFAOYSA-N,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O,-3.8664,0.0,1,G1,316.135,-1.1939999999999995,54.218600000000016,21.0,12.0,0.0,16.0,12.0,120.0,0.0,0.0,0.0,0.0,209.48,113.0812572913546,5.01638998398724,332.94219141264887,1,7742,training
-B-229,"3-pentanol, 3-methyl-, carbamate","InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)",SLWGJZPKHAXZQL-UHFFFAOYSA-N,CCC(C)(CC)OC(N)=O,-1.5599,0.0,1,G1,145.20199999999997,1.6604,39.6554,10.0,2.0,1.0,3.0,3.0,60.0,0.0,0.0,0.0,0.0,52.32,61.54386174077256,3.924503442864204,118.77451436272597,1,7742,training
-B-230,tri-p-cresyl phosphate,"InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3",BOSMZFBHAYFUBJ-UHFFFAOYSA-N,Cc1ccc(O[P](=O)(Oc2ccc(C)cc2)Oc3ccc(C)cc3)cc1,-6.0892,0.0510173775733635,3,G5,368.3690000000001,6.256760000000005,103.02750000000005,26.0,4.0,0.0,5.0,6.0,134.0,3.0,0.0,0.0,3.0,44.760000000000005,153.53066423781056,1.876960613088822,777.8125787062978,1,7742,training
-B-231,carisoprodol,"InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)",OFZCIYFFPZCNJE-UHFFFAOYSA-N,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,-2.9384,0.0,1,G1,260.334,2.0227,68.17010000000005,18.0,4.0,2.0,6.0,7.0,106.0,0.0,0.0,0.0,0.0,90.65,108.1935018259143,4.239056776558339,281.25097565253355,1,7742,training
-B-232,dibutyl butylphosphonate,"InChI=1S/C12H27O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h4-12H2,1-3H3",JPGXOMADPRULAC-UHFFFAOYSA-N,CCCCO[P](=O)(CCCC)OCCCC,-2.6995,0.0,1,G1,250.3189999999999,4.613000000000004,69.10150000000006,16.0,3.0,0.0,4.0,11.0,98.0,0.0,0.0,0.0,0.0,35.53,100.44364516155386,3.9708178718633502,180.7028942458906,1,7742,training
-B-237,linalool,"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3",CDOSHBSSFJOMGT-UHFFFAOYSA-N,CC(C)=CCCC(C)(O)C=C,-1.9871,0.0,1,G1,154.253,2.6698000000000013,49.485800000000026,11.0,1.0,1.0,1.0,4.0,64.0,0.0,0.0,0.0,0.0,20.23,69.43875774522651,3.705911539178391,150.2557123669929,1,7742,training
-B-238,"ethane, 1,1,2-tribromo-","InChI=1S/C2H3Br3/c3-1-2(4)5/h2H,1H2",QUMDOMSJJIFTCA-UHFFFAOYSA-N,BrCC(Br)Br,-2.7272,0.0,1,G1,266.758,2.4972000000000003,35.43600000000001,5.0,0.0,0.0,3.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,56.70683595915024,2.5395388613593908,18.854752972273342,1,7742,training
-B-239,"1,2-dibromopropane","InChI=1S/C3H6Br2/c1-3(5)2-4/h3H,2H2,1H3",XFNJYAKDBJUJAJ-UHFFFAOYSA-N,CC(Br)CBr,-2.1498,0.0,1,G1,201.889,2.1647,32.18299999999999,5.0,0.0,0.0,2.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,49.20423046790548,2.5395388613593903,18.854752972273342,1,7742,training
-B-242,isobutylamine,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",KDSNLYIMUZNERS-UHFFFAOYSA-N,CC(C)CN,1.1359,0.0,1,G1,73.139,0.6011000000000001,23.8924,5.0,1.0,1.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,26.02,33.17396806803208,2.5395388613593903,17.609640474436812,1,7742,training
-B-247,"2,3-dichloropropene",InChI=1S/C3H4Cl2/c1-3(5)2-4/h1-2H2,FALCMQXTWHPRIH-UHFFFAOYSA-N,ClCC(Cl)=C,-1.7128,0.0,1,G1,110.971,1.9777,25.712999999999997,5.0,0.0,0.0,2.0,1.0,30.0,0.0,0.0,0.0,0.0,0.0,41.386064678201855,2.847378923087672,40.1577218810798,1,7742,training
-B-248,chloroacetone,"InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3",BULLHNJGPPOUOX-UHFFFAOYSA-N,CC(=O)CCl,-0.012,0.0,1,G1,92.525,0.8142,21.400999999999996,5.0,1.0,0.0,2.0,1.0,30.0,0.0,0.0,0.0,0.0,17.07,35.9339235835482,2.847378923087672,42.1577218810798,1,7742,training
-B-249,1-amino-2-propanol,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",HXKKHQJGJAFBHI-UHFFFAOYSA-N,CC(O)CN,1.1243,0.0,1,G1,75.111,-0.6741000000000001,20.735200000000003,5.0,2.0,2.0,2.0,1.0,32.0,0.0,0.0,0.0,0.0,46.25,31.60325970583149,2.5395388613593903,20.854752972273342,1,7742,training
-B-250,"1,1-dichloropropane","InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3",WIHMGGWNMISDNJ-UHFFFAOYSA-N,CCC(Cl)Cl,-1.6217,0.0,1,G1,112.987,2.2001,25.78499999999999,5.0,0.0,0.0,2.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,42.075667710386114,2.5395388613593908,18.854752972273342,1,7742,training
-B-251,bromoacetic acid,"InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)",KDPAWGWELVVRCH-UHFFFAOYSA-N,OC(=O)CBr,1.1002,0.0,1,G1,138.948,0.4659,21.4298,5.0,1.0,1.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,37.3,37.92749660010729,2.847378923087672,42.91260938324327,1,7742,training
-B-255,peroxyacetic acid,"InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3",KFSLWBXXFJQRDL-UHFFFAOYSA-N,CC(=O)OO,1.1189,0.0,1,G1,76.051,0.0224999999999999,14.3948,5.0,3.0,1.0,3.0,0.0,30.0,0.0,0.0,0.0,0.0,46.53,29.102789539711125,2.847378923087672,40.1577218810798,1,7742,training
-B-257,dichloroacetic acid,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",JXTHNDFMNIQAHM-UHFFFAOYSA-N,OC(=O)C(Cl)Cl,0.8896,0.0,1,G1,128.942,0.8747,23.1298,6.0,1.0,1.0,4.0,1.0,36.0,0.0,0.0,0.0,0.0,37.3,44.66648144822928,3.2575861612334887,60.568425030288566,1,7742,training
-B-259,d-pantothenic acid,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",GHOKWGTUZJEAQD-UHFFFAOYSA-N,CC(C)(CO)C(O)C(=O)NCCC(O)=O,0.6591,0.0,1,G1,219.237,-1.0432999999999997,52.13610000000003,15.0,4.0,4.0,6.0,6.0,88.0,0.0,0.0,0.0,0.0,106.86,87.91439558328604,4.050539880408987,238.6572029354464,1,7742,training
-B-263,"benzenesulfonamide, 4-amino-n-[5-(1-methylethyl)","InChI=1S/C11H14N4O2S2/c1-7(2)10-13-14-11(18-10)15-19(16,17)9-5-3-8(12)4-6-9/h3-7H,12H2,1-2H3,(H,14,15)",OPIGMRDAPFQALU-UHFFFAOYSA-N,CC(C)c1sc(N[S](=O)(=O)c2ccc(N)cc2)nn1,-3.4141,0.0,1,G1,298.393,2.0445,75.66090000000001,19.0,6.0,2.0,8.0,4.0,102.0,2.0,0.0,0.0,2.0,97.97,115.28196524249591,2.229044698280928,662.2585618674996,1,7742,training
-B-264,"peroxide, bis(1-methyl-1-phenylethyl)","InChI=1S/C18H22O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3",XMNIXWIUMCBBBL-UHFFFAOYSA-N,CC(C)(OOC(C)(C)c1ccccc1)c2ccccc2,-5.7692,0.014646629,2,G3,270.372,4.805200000000005,81.10600000000007,20.0,2.0,0.0,2.0,5.0,106.0,2.0,0.0,0.0,2.0,18.46,120.83453578669274,2.080213974786274,478.35938487514255,1,7742,training
-B-265,p-tert-amylphenol,"InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3",NRZWYNLTFLDQQX-UHFFFAOYSA-N,CCC(C)(C)c1ccc(O)cc1,-2.9902,0.0267267555000001,2,G3,164.248,3.079800000000001,51.42380000000004,12.0,1.0,1.0,1.0,2.0,66.0,1.0,0.0,0.0,1.0,20.23,74.05034744367602,2.9642864574405583,246.2115519825244,1,7742,training
-B-272,musk ketone,"InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3",WXCMHFPAUCOJIG-UHFFFAOYSA-N,CC(=O)c1c(C)c(c(c(c1C)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,-5.1901,0.0,1,G1,294.307,3.6199400000000033,77.92930000000001,21.0,5.0,0.0,7.0,3.0,114.0,1.0,0.0,0.0,1.0,103.35,121.81841357971317,4.1661356749356,615.3038176152639,1,7742,training
-B-274,purpurin,"InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H",BBNQQADTFFCFGB-UHFFFAOYSA-N,Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O,-4.6024,0.0,1,G1,256.213,1.5787999999999995,64.74340000000002,19.0,5.0,3.0,5.0,0.0,94.0,2.0,0.0,1.0,3.0,94.83,106.91829585750057,2.4251758065888405,745.7418105144527,1,7742,training
-B-276,coumachlor,"InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,23H,10H2,1H3",HENZOLWOIZODCT-UHFFFAOYSA-N,CC(=O)CC(c1ccc(Cl)cc1)C2=C(O)Oc3ccccc3C2=O,-5.836,0.0,1,G1,342.7780000000001,4.263000000000003,92.74180000000004,24.0,4.0,1.0,5.0,4.0,122.0,3.0,0.0,0.0,3.0,67.50999999999999,142.8552913180569,2.242640220213431,957.2578858098648,1,7742,training
-B-277,"benzoic acid, 2- bis(4-hydroxyphenyl)methyl -","InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)",FFFPYJTVNSSLBQ-UHFFFAOYSA-N,Oc1ccc(cc1)C(c2ccc(O)cc2)c3ccccc3C(O)=O,-3.2626,0.0,1,G1,320.3440000000001,3.976200000000002,90.55990000000006,24.0,3.0,3.0,4.0,4.0,120.0,3.0,0.0,0.0,3.0,77.75999999999999,138.81969911705008,2.2070448331967043,806.0671431072121,1,7742,training
-B-279,"1-amino-2-methyl-9,10-anthracenedione","InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3",ZLCUIOWQYBYEBG-UHFFFAOYSA-N,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1N,-5.8541,0.0,1,G1,237.258,2.35262,68.89840000000001,18.0,3.0,1.0,3.0,0.0,88.0,2.0,0.0,1.0,3.0,60.16,104.24042741232184,2.3767550120547685,701.634943943392,1,7742,training
-B-280,"1,8-anthraquinonedisulfonic acid","InChI=1S/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)",IJNPIHLZSZCGOC-UHFFFAOYSA-N,O[S](=O)(=O)c1cccc2C(=O)c3cccc(c3C(=O)c12)[S](O)(=O)=O,1.2572,0.0,1,G1,368.3440000000001,0.9554000000000002,79.37820000000004,24.0,6.0,2.0,10.0,2.0,124.0,2.0,0.0,1.0,3.0,142.88,135.79286662099378,2.463892691270332,1039.8595702093128,1,7742,training
-B-284,pindone,"InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3",RZKYEQDPDZUERB-UHFFFAOYSA-N,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,-4.107,0.0,1,G1,230.263,2.2970000000000006,63.05500000000003,17.0,3.0,0.0,3.0,1.0,88.0,1.0,0.0,1.0,2.0,51.21,99.82967518127192,2.473696164244312,485.5140143261252,1,7742,training
-B-287,"4(1h)-quinolinone, 1-methyl-","InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3",CSJAXRKDCCWCSJ-UHFFFAOYSA-N,CN1C=CC(=O)c2ccccc12,-0.9818,0.0,1,G1,159.188,1.5385,49.18900000000002,12.0,2.0,0.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,22.0,70.06915133321438,3.0484072358912115,470.4674283486557,1,7742,training
-B-290,phytic acid,"InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-",IMQLKJBTEOYOSI-GPIVLXJGSA-N,O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O,0.1804,0.0,1,G1,660.0300000000004,-3.132600000000001,101.50259999999996,36.0,12.0,12.0,30.0,12.0,216.0,0.0,1.0,1.0,1.0,400.56000000000006,197.06787089652727,4.041377738873488,817.8311269922161,1,7742,training
-B-292,o-terphenyl,InChI=1S/C18H14/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16/h1-14H,OIAQMFOKAXHPNH-UHFFFAOYSA-N,c1ccc(cc1)c2ccccc2c3ccccc3,-5.2692,0.0,1,G1,230.31,5.020600000000004,77.31400000000004,18.0,0.0,0.0,0.0,2.0,86.0,3.0,0.0,0.0,3.0,0.0,107.54559153162504,2.177338239934605,565.9660655475085,1,7742,training
-B-294,"2,6-dihydroxy-anthraquinone","InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H",APAJFZPFBHMFQR-UHFFFAOYSA-N,Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1,-5.8892,0.0,1,G1,240.214,1.8732,63.07860000000002,18.0,4.0,2.0,4.0,0.0,88.0,2.0,0.0,1.0,3.0,74.6,102.12406210530456,2.3147588544522666,639.4353339687134,1,7742,training
-B-296,diphenyl phthalate,InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H,DWNAQMUDCDVSLT-UHFFFAOYSA-N,O=C(Oc1ccccc1)c2ccccc2C(=O)Oc3ccccc3,-6.5891,0.0,1,G1,318.328,4.125000000000003,89.24300000000002,24.0,4.0,0.0,4.0,4.0,118.0,3.0,0.0,0.0,3.0,52.60000000000001,138.82561041951956,1.8205415109696528,769.2824078454845,1,7742,training
-B-298,didecyl phthalate,"InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3",PGIBJVOPLXHHGS-UHFFFAOYSA-N,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,-9.3076,0.0,1,G1,446.6720000000005,8.281600000000006,132.22700000000006,32.0,4.0,0.0,4.0,20.0,182.0,1.0,0.0,0.0,1.0,52.60000000000001,196.0102642953237,2.2375678668586367,558.2048653628334,1,7742,training
-B-299,xanthoxyletin,"InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3",JSJIIHRNDMLJGK-UHFFFAOYSA-N,COc1c2C=CC(=O)Oc2cc3OC(C)(C)C=Cc13,-3.81,0.0,1,G1,258.273,2.985800000000002,72.77700000000003,19.0,4.0,0.0,4.0,1.0,98.0,2.0,0.0,1.0,3.0,48.67,109.8007155349649,2.361669969172965,737.6293642377805,1,7742,training
-B-300,8-chlorotheophylline,"InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)",RYIGNEOBDRVTHA-UHFFFAOYSA-N,CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O,-1.5075,0.0,1,G1,214.612,-0.3863000000000005,51.5857,14.0,5.0,1.0,7.0,0.0,74.0,2.0,0.0,0.0,2.0,72.68,82.75730964403908,3.1743854173727075,620.8771075398187,1,7742,training
-B-301,"benzoic acid, 2-(4-chlorobenzoyl)-","InChI=1S/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)",YWECCEXWKFHHQJ-UHFFFAOYSA-N,OC(=O)c1ccccc1C(=O)c2ccc(Cl)cc2,-2.7171,0.0,1,G1,260.676,3.269200000000001,68.28580000000002,18.0,2.0,1.0,4.0,3.0,90.0,2.0,0.0,0.0,2.0,54.37,108.63892573351944,2.459795907470056,602.6910984790119,1,7742,training
-B-303,3'-methylphthalanilic acid,"InChI=1S/C15H13NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)",AZPJXONNBLOZFE-UHFFFAOYSA-N,Cc1cccc(NC(=O)c2ccccc2C(O)=O)c1,-2.407,0.0,1,G1,255.273,2.945520000000001,72.53350000000003,19.0,2.0,2.0,4.0,3.0,96.0,2.0,0.0,0.0,2.0,66.4,110.25046380464244,2.2795684071549243,634.7927427712116,1,7742,training
-B-304,"2,7-naphthalenedisulfonic acid, 1-amino-","InChI=1S/C10H9NO6S2/c11-9-3-4-10(19(15,16)17)8-5-6(18(12,13)14)1-2-7(8)9/h1-5H,11H2,(H,12,13,14)(H,15,16,17)",JSBQMQFABBMNSV-UHFFFAOYSA-N,Nc1ccc(c2cc(ccc12)[S](O)(=O)=O)[S](O)(=O)=O,-0.2592,0.0,1,G1,303.31700000000006,0.9154000000000002,67.98960000000002,19.0,5.0,3.0,9.0,2.0,102.0,2.0,0.0,0.0,2.0,134.76,108.71023036832612,2.978954274654044,870.2731742836017,1,7742,training
-B-305,"1,6-naphthalenedisulfonic acid, 4-amino-","InChI=1S/C10H9NO6S2/c11-9-3-4-10(19(15,16)17)7-2-1-6(5-8(7)9)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)",QUFFRITXLMVPMV-UHFFFAOYSA-N,Nc1ccc(c2ccc(cc12)[S](O)(=O)=O)[S](O)(=O)=O,-1.643,0.0,1,G1,303.31700000000006,0.9154000000000002,67.98960000000002,19.0,5.0,3.0,9.0,2.0,102.0,2.0,0.0,0.0,2.0,134.76,108.71023036832612,2.9324305727929096,870.2731742836017,1,7742,training
-B-307,diphenylacetonitrile,"InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H",NEBPTMCRLHKPOB-UHFFFAOYSA-N,N#CC(c1ccccc1)c2ccccc2,-2.9437,0.0,1,G1,193.249,3.342080000000002,60.34000000000003,15.0,1.0,0.0,1.0,2.0,72.0,2.0,0.0,0.0,2.0,23.79,89.61096123582294,2.3923079888567997,414.2023031575267,1,7742,training
-B-309,8-quinolinecarboxylic acid,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",QRDZFPUVLYEQTA-UHFFFAOYSA-N,OC(=O)c1cccc2cccnc12,-1.7447,0.0,1,G1,173.171,1.933,48.702300000000015,13.0,2.0,1.0,3.0,1.0,64.0,2.0,0.0,0.0,2.0,50.19,74.65341359881505,2.83097565836767,459.93632858848656,1,7742,training
-B-310,"benzaldehyde, 3,4,5-trimethoxy-","InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3",OPHQOIGEOHXOGX-UHFFFAOYSA-N,COc1cc(C=O)cc(OC)c1OC,-2.1195,0.0,1,G1,196.202,1.5248999999999997,51.48550000000003,14.0,4.0,0.0,4.0,4.0,76.0,1.0,0.0,0.0,1.0,44.760000000000005,82.3933293656478,3.309285566741771,307.88903760611623,1,7742,training
-B-311,"benzoic acid, 2-hydroxy-, 3-methylbutyl ester","InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3",PMGCQNGBLMMXEW-UHFFFAOYSA-N,CC(C)CCOC(=O)c1ccccc1O,-3.1572,0.0,1,G1,208.257,2.5951000000000017,57.84430000000004,15.0,3.0,1.0,3.0,4.0,82.0,1.0,0.0,0.0,1.0,46.53,89.69035688762328,2.50866447696668,331.39404607382073,1,7742,training
-B-312,"benzoic acid, 2-hydroxy-, 2-hydroxyethyl ester","InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2",LVYLCBNXHHHPSB-UHFFFAOYSA-N,OCCOC(=O)c1ccccc1O,-1.1567,0.0,1,G1,182.175,0.5412999999999999,45.475100000000026,13.0,4.0,2.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,66.76,75.38976429662947,2.710721902361315,295.421105250796,1,7742,training
-B-313,n-acetyl-dl-tryptophan,"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1",DZTHIGRZJZPRDV-LBPRGKRZSA-M,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O,-2.3122,0.0,1,G1,245.258,-0.0350000000000003,64.61440000000002,18.0,3.0,2.0,5.0,4.0,94.0,2.0,0.0,0.0,2.0,85.02000000000001,103.81407878012112,2.255584922915833,588.6888111996076,1,7742,training
-B-314,6-chloropurine,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",ZKBQDFAWXLTYKS-UHFFFAOYSA-N,Clc1ncnc2nc[nH]c12,-1.4901,0.0,1,G1,154.56,1.0062999999999998,36.69370000000001,10.0,3.0,1.0,5.0,0.0,50.0,2.0,0.0,0.0,2.0,54.46,61.284438241967685,2.950090305322589,355.1754374062279,1,7742,training
-B-317,2-methyl-6-chlorophenol,"InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3",YPNZJHFXFVLXSE-UHFFFAOYSA-N,Cc1cccc(Cl)c1O,-0.7739,0.0,1,G1,142.585,2.3540200000000007,37.85380000000001,9.0,1.0,1.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,58.89384521297126,3.2478347337367026,199.9061775999341,1,7742,training
-B-318,"1,2,3-trihydroxybenzene","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",WQGWDDDVZFFDIG-UHFFFAOYSA-N,Oc1cccc(O)c1O,0.6043,0.04785,2,G3,126.11099999999998,0.8033999999999997,31.436399999999992,9.0,3.0,3.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,60.69,51.814104376085,3.2478347337367026,199.2929995478469,1,7742,training
-B-324,"2,4,6-trichlorophenol","InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",LINPIYWFGCPVIE-UHFFFAOYSA-N,Oc1c(Cl)cc(Cl)cc1Cl,-2.3924,0.0262,2,G3,197.448,3.3523999999999994,43.13680000000001,10.0,1.0,1.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,73.135435552338,3.310532874722407,236.16499587006643,1,7742,training
-B-325,2-acetylthiophene,"InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3",WYJOVVXUZNRJQY-UHFFFAOYSA-N,CC(=O)c1sccc1,-0.9549,0.0,1,G1,126.17999999999996,1.9507,34.3235,8.0,2.0,0.0,2.0,1.0,42.0,1.0,0.0,0.0,1.0,17.07,51.96317271874543,2.9283752374267684,176.41842212960407,1,7742,training
-B-327,3-trifluoromethyl-4-nitrophenol,"InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H",ZEFMBAFMCSYJOO-UHFFFAOYSA-N,Oc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O,-1.6172,0.0,1,G1,207.107,2.3192000000000004,39.76320000000001,14.0,3.0,1.0,7.0,1.0,76.0,1.0,0.0,0.0,1.0,63.37,75.74016091736809,3.3771158134046155,374.93303613863793,1,7742,training
-B-329,dinoseb,"InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3",OWZPCEFYPSAJFR-UHFFFAOYSA-N,CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,-3.6646,0.2573985867026204,3,G5,240.215,2.7221000000000024,60.121600000000015,17.0,5.0,1.0,7.0,4.0,92.0,1.0,0.0,0.0,1.0,106.51,96.99135677427898,3.4804705364557766,472.0092160085263,1,7742,training
-B-331,"1,2-benzenedicarboxamide","InChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)",NAYYNDKKHOIIOD-UHFFFAOYSA-N,NC(=O)c1ccccc1C(N)=O,-2.4371,0.2414499999999999,2,G3,164.16399999999996,-0.1155999999999998,43.4778,12.0,2.0,2.0,4.0,2.0,62.0,1.0,0.0,0.0,1.0,86.18,69.16411294240314,3.267076195703771,300.58467465916425,1,7742,training
-B-334,"benzeneacetic acid, 2-carboxy-","InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",ZHQLTKAVLJKSKR-UHFFFAOYSA-N,OC(=O)Cc1ccccc1C(O)=O,-1.0515,0.0,1,G1,180.159,1.0119,44.74110000000001,13.0,2.0,2.0,4.0,3.0,68.0,1.0,0.0,0.0,1.0,74.6,74.43774116716635,3.0435273546341013,343.22286772671646,1,7742,training
-B-335,4-chloro-2-nitroaniline,"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",PBGKNXWGYQPUJK-UHFFFAOYSA-N,Nc1ccc(Cl)cc1[N+]([O-])=O,-2.5380000000000003,0.3583482913499998,2,G3,172.571,1.8304,42.518800000000006,11.0,3.0,1.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,69.16,67.72753576589115,3.232208870305491,300.6337992264624,1,7742,training
-B-336,4-chloro-2-nitrophenol,"InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H",NWSIFTLPLKCTSX-UHFFFAOYSA-N,Oc1ccc(Cl)cc1[N+]([O-])=O,-3.0902,0.0,1,G1,173.55499999999998,1.9538,39.77120000000001,11.0,3.0,1.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,63.37,67.18187882107445,3.232208870305491,299.8789117242989,1,7742,training
-B-338,chlorothymol,"InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3",KFZXVMNBUMVKLN-UHFFFAOYSA-N,CC(C)c1cc(Cl)c(C)cc1O,-2.2664,0.0,1,G1,184.666,3.4774200000000026,51.94280000000003,12.0,1.0,1.0,2.0,1.0,66.0,1.0,0.0,0.0,1.0,20.23,77.9886715561611,3.231552503570132,292.1352079833958,1,7742,training
-B-343,1-bromonaphthalene,InChI=1S/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,DLKQHBOKULLWDQ-UHFFFAOYSA-N,Brc1cccc2ccccc12,-4.3468,0.0,1,G1,207.07,3.6023000000000014,51.648000000000025,11.0,0.0,0.0,1.0,0.0,54.0,2.0,0.0,0.0,2.0,0.0,73.98061525687352,2.9131611636048604,374.03449039867854,1,7742,training
-B-345,penicillic acid,"InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)",VOUGEZYPVGAPBB-UHFFFAOYSA-N,COC(=CC(O)=O)C(=O)C(C)=C,-0.9299,0.0,1,G1,170.16399999999996,0.7464999999999999,42.548800000000014,12.0,3.0,1.0,4.0,4.0,66.0,0.0,0.0,0.0,0.0,63.6,70.14546294602772,4.678586387965393,249.7834751254812,1,7742,training
-B-347,"4,4-bis(dimethylamino)benzophenone","InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3",VVBLNCFGVYUYGU-UHFFFAOYSA-N,CN(C)c1ccc(cc1)C(=O)c2ccc(cc2)N(C)C,-2.8267,0.0,1,G1,268.36,3.0496000000000016,84.97050000000004,20.0,3.0,0.0,3.0,4.0,104.0,2.0,0.0,0.0,2.0,23.550000000000004,119.99439733799456,2.2190020999743023,529.8919984605118,1,7742,training
-B-350,quinoxaline,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,XSCHRSMBECNVNS-UHFFFAOYSA-N,c1ccc2nccnc2c1,0.7051,0.0,1,G1,130.15,1.6297999999999997,39.53800000000001,10.0,2.0,0.0,2.0,0.0,48.0,2.0,0.0,0.0,2.0,25.78,58.5523636131252,2.888051601657992,278.23446335792846,1,7742,training
-B-351,2-naphthylamine,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",JBIJLHTVPXGSAM-UHFFFAOYSA-N,Nc1ccc2ccccc2c1,-2.8795,0.0,1,G1,143.189,2.4220000000000006,48.36040000000002,11.0,1.0,1.0,1.0,0.0,54.0,2.0,0.0,0.0,2.0,26.02,65.45295834824489,2.828901215620696,379.2844903986785,1,7742,training
-B-353,methapyrilene,"InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3",HNJJXZKZRAWDPF-UHFFFAOYSA-N,CN(C)CCN(Cc1sccc1)c2ccccn2,-2.6383,0.0,1,G1,261.394,2.7113000000000014,78.16000000000004,18.0,4.0,0.0,4.0,6.0,96.0,2.0,0.0,0.0,2.0,19.37,112.6928864893088,2.0732034269229183,439.32736809121815,1,7742,training
-B-354,4-phenylcatechol,"InChI=1S/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H",QDNPCYCBQFHNJC-UHFFFAOYSA-N,Oc1ccc(cc1O)c2ccccc2,-2.0659,0.0,1,G1,186.21,2.764800000000001,55.20760000000003,14.0,2.0,2.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,40.46,82.07696482995303,2.483814803753657,435.3296467381504,1,7742,training
-B-355,m-terphenyl,InChI=1S/C18H14/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16/h1-14H,YJTKZCDBKVTVBY-UHFFFAOYSA-N,c1ccc(cc1)c2cccc(c2)c3ccccc3,-5.183,0.0,1,G1,230.31,5.020600000000004,77.31400000000004,18.0,0.0,0.0,0.0,2.0,86.0,3.0,0.0,0.0,3.0,0.0,107.54559153162504,2.053580217290233,569.7160655475084,1,7742,training
-B-357,"2,3-naphthalenediol","InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H",JRNGUTKWMSBIBF-UHFFFAOYSA-N,Oc1cc2ccccc2cc1O,-2.7377,0.0,1,G1,160.17199999999997,2.251000000000001,47.27760000000002,12.0,2.0,2.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,40.46,69.7015351556242,2.8395199428108358,380.60813525322834,1,7742,training
-B-358,"ethanol, 2-(ethylphenylamino)-","InChI=1S/C10H15NO/c1-2-11(8-9-12)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3",HYVGFUIWHXLVNV-UHFFFAOYSA-N,CCN(CCO)c1ccccc1,-1.9171,0.0,1,G1,165.236,1.5052,51.41480000000004,12.0,2.0,1.0,2.0,4.0,66.0,1.0,0.0,0.0,1.0,23.47,73.44523899948278,2.662895642916564,210.33838110546367,1,7742,training
-B-359,"3,6-diaminoacridine","InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2",WDVSHHCDHLJJJR-UHFFFAOYSA-N,Nc1ccc2cc3ccc(N)cc3nc2c1,0.3783,0.0,1,G1,209.252,2.5524000000000004,68.0738,16.0,3.0,2.0,3.0,0.0,78.0,3.0,0.0,0.0,3.0,64.93,92.69416155793932,2.4397721399992816,632.1378427386805,1,7742,training
-B-360,4-acetylbiphenyl,"InChI=1S/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3",QCZZSANNLWPGEA-UHFFFAOYSA-N,CC(=O)c1ccc(cc1)c2ccccc2,-3.3104,0.0,1,G1,196.249,3.5562000000000022,61.88250000000004,15.0,1.0,0.0,1.0,2.0,74.0,2.0,0.0,0.0,2.0,17.07,89.37990365439799,2.361069147232481,454.4571906596901,1,7742,training
-B-361,p-nitrobiphenyl,InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,BAJQRLZAPXASRD-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(cc1)c2ccccc2,-5.2094,0.0,1,G1,199.209,3.261800000000002,58.53240000000003,15.0,2.0,0.0,3.0,2.0,74.0,2.0,0.0,0.0,2.0,43.14,87.1414730480608,2.361069147232481,462.7406095598427,1,7742,training
-B-362,"benzaldehyde, 2,5-dimethoxy-","InChI=1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3",AFUKNJHPZAVHGQ-UHFFFAOYSA-N,COc1ccc(OC)c(C=O)c1,-2.3202,0.0,1,G1,166.176,1.5163,44.93350000000002,12.0,3.0,0.0,3.0,3.0,64.0,1.0,0.0,0.0,1.0,35.53,70.9148420217443,3.0999386159446907,281.102178757748,1,7742,training
-B-364,2-quinolinecarboxylic acid,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",LOAUVZALPPNFOQ-UHFFFAOYSA-N,OC(=O)c1ccc2ccccc2n1,-1.0911,0.0,1,G1,173.171,1.933,48.702300000000015,13.0,2.0,1.0,3.0,1.0,64.0,2.0,0.0,0.0,2.0,50.19,74.65341359881505,2.6860346638769905,465.18632858848656,1,7742,training
-B-367,"quinoline, 2,7-dimethyl-","InChI=1S/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3",QXKPLNCZSFACPU-UHFFFAOYSA-N,Cc1ccc2ccc(C)nc2c1,-1.9424,0.0,1,G1,157.21599999999998,2.8516400000000006,51.21700000000002,12.0,1.0,0.0,1.0,0.0,60.0,2.0,0.0,0.0,2.0,12.89,72.06259986097191,2.797846408466882,381.5236683970916,1,7742,training
-B-368,"2-chloro-n,n-diallylacetamide","InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2",MDBGGTQNNUOQRC-UHFFFAOYSA-N,ClCC(=O)N(CC=C)CC=C,-0.9452,0.0,1,G1,173.64299999999997,1.4258,47.69400000000002,11.0,1.0,0.0,3.0,5.0,62.0,0.0,0.0,0.0,0.0,20.31,72.1392617613661,3.952612951104181,146.17104785693348,1,7742,training
-B-369,"2,4,5-tb","InChI=1S/C10H9Cl3O3/c11-6-4-8(13)9(5-7(6)12)16-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15)",RTWCZQFXFMXXKP-UHFFFAOYSA-N,OC(=O)CCCOc1cc(Cl)c(Cl)cc1Cl,-3.8294,0.0,1,G1,283.538,3.8904000000000014,63.836800000000025,16.0,2.0,1.0,6.0,5.0,88.0,1.0,0.0,0.0,1.0,46.53,107.87027133947504,2.537807527581172,393.1407987110952,1,7742,training
-B-370,"1,3-butanedione, 1-phenyl-","InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3",CVBUKMMMRLOKQR-UHFFFAOYSA-N,CC(=O)CC(=O)c1ccccc1,-2.6268,0.0,1,G1,162.188,1.8484,46.07050000000002,12.0,2.0,0.0,2.0,3.0,62.0,1.0,0.0,0.0,1.0,34.14,71.21421577717092,2.725078186491341,287.9667060215555,1,7742,training
-B-371,"benzoic acid, anhydride",InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H,CHIHQLCVLOXUJW-UHFFFAOYSA-N,O=C(OC(=O)c1ccccc1)c2ccccc2,-4.3546,0.0,1,G1,226.231,2.6838000000000006,62.63000000000003,17.0,3.0,0.0,3.0,2.0,84.0,2.0,0.0,0.0,2.0,43.370000000000005,98.65497098394864,2.079926562733872,468.17829035170257,1,7742,training
-B-372,"2,4-d, isopropyl ester","InChI=1S/C11H12Cl2O3/c1-7(2)16-11(14)6-15-10-4-3-8(12)5-9(10)13/h3-5,7H,6H2,1-2H3",WHOKDONDRZNCBC-UHFFFAOYSA-N,CC(C)OC(=O)COc1ccc(Cl)cc1Cl,-3.848,0.0,1,G1,263.12,3.323800000000002,63.18500000000003,16.0,3.0,0.0,5.0,4.0,88.0,1.0,0.0,0.0,1.0,35.53,104.25125870430084,2.5137710721643542,377.49246638571486,1,7742,training
-B-373,"benzoic acid, 4-amino-, 2-methylpropyl ester","InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3",PUYOAVGNCWPANW-UHFFFAOYSA-N,CC(C)COC(=O)c1ccc(N)cc1,-2.9437,0.0,1,G1,193.246,2.0816,55.97490000000003,14.0,3.0,1.0,3.0,3.0,76.0,1.0,0.0,0.0,1.0,52.32,83.87107171804337,2.5660357728607748,303.5684995540784,1,7742,training
-B-374,parethoxycaine,"InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3",OWWVHQUOYSPNNE-UHFFFAOYSA-N,CCOc1ccc(cc1)C(=O)OCCN(CC)CC,-2.7145,0.0,1,G1,265.3529999999999,2.5839000000000008,75.68150000000004,19.0,4.0,0.0,4.0,8.0,106.0,1.0,0.0,0.0,1.0,38.77,114.86432837832731,2.4032661185674624,371.4820059877595,1,7742,training
-B-377,"2,4-d, butyl ester","InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3",UQMRAFJOBWOFNS-UHFFFAOYSA-N,CCCCOC(=O)COc1ccc(Cl)cc1Cl,-3.78,0.0,1,G1,277.147,3.715500000000002,67.82400000000004,17.0,3.0,0.0,5.0,6.0,94.0,1.0,0.0,0.0,1.0,35.53,110.61620081869748,2.366463998272113,380.01353248332697,1,7742,training
-B-378,mcpb,"InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)",LLWADFLAOKUBDR-UHFFFAOYSA-N,Cc1cc(Cl)ccc1OCCCC(O)=O,-3.678,0.0,1,G1,228.67499999999995,2.8920200000000005,58.55380000000003,15.0,2.0,1.0,4.0,5.0,82.0,1.0,0.0,0.0,1.0,46.53,93.62868100010836,2.404692996477169,349.6863125286536,1,7742,training
-B-379,"2,4-deb","InChI=1S/C15H12Cl2O3/c16-12-6-7-14(13(17)10-12)19-8-9-20-15(18)11-4-2-1-3-5-11/h1-7,10H,8-9H2",LGURYBCSJPXHTF-UHFFFAOYSA-N,Clc1ccc(OCCOC(=O)c2ccccc2)c(Cl)c1,-3.8118,0.0,1,G1,311.164,4.229200000000002,78.68150000000003,20.0,3.0,0.0,5.0,5.0,104.0,2.0,0.0,0.0,2.0,35.53,126.5784686815717,1.778825888320389,584.9274267055372,1,7742,training
-B-380,"2-ethyl-1,3-hexandiol","InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3",RWLALWYNXFYRGW-UHFFFAOYSA-N,CCCC(O)C(CC)CO,-0.5418,0.4225999999999999,2,G3,146.23,1.1659,41.781600000000005,10.0,2.0,2.0,2.0,5.0,62.0,0.0,0.0,0.0,0.0,40.46,62.88231333299781,3.529930309226677,69.65784284662087,1,7742,training
-B-382,triethylene glycol bis(2-ethylbutyrate),"InChI=1S/C18H34O6/c1-5-15(6-2)17(19)23-13-11-21-9-10-22-12-14-24-18(20)16(7-3)8-4/h15-16H,5-14H2,1-4H3",JEYLQCXBYFQJRO-UHFFFAOYSA-N,CCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CC,-3.2386,0.0,1,G1,346.46400000000006,2.978400000000001,91.70000000000007,24.0,6.0,0.0,6.0,15.0,142.0,0.0,0.0,0.0,0.0,71.06,145.72049209068695,3.428758790005351,291.4706749870192,1,7742,training
-B-384,"3,4-xylidine","InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3",DOLQYFPDPKPQSS-UHFFFAOYSA-N,Cc1ccc(N)cc1C,-1.5036,0.0,1,G1,121.183,1.88564,40.32840000000001,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,55.50117804530289,3.171678030440915,215.80766205433727,1,7742,training
-B-386,"3,4-dichlorophenol","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",WDNBURPWRNALGP-UHFFFAOYSA-N,Oc1ccc(Cl)c(Cl)c1,-1.2458,0.0,1,G1,163.003,2.6990000000000007,38.12680000000001,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,62.83216932545633,3.171678030440916,222.29788705001036,1,7742,training
-B-387,ethyl oxalate,"InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3",WYACBZDAHNBPPB-UHFFFAOYSA-N,CCOC(=O)C(=O)OCC,-0.6085,0.0,1,G1,146.14199999999997,0.1126,33.26599999999999,10.0,4.0,0.0,4.0,2.0,58.0,0.0,0.0,0.0,0.0,52.60000000000001,59.11409625891388,3.6012554446032645,113.70950594454668,1,7742,training
-B-389,"2,3-dibromo-1-propanol","InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2",QWVCIORZLNBIIC-UHFFFAOYSA-N,OCC(Br)CBr,-0.6222,0.0,1,G1,217.888,1.1371,33.5948,6.0,1.0,1.0,3.0,2.0,38.0,0.0,0.0,0.0,0.0,20.23,53.998464220101496,2.7541847860376616,27.97416845103709,1,7742,training
-B-390,"1,2,3-trichloropropane","InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",CFXQEHVMCRXUSD-UHFFFAOYSA-N,ClCC(Cl)CCl,-1.9255,0.0,1,G1,147.43200000000002,2.0714,31.080999999999992,6.0,0.0,0.0,3.0,2.0,38.0,0.0,0.0,0.0,0.0,0.0,52.37893393726779,2.7541847860376616,25.219280948873624,1,7742,training
-B-391,2-amino-1-butanol,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",JCBPETKZIGVZRE-UHFFFAOYSA-N,CCC(N)CO,1.0499,0.0,1,G1,89.13799999999999,-0.2840000000000001,25.3522,6.0,2.0,2.0,2.0,2.0,38.0,0.0,0.0,0.0,0.0,46.25,37.9682018202281,2.7541847860376616,26.72905595320056,1,7742,training
-B-392,"3-chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2",SSZWWUDQMAHNAQ-UHFFFAOYSA-N,OCC(O)CCl,0.9565,0.0,1,G1,110.54000000000002,-0.4216,23.812599999999996,6.0,2.0,2.0,3.0,2.0,38.0,0.0,0.0,0.0,0.0,40.46,41.36086898789646,2.7541847860376616,27.97416845103709,1,7742,training
-B-400,2-(bis(1-methylethyl)amino)ethanol,"InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3",ZYWUVGFIXPNBDL-UHFFFAOYSA-N,CC(C)N(CCO)C(C)C,-1.0829,0.0,1,G1,145.24599999999998,1.0975,44.063800000000015,10.0,2.0,1.0,2.0,4.0,62.0,0.0,0.0,0.0,0.0,23.47,63.84791325100518,3.728002409310191,73.32677655889418,1,7742,training
-B-401,"l-valine, n-acetyl-","InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1",IHYJTAOFMMMOPX-LURJTMIESA-N,CC(C)[C@H](NC(C)=O)C(O)=O,-0.3599,0.0,1,G1,159.18499999999997,0.2316999999999998,40.0785,11.0,2.0,2.0,4.0,3.0,64.0,0.0,0.0,0.0,0.0,66.4,65.59604385010077,4.11529460833615,165.0686213592998,1,7742,training
-B-404,"phenol, 2,2'-thiobis 4,6-dichloro-","InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H",JFIOVJDNOJYLKP-UHFFFAOYSA-N,Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O,-4.9495,0.0,1,G1,356.057,5.862600000000001,80.37660000000001,19.0,3.0,2.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,40.46,133.41313976284496,2.4729202264566297,590.6118891901951,1,7742,training
-B-407,"pentanoic acid, 2-methyl-","InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",OVBFMEVBMNZIBR-UHFFFAOYSA-N,CCCC(C)C(O)=O,-0.889,0.0448483863499999,2,G3,116.15999999999998,1.5072,31.70779999999998,8.0,1.0,1.0,2.0,3.0,48.0,0.0,0.0,0.0,0.0,37.3,49.51971745205236,3.318087197283996,78.59772060569361,1,7742,training
-B-408,ethyl lactate,"InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3",LZCLXQDLBQLTDK-UHFFFAOYSA-N,CCOC(=O)C(C)O,0.9276,0.0,1,G1,118.13199999999998,-0.0697,28.313799999999983,8.0,3.0,1.0,3.0,2.0,48.0,0.0,0.0,0.0,0.0,46.53,48.26832056716263,3.329150037184473,77.74296763342026,1,7742,training
-B-410,isobutyl isobutyrate,"InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3",RXGUIWHIADMCFC-UHFFFAOYSA-N,CC(C)COC(=O)C(C)C,-2.1590000000000003,0.1219999999999998,2,G3,144.21399999999997,1.8416,40.635000000000005,10.0,2.0,0.0,2.0,3.0,60.0,0.0,0.0,0.0,0.0,26.3,62.568913158156434,3.4037533061532064,105.82521876648651,1,7742,training
-B-415,"1,2-benzenediol, 4-(1,1-dimethylethyl)-","InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3",XESZUVZBAMCAEJ-UHFFFAOYSA-N,CC(C)(C)c1ccc(O)c(O)c1,-1.9197,0.1611330062,2,G3,166.21999999999997,2.395300000000001,48.47160000000004,12.0,2.0,2.0,2.0,0.0,66.0,1.0,0.0,0.0,1.0,40.46,72.47963908147543,3.138261335720987,284.3803204812324,1,7742,training
-B-420,"benzenesulfonyl chloride, 4-iodo-","InChI=1S/C6H4ClIO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H",POXFXTSTVWDWIR-UHFFFAOYSA-N,Cl[S](=O)(=O)c1ccc(I)cc1,-4.2686,0.0,1,G1,302.52,2.2187,52.197800000000015,11.0,2.0,0.0,5.0,1.0,60.0,1.0,0.0,0.0,1.0,34.14,83.12570910240471,3.2015159310664942,343.3499619957353,1,7742,training
-B-422,alpha-methylbenzyl alcohol,"InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3",WAPNOHKVXSQRPX-UHFFFAOYSA-N,CC(O)c1ccccc1,-1.7969,0.4958520111361816,3,G5,122.16699999999996,1.7399,37.07580000000001,9.0,1.0,1.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,2.848234050597751,167.1823264341432,1,7742,training
-B-423,(dichloromethyl)benzene,"InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H",CAHQGWAXKLQREW-UHFFFAOYSA-N,ClC(Cl)c1ccccc1,-2.809,0.6743457336000003,2,G2,161.031,3.1628000000000016,40.88900000000002,9.0,0.0,0.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,0.0,64.40287768765691,2.848234050597751,169.53084197973996,1,7742,training
-B-424,picolinic acid,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",SIOXPEMLGUPBBT-UHFFFAOYSA-N,OC(=O)c1ccccn1,0.892,0.0,1,G1,123.11099999999998,0.7797999999999999,31.196299999999997,9.0,2.0,1.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,50.19,51.971749067079855,2.981454614041131,207.5576620543373,1,7742,training
-B-425,populin,"InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1",HHSKNLJWHGXWPK-BFMVXSJESA-N,OCc1ccccc1O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O,-2.8925,0.0,1,G1,390.388,0.2222999999999998,96.39870000000003,28.0,8.0,4.0,8.0,6.0,150.0,2.0,1.0,1.0,3.0,125.68000000000002,161.0812958845531,1.6715106818270646,780.7849710428459,1,7742,training
-B-426,methyl gallate,"InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3",FBSFWRHWHYMIOG-UHFFFAOYSA-N,COC(=O)c1cc(O)c(O)c(O)c1,-1.2399,0.0,1,G1,184.147,0.5899999999999996,42.77590000000002,13.0,5.0,3.0,5.0,1.0,70.0,1.0,0.0,0.0,1.0,86.99000000000001,73.81905593442886,3.20372282479125,321.3827772609335,1,7742,training
-B-427,"2,6-dichloro-4-nitroaniline","InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",BIXZHMJUSMUDOQ-UHFFFAOYSA-N,Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O,-4.4709,0.0,1,G1,207.016,2.4838000000000005,47.5288,12.0,3.0,1.0,6.0,1.0,64.0,1.0,0.0,0.0,1.0,69.16,78.03080199277282,3.306535412749064,317.31512465051026,1,7742,training
-B-428,"4-oxo-4h-pyran-2,6-dicarboxylic acid","InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)",PBAYDYUZOSNJGU-UHFFFAOYSA-N,OC(=O)C1=CC(=O)C=C(O1)C(O)=O,-1.1097,0.0,1,G1,184.103,0.0361999999999999,38.8966,13.0,4.0,2.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,104.81,71.03913797682254,3.350192975980872,379.9860982921892,1,7742,training
-B-432,p-(sec-butyl)phenol,"InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3",ZUTYZAFDFLLILI-UHFFFAOYSA-N,CCC(C)c1ccc(O)cc1,-2.1945,0.0,1,G1,150.22099999999998,2.9057000000000013,46.81280000000004,11.0,1.0,1.0,1.0,2.0,60.0,1.0,0.0,0.0,1.0,20.23,67.6854053292794,2.8057445316140472,212.81931585565167,1,7742,training
-B-436,terephthalic acid,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",KKEYFWRCBNTPAC-UHFFFAOYSA-N,OC(=O)c1ccc(cc1)C(O)=O,-4.0444,0.0727999999999999,2,G3,166.13199999999998,1.083,40.360600000000005,12.0,2.0,2.0,4.0,2.0,62.0,1.0,0.0,0.0,1.0,74.6,68.07279905276974,3.0061498337295465,279.3346746591642,1,7742,training
-B-437,2-(diethylamino)-ethanol,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",BFSVOASYOCHEOV-UHFFFAOYSA-N,CCN(CC)CCO,0.9311,0.0,1,G1,117.192,0.3205,34.87379999999999,8.0,2.0,1.0,2.0,4.0,50.0,0.0,0.0,0.0,0.0,23.47,51.11802902221197,3.0743734120651838,43.79319390447952,1,7742,training
-B-440,4-cyanopyridine,InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H,GPHQHTOMRSGBNZ-UHFFFAOYSA-N,N#Cc1ccncc1,-0.4154,0.0,1,G1,104.11199999999998,0.95328,28.952,8.0,2.0,0.0,2.0,0.0,38.0,1.0,0.0,0.0,1.0,36.68,47.4085728963088,3.049388908161901,197.5185620370296,1,7742,training
-B-441,3-cyanopyridine,"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",GZPHSAQLYPIAIN-UHFFFAOYSA-N,N#Cc1cccnc1,0.1128,0.0,1,G1,104.11199999999998,0.95328,28.952,8.0,2.0,0.0,2.0,0.0,38.0,1.0,0.0,0.0,1.0,36.68,47.4085728963088,3.049388908161901,197.5185620370296,1,7742,training
-B-444,tetrahydropyran-2-methanol,"InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2",ROTONRWJLXYJBD-UHFFFAOYSA-N,OCC1CCCCO1,0.9349,0.0,1,G1,116.16,0.5478000000000001,30.676799999999982,8.0,2.0,1.0,2.0,1.0,48.0,0.0,1.0,1.0,1.0,29.46,49.465909427986254,2.125016255414672,57.548875021634686,1,7742,training
-B-445,4-ethylmorpholine,"InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3",HVCNXQOWACZAFN-UHFFFAOYSA-N,CCN1CCOCC1,0.9386,0.25925968155,2,G3,115.176,0.3385,32.932999999999986,8.0,2.0,0.0,2.0,1.0,48.0,0.0,1.0,1.0,1.0,12.47,50.43150934599361,2.125016255414672,59.548875021634686,1,7742,training
-B-447,cloprop,"InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)",YNTJKQDWYXUTLZ-UHFFFAOYSA-N,CC(Oc1cccc(Cl)c1)C(O)=O,-2.2232,0.0,1,G1,200.621,2.1919,49.17780000000002,13.0,2.0,1.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,80.89879677131513,2.688220172626696,311.4830532803017,1,7742,training
-B-450,hyoscyamine,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1",RKUNBYITZUJHSG-VFSICIBPSA-N,CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3,-1.91,0.0,1,G1,289.375,1.9309,79.95580000000005,21.0,4.0,1.0,4.0,4.0,114.0,1.0,2.0,2.0,3.0,49.77,125.26323882275126,1.632677623313254,476.06840462966727,1,7742,training
-B-451,4-hydroxydiphenylmethane,"InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2",HJSPWKGEPDZNLK-UHFFFAOYSA-N,Oc1ccc(Cc2ccccc2)cc1,-3.4009,0.0,1,G1,184.23800000000003,2.9830000000000005,57.35480000000003,14.0,1.0,1.0,1.0,2.0,70.0,2.0,0.0,0.0,2.0,20.23,83.64767319215363,2.155110851234288,389.34055657608894,1,7742,training
-B-454,"diphenylurea, sym","InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)",GWEHVDNNLFDJLR-UHFFFAOYSA-N,O=C(Nc1ccccc1)Nc2ccccc2,-3.1508,0.8847558054,2,G2,212.252,3.3306000000000013,65.52540000000003,16.0,1.0,2.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,41.13,94.11468590721746,1.9521941477943936,410.3735146257326,1,7742,training
-B-455,"1,3,5-triethylbenzene","InChI=1S/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3",WJYMPXJVHNDZHD-UHFFFAOYSA-N,CCc1cc(CC)cc(CC)c1,-7.0641,0.0,1,G1,162.27599999999998,3.373800000000002,54.57600000000004,12.0,0.0,0.0,0.0,3.0,66.0,1.0,0.0,0.0,1.0,0.0,75.6210558058766,3.011257354290591,192.98255553483455,1,7742,training
-B-456,"methanediamine, n,n,n',n'-tetraethyl-","InChI=1S/C9H22N2/c1-5-10(6-2)9-11(7-3)8-4/h5-9H2,1-4H3",UNEXJVCWJSHFNN-UHFFFAOYSA-N,CCN(CC)CN(CC)CC,-0.1995,0.0,1,G1,158.289,1.6275,50.70900000000003,11.0,2.0,0.0,2.0,6.0,68.0,0.0,0.0,0.0,0.0,6.48,71.17845528340915,3.581293116611908,65.63191840205,1,7742,training
-B-457,entprol,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",NSOXQYCFHDMMGV-UHFFFAOYSA-N,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.534,0.0,1,G1,292.42,-0.8863999999999979,79.60320000000006,20.0,6.0,4.0,6.0,11.0,122.0,0.0,0.0,0.0,0.0,87.4,122.18010086417624,4.348925842055261,191.21379302355632,1,7742,training
-B-458,triallylamine,"InChI=1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2",VPYJNCGUESNPMV-UHFFFAOYSA-N,C=CCN(CC=C)CC=C,-1.7395,0.0,1,G1,137.22599999999997,1.8464,47.03100000000003,10.0,1.0,0.0,1.0,6.0,56.0,0.0,0.0,0.0,0.0,3.24,63.34981251665301,3.5761876073373,92.12223629333104,1,7742,training
-B-461,tri n-butylamine,"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",IMFACGCPASFAPR-UHFFFAOYSA-N,CCCCN(CCCC)CCCC,-3.1157,0.2824256210727736,3,G5,185.35499999999996,3.6887000000000025,61.16400000000006,13.0,1.0,0.0,1.0,9.0,80.0,0.0,0.0,0.0,0.0,3.24,84.51344795639562,3.467990238339422,72.1057163358342,1,7742,training
-B-464,(2-bromoethyl)benzene,"InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2",WMPPDTMATNBGJN-UHFFFAOYSA-N,BrCCc1ccccc1,-3.6757,0.0,1,G1,185.064,2.624000000000001,43.940000000000026,9.0,0.0,0.0,1.0,2.0,48.0,1.0,0.0,0.0,1.0,0.0,64.02883495393154,2.61489994009295,157.4784207656209,1,7742,training
-B-465,n-methylbenzylamine,"InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",RIWRFSMVIUAEBX-UHFFFAOYSA-N,CNCc1ccccc1,0.9166,0.0,1,G1,121.18299999999996,1.406,39.205700000000014,9.0,1.0,1.0,1.0,2.0,48.0,1.0,0.0,0.0,1.0,12.03,55.71114953189822,2.61489994009295,157.4784207656209,1,7742,training
-B-468,4-methylacetanilide,"InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)",YICAMJWHIUMFDI-UHFFFAOYSA-N,CC(=O)Nc1ccc(C)cc1,-2.0946,0.0672999999999999,2,G3,149.19299999999998,1.95342,45.48270000000002,11.0,1.0,1.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,29.1,66.23761374633858,2.7362980721056545,250.77017257091032,1,7742,training
-B-470,thiacetazone,"InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+",SRVJKTDHMYAMHA-WUXMJOGZSA-N,CC(=O)Nc1ccc(cc1)/C=N/NC(N)=S,-3.429,0.0,1,G1,236.3,0.8120999999999998,68.2608,16.0,3.0,3.0,6.0,3.0,84.0,1.0,0.0,0.0,1.0,79.51,98.71654749465591,2.6043534448757444,413.3321354705385,1,7742,training
-B-471,p-toluenesulfonic acid,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",JOXIMZWYDAKGHI-UHFFFAOYSA-N,Cc1ccc(cc1)[S](O)(=O)=O,0.5564,0.13488002585,2,G3,172.20499999999998,1.24172,40.993600000000015,11.0,2.0,1.0,4.0,1.0,60.0,1.0,0.0,0.0,1.0,54.37,65.4249812439342,3.2015159310664942,336.4533650434956,1,7742,training
-B-472,"2-propenoic acid, 3-(4-methoxyphenyl)-, 2-ethoxy","InChI=1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3/b9-6+",CMDKPGRTAQVGFQ-RMKNXTFCSA-N,CCOCCOC(=O)/C=C/c1ccc(OC)cc1,-2.6995,0.0,1,G1,250.294,2.2881,69.48000000000005,18.0,4.0,0.0,4.0,7.0,98.0,1.0,0.0,0.0,1.0,44.760000000000005,107.16349479105,2.3520273849290265,381.2853943754878,1,7742,training
-B-473,chlorphenesin,"InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2",MXOAEAUPQDYUQM-UHFFFAOYSA-N,OCC(O)COc1ccc(Cl)cc1,-1.3067,1.3690239838,2,G2,202.63700000000003,1.072,50.03960000000003,13.0,3.0,2.0,4.0,4.0,72.0,1.0,0.0,0.0,1.0,49.69,81.53150842346736,2.411261457917634,247.54165625270005,1,7742,training
-B-476,1-phenyldecane,"InChI=1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3",UZILCZKGXMQEQR-UHFFFAOYSA-N,CCCCCCCCCCc1ccccc1,-7.959,0.0,1,G1,218.384,5.369800000000005,72.75600000000006,16.0,0.0,0.0,0.0,9.0,90.0,1.0,0.0,0.0,1.0,0.0,101.08082426346309,1.8867858752137916,237.4750399341736,1,7742,training
-B-478,"2,5-tetrahydrofurandimethanol","InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2",YCZZQSFWHFBKMU-UHFFFAOYSA-N,OCC1CCC(CO)O1,0.8789,0.0,1,G1,132.159,-0.4814000000000002,32.06659999999999,9.0,3.0,2.0,3.0,2.0,54.0,0.0,1.0,1.0,1.0,49.69,54.260143180182254,2.204974083399939,74.37215811651096,1,7742,training
-B-484,1-hexyn-3-ol,"InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3",LTFTWJYRQNTCHI-UHFFFAOYSA-N,CCCC(O)C#C,-0.4121,0.0,1,G1,98.14499999999998,0.7806,29.747799999999987,7.0,1.0,1.0,1.0,2.0,40.0,0.0,0.0,0.0,0.0,20.23,44.35742074386788,3.040482576057923,70.7394300557699,1,7742,training
-B-485,ethyl chloroacetate,"InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3",VEUUMBGHMNQHGO-UHFFFAOYSA-N,CCOC(=O)CCl,-0.8005,0.0,1,G1,122.551,0.7883,27.35299999999999,7.0,2.0,0.0,3.0,2.0,42.0,0.0,0.0,0.0,0.0,26.3,47.412410927451695,3.002590528674132,62.710134480364864,1,7742,training
-B-486,methyl acetoacetate,"InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3",WRQNANDWMGAFTP-UHFFFAOYSA-N,COC(=O)CC(C)=O,0.6341,0.15050396665,2,G3,116.116,0.1384999999999998,27.313999999999982,8.0,3.0,0.0,3.0,2.0,46.0,0.0,0.0,0.0,0.0,43.370000000000005,47.6356089150104,3.3954996118673995,106.24140984101264,1,7742,training
-B-487,s-butylacetate,"InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3",DCKVNWZUADLDEH-UHFFFAOYSA-N,CCC(C)OC(C)=O,-1.2727,0.0,1,G1,116.15999999999998,1.348,31.518999999999984,8.0,2.0,0.0,2.0,2.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936324,3.236426783100137,78.59772060569361,1,7742,training
-B-491,"butanoic acid, 1,2-ethanediyl ester","InChI=1S/C10H18O4/c1-3-5-9(11)13-7-8-14-10(12)6-4-2/h3-8H2,1-2H3",SFTRWCBAYKQWCS-UHFFFAOYSA-N,CCCC(=O)OCCOC(=O)CCC,-2.6069,0.0,1,G1,202.24999999999997,1.6729999999999998,51.73400000000004,14.0,4.0,0.0,4.0,7.0,82.0,0.0,0.0,0.0,0.0,52.6,84.57386471650031,3.2823051857661723,156.96081175542733,1,7742,training
-B-493,"hexanedioic acid, bis(2-methoxyethyl) ester","InChI=1S/C12H22O6/c1-15-7-9-17-11(13)5-3-4-6-12(14)18-10-8-16-2/h3-10H2,1-2H3",GVRNUDCCYWKHMV-UHFFFAOYSA-N,COCCOC(=O)CCCCC(=O)OCCOC,-1.2665,0.0,1,G1,262.3019999999999,0.926,64.13800000000005,18.0,6.0,0.0,6.0,11.0,106.0,0.0,0.0,0.0,0.0,71.06,107.53083940430732,3.3233194240262938,204.6075250475964,1,7742,training
-B-496,ethyl heptanoate,"InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3",TVQGDYNRXLTQAP-UHFFFAOYSA-N,CCCCCCC(=O)OCC,-2.7369,0.177352011078426,3,G5,158.241,2.5199000000000007,45.39200000000002,11.0,2.0,0.0,2.0,6.0,66.0,0.0,0.0,0.0,0.0,26.3,68.93385527255305,3.040425665876032,99.73585546369786,1,7742,training
-B-497,ethyl octanoate,"InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3",YYZUSRORWSJGET-UHFFFAOYSA-N,CCCCCCCC(=O)OCC,-3.3907,0.0,1,G1,172.26799999999997,2.910000000000001,50.00900000000004,12.0,2.0,0.0,2.0,7.0,72.0,0.0,0.0,0.0,0.0,26.3,75.29879738694966,3.0296226214745263,110.40620687739316,1,7742,training
-B-498,quinhydrone,"InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H",BDJXVNRFAQSMAA-UHFFFAOYSA-N,Oc1ccc(O)cc1.O=C2C=CC(=O)C=C2,-1.7305,0.0,1,G1,218.208,1.3483999999999998,58.06560000000002,16.0,4.0,2.0,4.0,0.0,82.0,1.0,0.0,1.0,2.0,74.6,92.15336144598768,1.599999977875001e-07,381.5914941262541,1,7742,training
-B-499,3-heptanone,"InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3",NGAZZOYFWWSOGK-UHFFFAOYSA-N,CCCCC(=O)CC,-1.4242,0.2610999999999999,2,G3,114.188,2.1557000000000004,34.822999999999986,8.0,1.0,0.0,1.0,4.0,48.0,0.0,0.0,0.0,0.0,17.07,51.09042581425295,2.988598647973156,66.78707744334402,1,7742,training
-B-501,"2,5-piperazinedione","InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)",BXRNXXXXHLBUKK-UHFFFAOYSA-N,O=C1CNC(=O)CN1,-0.8312,0.0,1,G1,114.104,-1.7675999999999992,26.0194,8.0,2.0,2.0,4.0,0.0,44.0,0.0,1.0,1.0,1.0,58.2,46.25101478479375,2.400854042379075,104.0,1,7742,training
-B-502,"1-propanol, 2-(2-hydroxypropoxy)-","InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3",DUFKCOQISQKSAV-UHFFFAOYSA-N,CC(O)COC(C)CO,0.8723,0.0,1,G1,134.175,-0.2354,34.18059999999999,9.0,3.0,2.0,3.0,4.0,56.0,0.0,0.0,0.0,0.0,49.69,55.26597433371149,3.0608205611627866,63.32331253245203,1,7742,training
-B-504,3-octanone,"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3",RHLVCLIPMVJYKS-UHFFFAOYSA-N,CCCCCC(=O)CC,-1.693,0.3020172779999999,2,G3,128.21499999999995,2.5458000000000007,39.440000000000005,9.0,1.0,0.0,1.0,5.0,54.0,0.0,0.0,0.0,0.0,17.07,57.455367928649565,2.9730624080867365,76.63682062300136,1,7742,training
-B-506,"decanedioic acid, dimethyl ester","InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3",ALOUNLDAKADEEB-UHFFFAOYSA-N,COC(=O)CCCCCCCCC(=O)OC,-3.2831,0.1996825072999999,2,G3,230.30399999999997,2.4532000000000007,60.968000000000046,16.0,4.0,0.0,4.0,9.0,94.0,0.0,0.0,0.0,0.0,52.60000000000001,97.30374894529356,3.0976081049326942,179.19544121138722,1,7742,training
-B-509,1-butyne,"InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3",KDKYADYSIPSCCQ-UHFFFAOYSA-N,CCC#C,-1.2753,0.01765,2,G3,54.09199999999999,1.0295999999999998,19.124,4.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,26.833302762878645,2.4330963097956344,29.793193904479523,1,7742,training
-B-510,1-propanethiol,"InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3",SUVIGLJNEAMWEG-UHFFFAOYSA-N,CCCS,-1.6021,0.0,1,G1,76.16399999999999,1.3262,24.14399999999999,4.0,1.0,1.0,1.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,32.62420192002449,1.9747448713915892,5.245112497836532,1,7742,training
-B-511,1-bromo-2-chloroethane,InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2,IBYHHJPAARCAIE-UHFFFAOYSA-N,ClCCBr,-1.3177,0.0,1,G1,143.411,1.6201,24.514,4.0,0.0,0.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,39.27500697474919,1.9747448713915892,8.0,1,7742,training
-B-512,3-chloropropylene,"InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2",OSDWBNJEKMUWAV-UHFFFAOYSA-N,ClCC=C,-1.3562,0.2639,2,G3,76.52600000000001,1.4112,20.916999999999994,4.0,0.0,0.0,1.0,1.0,24.0,0.0,0.0,0.0,0.0,0.0,31.082798451320183,2.2968352619191386,17.24511249783653,1,7742,training
-B-515,allylamine,"InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2",VVJKKWFAADXIJK-UHFFFAOYSA-N,NCC=C,1.2434,0.0,1,G1,57.096,0.1311,19.2514,4.0,1.0,1.0,1.0,1.0,24.0,0.0,0.0,0.0,0.0,26.02,26.11942292145123,2.2968352619191386,17.24511249783653,1,7742,training
-B-517,"1,2-diaminoethane",InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,PIICEJLVQHRZGT-UHFFFAOYSA-N,NCCN,1.2211,1.00660136885,2,G2,60.09999999999999,-1.0962,18.10880000000001,4.0,2.0,2.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,52.04,25.783974536251588,1.9747448713915892,6.0,1,7742,training
-B-518,allyl alcohol,"InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2",XXROGKLTLUQVRX-UHFFFAOYSA-N,OCC=C,1.236,1.1832790760499998,2,G2,58.080000000000005,0.1646999999999999,17.282799999999998,4.0,1.0,1.0,1.0,1.0,24.0,0.0,0.0,0.0,0.0,20.23,25.57376597663452,2.2968352619191386,17.24511249783653,1,7742,training
-B-520,ethylene glycol,"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",LYCAIKOWRPUZTN-UHFFFAOYSA-N,OCCO,1.2071,0.56355,2,G2,62.068000000000005,-1.029,14.171600000000002,4.0,2.0,2.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,40.46,24.69266064661818,1.9747448713915892,6.0,1,7742,training
-B-524,taurine,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",XOAAWQZATWQOTB-UHFFFAOYSA-N,NCC[S](O)(=O)=O,-0.1906,0.0,1,G1,125.14899999999996,-1.1670999999999996,25.47,7.0,3.0,2.0,5.0,2.0,44.0,0.0,0.0,0.0,0.0,80.39,42.07271984927949,3.602196822415083,125.87033355475133,1,7742,training
-B-525,isethionic acid,"InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)",SUMDYPCJJOFFON-UHFFFAOYSA-N,OCC[S](O)(=O)=O,0.8992,0.0,1,G1,126.13299999999998,-1.1334999999999995,23.501399999999997,7.0,3.0,2.0,5.0,2.0,44.0,0.0,0.0,0.0,0.0,74.6,41.5270629044628,3.602196822415083,122.62522105691478,1,7742,training
-B-526,"2-methyl-2,4-pentanediol","InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3",SVTBMSDMJJWYQN-UHFFFAOYSA-N,CC(O)CC(C)(C)O,0.9275,0.0,1,G1,118.176,0.5282,32.59559999999998,8.0,2.0,2.0,2.0,2.0,50.0,0.0,0.0,0.0,0.0,40.46,50.15242910420461,3.388924101358251,61.419011889093376,1,7742,training
-B-529,tetraethyl pyrophosphate,"InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3",IDCBOTIENDVCBQ-UHFFFAOYSA-N,CCO[P](=O)(OCC)O[P](=O)(OCC)OCC,0.5373,0.0,1,G1,290.189,3.3652000000000024,62.80200000000004,17.0,7.0,0.0,9.0,10.0,104.0,0.0,0.0,0.0,0.0,80.29,101.9607933250904,4.786871873258736,245.59828156425172,1,7742,training
-B-532,trichlorourethan,"InChI=1S/C3H4Cl3NO2/c4-3(5,6)1-9-2(7)8/h1H2,(H2,7,8)",QPLJYAKLSCXZSF-UHFFFAOYSA-N,NC(=O)OCC(Cl)(Cl)Cl,-1.2843,0.0,1,G1,192.429,1.4519,35.8254,9.0,2.0,1.0,6.0,1.0,54.0,0.0,0.0,0.0,0.0,52.32000000000001,66.99389196383113,3.394970924416841,110.11571282193988,1,7742,training
-B-533,4-methoxy-4-methyl-2-pentanone,"InChI=1S/C7H14O2/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3",KOKPBCHLPVDQTK-UHFFFAOYSA-N,COC(C)(C)CC(C)=O,0.3326,0.0,1,G1,130.18699999999998,1.3905,36.386,9.0,2.0,0.0,2.0,3.0,54.0,0.0,0.0,0.0,0.0,26.3,56.20397104375985,3.713999809664675,105.4837783761905,1,7742,training
-B-534,1-bromo-3-methylbutane,"InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3",YXZFFTJAHVMMLF-UHFFFAOYSA-N,CC(C)CCBr,-2.886,0.0,1,G1,151.047,2.4274000000000004,33.24899999999999,6.0,0.0,0.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,0.0,48.06656709105734,2.6272148478988635,25.11941547876375,1,7742,training
-B-536,"1,3-butanediol","InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3",PUPZLCDOIYMWBV-UHFFFAOYSA-N,CC(O)CCO,1.0452,0.0,1,G1,90.122,-0.2503999999999999,23.383599999999998,6.0,2.0,2.0,2.0,2.0,38.0,0.0,0.0,0.0,0.0,40.46,37.4225448754114,2.6272148478988635,26.72905595320056,1,7742,training
-B-537,aldol,"InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3",HSJKGGMUJITCBW-UHFFFAOYSA-N,CC(O)CC=O,1.055,0.0,1,G1,88.106,-0.0438,22.361799999999995,6.0,2.0,1.0,2.0,2.0,36.0,0.0,0.0,0.0,0.0,37.3,36.78983322325915,2.8141442217770303,40.81274391313339,1,7742,training
-B-538,"acetamide, 2-cyano-","InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)",DGJMPUGMZIKDRO-UHFFFAOYSA-N,NC(=O)CC#N,0.1893,0.0,1,G1,84.078,-0.6146200000000002,19.4244,6.0,2.0,1.0,3.0,1.0,32.0,0.0,0.0,0.0,0.0,66.88,35.363127735147955,3.1275799516775438,91.45654516950492,1,7742,training
-B-539,butyric acid,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",FERIUCNNQQJTOY-UHFFFAOYSA-N,CCCC(O)=O,-0.1669,0.5815303775384395,3,G4,88.10599999999998,0.8711,22.543799999999997,6.0,1.0,1.0,2.0,2.0,36.0,0.0,0.0,0.0,0.0,37.3,36.78983322325915,2.831257109931365,49.50977500432694,1,7742,training
-B-542,n-methyl glycine,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",FSYKKLYZXJSNPZ-UHFFFAOYSA-N,CNCC(O)=O,0.5273,0.0,1,G1,89.09399999999998,-0.7096000000000002,21.5625,6.0,2.0,2.0,3.0,2.0,36.0,0.0,0.0,0.0,0.0,49.33,35.97475329247059,2.831257109931365,52.75488750216347,1,7742,training
-B-544,2-dimethylaminoethanol,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",UEEJHVSXFDXPFK-UHFFFAOYSA-N,CN(C)CCO,1.0499,0.0,1,G1,89.13799999999999,-0.4597000000000001,25.63979999999999,6.0,2.0,1.0,2.0,2.0,38.0,0.0,0.0,0.0,0.0,23.47,38.38814479341875,2.6272148478988635,28.72905595320056,1,7742,training
-B-545,"2,4-dimethylpentane","InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",BZHMBWZPUJHVEE-UHFFFAOYSA-N,CC(C)CC(C)C,-4.2605,0.0,1,G1,100.20499999999998,2.688500000000001,34.292999999999985,7.0,0.0,0.0,0.0,2.0,44.0,0.0,0.0,0.0,0.0,0.0,46.92890371420919,2.9532231745612925,29.302968908806456,1,7742,training
-B-546,4-methyl-2-pentanol,"InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3",WVYWICLMDOOCFB-UHFFFAOYSA-N,CC(C)CC(C)O,-0.7945,0.06180167315,2,G3,102.17699999999998,1.4133,31.135799999999985,7.0,1.0,1.0,1.0,2.0,44.0,0.0,0.0,0.0,0.0,20.23,45.3581953520086,2.9532231745612925,33.44467835888275,1,7742,training
-B-549,acetic anhydride,InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3,WFDIJRYMOXRFFG-UHFFFAOYSA-N,CC(=O)OC(C)=O,0.0702,0.0,1,G1,102.089,0.096,22.44699999999999,7.0,3.0,0.0,3.0,0.0,40.0,0.0,0.0,0.0,0.0,43.370000000000005,41.27066680061378,3.318019590380522,83.10802962390817,1,7742,training
-B-552,m-chlorotoluene,"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3",OSOUNOBYRMOXQQ-UHFFFAOYSA-N,Cc1cccc(Cl)c1,-3.5228,0.0,1,G1,126.586,2.6484200000000007,36.189,8.0,0.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,54.09961146077524,3.077660437970554,164.24662946459569,1,7742,training
-B-554,ethyl isovalerate,"InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3",PPXUHEORWJQRHJ-UHFFFAOYSA-N,CCOC(=O)CC(C)C,-1.8135,0.0920636582943411,3,G5,130.18699999999998,1.5956,36.088,9.0,2.0,0.0,2.0,3.0,54.0,0.0,0.0,0.0,0.0,26.3,56.20397104375983,3.2711920488970017,86.91694057588533,1,7742,training
-B-556,"2,4,6-collidine","InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",BWZVCCNYKMEVEX-UHFFFAOYSA-N,Cc1cc(C)nc(C)c1,-0.5394,0.0,1,G1,121.183,2.00686,38.44800000000001,9.0,1.0,0.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,12.89,55.7458774436333,3.165670309917317,165.32984016148868,1,7742,training
-B-561,4-methyl-2-pentyl acetate,"InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3",CPIVYSAVIPTCCX-UHFFFAOYSA-N,CC(C)CC(C)OC(C)=O,-2.0451,0.0,1,G1,144.21399999999997,1.9841,40.68300000000001,10.0,2.0,0.0,2.0,3.0,60.0,0.0,0.0,0.0,0.0,26.3,62.56891315815644,3.431380738339312,107.82521876648654,1,7742,training
-B-563,4-methylpyridine,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",FKNQCJSGGFJEIZ-UHFFFAOYSA-N,Cc1ccncc1,1.0309,0.0,1,G1,93.129,1.39002,28.973999999999997,7.0,1.0,0.0,1.0,0.0,36.0,1.0,0.0,0.0,1.0,12.89,43.01599321484008,3.0214653097240864,134.10736969541455,1,7742,training
-B-565,thiophenol,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",RMVRSNDYEFQCLF-UHFFFAOYSA-N,Sc1ccccc1,-2.1204,0.0,1,G1,110.18099999999995,1.9753,33.694,7.0,1.0,1.0,1.0,0.0,36.0,1.0,0.0,0.0,1.0,0.0,48.58646978289869,3.0214653097240864,134.10736969541455,1,7742,training
-B-566,3-methylpyridine,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",ITQTTZVARXURQS-UHFFFAOYSA-N,Cc1cccnc1,1.0309,0.0,1,G1,93.129,1.39002,28.973999999999997,7.0,1.0,0.0,1.0,0.0,36.0,1.0,0.0,0.0,1.0,12.89,43.01599321484008,3.0214653097240864,134.10736969541455,1,7742,training
-B-567,n-methylmorpholine,"InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3",SJRJJKPEHAURKC-UHFFFAOYSA-N,CN1CCOCC1,0.995,0.0,1,G1,101.149,-0.0516,28.315999999999985,7.0,2.0,0.0,2.0,0.0,42.0,0.0,1.0,1.0,1.0,12.47,44.066567231597,2.1229179499593664,50.041843979966416,1,7742,training
-B-572,dibutyl sebacate,"InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3",PYGXAGIECVVIOZ-UHFFFAOYSA-N,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,-3.8955,1.443236982058069,3,G4,314.46600000000007,4.7938000000000045,88.67000000000007,22.0,4.0,0.0,4.0,15.0,130.0,0.0,0.0,0.0,0.0,52.60000000000001,135.49340163167324,3.2259727928316795,248.2607212192848,1,7742,training
-B-573,"hexanedioic acid, bis(2-ethoxyethyl) ester","InChI=1S/C14H26O6/c1-3-17-9-11-19-13(15)7-5-6-8-14(16)20-12-10-18-4-2/h3-12H2,1-2H3",NJEMMCIKSMMBDM-UHFFFAOYSA-N,CCOCCOC(=O)CCCCC(=O)OCCOCC,-2.065,0.0,1,G1,290.356,1.7062,73.37200000000006,20.0,6.0,0.0,6.0,13.0,118.0,0.0,0.0,0.0,0.0,71.06,120.26072363310054,3.3244017748416343,228.0486833279507,1,7742,training
-B-574,3-hexyn-2-ol,"InChI=1S/C6H10O/c1-3-4-5-6(2)7/h6-7H,3H2,1-2H3",IFCAMPHNVKBSTF-UHFFFAOYSA-N,CCC#CC(C)O,-0.4121,0.0,1,G1,98.14499999999995,0.7806,29.747799999999984,7.0,1.0,1.0,1.0,0.0,40.0,0.0,0.0,0.0,0.0,20.23,44.35742074386787,3.236502566584802,84.08847961525429,1,7742,training
-B-575,isobutyl vinyl ether,"InChI=1S/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3",OZCMOJQQLBXBKI-UHFFFAOYSA-N,CC(C)COC=C,-1.5236,0.3098830776999999,2,G3,100.161,1.8025,30.986999999999984,7.0,1.0,0.0,1.0,3.0,42.0,0.0,0.0,0.0,0.0,9.23,44.98790379713521,2.8099823316091586,48.14170945007629,1,7742,training
-B-578,"1,3-dibromopropane",InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2,VEFLKXRACNJHOV-UHFFFAOYSA-N,BrCCCBr,-2.0747,0.0,1,G1,201.889,2.166300000000001,32.20499999999999,5.0,0.0,0.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,0.0,49.20423046790548,2.19060968716425,12.36452797660028,1,7742,training
-B-580,2-pentene,"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-",QMMOXUPEWRXHJS-HYXAFXHYSA-N,CC\C=C/C,-2.5384,0.0,1,G1,70.135,1.9725,25.10499999999999,5.0,0.0,0.0,0.0,1.0,30.0,0.0,0.0,0.0,0.0,0.0,33.50941645323172,2.622415807990217,27.019550008653876,1,7742,training
-B-581,n-butylamine,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",HQABUPZFAYXKJW-UHFFFAOYSA-N,CCCCN,1.1359,0.0,1,G1,73.139,0.7452000000000001,23.9624,5.0,1.0,1.0,1.0,2.0,32.0,0.0,0.0,0.0,0.0,26.02,33.17396806803209,2.19060968716425,11.119415478763749,1,7742,training
-B-582,ethylene cyanohydrin,"InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2",WSGYTJNNHPZFKR-UHFFFAOYSA-N,OCCC#N,1.1483,0.0,1,G1,71.07900000000001,-0.10762,17.3158,5.0,2.0,1.0,2.0,1.0,28.0,0.0,0.0,0.0,0.0,44.02,30.65594869028749,2.483699570591265,45.344977967946406,1,7742,training
-B-583,butanethiol,"InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3",WQAQPCDUOCURKW-UHFFFAOYSA-N,CCCCS,-2.1792,0.0,1,G1,90.191,1.7163,28.76099999999999,5.0,1.0,1.0,1.0,2.0,32.0,0.0,0.0,0.0,0.0,0.0,38.9891440344211,2.19060968716425,11.119415478763749,1,7742,training
-B-585,"ethanol, 2-hydrazino-","InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2",GBHCABUWWQUMAJ-UHFFFAOYSA-N,NNCCO,1.1186,0.0,1,G1,76.09899999999999,-1.5579999999999998,19.2759,5.0,3.0,3.0,3.0,2.0,32.0,0.0,0.0,0.0,0.0,58.28,30.758315795277905,2.19060968716425,15.119415478763749,1,7742,training
-B-586,2-methoxyethanol,"InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",XNWFRZJHXBZDAG-UHFFFAOYSA-N,COCCO,1.1186,0.0,1,G1,76.095,-0.3748999999999999,18.9618,5.0,2.0,1.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,29.46,31.37691423832566,2.19060968716425,12.36452797660028,1,7742,training
-B-592,sec-butylacetate,"InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3",GJRQTCIYDGXPES-UHFFFAOYSA-N,CC(C)COC(C)=O,-1.2657,0.0436419851378588,3,G5,116.15999999999998,1.2055,31.470999999999982,8.0,2.0,0.0,2.0,2.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936324,3.0500782919131915,76.59772060569361,1,7742,training
-B-593,"acetone, semicarbazone","InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)",HQDAJGNZGNZGCO-UHFFFAOYSA-N,CC(C)=NNC(N)=O,-0.2674,0.0,1,G1,115.136,0.0505000000000001,31.502099999999995,8.0,2.0,2.0,4.0,1.0,46.0,0.0,0.0,0.0,0.0,67.47999999999999,47.750810857778994,3.446714884438101,114.45183036609208,1,7742,training
-B-594,ethyl decanoate,"InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3",RGXWDWUGBIJHDO-UHFFFAOYSA-N,CCCCCCCCCC(=O)OCC,-4.1006,0.0,1,G1,200.322,3.6902000000000026,59.24300000000005,14.0,2.0,0.0,2.0,9.0,84.0,0.0,0.0,0.0,0.0,26.3,88.0286816157429,3.014825784459536,132.28341890015258,1,7742,training
-B-595,diethyl sebacate,"InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3",ONKUXPIBXRRIDU-UHFFFAOYSA-N,CCOC(=O)CCCCCCCCC(=O)OCC,-3.5091,0.0,1,G1,258.3579999999999,3.2334000000000023,70.20200000000006,18.0,4.0,0.0,4.0,11.0,106.0,0.0,0.0,0.0,0.0,52.60000000000001,110.03363317408676,3.162653055346669,201.8338811517707,1,7742,training
-B-596,isoamyl formate,"InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3",XKYICAQFSCFURC-UHFFFAOYSA-N,CC(C)CCOC=O,-1.5206,0.0131999999999999,2,G3,116.15999999999998,1.2055,31.470999999999982,8.0,2.0,0.0,2.0,4.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936323,2.814002148389726,59.54887502163469,1,7742,training
-B-597,2-methoxyethyl acetate,"InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3",XLLIQLLCWZCATF-UHFFFAOYSA-N,COCCOC(C)=O,0.9276,0.0,1,G1,118.132,0.1959000000000001,28.508999999999983,8.0,3.0,0.0,3.0,3.0,48.0,0.0,0.0,0.0,0.0,35.53,48.58763204447351,2.822354554248032,70.07403392114696,1,7742,training
-B-599,"1,4-dichlorobutane",InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2,KJDRSWPQXHESDQ-UHFFFAOYSA-N,ClCCCCCl,-0.92,0.0,1,G1,127.014,2.2442,30.673999999999992,6.0,0.0,0.0,2.0,3.0,38.0,0.0,0.0,0.0,0.0,0.0,48.44060982478272,2.3390923149762908,17.509775004326936,1,7742,training
-B-600,"1,4-dichloro-2-butene(trans)","InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+",FQDIANVAWVHZIR-OWOJBTEDSA-N,ClC/C=C/CCl,-2.1675,0.0829999999999999,2,G3,124.998,2.0202,30.57999999999999,6.0,0.0,0.0,2.0,2.0,36.0,0.0,0.0,0.0,0.0,0.0,47.75100679259846,2.734385993561548,34.81274391313339,1,7742,training
-B-601,n-pentylamine,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",DPBLXKKOBLCELK-UHFFFAOYSA-N,CCCCCN,1.0597,0.0,1,G1,87.16600000000001,1.1353,28.57939999999999,6.0,1.0,1.0,1.0,3.0,38.0,0.0,0.0,0.0,0.0,26.02,39.53891018242869,2.3390923149762908,15.900134529890124,1,7742,training
-B-605,1-pentanethiol,"InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3",ZRKMQKLGEQPLNS-UHFFFAOYSA-N,CCCCCS,-2.8248,0.0,1,G1,104.218,2.1064000000000003,33.377999999999986,6.0,1.0,1.0,1.0,3.0,38.0,0.0,0.0,0.0,0.0,0.0,45.35408614881771,2.3390923149762908,15.900134529890124,1,7742,training
-B-607,2-chloroethyl vinyl ether,"InChI=1S/C4H7ClO/c1-2-6-4-3-5/h2H,1,3-4H2",DNJRKFKAFWSXSE-UHFFFAOYSA-N,ClCCOC=C,-2.3951,0.0,1,G1,106.552,1.3853,26.86899999999999,6.0,1.0,0.0,2.0,3.0,36.0,0.0,0.0,0.0,0.0,9.23,42.56128579522367,2.4884037718761123,36.529325012980806,1,7742,training
-B-608,2-ethoxyethanol,"InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3",ZNQVEEAIQZEUHB-UHFFFAOYSA-N,CCOCCO,1.0452,0.0,1,G1,90.122,0.0152,23.578799999999998,6.0,2.0,1.0,2.0,3.0,38.0,0.0,0.0,0.0,0.0,29.46,37.741856352722266,2.3390923149762908,17.509775004326936,1,7742,training
-B-609,piperazine,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",GLUUGHFHXGJENI-UHFFFAOYSA-N,C1CNCCN1,1.0648,0.0,1,G1,86.138,-0.8208,25.739399999999996,6.0,2.0,2.0,2.0,0.0,36.0,0.0,1.0,1.0,1.0,24.06,37.92797058470623,2.0,21.019550008653876,1,7742,training
-B-611,morpholine,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",YNAVUWVOSKDBBP-UHFFFAOYSA-N,C1COCCN1,1.0599,0.0,1,G1,87.122,-0.3938000000000001,23.688699999999997,6.0,2.0,1.0,2.0,0.0,36.0,0.0,1.0,1.0,1.0,21.26,37.49165363060507,2.0,23.019550008653876,1,7742,training
-B-613,diisobutylamine,"InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3/p+1/t7-,8+",OBYVIBDTOCAXSN-OCAPTIKFSA-O,CC[C@H](C)[NH2+][C@H](C)CC,-1.769,0.0,1,G1,130.255,1.1468,41.43140000000001,9.0,0.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,16.61,58.84370801221385,3.2230469044906185,53.587975038942446,1,7742,training
-B-615,"acetic acid, 2,2'-oxybis-","InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",QEVGZEDELICMKH-UHFFFAOYSA-N,OC(=O)COCC(O)=O,0.4927,0.0,1,G1,134.087,-0.8277999999999999,26.090599999999995,9.0,3.0,2.0,5.0,4.0,52.0,0.0,0.0,0.0,0.0,83.83000000000001,50.8591343050058,3.1028259423155773,104.12640240679956,1,7742,training
-B-617,heptanoic acid,"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)",MNWFXJYAOYHMED-UHFFFAOYSA-N,CCCCCCC(O)=O,-1.6646,0.0,1,G1,130.18699999999998,2.0414,36.39479999999999,9.0,1.0,1.0,2.0,5.0,54.0,0.0,0.0,0.0,0.0,37.3,55.884659566448974,2.828868134909685,78.98533616859814,1,7742,training
-B-618,ethoxyethylacetate,"InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3",SVONRAPFKPVNKG-UHFFFAOYSA-N,CCOCCOC(C)=O,0.2716,0.0,1,G1,132.159,0.5860000000000001,33.12599999999999,9.0,3.0,0.0,3.0,4.0,54.0,0.0,0.0,0.0,0.0,35.53,54.95257415887011,2.828868134909685,80.37215811651096,1,7742,training
-B-620,decanedioic acid,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",CXMXRPHRNRROMY-UHFFFAOYSA-N,OC(=O)CCCCCCCCC(O)=O,-2.3059,0.3248702560000001,2,G3,202.25,2.2764,52.20760000000004,14.0,2.0,2.0,4.0,9.0,82.0,0.0,0.0,0.0,0.0,74.6,83.93524176187861,2.9895441287192144,156.96081175542733,1,7742,training
-B-621,"triethylene glycol, dinitrate",InChI=1S/C6H12N2O8/c9-7(10)15-5-3-13-1-2-14-4-6-16-8(11)12/h1-6H2,AGCQZYRSTIRJFM-UHFFFAOYSA-N,[O-][N+](=O)OCCOCCOCCO[N+]([O-])=O,-1.561,0.0,1,G1,240.16799999999995,-0.5638000000000001,47.53080000000003,16.0,8.0,0.0,10.0,11.0,94.0,0.0,0.0,0.0,0.0,123.20000000000002,90.23217096179565,2.9847083013580864,188.70521621571416,1,7742,training
-B-623,diethylenetriamine,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",RPNUMPOLZDHAAY-UHFFFAOYSA-N,NCCNCCN,0.9864,0.0,1,G1,103.169,-1.506599999999999,30.9785,7.0,3.0,3.0,3.0,4.0,44.0,0.0,0.0,0.0,0.0,64.07,44.06372094865284,2.447472887876344,26.115877901113382,1,7742,training
-B-633,diethylene glycol monomethyl ether,"InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3",SBASXUCJHJRPEV-UHFFFAOYSA-N,COCCOCCO,0.9203,0.0,1,G1,120.148,-0.3583,29.780799999999985,8.0,3.0,1.0,3.0,5.0,50.0,0.0,0.0,0.0,0.0,38.69,49.22034369662575,2.53006045688352,32.655022032053594,1,7742,training
-B-634,n-nonane,"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",BKIMMITUMNQMOS-UHFFFAOYSA-N,CCCCCCCCC,-5.7657,0.05715,2,G3,128.259,3.7569000000000026,43.667000000000016,9.0,0.0,0.0,0.0,6.0,56.0,0.0,0.0,0.0,0.0,0.0,59.658787943002416,2.595082706793886,33.30296890880646,1,7742,training
-B-637,diethylene glycol monoethyl ether,"InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3",XXJWXESWEXIICW-UHFFFAOYSA-N,CCOCCOCCO,0.8723,0.0,1,G1,134.175,0.0317999999999998,34.39779999999999,9.0,3.0,1.0,3.0,6.0,56.0,0.0,0.0,0.0,0.0,38.69,55.58528581102235,2.595082706793886,41.56763141529687,1,7742,training
-B-638,bis(2-chloroethoxy)methane,InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2,NLXGURFLBLRZRO-UHFFFAOYSA-N,ClCCOCOCCCl,-1.3461,0.0239870792,2,G3,173.039,1.4547,38.211000000000006,9.0,2.0,0.0,4.0,6.0,56.0,0.0,0.0,0.0,0.0,18.46,65.03264239819308,2.595082706793886,46.22265344735047,1,7742,training
-B-640,2-butoxyethanol acetate,"InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3",NQBXSWAWVZHKBZ-UHFFFAOYSA-N,CCCCOCCOC(C)=O,-1.2504,0.0,1,G1,160.213,1.3662,42.360000000000014,11.0,3.0,0.0,3.0,6.0,66.0,0.0,0.0,0.0,0.0,35.53,67.68245838766332,2.8497612822334424,101.5102929745152,1,7742,training
-B-643,"1,2-bis(2-chloroethoxy)ethane",InChI=1S/C6H12Cl2O2/c7-1-3-9-5-6-10-4-2-8/h1-6H2,AGYUOJIYYGGHKV-UHFFFAOYSA-N,ClCCOCCOCCCl,-0.9955,0.0,1,G1,187.066,1.4972,43.07800000000002,10.0,2.0,0.0,4.0,7.0,62.0,0.0,0.0,0.0,0.0,18.46,71.39758451258969,2.6476048489438337,53.70950594454669,1,7742,training
-B-645,diethylene glycol mono-n-butyl ether,"InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3",OAYXUHPQHDHDDZ-UHFFFAOYSA-N,CCCCOCCOCCO,0.7899,0.0,1,G1,162.22899999999998,0.812,43.63180000000001,11.0,3.0,1.0,3.0,8.0,68.0,0.0,0.0,0.0,0.0,38.69,68.31517003981556,2.6909155266923976,58.35751032880843,1,7742,training
-B-646,methoxy triethylene glycol,"InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3",JLGLQAWTXXGVEM-UHFFFAOYSA-N,COCCOCCOCCO,0.7846,0.0,1,G1,164.201,-0.3417,40.59980000000001,11.0,4.0,1.0,4.0,8.0,68.0,0.0,0.0,0.0,0.0,47.92,67.06377315492584,2.6909155266923976,59.46091337656868,1,7742,training
-B-647,bis (2-ethoxy ethyl)  ether,"InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3",RRQYJINTUHWNHW-UHFFFAOYSA-N,CCOCCOCCOCC,0.7899,0.0,1,G1,162.22899999999998,1.076,43.80500000000002,11.0,3.0,0.0,3.0,8.0,68.0,0.0,0.0,0.0,0.0,27.69,68.63448151712643,2.6909155266923976,58.35751032880843,1,7742,training
-B-648,ethoxytriethylene glycol,"InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3",WFSMVVDJSNMRAR-UHFFFAOYSA-N,CCOCCOCCOCCO,0.7490000000000001,0.0,1,G1,178.22799999999998,0.0483999999999998,45.21680000000002,12.0,4.0,1.0,4.0,9.0,74.0,0.0,0.0,0.0,0.0,47.92,73.42871526932245,2.72724281291869,67.45811190640111,1,7742,training
-B-650,"ethanol, 2- 2-(hexyloxy)ethoxy -","InChI=1S/C10H22O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h11H,2-10H2,1H3",GZMAAYIALGURDQ-UHFFFAOYSA-N,CCCCCCOCCOCCO,-1.0490000000000002,0.0,1,G1,190.283,1.5922,52.86580000000004,13.0,3.0,1.0,3.0,10.0,80.0,0.0,0.0,0.0,0.0,38.69,81.04505426860878,2.758149818433293,76.23904349481765,1,7742,training
-B-655,eicosane,"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3",CBFCDTFDPHXCNY-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCC,-8.1724,0.0,1,G1,282.5559999999999,8.048000000000007,94.4540000000001,20.0,0.0,0.0,0.0,17.0,122.0,0.0,0.0,0.0,0.0,0.0,129.67315120136516,2.8896766777949185,132.11730005192322,1,7742,training
-B-656,propoxur,"InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)",ISRUGXGCCGIOQO-UHFFFAOYSA-N,CNC(=O)Oc1ccccc1OC(C)C,-2.0512,0.0,1,G1,209.245,2.192,57.28970000000004,15.0,3.0,1.0,4.0,3.0,82.0,1.0,0.0,0.0,1.0,47.56,89.19458843414556,2.809453207323335,336.3598482774643,1,7742,training
-B-662,chlorendic acid,"InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)",DJKGDNKYTKCJKD-UHFFFAOYSA-N,OC(=O)C1C(C(O)=O)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl,-2.0457,0.0,1,G1,388.845,3.2335000000000003,72.58860000000003,19.0,2.0,2.0,10.0,2.0,106.0,0.0,1.0,2.0,2.0,74.6,136.68863166952926,2.8385185499997143,486.8028747958183,1,7742,training
-B-663,2-amino-2-methylpropanediol,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",UXFQFBNBSPQBJW-UHFFFAOYSA-N,CC(N)(CO)CO,0.9782,0.0,1,G1,105.137,-1.3116,26.764,7.0,3.0,3.0,3.0,2.0,44.0,0.0,0.0,0.0,0.0,66.48,42.7624355724241,3.3604351426960584,47.65148445440323,1,7742,training
-B-665,"2,2-diethyl-1,3-propanediol","InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3",XRVCFZPJAHWYTB-UHFFFAOYSA-N,CCC(CC)(CO)CO,0.1798,0.0,1,G1,132.203,0.7773999999999999,37.18659999999999,9.0,2.0,2.0,2.0,4.0,56.0,0.0,0.0,0.0,0.0,40.46,56.51737121860122,3.824684203207495,49.8066274519979,1,7742,training
-B-667,octyldiphenyl phosphate,"InChI=1S/C20H27O4P/c1-2-3-4-5-6-13-18-22-25(21,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3",YAFOVCNAQTZDQB-UHFFFAOYSA-N,CCCCCCCCO[P](=O)(Oc1ccccc1)Oc2ccccc2,-6.4131,0.0,1,G1,362.40600000000006,6.629600000000007,101.07450000000006,25.0,4.0,0.0,5.0,12.0,136.0,2.0,0.0,0.0,2.0,44.760000000000005,150.29828060372955,1.9078310024202128,585.1591174087094,1,7742,training
-B-668,diphenylmethyl phosphate,"InChI=1S/C13H13O4P/c1-15-18(14,16-12-8-4-2-5-9-12)17-13-10-6-3-7-11-13/h2-11H,1H3",VOWPVJACXJNHBC-UHFFFAOYSA-N,CO[P](=O)(Oc1ccccc1)Oc2ccccc2,-2.1209,0.0,1,G1,264.217,3.898900000000002,68.75550000000004,18.0,4.0,0.0,5.0,5.0,94.0,2.0,0.0,0.0,2.0,44.760000000000005,105.74368580295334,2.1376638619969057,481.7022121515442,1,7742,training
-B-669,tri-2-chloroethyl phosphate,"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2",HQUQLFOMPYWACS-UHFFFAOYSA-N,ClCCO[P](=O)(OCCCl)OCCCl,-1.6105,0.02744607035,2,G3,285.491,2.8607000000000014,57.62250000000002,14.0,4.0,0.0,8.0,9.0,86.0,0.0,0.0,0.0,0.0,44.760000000000005,98.36400664345334,3.965945885084293,151.93022690019149,1,7742,training
-B-670,ethoate methyl,"InChI=1S/C6H14NO3PS2/c1-4-7-6(8)5-13-11(12,9-2)10-3/h4-5H2,1-3H3,(H,7,8)",DICRHEJCQXFJBY-UHFFFAOYSA-N,CCNC(=O)CS[P](=S)(OC)OC,-1.4567,0.0,1,G1,243.29,1.373,59.44470000000003,13.0,5.0,1.0,7.0,6.0,78.0,0.0,0.0,0.0,0.0,47.56,87.66738883604764,3.85745365114857,204.0560450493849,1,7742,training
-B-671,aldicarb,"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+",QGLZXHRNAYXIBU-WEVVVXLNSA-N,CNC(=O)O\N=C\C(C)(C)SC,-1.4991,0.0545500000000001,2,G3,190.268,1.4698,51.62670000000003,12.0,4.0,1.0,5.0,3.0,70.0,0.0,0.0,0.0,0.0,50.69,76.72630423807122,3.8317472942012736,180.2451893497452,1,7742,training
-B-672,hydroxyacetone,"InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3",XLSMFKSTNGKWQX-UHFFFAOYSA-N,CC(=O)CO,1.1303,0.0,1,G1,74.079,-0.4322999999999999,17.7668,5.0,2.0,1.0,2.0,1.0,30.0,0.0,0.0,0.0,0.0,37.3,30.42489110886254,2.847378923087672,40.1577218810798,1,7742,training
-B-673,isopropenyl methyl ether,"InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3",YOWQWFMSQCOSBA-UHFFFAOYSA-N,COC(C)=C,1.142,0.0,1,G1,72.107,1.1664,21.822999999999997,5.0,1.0,0.0,1.0,1.0,30.0,0.0,0.0,0.0,0.0,9.23,32.258019568342,2.847378923087672,38.912609383243264,1,7742,training
-B-676,tetradifon,"InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H",MLGCXEBRWGEOQX-UHFFFAOYSA-N,Clc1ccc(cc1)[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl,-6.6594,0.0,1,G1,356.057,5.133000000000001,78.37580000000001,19.0,2.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,34.14,130.32696061487425,2.6298309324423976,724.1397573912055,1,7742,training
-B-678,1-amino-4-hydroxyanthraquinone,"InChI=1S/C14H9NO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H,15H2",AQXYVFBSOOBBQV-UHFFFAOYSA-N,Nc1ccc(O)c2C(=O)c3ccccc3C(=O)c12,-3.824,0.0,1,G1,239.23,1.7498,65.82620000000001,18.0,4.0,2.0,4.0,0.0,88.0,2.0,0.0,1.0,3.0,80.39,102.66971905012124,2.4094150669454457,644.1804464665498,1,7742,training
-B-679,"1,5-anthraquinonedisulfonic acid","InChI=1S/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)",OZTBHAGJSKTDGM-UHFFFAOYSA-N,O[S](=O)(=O)c1cccc2C(=O)c3c(cccc3[S](O)(=O)=O)C(=O)c12,0.2572,0.0,1,G1,368.3440000000001,0.9554000000000002,79.37820000000005,24.0,6.0,2.0,10.0,2.0,124.0,2.0,0.0,1.0,3.0,142.88,135.79286662099378,2.4389762983347767,1035.8595702093128,1,7742,training
-B-680,2-aminoanthraquinone,"InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2",XOGPDSATLSAZEK-UHFFFAOYSA-N,Nc1ccc2C(=O)c3ccccc3C(=O)c2c1,-6.1366,0.0,1,G1,223.231,2.0442,64.16140000000001,17.0,3.0,1.0,3.0,0.0,82.0,2.0,0.0,1.0,3.0,60.16,97.87548529792522,2.3304909398632216,659.0218277807028,1,7742,training
-B-682,bis(methoxyethyl)phthalate,"InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3",HSUIVCLOAAJSRE-UHFFFAOYSA-N,COCCOC(=O)c1ccccc1C(=O)OCCOC,-1.5213,0.0,1,G1,282.292,1.293,70.75900000000004,20.0,6.0,0.0,6.0,8.0,110.0,1.0,0.0,0.0,1.0,71.06,117.12816515278492,2.7123913375014235,402.0451982557764,1,7742,training
-B-683,dioctyl phthalate,"InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3",MQIUGAXCHLFZKX-UHFFFAOYSA-N,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,-7.2493,1.0671499999999998,2,G2,390.5640000000004,6.721200000000008,113.75900000000009,28.0,4.0,0.0,4.0,16.0,158.0,1.0,0.0,0.0,1.0,52.60000000000001,170.55049583773726,2.349722997694081,504.2910593939776,1,7742,training
-B-684,hydrastine,"InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3",JZUTXVTYJDCMDU-UHFFFAOYSA-N,COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5cc34,-4.1065,0.0,1,G1,383.4000000000002,2.873200000000001,99.34250000000004,28.0,7.0,0.0,7.0,3.0,146.0,2.0,0.0,3.0,5.0,66.46000000000001,162.24456481232437,1.633963267268561,971.8535482014224,1,7742,training
-B-686,"1-naphthalenamine, n-ethyl-","InChI=1S/C12H13N/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3",KDFFXYVOTKKBDI-UHFFFAOYSA-N,CCNc1cccc2ccccc12,-3.1922,0.0,1,G1,171.24299999999997,3.271600000000001,58.11170000000003,13.0,1.0,1.0,1.0,2.0,66.0,2.0,0.0,0.0,2.0,12.03,78.39281406363344,2.6138711904545664,401.28971348226935,1,7742,training
-B-690,4-chloro-1-nitro-2(trifluoromethyl)benzene,"InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H",CFPIGEXZPWTNOR-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(Cl)cc1C(F)(F)F,-3.3533,0.1126803369499998,2,G3,225.55299999999997,3.2670000000000003,43.1084,14.0,2.0,0.0,7.0,1.0,76.0,1.0,0.0,0.0,1.0,43.14,81.24919339205375,3.3771158134046155,377.6879236408014,1,7742,training
-B-691,pyridaphenthion,"InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3",CXJSOEPQXUCJSA-UHFFFAOYSA-N,CCO[P](=S)(OCC)OC1=NN(C(=O)C=C1)c2ccccc2,-3.5319,0.0,1,G1,340.341,2.908800000000001,87.99900000000002,22.0,7.0,0.0,8.0,7.0,118.0,2.0,0.0,0.0,2.0,62.58,133.44807269181788,2.3361423655169005,710.2828184809703,1,7742,training
-B-692,"p-(2,4-dinitroaniline)phenol","InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H",BCPQALWAROJVLE-UHFFFAOYSA-N,Oc1ccc(Nc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1,-5.444,0.0,1,G1,275.22,2.9522000000000004,71.1403,20.0,6.0,2.0,8.0,4.0,102.0,2.0,0.0,0.0,2.0,118.54000000000002,112.13854470636464,2.378017974613423,669.2930539431334,1,7742,training
-B-693,"2-naphthalenesulfonic acid, 4-hydroxy-6-(phenyla","InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)8-11-6-7-13(9-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)",QEAYLNJEDDOYNQ-UHFFFAOYSA-N,Oc1cc(cc2ccc(Nc3ccccc3)cc12)[S](O)(=O)=O,-1.9763,0.0,1,G1,315.35,3.535700000000002,85.15210000000003,22.0,4.0,3.0,6.0,3.0,112.0,3.0,0.0,0.0,3.0,86.63,127.1428938031409,2.0556376875946096,937.0219636828156,1,7742,training
-B-695,bis (2-hydroxy-3tert-butyl-5-methylphenyl) metha,"InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3",KGRVJHAUYBGFFP-UHFFFAOYSA-N,Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(O)c(c1)C(C)(C)C,-7.2311,0.9105244830093234,3,G4,340.5070000000001,5.900440000000006,105.89360000000006,25.0,2.0,2.0,2.0,2.0,136.0,2.0,0.0,0.0,2.0,40.46,152.09132808831575,2.5841516969341103,719.7059188024998,1,7742,training
-B-696,dimorpholamine,"InChI=1S/C20H38N4O4/c1-3-5-7-21(19(25)23-11-15-27-16-12-23)9-10-22(8-6-4-2)20(26)24-13-17-28-18-14-24/h3-18H2,1-2H3",HZTMGWSBSDLALI-UHFFFAOYSA-N,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N2CCOCC2,0.0985,0.0,1,G1,398.5480000000003,2.095000000000001,108.53800000000008,28.0,4.0,0.0,8.0,9.0,162.0,0.0,2.0,2.0,2.0,65.56,169.25095823422146,1.954914838775001,423.1220394332816,1,7742,training
-B-698,"benzenemethanol, 4-chloro-.alpha.-phenyl-","InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H",AJYOOHCNOXWTKJ-UHFFFAOYSA-N,OC(c1ccccc1)c2ccc(Cl)cc2,-3.4886,0.0,1,G1,218.683,3.421700000000002,61.95580000000003,15.0,1.0,1.0,2.0,2.0,76.0,2.0,0.0,0.0,2.0,20.23,93.95093941903528,2.285395295562661,422.04875793845486,1,7742,training
-B-700,"benzoic acid, 2-(methylamino)-","InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",WVMBPWMAQDVZCM-UHFFFAOYSA-N,CNc1ccccc1C(O)=O,-2.8784,0.0,1,G1,151.165,1.4265,42.948000000000015,11.0,2.0,2.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,49.33,64.66690538413799,3.121219318886157,270.54949758389114,1,7742,training
-B-701,bianisidine,"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",NUIURNJTPRWVAP-UHFFFAOYSA-N,Cc1cc(ccc1N)c2ccc(N)c(C)c2,-2.213,0.0,1,G1,212.296,3.1348400000000014,70.17680000000001,16.0,2.0,2.0,2.0,1.0,82.0,2.0,0.0,0.0,2.0,52.04,95.89816294837964,2.5020803743746223,480.7537051739064,1,7742,training
-B-703,"benzaldehyde, 3,4-dimethoxy-","InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3",WJUFSDZVCOTFON-UHFFFAOYSA-N,COc1ccc(C=O)cc1OC,-1.4199,0.1864629189,2,G3,166.17599999999996,1.5162999999999998,44.93350000000002,12.0,3.0,0.0,3.0,3.0,64.0,1.0,0.0,0.0,1.0,35.53,70.9148420217443,3.097737020758659,281.102178757748,1,7742,training
-B-704,"benzaldehyde, 4-ethoxy-3-methoxy-","InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3",BERFDQAMXIBOHM-UHFFFAOYSA-N,CCOc1ccc(C=O)cc1OC,-2.1913,0.0,1,G1,180.203,1.9064,49.55050000000003,13.0,3.0,0.0,3.0,4.0,70.0,1.0,0.0,0.0,1.0,35.53,77.2797841361409,2.998837782975782,294.2213743105761,1,7742,training
-B-705,5-chloro-2-hydroxydiphenylmethane,"InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2",NCKMMSIFQUPKCK-UHFFFAOYSA-N,Oc1ccc(Cl)cc1Cc2ccccc2,-3.1666,0.0,1,G1,218.683,3.6364000000000023,62.36480000000003,15.0,1.0,1.0,2.0,2.0,76.0,2.0,0.0,0.0,2.0,20.23,93.95093941903532,2.28073295107281,451.3480616534616,1,7742,training
-B-707,1h-purine,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",KDCGOANMDULRCW-UHFFFAOYSA-N,[nH]1cnc2ncncc12,0.6194,0.0,1,G1,120.11499999999998,0.3529,31.6837,9.0,3.0,1.0,4.0,0.0,44.0,2.0,0.0,0.0,2.0,54.46,50.981172015086,2.954659790285104,282.93578074630994,1,7742,training
-B-708,"2,2'-dithiobisbenzothiazole",InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H,AFZSMODLJJCVPP-UHFFFAOYSA-N,S(Sc1sc2ccccc2n1)c3sc4ccccc4n3,-4.5218,1.2798582353913686,4,G4,332.50000000000006,5.705400000000002,90.954,20.0,6.0,0.0,6.0,3.0,98.0,4.0,0.0,0.0,4.0,25.78,131.21803102882754,1.5677796561680746,740.7970847579146,1,7742,training
-B-709,pyrethrin i,"InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1",ROVGZAWFACYCSP-VUMXUWRFSA-N,CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C\C=C/C=C)C1(C)C,-6.2155,0.0,1,G1,328.45200000000006,4.558200000000005,96.35000000000004,24.0,3.0,0.0,3.0,6.0,130.0,0.0,1.0,2.0,2.0,43.370000000000005,144.70460830956063,2.05187472566039,641.9950082515711,1,7742,training
-B-710,pyrethrin ii,"InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1",VJFUPGQZSXIULQ-XIGJTORUSA-N,COC(=O)C(/C)=C/[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C\C=C/C=C)C1(C)C,-4.6168,0.0,1,G1,372.4610000000001,3.711300000000003,102.69200000000006,27.0,5.0,0.0,5.0,7.0,146.0,0.0,1.0,2.0,2.0,69.67000000000002,160.34461775350792,2.070106032515514,750.6648264739564,1,7742,training
-B-713,propyl gallate,"InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3",ZTHYODDOHIVTJV-UHFFFAOYSA-N,CCCOC(=O)c1cc(O)c(O)c(O)c1,-1.7827,0.0,1,G1,212.201,1.3702,52.00990000000003,15.0,5.0,3.0,5.0,3.0,82.0,1.0,0.0,0.0,1.0,86.99000000000001,86.54894016322208,2.908546519248324,349.07065170154243,1,7742,training
-B-718,hydrazobenzene,"InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H",YBQZXXMEJHZYMB-UHFFFAOYSA-N,N(Nc1ccccc1)c2ccccc2,-2.9210000000000003,0.0,1,G1,184.242,3.1256000000000013,60.129400000000025,14.0,2.0,2.0,2.0,3.0,70.0,2.0,0.0,0.0,2.0,24.06,83.55835771301207,1.957475895987533,330.5520167096292,1,7742,training
-B-719,2-anilinoethanol,"InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2",MWGATWIBSKHFMR-UHFFFAOYSA-N,OCCNc1ccccc1,-0.4745,0.01721610625,2,G3,137.182,1.0908,42.01750000000002,10.0,2.0,2.0,2.0,3.0,54.0,1.0,0.0,0.0,1.0,32.26,60.50538328409423,2.4265223465879537,173.872282370036,1,7742,training
-B-724,succinyl peroxide,"InChI=1S/C8H10O8/c9-5(10)1-3-7(13)15-16-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)",MKTOIPPVFPJEQO-UHFFFAOYSA-N,OC(=O)CCC(=O)OOC(=O)CCC(O)=O,-0.8471,0.0,1,G1,234.16,-0.2826000000000004,45.923600000000015,16.0,6.0,2.0,8.0,6.0,90.0,0.0,0.0,0.0,0.0,127.20000000000002,89.68478750792497,3.625165652316584,264.41343573651113,1,7742,training
-B-725,ethyl nonanoate,"InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3",BYEVBITUADOIGY-UHFFFAOYSA-N,CCCCCCCCC(=O)OCC,-3.8007,0.0,1,G1,186.295,3.3001000000000023,54.62600000000005,13.0,2.0,0.0,2.0,8.0,78.0,0.0,0.0,0.0,0.0,26.3,81.66373950134629,3.021081245629661,121.2586863990795,1,7742,training
-B-726,"3-methylene-7-methyl-1,6-octadiene  (myrcene)","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3",UAHWPYUMFXYFJY-UHFFFAOYSA-N,CC(C)=CCCC(=C)C=C,-4.3861,0.0220238713,2,G3,136.238,3.4750000000000023,48.00200000000003,10.0,0.0,0.0,0.0,4.0,56.0,0.0,0.0,0.0,0.0,0.0,63.954920960846245,3.4629046970868087,145.42124551085624,1,7742,training
-B-728,4-hydroxy-4-methyl-2-pentanone,"InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3",SWXVUIWOUIDPGS-UHFFFAOYSA-N,CC(=O)CC(C)(C)O,0.9349,0.0,1,G1,116.15999999999998,0.7363999999999999,31.595799999999983,8.0,2.0,1.0,2.0,2.0,48.0,0.0,0.0,0.0,0.0,37.3,49.51971745205236,3.5512529243669317,89.19188266301451,1,7742,training
-B-731,dioctyl adipate,"InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3",NEHDRDVHPTWWFG-UHFFFAOYSA-N,CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC,-5.6768,0.0,1,G1,370.5740000000003,6.354200000000008,107.13800000000008,26.0,4.0,0.0,4.0,19.0,154.0,0.0,0.0,0.0,0.0,52.60000000000001,160.95317008925966,3.307768947097144,296.10393706164785,1,7742,training
-B-732,1-[(2-aminoethyl)amino]-2-propanol,"InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3",CWKVFRNCODQPDB-UHFFFAOYSA-N,CC(O)CNCCN,0.9275,0.0,1,G1,118.18,-1.0844999999999994,33.60489999999999,8.0,3.0,3.0,3.0,4.0,50.0,0.0,0.0,0.0,0.0,58.28,49.88300611823274,2.715842761293259,47.69332843436965,1,7742,training
-B-734,isoamyl acetate,"InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3",MLFHJEHSLIIPHL-UHFFFAOYSA-N,CC(C)CCOC(C)=O,-1.8135,0.05325,2,G3,130.18699999999998,1.5956,36.088,9.0,2.0,0.0,2.0,3.0,54.0,0.0,0.0,0.0,0.0,26.3,56.20397104375984,3.006105030052141,86.91694057588533,1,7742,training
-B-735,"acetic acid, 2,2'-thiobis-","InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",UVZICZIVKIMRNE-UHFFFAOYSA-N,OC(=O)CSCC(O)=O,0.4255,0.0,1,G1,150.155,-0.1112,32.596599999999995,9.0,3.0,2.0,5.0,4.0,52.0,0.0,0.0,0.0,0.0,74.6,55.86869910086416,3.1028259423155773,107.7360428812364,1,7742,training
-B-736,octanal,"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3",NUJGJRNETVAIRJ-UHFFFAOYSA-N,CCCCCCCC=O,-2.3598,0.0,1,G1,128.215,2.5458000000000007,39.440000000000005,9.0,1.0,0.0,1.0,6.0,54.0,0.0,0.0,0.0,0.0,17.07,57.45536792864957,2.663883887398184,59.58797503894244,1,7742,training
-B-737,diethylene glycol monobutyl ether acetate,"InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3",VXQBJTKSVGFQOL-UHFFFAOYSA-N,CCCCOCCOCCOC(C)=O,-0.8188,0.15739194475,2,G3,204.266,1.3828,53.179000000000045,14.0,4.0,0.0,4.0,9.0,84.0,0.0,0.0,0.0,0.0,44.760000000000005,85.52588784596342,2.884064614706359,136.08368795993283,1,7742,training
-B-738,n-decane,"InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",DIOQZVSQGTUSAI-UHFFFAOYSA-N,CCCCCCCCCC,-6.4372,0.0,1,G1,142.286,4.147000000000004,48.28400000000003,10.0,0.0,0.0,0.0,7.0,62.0,0.0,0.0,0.0,0.0,0.0,66.02373005739904,2.6476048489438337,40.0,1,7742,training
-B-740,n-dodecylamine,"InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3",JRBPAEWTRLWTQC-UHFFFAOYSA-N,CCCCCCCCCCCCN,-3.3759,0.8168099592599711,6,G4,185.355,3.8660000000000014,60.89840000000005,13.0,1.0,1.0,1.0,10.0,80.0,0.0,0.0,0.0,0.0,26.02,84.09350498320498,2.758149818433293,71.19366193720087,1,7742,training
-B-743,tetrakis(hydroxymethyl)phosphonium chloride,"InChI=1S/C4H12O4P.ClH/c5-1-9(2-6,3-7)4-8;/h5-8H,1-4H2;1H/q+1;/p-1",AKXUUJCMWZFYMV-UHFFFAOYSA-M,[Cl-].OC[P+](CO)(CO)CO,0.322,0.0,1,G1,190.563,-4.1927999999999965,35.26319999999999,10.0,4.0,4.0,6.0,4.0,64.0,0.0,0.0,0.0,0.0,80.92,66.24868609272194,0.0,60.14806784229394,1,7742,training
-B-744,2-amino-2-methyl-1-propanol,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",CBTVGIZVANVGBH-UHFFFAOYSA-N,CC(C)(N)CO,1.0499,0.0,1,G1,89.13799999999999,-0.2840000000000001,25.3522,6.0,2.0,2.0,2.0,1.0,38.0,0.0,0.0,0.0,0.0,46.25,37.9682018202281,3.1684898726705697,37.30296890880646,1,7742,training
-B-745,"1,2-dibromotetrafluoroethane","InChI=1S/C2Br2F4/c3-1(5,6)2(4,7)8",KVBKAPANDHPRDG-UHFFFAOYSA-N,FC(F)(Br)C(F)(F)Br,-4.9376,0.0,1,G1,259.822,2.9618,27.748,8.0,0.0,0.0,6.0,1.0,50.0,0.0,0.0,0.0,0.0,0.0,59.501429965213816,4.020391543176799,67.01955000865388,1,7742,training
-B-751,dipentaerythritol,"InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2",TXBCBTDQIULDIA-UHFFFAOYSA-N,OCC(CO)(CO)COCC(CO)(CO)CO,-1.9582,0.03344962655,2,G3,254.27899999999997,-3.070399999999999,58.199800000000046,17.0,7.0,6.0,7.0,10.0,104.0,0.0,0.0,0.0,0.0,130.61,99.90267780008196,4.276302630183746,152.56410964170607,1,7742,training
-B-752,"tris(2,3-dibromopropyl) phosphate","InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",PQYJRMFWJJONBO-UHFFFAOYSA-N,BrCC(Br)CO[P](=O)(OCC(Br)CBr)OCC(Br)CBr,-4.9405,0.0,1,G1,697.613,5.619500000000003,104.98950000000004,20.0,4.0,0.0,11.0,12.0,122.0,0.0,0.0,0.0,0.0,44.760000000000005,169.75431993984628,4.448418225801436,254.8173499961941,1,7742,training
-B-753,demeton-s,"InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3",GRPRVIYRYGLIJU-UHFFFAOYSA-N,CCO[P](=O)(OCC)SCCSCC,-2.1112,0.0,1,G1,258.345,3.653800000000002,66.31550000000004,14.0,5.0,0.0,6.0,9.0,86.0,0.0,0.0,0.0,0.0,35.53,94.9786813778164,3.7767972529836142,167.96932691749925,1,7742,training
-B-756,hydroxyurea,"InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)",VSNHCAURESNICA-UHFFFAOYSA-N,NC(=O)NO,1.1189,0.0,1,G1,76.05499999999999,-0.9561000000000002,14.5056,5.0,2.0,3.0,4.0,0.0,30.0,0.0,0.0,0.0,0.0,75.35000000000001,28.538798260168065,2.847378923087672,42.91260938324327,1,7742,training
-B-757,pyruvic acid,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",LCTONWCANYUPML-UHFFFAOYSA-N,CC(=O)C(O)=O,1.0552,0.0,1,G1,88.06199999999998,-0.3399999999999999,18.3168,6.0,2.0,1.0,3.0,1.0,34.0,0.0,0.0,0.0,0.0,54.37,34.58641320890631,3.5677034550432034,72.03910001730776,1,7742,training
-B-760,"benzamide, n- (4-aminophenyl)sulfonyl -","InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)",PBCZLFBEBARBBI-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)NC(=O)c2ccccc2,-2.9501,0.0,1,G1,276.317,1.3875,71.94840000000002,19.0,4.0,2.0,6.0,3.0,98.0,2.0,0.0,0.0,2.0,89.25999999999999,110.66549031303724,2.2268919853722347,679.5880857015135,1,7742,training
-B-762,silver lactate,"InChI=1S/C3H5O3.Ag/c1-2(4)3(5)6;/h2H,1H3,(H,5,6);/q-1;+1",CUPCAVOUAWGFEI-UHFFFAOYSA-N,[Ag+].CC([O-])C(O)=O,-0.4702,0.0,1,G1,196.938,-1.1827,17.097800000000003,7.0,2.0,1.0,4.0,1.0,46.0,0.0,0.0,0.0,0.0,60.36,56.85252771435221,0.0,61.20035947603792,1,7742,training
-B-768,noscapine,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",AKNNEGZIBPJZJG-MSOLQXFVSA-N,COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34,-3.1393,0.0,1,G1,413.4260000000003,2.881800000000001,105.89450000000004,30.0,8.0,0.0,8.0,4.0,158.0,2.0,0.0,3.0,5.0,75.69000000000001,173.72305215622788,1.685229023858012,1034.8766093427323,1,7742,training
-B-769,1-hydroxyanthraquinone,"InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H",BTLXPCBPYBNQNR-UHFFFAOYSA-N,Oc1cccc2C(=O)c3ccccc3C(=O)c12,-4.4213,0.0,1,G1,224.215,2.1676,61.413800000000016,17.0,3.0,1.0,3.0,0.0,82.0,2.0,0.0,1.0,3.0,54.37,97.32982835310852,2.374093930060625,656.2669402785393,1,7742,training
-B-770,"2,4,6-trinitrobenzoic acid","InChI=1S/C7H3N3O8/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18/h1-2H,(H,11,12)",KAQBNBSMMVTKRN-UHFFFAOYSA-N,OC(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-1.0977,0.0,1,G1,257.114,1.1094000000000002,53.36449999999999,18.0,7.0,1.0,11.0,4.0,94.0,1.0,0.0,0.0,1.0,166.72,96.71102825363272,3.7641788837453354,545.0484750158275,1,7742,training
-B-771,"8-quinolinol,5-chloro-","InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",CTQMJYWDVABFRZ-UHFFFAOYSA-N,Oc1ccc(Cl)c2cccnc12,-3.9756,0.0,1,G1,179.60600000000002,2.5938000000000008,48.41780000000001,12.0,2.0,1.0,3.0,0.0,60.0,2.0,0.0,0.0,2.0,33.120000000000005,74.43021561125636,2.946471324842402,387.2980911891212,1,7742,training
-B-772,"2-cyclohexyl-4,6-dinitrophenol","InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2",QJYHUJAGJUHXJN-UHFFFAOYSA-N,Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C2CCCCC2,-4.2492,0.0,1,G1,266.253,3.256300000000002,67.24160000000003,19.0,5.0,1.0,7.0,3.0,102.0,1.0,1.0,1.0,2.0,106.51,108.715409849543,2.507758804021516,523.0961821950036,1,7742,training
-B-773,2-phenylcinchoninic acid,"InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)",YTRMTPPVNRALON-UHFFFAOYSA-N,OC(=O)c1cc(nc2ccccc12)c3ccccc3,-3.1926,0.0,1,G1,249.26900000000003,3.6000000000000014,74.13830000000003,19.0,2.0,1.0,3.0,2.0,92.0,3.0,0.0,0.0,3.0,50.19,109.71050780487911,2.309670859666423,751.0486079861878,1,7742,training
-B-774,npa (naptalam),"InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)",JXTHEWSKYLZVJC-UHFFFAOYSA-N,OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23,-3.1633,0.0,1,G1,291.30600000000004,3.790300000000002,85.30250000000004,22.0,2.0,2.0,4.0,3.0,108.0,3.0,0.0,0.0,3.0,66.39999999999999,126.56718622198102,1.9924860950657608,865.5950842823037,1,7742,training
-B-775,"naphthalene-1,3-diol","InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H",XOOMNEFVDUTJPP-UHFFFAOYSA-N,Oc1cc(O)c2ccccc2c1,-1.9493,0.0,1,G1,160.17199999999997,2.2509999999999994,47.27760000000003,12.0,2.0,2.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,40.46,69.7015351556242,2.892065045173516,421.10813525322834,1,7742,training
-B-778,3-indolebutyric acid,"InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)",JTEDVYBZBROSJT-UHFFFAOYSA-N,OC(=O)CCCc1c[nH]c2ccccc12,-2.9101,0.0,1,G1,203.241,2.5752000000000006,58.87250000000002,15.0,1.0,2.0,3.0,4.0,78.0,2.0,0.0,0.0,2.0,53.09,87.73775238207269,2.110577413682845,473.1817844230892,1,7742,training
-B-780,"phenol, 2,4-dichloro-3,5-dimethyl-","InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3",IYOLBFFHPZOQGW-UHFFFAOYSA-N,Cc1cc(O)c(Cl)c(C)c1Cl,-2.9801,0.0,1,G1,191.057,3.315840000000001,47.60080000000002,11.0,1.0,1.0,3.0,0.0,60.0,1.0,0.0,0.0,1.0,20.23,75.56205355424953,3.455546483817784,268.3837992264624,1,7742,training
-B-781,"3,5-diiodosalicylic acid","InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",DHZVWQPHNWDCFS-UHFFFAOYSA-N,OC(=O)c1cc(I)cc(I)c1O,-3.307,0.0,1,G1,389.914,2.2996000000000003,60.5001,12.0,2.0,2.0,5.0,1.0,64.0,1.0,0.0,0.0,1.0,57.53,96.07001108041663,3.3738590108748685,335.66852769827057,1,7742,training
-B-783,"benzoic acid, 2-(acetyloxy)-, phenyl ester","InChI=1S/C15H12O4/c1-11(16)18-14-10-6-5-9-13(14)15(17)19-12-7-3-2-4-8-12/h2-10H,1H3",PSBAIJVSCTZDDB-UHFFFAOYSA-N,CC(=O)Oc1ccccc1C(=O)Oc2ccccc2,-4.1077,0.0,1,G1,256.25699999999995,2.831100000000001,69.15150000000004,19.0,4.0,0.0,4.0,3.0,96.0,2.0,0.0,0.0,2.0,52.60000000000001,110.13345832785213,2.214823158107694,590.1043864233072,1,7742,training
-B-785,4-amino-4'-chlorodiphenyl,"InChI=1S/C12H10ClN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,14H2",OREQWMWYRYXCDF-UHFFFAOYSA-N,Nc1ccc(cc1)c2ccc(Cl)cc2,-4.6383,0.0,1,G1,203.672,3.5892000000000017,61.30040000000002,14.0,1.0,1.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,26.02,88.13165424945538,2.396509039726096,373.5796467381504,1,7742,training
-B-786,"1,3-diphenyl-1-triazene","InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14)",ALIFPGGMJDWMJH-UHFFFAOYSA-N,N(N=Nc1ccccc1)c2ccccc2,-2.596,0.0,1,G1,197.241,3.7974000000000014,61.02270000000004,15.0,2.0,1.0,3.0,3.0,74.0,2.0,0.0,0.0,2.0,36.75,88.4552733738931,1.968643821266043,423.1349242656352,1,7742,training
-B-787,"benzenamine, 2-ethoxy-5-nitro-","InChI=1S/C8H10N2O3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h3-5H,2,9H2,1H3",AMMPGYPPRLWMLW-UHFFFAOYSA-N,CCOc1ccc(cc1N)[N+]([O-])=O,-3.2113,0.0,1,G1,182.17899999999997,1.5757,48.67780000000001,13.0,4.0,1.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,78.38999999999999,75.26769899730957,2.9807441303986697,325.1652197817895,1,7742,training
-B-788,"2,4,5-trimethylaniline","InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",BMIPMKQAAJKBKP-UHFFFAOYSA-N,Cc1cc(C)c(N)cc1C,-1.9549,0.0,1,G1,135.21,2.1940600000000003,45.06540000000002,10.0,1.0,1.0,1.0,0.0,54.0,1.0,0.0,0.0,1.0,26.02,61.86612015969951,3.2824629074535228,200.900333363576,1,7742,training
-B-791,glutamic acid hydrochloride,"InChI=1S/C5H9NO4.ClH/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H",RPAJSBKBKSSMLJ-UHFFFAOYSA-N,[H+].[Cl-].NC(CCC(O)=O)C(O)=O,0.3159,0.0,1,G1,183.591,-3.620399999999997,33.593,11.0,3.0,3.0,6.0,4.0,66.0,0.0,0.0,0.0,0.0,100.62,71.0883135089532,-4.049999518500058e-07,154.38364613672863,1,7742,training
-B-792,butyl lactate,"InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3",MRABAEUHTLLEML-UHFFFAOYSA-N,CCCCOC(=O)C(C)O,-0.5629,0.0,1,G1,146.18599999999998,0.7104999999999999,37.5478,10.0,3.0,1.0,3.0,4.0,60.0,0.0,0.0,0.0,0.0,46.53,60.99820479595584,3.222476034247819,99.02434166397532,1,7742,training
-B-793,"benzenesulfonic acid, 3-hydrazino-","InChI=1S/C6H8N2O3S/c7-8-5-2-1-3-6(4-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)",ZDGHHRPKFCVOJL-UHFFFAOYSA-N,NNc1cccc(c1)[S](O)(=O)=O,-0.8275,0.0,1,G1,188.208,0.2189,44.0667,12.0,4.0,3.0,6.0,2.0,66.0,1.0,0.0,0.0,1.0,92.42,69.91992803039331,3.198565992295085,374.1345171707861,1,7742,training
-B-794,"benzenesulfonamide, 4-(aminomethyl)-","InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",TYMRLRRVMHJFTF-UHFFFAOYSA-N,NCc1ccc(cc1)[S](N)(=O)=O,0.321,0.0,1,G1,186.236,-0.2072999999999999,45.70660000000001,12.0,3.0,2.0,5.0,2.0,66.0,1.0,0.0,0.0,1.0,86.18,71.23690252033408,3.090461034734354,355.4976952228733,1,7742,training
-B-795,salicin,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",NGFMICBWJRZIBI-UJPOAAIJSA-N,OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O,-0.8547,0.0,1,G1,286.28,-1.6424000000000003,66.76000000000003,20.0,7.0,5.0,7.0,4.0,112.0,1.0,1.0,1.0,2.0,119.61,115.17842598673782,2.1504764393251574,436.482777526922,1,7742,training
-B-798,nitrilotriacetic acid,"InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",MGFYIUFZLHCRTH-UHFFFAOYSA-N,OC(=O)CN(CC(O)=O)CC(O)=O,-0.5101,0.8286529786000001,2,G2,191.139,-1.457799999999999,39.3474,13.0,4.0,3.0,7.0,6.0,74.0,0.0,0.0,0.0,0.0,115.14,73.19106282673529,4.095996370610992,187.12526634448807,1,7742,training
-B-799,"3,4-dihydroxybenzaldehyde","InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",IBGBGRVKPALMCQ-UHFFFAOYSA-N,Oc1ccc(C=O)cc1O,-1.3402,0.4501,2,G3,138.122,0.9103,35.1591,10.0,3.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,57.53,57.54633483832936,3.158901732156222,255.0281739221536,1,7742,training
-B-800,"2-thiophenepropanoic acid, .alpha.-amino-","InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)",WTOFYLAWDLQMBZ-UHFFFAOYSA-N,NC(Cc1sccc1)C(O)=O,-0.8356,0.0,1,G1,171.22099999999998,0.7024999999999999,43.634200000000014,11.0,3.0,2.0,4.0,3.0,60.0,1.0,0.0,0.0,1.0,63.32,68.46223928235078,2.4987607772382447,232.5984295445916,1,7742,training
-B-802,furaltadone,"InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+",YVQVOQKFMFRVGR-VGOFMYFVSA-N,[O-][N+](=O)c1oc(cc1)/C=N/N2CC(CN3CCOCC3)OC2=O,-2.6359,0.0,1,G1,324.29300000000006,0.6747000000000001,77.19040000000004,23.0,8.0,0.0,10.0,5.0,124.0,1.0,2.0,2.0,3.0,110.65,130.92526323414398,1.5414337097331927,609.360844736158,1,7742,training
-B-804,"1,2-ethanediamine, n,n'-bis(phenylmethyl)-","InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2",JUHORIMYRDESRB-UHFFFAOYSA-N,C(CNCc1ccccc1)NCc2ccccc2,-1.7865,0.28825,2,G3,240.35,2.5660000000000007,76.29740000000004,18.0,2.0,2.0,2.0,7.0,94.0,2.0,0.0,0.0,2.0,24.06,109.04799015036352,1.5431740953316218,381.8646528682864,1,7742,training
-B-806,fenaminosulf,"InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1",IWDQPCIQCXRBQP-UHFFFAOYSA-M,[Na+].CN(C)c1ccc(cc1)N=N[S]([O-])(=O)=O,-1.0991,0.0,1,G1,251.243,-1.6994999999999976,54.98220000000002,16.0,5.0,0.0,8.0,3.0,82.0,1.0,0.0,0.0,1.0,85.16,116.54531200636367,2.2499990861253845e-06,455.92180891040334,1,7742,training
-B-807,"benzene, 1-methoxy-4-(2-propenyl)-","InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",ZFMSMUAANRJZFM-UHFFFAOYSA-N,COc1ccc(CC=C)cc1,-2.9209,0.0,1,G1,148.205,2.4237,46.89500000000002,11.0,1.0,0.0,1.0,3.0,58.0,1.0,0.0,0.0,1.0,9.23,67.31511377440603,2.7366739543410024,223.13302247817728,1,7742,training
-B-808,cyclopentylproprionic acid,"InChI=1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)",ZRPLANDPDWYOMZ-UHFFFAOYSA-N,OC(=O)CCC1CCCC1,-1.7691,0.0,1,G1,142.19799999999998,2.0414000000000003,38.8278,10.0,1.0,1.0,2.0,3.0,58.0,0.0,1.0,1.0,1.0,37.3,61.24377052731636,2.0664853449426195,114.42599881712918,1,7742,training
-B-810,"butanedioic acid, dibutyl ester","InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3",YUXIBTJKHLUKBD-UHFFFAOYSA-N,CCCCOC(=O)CCC(=O)OCCCC,-3.0006,0.0,1,G1,230.30399999999992,2.4532000000000007,60.968000000000046,16.0,4.0,0.0,4.0,9.0,94.0,0.0,0.0,0.0,0.0,52.60000000000001,97.30374894529356,3.3998242191485164,179.19544121138722,1,7742,training
-B-811,diethyl maleate,"InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-",IEPRKVQEAMIZSS-WAYWQWQTSA-N,CCOC(=O)\C=C/C(=O)OCC,-1.0899,0.01120739,2,G3,172.17999999999995,0.6688,42.40600000000002,12.0,4.0,0.0,4.0,4.0,68.0,0.0,0.0,0.0,0.0,52.60000000000001,71.15437745552283,3.728160409956725,163.49688176536182,1,7742,training
-B-812,diethylhexanedioate,"InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3",VIZORQUEIQEFRT-UHFFFAOYSA-N,CCOC(=O)CCCCC(=O)OCC,-1.6795,0.0,1,G1,202.25,1.673,51.73400000000004,14.0,4.0,0.0,4.0,7.0,82.0,0.0,0.0,0.0,0.0,52.60000000000001,84.57386471650032,3.2823051857661723,156.96081175542733,1,7742,training
-B-816,dicrotophos,"InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+",VEENJGZXVHKXNB-VOTSOKGWSA-N,CO[P](=O)(OC)OC(/C)=C/C(=O)N(C)C,0.6249,0.0,1,G1,237.192,1.3959,55.16050000000003,15.0,5.0,0.0,7.0,5.0,88.0,0.0,0.0,0.0,0.0,65.07000000000001,89.41584492966442,4.5464432183205945,291.4071541962021,1,7742,training
-B-817,3-iodopropionic acid,"InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)",KMRNTNDWADEIIX-UHFFFAOYSA-N,OC(=O)CCI,-0.43,0.0,1,G1,199.975,0.8961000000000001,31.139799999999997,6.0,1.0,1.0,3.0,2.0,36.0,0.0,0.0,0.0,0.0,37.3,49.68672922990618,2.8312571099313644,52.75488750216347,1,7742,training
-B-819,malonic acid,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",OFOBLEOULBTSOW-UHFFFAOYSA-N,OC(=O)CC(O)=O,0.8652,0.1523999999999999,2,G3,104.061,-0.4543,19.8886,7.0,2.0,2.0,4.0,2.0,40.0,0.0,0.0,0.0,0.0,74.6,39.38064696110232,3.318019590380522,83.10802962390817,1,7742,training
-B-823,"acetamide, n-(2-hydroxyethyl)-","InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)",PVCJKHHOXFKFRP-UHFFFAOYSA-N,CC(=O)NCCO,0.9867,0.0,1,G1,103.121,-0.8852,25.76949999999999,7.0,2.0,2.0,3.0,2.0,42.0,0.0,0.0,0.0,0.0,49.33,42.33969540686719,2.8219389370591843,62.71013448036486,1,7742,training
-B-825,"1,2-hydrazinecarbothioamide","InChI=1S/C2H6N4S2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)",KCOYHFNCTWXETP-UHFFFAOYSA-N,NC(=S)NNC(N)=S,-1.7965,0.0,1,G1,150.232,-1.4322,39.84219999999999,8.0,2.0,4.0,6.0,0.0,46.0,0.0,0.0,0.0,0.0,76.1,57.5713954181124,3.1818458670936187,96.60593781761293,1,7742,training
-B-827,nabam,"InChI=1S/C4H8N2S4.2Na/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;2*+1/p-2",UQJQVUOTMVCFHX-UHFFFAOYSA-L,[Na+].[Na+].[S-]C(=S)NCCNC([S-])=S,-0.1078,0.0,1,G1,256.354,-6.162799999999998,55.93140000000001,12.0,4.0,2.0,8.0,3.0,58.0,0.0,0.0,0.0,0.0,24.06,138.7882948048726,-4.049999451000077e-07,127.01955000865388,1,7742,training
-B-828,piperazine hydrochloride,"InChI=1S/C4H10N2.2ClH/c1-2-6-4-3-5-1;;/h5-6H,1-4H2;2*1H",CVVIJWRCGSYCMB-UHFFFAOYSA-N,[H+].[H+].[Cl-].[Cl-].C1CNCCN1,0.4112,0.0,1,G1,159.06,-6.587799999999998,27.963399999999996,8.0,2.0,2.0,4.0,0.0,52.0,0.0,1.0,1.0,1.0,24.06,65.20375382879612,-4.4999998987500026e-08,34.72905595320056,1,7742,training
-B-829,n-hexyl acetate,"InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3",AOGQPLXWSUTHQB-UHFFFAOYSA-N,CCCCCCOC(C)=O,-2.451,0.0,1,G1,144.21399999999997,2.1298000000000004,40.775000000000006,10.0,2.0,0.0,2.0,5.0,60.0,0.0,0.0,0.0,0.0,26.3,62.56891315815644,2.8385891218139165,89.25838096618138,1,7742,training
-B-831,"1-hexanamine, n-hexyl-","InChI=1S/C12H27N/c1-3-5-7-9-11-13-12-10-8-6-4-2/h13H,3-12H2,1-2H3",PXSXRABJBXYMFT-UHFFFAOYSA-N,CCCCCCNCCCCCC,-3.1574,0.0,1,G1,185.355,3.736600000000003,61.15370000000006,13.0,1.0,1.0,1.0,10.0,80.0,0.0,0.0,0.0,0.0,12.03,84.30347646980029,2.758149818433293,71.19366193720087,1,7742,training
-B-832,triethylene glycol butyl ether,"InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3",COBPKKZHLDDMTB-UHFFFAOYSA-N,CCCCOCCOCCOCCO,0.6855,0.0,1,G1,206.28199999999995,0.8286,54.45080000000005,14.0,4.0,1.0,4.0,11.0,86.0,0.0,0.0,0.0,0.0,47.92,86.15859949811568,2.7847655305545773,86.12278797724058,1,7742,training
-B-834,butabarbital sodium,"InChI=1S/C10H16N2O3.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1",QORQZMBCPRBCAB-UHFFFAOYSA-M,[Na+].CCC(C)C1(CC)C(=O)NC(=O)[N-]C1=O,0.1528,0.0,1,G1,234.231,-1.4169999999999996,54.08370000000002,16.0,3.0,1.0,6.0,3.0,84.0,0.0,1.0,1.0,1.0,77.34,117.01558919392916,2.2499991566253275e-06,297.1860027929492,1,7742,training
-B-838,fluoroacetic acid,"InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)",QEWYKACRFQMRMB-UHFFFAOYSA-N,OC(=O)CF,1.1077,0.0,1,G1,78.042,0.0405,13.6108,5.0,1.0,1.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,37.3,28.22548439739217,2.847378923087672,42.91260938324327,1,7742,training
-B-841,dl-allothreonine,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",AYFVYJQAPQTCCC-UHFFFAOYSA-N,CC(O)C(N)C(O)=O,0.067,0.1445291532172583,4,G5,119.12,-1.2208999999999997,27.291999999999994,8.0,3.0,3.0,4.0,2.0,48.0,0.0,0.0,0.0,0.0,83.55000000000001,46.92395767246788,3.637682547839839,91.28421251514428,1,7742,training
-B-842,d-tartaric acid,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1",FEWJPZIEWOKRBE-LWMBPPNESA-N,O[C@@H]([C@H](O)C(O)=O)C(O)=O,0.8236,0.0,1,G1,150.08599999999998,-2.1226,27.2852,10.0,4.0,4.0,6.0,3.0,58.0,0.0,0.0,0.0,0.0,115.06,55.33405657989094,4.069511908932011,133.82680599646994,1,7742,training
-B-845,"benzamide, 2-methyl-3,5-dinitro-","InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)",ZEFNOZRLAWVAQF-UHFFFAOYSA-N,Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(N)=O,-2.3525,0.0,1,G1,225.16,0.9103200000000002,53.0057,16.0,5.0,1.0,8.0,3.0,84.0,1.0,0.0,0.0,1.0,129.37,88.96865159034628,3.5727545380551327,461.442304071642,1,7742,training
-B-848,"2,4-des","InChI=1S/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)",HJEINPVZRDJRBY-UHFFFAOYSA-N,O[S](=O)(=O)OCCOc1ccc(Cl)cc1Cl,-0.0601,0.0,1,G1,287.12,2.1916,59.45760000000002,16.0,4.0,1.0,8.0,5.0,90.0,1.0,0.0,0.0,1.0,72.83,102.83255014716592,2.434902784656965,459.49651615830777,1,7742,training
-B-849,"3,4,5-trihydroxybenzoic acid","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",LNTHITQWFMADLM-UHFFFAOYSA-N,OC(=O)c1cc(O)c(O)c(O)c1,-1.1552,0.0,1,G1,170.11999999999998,0.5015999999999998,38.39570000000001,12.0,4.0,4.0,5.0,1.0,64.0,1.0,0.0,0.0,1.0,97.99,67.13480234272139,3.306535412749064,307.56377472599723,1,7742,training
-B-850,dulcin,"InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)",GGLIEWRLXDLBBF-UHFFFAOYSA-N,CCOc1ccc(NC(N)=O)cc1,-2.173,0.0,1,G1,180.207,1.5759,50.81710000000001,13.0,2.0,2.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,64.35,76.6910496728582,2.635972640607562,282.1711052507959,1,7742,training
-B-851,sodium succinate,"InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2",ZDQYSKICYIVCPN-UHFFFAOYSA-L,[Na+].[Na+].[O-]C(=O)CCC([O-])=O,0.0914,0.2525764580245457,4,G5,162.052,-8.725600000000002,19.247999999999998,10.0,4.0,0.0,6.0,3.0,46.0,0.0,0.0,0.0,0.0,80.25999999999999,102.57238832092288,-2.449999807500016e-07,99.82521876648654,1,7742,training
-B-855,vicine,"InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1",KGNGTSCIQCLKEH-SYCVNHKBSA-N,NC1=NC(=O)C(=C(N)N1)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,-1.4832,0.0,1,G1,304.259,-3.886999999999999,68.0777,21.0,10.0,7.0,11.0,3.0,118.0,1.0,1.0,1.0,2.0,197.17,117.2998495761074,2.245409805545388,562.827459562259,1,7742,training
-B-856,"1,3-bis(2-chloroet)-1-nitrosourea","InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)",DLGOEMSEDOSKAD-UHFFFAOYSA-N,ClCCNC(=O)N(CCCl)N=O,-1.7285,0.0,1,G1,214.052,1.157,47.33970000000001,12.0,3.0,1.0,7.0,5.0,70.0,0.0,0.0,0.0,0.0,61.77,79.94163789749997,3.76615173955013,155.62875863456514,1,7742,training
-B-861,"indeno(1,2,3-cd)pyrene",InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H,SXQBHARYMNFBPS-UHFFFAOYSA-N,c1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56,-9.1627,0.0,1,G1,276.338,6.2314000000000025,94.57600000000004,22.0,0.0,0.0,0.0,0.0,100.0,5.0,0.0,1.0,6.0,0.0,127.50668464737296,2.0282017866463837,1211.2161722814694,1,7742,training
-B-862,"7h-dibenzo(c,g)carbazole","InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H",STJXCDGCXVZHDU-UHFFFAOYSA-N,[nH]1c2ccc3ccccc3c2c4c1ccc5ccccc45,-6.6277,0.0,1,G1,267.331,5.627500000000004,90.81670000000004,21.0,0.0,1.0,1.0,0.0,98.0,5.0,0.0,0.0,5.0,15.79,121.3672216674521,2.178301949101568,1041.9691570759294,1,7742,training
-B-863,benzo(c)phenanthrene,InChI=1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H,TUAHORSUHVUKBD-UHFFFAOYSA-N,c1ccc2c(c1)ccc3ccc4ccccc4c23,-7.8207,0.0,1,G1,228.294,5.146200000000003,78.96000000000005,18.0,0.0,0.0,0.0,0.0,84.0,4.0,0.0,0.0,4.0,0.0,105.4763967147026,2.3809343150199185,801.7526221384024,1,7742,training
-B-864,"benz(a,j)aceanthrylene",InChI=1S/C24H14/c1-2-8-17-15(6-1)12-13-21-22(17)14-16-7-5-11-19-18-9-3-4-10-20(18)24(21)23(16)19/h1-14H,ZUAGUFSITPHNKC-UHFFFAOYSA-N,c1ccc2c(c1)ccc3c2cc4cccc5c6ccccc6c3c45,-8.4806,0.0,1,G1,302.37600000000003,6.793600000000004,103.39,24.0,0.0,0.0,0.0,0.0,110.0,5.0,0.0,1.0,6.0,0.0,139.52765976723742,1.9505429539969088,1291.9954058134356,1,7742,training
-B-865,"4,5-methylenephenanthrene","InChI=1S/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H,9H2",RKZDZWJDQTZDLD-UHFFFAOYSA-N,C1c2cccc3ccc4cccc1c4c23,-5.2379,0.0,1,G1,190.245,3.8972000000000016,64.26000000000003,15.0,0.0,0.0,0.0,0.0,70.0,3.0,0.0,1.0,4.0,0.0,88.15384314383473,2.42195639158053,632.0421980027127,1,7742,training
-B-866,benzo(j)fluoranthene,InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H,KHNYNFUTFKJLDD-UHFFFAOYSA-N,c1ccc2c(c1)ccc3c4cccc5cccc(c45)c23,-8.004,0.0,1,G1,252.316,5.640400000000003,85.88400000000004,20.0,0.0,0.0,0.0,0.0,92.0,4.0,0.0,1.0,5.0,0.0,116.8459952355022,2.0829764986101216,987.8657323868964,1,7742,training
-B-867,benzo(b)fluoranthene,InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H,FTOVXSOBNPWTSH-UHFFFAOYSA-N,c1ccc2c(c1)cc3c4ccccc4c5cccc2c35,-8.2259,0.0,1,G1,252.316,5.640400000000003,85.88400000000003,20.0,0.0,0.0,0.0,0.0,92.0,4.0,0.0,1.0,5.0,0.0,116.8459952355022,2.120569654932486,993.1157323868964,1,7742,training
-B-868,benzo(k)fluoranthene,InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H,HAXBIWFMXWRORI-UHFFFAOYSA-N,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,-8.4989,0.0105499999999993,2,G3,252.316,5.640400000000003,85.88400000000003,20.0,0.0,0.0,0.0,0.0,92.0,4.0,0.0,1.0,5.0,0.0,116.8459952355022,2.022617790879174,915.8657323868964,1,7742,training
-B-870,"14h-dibenzo[a,j]phenothiazine","InChI=1S/C20H13NS/c1-3-7-15-13(5-1)9-11-17-19(15)21-20-16-8-4-2-6-14(16)10-12-18(20)22-17/h1-12,21H",FCTDXVQYLPZTNX-UHFFFAOYSA-N,N1c2c(Sc3ccc4ccccc4c13)ccc5ccccc25,-7.9081,0.0,1,G1,299.398,6.201200000000003,95.3017,22.0,2.0,1.0,2.0,0.0,104.0,4.0,0.0,1.0,5.0,12.03,132.51896744447546,1.80413923819318,952.8917298804256,1,7742,training
-B-871,"7h-dibenzo[c,h]phenothiazine","InChI=1S/C20H13NS/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H",PTOPHPNCDGAXGC-UHFFFAOYSA-N,N1c2ccc3ccccc3c2Sc4c1ccc5ccccc45,-6.8786,0.0,1,G1,299.398,6.201200000000003,95.30170000000004,22.0,2.0,1.0,2.0,0.0,104.0,4.0,0.0,1.0,5.0,12.03,132.5189674444755,1.8041392381931805,952.8917298804256,1,7742,training
-B-872,12h-benzo[c]phenothiazine,"InChI=1S/C16H11NS/c1-2-6-12-11(5-1)9-10-15-16(12)17-13-7-3-4-8-14(13)18-15/h1-10,17H",PGIGZWJIJSINOD-UHFFFAOYSA-N,N1c2ccccc2Sc3ccc4ccccc4c13,-5.8957,0.0,1,G1,249.338,5.048000000000002,77.79570000000002,18.0,2.0,1.0,2.0,0.0,86.0,3.0,0.0,1.0,4.0,12.03,109.83730291274026,1.9787199317432071,748.9230670745937,1,7742,training
-B-873,7h-benzo[c]phenothiazine,"InChI=1S/C16H11NS/c1-2-6-12-11(5-1)9-10-14-16(12)18-15-8-4-3-7-13(15)17-14/h1-10,17H",WUTNPRKQMZJXTR-UHFFFAOYSA-N,N1c2ccccc2Sc3c1ccc4ccccc34,-6.5727,0.0,1,G1,249.338,5.048000000000003,77.79570000000004,18.0,2.0,1.0,2.0,0.0,86.0,3.0,0.0,1.0,4.0,12.03,109.83730291274028,1.978719931743207,748.9230670745937,1,7742,training
-B-874,"dibenz(a,h)acridine",InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H,JNCSIWAONQTVCF-UHFFFAOYSA-N,c1ccc2c(c1)ccc3nc4c(ccc5ccccc45)cc23,-6.2447,0.0,1,G1,279.342,5.694400000000004,94.26100000000004,22.0,1.0,0.0,1.0,0.0,102.0,5.0,0.0,0.0,5.0,12.89,127.37770922738432,2.0194254860819045,1076.6666469437955,1,7742,training
-B-875,phenanthridine,InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H,RDOWQLZANAYVLL-UHFFFAOYSA-N,c1ccc2c(c1)cnc3ccccc23,-2.7763,0.0,1,G1,179.22199999999998,3.388000000000001,59.24900000000002,14.0,1.0,0.0,1.0,0.0,66.0,3.0,0.0,0.0,3.0,12.89,82.0143801639139,2.610318687415942,544.2063511621126,1,7742,training
-B-876,"1h-1,2,3-triazolo[4,5-d]pyrimidine","InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",GIIGHSIIKVOWKZ-UHFFFAOYSA-N,[nH]1nc2cncnc2n1,-0.2319,0.0,1,G1,121.103,-0.2521000000000001,29.4787,9.0,4.0,1.0,5.0,0.0,44.0,2.0,0.0,0.0,2.0,67.35,50.13772713284197,2.9546597902851044,282.93578074630994,1,7742,training
-B-883,thionazin,"InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3",IRVDMKJLOCGUBJ-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1cnccn1,-2.338,0.0,1,G1,248.244,2.1529,60.19700000000002,15.0,6.0,0.0,7.0,6.0,84.0,1.0,0.0,0.0,1.0,53.47,94.05103133071,2.706849273086979,325.91848358463807,1,7742,training
-B-886,demeton-o,"InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3",DGLIBALSRMUQDD-UHFFFAOYSA-N,CCO[P](=S)(OCC)OCCSCC,-3.634,0.0,1,G1,258.3449999999999,3.053600000000001,66.48800000000004,14.0,5.0,0.0,6.0,9.0,86.0,0.0,0.0,0.0,0.0,27.69,96.13751964570464,3.7767972529836142,167.96932691749925,1,7742,training
-B-891,"l-tyrosine, 3,5-dibromo-","InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",COESHZUDRKCEPA-ZETCQYMHSA-N,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O,-1.9281,0.0,1,G1,338.98300000000006,1.8716,62.82200000000001,15.0,3.0,3.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,83.55000000000001,103.35120497541804,2.9237270307423464,371.9390010832792,1,7742,training
-B-893,oxydemeton methyl,"InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3",PMCVMORKVPSKHZ-UHFFFAOYSA-N,CC[S](=O)CCS[P](=O)(OC)OC,0.6086,0.0,1,G1,246.29,1.8891,57.63290000000004,13.0,5.0,0.0,7.0,7.0,80.0,0.0,0.0,0.0,0.0,52.60000000000001,85.49994132723387,3.743709894751944,200.81093255154832,1,7742,training
-B-894,hydrazine,InChI=1S/H4N2/c1-2/h1-2H2,OAKJQQAXSVQMHS-UHFFFAOYSA-N,NN,1.4942,0.0,1,G1,32.046,-1.1812,8.3748,2.0,2.0,2.0,2.0,0.0,14.0,0.0,0.0,0.0,0.0,52.04,13.024226327693349,1.0,0.0,1,7742,training
-B-897,meparfynol carbamate,"InChI=1S/C7H11NO2/c1-4-7(3,5-2)10-6(8)9/h1H,5H2,2-3H3,(H2,8,9)",GXCDLJXPZVCHBX-UHFFFAOYSA-N,CCC(C)(OC(N)=O)C#C,-0.9456,0.0,1,G1,141.17,0.8836000000000002,38.1974,10.0,2.0,1.0,3.0,2.0,56.0,0.0,0.0,0.0,0.0,52.32,60.54308713263183,4.099978336000516,170.93514528563796,1,7742,training
-B-900,potassium sodium tartrate,"InChI=1S/C4H6O6.K.Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1",LJCNRYVRMXRIQR-OLXYHTOASA-L,[Na+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O,0.3984,0.7108473757810697,9,G4,210.15799999999996,-10.784,22.0276,12.0,6.0,2.0,8.0,3.0,58.0,0.0,0.0,0.0,0.0,120.72,132.67002089796551,-4.049999586000043e-07,143.6270750562502,1,7742,training
-B-901,"1,1,1-trifluoro-2,2-dichloroethane","InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H",OHMHBGPWCHTMQE-UHFFFAOYSA-N,FC(F)(F)C(Cl)Cl,-1.8623,0.0,1,G1,152.93,2.3524000000000003,21.549,7.0,0.0,0.0,5.0,0.0,44.0,0.0,0.0,0.0,0.0,0.0,48.20733180476821,3.5411969650799016,56.44547197387445,1,7742,training
-B-903,2-chlorovinyl diethyl phosphate,"InChI=1S/C6H12ClO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h5-6H,3-4H2,1-2H3/b6-5+",DKMDOBOUUAGJNY-AATRIKPKSA-N,CCO[P](=O)(OCC)O\C=C\Cl,-1.3316,0.0,1,G1,214.585,2.8941000000000017,46.93650000000002,12.0,4.0,0.0,6.0,6.0,72.0,0.0,0.0,0.0,0.0,44.760000000000005,77.06787115750572,4.07767269290778,172.38689879982144,1,7742,training
-B-907,mexacarbate,"InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)",YNEVBPNZHBAYOA-UHFFFAOYSA-N,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,-3.3469,0.0,1,G1,222.288,2.08764,65.32670000000003,16.0,3.0,1.0,4.0,2.0,88.0,1.0,0.0,0.0,1.0,41.57,96.20581898923864,3.0480394338762635,377.0003882453518,1,7742,training
-B-908,isoleucine,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",AGPKZVBTJJNPAG-UHFFFAOYSA-N,CCC(C)C(N)C(O)=O,-0.5033,0.0746,2,G3,131.17499999999998,0.4443999999999999,35.06619999999998,9.0,2.0,2.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,63.32,54.85960814906508,3.716136771182721,103.23098268032228,1,7742,training
-B-909,5-chlorosalicylic acid,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",NKBASRXWGAGQDP-UHFFFAOYSA-N,OC(=O)c1cc(Cl)ccc1O,-1.237,0.7665,2,G2,172.567,1.7437999999999998,40.07610000000001,11.0,2.0,2.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,57.53,67.84960106521103,3.232208870305491,295.7372022742226,1,7742,training
-B-910,1-fluoronaphthalene,InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,CWLKTJOTWITYSI-UHFFFAOYSA-N,Fc1cccc2ccccc12,-3.4527,0.0,1,G1,146.164,2.978900000000001,43.90600000000002,11.0,0.0,0.0,1.0,0.0,54.0,2.0,0.0,0.0,2.0,0.0,64.2786030541584,2.9131611636048604,374.03449039867854,1,7742,training
-B-911,"acetamide, n-(4-fluoro-2-methylphenyl)-","InChI=1S/C9H10FNO/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)",RJKWSTDTEPBWBJ-UHFFFAOYSA-N,CC(=O)Nc1ccc(F)cc1C,-1.3593,0.0,1,G1,167.183,2.0925199999999995,45.44070000000002,12.0,1.0,1.0,3.0,1.0,64.0,1.0,0.0,0.0,1.0,29.1,70.40314914926483,2.9348021246299894,309.39688695312145,1,7742,training
-B-912,"acetamide, n-(2-fluoro-4-methylphenyl)-","InChI=1S/C9H10FNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)",WHXUSWHUWNRNHT-UHFFFAOYSA-N,CC(=O)Nc1ccc(C)cc1F,-1.7403,0.0,1,G1,167.18299999999996,2.0925199999999995,45.440700000000014,12.0,1.0,1.0,3.0,1.0,64.0,1.0,0.0,0.0,1.0,29.1,70.40314914926482,2.9348021246299894,309.39688695312145,1,7742,training
-B-913,"1,2,4,5-tetrafluorobenzene",InChI=1S/C6H2F4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,SDXUIOOHCIQXRP-UHFFFAOYSA-N,Fc1cc(F)c(F)cc1F,-2.3757,0.0,1,G1,150.07399999999998,2.2430000000000003,26.274,10.0,0.0,0.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,54.09354473120191,3.2824629074535228,205.9198833722299,1,7742,training
-B-914,a-aminocaproic acid,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",LRQKBLKVPFOOQJ-YFKPBYRVSA-N,CCCC[C@H](N)C(O)=O,-1.0387,0.0,1,G1,131.17499999999998,0.5884999999999998,35.13619999999998,9.0,2.0,2.0,3.0,4.0,54.0,0.0,0.0,0.0,0.0,63.32,54.85960814906508,3.2659073992264416,93.05865002596164,1,7742,training
-B-916,leucine,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",ROHFNLRQFUQHCH-UHFFFAOYSA-N,CC(C)CC(N)C(O)=O,-1.0456,0.1616350672074675,4,G5,131.17499999999998,0.4443999999999999,35.06619999999998,9.0,2.0,2.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,63.32,54.85960814906508,3.5016884512730915,101.23098268032228,1,7742,training
-B-917,cyclohexyl methylphosphonofluoridate,"InChI=1S/C7H14FO2P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3",SNTRKUOVAPUGAY-UHFFFAOYSA-N,C[P](F)(=O)OC1CCCCC1,-1.6875,0.0,1,G1,180.15899999999996,3.1281000000000017,42.59650000000002,11.0,2.0,0.0,4.0,2.0,66.0,0.0,1.0,1.0,1.0,26.3,66.70076413209574,2.301757339685183,159.82350886146332,1,7742,training
-B-919,o-fluorobenzyl chloride,"InChI=1S/C7H6ClF/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2",MOBRMRJUKNQBMY-UHFFFAOYSA-N,Fc1ccccc1CCl,-2.541,0.0,1,G1,144.576,2.5645000000000007,35.95700000000001,9.0,0.0,0.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,0.0,58.26514686370148,3.0065240073265844,197.86256853719752,1,7742,training
-B-920,1-chloro-2-fluorobenzene,InChI=1S/C6H4ClF/c7-5-3-1-2-4-6(5)8/h1-4H,ZCJAYDKWZAWMPR-UHFFFAOYSA-N,Fc1ccccc1Cl,-2.4157,0.0,1,G1,130.54899999999998,2.4791000000000007,31.41,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,51.90020474930487,3.134861511345448,164.63833891467198,1,7742,training
-B-921,"benzene, 1-fluoro-4-iodo-",InChI=1S/C6H4FI/c7-5-1-3-6(8)4-2-5/h1-4H,KGNQDBQYEBMPFZ-UHFFFAOYSA-N,Fc1ccc(I)cc1,-3.1257,0.0,1,G1,222.0,2.430300000000001,39.11700000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,60.85877664346683,3.0324555320336755,147.38833891467198,1,7742,training
-B-923,fluoroethane,"InChI=1S/C2H5F/c1-2-3/h2H2,1H3",UHCBBWUQDAVSMS-UHFFFAOYSA-N,CCF,-1.3477,0.0,1,G1,48.06,0.9758,11.649000000000004,3.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,19.269728545152397,1.6329931618554523,2.754887502163468,1,7742,training
-B-925,"l-histidine, 3-methyl-","InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1",JDHILDINMRGULE-LURJTMIESA-N,Cn1cncc1C[C@H](N)C(O)=O,0.0727,0.0,1,G1,169.184,-0.6255000000000002,42.5232,12.0,4.0,2.0,5.0,3.0,66.0,1.0,0.0,0.0,1.0,81.14000000000001,69.82559801489202,2.636975221308557,281.9337850187939,1,7742,training
-B-927,2-fluoroethanol,"InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2",GGDYAKVUZMZKRV-UHFFFAOYSA-N,OCCF,1.1934,0.0,1,G1,64.059,-0.0518,13.060800000000002,4.0,1.0,1.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,20.23,24.063962297348407,1.9747448713915892,8.0,1,7742,training
-B-930,"1,1,1-trifluoro-2-propanol","InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3",GILIYJDBJZWGBG-UHFFFAOYSA-N,CC(O)C(F)(F)F,0.3094,0.0,1,G1,114.06600000000002,0.9295,17.7358,7.0,1.0,1.0,4.0,0.0,44.0,0.0,0.0,0.0,0.0,20.23,38.75997521759748,3.541196965079901,55.69058447171098,1,7742,training
-B-931,"1,1-dichloro-1,2,2,2-tetrafluoroethane","InChI=1S/C2Cl2F4/c3-1(4,5)2(6,7)8",BAMUEXIPKSRTBS-UHFFFAOYSA-N,FC(F)(F)C(F)(Cl)Cl,-3.0961,0.0,1,G1,170.92000000000002,2.6496,21.6,8.0,0.0,0.0,6.0,0.0,50.0,0.0,0.0,0.0,0.0,0.0,52.37286720769444,4.020391543176799,67.01955000865388,1,7742,training
-B-932,"acetic acid, difluoro-","InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",PBWZKZYHONABLN-UHFFFAOYSA-N,OC(=O)C(F)F,1.0176,0.0,1,G1,96.032,0.3361,13.6398,6.0,1.0,1.0,4.0,1.0,36.0,0.0,0.0,0.0,0.0,37.3,32.391019800318404,3.2575861612334887,60.568425030288566,1,7742,training
-B-935,4-fluoro-2-propyl-phenol,"InChI=1S/C9H11FO/c1-2-3-7-6-8(10)4-5-9(7)11/h4-6,11H,2-3H2,1H3",BQWYJUVFIXTFHH-UHFFFAOYSA-N,CCCc1cc(F)ccc1O,-1.887,0.0,1,G1,154.18399999999997,2.483800000000001,42.05980000000002,11.0,1.0,1.0,2.0,2.0,60.0,1.0,0.0,0.0,1.0,20.23,65.48599861780903,2.927939142435774,245.3180909119066,1,7742,training
-B-936,nidroxyzone,"InChI=1S/C8H10N4O5/c9-8(14)11(3-4-13)10-5-6-1-2-7(17-6)12(15)16/h1-2,5,13H,3-4H2,(H2,9,14)/b10-5+",FJVAAURIDNIYAE-BJMVGYQFSA-N,NC(=O)N(CCO)/N=C/c1oc(cc1)[N+]([O-])=O,-2.6852,0.0,1,G1,242.191,-0.1052999999999996,56.33160000000001,17.0,6.0,2.0,9.0,5.0,92.0,1.0,0.0,0.0,1.0,135.20000000000002,95.259415289211,2.733254794853641,440.8788672571375,1,7742,training
-B-938,"benzoic acid, 2-(trifluoromethyl)-","InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)",FBRJYBGLCHWYOE-UHFFFAOYSA-N,OC(=O)c1ccccc1C(F)(F)F,-1.5978,0.0,1,G1,190.11999999999995,2.403600000000001,38.40330000000001,13.0,1.0,1.0,5.0,1.0,70.0,1.0,0.0,0.0,1.0,37.3,71.61364940930865,3.2832639201778533,330.40617847985413,1,7742,training
-B-945,dl-isoleucine,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1",AGPKZVBTJJNPAG-CRCLSJGQSA-N,CC[C@H](C)[C@@H](N)C(O)=O,-0.7875,0.0,1,G1,131.17499999999998,0.4443999999999999,35.06619999999998,9.0,2.0,2.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,63.32,54.85960814906508,3.716136771182721,103.23098268032228,1,7742,training
-B-946,"benzeneacetic acid, 2,5-dihydroxy-","InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",IGMNYECMUMZDDF-UHFFFAOYSA-N,OC(=O)Cc1cc(O)ccc1O,0.7037,0.0,1,G1,168.148,0.7248999999999999,41.11140000000002,12.0,3.0,3.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,77.76,68.70551070492198,2.9694149923977777,305.92621196610224,1,7742,training
-B-947,1h-purin-2-amine,"InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)",MWBWWFOAEOYUST-UHFFFAOYSA-N,Nc1ncc2[nH]cnc2n1,-1.21,0.0,1,G1,135.13,-0.0649000000000001,36.0961,10.0,4.0,2.0,5.0,0.0,50.0,2.0,0.0,0.0,2.0,80.48,56.32106271209873,2.860781632079713,351.5657969317911,1,7742,training
-B-949,"benzoic acid, 4-fluoro-3-nitro-","InChI=1S/C7H4FNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)",BOJWTAQWPVBIPG-UHFFFAOYSA-N,OC(=O)c1ccc(F)c(c1)[N+]([O-])=O,-1.5809,0.0,1,G1,185.11,1.4320999999999997,40.01370000000001,13.0,3.0,1.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,80.44,71.57061221155939,3.267052212361691,376.7553335743196,1,7742,training
-B-950,m-fluorobenzyl chloride,"InChI=1S/C7H6ClF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2",XBDXMDVEZLOGMC-UHFFFAOYSA-N,Fc1cccc(CCl)c1,-2.5436,0.0,1,G1,144.57600000000002,2.5645000000000007,35.95700000000001,9.0,0.0,0.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,0.0,58.26514686370148,2.9368661023365914,197.86256853719752,1,7742,training
-B-951,2-propylpiperidine,"InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1",NDNUANOUGZGEPO-QMMMGPOBSA-N,CCC[C@H]1CCCCN1,-0.8493,0.0,1,G1,127.231,1.9286,40.54970000000001,9.0,1.0,1.0,1.0,2.0,54.0,0.0,1.0,1.0,1.0,12.03,57.83787685868463,2.077860755461056,62.2129994085646,1,7742,training
-B-952,"ethane, 1,1-difluoro-2-methoxy-","InChI=1S/C3H6F2O/c1-6-2-3(4)5/h3H,2H2,1H3",CRGZRXUKXVTRNO-UHFFFAOYSA-N,COCC(F)F,-0.2836,0.0,1,G1,96.076,0.8979000000000001,17.88,6.0,1.0,0.0,3.0,2.0,38.0,0.0,0.0,0.0,0.0,9.23,34.91375129198212,2.6272148478988635,29.97416845103709,1,7742,training
-B-954,3-aminopyridine,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",CUYKNJBYIJFRCU-UHFFFAOYSA-N,Nc1cccnc1,1.0263,0.0,1,G1,94.117,0.6638000000000001,28.6494,7.0,2.0,1.0,2.0,0.0,36.0,1.0,0.0,0.0,1.0,38.91,41.9909417974562,3.0214653097240864,136.00750422530467,1,7742,training
-B-955,n-(aminocarbonyl)glycine,"InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)",KZVRXPPUJQRGFN-UHFFFAOYSA-N,NC(=O)NCC(O)=O,-0.5809,0.0,1,G1,118.09199999999998,-1.2607,25.2219,8.0,2.0,3.0,5.0,2.0,46.0,0.0,0.0,0.0,0.0,92.42000000000002,45.47616608952706,3.1818458670936187,97.09616281328596,1,7742,training
-B-956,".beta.-alanine, n-(aminocarbonyl)-","InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)",JSJWCHRYRHKBBW-UHFFFAOYSA-N,NC(=O)NCCC(O)=O,-0.8014,0.0,1,G1,132.119,-0.8706,29.8389,9.0,2.0,3.0,5.0,3.0,52.0,0.0,0.0,0.0,0.0,92.42000000000002,51.84110820392366,3.1028259423155773,108.9811553790729,1,7742,training
-B-957,d-borneol,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1",DTGKSKDOIYIVQL-ZCUBBSJVSA-N,CC1(C)C2CCC1(C)[C@@H](O)C2,-2.319,0.0,1,G1,154.253,2.1935,45.23580000000002,11.0,1.0,1.0,1.0,0.0,64.0,0.0,2.0,2.0,2.0,20.23,68.80630150253657,2.396254979141823,185.3117986128446,1,7742,training
-B-961,flurenol,"InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)",GXAMYUGOODKVRM-UHFFFAOYSA-N,OC(=O)[C@@]1(O)c2ccccc2c3ccccc13,-1.9657,0.0,1,G1,226.231,1.9875000000000005,62.51260000000004,17.0,2.0,2.0,3.0,1.0,84.0,2.0,0.0,1.0,3.0,57.53,97.96254000526078,2.429981977237712,570.869316754306,1,7742,training
-B-962,propoxyphene,"InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1",XLMALTXPSGQGBX-GCJKJVERSA-N,CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2,-5.0097,0.0,1,G1,339.47900000000004,4.275500000000004,102.36700000000006,25.0,3.0,0.0,3.0,8.0,134.0,2.0,0.0,0.0,2.0,29.54,151.17281946928108,2.526296518136546,654.2421416714783,1,7742,training
-B-964,"1,1'-sulfonylbis(2-chloroethane)","InChI=1S/C4H8Cl2O2S/c5-1-3-9(7,8)4-2-6/h1-4H2",LUYAMNYBNTVQJG-UHFFFAOYSA-N,ClCC[S](=O)(=O)CCCl,-1.5031,0.0,1,G1,191.079,0.8788,40.093800000000016,9.0,2.0,0.0,5.0,4.0,56.0,0.0,0.0,0.0,0.0,34.14,65.06600820656931,3.734562819666556,139.95057052383706,1,7742,training
-B-966,thiazolsulfone,"InChI=1S/C9H9N3O2S2/c10-6-1-3-7(4-2-6)16(13,14)8-5-12-9(11)15-8/h1-5H,10H2,(H2,11,12)",KVEZIRCKNOTGKY-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)c2sc(N)nc2,-2.805,0.0,1,G1,255.324,1.1403,62.832600000000006,16.0,6.0,2.0,7.0,2.0,84.0,2.0,0.0,0.0,2.0,99.07,96.653688352731,2.509149455148257,601.9392649922655,1,7742,training
-B-976,cholanthrene,"InChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-8,10,12H,9,11H2",KVFJBIQWENJTDM-UHFFFAOYSA-N,C1Cc2c3ccc4ccccc4c3cc5cccc1c25,-7.8613,0.0056500000000001,2,G3,254.332,5.244800000000003,86.36800000000004,20.0,0.0,0.0,0.0,0.0,94.0,4.0,0.0,1.0,5.0,0.0,117.20044978996656,2.102237440474606,992.7859948151674,1,7742,training
-B-978,tetryl,"InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3",AGUIVNYEYSCPNI-UHFFFAOYSA-N,CN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-3.5889,0.0,1,G1,287.144,1.0391,61.802599999999984,20.0,8.0,0.0,13.0,5.0,106.0,1.0,0.0,0.0,1.0,175.79999999999998,108.1382178143311,3.769454572555376,592.636916840488,1,7742,training
-B-979,aucubin,"InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1",RJWJHRPNHPHBRN-FKVJWERZSA-N,OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O,0.0119,0.0,1,G1,346.33200000000005,-2.8014999999999985,77.02080000000001,24.0,9.0,6.0,9.0,4.0,136.0,0.0,1.0,3.0,3.0,149.07,137.5577793061226,1.7493468910990029,505.1731947398697,1,7742,training
-B-981,"2,4,6-trimethylbenzoic acid","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",FFFIRKXTFQCCKJ-UHFFFAOYSA-N,Cc1cc(C)c(c(C)c1)C(O)=O,-2.3566,0.0,1,G1,164.20399999999998,2.31006,47.61230000000002,12.0,1.0,1.0,2.0,1.0,64.0,1.0,0.0,0.0,1.0,37.3,71.84692742932317,3.3798143363005275,303.6056187059636,1,7742,training
-B-982,"benzoic acid, 2,6-dihydroxy-4-methyl-","InChI=1S/C8H8O4/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,9-10H,1H3,(H,11,12)",YBZAVRDNSPUMFK-UHFFFAOYSA-N,Cc1cc(O)c(C(O)=O)c(O)c1,-2.0496,0.0,1,G1,168.148,1.1044199999999995,41.467900000000014,12.0,3.0,3.0,4.0,1.0,64.0,1.0,0.0,0.0,1.0,77.76,68.70551070492198,3.379814336300526,306.8248996548372,1,7742,training
-B-983,"2,4,6(1h,3h,5h)-pyrimidinetrione, 5-nitro-","InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)",ABICJYZKIYUWEE-UHFFFAOYSA-N,[O-][N+](=O)C1C(=O)NC(=O)NC1=O,-2.2840000000000003,0.0179999999999997,2,G3,173.084,-2.0023,32.46379999999999,12.0,5.0,2.0,8.0,1.0,64.0,0.0,1.0,1.0,1.0,118.41,65.06551260733733,2.878898348986729,264.4179197494528,1,7742,training
-B-986,ecgonine,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8+/m0/s1",PHMBVCPLDPDESM-RLXKETGRSA-N,CN1C2CCC1[C@H]([C@@H](O)C2)C(O)=O,-0.0173,0.0,1,G1,185.223,-0.0854000000000002,46.32260000000002,13.0,3.0,2.0,4.0,1.0,74.0,0.0,2.0,2.0,2.0,60.77,77.15694891058313,2.214593868963392,230.89970385530543,1,7742,training
-B-987,fervenulin,"InChI=1S/C7H7N5O2/c1-11-5-4(8-3-9-10-5)6(13)12(2)7(11)14/h3H,1-2H3",RRTKVYSLIGQWCO-UHFFFAOYSA-N,CN1C(=O)N(C)c2nncnc2C1=O,-1.9849,0.0,1,G1,193.166,-1.5778,47.81500000000001,14.0,7.0,0.0,7.0,0.0,72.0,2.0,0.0,0.0,2.0,82.66999999999999,77.65263252644085,3.190149417965173,611.4867558573088,1,7742,training
-B-989,binapacryl,"InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3",ZRDUSMYWDRPZRM-UHFFFAOYSA-N,CCC(C)c1cc(cc(c1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O,-5.5083,0.0,1,G1,322.31700000000006,3.888100000000004,83.52280000000003,23.0,6.0,0.0,8.0,6.0,124.0,1.0,0.0,0.0,1.0,112.58,132.6072978914324,3.554156210778205,676.7898291174962,1,7742,training
-B-994,lumazine,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",UYEUUXMDVNYCAM-UHFFFAOYSA-N,O=C1NC(=O)c2nccnc2N1,-2.1183,0.0,1,G1,164.124,-0.9936000000000004,40.7794,12.0,4.0,2.0,6.0,0.0,60.0,2.0,0.0,0.0,2.0,91.5,65.31470377510574,3.0939322696636298,526.5493904512041,1,7742,training
-B-997,"azulene, 1,4-dimethyl-7-(1-methylethyl)-","InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3",FWKQNCXZGNBPFD-UHFFFAOYSA-N,CC(C)c1ccc(C)c2ccc(C)c2c1,-5.4752,0.0,1,G1,198.309,4.531640000000004,66.62700000000004,15.0,0.0,0.0,0.0,1.0,78.0,0.0,0.0,2.0,2.0,0.0,92.2922327776796,2.712014364325654,452.0917317613717,1,7742,training
-B-998,monotropitoside,"InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3",VHUNCYDAXJGCLO-UHFFFAOYSA-N,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,-0.7418,0.0,1,G1,446.405,-2.884799999999998,98.80330000000004,31.0,12.0,6.0,12.0,6.0,174.0,1.0,2.0,2.0,3.0,184.6,176.6586390603486,1.6778960743635525,744.3533378081979,1,7742,training
-B-999,1(2h)-isoquinolinone,"InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)",VDBNYAPERZTOOF-UHFFFAOYSA-N,O=C1NC=Cc2ccccc12,-2.4842,0.0,1,G1,145.16099999999997,1.5281,44.56870000000002,11.0,1.0,1.0,2.0,0.0,54.0,2.0,0.0,0.0,2.0,32.86,63.49423773222244,3.0307899009392414,425.2608208761056,1,7742,training
-B-1001,leucopterin,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",SFLOGVVDXPCWGR-UHFFFAOYSA-N,NC1=NC(=O)C2=C(N1)NC(=O)C(=O)N2,-5.1655,0.0,1,G1,195.138,-2.1181000000000005,48.01749999999998,14.0,5.0,4.0,8.0,0.0,72.0,2.0,0.0,0.0,2.0,137.48999999999998,74.81611657216223,3.1145073823856797,663.4469161804845,1,7742,training
-B-1002,atropic acid,"InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)",ONPJWQSDZCGSQM-UHFFFAOYSA-N,OC(=O)C(=C)c1ccccc1,-2.0568,0.0,1,G1,148.161,1.7844,43.11180000000002,11.0,1.0,1.0,2.0,2.0,56.0,1.0,0.0,0.0,1.0,37.3,64.79238228274231,2.9479803431399967,274.87402422213546,1,7742,training
-B-1003,2-amino-1-phenyl-propan-1-ol,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1",DLNKOYKMWOXYQA-IONNQARKSA-N,C[C@H](N)[C@@H](O)c1ccccc1,-0.8786,0.0,1,G1,151.20899999999995,1.0672,45.05120000000002,11.0,2.0,2.0,2.0,2.0,60.0,1.0,0.0,0.0,1.0,46.25,66.66035391189551,2.7679177813074443,208.0625348377129,1,7742,training
-B-1004,alpha-d-glucose,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",WQZGKKKJIJFFOK-DVKNGEFBSA-N,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.4433,0.0,1,G1,180.156,-3.2214000000000005,35.986,12.0,6.0,5.0,6.0,1.0,72.0,0.0,1.0,1.0,1.0,110.38,68.64284443677029,2.634408987061597,146.2188491003481,1,7742,training
-B-1005,"1,3-cyclohexanedione, 5-phenyl-","InChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,8,10,13H,6-7H2/t10-/m1/s1",ZFVDSCASCRHXCP-SNVBAGLBSA-N,OC1=CC(=O)C[C@@H](C1)c2ccccc2,-2.5113,0.0,1,G1,188.22600000000003,2.575000000000001,54.13580000000003,14.0,2.0,1.0,2.0,1.0,72.0,1.0,0.0,1.0,2.0,37.3,82.88137747240292,2.221777160345017,365.1679360709387,1,7742,training
-B-1007,gentisyl alcohol,"InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2",PUZSUVGRVHEUQO-UHFFFAOYSA-N,OCc1cc(O)ccc1O,0.8534,0.0,1,G1,140.13799999999998,0.5900999999999998,35.69440000000001,10.0,3.0,3.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,60.69,58.1790464904816,3.090683646458197,232.29287048965844,1,7742,training
-B-1008,bayer 15080,"InChI=1S/C13H11N3O2/c17-13(10-4-2-1-3-5-10)15-14-11-6-8-12(16-18)9-7-11/h1-9,14H,(H,15,17)",ORLIFVYIUIQGOA-UHFFFAOYSA-N,O=Nc1ccc(NNC(=O)c2ccccc2)cc1,-4.6835,0.0,1,G1,241.25000000000003,2.841400000000001,69.42790000000002,18.0,4.0,2.0,5.0,4.0,90.0,2.0,0.0,0.0,2.0,70.56,103.77955391168294,1.9482522697622489,537.9226316891575,1,7742,training
-B-1009,salinazid,"InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,15H,(H,16,18)/b11-9-",CYKAGXAJJFUETC-LUAWRHEFSA-N,O=C(NN\C=C/1C=CC=CC1=O)c2ccncc2,-3.6835,0.0,1,G1,241.25,0.8950000000000001,66.20890000000001,18.0,4.0,2.0,5.0,3.0,90.0,1.0,0.0,1.0,2.0,71.09,103.88885235307292,1.9135277150001917,544.6146011340021,1,7742,training
-B-1011,"2-butenal, 2-methyl-, (e)-","InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+",ACWQBUSCFPJUPN-HWKANZROSA-N,C\C=C(/C)C=O,-0.527,0.0,1,G1,84.11799999999998,1.1515,25.49499999999999,6.0,1.0,0.0,1.0,1.0,34.0,0.0,0.0,0.0,0.0,17.07,37.67093855327549,3.5040318284625838,72.00763013991067,1,7742,training
-B-1015,"ethanone, 1-(4-hydroxy-3-methoxyphenyl)-","InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",DFYRUELUNQRZTB-UHFFFAOYSA-N,COc1cc(ccc1O)C(C)=O,-1.5216,0.0,1,G1,166.17599999999996,1.6034,44.66330000000002,12.0,3.0,1.0,3.0,2.0,64.0,1.0,0.0,0.0,1.0,46.53,70.59553054443344,3.134300249949544,304.64199945095794,1,7742,training
-B-1016,norvaline,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",SNDPXSYFESPGGJ-SCSAIBSYSA-N,CCC[C@@H](N)C(O)=O,-0.0687,0.0,1,G1,117.14799999999998,0.1983999999999999,30.51919999999999,8.0,2.0,2.0,3.0,3.0,48.0,0.0,0.0,0.0,0.0,63.32,48.49466603466847,3.318087197283996,82.49785513558373,1,7742,training
-B-1017,citraconic acid,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",HNEGQIOMVPPMNR-IHWYPQMZSA-N,C\C(=C\C(O)=O)C(O)=O,0.7795,0.24025,2,G3,130.099,0.1018999999999999,29.02859999999999,9.0,2.0,2.0,4.0,2.0,50.0,0.0,0.0,0.0,0.0,74.6,51.42092815771127,4.169214533734282,167.79680833403847,1,7742,training
-B-1018,"phenol, 2-methyl-5-(1-methylethyl)-","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",RECUKUPTGUEGMW-UHFFFAOYSA-N,CC(C)c1ccc(C)c(O)c1,-2.0798,0.0,1,G1,150.22099999999998,2.824020000000001,46.93280000000003,11.0,1.0,1.0,1.0,1.0,60.0,1.0,0.0,0.0,1.0,20.23,67.6854053292794,3.051645448959173,251.0497317859833,1,7742,training
-B-1019,beta-eucaine,"InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3",ZYHGIAPHLSTGMX-UHFFFAOYSA-N,CC1CC(CC(C)(C)N1)OC(=O)c2ccccc2,-1.922,0.0,1,G1,247.338,2.762500000000001,71.55620000000005,18.0,3.0,1.0,3.0,2.0,98.0,1.0,1.0,1.0,2.0,38.33,108.53498050869592,1.992713838076204,413.76159501340936,1,7742,training
-B-1020,"acetic acid, oxo(phenylamino)-","InChI=1S/C8H7NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)",PQJZHMCWDKOPQG-UHFFFAOYSA-N,OC(=O)C(=O)Nc1ccccc1,-1.3019,0.0,1,G1,165.148,0.7096999999999998,42.70750000000002,12.0,2.0,2.0,4.0,1.0,62.0,1.0,0.0,0.0,1.0,66.39999999999999,68.82842748418176,2.650397773274872,294.4310994682657,1,7742,training
-B-1021,n-benzyl-3-chloropropanamide,"InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)",JPYQFYIEOUVJDU-UHFFFAOYSA-N,ClCCC(=O)NCc1ccccc1,-3.2959,0.0,1,G1,197.665,1.9317,53.62570000000003,13.0,1.0,1.0,3.0,4.0,70.0,1.0,0.0,0.0,1.0,29.1,82.9058220876169,2.310042822879905,260.88707266800486,1,7742,training
-B-1022,"2-butenoic acid, 4-[(aminocarbonyl)amino]-4-oxo-","InChI=1S/C5H6N2O4/c6-5(11)7-3(8)1-2-4(9)10/h1-2H,(H,9,10)(H3,6,7,8,11)",GWGLGTKSTGSWGQ-UHFFFAOYSA-N,NC(=O)NC(=O)C=CC(O)=O,-1.9202,0.0,1,G1,158.11299999999997,-1.1779000000000002,34.5019,11.0,3.0,3.0,6.0,2.0,60.0,0.0,0.0,0.0,0.0,109.49,61.67796938617978,3.8779586826574968,220.52230736518905,1,7742,training
-B-1023,bis(ethylxanthogen),"InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3",FVIGODVHAVLZOO-UHFFFAOYSA-N,CCOC(=S)SSC(=S)OCC,-4.9432,0.0,1,G1,242.412,3.010600000000001,63.63000000000002,12.0,6.0,0.0,6.0,2.0,70.0,0.0,0.0,0.0,0.0,18.46,91.15479469031624,3.402570682630092,141.6270750562502,1,7742,training
-B-1025,trimethyleneoxide,InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2,AHHWIHXENZJRFG-UHFFFAOYSA-N,C1COC1,1.236,0.0,1,G1,58.07999999999999,0.4067,15.436000000000003,4.0,1.0,0.0,1.0,0.0,24.0,0.0,1.0,1.0,1.0,9.23,25.576849332600418,2.0,11.245112497836532,1,7742,training
-B-1027,(z)-2-butenoic acid (isocrotonic acid),"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-",LDHQCZJRKDOVOX-IHWYPQMZSA-N,C\C=C/C(O)=O,1.065,0.0,1,G1,86.08999999999999,0.6471,22.449799999999996,6.0,1.0,1.0,2.0,1.0,34.0,0.0,0.0,0.0,0.0,37.3,36.10023019107489,3.301627871993482,73.61727061434749,1,7742,training
-B-1029,4-aminopyridine,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",NUKYPUAOHBNCPY-UHFFFAOYSA-N,Nc1ccncc1,-0.0529,0.0,1,G1,94.117,0.6638000000000001,28.6494,7.0,2.0,1.0,2.0,0.0,36.0,1.0,0.0,0.0,1.0,38.91,41.99094179745619,3.0214653097240864,136.00750422530467,1,7742,training
-B-1030,2-aminopyridine,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",ICSNLGPSRYBMBD-UHFFFAOYSA-N,Nc1ccccn1,0.9757,0.0253159622499999,2,G3,94.117,0.6638000000000001,28.6494,7.0,2.0,1.0,2.0,0.0,36.0,1.0,0.0,0.0,1.0,38.91,41.9909417974562,3.0214653097240864,136.00750422530467,1,7742,training
-B-1032,suberic acid,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",TYFQFVWCELRYAO-UHFFFAOYSA-N,OC(=O)CCCCCCC(O)=O,-1.1673,0.43635,2,G3,174.196,1.4962000000000002,42.97360000000001,12.0,2.0,2.0,4.0,7.0,70.0,0.0,0.0,0.0,0.0,74.6,71.20535753308538,3.0073056362946597,135.1368500605771,1,7742,training
-B-1035,"2,4-hexadienedioic acid,","InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-",TXXHDPDFNKHHGW-CCAGOZQPSA-N,OC(=O)\C=C/C=C\C(O)=O,-2.8516,0.0,1,G1,142.11,0.2680000000000002,33.551599999999986,10.0,2.0,2.0,4.0,3.0,54.0,0.0,0.0,0.0,0.0,74.6,57.09626723992363,3.730805714767907,167.9244971645878,1,7742,training
-B-1037,2-bromo-2-methylpropane,"InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3",RKSOPLXZQNSWAS-UHFFFAOYSA-N,CC(C)(C)Br,-2.3586,0.0,1,G1,137.01999999999998,2.1798,28.67999999999999,5.0,0.0,0.0,1.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,41.70162497666073,3.0237157840738176,19.11941547876375,1,7742,training
-B-1038,borneol,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3",DTGKSKDOIYIVQL-UHFFFAOYSA-N,CC1(C)C2CCC1(C)C(O)C2,-2.3202,0.2149000000000001,2,G3,154.253,2.1935,45.23580000000002,11.0,1.0,1.0,1.0,0.0,64.0,0.0,2.0,2.0,2.0,20.23,68.80630150253657,2.396254979141823,185.3117986128446,1,7742,training
-B-1041,tetranitromethane,"InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13",NYTOUQBROMCLBJ-UHFFFAOYSA-N,[O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O,-2.3381,0.0,1,G1,196.031,-1.2954999999999997,30.708600000000008,13.0,8.0,0.0,12.0,4.0,72.0,0.0,0.0,0.0,0.0,172.56,67.35115391782874,5.601028023813307,231.00937706801835,1,7742,training
-B-1043,"2,4,6(1h,3h,5h)-pyrimidinetrione, 5-ethyl-5-(1-p","InChI=1S/C11H17N3O3/c1-2-11(14-6-4-3-5-7-14)8(15)12-10(17)13-9(11)16/h2-7H2,1H3,(H2,12,13,15,16,17)",ZFVLHMJCLWOOOY-UHFFFAOYSA-N,CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O,-2.1562,0.0,1,G1,239.275,-0.0129000000000002,60.12740000000003,17.0,4.0,2.0,6.0,2.0,94.0,0.0,2.0,2.0,2.0,78.51,99.72113420228796,2.300555877244798,340.97315667806623,1,7742,training
-B-1046,raffinose,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,-0.3962,0.0,1,G1,504.4380000000001,-7.571399999999989,101.2748,34.0,16.0,11.0,16.0,8.0,200.0,0.0,3.0,3.0,3.0,268.67999999999995,192.23007093367468,1.6897643338729131,653.442936810205,1,7742,training
-B-1047,tripropyl phosphate,"InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3",RXPQRKFMDQNODS-UHFFFAOYSA-N,CCCO[P](=O)(OCCC)OCCC,-1.5412,0.0,1,G1,224.23699999999997,3.3743000000000025,56.33550000000005,14.0,4.0,0.0,5.0,9.0,86.0,0.0,0.0,0.0,0.0,44.760000000000005,86.54903430599812,3.965945885084293,143.6655643937011,1,7742,training
-B-1049,1-chloro-2-methylpropene,"InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3",KWISWUFGPUHDRY-UHFFFAOYSA-N,CC(C)=CCl,-1.9569,0.0,1,G1,90.553,2.1489000000000003,25.28399999999999,5.0,0.0,0.0,1.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,37.44774056571679,3.1431973062780685,41.60964047443681,1,7742,training
-B-1050,methallyl alcohol,"InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3",BYDRTKVGBRTTIT-UHFFFAOYSA-N,CC(=C)CO,0.4298,0.0,1,G1,72.107,0.5548,21.899799999999995,5.0,1.0,1.0,1.0,1.0,30.0,0.0,0.0,0.0,0.0,20.23,31.93870809103113,2.847378923087672,38.912609383243264,1,7742,training
-B-1051,2-butanethiol,"InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3",LOCHFZBWPCLPAN-UHFFFAOYSA-N,CCC(C)S,-1.8346,0.0,1,G1,90.191,1.7147,28.738999999999987,5.0,1.0,1.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,38.9891440344211,2.5395388613593908,17.609640474436812,1,7742,training
-B-1052,"2,3-dimethyl-1,3-butadiene","InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3",SDJHPPZKZZWAKF-UHFFFAOYSA-N,CC(=C)C(C)=C,-2.4014,0.0,1,G1,82.146,2.1386000000000003,29.627999999999982,6.0,0.0,0.0,0.0,1.0,34.0,0.0,0.0,0.0,0.0,0.0,39.18475553544408,3.5677034550432034,66.03910001730776,1,7742,training
-B-1054,acetoin,"InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3",ROWKJAVDOGWPAT-UHFFFAOYSA-N,CC(O)C(C)=O,1.055,0.0,1,G1,88.106,-0.0438,22.361799999999995,6.0,2.0,1.0,2.0,1.0,36.0,0.0,0.0,0.0,0.0,37.3,36.78983322325915,3.2575861612334887,56.568425030288566,1,7742,training
-B-1057,"benzeneacetic acid, .alpha.-hydroxy-.alpha.-meth","InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)",NWCHELUCVWSRRS-UHFFFAOYSA-N,CC(O)(C(O)=O)c1ccccc1,-0.8949,0.0,1,G1,166.176,0.9787,43.64860000000002,12.0,2.0,2.0,3.0,2.0,64.0,1.0,0.0,0.0,1.0,57.53,70.27621906712257,3.0600131896297444,277.0849389236156,1,7742,training
-B-1060,methyl malonic acid,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",ZIYVHBGGAOATLY-UHFFFAOYSA-N,CC(C(O)=O)C(O)=O,0.7597,0.0,1,G1,118.08799999999998,-0.2082999999999999,24.435599999999997,8.0,2.0,2.0,4.0,2.0,46.0,0.0,0.0,0.0,0.0,74.6,45.74558907549892,3.827495625290436,103.20671786825557,1,7742,training
-B-1061,dl-valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)",KZSNJWFQEVHDMF-UHFFFAOYSA-N,CC(C)C(N)C(O)=O,-0.1971,0.0737282260447095,3,G5,117.14799999999998,0.0543,30.44919999999999,8.0,2.0,2.0,3.0,2.0,48.0,0.0,0.0,0.0,0.0,63.32,48.49466603466847,3.637682547839839,90.42945954287092,1,7742,training
-B-1065,fluorescein,"InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H",GNBHRKFJIUUOQI-UHFFFAOYSA-N,Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1,-3.8226,0.7463,2,G2,332.31100000000004,3.6658000000000026,88.0271,25.0,5.0,2.0,5.0,0.0,122.0,3.0,0.0,2.0,5.0,75.99000000000001,142.24089351680936,1.9124059346588247,1002.2022048152164,1,7742,training
-B-1066,"6-formyl-2,3-dimethoxybenzoic acid","InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13)",HVXXOIGTXJOVON-UHFFFAOYSA-N,COc1ccc(C=O)c(C(O)=O)c1OC,-1.9247,0.0,1,G1,210.185,1.2145,51.892800000000015,15.0,4.0,1.0,5.0,4.0,80.0,1.0,0.0,0.0,1.0,72.83,86.2355399883807,3.508120619291252,397.0443757648231,1,7742,training
-B-1067,dioxypyramidon,"InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3",IRTZMJWVZQYURE-UHFFFAOYSA-N,CN(C)C(=O)C(=O)N(N(C)C(C)=O)c1ccccc1,-0.5345,0.0,1,G1,263.297,0.5010999999999997,71.06600000000005,19.0,3.0,0.0,6.0,1.0,102.0,1.0,0.0,0.0,1.0,60.93000000000001,111.72020125124963,3.174545745222108,485.1666259699996,1,7742,training
-B-1069,"8-quinolinol, 5,7-dibromo-","InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",ZDASUJMDVPTNTF-UHFFFAOYSA-N,Oc1c(Br)cc(Br)c2cccnc12,-4.1938,0.0,1,G1,302.95300000000003,3.4654000000000007,58.80780000000001,13.0,2.0,1.0,4.0,0.0,66.0,2.0,0.0,0.0,2.0,33.120000000000005,91.8620445956574,2.9668729339241464,470.3665095200525,1,7742,training
-B-1071,"1,6-naphthalenedisulfonic acid","InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)",HEWDOWUUTBCVJP-UHFFFAOYSA-N,O[S](=O)(=O)c1ccc2c(cccc2[S](O)(=O)=O)c1,0.5402,0.0,1,G1,288.302,1.3332000000000002,63.57720000000002,18.0,4.0,2.0,8.0,2.0,96.0,2.0,0.0,0.0,2.0,108.73999999999998,103.37033967131342,2.84556310002879,820.5667690519531,1,7742,training
-B-1072,propranolol,"InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3",AQHHHDLHHXJYJD-UHFFFAOYSA-N,CC(C)NCC(O)COc1cccc2ccccc12,-3.6202,0.2117923721215872,3,G5,259.34900000000005,2.577500000000001,78.58850000000005,19.0,3.0,2.0,3.0,6.0,102.0,2.0,0.0,0.0,2.0,41.49,113.76036150292278,1.977941782307114,519.6427894422642,1,7742,training
-B-1073,tryptazan,"InChI=1S/C10H11N3O2/c11-7(10(14)15)5-9-6-3-1-2-4-8(6)12-13-9/h1-4,7H,5,11H2,(H,12,13)(H,14,15)",IFEKQNAXDMZERW-UHFFFAOYSA-N,NC(Cc1[nH]nc2ccccc12)C(O)=O,-1.4091,0.0,1,G1,205.217,0.5172999999999994,55.40890000000001,15.0,3.0,3.0,5.0,3.0,78.0,2.0,0.0,0.0,2.0,92.0,85.90080251404004,2.323487371389896,492.1280872682805,1,7742,training
-B-1076,allaric acid,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4+",DSLZVSRJTYRBFB-GNSDDBTRSA-N,O[C@H]([C@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O,-0.3225,0.0,1,G1,210.138,-3.4008,39.29879999999999,14.0,6.0,6.0,8.0,5.0,82.0,0.0,0.0,0.0,0.0,155.52,77.6524083130762,4.4503778597717565,201.87139393909504,1,7742,training
-B-1077,sodium gluconate,"InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1",UPMFZISCCZSDND-UHFFFAOYSA-M,[Na+].OCC(O)C(O)C(O)C(O)C([O-])=O,0.4321,0.0,1,G1,218.137,-7.823799999999995,36.12,14.0,7.0,5.0,8.0,5.0,78.0,0.0,0.0,0.0,0.0,141.28,101.9042858357444,0.0,175.56295496093253,1,7742,training
-B-1078,cupric gluconate,"InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1",OCUCCJIRFHNWBP-IYEMJOQQSA-L,[Cu++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O,-0.1798,0.0,1,G1,453.8400000000002,-9.6581,72.24000000000002,27.0,14.0,10.0,15.0,10.0,165.0,0.0,0.0,0.0,0.0,282.55999999999995,162.20891493838192,-4.114285611122452e-07,384.9019346626658,1,7742,training
-B-1079,thiophene-2-carboxylic acid,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",QERYCTSHXKAMIS-UHFFFAOYSA-N,OC(=O)c1sccc1,-1.2327,0.0,1,G1,128.152,1.4463,31.2783,8.0,2.0,1.0,3.0,1.0,42.0,1.0,0.0,0.0,1.0,37.3,50.39246435654484,2.9283752374267684,178.3185566594942,1,7742,training
-B-1080,1-methyl-2-isopropylbenzene,"InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3",WWRCMNKATXZARA-UHFFFAOYSA-N,CC(C)c1ccccc1C,-3.7606,0.0,1,G1,134.22199999999995,3.118420000000002,45.26800000000003,10.0,0.0,0.0,0.0,1.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708339,3.031327898581972,211.03322454352,1,7742,training
-B-1081,"ethanedione, bis(2-hydroxy-5-nitrophenyl)-","InChI=1S/C14H8N2O8/c17-11-3-1-7(15(21)22)5-9(11)13(19)14(20)10-6-8(16(23)24)2-4-12(10)18/h1-6,17-18H",MLHGVVVOOIXMQL-UHFFFAOYSA-N,Oc1ccc(cc1C(=O)C(=O)c2cc(ccc2O)[N+]([O-])=O)[N+]([O-])=O,-3.5214,0.0,1,G1,332.2240000000001,1.9798000000000004,78.1834,24.0,8.0,2.0,10.0,5.0,122.0,2.0,0.0,0.0,2.0,160.88,132.43584470383334,2.493645208779581,816.8383344942785,1,7742,training
-B-1082,"ethanone, 1-(2,3,4-trihydroxyphenyl)-","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3",XIROXSOOOAZHLL-UHFFFAOYSA-N,CC(=O)c1ccc(O)c(O)c1O,-2.0216,0.0,1,G1,168.14799999999997,1.006,41.44090000000002,12.0,4.0,3.0,4.0,1.0,64.0,1.0,0.0,0.0,1.0,77.76,68.70551070492198,3.361225110466304,330.0748996548373,1,7742,training
-B-1083,trimellitic acid,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",ARCGXLSVLAOJQL-UHFFFAOYSA-N,OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O,-1.0003,0.30015,2,G3,210.141,0.7811999999999999,47.3199,15.0,3.0,3.0,6.0,3.0,78.0,1.0,0.0,0.0,1.0,111.9,83.39349701940613,3.3963489782409875,447.9158332869801,1,7742,training
-B-1084,"3,4-dinitrobenzoic acid","InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)",OMVRRHJJQILIJX-UHFFFAOYSA-N,OC(=O)c1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O,-1.5005,0.0,1,G1,212.117,1.2011999999999998,46.7101,15.0,5.0,1.0,8.0,3.0,78.0,1.0,0.0,0.0,1.0,123.58,82.05805253113294,3.3963489782409875,454.7936738455577,1,7742,training
-B-1087,anthranol,"InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H",AUKRYONWZHRJRE-UHFFFAOYSA-N,Oc1c2ccccc2cc3ccccc13,-4.7329,0.0,1,G1,194.233,3.6986000000000017,63.11880000000003,15.0,1.0,1.0,1.0,0.0,72.0,3.0,0.0,0.0,3.0,20.23,87.5889659351634,2.5979683595627105,586.9571121386949,1,7742,training
-B-1088,"1,1-diphenylethylene","InChI=1S/C14H12/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H2",ZMYIIHDQURVDRB-UHFFFAOYSA-N,C=C(c1ccccc1)c2ccccc2,-4.4363,0.0,1,G1,180.25,3.7481000000000018,61.02000000000004,14.0,0.0,0.0,0.0,2.0,68.0,2.0,0.0,0.0,2.0,0.0,84.52877852216996,2.348637604509715,370.8060028423248,1,7742,training
-B-1091,"2h-1-benzopyran-2-one, 7-methoxy-","InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",LIIALPBMIOVAHH-UHFFFAOYSA-N,COc1ccc2C=CC(=O)Oc2c1,-3.1221,0.0,1,G1,176.17099999999996,1.8016,49.03600000000002,13.0,3.0,0.0,3.0,1.0,66.0,2.0,0.0,0.0,2.0,39.44,74.55789391918846,2.746434018430034,484.7389947562,1,7742,training
-B-1092,"1,2-propanediol, 3-(2-methoxyphenoxy)-, 1-carbam","InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)",GNXFOGHNGIVQEH-UHFFFAOYSA-N,COc1ccccc1OCC(O)COC(N)=O,-1.5251,0.2700499999999999,2,G3,241.24299999999997,0.5302000000000002,60.03120000000003,17.0,5.0,2.0,6.0,6.0,94.0,1.0,0.0,0.0,1.0,91.01,98.89239592925314,2.410758340400568,368.6343524510428,1,7742,training
-B-1093,"benzoic acid, sodium salt","InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1",WXMKPNITSTVMEF-UHFFFAOYSA-M,[Na+].[O-]C(=O)c1ccccc1,0.5864,0.0,1,G1,144.105,-2.945899999999998,30.772499999999997,10.0,2.0,0.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,40.13,81.1655007088453,8.099998872750162e-07,208.1059085401538,1,7742,training
-B-1094,c.i. basic orange 2,"InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H",MCTQNEBFZMBRSQ-UHFFFAOYSA-N,[H+].[Cl-].Nc1ccc(N=Nc2ccccc2)c(N)c1,-4.0947,0.0,1,G1,248.717,0.3829000000000001,66.99680000000001,17.0,4.0,2.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,76.75999999999999,107.25294818612048,1.4449996808250724e-06,516.7407894086176,1,7742,training
-B-1095,"2,4-d, ethyl ester","InChI=1S/C10H10Cl2O3/c1-2-14-10(13)6-15-9-4-3-7(11)5-8(9)12/h3-5H,2,6H2,1H3",JSLBZIVMVVHMDJ-UHFFFAOYSA-N,CCOC(=O)COc1ccc(Cl)cc1Cl,-3.3503,0.0,1,G1,249.093,2.9353000000000016,58.590000000000025,15.0,3.0,0.0,5.0,4.0,82.0,1.0,0.0,0.0,1.0,35.53,97.88631658990424,2.5396182727640744,352.5207793847902,1,7742,training
-B-1096,"1,3-benzenediol, 4-pentyl-","InChI=1S/C11H16O2/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/h6-8,12-13H,2-5H2,1H3",PJHYOCWMKYASAB-UHFFFAOYSA-N,CCCCCc1ccc(O)cc1O,-1.9548,0.0,1,G1,180.247,2.830500000000002,53.00060000000004,13.0,2.0,2.0,2.0,4.0,72.0,1.0,0.0,0.0,1.0,40.46,78.84458119587202,2.561779868632507,268.7928308075413,1,7742,training
-B-1097,isovaleryl diethylamide,"InChI=1S/C9H19NO/c1-5-10(6-2)9(11)7-8(3)4/h8H,5-7H2,1-4H3",QZMQDHNCNUGQSO-UHFFFAOYSA-N,CCN(CC)C(=O)CC(C)C,-0.5946,0.0,1,G1,157.25699999999998,1.9009,47.38300000000002,11.0,1.0,0.0,2.0,4.0,66.0,0.0,0.0,0.0,0.0,20.31,69.58014371324954,3.791570847424172,116.73114066028502,1,7742,training
-B-1100,"n,n-dimethylthiourea","InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)",VLCDUOXHFNUCKK-UHFFFAOYSA-N,CNC(=S)NC,0.9823,0.0,1,G1,104.178,-0.2899000000000002,30.7174,6.0,1.0,2.0,3.0,0.0,36.0,0.0,0.0,0.0,0.0,24.06,42.92763987104372,2.9881608821342693,46.75488750216347,1,7742,training
-B-1101,"1,1-dimethoxyethane","InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3",SPEUIVXLLWOEMJ-UHFFFAOYSA-N,COC(C)OC,1.0452,0.0,1,G1,90.122,0.6252,23.47999999999999,6.0,2.0,0.0,2.0,2.0,38.0,0.0,0.0,0.0,0.0,18.46,38.061167830033135,2.7541847860376616,24.72905595320056,1,7742,training
-B-1102,butyl malonic acid,"InChI=1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)",MCRZWYDXIGCFKO-UHFFFAOYSA-N,CCCCC(C(O)=O)C(O)=O,0.4369,0.0,1,G1,160.16899999999998,0.962,38.28659999999999,11.0,2.0,2.0,4.0,5.0,64.0,0.0,0.0,0.0,0.0,74.6,64.84041541868874,3.9029770084530906,138.51956340253025,1,7742,training
-B-1103,m-cymene,"InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3",XCYJPXQACVEIOS-UHFFFAOYSA-N,CC(C)c1cccc(C)c1,-3.4994,0.0,1,G1,134.22199999999998,3.1184200000000013,45.26800000000003,10.0,0.0,0.0,0.0,1.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708338,2.955063748648017,211.03322454352,1,7742,training
-B-1104,2-chloro-4-methyl-6-(dimethylamino)pyrimidine,"InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3",HJIUPFPIEBPYIE-UHFFFAOYSA-N,CN(C)c1cc(C)nc(Cl)n1,-1.2615,0.0,1,G1,171.63099999999997,1.50442,46.106000000000016,11.0,3.0,0.0,4.0,1.0,60.0,1.0,0.0,0.0,1.0,29.020000000000003,71.02862532166483,3.083430511392605,239.61264077829023,1,7742,training
-B-1105,digallic acid,"InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)",COVFEVWNJUOYRL-UHFFFAOYSA-N,OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,-2.8092,0.0096,2,G3,322.225,1.1319999999999997,73.1258,23.0,8.0,6.0,9.0,3.0,120.0,2.0,0.0,0.0,2.0,164.75,127.42037349712471,2.390995742087407,787.1306201236207,1,7742,training
-B-1106,4-ethylpyridine,"InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3",VJXRKZJMGVSXPX-UHFFFAOYSA-N,CCc1ccncc1,-0.0006,0.4138,2,G3,107.15599999999998,1.644,33.614999999999995,8.0,1.0,0.0,1.0,1.0,42.0,1.0,0.0,0.0,1.0,12.89,49.380935329236685,2.8320858350070908,145.73281445033504,1,7742,training
-B-1109,"l-tyrosine, n-methyl-","InChI=1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1",AXDLCFOOGCNDST-VIFPVBQESA-N,CN[C@@H](Cc1ccc(O)cc1)C(O)=O,-2.1325,0.0,1,G1,195.218,0.6072999999999997,52.29430000000003,14.0,3.0,3.0,4.0,4.0,76.0,1.0,0.0,0.0,1.0,69.56,82.19102336512725,2.6716306900583486,307.6480789080516,1,7742,training
-B-1110,bis(2-chloroethyl)ethylamine,"InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3",UQZPGHOJMQTOHB-UHFFFAOYSA-N,CCN(CCCl)CCCl,-3.0265,0.0,1,G1,170.083,1.7858999999999998,43.55400000000002,9.0,1.0,0.0,3.0,5.0,56.0,0.0,0.0,0.0,0.0,3.24,66.9303277237793,3.175341082395833,53.01955000865388,1,7742,training
-B-1111,butyl cinnamate,"InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+",OHHIVLJVBNCSHV-MDZDMXLPSA-N,CCCCOC(=O)/C=C/c1ccccc1,-1.6112,0.0,1,G1,204.269,3.0431000000000017,61.34300000000004,15.0,2.0,0.0,2.0,5.0,80.0,1.0,0.0,0.0,1.0,26.3,90.57146221763963,2.344827166745183,314.5676547509674,1,7742,training
-B-1112,benzyl methyl ether,"InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3",GQKZBCPTCWJTAS-UHFFFAOYSA-N,COCc1ccccc1,-1.6098,0.0,1,G1,122.16699999999996,1.833,37.15500000000001,9.0,1.0,0.0,1.0,2.0,48.0,1.0,0.0,0.0,1.0,9.23,55.274832577797056,2.61489994009295,157.4784207656209,1,7742,training
-B-1113,c.i. disperse black 3,"InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3",BVRIUXYMUSKBHG-UHFFFAOYSA-N,CN(C)c1ccc(cc1)N=Nc2ccc(N)cc2,-4.593999999999999,0.0,1,G1,240.31,3.750200000000002,75.79940000000002,18.0,4.0,1.0,4.0,3.0,92.0,2.0,0.0,0.0,2.0,53.98,106.7648837660594,2.1096551630526696,526.7253791161851,1,7742,training
-B-1114,"2-propenoic acid, 3-(2-furanyl)-","InChI=1S/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+",ZCJLOOJRNPHKAV-ONEGZZNKSA-N,OC(=O)/C=C/c1occc1,-1.8392,0.0,1,G1,138.122,1.3774,35.37780000000001,10.0,2.0,1.0,3.0,2.0,52.0,1.0,0.0,0.0,1.0,50.44,57.586711546819146,2.637337779014288,233.36371489517828,1,7742,training
-B-1115,ethyl valerate,"InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3",ICMAFTSLXCXHRK-UHFFFAOYSA-N,CCCCC(=O)OCC,-1.7706,0.2309999326599228,3,G5,130.18699999999998,1.7397,36.158,9.0,2.0,0.0,2.0,4.0,54.0,0.0,0.0,0.0,0.0,26.3,56.20397104375984,3.0613168393721577,78.98533616859814,1,7742,training
-B-1117,2-methylpropyl propanoate,"InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3",FZXRXKLUIMKDEL-UHFFFAOYSA-N,CCC(=O)OCC(C)C,-1.8841,0.0,1,G1,130.18699999999998,1.5956,36.088,9.0,2.0,0.0,2.0,3.0,54.0,0.0,0.0,0.0,0.0,26.3,56.20397104375983,3.168818865415548,86.91694057588533,1,7742,training
-B-1118,"cyclopropane, methoxy-","InChI=1S/C4H8O/c1-5-4-2-3-4/h4H,2-3H2,1H3",ZUVAACFIEPYYOP-UHFFFAOYSA-N,COC1CC1,-0.1176,0.0,1,G1,72.10700000000001,0.7952,20.030999999999995,5.0,1.0,0.0,1.0,1.0,30.0,0.0,1.0,1.0,1.0,9.23,31.941791446997023,1.9989394851788975,30.62919048309069,1,7742,training
-B-1120,2-bromoethanol,"InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2",LDLCZOVUSADOIV-UHFFFAOYSA-N,OCCBr,0.9032,0.0,1,G1,124.965,0.3736,20.8798,4.0,1.0,1.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,20.23,33.76597450006353,1.9747448713915892,8.0,1,7742,training
-B-1121,ethyl methyl ether,"InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3",XOBKSJJDNFUZPF-UHFFFAOYSA-N,CCOC,-0.0799,0.0,1,G1,60.096,0.6527000000000001,17.55,4.0,1.0,0.0,1.0,1.0,26.0,0.0,0.0,0.0,0.0,9.23,26.582680486129647,1.9747448713915892,5.245112497836532,1,7742,training
-B-1123,"2,2,4-trimethylpentane","InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",NHTMVDHEPJAVLT-UHFFFAOYSA-N,CC(C)CC(C)(C)C,-4.6704,0.0378000000000002,2,G3,114.232,3.0786000000000016,38.91,8.0,0.0,0.0,0.0,1.0,50.0,0.0,0.0,0.0,0.0,0.0,53.29384582860579,3.388924101358251,54.92878689342032,1,7742,training
-B-1124,t-butyl acetate,"InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3",WMOVHXAZOJBABW-UHFFFAOYSA-N,CC(=O)OC(C)(C)C,-1.1443,0.0,1,G1,116.16,1.348,31.518999999999984,8.0,2.0,0.0,2.0,0.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936323,3.5512529243669317,89.19188266301451,1,7742,training
-B-1128,"1,1-dichlorobutane","InChI=1S/C4H8Cl2/c1-2-3-4(5)6/h4H,2-3H2,1H3",SEQRDAAUNCRFIT-UHFFFAOYSA-N,CCCC(Cl)Cl,-2.4036,0.0,1,G1,127.014,2.590200000000001,30.401999999999987,6.0,0.0,0.0,2.0,2.0,38.0,0.0,0.0,0.0,0.0,0.0,48.44060982478272,2.6272148478988635,26.72905595320056,1,7742,training
-B-1130,"butanoic acid, 3-amino-","InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",OQEBBZSWEGYTPG-UHFFFAOYSA-N,CC(N)CC(O)=O,0.9867,0.04665,2,G3,103.12099999999998,-0.1917,25.9022,7.0,2.0,2.0,3.0,2.0,42.0,0.0,0.0,0.0,0.0,63.32,42.12972392027186,3.126006652390634,70.09004635215048,1,7742,training
-B-1131,acetoacetic acid,"InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)",WDJHALXBUFZDSR-UHFFFAOYSA-N,CC(=O)CC(O)=O,0.991,0.0,1,G1,102.08899999999998,0.0500999999999999,22.933799999999994,7.0,2.0,1.0,3.0,2.0,40.0,0.0,0.0,0.0,0.0,54.37,40.951355323302906,3.318019590380522,83.10802962390817,1,7742,training
-B-1132,thioimidodicarbonic diamide,"InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",JIRRNZWTWJGJCT-UHFFFAOYSA-N,NC(=S)NC(N)=S,-1.6996,0.0,1,G1,135.217,-0.9368,36.70649999999999,7.0,2.0,3.0,5.0,0.0,40.0,0.0,0.0,0.0,0.0,64.07,52.051397214269386,3.318019590380522,87.10802962390817,1,7742,training
-B-1134,chlorocyclohexane,"InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2",UNFUYWDGSFDHCW-UHFFFAOYSA-N,ClC1CCCCC1,-2.3752,0.0,1,G1,118.607,2.557900000000001,32.725999999999985,7.0,0.0,0.0,1.0,0.0,42.0,0.0,1.0,1.0,1.0,0.0,49.86139667316504,2.1229179499593664,46.14170945007629,1,7742,training
-B-1135,"hexanedioic acid, 2-amino-","InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)",OYIFNHCXNCRBQI-UHFFFAOYSA-N,NC(CCCC(O)=O)C(O)=O,-1.8648,0.0,1,G1,161.15699999999998,-0.3468000000000003,37.09799999999999,11.0,3.0,3.0,5.0,5.0,64.0,0.0,0.0,0.0,0.0,100.62,63.81536400130485,3.3876453290370208,156.66127285260657,1,7742,training
-B-1136,isobutyl formate,"InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3",AVMSWPWPYJVYKY-UHFFFAOYSA-N,CC(C)COC=O,-1.0006,0.0,1,G1,102.13299999999998,0.8154,26.853999999999985,7.0,2.0,0.0,2.0,3.0,42.0,0.0,0.0,0.0,0.0,26.3,43.47408681496663,2.8099823316091586,50.041843979966416,1,7742,training
-B-1137,n-butyl iodide,"InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3",KMGBZBJJOKUPIA-UHFFFAOYSA-N,CCCCI,-2.9587,0.0,1,G1,184.02,2.2215,33.794999999999995,5.0,0.0,0.0,1.0,2.0,32.0,0.0,0.0,0.0,0.0,0.0,47.09591549206301,2.19060968716425,11.119415478763749,1,7742,training
-B-1140,cyclopentadiene,"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2",ZSWFCLXCOIISFI-UHFFFAOYSA-N,C1C=CC=C1,-1.565,0.0,1,G1,66.103,1.5025,22.89699999999999,5.0,0.0,0.0,0.0,0.0,26.0,0.0,0.0,1.0,1.0,0.0,31.813982267518234,2.609648108945015,58.10749561002055,1,7742,training
-B-1141,"ethanesulfonic acid, 2-[(aminoiminomethyl)amino]","InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)",JKLRIMRKZBSSED-UHFFFAOYSA-N,NC(N)=NCC[S](O)(=O)=O,-0.6321,0.0,1,G1,167.19,-1.8523999999999996,37.09240000000001,10.0,3.0,3.0,7.0,3.0,60.0,0.0,0.0,0.0,0.0,118.77,58.67287514654894,3.692478072416992,215.14742793111944,1,7742,training
-B-1142,isobutyl nitrate,"InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3",LNNXFUZKZLXPOF-UHFFFAOYSA-N,CC(C)CO[N+]([O-])=O,-1.9521,0.0,1,G1,119.12,0.8507,27.78439999999999,8.0,3.0,0.0,4.0,3.0,48.0,0.0,0.0,0.0,0.0,52.37,47.55463682250403,3.0500782919131915,81.35260810785708,1,7742,training
-B-1143,1-chloropentane,"InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3",SQCZQTSHSZLZIQ-UHFFFAOYSA-N,CCCCCCl,-2.7324,0.0,1,G1,106.596,2.415400000000001,30.244999999999987,6.0,0.0,0.0,1.0,3.0,38.0,0.0,0.0,0.0,0.0,0.0,44.502285712297656,2.3390923149762908,15.900134529890124,1,7742,training
-B-1144,barium acetate,"InChI=1S/2C2H4O2.Ba/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",ITHZDDVSAWDQPZ-UHFFFAOYSA-L,[Ba++].CC([O-])=O.CC([O-])=O,0.1948,0.0,1,G1,255.416,-2.8683999999999994,27.115999999999996,9.0,4.0,0.0,5.0,0.0,48.0,0.0,0.0,0.0,0.0,80.25999999999999,93.32756078735108,-7.199999951999999e-08,70.56842503028855,1,7742,training
-B-1145,n-methyl butylcarbamate,"InChI=1S/C6H13NO2/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)",OLCIOXGQTLVZQT-UHFFFAOYSA-N,CC(C)CCOC(N)=O,-1.4403,0.0,1,G1,131.175,1.1278,34.99039999999999,9.0,2.0,1.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,52.32,55.17891962637594,3.006105030052141,91.05865002596164,1,7742,training
-B-1146,"1-butanol, 3-methyl-, nitrate","InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3",NTHGIYFSMNNHSC-UHFFFAOYSA-N,CC(C)CCO[N+]([O-])=O,-2.4809,0.0,1,G1,133.147,1.2408,32.40139999999999,9.0,3.0,0.0,4.0,4.0,54.0,0.0,0.0,0.0,0.0,52.37,53.91957893690064,3.006105030052141,92.20389705368828,1,7742,training
-B-1147,strontium acetate,"InChI=1S/2C2H4O2.Sr/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",RXSHXLOMRZJCLB-UHFFFAOYSA-L,[Sr++].CC([O-])=O.CC([O-])=O,0.1446,0.0,1,G1,205.708,-2.8683999999999994,27.115999999999996,9.0,4.0,0.0,5.0,0.0,48.0,0.0,0.0,0.0,0.0,80.25999999999999,90.1394160138204,-7.199999951999999e-08,70.56842503028855,1,7742,training
-B-1150,pentanedinitrile,InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2,ZTOMUSMDRMJOTH-UHFFFAOYSA-N,N#CCCCC#N,1.0263,0.0,1,G1,94.117,1.20386,25.07699999999999,7.0,2.0,0.0,2.0,2.0,36.0,0.0,0.0,0.0,0.0,47.58,42.984178848353416,2.7683855790457867,90.2290118395681,1,7742,training
-B-1151,n-hexadecane,"InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",DCAYPVUWAIABOU-UHFFFAOYSA-N,CCCCCCCCCCCCCCCC,-8.4007,0.0,1,G1,226.44799999999992,6.487600000000007,75.98600000000008,16.0,0.0,0.0,0.0,13.0,98.0,0.0,0.0,0.0,0.0,0.0,104.2133827437787,2.828262412638549,92.6059378176129,1,7742,training
-B-1152,n1-(4-so2nh2-ph)sulfanilamide,"InChI=1S/C12H13N3O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",GCQZFVAHUZIDRP-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O,-2.7592,0.0,1,G1,327.38700000000006,0.7170000000000003,79.47810000000001,21.0,5.0,3.0,9.0,4.0,112.0,2.0,0.0,0.0,2.0,132.35,122.23969268802465,2.2670283397663438,842.3804816155572,1,7742,training
-B-1153,"2-hydroxypropanoic acid, methyl ester","InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3",LPEKGGXMPWTOCB-UHFFFAOYSA-N,COC(=O)C(C)O,0.9825,0.0,1,G1,104.105,-0.4598000000000001,23.696799999999996,7.0,3.0,1.0,3.0,1.0,42.0,0.0,0.0,0.0,0.0,46.53,41.90337845276602,3.3530759537985286,67.33515884998701,1,7742,training
-B-1154,alpha-methylene butyrolactone,InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2,GSLDEZOOOSBFGP-UHFFFAOYSA-N,C=C1CCOC1=O,0.1844,0.0,1,G1,98.10099999999998,0.4895,24.715999999999998,7.0,2.0,0.0,2.0,0.0,38.0,0.0,1.0,1.0,1.0,26.3,41.778652629253145,2.6513102204228143,101.24856184822198,1,7742,training
-B-1156,ethyl biscoumacetate,"InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3",SEGSDVUVOWIWFX-UHFFFAOYSA-N,CCOC(=O)C(C1=C(O)Oc2ccccc2C1=O)C3=C(O)Oc4ccccc4C3=O,-3.4264,0.0,1,G1,408.36200000000014,3.005600000000002,106.77360000000002,30.0,8.0,2.0,8.0,4.0,152.0,4.0,0.0,0.0,4.0,127.18,168.10780752866611,2.0897954140740493,1296.934232507448,1,7742,training
-B-1157,o-thymotic acid,"InChI=1S/C11H14O3/c1-6(2)8-5-4-7(3)9(10(8)12)11(13)14/h4-6,12H,1-3H3,(H,13,14)",FNWNGQGTFICQJU-UHFFFAOYSA-N,CC(C)c1ccc(C)c(C(O)=O)c1O,-3.2883,0.0,1,G1,194.23,2.522220000000001,53.89210000000003,14.0,2.0,2.0,3.0,2.0,76.0,1.0,0.0,0.0,1.0,57.53,83.00610329591579,3.4105045818157524,367.0405477923578,1,7742,training
-B-1160,nebularine,"InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1",MRWXACSTFXYYMV-FDDDBJFASA-N,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cncnc23,-0.4018,0.0,1,G1,252.23,-1.5622000000000007,58.33240000000003,18.0,8.0,3.0,8.0,2.0,96.0,2.0,1.0,1.0,3.0,113.52,101.50626940623005,2.001953419518878,559.5561848825051,1,7742,training
-B-1161,1-nitro-2-naphthol,"InChI=1S/C10H7NO3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-6,12H",SSHIVHKMGVBXTJ-UHFFFAOYSA-N,Oc1ccc2ccccc2c1[N+]([O-])=O,-2.9758,0.0,1,G1,189.17,2.4536000000000007,52.26720000000001,14.0,3.0,1.0,4.0,1.0,70.0,2.0,0.0,0.0,2.0,63.37,79.56027712592798,2.895160176988298,507.69331220127367,1,7742,training
-B-1162,"2,4,6-trichloro-3-methylphenol","InChI=1S/C7H5Cl3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3",QTAATZDGGZYBDC-UHFFFAOYSA-N,Cc1c(Cl)cc(Cl)c(O)c1Cl,-3.2761,0.0,1,G1,211.475,3.6608200000000006,47.87380000000001,11.0,1.0,1.0,4.0,0.0,60.0,1.0,0.0,0.0,1.0,20.23,79.50037766673461,3.455546483817784,269.97742726989566,1,7742,training
-B-1165,"3-pyridinecarboxylic acid, hydrazide","InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",KFUSANSHCADHNJ-UHFFFAOYSA-N,NNC(=O)c1cccnc1,-0.1372,0.0,1,G1,137.142,-0.3149000000000006,35.89060000000001,10.0,3.0,2.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,68.00999999999999,58.03740421573959,2.8526279288191434,221.69435494406167,1,7742,training
-B-1166,5-nitro-2-propoxyaniline,"InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3",RXQCEGOUSFBKPI-UHFFFAOYSA-N,CCCOc1ccc(cc1N)[N+]([O-])=O,-3.1592,0.0,1,G1,196.206,1.9658,53.294800000000016,14.0,4.0,1.0,5.0,4.0,76.0,1.0,0.0,0.0,1.0,78.38999999999999,81.63264111170618,2.8414580221504524,338.828993542009,1,7742,training
-B-1167,methyl oxalate,InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3,LOMVENUNSWAXEN-UHFFFAOYSA-N,COC(=O)C(=O)OC,-0.2919,0.0,1,G1,118.088,-0.6676000000000002,24.03199999999999,8.0,4.0,0.0,4.0,0.0,46.0,0.0,0.0,0.0,0.0,52.60000000000001,46.384212030120665,3.643224945571916,92.60593781761293,1,7742,training
-B-1172,methyldopa,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",CJCSPKMFHVPWAR-JTQLQIEISA-N,C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O,-1.3247,0.0,1,G1,211.217,0.4423000000000001,53.703800000000015,15.0,4.0,4.0,5.0,3.0,82.0,1.0,0.0,0.0,1.0,103.78,86.77528563072794,2.905062365401662,387.0088201517134,1,7742,training
-B-1173,maleanilic acid,"InChI=1S/C10H9NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)/b7-6-",WHZLCOICKHIPRL-SREVYHEPSA-N,OC(=O)\C=C/C(=O)Nc1ccccc1,-2.2815,0.0,1,G1,191.18600000000004,1.2658999999999998,51.84750000000002,14.0,2.0,2.0,4.0,3.0,72.0,1.0,0.0,0.0,1.0,66.39999999999999,80.86870868079075,2.540353584979256,356.8896771549849,1,7742,training
-B-1174,nifuradene,"InChI=1S/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)/b10-5+",VSVAVMVWTLLTCH-BJMVGYQFSA-N,[O-][N+](=O)c1oc(cc1)\C=N\N2CCNC2=O,-3.3572,0.0,1,G1,224.176,0.5468999999999999,53.061100000000025,16.0,5.0,1.0,8.0,3.0,84.0,1.0,1.0,1.0,2.0,100.98,89.66932187008109,2.0507091679266773,452.6457168551664,1,7742,training
-B-1175,d-tyrosine,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",OUYCCCASQSFEME-MRVPVSSYSA-N,N[C@H](Cc1ccc(O)cc1)C(O)=O,-2.6049,0.0,1,G1,181.191,0.3466,47.42200000000002,13.0,3.0,3.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,83.55000000000001,75.6161097641353,2.641763904889644,294.23305328030176,1,7742,training
-B-1176,dl-tyrosine,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",OUYCCCASQSFEME-UHFFFAOYSA-N,NC(Cc1ccc(O)cc1)C(O)=O,-2.6561,0.2072273796461269,4,G5,181.191,0.3466,47.42200000000002,13.0,3.0,3.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,83.55000000000001,75.6161097641353,2.641763904889644,294.23305328030176,1,7742,training
-B-1178,zinc valerate,"InChI=1S/2C5H10O2.Zn/c2*1-2-3-4-5(6)7;/h2*2-4H2,1H3,(H,6,7);/q;;+2/p-2",BUDAIZWUWHWZPQ-UHFFFAOYSA-L,[Zn++].CCCCC([O-])=O.CCCCC([O-])=O,-1.2722,0.0,1,G1,267.64,-0.1494999999999997,49.06400000000003,15.0,4.0,0.0,5.0,6.0,84.0,0.0,0.0,0.0,0.0,80.25999999999999,103.82440095797268,-1.7999999704687505e-07,141.5013780371774,1,7742,training
-B-1179,oxiranemethanol,"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",CTKINSOISVBQLD-UHFFFAOYSA-N,OCC1CO1,1.1303,0.0,1,G1,74.07900000000001,-0.6225,16.8258,5.0,2.0,1.0,2.0,1.0,30.0,0.0,1.0,1.0,1.0,32.76,30.371083084796428,1.9989394851788975,31.87430298092722,1,7742,training
-B-1184,methyl propyl ether,"InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3",VNKYTQGIUYNRMY-UHFFFAOYSA-N,CCCOC,-0.3857,0.30215,2,G3,74.12299999999999,1.0428,22.166999999999994,5.0,1.0,0.0,1.0,2.0,32.0,0.0,0.0,0.0,0.0,9.23,32.94762260052625,2.19060968716425,11.119415478763749,1,7742,training
-B-1185,1-monobutyrin,"InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3",RIEABXYBQSLTFR-UHFFFAOYSA-N,CCCC(=O)OCC(O)CO,-1.335,0.0,1,G1,162.18499999999997,-0.3170999999999998,38.9596,11.0,4.0,2.0,4.0,5.0,66.0,0.0,0.0,0.0,0.0,66.76,65.79243854815186,3.298262292410384,113.00820116821995,1,7742,training
-B-1186,zinc acetate,"InChI=1S/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",DJWUNCQRNNEAKC-UHFFFAOYSA-L,[Zn++].CC([O-])=O.CC([O-])=O,0.2179,0.0,1,G1,183.478,-2.490099999999999,21.36199999999999,9.0,4.0,0.0,5.0,0.0,48.0,0.0,0.0,0.0,0.0,80.25999999999999,65.63474827159301,-7.199999951999999e-08,70.56842503028855,1,7742,training
-B-1187,allyl ether,"InChI=1S/C6H10O/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2",ATVJXMYDOSMEPO-UHFFFAOYSA-N,C=CCOCC=C,-0.0206,0.0,1,G1,98.145,1.375,31.212999999999987,7.0,1.0,0.0,1.0,4.0,40.0,0.0,0.0,0.0,0.0,9.23,44.29830076495096,2.679549206552144,49.20035947603791,1,7742,training
-B-1189,carbon tetrabromide,"InChI=1S/CBr4/c2-1(3,4)5",HJUGFYREWKUQJT-UHFFFAOYSA-N,BrC(Br)(Br)Br,-3.1404,0.0,1,G1,331.62699999999995,3.1773,38.439,5.0,0.0,0.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,64.20944145039498,3.0237157840738176,19.11941547876375,1,7742,training
-B-1190,fluoromethyl sulfone,"InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3",KNWQLFOXPQZGPX-UHFFFAOYSA-N,C[S](F)(=O)=O,-0.5145,0.0,1,G1,98.098,-0.0844999999999999,15.951800000000002,5.0,2.0,0.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,34.14,29.825681855149757,4.062942298971397,92.81635834269238,1,7742,training
-B-1192,"2-propanol, 1-chloro-2-methyl-","InChI=1S/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3",JNOZGFXJZQXOSU-UHFFFAOYSA-N,CC(C)(O)CCl,0.1602,0.0,1,G1,108.568,0.9961,27.01779999999999,6.0,1.0,1.0,2.0,1.0,38.0,0.0,0.0,0.0,0.0,20.23,42.93157735009705,3.1684898726705697,37.30296890880646,1,7742,training
-B-1193,"methane, bromotrinitro-","InChI=1S/CBrN3O6/c2-1(3(6)7,4(8)9)5(10)11",KWSSHZBBUQSMKF-UHFFFAOYSA-N,[O-][N+](=O)C(Br)([N+]([O-])=O)[N+]([O-])=O,-1.7705,0.0,1,G1,229.93,-0.1773,32.641200000000005,11.0,6.0,0.0,10.0,3.0,62.0,0.0,0.0,0.0,0.0,129.42000000000002,66.5657258009703,4.985152095352672,187.8281853158276,1,7742,training
-B-1195,"3,3-dimethylpentane","InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3",AEXMKKGTQYQZCS-UHFFFAOYSA-N,CCC(C)(C)CC,-4.2286,0.0,1,G1,100.20499999999998,2.832600000000001,34.362999999999985,7.0,0.0,0.0,0.0,2.0,44.0,0.0,0.0,0.0,0.0,0.0,46.92890371420919,3.360435142696057,38.0,1,7742,training
-B-1196,ethion,"InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3",RIZMRRKBZQXFOY-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCS[P](=S)(OCC)OCC,-5.2838,0.1280999999999998,2,G3,384.4870000000002,5.005300000000004,95.12300000000003,19.0,8.0,0.0,10.0,12.0,116.0,0.0,0.0,0.0,0.0,36.92,134.44287384816894,4.359571541268355,279.3414689864336,1,7742,training
-B-1198,2-methyl-1-butene,"InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3",MHNNAWXXUZQSNM-UHFFFAOYSA-N,CCC(C)=C,-2.7307,0.0,1,G1,70.13499999999999,1.9725,25.10499999999999,5.0,0.0,0.0,0.0,1.0,30.0,0.0,0.0,0.0,0.0,0.0,33.50941645323173,2.847378923087672,35.302968908806456,1,7742,training
-B-1199,3-chloro-2-methylpropene,"InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3",OHXAOPZTJOUYKM-UHFFFAOYSA-N,CC(=C)CCl,-1.8108,0.0,1,G1,90.553,1.8013,25.53399999999999,5.0,0.0,0.0,1.0,1.0,30.0,0.0,0.0,0.0,0.0,0.0,37.44774056571679,2.847378923087672,38.912609383243264,1,7742,training
-B-1200,"1,2-dichloropropene","InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3/b3-2-",PPKPKFIWDXDAGC-IHWYPQMZSA-N,C\C(Cl)=C\Cl,-1.6138,0.0,1,G1,110.971,2.3253000000000004,25.462999999999997,5.0,0.0,0.0,2.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,41.386064678201855,3.1431973062780685,42.85475297227335,1,7742,training
-B-1201,"2-butanol, 3-chloro-","InChI=1S/C4H9ClO/c1-3(5)4(2)6/h3-4,6H,1-2H3",XKEHIUIIEXXHJX-UHFFFAOYSA-N,CC(O)C(C)Cl,-0.2122,0.0,1,G1,108.568,0.9945,26.99579999999999,6.0,1.0,1.0,2.0,1.0,38.0,0.0,0.0,0.0,0.0,20.23,42.93157735009706,2.993497243478473,28.52932501298081,1,7742,training
-B-1203,"2,2,3-trimethylpentane","InChI=1S/C8H18/c1-6-7(2)8(3,4)5/h7H,6H2,1-5H3",XTDQDBVBDLYELW-UHFFFAOYSA-N,CCC(C)C(C)(C)C,-4.6776,0.0,1,G1,114.232,3.0786000000000016,38.91,8.0,0.0,0.0,0.0,1.0,50.0,0.0,0.0,0.0,0.0,0.0,53.29384582860579,3.623281003705976,56.92878689342031,1,7742,training
-B-1205,"2,3-dimethylpentane","InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3",WGECXQBGLLYSFP-UHFFFAOYSA-N,CCC(C)C(C)C,-4.2808,0.0,1,G1,100.20499999999998,2.688500000000001,34.292999999999985,7.0,0.0,0.0,0.0,2.0,44.0,0.0,0.0,0.0,0.0,0.0,46.92890371420919,3.1442082073698243,37.30296890880646,1,7742,training
-B-1206,3-methyl-2-pentanol,"InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3",ZXNBBWHRUSXUFZ-UHFFFAOYSA-N,CCC(C)C(C)O,-0.7216,0.0,1,G1,102.17699999999998,1.4133,31.135799999999985,7.0,1.0,1.0,1.0,2.0,44.0,0.0,0.0,0.0,0.0,20.23,45.3581953520086,3.1442082073698243,41.444678358882754,1,7742,training
-B-1207,3-methylpentan-2-one,"InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3",UIHCLUNTQKBZGK-UHFFFAOYSA-N,CCC(C)C(C)=O,-0.6805,0.0052499999999999,2,G3,100.161,1.6215,30.13599999999998,7.0,1.0,0.0,1.0,2.0,42.0,0.0,0.0,0.0,0.0,17.07,44.72548369985635,3.34341705895396,66.58027134782354,1,7742,training
-B-1208,2-methyl-3-pentanol,"InChI=1S/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3",ISTJMQSHILQAEC-UHFFFAOYSA-N,CCC(O)C(C)C,-0.7062,0.0,1,G1,102.177,1.4133,31.135799999999985,7.0,1.0,1.0,1.0,2.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,3.1442082073698243,41.444678358882754,1,7742,training
-B-1209,2-methyl-3-pentanone,"InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3",HYTRYEXINDDXJK-UHFFFAOYSA-N,CCC(=O)C(C)C,-0.8106,0.0,1,G1,100.161,1.6215,30.13599999999998,7.0,1.0,0.0,1.0,2.0,42.0,0.0,0.0,0.0,0.0,17.07,44.72548369985634,3.3530759537985286,64.58027134782355,1,7742,training
-B-1210,"propanoic acid, 3-amino-2-hydroxy-","InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)",BMYNFMYTOJXKLE-UHFFFAOYSA-N,NCC(O)C(O)=O,-0.8229,0.007,2,G3,105.093,-1.6094000000000002,22.697,7.0,3.0,3.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,83.55000000000001,40.55901555807127,3.34341705895396,72.58027134782354,1,7742,training
-B-1211,2-bromo-3-methyl-butanoic acid,"InChI=1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)",UEBARDWJXBGYEJ-UHFFFAOYSA-N,CC(C)C(Br)C(O)=O,-1.103,0.0,1,G1,181.029,1.4905000000000002,35.18879999999999,8.0,1.0,1.0,3.0,2.0,48.0,0.0,0.0,0.0,0.0,37.3,57.02232294329711,3.637682547839839,90.42945954287092,1,7742,training
-B-1212,"2,3,4-trimethylpentane","InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",RLPGDEORIPLBNF-UHFFFAOYSA-N,CC(C)C(C)C(C)C,-4.6961,0.0519499999999997,2,G3,114.232,2.9345000000000017,38.84,8.0,0.0,0.0,0.0,2.0,50.0,0.0,0.0,0.0,0.0,0.0,53.29384582860579,3.464226847231096,45.05865002596162,1,7742,training
-B-1213,"2,4-dimethyl-3-pentanone","InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3",HXVNBWAKAOHACI-UHFFFAOYSA-N,CC(C)C(=O)C(C)C,-1.3018,0.0,1,G1,114.18799999999996,1.8675,34.682999999999986,8.0,1.0,0.0,1.0,2.0,48.0,0.0,0.0,0.0,0.0,17.07,51.09042581425295,3.65123357893369,72.38761556290451,1,7742,training
-B-1214,"butanoic acid, 3-amino-2-hydroxy-","InChI=1S/C4H9NO3/c1-2(5)3(6)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",QTRAXZHIRXYYPP-UHFFFAOYSA-N,CC(N)C(O)C(O)=O,-0.3535,0.0,1,G1,119.11999999999998,-1.2208999999999997,27.291999999999994,8.0,3.0,3.0,4.0,2.0,48.0,0.0,0.0,0.0,0.0,83.55000000000001,46.92395767246787,3.637682547839839,91.28421251514428,1,7742,training
-B-1216,meconin,"InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3",ORFFGRQMMWVHIB-UHFFFAOYSA-N,COc1ccc2COC(=O)c2c1OC,-1.8903,0.00515,2,G3,194.186,1.3742,48.66550000000002,14.0,4.0,0.0,4.0,2.0,74.0,1.0,0.0,1.0,2.0,44.760000000000005,81.38749821211856,2.625252291498254,383.9535426242286,1,7742,training
-B-1218,inositol monophosphate,"InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)",INAPMGSXUVUWAF-UHFFFAOYSA-N,OC1C(O)C(O)C(O[P](O)(O)=O)C(O)C1O,0.1076,0.0,1,G1,260.135,-3.717600000000001,46.951100000000025,16.0,7.0,7.0,10.0,2.0,96.0,0.0,1.0,1.0,1.0,167.91,89.78092261563741,2.867032609706742,273.72379770009144,1,7742,training
-B-1219,"benzoic acid, 2-hydroxy-, methoxymethyl ester","InChI=1S/C9H10O4/c1-12-6-13-9(11)7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3",NTIBMIIYTKPBNR-UHFFFAOYSA-N,COCOC(=O)c1ccccc1O,-2.3,0.0,1,G1,182.175,1.1529,45.39830000000003,13.0,4.0,1.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,55.760000000000005,75.70907577394033,2.710721902361315,295.421105250796,1,7742,training
-B-1221,"3,4-piperidinedicarboxylic acid","InChI=1S/C7H11NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",UBLWASUIZDSYFN-UHFFFAOYSA-N,OC(=O)C1CCNCC1C(O)=O,-0.5395,0.0,1,G1,173.168,-0.6187,39.7383,12.0,3.0,3.0,5.0,2.0,68.0,0.0,1.0,1.0,1.0,86.63,69.38444644876756,2.665364343758954,181.58305677429172,1,7742,training
-B-1222,1-aminoacridine,"InChI=1S/C13H10N2/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13/h1-8H,14H2",LOMMDWBTANPFEJ-UHFFFAOYSA-N,Nc1cccc2nc3ccccc3cc12,-4.222,0.0,1,G1,194.237,2.970200000000001,63.661400000000015,15.0,2.0,1.0,2.0,0.0,72.0,3.0,0.0,0.0,3.0,38.91,87.35427086092659,2.5325611743067453,644.1543647116673,1,7742,training
-B-1223,meso-hydrobenzoin,"InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H",IHPDTPWNFBQHEB-UHFFFAOYSA-N,OC(C(O)c1ccccc1)c2ccccc2,-1.933,0.0,1,G1,214.264,2.4536,62.803600000000046,16.0,2.0,2.0,2.0,3.0,82.0,2.0,0.0,0.0,2.0,40.46,94.80684905874624,2.201461460129332,381.5030339335183,1,7742,training
-B-1225,"2,6-diethylaniline","InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3",FOYHNROGBXVLLX-UHFFFAOYSA-N,CCc1cccc(CC)c1N,-2.3478,0.0,1,G1,149.23699999999997,2.3936,49.61040000000003,11.0,1.0,1.0,1.0,2.0,60.0,1.0,0.0,0.0,1.0,26.02,68.2310622740961,3.0951982523071,218.37813497601377,1,7742,training
-B-1226,2-bromonaphthalene,InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,APSMUYYLXZULMS-UHFFFAOYSA-N,Brc1ccc2ccccc2c1,-4.4001,0.0,1,G1,207.07,3.6023000000000014,51.64800000000002,11.0,0.0,0.0,1.0,0.0,54.0,2.0,0.0,0.0,2.0,0.0,73.98061525687353,2.828901215620696,379.2844903986785,1,7742,training
-B-1227,3-quinolinol,"InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",IQQDNMHUOLMLNJ-UHFFFAOYSA-N,Oc1cnc2ccccc2c1,-2.3925,0.0,1,G1,145.16099999999997,1.9404,43.40780000000002,11.0,2.0,1.0,2.0,0.0,54.0,2.0,0.0,0.0,2.0,33.120000000000005,64.1269493843747,2.828901215620696,383.97444633457127,1,7742,training
-B-1229,chlorazine,"InChI=1S/C11H20ClN5/c1-5-16(6-2)10-13-9(12)14-11(15-10)17(7-3)8-4/h5-8H2,1-4H3",QHXDTLYEHWXDSO-UHFFFAOYSA-N,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,-4.4112,0.0243999999999999,2,G3,257.76899999999995,2.2174,71.95900000000005,17.0,5.0,0.0,6.0,6.0,96.0,1.0,0.0,0.0,1.0,45.150000000000006,107.83281754479778,3.083535018710021,319.4650689235082,1,7742,training
-B-1231,"2,3'-bipyridine",InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H,VEKIYFGCEAJDDT-UHFFFAOYSA-N,c1ccc(nc1)c2cccnc2,-0.5916,0.0,1,G1,156.188,2.1435999999999997,47.46800000000002,12.0,2.0,0.0,2.0,1.0,58.0,2.0,0.0,0.0,2.0,25.78,70.92779328745401,2.457149480139045,305.2315895504568,1,7742,training
-B-1232,"8h-purine-8-thione, 1,7-dihydro-","InChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",VABISHCLVYMGAU-UHFFFAOYSA-N,S=C1Nc2cncnc2N1,-2.5243,0.0,1,G1,152.18200000000002,1.01549,39.07339999999999,10.0,3.0,2.0,5.0,0.0,50.0,2.0,0.0,0.0,2.0,57.36,61.3399522622909,3.007619546803024,364.9401973912069,1,7742,training
-B-1233,potassium oxalate,"InChI=1S/C2H2O4.2K/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2",IRXRGVFLQOSHOH-UHFFFAOYSA-L,[K+].[K+].[O-]C(=O)C([O-])=O,0.1773,0.09765923295,2,G3,166.21399999999997,-9.5058,10.014,8.0,4.0,0.0,6.0,0.0,34.0,0.0,0.0,0.0,0.0,80.25999999999999,130.8608342374309,-1.249999955000002e-07,78.03910001730776,1,7742,training
-B-1236,allethrin,"InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3",ZCVAOQKBXKSDMS-UHFFFAOYSA-N,CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C,-4.8179,0.0,1,G1,302.41400000000004,4.002000000000003,87.21000000000005,22.0,3.0,0.0,3.0,5.0,120.0,0.0,1.0,2.0,2.0,43.370000000000005,132.6643271129517,2.067252683908675,573.4877160391027,1,7742,training
-B-1237,"alanine, n-(aminocarbonyl)-","InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m0/s1",LUSWEUMSEVLFEQ-REOHCLBHSA-N,C[C@H](NC(N)=O)C(O)=O,-0.7845,0.0,1,G1,132.119,-0.8721999999999999,29.8169,9.0,2.0,3.0,5.0,2.0,52.0,0.0,0.0,0.0,0.0,92.42,51.84110820392367,3.632432151939845,133.77443751081734,1,7742,training
-B-1238,"phenol, 3-(1,1-dimethylethyl)-","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",CYEKUDPFXBLGHH-UHFFFAOYSA-N,CC(C)(C)c1cccc(O)c1,-1.8614,0.0,1,G1,150.22099999999998,2.689700000000001,46.80680000000004,11.0,1.0,1.0,1.0,0.0,60.0,1.0,0.0,0.0,1.0,20.23,67.6854053292794,3.059901692217984,245.29484428381983,1,7742,training
-B-1239,3-bromo-1-nitrobenzene,InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,FWIROFMBWVMWLB-UHFFFAOYSA-N,[O-][N+](=O)c1cccc(Br)c1,-1.3054,0.0,1,G1,202.007,2.3573000000000004,40.79640000000001,10.0,2.0,0.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,43.14,65.95192644763813,3.069899265759275,261.67965837655686,1,7742,training
-B-1240,"1-propene-1,2,3-tricarboxylic acid, (z)-","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+",GTZCVFVGUGFEME-HNQUOIGGSA-N,OC(=O)C\C(=C/C(O)=O)C(O)=O,0.3612,0.0483999999999999,2,G3,174.10799999999998,-0.4433000000000001,35.60739999999999,12.0,3.0,3.0,6.0,4.0,66.0,0.0,0.0,0.0,0.0,111.9,66.74162612434765,4.552105266699234,250.7639251168273,1,7742,training
-B-1241,lactitol,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2",VQHSOMBJVWLPSR-UHFFFAOYSA-N,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,0.2872,0.0,1,G1,344.31300000000005,-5.761199999999992,70.83220000000004,23.0,11.0,9.0,11.0,8.0,138.0,0.0,1.0,1.0,1.0,200.53,131.1229773614409,2.885103446656517,340.96862717564704,1,7742,training
-B-1242,melibiose,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2",DLRVVLDZNNYCBX-UHFFFAOYSA-N,OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,0.4656,0.0,1,G1,342.297,-5.397199999999993,68.61940000000004,23.0,11.0,8.0,11.0,4.0,136.0,0.0,2.0,2.0,2.0,189.53,130.43645768522254,1.9398102917255933,380.0184383617949,1,7742,training
-B-1243,"3,5-dinitrophenol","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",UEMBNLWZFIWQFL-UHFFFAOYSA-N,Oc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,-1.663,0.0,1,G1,184.107,1.2086000000000003,41.41560000000001,13.0,5.0,1.0,7.0,2.0,68.0,1.0,0.0,0.0,1.0,106.51,71.53158831669259,3.263407613099897,343.037402549959,1,7742,training
-B-1244,"1,4-benzenedicarboxylic acid, 2-bromo-","InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)",QPBGNSFASPVGTP-UHFFFAOYSA-N,OC(=O)c1ccc(C(O)=O)c(Br)c1,-2.1339,0.0,1,G1,245.028,1.8455,48.0606,13.0,2.0,2.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,74.6,81.94034665841109,3.2021054375890703,372.40681802872274,1,7742,training
-B-1246,4-pyridinemethanol,"InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2",PTMBWNZJOQBTBK-UHFFFAOYSA-N,OCc1ccncc1,0.9621,0.0,1,G1,109.128,0.5739,30.159799999999997,8.0,2.0,1.0,2.0,1.0,42.0,1.0,0.0,0.0,1.0,33.120000000000005,47.8102269670361,2.8320858350070908,149.87452390041133,1,7742,training
-B-1247,"2-propanol, 1,3-dichloro-, carbamate","InChI=1S/C4H7Cl2NO2/c5-1-3(2-6)9-4(7)8/h3H,1-2H2,(H2,7,8)",JMNCUXPHXKHBPY-UHFFFAOYSA-N,NC(=O)OC(CCl)CCl,-1.3605,0.0,1,G1,172.011,0.9279,35.89640000000001,9.0,2.0,1.0,5.0,3.0,54.0,0.0,0.0,0.0,0.0,52.32000000000001,63.05556785134608,3.4263044810116603,94.56842503028858,1,7742,training
-B-1248,m-methylbenzyl alcohol,"InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3",JJCKHVUTVOPLBV-UHFFFAOYSA-N,Cc1cccc(CO)c1,-0.3879999999999999,0.0,1,G1,122.167,1.48732,37.1018,9.0,1.0,1.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,2.9368661023365914,193.51405299160075,1,7742,training
-B-1249,"3,5-dichlorophenoxyacetic acid","InChI=1S/C8H6Cl2O3/c9-5-1-6(10)3-7(2-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",LXWGIMHMQOCPCR-UHFFFAOYSA-N,OC(=O)COc1cc(Cl)cc(Cl)c1,-2.3617,0.0,1,G1,221.039,2.4568000000000003,49.59280000000002,13.0,2.0,1.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,84.83712088380018,2.7132421927666166,304.91521978178946,1,7742,training
-B-1250,m-chlorophenoxyacetic acid,"InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",XSBUXVWJQVTYLC-UHFFFAOYSA-N,OC(=O)COc1cccc(Cl)c1,-2.1954,0.1476999999999999,2,G3,186.594,1.8034,44.58280000000002,12.0,2.0,1.0,4.0,3.0,64.0,1.0,0.0,0.0,1.0,46.53,74.5338546569185,2.5749361542074807,285.3863912728923,1,7742,training
-B-1251,stilbene,InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+,PJANXHGTPQOBST-VAWYXSNFSA-N,c1ccc(cc1)\C=C\c2ccccc2,-5.7905,0.0697499999999999,2,G3,180.25,3.857000000000003,61.81200000000003,14.0,0.0,0.0,0.0,2.0,68.0,2.0,0.0,0.0,2.0,0.0,84.52877852216996,2.159341417811232,357.0681482751901,1,7742,training
-B-1252,"1,4-benzenedimethanol","InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2",BWVAOONFBYYRHY-UHFFFAOYSA-N,OCc1ccc(CO)cc1,-0.3861,0.0,1,G1,138.166,0.6712,38.287600000000005,10.0,2.0,2.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,40.46,59.749754852682194,2.7972512629697874,167.91749419417292,1,7742,training
-B-1253,3-methylhexane,"InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3",VLJXXKKOSFGPHI-UHFFFAOYSA-N,CCCC(C)CC,-4.3063,0.0,1,G1,100.205,2.832600000000001,34.362999999999985,7.0,0.0,0.0,0.0,3.0,44.0,0.0,0.0,0.0,0.0,0.0,46.92890371420919,2.831819966070785,31.019550008653876,1,7742,training
-B-1255,3-hexanone,"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3",PFCHFHIRKBAQGU-UHFFFAOYSA-N,CCCC(=O)CC,-0.8334,0.0,1,G1,100.161,1.7656,30.20599999999998,7.0,1.0,0.0,1.0,3.0,42.0,0.0,0.0,0.0,0.0,17.07,44.72548369985636,3.002590528674132,57.20035947603792,1,7742,training
-B-1256,3-methylheptane,"InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3",LAIUFBWHERIJIH-UHFFFAOYSA-N,CCCCC(C)CC,-5.1591,0.0,1,G1,114.232,3.2227000000000023,38.98,8.0,0.0,0.0,0.0,4.0,50.0,0.0,0.0,0.0,0.0,0.0,53.29384582860581,2.862065598305084,39.30296890880645,1,7742,training
-B-1258,"1,4-dimethylcyclohexane","InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3",QRMPKOFEUHIBNM-UHFFFAOYSA-N,CC1CCC(C)CC1,-4.4657,0.0,1,G1,112.216,2.832600000000001,36.79599999999999,8.0,0.0,0.0,0.0,0.0,48.0,0.0,1.0,1.0,1.0,0.0,52.288014675076575,2.1923771580194718,48.438561897747256,1,7742,training
-B-1259,n-butyl propionate,"InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3",BTMVHUNTONAYDX-UHFFFAOYSA-N,CCCCOC(=O)CC,-1.9385,0.0,1,G1,130.18699999999998,1.7397,36.158,9.0,2.0,0.0,2.0,4.0,54.0,0.0,0.0,0.0,0.0,26.3,56.20397104375984,2.9730624080867365,78.98533616859814,1,7742,training
-B-1263,"2,2-dimethylpentane","InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3",CXOWYJMDMMMMJO-UHFFFAOYSA-N,CCCC(C)(C)C,-4.3575,0.0,1,G1,100.20499999999998,2.832600000000001,34.362999999999985,7.0,0.0,0.0,0.0,1.0,44.0,0.0,0.0,0.0,0.0,0.0,46.92890371420919,3.154490065368808,38.49022499567306,1,7742,training
-B-1264,2-methyl-2-pentanol,"InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3",WFRBDWRZVBPBDO-UHFFFAOYSA-N,CCCC(C)(C)O,-0.4988,0.0,1,G1,102.17699999999998,1.5574,31.205799999999986,7.0,1.0,1.0,1.0,2.0,44.0,0.0,0.0,0.0,0.0,20.23,45.3581953520086,3.154490065368808,42.63193444574935,1,7742,training
-B-1266,"2,2-dimethylhexane","InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3",FLTJDUOFAQWHDF-UHFFFAOYSA-N,CCCCC(C)(C)C,-5.7568,0.0,1,G1,114.232,3.2227000000000023,38.98,8.0,0.0,0.0,0.0,2.0,50.0,0.0,0.0,0.0,0.0,0.0,53.29384582860581,3.1117661943884265,47.548875021634686,1,7742,training
-B-1268,dicyanodiamidine sulfate,"InChI=1S/2C2H6N4O.H2O4S/c2*3-1(4)6-2(5)7;1-5(2,3)4/h2*(H6,3,4,5,6,7);(H2,1,2,3,4)",IATXFPUBPMZBPH-UHFFFAOYSA-N,NC(N)=NC(N)=O.NC(N)=NC(N)=O.O[S](O)(=O)=O,-0.7814,0.0,1,G1,302.273,-3.9758,64.96379999999999,19.0,4.0,8.0,15.0,0.0,112.0,0.0,0.0,0.0,0.0,289.58000000000004,106.63064667025655,-2.057142842351474e-07,409.8596166554816,1,7742,training
-B-1269,3-methylcyclohexanone,"InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3",UJBOOUHRTQVGRU-UHFFFAOYSA-N,CC1CCCC(=O)C1,-1.8738,0.0,1,G1,112.172,1.7656,32.63899999999998,8.0,1.0,0.0,1.0,0.0,46.0,0.0,1.0,1.0,1.0,17.07,50.08459466072373,2.336356083029012,96.55994821726516,1,7742,training
-B-1271,2-methylhexane,"InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3",GXDHCNNESPLIKD-UHFFFAOYSA-N,CCCCC(C)C,-4.5961,0.0,1,G1,100.20499999999998,2.832600000000001,34.362999999999985,7.0,0.0,0.0,0.0,3.0,44.0,0.0,0.0,0.0,0.0,0.0,46.92890371420919,2.678257743164726,29.01955000865387,1,7742,training
-B-1272,allyl acetate,"InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3",FWZUNOYOVVKUNF-UHFFFAOYSA-N,CC(=O)OCC=C,-0.5534,0.0,1,G1,100.117,0.7355,26.829999999999988,7.0,2.0,0.0,2.0,2.0,40.0,0.0,0.0,0.0,0.0,26.3,42.78448378278237,2.9670528832697767,76.14933958998697,1,7742,training
-B-1273,1-chloro-2-butene,"InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+",YTKRILODNOEEPX-NSCUHMNNSA-N,C/C=C/CCl,-1.9569,0.0,1,G1,90.553,1.8013,25.53399999999999,5.0,0.0,0.0,1.0,1.0,30.0,0.0,0.0,0.0,0.0,0.0,37.44774056571679,2.622415807990217,30.62919048309069,1,7742,training
-B-1274,2-heptene,"InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+",OTTZHAVKAVGASB-HWKANZROSA-N,CCCC\C=C\C,-3.816,0.0068999999999999,2,G3,98.18899999999998,2.752700000000001,34.33899999999999,7.0,0.0,0.0,0.0,3.0,42.0,0.0,0.0,0.0,0.0,0.0,46.23930068202494,2.689157411839952,44.0,1,7742,training
-B-1275,n-butylformate,"InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3",NMJJFJNHVMGPGM-UHFFFAOYSA-N,CCCCOC=O,-1.1307,0.11965,2,G3,102.13299999999998,0.9595,26.923999999999985,7.0,2.0,0.0,2.0,4.0,42.0,0.0,0.0,0.0,0.0,26.3,43.47408681496663,2.558780869327957,43.34481288877288,1,7742,training
-B-1277,chlorofluoromethane,InChI=1S/CH2ClF/c2-1-3/h1H2,XWCDCDSDNJVCLO-UHFFFAOYSA-N,FCCl,-0.8202,0.0,1,G1,68.47800000000001,1.1522,11.828,3.0,0.0,0.0,2.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,23.20805265763746,1.6329931618554523,4.754887502163468,1,7742,training
-B-1280,"acetamide, 2,2,2-tribromo-","InChI=1S/C2H2Br3NO/c3-2(4,5)1(6)7/h(H2,6,7)",ORCCSQMJUGMAQU-UHFFFAOYSA-N,NC(=O)C(Br)(Br)Br,-1.2668,0.0,1,G1,295.756,1.3102,38.7064,7.0,1.0,1.0,5.0,0.0,42.0,0.0,0.0,0.0,0.0,43.09,66.20824875620671,3.7911184170869663,85.42592196522058,1,7742,training
-B-1282,trichloroacetamide,"InChI=1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)",UPQQXPKAYZYUKO-UHFFFAOYSA-N,NC(=O)C(Cl)(Cl)Cl,-1.0966,0.0,1,G1,162.40300000000002,0.8418999999999999,29.4844,7.0,1.0,1.0,5.0,0.0,42.0,0.0,0.0,0.0,0.0,43.09,55.51540461992766,3.7911184170869663,85.42592196522058,1,7742,training
-B-1283,"1,1-dichloro-1-nitroethane","InChI=1S/C2H3Cl2NO2/c1-2(3,4)5(6)7/h1H3",OQOGEOLRYAOSKO-UHFFFAOYSA-N,CC(Cl)(Cl)[N+]([O-])=O,-1.7603,0.0,1,G1,143.957,1.4144,27.1054,7.0,2.0,0.0,5.0,1.0,42.0,0.0,0.0,0.0,0.0,43.14,50.363701318489305,3.7911184170869663,86.18080946738405,1,7742,training
-B-1284,"2,3-dimethyl-3-pentanol","InChI=1S/C7H16O/c1-5-7(4,8)6(2)3/h6,8H,5H2,1-4H3",RFZHJHSNHYIRNE-UHFFFAOYSA-N,CCC(C)(O)C(C)C,-0.8504,0.1847999999999999,2,G3,116.20399999999997,1.8034,35.75279999999999,8.0,1.0,1.0,1.0,2.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,3.708324167474306,64.78707744334403,1,7742,training
-B-1285,"1,1-dichloro-1-nitropropane","InChI=1S/C3H5Cl2NO2/c1-2-3(4,5)6(7)8/h2H2,1H3",DNYOTMDPSXBJRJ-UHFFFAOYSA-N,CCC(Cl)(Cl)[N+]([O-])=O,-1.4996,0.0,1,G1,157.984,1.8045,31.722399999999997,8.0,2.0,0.0,5.0,2.0,48.0,0.0,0.0,0.0,0.0,43.14,56.72864343288592,3.9084966379068447,103.45654516950492,1,7742,training
-B-1286,"2-ethyl-2-nitro-1,3-propanediol","InChI=1S/C5H11NO4/c1-2-5(3-7,4-8)6(9)10/h7-8H,2-4H2,1H3",YADISKICBOYXFS-UHFFFAOYSA-N,CCC(CO)(CO)[N+]([O-])=O,0.8264,0.0,1,G1,149.146,-0.6034999999999999,34.187999999999995,10.0,4.0,2.0,5.0,4.0,60.0,0.0,0.0,0.0,0.0,83.6,58.4404627123078,4.305619426082996,112.55169583620196,1,7742,training
-B-1287,"3-hydroxy-2,2-dimethylpropanal","InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3",JJMOMMLADQPZNY-UHFFFAOYSA-N,CC(C)(CO)C=O,-0.3279,0.0,1,G1,102.13299999999998,0.2038,26.930799999999987,7.0,2.0,1.0,2.0,2.0,42.0,0.0,0.0,0.0,0.0,37.3,43.15477533765576,3.575471150366868,66.48040587771368,1,7742,training
-B-1288,"2-propanol, 1,3-dichloro-2-methyl-","InChI=1S/C4H8Cl2O/c1-4(7,2-5)3-6/h7H,2-3H2,1H3",UZHWBXUQTDSMGJ-UHFFFAOYSA-N,CC(O)(CCl)CCl,-0.1822,0.0,1,G1,143.01300000000003,1.215,32.06379999999999,7.0,1.0,1.0,3.0,2.0,44.0,0.0,0.0,0.0,0.0,20.23,53.23484357697873,3.3604351426960584,47.65148445440323,1,7742,training
-B-1290,"1,3-propanediol, 2,2-bis (acetyloxy)methyl -, di","InChI=1S/C13H20O8/c1-9(14)18-5-13(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h5-8H2,1-4H3",OUHCZCFQVONTOC-UHFFFAOYSA-N,CC(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O,-1.5686,0.0,1,G1,304.295,0.2251999999999994,68.96500000000003,21.0,8.0,0.0,8.0,8.0,120.0,0.0,0.0,0.0,0.0,105.20000000000002,122.21882571879144,5.01638998398724,323.46566555990535,1,7742,training
-B-1292,"4-heptanol, 4-methyl-","InChI=1S/C8H18O/c1-4-6-8(3,9)7-5-2/h9H,4-7H2,1-3H3",IQXKGRKRIRMQCQ-UHFFFAOYSA-N,CCCC(C)(O)CCC,-1.5867,0.0,1,G1,130.23099999999997,2.3376,40.439800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080182,3.4310512772790966,58.96788691072806,1,7742,training
-B-1295,"1,2-dibromo-1-chloroethane","InChI=1S/C2H3Br2Cl/c3-1-2(4)5/h2H,1H2",DVTKTUMRXCKEEG-UHFFFAOYSA-N,ClC(Br)CBr,-2.5546,0.0,1,G1,222.307,2.341100000000001,32.361999999999995,5.0,0.0,0.0,3.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,53.14255458039055,2.5395388613593903,21.60964047443681,1,7742,training
-B-1297,methyl isopropyl ether,"InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3",RMGHERXMTMUMMV-UHFFFAOYSA-N,COC(C)C,-0.057,0.0,1,G1,74.123,1.0412,22.144999999999992,5.0,1.0,0.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,9.23,32.94762260052625,2.5395388613593908,17.609640474436812,1,7742,training
-B-1298,"acetamide, 2,2-dibromo-","InChI=1S/C2H3Br2NO/c3-1(4)2(5)6/h1H,(H2,5,6)",YUIKPESWSMJSMP-UHFFFAOYSA-N,NC(=O)C(Br)Br,-1.0574,0.0,1,G1,216.86,0.5876,30.8364,6.0,1.0,1.0,4.0,1.0,36.0,0.0,0.0,0.0,0.0,43.09,52.34070115056535,3.2575861612334887,62.568425030288566,1,7742,training
-B-1299,"1,1,2-trichloropropane","InChI=1S/C3H5Cl3/c1-2(4)3(5)6/h2-3H,1H3",GRSQYISVQKPZCW-UHFFFAOYSA-N,CC(Cl)C(Cl)Cl,-1.8898,0.0,1,G1,147.43200000000002,2.4174000000000007,30.808999999999997,6.0,0.0,0.0,3.0,1.0,38.0,0.0,0.0,0.0,0.0,0.0,52.37893393726779,2.993497243478473,27.019550008653876,1,7742,training
-B-1300,2-chloropropionic acid,"InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)",GAWAYYRQGQZKCR-UHFFFAOYSA-N,CC(Cl)C(O)=O,0.9645,0.0,1,G1,108.524,0.6983,22.950799999999997,6.0,1.0,1.0,3.0,1.0,36.0,0.0,0.0,0.0,0.0,37.3,40.72815733574421,3.2575861612334887,59.813537528125096,1,7742,training
-B-1302,"ethane, 1-chloro-1-nitro-","InChI=1S/C2H4ClNO2/c1-2(3)4(5)6/h2H,1H3",LPIWIOBGUAPNQW-UHFFFAOYSA-N,CC(Cl)[N+]([O-])=O,-1.4374,0.0,1,G1,109.512,0.8479,22.3094,6.0,2.0,0.0,4.0,1.0,36.0,0.0,0.0,0.0,0.0,43.14,40.06043509160763,3.2575861612334887,62.568425030288566,1,7742,training
-B-1303,"benzenesulfonic acid, 4-methyl-, 2-methylphenyl","InChI=1S/C14H14O3S/c1-11-7-9-13(10-8-11)18(15,16)17-14-6-4-3-5-12(14)2/h3-10H,1-2H3",WBKWVLAHWVFXKM-UHFFFAOYSA-N,Cc1ccc(cc1)[S](=O)(=O)Oc2ccccc2C,-3.9417,0.0,1,G1,262.33,3.071140000000001,70.17180000000003,18.0,3.0,0.0,4.0,3.0,94.0,2.0,0.0,0.0,2.0,43.370000000000005,107.1663290417057,2.332705665940394,642.9942511477956,1,7742,training
-B-1304,"ethane, 1,1,1-trichloro-2,2-diethoxy-","InChI=1S/C6H11Cl3O2/c1-3-10-5(11-4-2)6(7,8)9/h5H,3-4H2,1-2H3",CGCJBAIEQANINV-UHFFFAOYSA-N,CCOC(OCC)C(Cl)(Cl)Cl,-1.6464,0.0,1,G1,221.511,2.755700000000001,47.33000000000003,11.0,2.0,0.0,5.0,4.0,68.0,0.0,0.0,0.0,0.0,18.46,81.70085073947136,3.875658580581269,96.49074296586132,1,7742,training
-B-1305,1-chloro-1-nitropropane,"InChI=1S/C3H6ClNO2/c1-2-3(4)5(6)7/h3H,2H2,1H3",XEKUXTMJEFPWCG-UHFFFAOYSA-N,CCC(Cl)[N+]([O-])=O,-1.1887,0.0,1,G1,123.539,1.2379999999999998,26.926399999999997,7.0,2.0,0.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,43.14,46.42537720600424,3.34341705895396,75.33515884998701,1,7742,training
-B-1306,"2,4-dimethyl-3-pentanol","InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3",BAYAKMPRFGNNFW-UHFFFAOYSA-N,CC(C)C(O)C(C)C,-1.2201,0.0,1,G1,116.20399999999998,1.6593,35.68279999999999,8.0,1.0,1.0,1.0,2.0,50.0,0.0,0.0,0.0,0.0,20.23,51.72313746640519,3.464226847231096,49.40716557155839,1,7742,training
-B-1307,ethylmalonic acid,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",UKFXDFUAPNAMPJ-UHFFFAOYSA-N,CCC(C(O)=O)C(O)=O,0.7315,0.0,1,G1,132.11499999999998,0.1818,29.05259999999999,9.0,2.0,2.0,4.0,3.0,52.0,0.0,0.0,0.0,0.0,74.6,52.110531189895525,3.9899920112031126,114.919684538544,1,7742,training
-B-1308,"acenaphthylene, 1,2-dihydro-5-nitro-","InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2",CUARLQDWYSRQDF-UHFFFAOYSA-N,[O-][N+](=O)c1ccc2CCc3cccc1c23,-5.3403,0.0,1,G1,199.209,2.8466000000000014,58.01040000000003,15.0,2.0,0.0,3.0,1.0,74.0,2.0,0.0,1.0,3.0,43.14,86.49009644899594,2.483859402971488,564.8389820858141,1,7742,training
-B-1310,"3-methyl-2,4,6-trinitrophenol","InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3",YYGJRRYSYLLCQH-UHFFFAOYSA-N,Cc1c(cc(c(O)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-2.0434,0.0,1,G1,243.131,1.4252200000000008,52.807,17.0,7.0,1.0,10.0,3.0,90.0,1.0,0.0,0.0,1.0,149.64999999999998,92.54950615358896,3.7562550919635713,500.5091268239616,1,7742,training
-B-1311,proxyphylline,"InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3",KYHQZNGJUGFTGR-UHFFFAOYSA-N,CC(O)Cn1cnc2N(C)C(=O)N(C)C(=O)c12,0.623,0.0,1,G1,238.247,-1.185499999999999,61.895800000000015,17.0,7.0,1.0,7.0,2.0,92.0,2.0,0.0,0.0,2.0,82.04999999999998,96.55307499913856,2.858792204521248,677.1414431382049,1,7742,training
-B-1312,3-nitrophthalic acid,"InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)",KFIRODWJCYBBHY-UHFFFAOYSA-N,OC(=O)c1cccc(c1C(O)=O)[N+]([O-])=O,-1.0214,0.0057,2,G3,211.129,0.9912,47.01499999999999,15.0,4.0,2.0,7.0,3.0,78.0,1.0,0.0,0.0,1.0,117.74,82.72577477526953,3.55594512931231,420.1951582999609,1,7742,training
-B-1313,rosolic acid,"InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H",FYEHYMARPSSOBO-UHFFFAOYSA-N,Oc1ccc(cc1)C(c2ccc(O)cc2)=C3C=CC(=O)C=C3,-2.3837,0.0,1,G1,290.31800000000004,3.594800000000002,85.52260000000003,22.0,3.0,2.0,3.0,2.0,108.0,2.0,0.0,1.0,3.0,57.53,127.71844148069108,2.183559110463215,726.0788697398173,1,7742,training
-B-1314,"benzoic acid, 2-benzoyl-, ethyl ester","InChI=1S/C16H14O3/c1-2-19-16(18)14-11-7-6-10-13(14)15(17)12-8-4-3-5-9-12/h3-11H,2H2,1H3",CGWFVEFHQWJOKI-UHFFFAOYSA-N,CCOC(=O)c1ccccc1C(=O)c2ccccc2,-3.4053,0.0,1,G1,254.285,3.0943000000000014,72.27300000000004,19.0,3.0,0.0,3.0,4.0,96.0,2.0,0.0,0.0,2.0,43.370000000000005,111.38485521274188,2.401903395514127,587.9528578552716,1,7742,training
-B-1315,2-hydroxyanthraquinone,"InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H",GCDBEYOJCZLKMC-UHFFFAOYSA-N,Oc1ccc2C(=O)c3ccccc3C(=O)c2c1,-5.3093,0.0,1,G1,224.215,2.1676,61.41380000000002,17.0,3.0,1.0,3.0,0.0,82.0,2.0,0.0,1.0,3.0,54.37,97.32982835310852,2.3304909398632216,656.2669402785393,1,7742,training
-B-1316,"benzoic acid, 2-benzoyl-, methyl ester","InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3",NQSMEZJWJJVYOI-UHFFFAOYSA-N,COC(=O)c1ccccc1C(=O)c2ccccc2,-3.4776,0.1513133466480771,3,G5,240.258,2.704200000000001,67.65600000000003,18.0,3.0,0.0,3.0,3.0,90.0,2.0,0.0,0.0,2.0,43.370000000000005,105.01991309834524,2.458399254450608,573.3024023359151,1,7742,training
-B-1317,"2,4(1h,3h)-quinazolinedione, 6,8-dinitro-","InChI=1S/C8H4N4O6/c13-7-4-1-3(11(15)16)2-5(12(17)18)6(4)9-8(14)10-7/h1-2H,(H2,9,10,13,14)",COWHVSLHGUONGN-UHFFFAOYSA-N,[O-][N+](=O)c1cc2C(=O)NC(=O)Nc2c(c1)[N+]([O-])=O,-3.2057,0.0,1,G1,252.142,0.0327999999999997,58.49819999999999,18.0,6.0,2.0,10.0,2.0,92.0,2.0,0.0,0.0,2.0,151.99999999999997,96.18135925821232,3.037497527380838,788.2542591603229,1,7742,training
-B-1318,1-methyl-2(h)-quinolinone,"InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3",QYEMNJMSULGQRD-UHFFFAOYSA-N,CN1C(=O)C=Cc2ccccc12,-1.0466,0.0,1,G1,159.188,1.5385,49.18900000000002,12.0,2.0,0.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,22.0,70.06915133321438,3.005244075626373,470.4674283486557,1,7742,training
-B-1319,4-hydroxy-2-methylquinoline,"InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12)",NWINIEGDLHHNLH-UHFFFAOYSA-N,CC1=CC(=O)c2ccccc2N1,-1.2019,0.0,1,G1,159.188,1.83652,49.305700000000016,12.0,1.0,1.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,32.86,69.85917984661904,2.9921752601559244,470.4674283486557,1,7742,training
-B-1320,"1,2,3-tribromobenzene",InChI=1S/C6H3Br3/c7-4-2-1-3-5(8)6(4)9/h1-3H,GMVJKSNPLYBFSO-UHFFFAOYSA-N,Brc1cccc(Br)c1Br,-5.0402,0.0149000000000003,2,G3,314.802,3.9741,49.542,9.0,0.0,0.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,79.03404593642105,3.2478347337367026,199.2929995478469,1,7742,training
-B-1322,"altraric acid, d-","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m0/s1",DSLZVSRJTYRBFB-YCAKELIYSA-N,O[C@H]([C@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O,0.1999,0.83865,2,G2,210.138,-3.4008,39.29879999999999,14.0,6.0,6.0,8.0,5.0,82.0,0.0,0.0,0.0,0.0,155.52,77.6524083130762,4.4503778597717565,201.87139393909504,1,7742,training
-B-1324,"propanedioic acid, oxo-, diethyl ester","InChI=1S/C7H10O5/c1-3-11-6(9)5(8)7(10)12-4-2/h3-4H2,1-2H3",DBKKFIIYQGGHJO-UHFFFAOYSA-N,CCOC(=O)C(=O)C(=O)OCC,0.5117,0.0,1,G1,174.15199999999996,-0.3183000000000002,38.273,12.0,5.0,0.0,5.0,4.0,68.0,0.0,0.0,0.0,0.0,69.67,69.64056047335424,4.010084471791907,175.97341629985493,1,7742,training
-B-1325,2-nitro-1-butanol,"InChI=1S/C4H9NO3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3",MHIHRIPETCJEMQ-UHFFFAOYSA-N,CCC(CO)[N+]([O-])=O,-0.3436,0.0,1,G1,119.12,0.0339999999999999,28.15919999999999,8.0,3.0,1.0,4.0,3.0,48.0,0.0,0.0,0.0,0.0,63.37,47.28128684571519,3.5208600674451374,79.35260810785708,1,7742,training
-B-1326,"2,4-dichloro-6-nitrophenol","InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H",LYPMXMBQPXPNIQ-UHFFFAOYSA-N,Oc1c(Cl)cc(Cl)cc1[N+]([O-])=O,-4.0876,0.0,1,G1,208.0,2.6072,44.7812,12.0,3.0,1.0,6.0,1.0,64.0,1.0,0.0,0.0,1.0,63.37,77.48514504795612,3.3738590108748694,339.8102371483468,1,7742,training
-B-1327,"benzoic acid, 3-formyl-2-hydroxy-","InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)",YOEUNKPREOJHBW-UHFFFAOYSA-N,OC(=O)c1cccc(C=O)c1O,-2.4423,0.0,1,G1,166.13199999999998,0.9028999999999998,40.45360000000001,12.0,3.0,2.0,4.0,2.0,62.0,1.0,0.0,0.0,1.0,74.6,68.07279905276974,3.3188809690716057,329.82978715700074,1,7742,training
-B-1328,"2,4-dinitrobenzoic acid","InChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)",ZIIGSRYPZWDGBT-UHFFFAOYSA-N,OC(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,-1.0665,0.0,1,G1,212.117,1.2011999999999998,46.7101,15.0,5.0,1.0,8.0,3.0,78.0,1.0,0.0,0.0,1.0,123.58,82.05805253113294,3.3963489782409866,454.7936738455577,1,7742,training
-B-1329,1-methylanthracene,"InChI=1S/C15H12/c1-11-5-4-8-14-9-12-6-2-3-7-13(12)10-15(11)14/h2-10H,1H3",KZNJSFHJUQDYHE-UHFFFAOYSA-N,Cc1cccc2cc3ccccc3cc12,-5.8541,0.0,1,G1,192.261,4.301420000000002,66.19100000000003,15.0,0.0,0.0,0.0,0.0,72.0,3.0,0.0,0.0,3.0,0.0,89.15967429736398,2.5325611743067453,635.6567221133737,1,7742,training
-B-1330,"1(3h)-isobenzofuranone, 6-nitro-","InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2",RNWGZXAHUPFXLL-UHFFFAOYSA-N,[O-][N+](=O)c1ccc2COC(=O)c2c1,-2.6511,0.0,1,G1,179.13099999999997,1.2652,42.21590000000001,13.0,4.0,0.0,5.0,1.0,66.0,1.0,0.0,1.0,2.0,69.44,73.0834992468114,2.535184302783738,399.1305420920034,1,7742,training
-B-1333,"1,2-benzenedimethanol","InChI=1S/C8H10O2/c9-5-7-3-1-2-4-8(7)6-10/h1-4,9-10H,5-6H2",XMUZQOKACOLCSS-UHFFFAOYSA-N,OCc1ccccc1CO,0.0569,0.0,1,G1,138.166,0.6712,38.287600000000005,10.0,2.0,2.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,40.46,59.749754852682194,2.964000093923802,185.1674941941729,1,7742,training
-B-1334,"benzoic acid, 2-(hydroxymethyl)-","InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)",MGMNPSAERQZUIM-UHFFFAOYSA-N,OCc1ccccc1C(O)=O,-1.5508,0.0,1,G1,152.14899999999997,0.8771,39.32410000000001,11.0,2.0,2.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,57.53,63.91127695272596,3.121219318886157,267.7946100817276,1,7742,training
-B-1335,2-ethylnitrobenzene,"InChI=1S/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3",PXWYZLWEKCMTEZ-UHFFFAOYSA-N,CCc1ccccc1[N+]([O-])=O,-2.7993,0.0,1,G1,151.16499999999996,2.1572000000000005,42.47440000000002,11.0,2.0,0.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,43.14,64.81426307078998,3.121219318886157,270.54949758389114,1,7742,training
-B-1336,2-nitrobenzyl alcohol,"InChI=1S/C7H7NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2",BWRBVBFLFQKBPT-UHFFFAOYSA-N,OCc1ccccc1[N+]([O-])=O,-1.4861,0.0,1,G1,153.13699999999997,1.0871,39.01920000000002,11.0,3.0,1.0,4.0,2.0,58.0,1.0,0.0,0.0,1.0,63.37,63.243554708589386,3.121219318886157,272.1431256273244,1,7742,training
-B-1337,2-aminoanthracene,"InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2",YCSBALJAGZKWFF-UHFFFAOYSA-N,Nc1ccc2cc3ccccc3cc2c1,-5.1722,0.0,1,G1,193.249,3.575200000000001,65.86640000000001,15.0,1.0,1.0,1.0,0.0,72.0,3.0,0.0,0.0,3.0,26.02,88.1346228799801,2.474936442179002,640.957112138695,1,7742,training
-B-1338,"nicotinic acid, ethyl ester","InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3",XBLVHTDFJBKJLG-UHFFFAOYSA-N,CCOC(=O)c1cccnc1,-0.4313,0.0,1,G1,151.16499999999996,1.2583,40.193500000000014,11.0,3.0,0.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,39.19,65.02094477318394,2.6930079504145,233.10719092921437,1,7742,training
-B-1339,2-chloroiodobenzene,InChI=1S/C6H4ClI/c7-5-3-1-2-4-6(5)8/h1-4H,MPEOPBCQHNWNFB-UHFFFAOYSA-N,Clc1ccccc1I,-3.54,0.0,1,G1,238.455,2.9446000000000003,44.16900000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,66.99650746742228,3.134861511345448,164.63833891467198,1,7742,training
-B-1341,ethyl n-methylnitrosocarbamate,"InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3",CAUBWLYZCDDYEF-UHFFFAOYSA-N,CCOC(=O)N(C)N=O,-0.5528,0.0,1,G1,132.119,0.7561,30.57999999999999,9.0,4.0,0.0,5.0,2.0,52.0,0.0,0.0,0.0,0.0,58.97,52.53384637523883,3.583388067911339,114.38037532843023,1,7742,training
-B-1342,"1,2,4-tribromobenzene",InChI=1S/C6H3Br3/c7-4-1-2-5(8)6(9)3-4/h1-3H,FWAJPSIPOULHHH-UHFFFAOYSA-N,Brc1ccc(Br)c(Br)c1,-4.808,0.1549999999999998,2,G3,314.802,3.974100000000001,49.54200000000001,9.0,0.0,0.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,79.03404593642107,3.171678030440916,219.54299954784685,1,7742,training
-B-1343,dl-norleucine,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",LRQKBLKVPFOOQJ-UHFFFAOYSA-N,CCCCC(N)C(O)=O,-1.0453,0.00785,2,G3,131.17499999999998,0.5884999999999998,35.13619999999998,9.0,2.0,2.0,3.0,4.0,54.0,0.0,0.0,0.0,0.0,63.32,54.85960814906508,3.2659073992264416,93.05865002596164,1,7742,training
-B-1344,3-chloropentane,"InChI=1S/C5H11Cl/c1-3-5(6)4-2/h5H,3-4H2,1-2H3",CXQSCYIVCSCSES-UHFFFAOYSA-N,CCC(Cl)CC,-2.6307,0.0,1,G1,106.596,2.4138,30.222999999999985,6.0,0.0,0.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,0.0,44.502285712297656,2.7541847860376616,23.11941547876375,1,7742,training
-B-1345,1-penten-3-ol,"InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3",VHVMXWZXFBOANQ-UHFFFAOYSA-N,CCC(O)C=C,0.0193,0.0,1,G1,86.134,0.9433,26.494799999999987,6.0,1.0,1.0,1.0,2.0,36.0,0.0,0.0,0.0,0.0,20.23,38.30365020542773,2.964900494759057,41.20310343869659,1,7742,training
-B-1346,pyrrolidone,"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)",HNJBEVLQSNELDL-UHFFFAOYSA-N,O=C1CCCN1,1.07,0.99998008955,2,G2,85.10600000000001,-0.1036,22.2437,6.0,1.0,1.0,2.0,0.0,34.0,0.0,1.0,1.0,1.0,29.1,36.53963050114196,2.3673518510178746,61.94833690207419,1,7742,training
-B-1348,propylpropanedioic acid,"InChI=1S/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",VQDJODAWOFNASI-UHFFFAOYSA-N,CCCC(C(O)=O)C(O)=O,0.6803,0.0,1,G1,146.142,0.5719,33.66959999999999,10.0,2.0,2.0,4.0,4.0,58.0,0.0,0.0,0.0,0.0,74.6,58.47547330429214,3.981406257698735,126.68324254705824,1,7742,training
-B-1349,"1,3-benzenediol, 4,6-dinitro-","InChI=1S/C6H4N2O6/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2,9-10H",MBXIRNHACKAGPA-UHFFFAOYSA-N,Oc1cc(O)c(cc1[N+]([O-])=O)[N+]([O-])=O,-3.4086,0.0,1,G1,200.106,0.9142,43.08040000000001,14.0,6.0,2.0,8.0,2.0,74.0,1.0,0.0,0.0,1.0,126.74,76.32582206888858,3.4178886149330863,379.7779106905112,1,7742,training
-B-1350,"benzoic acid, 5-formyl-2-hydroxy-","InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)",UTCFOFWMEPQCSR-UHFFFAOYSA-N,OC(=O)c1cc(C=O)ccc1O,-2.6354,0.0,1,G1,166.13199999999998,0.9028999999999998,40.45360000000001,12.0,3.0,2.0,4.0,2.0,62.0,1.0,0.0,0.0,1.0,74.6,68.07279905276974,3.254192991842129,329.82978715700074,1,7742,training
-B-1351,pentylmalonic acid,"InChI=1S/C8H14O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)",LAWHHRXCBUNWFI-UHFFFAOYSA-N,CCCCCC(C(O)=O)C(O)=O,0.5921,0.0,1,G1,174.19599999999997,1.3521,42.9036,12.0,2.0,2.0,4.0,6.0,70.0,0.0,0.0,0.0,0.0,74.6,71.20535753308536,3.804899704733388,150.44079551951015,1,7742,training
-B-1352,2-methyl-3-hexanol,"InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3",RGRUUTLDBCWYBL-UHFFFAOYSA-N,CCCC(O)C(C)C,-1.3093,0.00535,2,G3,116.20399999999998,1.8034,35.75279999999999,8.0,1.0,1.0,1.0,3.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,3.170819357347939,50.34851554559677,1,7742,training
-B-1357,"benzenesulfonic acid, 3-(dimethylamino)-","InChI=1S/C8H11NO3S/c1-9(2)7-4-3-5-8(6-7)13(10,11)12/h3-6H,1-2H3,(H,10,11,12)",SOKSKPNEBIDBOU-UHFFFAOYSA-N,CN(C)c1cccc(c1)[S](O)(=O)=O,0.2983,0.0,1,G1,201.247,0.9993,50.583600000000025,13.0,3.0,1.0,5.0,2.0,72.0,1.0,0.0,0.0,1.0,57.61,77.54975702853417,3.212578736587859,397.6050956283562,1,7742,training
-B-1358,"2-furancarboxylic acid, 5-chloro-","InChI=1S/C5H3ClO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)/p-1",NNTBDUTXMIMRKK-UHFFFAOYSA-M,[O-]C(=O)c1oc(Cl)cc1,-1.7188,0.0,1,G1,145.52100000000002,0.2965,28.0485,9.0,3.0,0.0,4.0,1.0,48.0,1.0,0.0,0.0,1.0,53.27,55.849696577091855,2.977648531786832,227.8619085587166,1,7742,training
-B-1359,helicin,"InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1",BGOFCVIGEYGEOF-UJPOAAIJSA-N,OC[C@H]1O[C@@H](Oc2ccccc2C=O)[C@H](O)[C@@H](O)[C@@H]1O,-1.1985,0.0,1,G1,284.264,-1.3222000000000005,66.22470000000003,20.0,7.0,4.0,7.0,4.0,110.0,1.0,1.0,1.0,2.0,116.45,114.54571433458555,2.1705786914097764,461.7878229798333,1,7742,training
-B-1360,"3,4-dimethylbenzoic acid","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)/p-1",OPVAJFQBSDUNQA-UHFFFAOYSA-M,Cc1ccc(cc1C)C([O-])=O,-3.0653,0.0,1,G1,149.16899999999998,0.6669399999999999,40.24650000000001,11.0,2.0,0.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,40.13,65.48198531492656,3.1515496683060507,289.61424921780844,1,7742,training
-B-1361,m-nitrobenzyl alcohol,"InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2",CWNPOQFCIIFQDM-UHFFFAOYSA-N,OCc1cccc(c1)[N+]([O-])=O,-2.4142,0.0,1,G1,153.13699999999997,1.0871,39.01920000000002,11.0,3.0,1.0,4.0,2.0,58.0,1.0,0.0,0.0,1.0,63.37,63.243554708589386,3.0058892189147386,272.1431256273244,1,7742,training
-B-1362,p-cyanobenzoic acid,"InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)",ADCUEPOHPCPMCE-UHFFFAOYSA-N,OC(=O)c1ccc(cc1)C#N,-2.0885,0.0807500000000001,2,G3,147.13299999999998,1.2564799999999998,38.11630000000001,11.0,2.0,1.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,61.09,63.50962288199867,3.0316389681074445,307.8590974511937,1,7742,training
-B-1363,p-nitrobenzyl alcohol,"InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2",JKTYGPATCNUWKN-UHFFFAOYSA-N,OCc1ccc(cc1)[N+]([O-])=O,-1.8841,0.0,1,G1,153.13699999999997,1.0871,39.01920000000002,11.0,3.0,1.0,4.0,2.0,58.0,1.0,0.0,0.0,1.0,63.37,63.243554708589386,2.9138015626758045,254.8931256273244,1,7742,training
-B-1364,4-dimethylamino benzoic acid,"InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)",YDIYEOMDOWUDTJ-UHFFFAOYSA-N,CN(C)c1ccc(cc1)C(O)=O,-3.3979,0.0,1,G1,165.19199999999995,1.4508,47.72830000000002,12.0,2.0,1.0,3.0,2.0,64.0,1.0,0.0,0.0,1.0,40.54,71.24181898512994,2.92914559954076,277.08493892361554,1,7742,training
-B-1365,m-hydroxybenzyl alcohol,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2",OKVJCVWFVRATSG-UHFFFAOYSA-N,OCc1cccc(O)c1,-0.2678,0.0,1,G1,124.13899999999995,0.8844999999999998,34.029599999999995,9.0,2.0,2.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,40.46,53.3848127382856,2.9368661023365914,195.86256853719752,1,7742,training
-B-1366,"acetamide, 2-cyano-n-phenyl-","InChI=1S/C9H8N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6H2,(H,11,12)",XCTQPMCULSZKLT-UHFFFAOYSA-N,O=C(CC#N)Nc1ccccc1,-2.7275,0.0,1,G1,160.17600000000002,1.5387799999999998,45.30170000000002,12.0,2.0,1.0,3.0,2.0,60.0,1.0,0.0,0.0,1.0,52.89,70.6301934278073,2.541829961180196,300.0546159437918,1,7742,training
-B-1367,m-hydroxyphenylacetic acid,"InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",FVMDYYGIDFPZAX-UHFFFAOYSA-N,OC(=O)Cc1cccc(O)c1,0.8177,0.0,1,G1,152.149,1.0193,39.44660000000002,11.0,2.0,2.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,57.53,63.91127695272596,2.7909314514807626,267.7946100817276,1,7742,training
-B-1368,"1-pentanamine, n,n-dipentyl-","InChI=1S/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3",OOHAUGDGCWURIT-UHFFFAOYSA-N,CCCCCN(CCCCC)CCCCC,-4.0326,0.0,1,G1,227.43599999999995,4.859000000000005,75.01500000000007,16.0,1.0,0.0,1.0,12.0,98.0,0.0,0.0,0.0,0.0,3.24,103.60827429958545,3.57988974451701,98.82892142331043,1,7742,training
-B-1369,4-methylphenylisothiocyanate,"InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3",ABQKHKWXTUVKGF-UHFFFAOYSA-N,Cc1ccc(cc1)N=C=S,-4.7213,0.0,1,G1,149.218,2.7293200000000004,45.86500000000002,10.0,2.0,0.0,2.0,1.0,50.0,1.0,0.0,0.0,1.0,12.36,65.41539008135518,2.9960277321018163,257.0910097152755,1,7742,training
-B-1370,p-methylstyrene,"InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3",JLBJTVDPSNHSKJ-UHFFFAOYSA-N,Cc1ccc(C=C)cc1,-3.1232,0.0,1,G1,118.179,2.638020000000001,41.27000000000002,9.0,0.0,0.0,0.0,1.0,46.0,1.0,0.0,0.0,1.0,0.0,55.83662643050253,3.009781947786601,193.78322454352,1,7742,training
-B-1371,p-hydroxybenzyl alcohol,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",BVJSUAQZOZWCKN-UHFFFAOYSA-N,OCc1ccc(O)cc1,-1.2678,0.0,1,G1,124.13899999999995,0.8845000000000001,34.029599999999995,9.0,2.0,2.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,40.46,53.3848127382856,2.881555877646136,178.61256853719752,1,7742,training
-B-1373,"1,4-benzenedicarboxaldehyde",InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H,KUCOHFSKRZZVRO-UHFFFAOYSA-N,O=Cc1ccc(C=O)cc1,-2.8265,0.0,1,G1,134.134,1.3116,37.217000000000006,10.0,2.0,0.0,2.0,2.0,50.0,1.0,0.0,0.0,1.0,34.14,58.4843315483777,2.999871950290996,208.93943338088377,1,7742,training
-B-1374,methylbutyrate,"InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3",UUIQMZJEGPQKFD-UHFFFAOYSA-N,CCCC(=O)OC,-0.8331,0.515485016486631,3,G4,102.13299999999998,0.9595,26.923999999999985,7.0,2.0,0.0,2.0,2.0,42.0,0.0,0.0,0.0,0.0,26.3,43.47408681496663,3.002590528674132,59.10049400592805,1,7742,training
-B-1375,"1,2-propylene glycol diacetate","InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3",MLHOXUWWKVQEJB-UHFFFAOYSA-N,CC(COC(C)=O)OC(C)=O,-0.2046,0.0,1,G1,160.16899999999998,0.5011000000000001,37.861,11.0,4.0,0.0,4.0,3.0,64.0,0.0,0.0,0.0,0.0,52.6,65.47903837331049,3.4425479949638413,152.51956340253028,1,7742,training
-B-1376,"decanedioic acid, bis(2-ethoxyethyl) ester","InChI=1S/C18H34O6/c1-3-21-13-15-23-17(19)11-9-7-5-6-8-10-12-18(20)24-16-14-22-4-2/h3-16H2,1-2H3",UVRXDBUBNLXONB-UHFFFAOYSA-N,CCOCCOC(=O)CCCCCCCCC(=O)OCCOCC,-3.1972,0.0,1,G1,346.4640000000001,3.266600000000002,91.84000000000007,24.0,6.0,0.0,6.0,17.0,142.0,0.0,0.0,0.0,0.0,71.06,145.720492090687,3.2401387407628253,275.8841107235303,1,7742,training
-B-1377,diethyl azelate,"InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3",CQMYCPZZIPXILQ-UHFFFAOYSA-N,CCOC(=O)CCCCCCCC(=O)OCC,-2.99,0.0,1,G1,244.33099999999996,2.843300000000001,65.58500000000005,17.0,4.0,0.0,4.0,10.0,100.0,0.0,0.0,0.0,0.0,52.60000000000001,103.66869105969016,3.18321125293434,191.46500194404416,1,7742,training
-B-1378,methyl valerate,"InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3",HNBDRPTVWVGKBR-UHFFFAOYSA-N,CCCCC(=O)OC,-1.3606,0.0809016607074381,3,G5,116.15999999999998,1.3496,31.540999999999983,8.0,2.0,0.0,2.0,3.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936323,2.988598647973156,68.92878689342031,1,7742,training
-B-1379,"1,4-diiodobenzene",InChI=1S/C6H4I2/c7-5-1-2-6(8)4-3-5/h1-4H,LFMWZTSOMGDDJU-UHFFFAOYSA-N,Ic1ccc(I)cc1,-5.3723,0.0,1,G1,329.906,2.8958000000000013,51.87600000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,75.95507936158425,3.0324555320336755,145.38833891467198,1,7742,training
-B-1381,3-nonanol,"InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3",GYSCXPVAKHVAAY-UHFFFAOYSA-N,CCCCCCC(O)CC,-2.6608,0.0,1,G1,144.25799999999998,2.7277000000000013,45.05680000000002,10.0,1.0,1.0,1.0,6.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519842,2.8861627976234385,61.74860596185444,1,7742,training
-B-1383,"ethane, 1,2-diiodo-",InChI=1S/C2H4I2/c3-1-2-4/h1-2H2,GBBZLMLLFVFKJM-UHFFFAOYSA-N,ICCI,-3.2196,0.0,1,G1,281.862,1.8564,37.77400000000001,4.0,0.0,0.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,53.62786938431343,1.9747448713915892,6.0,1,7742,training
-B-1384,"3,3-dimethyl-1-butanol","InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3",DUXCSEISVMREAX-UHFFFAOYSA-N,CC(C)(C)CCO,-1.1308,0.3154,2,G3,102.177,1.4149,31.15779999999998,7.0,1.0,1.0,1.0,1.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,3.154490065368808,42.63193444574935,1,7742,training
-B-1385,"2,4-dimethyl-2-pentanol","InChI=1S/C7H16O/c1-6(2)5-7(3,4)8/h6,8H,5H2,1-4H3",FMLSQAUAAGVTJO-UHFFFAOYSA-N,CC(C)CC(C)(C)O,-0.9307,0.0173640113133137,3,G5,116.20399999999998,1.8034,35.75279999999999,8.0,1.0,1.0,1.0,2.0,50.0,0.0,0.0,0.0,0.0,20.23,51.7231374664052,3.388924101358251,59.277302439017085,1,7742,training
-B-1386,"urea, (1,1-dimethylpropyl)-","InChI=1S/C6H14N2O/c1-4-6(2,3)8-5(7)9/h4H2,1-3H3,(H3,7,8,9)",OVUWGANMOQIFHZ-UHFFFAOYSA-N,CCC(C)(C)NC(N)=O,-1.0142,0.0,1,G1,130.191,0.8433000000000002,37.08909999999999,9.0,1.0,2.0,3.0,2.0,54.0,0.0,0.0,0.0,0.0,55.12,55.61523658047711,3.713999809664675,109.6254878262668,1,7742,training
-B-1387,2-methyl-2-hexanol,"InChI=1S/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3",KRIMXCDMVRMCTC-UHFFFAOYSA-N,CCCCC(C)(C)O,-1.0784,0.0,1,G1,116.20399999999998,1.9475,35.822799999999994,8.0,1.0,1.0,1.0,3.0,50.0,0.0,0.0,0.0,0.0,20.23,51.7231374664052,3.1117661943884265,51.897390567231454,1,7742,training
-B-1388,2-methyl-2-heptanol,"InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3",ACBMYYVZWKYLIP-UHFFFAOYSA-N,CCCCCC(C)(C)O,-1.7168,0.0,1,G1,130.231,2.337600000000001,40.439800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.072989461365733,61.45811190640112,1,7742,training
-B-1390,methyl isobutyl ether,"InChI=1S/C5H12O/c1-5(2)4-6-3/h5H,4H2,1-3H3",ZYVYEJXMYBUCMN-UHFFFAOYSA-N,COCC(C)C,-0.9007,0.0,1,G1,88.15,1.2888000000000002,26.713999999999988,6.0,1.0,0.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,9.23,39.31256471492286,2.6272148478988635,25.11941547876375,1,7742,training
-B-1391,methoxyacetic acid,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",RMIODHQZRUFFFF-UHFFFAOYSA-N,COCC(O)=O,1.0454,0.0,1,G1,90.078,-0.2826,19.5118,6.0,2.0,1.0,3.0,2.0,36.0,0.0,0.0,0.0,0.0,46.53,35.53843633836942,2.831257109931365,50.0,1,7742,training
-B-1392,2-nitroethanol,"InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2",KIPMDPDAFINLIV-UHFFFAOYSA-N,OCC[N+]([O-])=O,1.0406,0.0,1,G1,91.066,-0.7445999999999999,18.9472,6.0,3.0,1.0,4.0,2.0,36.0,0.0,0.0,0.0,0.0,63.37,34.55140261692197,2.831257109931365,52.75488750216347,1,7742,training
-B-1393,ethyl isopropyl ether,"InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3",XSJVWZAETSBXKU-UHFFFAOYSA-N,CCOC(C)C,-0.5607,0.0053499999999999,2,G3,88.15,1.4313,26.761999999999983,6.0,1.0,0.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,9.23,39.31256471492286,2.6272148478988635,25.11941547876375,1,7742,training
-B-1395,3-chloroiodobenzene,InChI=1S/C6H4ClI/c7-5-2-1-3-6(8)4-5/h1-4H,JMLWXCJXOYDXRN-UHFFFAOYSA-N,Clc1cccc(I)c1,-3.55,0.0089999999999998,2,G3,238.455,2.9446000000000003,44.16900000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,66.99650746742228,3.077660437970554,168.38833891467198,1,7742,training
-B-1398,"1,3-benzenedimethanol","InChI=1S/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2",YWMLORGQOFONNT-UHFFFAOYSA-N,OCc1cccc(CO)c1,-0.2328,0.0,1,G1,138.166,0.6712,38.287600000000005,10.0,2.0,2.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,40.46,59.749754852682194,2.8711457287957725,188.9174941941729,1,7742,training
-B-1401,"2-propanol, 1,3-bis(3-methylbutoxy)-","InChI=1S/C13H28O3/c1-11(2)5-7-15-9-13(14)10-16-8-6-12(3)4/h11-14H,5-10H2,1-4H3",ARRCKRNGGJHASO-UHFFFAOYSA-N,CC(C)CCOCC(O)COCCC(C)C,-1.3662,0.0,1,G1,232.36399999999995,2.472700000000001,66.55480000000006,16.0,3.0,1.0,3.0,10.0,98.0,0.0,0.0,0.0,0.0,38.69,100.1398806117986,3.2103367863514576,130.11313276451386,1,7742,training
-B-1402,"hexanedioic acid, monoethyl ester","InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)",UZNLHJCCGYKCIL-UHFFFAOYSA-N,CCOC(=O)CCCCC(O)=O,-0.3602,0.0,1,G1,174.196,1.1945,42.73680000000001,12.0,3.0,1.0,4.0,6.0,70.0,0.0,0.0,0.0,0.0,63.6,71.52466901039624,3.19249928713208,153.1368500605771,1,7742,training
-B-1403,4-methyl-1-pentanol,"InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3",PCWGTDULNUVNBN-UHFFFAOYSA-N,CC(C)CCCO,-1.1286,0.0056999999999999,2,G3,102.177,1.4149,31.15779999999998,7.0,1.0,1.0,1.0,3.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,2.6782577431647265,33.16125945873016,1,7742,training
-B-1404,2-pentenoic acid,"InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-",YIYBQIKDCADOSF-ARJAWSKDSA-N,CC\C=C/C(O)=O,-0.2019,0.0,1,G1,100.117,1.0372,27.06679999999999,7.0,1.0,1.0,2.0,2.0,40.0,0.0,0.0,0.0,0.0,37.3,42.4651723054715,3.2641672832723474,84.08094399727418,1,7742,training
-B-1405,propyl isopropyl ether,"InChI=1S/C6H14O/c1-4-5-7-6(2)3/h6H,4-5H2,1-3H3",JIEJJGMNDWIGBJ-UHFFFAOYSA-N,CCCOC(C)C,-1.3373,0.0,1,G1,102.17699999999998,1.8214,31.378999999999984,7.0,1.0,0.0,1.0,3.0,44.0,0.0,0.0,0.0,0.0,9.23,45.67750682931947,2.678257743164726,33.16125945873016,1,7742,training
-B-1406,1-propylnitrate,"InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3",JNTOKFNBDFMTIV-UHFFFAOYSA-N,CCCO[N+]([O-])=O,-1.5044,0.0,1,G1,105.093,0.6047,23.237399999999997,7.0,3.0,0.0,4.0,3.0,42.0,0.0,0.0,0.0,0.0,52.37,41.18969470810743,2.8219389370591843,63.20035947603792,1,7742,training
-B-1407,3-bromopropanol,"InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2",RQFUZUMFPRMVDX-UHFFFAOYSA-N,OCCCBr,0.0093,0.0,1,G1,138.992,0.7637,25.49679999999999,5.0,1.0,1.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,20.23,40.13091661446014,2.19060968716425,14.364527976600282,1,7742,training
-B-1409,3-chloro-1-propanol,"InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2",LAMUXTNQCICZQX-UHFFFAOYSA-N,OCCCCl,0.4223,0.0,1,G1,94.541,0.6075999999999999,22.42279999999999,5.0,1.0,1.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,20.23,36.566635235700446,2.19060968716425,14.364527976600282,1,7742,training
-B-1410,"ethane, 1-chloro-2-methoxy-","InChI=1S/C3H7ClO/c1-5-3-2-4/h2-3H2,1H3",XTIGGAHUZJWQMD-UHFFFAOYSA-N,COCCCl,-0.0725,0.0,1,G1,94.541,0.8716,22.595999999999997,5.0,1.0,0.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,9.23,36.88594671301132,2.19060968716425,14.364527976600282,1,7742,training
-B-1411,5-methyl-2-hexanol,"InChI=1S/C7H16O/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3",ZDVJGWXFXGJSIU-UHFFFAOYSA-N,CC(C)CCC(C)O,-1.375,0.0,1,G1,116.20399999999998,1.8034,35.75279999999999,8.0,1.0,1.0,1.0,3.0,50.0,0.0,0.0,0.0,0.0,20.23,51.7231374664052,2.9278193611827583,40.34851554559677,1,7742,training
-B-1412,"3-isopentyloxy-propane-1,2-diol","InChI=1S/C8H18O3/c1-7(2)3-4-11-6-8(10)5-9/h7-10H,3-6H2,1-2H3",AIOHBDYXYKMBIF-UHFFFAOYSA-N,CC(C)CCOCC(O)CO,-1.2101,0.0,1,G1,162.22899999999998,0.4022999999999999,43.36660000000001,11.0,3.0,2.0,3.0,6.0,68.0,0.0,0.0,0.0,0.0,49.69,67.9958585625047,3.014446818437732,83.40635591286735,1,7742,training
-B-1413,"hexanedioic acid, dimethyl ester","InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3",UDSFAEKRVUSQDD-UHFFFAOYSA-N,COC(=O)CCCCC(=O)OC,-1.4629,0.3795041006701314,4,G5,174.196,0.8927999999999998,42.500000000000014,12.0,4.0,0.0,4.0,5.0,70.0,0.0,0.0,0.0,0.0,52.60000000000001,71.8439804877071,3.211729783466108,135.13685006057713,1,7742,training
-B-1414,methyl n-butyl ether,"InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3",CXBDYQVECUFKRK-UHFFFAOYSA-N,CCCCOC,-0.9907,0.0,1,G1,88.14999999999999,1.4329,26.78399999999999,6.0,1.0,0.0,1.0,3.0,38.0,0.0,0.0,0.0,0.0,9.23,39.31256471492286,2.3390923149762908,15.900134529890124,1,7742,training
-B-1415,ethyl propyl ether,"InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3",NVJUHMXYKCUMQA-UHFFFAOYSA-N,CCCOCC,-0.6806,0.0827826605569601,3,G5,88.14999999999999,1.4329,26.78399999999999,6.0,1.0,0.0,1.0,3.0,38.0,0.0,0.0,0.0,0.0,9.23,39.31256471492286,2.3390923149762908,15.900134529890124,1,7742,training
-B-1416,n-amyl acetate,"InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3",PGMYKACGEOXYJE-UHFFFAOYSA-N,CCCCCOC(C)=O,-1.8841,0.0,1,G1,130.18699999999998,1.7397,36.158,9.0,2.0,0.0,2.0,4.0,54.0,0.0,0.0,0.0,0.0,26.3,56.20397104375984,2.828868134909685,78.98533616859814,1,7742,training
-B-1417,"1,3-propanediol, diacetate","InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3",DSVGICPKBRQDDX-UHFFFAOYSA-N,CC(=O)OCCCOC(C)=O,-0.2046,0.0,1,G1,160.169,0.5026999999999999,37.883,11.0,4.0,0.0,4.0,4.0,64.0,0.0,0.0,0.0,0.0,52.6,65.47903837331049,3.0256083367235656,125.3759999531186,1,7742,training
-B-1418,1-heptyne,"InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",YVXHZKKCZYLQOP-UHFFFAOYSA-N,CCCCCC#C,-3.0099,0.0,1,G1,96.173,2.1999000000000004,32.97499999999998,7.0,0.0,0.0,0.0,3.0,40.0,0.0,0.0,0.0,0.0,0.0,45.92812910606846,2.599038279224843,56.92878689342031,1,7742,training
-B-1420,1-octyne,"InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3",UMIPWJGWASORKV-UHFFFAOYSA-N,CCCCCCC#C,-3.662,0.0,1,G1,110.2,2.5900000000000007,37.592,8.0,0.0,0.0,0.0,4.0,46.0,0.0,0.0,0.0,0.0,0.0,52.29307122046507,2.646949873687806,66.59772060569361,1,7742,training
-B-1421,n-tridecane,"InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",IIYFAKIEWZDVMP-UHFFFAOYSA-N,CCCCCCCCCCCCC,-7.5936,0.0,1,G1,184.367,5.317300000000005,62.13500000000006,13.0,0.0,0.0,0.0,10.0,80.0,0.0,0.0,0.0,0.0,0.0,85.11855640058886,2.758149818433293,66.10749561002055,1,7742,training
-B-1423,n-pentadecane,"InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3",YCOZIPAWZNQLMR-UHFFFAOYSA-N,CCCCCCCCCCCCCCC,-9.4464,0.0,1,G1,212.42099999999996,6.097500000000006,71.36900000000007,15.0,0.0,0.0,0.0,12.0,92.0,0.0,0.0,0.0,0.0,0.0,97.84844062938208,2.8079257388805243,84.21143267166839,1,7742,training
-B-1424,1-pentadecanol,"InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3",REIUXOLGHVXAEO-UHFFFAOYSA-N,CCCCCCCCCCCCCCCO,-6.3476,0.0312000000000001,2,G3,228.41999999999996,5.069900000000006,72.78080000000006,16.0,1.0,1.0,1.0,13.0,98.0,0.0,0.0,0.0,0.0,20.23,102.6426743815781,2.828262412638549,98.00257888348511,1,7742,training
-B-1425,hexacosane,"InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3",HMSWAIKSFDFLKN-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCCCCC,-8.3339,0.0080499999999998,2,G3,366.7180000000002,10.388599999999991,122.15600000000012,26.0,0.0,0.0,0.0,23.0,158.0,0.0,0.0,0.0,0.0,0.0,167.86280388774483,2.94691201256248,196.0782000346156,1,7742,training
-B-1426,hexatriacontane,"InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3",YDLYQMBWCWFRAI-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,-8.4746,0.0,1,G1,506.9880000000006,14.289599999999968,168.32599999999962,36.0,0.0,0.0,0.0,33.0,218.0,0.0,0.0,0.0,0.0,0.0,231.51222503171093,3.000382126868542,311.9474732050232,1,7742,training
-B-1427,"1,1,1,2-tetrachloroethane","InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2",QVLAWKAXOMEXPM-UHFFFAOYSA-N,ClCC(Cl)(Cl)Cl,-2.1955,0.0077499999999999,2,G3,167.85,2.5954000000000006,31.01,6.0,0.0,0.0,4.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,56.31725804975285,3.168489872670569,35.30296890880646,1,7742,training
-B-1429,"acetic acid, dibromo-","InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)",SIEILFNCEFEENQ-UHFFFAOYSA-N,OC(=O)C(Br)Br,0.9861,0.0,1,G1,217.844,1.1869,29.2778,6.0,1.0,1.0,4.0,1.0,36.0,0.0,0.0,0.0,0.0,37.3,51.79504420574866,3.2575861612334887,60.568425030288566,1,7742,training
-B-1430,sulfasomizole,"InChI=1S/C10H11N3O2S2/c1-7-6-10(16-12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6,13H,11H2,1H3",JVYKJZPZFIUYAB-UHFFFAOYSA-N,Cc1cc(N[S](=O)(=O)c2ccc(N)cc2)sn1,-1.0762,0.0,1,G1,269.351,1.83452,68.51390000000002,17.0,5.0,2.0,7.0,3.0,90.0,2.0,0.0,0.0,2.0,85.08,103.50506945329684,2.276726283674452,617.2554968564319,1,7742,training
-B-1432,tetramethylurea,InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3,AVQQQNCBBIEMEU-UHFFFAOYSA-N,CN(C)C(=O)N(C)C,0.9349,0.0,1,G1,116.164,0.2296,32.76999999999998,8.0,1.0,0.0,3.0,0.0,48.0,0.0,0.0,0.0,0.0,23.550000000000004,49.88020892586648,3.65123357893369,78.42945954287093,1,7742,training
-B-1433,tetrachlorophthalic acid,"InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)",WZHHYIOUKQNLQM-UHFFFAOYSA-N,OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=O,-1.9264,0.0,1,G1,303.9120000000001,3.6966,60.4006,16.0,2.0,2.0,8.0,2.0,86.0,1.0,0.0,0.0,1.0,74.6,109.28586396029642,3.8318799145935873,452.5470570439152,1,7742,training
-B-1436,"4(1h)-pyrimidinone, 2,3-dihydro-5-methyl-2-thiox","InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",ZLAQATDNGLKIEV-UHFFFAOYSA-N,CC1=CNC(=S)NC1=O,-2.4461,0.0,1,G1,142.18300000000002,0.74091,36.9844,9.0,2.0,2.0,4.0,0.0,48.0,1.0,0.0,0.0,1.0,48.65,56.75594354303524,3.523897718994017,311.2243004823359,1,7742,training
-B-1441,p-benzoquinone oxime,"InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H",JSTCPNFNKICNNO-UHFFFAOYSA-N,Oc1ccc(cc1)N=O,-1.5462,0.0,1,G1,123.111,1.7900999999999998,33.561800000000005,9.0,3.0,1.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,49.66,51.920368855923456,3.0097819477866,204.80277455217384,1,7742,training
-B-1442,isopropyl propionate,"InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3",IJMWOMHMDSDKGK-UHFFFAOYSA-N,CCC(=O)OC(C)C,-1.2906,0.0,1,G1,116.15999999999998,1.348,31.518999999999984,8.0,2.0,0.0,2.0,2.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936323,3.2455794433140843,76.59772060569361,1,7742,training
-B-1444,ethyl t-butyl ether,"InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",NUMQCACRALPSHD-UHFFFAOYSA-N,CCOC(C)(C)C,-0.9302,0.3522024006499999,2,G3,102.177,1.8214,31.37899999999998,7.0,1.0,0.0,1.0,1.0,44.0,0.0,0.0,0.0,0.0,9.23,45.67750682931947,3.154490065368808,42.63193444574935,1,7742,training
-B-1446,"1,3-diacetylurea","InChI=1S/C5H8N2O3/c1-3(8)6-5(10)7-4(2)9/h1-2H3,(H2,6,7,8,9,10)",UJQLDFMZDSDZEY-UHFFFAOYSA-N,CC(=O)NC(=O)NC(C)=O,-0.3137,0.0,1,G1,144.12999999999997,-0.6214,33.029399999999995,10.0,3.0,2.0,5.0,0.0,56.0,0.0,0.0,0.0,0.0,75.27000000000001,57.78331015276336,3.6488831196816527,157.73187676776786,1,7742,training
-B-1447,tridecanoic acid,"InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)",SZHOJFHSIKHZHA-UHFFFAOYSA-N,CCCCCCCCCCCCC(O)=O,-3.8126,0.0,1,G1,214.349,4.382000000000003,64.09680000000006,15.0,1.0,1.0,2.0,11.0,90.0,0.0,0.0,0.0,0.0,37.3,94.07431225282866,2.894680969467644,143.47137920080513,1,7742,training
-B-1448,thiometon,"InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3",OPASCBHCTNRLRM-UHFFFAOYSA-N,CCSCCS[P](=S)(OC)OC,-3.0905,0.0,1,G1,246.359,2.990000000000001,63.76000000000004,12.0,5.0,0.0,6.0,7.0,74.0,0.0,0.0,0.0,0.0,18.46,88.07911457776108,3.5223947479401634,145.72862410467505,1,7742,training
-B-1449,fluoroacetamide,"InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)",FVTWJXMFYOXOKK-UHFFFAOYSA-N,NC(=O)CF,1.1132,0.0,1,G1,77.05799999999999,-0.5588000000000002,15.1694,5.0,1.0,1.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,43.09,28.77114134220887,2.847378923087672,44.912609383243264,1,7742,training
-B-1451,acetyl benzoyl peroxide,"InChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3",PDAVOLCVHOKLEO-UHFFFAOYSA-N,CC(=O)OOC(=O)c1ccccc1,-2.4502,0.0,1,G1,180.159,1.3215,43.62350000000002,13.0,4.0,0.0,4.0,1.0,68.0,1.0,0.0,0.0,1.0,52.6,75.00565943752639,2.544573341953591,304.6505572752991,1,7742,training
-B-1452,4-propylphenol,"InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3",KLSLBUSXWBJMEC-UHFFFAOYSA-N,CCCc1ccc(O)cc1,-2.0276,0.0,1,G1,136.19399999999996,2.3447000000000005,42.10180000000002,10.0,1.0,1.0,1.0,2.0,54.0,1.0,0.0,0.0,1.0,20.23,61.3204632148828,2.693803452362809,188.3881691811921,1,7742,training
-B-1454,"1,3,5-triazin-2(1h)-one, 4,6-diamino-","InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",MASBWURJQFFLOO-UHFFFAOYSA-N,NC1=NC(=O)N=C(N)N1,-3.2291,0.0,1,G1,127.107,-1.6707,31.477500000000003,9.0,5.0,3.0,6.0,0.0,48.0,1.0,0.0,0.0,1.0,110.68,49.9316505564057,3.332334626732985,241.9007718109344,1,7742,training
-B-1456,"1,3-dioxalane",InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2,WNXJIVFYUVYPPR-UHFFFAOYSA-N,C1COCO1,1.1303,0.0,1,G1,74.079,-0.0092999999999999,16.771000000000004,5.0,2.0,0.0,2.0,0.0,30.0,0.0,1.0,1.0,1.0,18.46,30.690394562107297,2.083333333333333,16.464393446710154,1,7742,training
-B-1457,5-aminopentanoic acid,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",JJMDCOVWQOJGCB-UHFFFAOYSA-N,NCCCCC(O)=O,0.9313,0.0,1,G1,117.14799999999998,0.2000000000000001,30.54119999999999,8.0,2.0,2.0,3.0,4.0,48.0,0.0,0.0,0.0,0.0,63.32,48.49466603466847,2.822354554248032,72.82892142331043,1,7742,training
-B-1458,l-homoserine,"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1",UKAUYVFTDYCKQA-VKHMYHEASA-N,N[C@@H](CCO)C(O)=O,0.924,0.0,1,G1,119.11999999999998,-1.2193000000000005,27.313999999999997,8.0,3.0,3.0,4.0,3.0,48.0,0.0,0.0,0.0,0.0,83.55000000000001,46.92395767246788,3.318087197283996,83.35260810785708,1,7742,training
-B-1459,simetone,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)",HKAMKLBXTLTVCN-UHFFFAOYSA-N,CCNc1nc(NCC)nc(OC)n1,-1.7898,0.0,1,G1,197.242,0.7437999999999999,54.70640000000002,14.0,6.0,2.0,6.0,5.0,78.0,1.0,0.0,0.0,1.0,71.96000000000001,83.1283272310425,2.8800387311360462,266.8101696986081,1,7742,training
-B-1462,dibutyl dichloro tin,"InChI=1S/2C4H9.2ClH.Sn/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;2*1H;/q;;;;+2/p-2",RJGHQTVXGKYATR-UHFFFAOYSA-L,CCCC[Sn](Cl)(Cl)CCCC,-3.5188,0.0,1,G1,303.84900000000016,4.506400000000004,56.89000000000004,11.0,0.0,0.0,3.0,6.0,68.0,0.0,0.0,0.0,0.0,0.0,81.95465727676928,3.4340255805815305,84.09284782231803,1,7742,training
-B-1463,"ethane, 1,2-dibromo-1,2-dichloro-",InChI=1S/C2H2Br2Cl2/c3-1(5)2(4)6/h1-2H,RJMDFMUPJANPGX-UHFFFAOYSA-N,ClC(Br)C(Cl)Br,-2.5644,0.0,1,G1,256.752,2.9060000000000006,37.136,6.0,0.0,0.0,4.0,1.0,38.0,0.0,0.0,0.0,0.0,0.0,63.44582080727223,2.993497243478473,30.52932501298081,1,7742,training
-B-1464,"acetamide, 2,2-dichloro-","InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)",WCGGWVOVFQNRRS-UHFFFAOYSA-N,NC(=O)C(Cl)Cl,-0.2558,0.0,1,G1,127.958,0.2754,24.6884,6.0,1.0,1.0,4.0,1.0,36.0,0.0,0.0,0.0,0.0,43.09,45.21213839304599,3.2575861612334887,62.568425030288566,1,7742,training
-B-1465,1-nitroso-1-methylurea,"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",ZRKWMRDKSOPRRS-UHFFFAOYSA-N,CN(N=O)C(N)=O,-0.8548,0.0,1,G1,103.081,-0.3216999999999998,23.1414,7.0,3.0,1.0,5.0,1.0,40.0,0.0,0.0,0.0,0.0,75.75999999999999,40.03030761395146,3.551713608029699,90.93569696954752,1,7742,training
-B-1466,"d-glucose, 2-deoxy-2-[(ethoxycarbonyl)amino]-","InChI=1S/C9H17NO7/c1-2-17-9(16)10-5(3-11)7(14)8(15)6(13)4-12/h3,5-8,12-15H,2,4H2,1H3,(H,10,16)/t5-,6+,7+,8+/m0/s1",HFLAZFSCYHSMQS-LXGUWJNJSA-N,CCOC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,0.1139,0.0,1,G1,251.235,-2.6249999999999987,55.11590000000003,17.0,7.0,5.0,8.0,7.0,100.0,0.0,0.0,0.0,0.0,136.32,97.82217456498891,4.434827287389607,247.49886832260796,1,7742,training
-B-1468,4-methyl-1-pentene,"InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3",WSSSPWUEQFSQQG-UHFFFAOYSA-N,CC(C)CC=C,-3.2439,0.0742308341999997,2,G3,84.16199999999999,2.2185,29.651999999999983,6.0,0.0,0.0,0.0,2.0,36.0,0.0,0.0,0.0,0.0,0.0,39.874358567628335,2.8141442217770303,35.302968908806456,1,7742,training
-B-1472,"2(1h)-pyridinone, 1-methyl-","InChI=1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3",DVVGIUUJYPYENY-UHFFFAOYSA-N,CN1C=CC=CC1=O,0.9621,0.0,1,G1,109.128,0.3852999999999998,31.68299999999999,8.0,2.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,22.0,47.38748680147917,3.3466073908691203,225.97018649302456,1,7742,training
-B-1474,"benzenamine, n,3-dimethyl-","InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3",FBGJJTQNZVNEQU-UHFFFAOYSA-N,CNc1cccc(C)c1,-2.05,0.0,1,G1,121.18299999999998,2.03672,40.72570000000001,9.0,1.0,1.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,12.03,55.71114953189822,2.9368661023365914,193.51405299160075,1,7742,training
-B-1476,3-ethyl-5-methylphenol,"InChI=1S/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3",XTCHLXABLZQNNN-UHFFFAOYSA-N,CCc1cc(C)cc(O)c1,-1.7696,0.0,1,G1,136.194,2.26302,42.22180000000002,10.0,1.0,1.0,1.0,1.0,54.0,1.0,0.0,0.0,1.0,20.23,61.3204632148828,3.061688151345299,207.9199174332444,1,7742,training
-B-1477,5-methyl-2-nitrophenol,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",NQXUSSVLFOBRSE-UHFFFAOYSA-N,Cc1ccc(c(O)c1)[N+]([O-])=O,-2.7505,0.0,1,G1,153.137,1.6088199999999997,39.49820000000002,11.0,3.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,63.37,63.243554708589386,3.1960696621259204,295.7372022742227,1,7742,training
-B-1478,4-hydroxypteridine,"InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",UWWUXWWWOUNMKW-UHFFFAOYSA-N,O=C1N=CNc2nccnc12,-1.4716,0.0,1,G1,148.12499999999997,-0.2868999999999999,37.9537,11.0,4.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,71.53,61.15318167506198,3.0307899009392414,430.28037088475946,1,7742,training
-B-1479,2-pteridinamine,"InChI=1S/C6H5N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",HYCZDWGCJOEHBO-UHFFFAOYSA-N,Nc1ncc2nccnc2n1,-2.2979,0.0,1,G1,147.141,0.0019999999999998,39.540400000000005,11.0,5.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,77.58,62.33155027203094,2.828901215620696,385.3843558687884,1,7742,training
-B-1481,1-methyl uric acid,"InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)",QFDRTQONISXGJA-UHFFFAOYSA-N,CN1C(=O)NC2=C(NC(=O)N2)C1=O,-1.5614,0.0,1,G1,182.139,-1.7568,44.7811,13.0,4.0,3.0,7.0,0.0,68.0,2.0,0.0,0.0,2.0,103.51,70.04065191620926,3.1928379794973214,625.5923872590882,1,7742,training
-B-1482,"thiourea, 3-(nitrophenyl)-","InChI=1S/C7H7N3O2S/c8-7(13)9-5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9,13)",HQEMUQNZGCZHHN-UHFFFAOYSA-N,NC(=S)Nc1cccc(c1)[N+]([O-])=O,-1.4499,0.0,1,G1,197.219,1.2503,53.5045,13.0,3.0,2.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,81.19,79.697854084219,2.9143561914867706,353.34582078313053,1,7742,training
-B-1484,anthracene-9-carboxylic acid,"InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)",XGWFJBFNAQHLEF-UHFFFAOYSA-N,OC(=O)c1c2ccccc2cc3ccccc13,-3.4174,0.0,1,G1,222.243,3.691200000000001,68.41330000000002,17.0,1.0,1.0,2.0,1.0,82.0,3.0,0.0,0.0,3.0,37.3,98.11543014960378,2.606456150492522,675.1558752388429,1,7742,training
-B-1488,"2,4,6-tri(tert-butyl)phenol","InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3",PFEFOYRSMXVNEL-UHFFFAOYSA-N,CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-3.875,1.3723422575500002,2,G2,262.43699999999995,5.284700000000005,84.20680000000007,19.0,1.0,1.0,1.0,0.0,108.0,1.0,0.0,0.0,1.0,20.23,118.60494224445225,3.676482813059605,426.929479764728,1,7742,training
-B-1489,bensulide,"InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3",RRNIZKPFKNDSRS-UHFFFAOYSA-N,CC(C)O[P](=S)(OC(C)C)SCCN[S](=O)(=O)c1ccccc1,-4.2014,0.0,1,G1,397.52400000000006,3.7726000000000015,100.81550000000004,23.0,6.0,1.0,9.0,10.0,132.0,1.0,0.0,0.0,1.0,64.63,148.05362106327618,2.553910805634569,606.169366771198,1,7742,training
-B-1492,hexaethyl tetraphosphate,"InChI=1S/C12H30O13P4/c1-7-17-26(13,18-8-2)23-28(15,21-11-5)25-29(16,22-12-6)24-27(14,19-9-3)20-10-4/h7-12H2,1-6H3",DAJYZXUXDOSMCG-UHFFFAOYSA-N,CCO[P](=O)(OCC)O[P](=O)(OCC)O[P](=O)(OCC)O[P](=O)(OCC)OCC,0.2956,0.0,1,G1,506.2550000000003,5.687600000000006,103.43700000000008,29.0,13.0,0.0,17.0,18.0,176.0,0.0,0.0,0.0,0.0,151.35,170.9739640496545,5.88708098496001,579.7057510019242,1,7742,training
-B-1493,n-ethyl-n-nitrosourea,"InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)",FUSGACRLAFQQRL-UHFFFAOYSA-N,CCN(N=O)C(N)=O,-0.9547,0.0,1,G1,117.108,0.0684000000000001,27.758399999999995,8.0,3.0,1.0,5.0,2.0,46.0,0.0,0.0,0.0,0.0,75.75999999999999,46.39524972834807,3.692337093753961,102.70165766734146,1,7742,training
-B-1495,"propanedioic acid, heptyl-","InChI=1S/C10H18O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-7H2,1H3,(H,11,12)(H,13,14)",YSFZWUJOBANROZ-UHFFFAOYSA-N,CCCCCCCC(C(O)=O)C(O)=O,-2.0411,0.0,1,G1,202.25,2.1323000000000003,52.13760000000003,14.0,2.0,2.0,4.0,8.0,82.0,0.0,0.0,0.0,0.0,74.6,83.9352417618786,3.622554555305487,174.56101971664077,1,7742,training
-B-1496,octylmalonic acid,"InChI=1S/C11H20O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)",QJGNSTCICFBACB-UHFFFAOYSA-N,CCCCCCCCC(C(O)=O)C(O)=O,-2.92,0.0,1,G1,216.277,2.5224,56.75460000000003,15.0,2.0,2.0,4.0,9.0,88.0,0.0,0.0,0.0,0.0,74.6,90.3001838762752,3.5480303389238355,186.7646023491586,1,7742,training
-B-1498,1-chloro-2-fluoroethane,InChI=1S/C2H4ClF/c3-1-2-4/h1-2H2,VEZJSKSPVQQGIS-UHFFFAOYSA-N,FCCCl,-0.5291,0.0,1,G1,82.505,1.1947,16.695,4.0,0.0,0.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,29.57299477203406,1.9747448713915892,8.0,1,7742,training
-B-1499,2-methyl-1-pentene,"InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3",WWUVJRULCWHUSA-UHFFFAOYSA-N,CCCC(C)=C,-3.033,0.0,1,G1,84.16199999999999,2.3626000000000005,29.721999999999984,6.0,0.0,0.0,0.0,2.0,36.0,0.0,0.0,0.0,0.0,0.0,39.87435856762834,2.831257109931365,44.0,1,7742,training
-B-1501,"2,5-dimethyl-2,4-hexadiene","InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3",DZPCYXCBXGQBRN-UHFFFAOYSA-N,CC(C)=CC=C(C)C,-3.537,0.0,1,G1,110.2,2.918800000000002,38.862,8.0,0.0,0.0,0.0,1.0,46.0,0.0,0.0,0.0,0.0,0.0,51.914639764237286,3.760065916884882,92.0,1,7742,training
-B-1504,o-chloroanisole,"InChI=1S/C7H7ClO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3",QGRPVMLBTFGQDQ-UHFFFAOYSA-N,COc1ccccc1Cl,-2.4639,0.0,1,G1,142.58499999999998,2.3486,38.00400000000001,9.0,1.0,0.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,9.23,59.213156690282126,3.0065240073265844,197.86256853719752,1,7742,training
-B-1505,"2-amino-4,6-dimethylpyrimidine","InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)",IDQNBVFPZMCDDN-UHFFFAOYSA-N,Cc1cc(C)nc(N)n1,-0.4884,0.0,1,G1,123.15900000000002,0.6756399999999999,35.91839999999999,9.0,3.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,51.8,53.94047400719592,3.165670309917317,169.06517765499825,1,7742,training
-B-1508,"9,10-dihydrophenanthrene","InChI=1S/C14H12/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-8H,9-10H2",XXPBFNVKTVJZKF-UHFFFAOYSA-N,C1Cc2ccccc2c3ccccc13,-4.6347,0.0,1,G1,180.25,3.452200000000002,59.28600000000003,14.0,0.0,0.0,0.0,0.0,68.0,2.0,0.0,1.0,3.0,0.0,84.21255040082498,2.287583078364964,423.4694559572399,1,7742,training
-B-1509,"benzoic acid, 2-benzoylhydrazide","InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)",GRRIYLZJLGTQJX-UHFFFAOYSA-N,O=C(NNC(=O)c1ccccc1)c2ccccc2,-1.5883,0.0,1,G1,240.26200000000003,1.7614,67.81640000000003,18.0,2.0,2.0,4.0,2.0,90.0,2.0,0.0,0.0,2.0,58.2,104.61128614189282,1.929663043511077,486.7351541205121,1,7742,training
-B-1511,"phosphoric acid, diethyl propyl ester","InChI=1S/C7H17O4P/c1-4-7-11-12(8,9-5-2)10-6-3/h4-7H2,1-3H3",IHPUVAUZMHQZSK-UHFFFAOYSA-N,CCCO[P](=O)(OCC)OCC,0.4063,0.0,1,G1,196.183,2.594100000000001,47.10150000000003,12.0,4.0,0.0,5.0,7.0,74.0,0.0,0.0,0.0,0.0,44.760000000000005,73.81915007720491,3.8988495245519545,138.34180215676218,1,7742,training
-B-1512,tributylphosphine oxide,"InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3",MNZAKDODWSQONA-UHFFFAOYSA-N,CCCC[P](=O)(CCCC)CCCC,-0.5932,0.0,1,G1,218.3209999999999,4.749800000000005,66.93150000000006,14.0,1.0,0.0,2.0,9.0,86.0,0.0,0.0,0.0,0.0,17.07,90.04321418628562,3.965945885084293,137.17533939802803,1,7742,training
-B-1513,diethyl glutarate,"InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3",OUWSNHWQZPEFEX-UHFFFAOYSA-N,CCOC(=O)CCCC(=O)OCC,-1.3297,0.0,1,G1,188.223,1.2829000000000002,47.117000000000026,13.0,4.0,0.0,4.0,6.0,76.0,0.0,0.0,0.0,0.0,52.60000000000001,78.2089226021037,3.334857361032243,146.99763683370963,1,7742,training
-B-1515,calcium methionate,"InChI=1S/CH4O6S2.Ca/c2-8(3,4)1-9(5,6)7;/h1H2,(H,2,3,4)(H,5,6,7);/q;+2/p-2",RPHZRUDLEUBFCM-UHFFFAOYSA-L,[Ca++].[O-][S](=O)(=O)C[S]([O-])(=O)=O,0.1255,0.0,1,G1,214.233,-2.3465,30.0154,10.0,6.0,0.0,9.0,2.0,56.0,0.0,0.0,0.0,0.0,114.39999999999998,88.11229104313496,0.0,240.869677188533,1,7742,training
-B-1516,4-penten-1-ol,"InChI=1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2",LQAVWYMTUMSFBE-UHFFFAOYSA-N,OCCCC=C,-0.1793,0.0146499999999999,2,G3,86.134,0.9449,26.51679999999999,6.0,1.0,1.0,1.0,3.0,36.0,0.0,0.0,0.0,0.0,20.23,38.303650205427736,2.4884037718761123,32.919684538544,1,7742,training
-B-1517,"4,4'-oxydi-2-butanol","InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3",AFSYRVDDZGJTIL-UHFFFAOYSA-N,CC(O)CCOCCC(C)O,0.7899,0.0,1,G1,162.229,0.5448,43.414600000000014,11.0,3.0,2.0,3.0,6.0,68.0,0.0,0.0,0.0,0.0,49.69,67.9958585625047,2.909205095488745,71.40635591286735,1,7742,training
-B-1518,"1,12-dodecanedicarboxylic acid","InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)",HQHCYKULIHKCEB-UHFFFAOYSA-N,OC(=O)CCCCCCCCCCCCC(O)=O,-3.1112,0.0,1,G1,258.35799999999995,3.836800000000003,70.67560000000005,18.0,2.0,2.0,4.0,13.0,106.0,0.0,0.0,0.0,0.0,74.6,109.39501021946504,2.985815595945486,201.8338811517707,1,7742,training
-B-1519,"1,3-dioxolane, 2-(1-methylethyl)-","InChI=1S/C6H12O2/c1-5(2)6-7-3-4-8-6/h5-6H,3-4H2,1-2H3",SMYRHRFGKYUCFB-UHFFFAOYSA-N,CC(C)C1OCCO1,-0.0651,0.0,1,G1,116.16,1.0153,30.529999999999983,8.0,2.0,0.0,2.0,1.0,48.0,0.0,1.0,1.0,1.0,18.46,49.78522090529712,2.242040082092553,64.92878689342032,1,7742,training
-B-1522,"1h-purine-2,6-dione, 3,7-dihydro-1,3,8-trimethyl","InChI=1S/C8H10N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)",WZBKGWBHAPBSBF-UHFFFAOYSA-N,CN1C(=O)N(C)c2nc(C)[nH]c2C1=O,-0.7276,0.0,1,G1,194.194,-0.7312800000000006,51.31270000000001,14.0,5.0,1.0,6.0,0.0,74.0,2.0,0.0,0.0,2.0,72.68,78.81898553155402,3.1743854173727075,616.5285919942219,1,7742,training
-B-1523,"1h-purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetrame",InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3,LFHHOHMIVKIHMG-UHFFFAOYSA-N,CN1C(=O)N(C)c2nc(C)n(C)c2C1=O,-1.4493,0.0,1,G1,208.221,-0.7208800000000009,55.93300000000002,15.0,6.0,0.0,6.0,0.0,80.0,2.0,0.0,0.0,2.0,61.82,85.39389913254594,3.225307810144424,659.2728980586446,1,7742,training
-B-1524,"l-tyrosine, n-acetyl-, ethyl ester","InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1",SKAWDTAMLOJQNK-LBPRGKRZSA-N,CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O,-1.8586,0.0,1,G1,251.282,1.0025,66.04850000000003,18.0,4.0,2.0,5.0,5.0,98.0,1.0,0.0,0.0,1.0,75.63,105.7666832856717,2.736963200997206,413.50435010953953,1,7742,training
-B-1525,methoproptryne,"InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)",DDUIUBPJPOKOMV-UHFFFAOYSA-N,COCCCNc1nc(NC(C)C)nc(SC)n1,-2.9284,0.0,1,G1,271.39,1.8622,75.34940000000005,18.0,7.0,2.0,7.0,8.0,102.0,1.0,0.0,0.0,1.0,71.96000000000001,112.34626359959756,2.6443398442437664,361.2868506482141,1,7742,training
-B-1526,"2,4-bis((3-methoxypropyl)amino)-6-(methylthio)-s","InChI=1S/C12H23N5O2S/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)",FBMDQVBGIYSDTI-UHFFFAOYSA-N,COCCCNc1nc(NCCCOC)nc(SC)n1,-3.4792,0.0,1,G1,301.416,1.4903000000000002,81.57340000000003,20.0,8.0,2.0,8.0,11.0,114.0,1.0,0.0,0.0,1.0,81.19,123.82475094350104,2.5085339422222166,350.6153563417272,1,7742,training
-B-1527,lorazepam,"InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)",DIWRORZWFLOCLC-UHFFFAOYSA-N,OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O,-3.6036,0.0,1,G1,321.163,3.101300000000001,83.17950000000002,21.0,3.0,2.0,6.0,1.0,106.0,2.0,0.0,1.0,3.0,61.690000000000005,130.58496549069287,2.26892535252096,759.0888790908208,1,7742,training
-B-1529,kebuzone,"InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3",LGYTZKPVOAIUKX-UHFFFAOYSA-N,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,-3.2676,0.0,1,G1,322.36400000000003,2.966800000000001,91.26100000000004,24.0,3.0,0.0,5.0,5.0,122.0,2.0,1.0,1.0,3.0,57.690000000000005,140.01163063358106,2.00786058016812,701.1960723848598,1,7742,training
-B-1530,"phosphonic acid, (trichloromethyl)-, diethyl est","InChI=1S/C5H10Cl3O3P/c1-3-10-12(9,11-4-2)5(6,7)8/h3-4H2,1-2H3",RVAQSYWDOSHWGP-UHFFFAOYSA-N,CCO[P](=O)(OCC)C(Cl)(Cl)Cl,-1.7541,0.0,1,G1,255.465,3.5802000000000023,51.14850000000003,12.0,3.0,0.0,7.0,4.0,74.0,0.0,0.0,0.0,0.0,35.53,86.79884904142261,4.508862526355485,169.26748332105768,1,7742,training
-B-1532,allylidenediacetate,"InChI=1S/C7H10O4/c1-4-7(10-5(2)8)11-6(3)9/h4,7H,1H2,2-3H3",TXECTBGVEUDNSL-UHFFFAOYSA-N,CC(=O)OC(OC(C)=O)C=C,-1.2449,0.0,1,G1,158.153,0.6247,37.517,11.0,4.0,0.0,4.0,3.0,62.0,0.0,0.0,0.0,0.0,52.6,64.78943534112624,3.853125001001168,157.27938714610153,1,7742,training
-B-1533,"acetamide, n,n'-1,2-ethanediylbis-","InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10)",WNYIBZHOMJZDKN-UHFFFAOYSA-N,CC(=O)NCCNC(C)=O,0.6755,0.0,1,G1,144.17399999999998,-0.7414000000000003,37.3674,10.0,2.0,2.0,4.0,3.0,58.0,0.0,0.0,0.0,0.0,58.2,59.9867301671162,3.0550899395377584,117.70950594454668,1,7742,training
-B-1536,"benzenemethanol, 4-bromo-","InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2",VEDDBHYQWFOITD-UHFFFAOYSA-N,OCc1ccc(Br)cc1,-1.9295,0.0,1,G1,187.036,1.9414,40.06480000000002,9.0,1.0,1.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,20.23,62.45812659173094,2.881555877646136,180.61256853719752,1,7742,training
-B-1537,p-chlorobenzyl alcohol,"InChI=1S/C7H7ClO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2",PTHGDVCPCZKZKR-UHFFFAOYSA-N,OCc1ccc(Cl)cc1,-1.7561,0.0,1,G1,142.585,1.8323,37.374800000000015,9.0,1.0,1.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,20.23,58.89384521297126,2.881555877646136,180.61256853719752,1,7742,training
-B-1539,"2,4,6-triethoxy-s-triazine","InChI=1S/C9H15N3O3/c1-4-13-7-10-8(14-5-2)12-9(11-7)15-6-3/h4-6H2,1-3H3",ZLKYBXDNXFQYDL-UHFFFAOYSA-N,CCOc1nc(OCC)nc(OCC)n1,-1.4838,0.0,1,G1,213.237,1.0677,53.33400000000003,15.0,6.0,0.0,6.0,6.0,84.0,1.0,0.0,0.0,1.0,66.36,88.62063543723677,2.8597435823891235,246.6664884454235,1,7742,training
-B-1540,3-nitrofluoranthene,InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,PIHGQKMEAMSUNA-UHFFFAOYSA-N,[O-][N+](=O)c1ccc2c3ccccc3c4cccc1c24,-7.1031,0.0,1,G1,247.253,4.395400000000002,75.03240000000002,19.0,2.0,0.0,3.0,1.0,90.0,3.0,0.0,1.0,4.0,43.14,108.81730642626675,2.229657655500842,823.2419023615514,1,7742,training
-B-1542,amidothion,"InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)",GDTZUQIYUMGJRT-UHFFFAOYSA-N,COCCNC(=O)CS[P](=S)(OC)OC,-1.1356,0.0,1,G1,273.31600000000003,0.9995,65.64670000000004,15.0,6.0,1.0,8.0,8.0,90.0,0.0,0.0,0.0,0.0,56.790000000000006,99.14587617995114,3.7430855075536567,231.03007451434007,1,7742,training
-B-1543,demeton-s-methyl,"InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3",WEBQKRLKWNIYKK-UHFFFAOYSA-N,CCSCCS[P](=O)(OC)OC,-1.8438,0.0,1,G1,230.291,2.873600000000001,57.08150000000004,12.0,5.0,0.0,6.0,7.0,74.0,0.0,0.0,0.0,0.0,35.53,82.2487971490232,3.5223947479401634,145.72862410467505,1,7742,training
-B-1545,"hexanedioic acid, 2,3,3-trimethyl-","InChI=1S/C9H16O4/c1-6(8(12)13)9(2,3)5-4-7(10)11/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)",YBAXNZSTHONUAE-UHFFFAOYSA-N,CC(C(O)=O)C(C)(C)CCC(O)=O,-1.5265,0.0,1,G1,188.223,1.5981,47.45060000000002,13.0,2.0,2.0,4.0,5.0,76.0,0.0,0.0,0.0,0.0,74.6,77.57029964748199,4.212011338632231,207.660241301476,1,7742,training
-B-1546,n-(hydroxymethyl)acrylamide,"InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)",CNCOEDDPFOAUMB-UHFFFAOYSA-N,OCNC(=O)C=C,0.8101,0.0,1,G1,101.105,-0.7616,25.4255,7.0,2.0,2.0,3.0,2.0,40.0,0.0,0.0,0.0,0.0,49.33,41.65009237468293,3.172899533850818,79.75898006442378,1,7742,training
-B-1547,"butanamide, n,n'-1,2-ethanediylbis-","InChI=1S/C10H20N2O2/c1-3-5-9(13)11-7-8-12-10(14)6-4-2/h3-8H2,1-2H3,(H,11,13)(H,12,14)",AIWAFUBJIYAIGI-UHFFFAOYSA-N,CCCC(=O)NCCNC(=O)CCC,-0.6222,0.0,1,G1,200.28199999999995,0.8189999999999995,55.83540000000004,14.0,2.0,2.0,4.0,7.0,82.0,0.0,0.0,0.0,0.0,58.2,85.44649862470264,3.2823051857661723,160.96081175542733,1,7742,training
-B-1548,6-undecanone,"InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3",ZPQAKYPOZRXKFA-UHFFFAOYSA-N,CCCCCC(=O)CCCCC,-3.5322,0.0,1,G1,170.29599999999996,3.716100000000002,53.29100000000004,12.0,1.0,0.0,1.0,8.0,72.0,0.0,0.0,0.0,0.0,17.07,76.5501942718394,3.1032830489797623,95.57174002125652,1,7742,training
-B-1549,butyl nitrate,"InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3",QQHZPQUHCAKSOL-UHFFFAOYSA-N,CCCCO[N+]([O-])=O,-2.0268,0.0,1,G1,119.12,0.9948,27.85439999999999,8.0,3.0,0.0,4.0,4.0,48.0,0.0,0.0,0.0,0.0,52.37,47.55463682250403,2.822354554248032,73.68367439558378,1,7742,training
-B-1550,3-hexyne,"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3",DQQNMIPXXNPGCV-UHFFFAOYSA-N,CCC#CCC,-2.1675,0.08875,2,G3,82.14599999999999,1.8098,28.357999999999983,6.0,0.0,0.0,0.0,0.0,34.0,0.0,0.0,0.0,0.0,0.0,39.56318699167186,2.8986676180251862,53.84283310353014,1,7742,training
-B-1553,"2,3,6-trichlorophenol","InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H",XGCHAIDDPMFRLJ-UHFFFAOYSA-N,Oc1c(Cl)ccc(Cl)c1Cl,-2.6422,0.0,1,G1,197.448,3.3523999999999994,43.13680000000001,10.0,1.0,1.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,73.135435552338,3.3421538077705124,232.4149958700664,1,7742,training
-B-1555,2-azacyclo-nonanone,"InChI=1S/C8H15NO/c10-8-6-4-2-1-3-5-7-9-8/h1-7H2,(H,9,10)",YDLSUFFXJYEVHW-UHFFFAOYSA-N,O=C1CCCCCCCN1,0.6329,0.0,1,G1,141.21400000000003,1.4568,40.71170000000001,10.0,1.0,1.0,2.0,0.0,58.0,0.0,1.0,1.0,1.0,29.1,61.99939895872839,2.209817908590539,99.82521876648651,1,7742,training
-B-1558,n-benzyl-n-methylnitrosoamine,"InChI=1S/C8H10N2O/c1-10(9-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3",NGXUJKBJBFLCAR-UHFFFAOYSA-N,CN(Cc1ccccc1)N=O,-1.5224,0.0,1,G1,150.18099999999995,1.7997999999999998,43.70400000000003,11.0,2.0,0.0,3.0,3.0,58.0,1.0,0.0,0.0,1.0,32.67,65.585989022959,2.5732138592946923,222.79348430668875,1,7742,training
-B-1559,"2h-1-benzopyran-2-one, 4-bromo-",InChI=1S/C9H5BrO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,CSMSWYXPXRIHBY-UHFFFAOYSA-N,BrC1=CC(=O)Oc2ccccc12,-1.6533,0.0,1,G1,225.041,2.5555000000000003,50.18400000000001,12.0,2.0,0.0,3.0,0.0,60.0,2.0,0.0,0.0,2.0,30.21,76.94695418092634,2.9876120401947106,473.1573842845486,1,7742,training
-B-1560,"2,3,4,5-tetrachloroanisole","InChI=1S/C7H4Cl4O/c1-12-4-2-3(8)5(9)7(11)6(4)10/h2H,1H3",FUUHMSUPRUNWRQ-UHFFFAOYSA-N,COc1cc(Cl)c(Cl)c(Cl)c1Cl,-5.2605,0.0,1,G1,245.92,4.308800000000001,53.03400000000001,12.0,1.0,0.0,5.0,1.0,66.0,1.0,0.0,0.0,1.0,9.23,90.12295537092712,3.387046329011766,310.7649525073721,1,7742,training
-B-1561,p-methylphenoxyacetic acid,"InChI=1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",SFTDDFBJWUWKMN-UHFFFAOYSA-N,Cc1ccc(OCC(O)=O)cc1,-2.1414,0.0,1,G1,166.17600000000002,1.4584199999999998,44.30980000000002,12.0,2.0,1.0,3.0,3.0,64.0,1.0,0.0,0.0,1.0,46.53,70.59553054443343,2.529889074289453,263.60706625991145,1,7742,training
-B-1563,"benzene, 1,2,3,4-tetrachloro-5,6-dimethoxy-",InChI=1S/C8H6Cl4O2/c1-13-7-5(11)3(9)4(10)6(12)8(7)14-2/h1-2H3,NCYHCGGUQGDEQW-UHFFFAOYSA-N,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC,-5.2394,0.0,1,G1,275.946,4.317400000000001,59.58600000000002,14.0,2.0,0.0,6.0,2.0,78.0,1.0,0.0,0.0,1.0,18.46,101.60144271483064,3.5656858355463434,330.0942913293867,1,7742,training
-B-1570,methylphosphonic acid,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",YACKEPLHDIMKIO-UHFFFAOYSA-N,C[P](O)(O)=O,-0.6813,0.0,1,G1,96.022,-0.2061,17.968100000000003,5.0,1.0,2.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,57.53,29.790658948569437,3.472066495600119,53.028652363530185,1,7742,training
-B-1572,"acetic acid, (nitrooxy)-, ethyl ester","InChI=1S/C4H7NO5/c1-2-9-4(6)3-10-5(7)8/h2-3H2,1H3",PMCOPORTQICYLN-UHFFFAOYSA-N,CCOC(=O)CO[N+]([O-])=O,-1.7111,0.0,1,G1,149.102,-0.2421999999999997,29.579399999999996,10.0,5.0,0.0,6.0,4.0,58.0,0.0,0.0,0.0,0.0,78.66999999999999,56.82970415205467,3.3038725481541023,133.60964047443682,1,7742,training
-B-1573,"glycine, n-(ethoxycarbonyl)-, ethyl ester","InChI=1S/C7H13NO4/c1-3-11-6(9)5-8-7(10)12-4-2/h3-5H2,1-2H3,(H,8,10)",ORKAHUKYJCNDDI-UHFFFAOYSA-N,CCOC(=O)CNC(=O)OCC,-0.2435,0.0,1,G1,175.18399999999997,0.2955999999999999,41.65770000000001,12.0,4.0,1.0,5.0,4.0,70.0,0.0,0.0,0.0,0.0,64.63,71.02890055691852,3.402570682630092,139.48536560617387,1,7742,training
-B-1574,2-hydroxypropyl acrylate,"InChI=1S/C6H10O3/c1-3-6(8)9-4-5(2)7/h3,5,7H,1,4H2,2H3",GWZMWHWAWHPNHN-UHFFFAOYSA-N,CC(O)COC(=O)C=C,0.8856,0.0,1,G1,130.14299999999997,0.0964,32.83679999999999,9.0,3.0,1.0,3.0,3.0,52.0,0.0,0.0,0.0,0.0,46.53,53.943659649374986,3.27250147237882,106.87060032410332,1,7742,training
-B-1575,hydroxymethyl urea,"InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)",VGGLHLAESQEWCR-UHFFFAOYSA-N,NC(=O)NCO,-0.3463,0.0,1,G1,90.082,-1.3955000000000002,19.8049,6.0,2.0,3.0,4.0,1.0,36.0,0.0,0.0,0.0,0.0,75.35000000000001,34.94970187508669,2.8312571099313644,53.50977500432694,1,7742,training
-B-1576,1-pentyl nitrate,"InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3",HSNWZBCBUUSSQD-UHFFFAOYSA-N,CCCCCO[N+]([O-])=O,-2.568,0.0,1,G1,133.147,1.3849,32.47139999999999,9.0,3.0,0.0,4.0,5.0,54.0,0.0,0.0,0.0,0.0,52.37,53.91957893690064,2.828868134909685,84.27229264640108,1,7742,training
-B-1578,4-methyl-n-oxidepyridine,"InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3",IWYYIZOHWPCALJ-UHFFFAOYSA-N,Cc1cc[n+]([O-])cc1,0.9621,0.0,1,G1,109.128,0.62842,30.138999999999992,8.0,1.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,26.94,47.9742369531094,3.0324555320336755,147.38833891467198,1,7742,training
-B-1580,desisopropylatrazine,"InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",IVENSCMCQBJAKW-UHFFFAOYSA-N,CCNc1nc(N)nc(Cl)n1,-2.4135,0.0,1,G1,173.60700000000003,0.5389999999999999,43.4131,11.0,5.0,2.0,6.0,2.0,60.0,1.0,0.0,0.0,1.0,76.72,69.01325039863215,2.891802609680981,230.3781349760138,1,7742,training
-B-1581,azacycloundecan-2-one,"InChI=1S/C10H19NO/c12-10-8-6-4-2-1-3-5-7-9-11-10/h1-9H2,(H,11,12)",WULPUQZASCZTPO-UHFFFAOYSA-N,O=C1CCCCCCCCCN1,-1.8862,0.0,1,G1,169.268,2.237,49.94570000000003,12.0,1.0,1.0,2.0,0.0,70.0,0.0,1.0,1.0,1.0,29.1,74.72928318752162,2.1730987797541284,119.80026905978023,1,7742,training
-B-1582,desmetryne,"InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)",HCRWJJJUKUVORR-UHFFFAOYSA-N,CNc1nc(NC(C)C)nc(SC)n1,-2.5656,0.0078,2,G3,213.31,1.4555,59.91340000000002,14.0,6.0,2.0,6.0,4.0,78.0,1.0,0.0,0.0,1.0,62.73,88.13789202690086,2.9200182242358266,279.53315486014867,1,7742,training
-B-1583,"1h-purine-2,6-dione, 7-butyl-3,7-dihydro-1,3-dim","InChI=1S/C11H16N4O2/c1-4-5-6-15-7-12-9-8(15)10(16)14(3)11(17)13(9)2/h7H,4-6H2,1-3H3",CPRWWXKLQNLTSZ-UHFFFAOYSA-N,CCCCn1cnc2N(C)C(=O)N(C)C(=O)c12,-1.8069,0.0,1,G1,236.275,0.2338,65.12300000000002,17.0,6.0,0.0,6.0,3.0,92.0,2.0,0.0,0.0,2.0,61.82,98.12378336133916,2.7663397915684915,662.3868721359065,1,7742,training
-B-1584,"4h-3,1-benzoxazin-4-one, 2-phenyl",InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H,HTTLBYITFHMYFK-UHFFFAOYSA-N,O=C1OC(=Nc2ccccc12)c3ccccc3,-4.6084,0.0,1,G1,223.231,2.8550000000000004,65.71500000000002,17.0,3.0,0.0,3.0,1.0,82.0,3.0,0.0,0.0,3.0,43.1,97.35614876229556,2.299992357076278,716.8737734683815,1,7742,training
-B-1585,heptachlor epoxide,"InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H",ZXFXBSWRVIQKOD-UHFFFAOYSA-N,ClC1C2OC2C3C1C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,-6.2893,0.1264625460583313,3,G5,389.32,4.452700000000001,75.61900000000001,18.0,1.0,0.0,8.0,0.0,100.0,0.0,3.0,4.0,4.0,12.53,138.5472112287764,2.0104948353898764,476.4546632923554,1,7742,training
-B-1587,"glycine, n-(2,4,6-trinitrophenyl)-","InChI=1S/C8H6N4O8/c13-7(14)3-9-8-5(11(17)18)1-4(10(15)16)2-6(8)12(19)20/h1-2,9H,3H2,(H,13,14)",BUBMNUKMCHTIRR-UHFFFAOYSA-N,OC(=O)CNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-2.3922,0.0,1,G1,286.156,0.9077,62.53069999999998,20.0,8.0,2.0,12.0,6.0,106.0,1.0,0.0,0.0,1.0,178.75,108.6258325516374,3.5013825720592995,577.4895900738666,1,7742,training
-B-1588,octyl gallate,"InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3",NRPKURNSADTHLJ-UHFFFAOYSA-N,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,-3.8945,0.0,1,G1,282.336,3.320700000000003,75.09490000000002,20.0,5.0,3.0,5.0,8.0,112.0,1.0,0.0,0.0,1.0,86.99000000000001,118.37365073520516,2.3277387125884665,418.8851677560183,1,7742,training
-B-1590,di-n-butyl tin diacetate,"InChI=1S/2C4H9.2C2H4O2.Sn/c2*1-3-4-2;2*1-2(3)4;/h2*1,3-4H2,2H3;2*1H3,(H,3,4);/q;;;;+2/p-2",JJLKTTCRRLHVGL-UHFFFAOYSA-L,CCCC[Sn++]CCCC.CC([O-])=O.CC([O-])=O,-4.7672,0.0,1,G1,351.0310000000001,0.6397999999999997,66.54600000000005,17.0,4.0,0.0,5.0,6.0,100.0,0.0,0.0,0.0,0.0,80.25999999999999,115.0217903722054,-2.0461537998720426e-07,145.88856380345814,1,7742,training
-B-1591,glyphosphate,"InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)",XDDAORKBJWWYJS-UHFFFAOYSA-N,OC(=O)CNC[P](O)(O)=O,-1.2069,0.0,1,G1,169.073,-1.2042,32.54959999999999,10.0,3.0,4.0,7.0,4.0,60.0,0.0,0.0,0.0,0.0,106.86,57.02616121321046,3.386337639688872,162.27599848312957,1,7742,training
-B-1593,1-bromo-2-fluorobenzene,InChI=1S/C6H4BrF/c7-5-3-1-2-4-6(5)8/h1-4H,IPWBFGUBXWMIPR-UHFFFAOYSA-N,Fc1ccccc1Br,-2.6958,0.0,1,G1,175.0,2.5882000000000005,34.1,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,55.46448612806456,3.134861511345448,164.63833891467198,1,7742,training
-B-1595,1-phenylheptane,"InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3",LBNXAWYDQUGHGX-UHFFFAOYSA-N,CCCCCCCc1ccccc1,-5.5959,0.0,1,G1,176.30300000000005,4.199500000000003,58.90500000000005,13.0,0.0,0.0,0.0,6.0,72.0,1.0,0.0,0.0,1.0,0.0,81.98599792027323,2.0653801840299586,200.53811204568345,1,7742,training
-B-1596,hexyl p-hydroxybenzoate,"InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3",ULULAZKOCFNOIM-UHFFFAOYSA-N,CCCCCCOC(=O)c1ccc(O)cc1,-3.949,0.0,1,G1,222.284,3.129300000000001,62.53130000000005,16.0,3.0,1.0,3.0,6.0,88.0,1.0,0.0,0.0,1.0,46.53,96.0552990020199,2.2702939313664987,316.4545208125127,1,7742,training
-B-1597,heptyl p-hydroxybenzoate,"InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3",ZTJORNVITHUQJA-UHFFFAOYSA-N,CCCCCCCOC(=O)c1ccc(O)cc1,-4.0725,0.0,1,G1,236.311,3.5194000000000027,67.14830000000005,17.0,3.0,1.0,3.0,7.0,94.0,1.0,0.0,0.0,1.0,46.53,102.4202411164165,2.1877833988335254,329.82548829414884,1,7742,training
-B-1600,dimethoxon,"InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)",PZXOQEXFMJCDPG-UHFFFAOYSA-N,CNC(=O)CS[P](=O)(OC)OC,0.6712,0.0,1,G1,213.195,0.8664999999999998,48.14920000000002,12.0,5.0,1.0,7.0,5.0,72.0,0.0,0.0,0.0,0.0,64.63000000000001,75.47212929291317,3.89250063709835,189.887241290925,1,7742,training
-B-1602,"dl-methionine, n-acetyl-","InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m1/s1",XUYPXLNMDZIRQH-ZCFIWIBFSA-M,CSCC[C@@H](NC(C)=O)C([O-])=O,-0.3216,0.0,1,G1,190.244,-1.0058999999999994,45.61070000000002,12.0,4.0,1.0,5.0,5.0,70.0,0.0,0.0,0.0,0.0,69.22999999999999,75.71915387546603,3.86542455318872,172.0344235629434,1,7742,training
-B-1603,"heptanoic acid, 2-amino-, (.+-.)-","InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)",RDFMDVXONNIGBC-UHFFFAOYSA-N,CCCCCC(N)C(O)=O,-0.94,0.0,1,G1,145.202,0.9786,39.75319999999999,10.0,2.0,2.0,3.0,5.0,60.0,0.0,0.0,0.0,0.0,63.32,61.22455026346168,3.2148768968244483,103.7792291661388,1,7742,training
-B-1604,n-nitrosodiethanolamine,"InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2",YFCDLVPYFMHRQZ-UHFFFAOYSA-N,OCCN(CCO)N=O,0.8724,0.0,1,G1,134.135,-1.0456,31.53959999999999,9.0,4.0,2.0,5.0,5.0,54.0,0.0,0.0,0.0,0.0,73.13,52.84724655008021,3.285299824207474,72.2129994085646,1,7742,training
-B-1605,tri(n-octyl)amine,"InChI=1S/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3",XTAZYLNFDRKIHJ-UHFFFAOYSA-N,CCCCCCCCN(CCCCCCCC)CCCCCCCC,-6.8496,0.0,1,G1,353.6790000000002,8.369900000000007,116.56800000000013,25.0,1.0,0.0,1.0,21.0,152.0,0.0,0.0,0.0,0.0,3.24,160.8927533291549,3.760771658852694,188.09640474436813,1,7742,training
-B-1606,"urea, (1,1-dimethylethyl)-","InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)",JLEHSYHLHLHPAL-UHFFFAOYSA-N,CC(C)(C)NC(N)=O,-0.7306,0.0,1,G1,116.164,0.4532000000000002,32.47209999999999,8.0,1.0,2.0,3.0,0.0,48.0,0.0,0.0,0.0,0.0,55.12,49.2502944660805,3.5512529243669317,93.09201719290463,1,7742,training
-B-1608,"pentanedioic acid, dimethyl ester","InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3",XTDYIOOONNVFMA-UHFFFAOYSA-N,COC(=O)CCCC(=O)OC,-0.4337,0.0145754475499999,2,G3,160.169,0.5026999999999999,37.883,11.0,4.0,0.0,4.0,4.0,64.0,0.0,0.0,0.0,0.0,52.60000000000001,65.47903837331049,3.270375394587324,125.3759999531186,1,7742,training
-B-1610,2-heptyne,"InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3",AMSFEMSYKQQCHL-UHFFFAOYSA-N,CCCCC#CC,-2.7695,0.0,1,G1,96.173,2.1999000000000004,32.97499999999999,7.0,0.0,0.0,0.0,2.0,40.0,0.0,0.0,0.0,0.0,0.0,45.92812910606846,2.7823276365211047,71.77443751081735,1,7742,training
-B-1611,n-undecane,"InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3",RSJKGSCJYJTIGS-UHFFFAOYSA-N,CCCCCCCCCCC,-7.5505,0.0,1,G1,156.313,4.537100000000004,52.90100000000004,11.0,0.0,0.0,0.0,8.0,68.0,0.0,0.0,0.0,0.0,0.0,72.38867217179563,2.6909155266923976,49.05865002596163,1,7742,training
-B-1612,"2,4,5-trimethylpyridine","InChI=1S/C8H11N/c1-6-4-8(3)9-5-7(6)2/h4-5H,1-3H3",MNDSSKADVGDFDF-UHFFFAOYSA-N,Cc1cc(C)c(C)cn1,-0.7824,0.0,1,G1,121.183,2.00686,38.44800000000001,9.0,1.0,0.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,12.89,55.7458774436333,3.171678030440916,215.80766205433727,1,7742,training
-B-1613,4-dimethylaminopyridine,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3/p+1",VHYFNPMBLIVWCW-UHFFFAOYSA-O,CN(C)c1cc[nH+]cc1,-0.2062,0.0,1,G1,123.17899999999996,0.5667,37.3247,9.0,1.0,0.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,17.380000000000003,55.14076899944006,2.848234050597751,169.53084197973996,1,7742,training
-B-1614,"pyridine, 2-ethyl-6-methyl-","InChI=1S/C8H11N/c1-3-8-6-4-5-7(2)9-8/h4-6H,3H2,1-2H3",SFSXNVBMAODLGN-UHFFFAOYSA-N,CCc1cccc(C)n1,-0.8234,0.0,1,G1,121.18299999999998,1.95242,38.35200000000001,9.0,1.0,0.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,12.89,55.7458774436333,2.9368661023365914,193.51405299160075,1,7742,training
-B-1615,1-hydroxy-cyclohexanecarboxylic acid,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",BPOVRAAUERBWFK-UHFFFAOYSA-N,OC(=O)C1(O)CCCCC1,-0.3328,0.0,1,G1,144.17,0.7662,35.6706,10.0,2.0,2.0,3.0,1.0,58.0,0.0,1.0,1.0,1.0,57.53,59.67306216511577,2.5632261085598094,135.78664559481845,1,7742,training
-B-1616,"phenol, 4-chloro-2,6-dimethyl-","InChI=1S/C8H9ClO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3",VWYKSJIPZHRLNO-UHFFFAOYSA-N,Cc1cc(Cl)cc(C)c1O,-1.6763,0.0,1,G1,156.612,2.662440000000001,42.59080000000002,10.0,1.0,1.0,2.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,65.25878732736787,3.3105328747224068,232.4296583765569,1,7742,training
-B-1618,"pteridine, 7-chloro-",InChI=1S/C6H3ClN4/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,AANUQVPVSJJCRI-UHFFFAOYSA-N,Clc1cnc2cncnc2n1,-0.8749,0.0,1,G1,166.57099999999997,1.0731999999999997,40.138000000000005,11.0,4.0,0.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,51.56,67.2949258018999,2.828901215620696,388.9939963432252,1,7742,training
-B-1619,"1,2-benzenediol, 4-(2-propenyl)-","InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2",FHEHIXJLCWUPCZ-UHFFFAOYSA-N,Oc1ccc(CC=C)cc1O,-0.7787,0.0,1,G1,150.177,1.8263,43.67260000000002,11.0,2.0,2.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,40.46,65.42509393489455,2.9473707295369223,266.26528506874683,1,7742,training
-B-1621,p-cyclohexylphenol,"InChI=1S/C12H16O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,13H,1-5H2",OAHMVZYHIJQTQC-UHFFFAOYSA-N,Oc1ccc(cc1)C2CCCCC2,-3.468,0.3039447931999999,2,G3,176.25899999999993,3.439900000000001,53.93280000000004,13.0,1.0,1.0,1.0,1.0,70.0,1.0,1.0,1.0,2.0,20.23,79.40945840454341,2.100180418908758,256.95789509358224,1,7742,training
-B-1622,cycloate,"InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3",DFCAFRGABIXSDS-UHFFFAOYSA-N,CCSC(=O)N(CC)C1CCCCC1,-3.4037,0.0,1,G1,215.36199999999997,3.5141000000000027,62.78100000000004,14.0,2.0,0.0,3.0,3.0,82.0,0.0,1.0,1.0,1.0,20.31,91.4273068138788,2.4593312217351424,178.1263448992907,1,7742,training
-B-1624,1-butyl theobromine,"InChI=1S/C11H16N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h7H,4-6H2,1-3H3",ZCUPBJOZMPROIJ-UHFFFAOYSA-N,CCCCN1C(=O)N(C)c2ncn(C)c2C1=O,-1.6252,0.0,1,G1,236.275,0.2337999999999997,65.12300000000003,17.0,6.0,0.0,6.0,3.0,92.0,2.0,0.0,0.0,2.0,61.82,98.12378336133916,2.8009931819001164,662.3868721359066,1,7742,training
-B-1625,tolazamide,"InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)",OUDSBRTVNLOZBN-UHFFFAOYSA-N,Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CCCCCC2,-3.6778,0.0,1,G1,311.4070000000001,1.77392,80.07320000000004,21.0,4.0,2.0,7.0,3.0,116.0,1.0,1.0,1.0,2.0,78.50999999999999,125.0971009312539,1.9555505102862112,575.9867251456668,1,7742,training
-B-1628,"butanedioic acid, 2,3-diethyl-","InChI=1S/C8H14O4/c1-3-5(7(9)10)6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)",KJXMXCRSMLOXBM-UHFFFAOYSA-N,CCC(C(CC)C(O)=O)C(O)=O,-0.8608,0.29745,2,G3,174.196,1.208,42.8336,12.0,2.0,2.0,4.0,5.0,70.0,0.0,0.0,0.0,0.0,74.6,71.20535753308536,4.437883201238692,155.89667380414838,1,7742,training
-B-1629,3-hydroxy-aspartic acid,"InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1",YYLQUHNPNCGKJQ-NHYDCYSISA-N,N[C@@H]([C@@H](O)C(O)=O)C(O)=O,-0.8271,0.0,1,G1,149.102,-2.156200000000001,29.2538,10.0,4.0,4.0,6.0,3.0,58.0,0.0,0.0,0.0,0.0,120.85000000000002,55.87971352470765,4.069511908932011,137.72694052636007,1,7742,training
-B-1630,"urea, tetraethyl-","InChI=1S/C9H20N2O/c1-5-10(6-2)9(12)11(7-3)8-4/h5-8H2,1-4H3",UWHSPZZUAYSGTB-UHFFFAOYSA-N,CCN(CC)C(=O)N(CC)CC,-0.6341,0.0,1,G1,172.27199999999996,1.79,51.23800000000004,12.0,1.0,0.0,3.0,4.0,72.0,0.0,0.0,0.0,0.0,23.550000000000004,75.33997738345292,4.12243352441181,114.49022499567306,1,7742,training
-B-1631,"l-leucine, n-acetyl-","InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1",WXNXCEHXYPACJF-ZETCQYMHSA-N,CC(C)C[C@H](NC(C)=O)C(O)=O,-1.3301,0.0,1,G1,173.212,0.6218000000000001,44.69550000000001,12.0,2.0,2.0,4.0,4.0,70.0,0.0,0.0,0.0,0.0,66.4,71.9609859644974,4.044711483745026,177.1417863019849,1,7742,training
-B-1633,"2,5-dihydroxybenzaldehyde","InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H",CLFRCXCBWIQVRN-UHFFFAOYSA-N,Oc1ccc(O)c(C=O)c1,-1.0004,0.0,1,G1,138.122,0.9103,35.1591,10.0,3.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,57.53,57.54633483832936,3.211310929132047,255.0281739221536,1,7742,training
-B-1634,tranexamic acid,"InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)",GYDJEQRTZSCIOI-UHFFFAOYSA-N,NCC1CCC(CC1)C(O)=O,0.0255,0.0,1,G1,157.213,0.8361000000000001,42.13820000000001,11.0,2.0,2.0,3.0,2.0,64.0,0.0,1.0,1.0,1.0,63.32,66.58366122432906,2.297820229194632,139.0274844075218,1,7742,training
-B-1635,"2,4-dimethylquinoline","InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3",ZTNANFDSJRRZRJ-UHFFFAOYSA-N,Cc1cc(C)c2ccccc2n1,-1.9424,0.0,1,G1,157.21599999999998,2.8516400000000006,51.21700000000003,12.0,1.0,0.0,1.0,0.0,60.0,2.0,0.0,0.0,2.0,12.89,72.06259986097189,2.892065045173516,418.2736683970917,1,7742,training
-B-1637,"dl-alanine, n-benzoyl-","InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)",UAQVHNZEONHPQG-UHFFFAOYSA-N,CC(NC(=O)c1ccccc1)C(O)=O,-1.6839,0.0,1,G1,193.202,0.8895,51.00600000000002,14.0,2.0,2.0,4.0,3.0,74.0,1.0,0.0,0.0,1.0,66.4,81.558311712975,2.641954104458228,334.4801643637959,1,7742,training
-B-1638,methyl n-benzoglycine,"InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)",XTKVNQKOTKPCKM-UHFFFAOYSA-N,COC(=O)CNC(=O)c1ccccc1,-1.0556,0.0,1,G1,193.20200000000003,0.5893999999999995,50.791200000000025,14.0,3.0,1.0,4.0,3.0,74.0,1.0,0.0,0.0,1.0,55.4,81.87762319028586,2.4770888710720005,321.3988126104432,1,7742,training
-B-1639,"10h-phenothiazine, 10-methyl-","InChI=1S/C13H11NS/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,1H3",QXBUYALKJGBACG-UHFFFAOYSA-N,CN1c2ccccc2Sc3ccccc13,-5.5934,0.0,1,G1,213.305,3.919100000000002,65.07000000000004,15.0,2.0,0.0,2.0,0.0,74.0,2.0,0.0,1.0,3.0,3.24,93.730551981997,2.19639342717164,461.8940690888921,1,7742,training
-B-1641,"benzoic acid, 4-hydroxy, octyl ester","InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3",RIKCMEDSBFQFAL-UHFFFAOYSA-N,CCCCCCCCOC(=O)c1ccc(O)cc1,-4.2224,0.0,1,G1,250.338,3.909500000000003,71.76530000000004,18.0,3.0,1.0,3.0,8.0,100.0,1.0,0.0,0.0,1.0,46.53,108.78518323081312,2.117836776279736,343.2612760189044,1,7742,training
-B-1644,2-ethylhexyl diphenyl phosphate,"InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3",CGSLYBDCEGBZCG-UHFFFAOYSA-N,CCCCC(CC)CO[P](=O)(Oc1ccccc1)Oc2ccccc2,-5.2804,0.7873224311999998,2,G2,362.40600000000006,6.485500000000006,101.00450000000006,25.0,4.0,0.0,5.0,11.0,136.0,2.0,0.0,0.0,2.0,44.760000000000005,150.29828060372955,2.0892706475281493,599.7604337413646,1,7742,training
-B-1645,"3h-pyrazol-3-one, 4,4'-methylenebis[1,2-dihydro-","InChI=1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3",QATHNKNPUVVKHK-UHFFFAOYSA-N,CN1N(C(=O)C(=C1C)CC2=C(C)N(C)N(C2=O)c3ccccc3)c4ccccc4,-2.9549,0.0,1,G1,388.47100000000006,2.8730400000000014,114.3,29.0,6.0,0.0,6.0,4.0,148.0,4.0,0.0,0.0,4.0,53.86,168.384850396872,1.8485140835570288,1187.1392575833418,1,7742,training
-B-1653,niclosamide ethanolamine salt,"InChI=1S/C13H8Cl2N2O4.C2H7NO/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15;3-1-2-4/h1-6,18H,(H,16,19);4H,1-3H2",XYCDHXSQODHSLG-UHFFFAOYSA-N,NCCO.Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O,-3.5891,0.0,1,G1,388.2070000000001,2.796900000000001,95.31660000000002,25.0,6.0,4.0,10.0,4.0,134.0,2.0,0.0,0.0,2.0,138.72000000000003,152.48840548359976,7.053570175180047e-07,768.8272024780714,1,7742,training
-B-1655,dinoterb,"InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3",IIPZYDQGBIWLBU-UHFFFAOYSA-N,CC(C)(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,-4.7274,0.0,1,G1,240.215,2.506100000000002,60.115600000000015,17.0,5.0,1.0,7.0,2.0,92.0,1.0,0.0,0.0,1.0,106.51,96.99135677427898,3.604925771725336,490.2050039218606,1,7742,training
-B-1656,4-(4-nitrophenylazo)phenol,"InChI=1S/C12H9N3O3/c16-12-7-3-10(4-8-12)14-13-9-1-5-11(6-2-9)15(17)18/h1-8,13H",ISHCVXKNSGUMPL-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(NN=C2C=CC(=O)C=C2)cc1,-4.796,0.0,1,G1,243.222,2.0578,67.4411,18.0,5.0,1.0,6.0,3.0,90.0,1.0,0.0,1.0,2.0,84.6,102.4658371002256,2.0435102088391304,552.7353612711682,1,7742,training
-B-1657,2-pyridinecarboxamide,"InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",IBBMAWULFFBRKK-UHFFFAOYSA-N,NC(=O)c1ccccn1,0.1685,0.0,1,G1,122.12699999999997,0.1804999999999999,32.7549,9.0,2.0,1.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,55.98,52.51740601189657,2.981454614041131,207.5576620543373,1,7742,training
-B-1658,heptadecyl alcohol,"InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3",GOQYKNQRPGWPLP-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCO,-7.506,0.0,1,G1,256.4739999999999,5.850100000000007,82.01480000000006,18.0,1.0,1.0,1.0,15.0,110.0,0.0,0.0,0.0,0.0,20.23,115.37255861037131,2.862306209193584,117.57178172470586,1,7742,training
-B-1661,"pyridine, 2,3,6-trimethyl-","InChI=1S/C8H11N/c1-6-4-5-7(2)9-8(6)3/h4-5H,1-3H3",UTBIMNXEDGNJFE-UHFFFAOYSA-N,Cc1ccc(C)c(C)n1,-0.5893,0.0,1,G1,121.183,2.00686,38.44800000000001,9.0,1.0,0.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,12.89,55.7458774436333,3.171678030440916,215.80766205433727,1,7742,training
-B-1663,5-indanol,"InChI=1S/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2",PEHSSTUGJUBZBI-UHFFFAOYSA-N,Oc1ccc2CCCc2c1,-1.3285,0.0,1,G1,134.17800000000005,1.8809,40.13180000000001,10.0,1.0,1.0,1.0,0.0,52.0,1.0,0.0,1.0,2.0,20.23,60.31463206135357,2.522624862611356,252.9052208657395,1,7742,training
-B-1664,"1,4-dichloro-2-butene(cis)","InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1-",FQDIANVAWVHZIR-UPHRSURJSA-N,ClC\C=C/CCl,-2.3333,0.0,1,G1,124.998,2.0202,30.57999999999999,6.0,0.0,0.0,2.0,2.0,36.0,0.0,0.0,0.0,0.0,0.0,47.75100679259846,2.734385993561548,34.81274391313339,1,7742,training
-B-1665,"piperidine, 3-ethyl-,","InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1",QBBKKFZGCDJDQK-SSDOTTSWSA-N,CC[C@@H]1CCCCN1,-0.3463,0.0,1,G1,113.204,1.5385,35.93269999999999,8.0,1.0,1.0,1.0,1.0,48.0,0.0,1.0,1.0,1.0,12.03,51.47293474428802,2.125016255414672,55.4071655715584,1,7742,training
-B-1668,2-(acetyloxy)-4-bromo-benzoic acid,"InChI=1S/C9H7BrO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)",VRJBEVQGJOSGOX-UHFFFAOYSA-N,CC(=O)Oc1ccc(Br)cc1C(O)=O,-2.5895,0.0,1,G1,259.055,2.0726,52.41030000000001,14.0,3.0,1.0,5.0,2.0,74.0,1.0,0.0,0.0,1.0,63.6,88.62460025011859,3.1445946425258846,386.3983860622849,1,7742,training
-B-1671,"n,n-diethyl succinamic acid","InChI=1S/C8H15NO3/c1-3-9(4-2)7(10)5-6-8(11)12/h3-6H2,1-2H3,(H,11,12)",XILORGWKMLOGKF-UHFFFAOYSA-N,CCN(CC)C(=O)CCC(O)=O,-0.7937,0.0,1,G1,173.212,0.7195999999999998,44.79780000000002,12.0,2.0,1.0,4.0,5.0,70.0,0.0,0.0,0.0,0.0,57.61000000000001,72.17095745109273,3.7662844846674624,163.68590801734663,1,7742,training
-B-1673,"urea, (4-methoxyphenyl)-","InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)",PGUKYDVWVXRPKK-UHFFFAOYSA-N,COc1ccc(NC(N)=O)cc1,-1.5917,0.0,1,G1,166.18,1.1857999999999995,46.200100000000006,12.0,2.0,2.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,64.35,70.32610755846159,2.709147824373649,268.8912787750557,1,7742,training
-B-1674,4-methoxy-2-nitrophenol,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",YBUGOACXDPDUIR-UHFFFAOYSA-N,COc1ccc(O)c(c1)[N+]([O-])=O,-2.8409,0.0,1,G1,169.13599999999997,1.3089999999999995,41.313200000000016,12.0,4.0,1.0,5.0,2.0,64.0,1.0,0.0,0.0,1.0,72.6,68.35709993809625,3.167265777748714,310.274727511699,1,7742,training
-B-1675,1-propoxy-2-propanol,"InChI=1S/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3",FENFUOGYJVOCRY-UHFFFAOYSA-N,CCCOCC(C)O,0.9275,0.0,1,G1,118.17599999999996,0.7938000000000001,32.79079999999998,8.0,2.0,1.0,2.0,4.0,50.0,0.0,0.0,0.0,0.0,29.46,50.47174058151548,2.7158427612932585,43.79319390447952,1,7742,training
-B-1676,3-penten-2-ol,"InChI=1S/C5H10O/c1-3-4-5(2)6/h3-6H,1-2H3/b4-3+",GJYMQFMQRRNLCY-ONEGZZNKSA-N,C/C=C/C(C)O,0.0152,0.0,1,G1,86.134,0.9433,26.494799999999987,6.0,1.0,1.0,1.0,1.0,36.0,0.0,0.0,0.0,0.0,20.23,38.303650205427736,3.032354946742984,45.90013452989013,1,7742,training
-B-1677,2-methyl-4-chlorophenol,"InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3",RHPUJHQBPORFGV-UHFFFAOYSA-N,Cc1cc(Cl)ccc1O,-1.5519999999999998,0.12017300195,2,G3,142.585,2.3540200000000007,37.853800000000014,9.0,1.0,1.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,58.89384521297126,3.171678030440916,220.15617759993404,1,7742,training
-B-1678,"4,6-dichloro-o-cresol","InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3",WJQZZLQMLJPKQH-UHFFFAOYSA-N,Cc1cc(Cl)cc(Cl)c1O,-2.0439,0.0,1,G1,177.03,3.00742,42.86380000000002,10.0,1.0,1.0,3.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,69.19711143985293,3.3105328747224068,234.77817392215363,1,7742,training
-B-1679,"benzamide, 3-(aminosulfonyl)-","InChI=1S/C7H8N2O3S/c8-7(10)5-2-1-3-6(4-5)13(9,11)12/h1-4H,(H2,8,10)(H2,9,11,12)",AJVBPNRMKNARPG-UHFFFAOYSA-N,NC(=O)c1cccc(c1)[S](N)(=O)=O,-2.1554,0.0,1,G1,200.21899999999997,-0.5670999999999999,46.33310000000001,13.0,3.0,2.0,6.0,2.0,70.0,1.0,0.0,0.0,1.0,103.25,75.39842462037784,3.291324672397669,438.805806251591,1,7742,training
-B-1680,"2-propenoic acid, 3,3-dibromo-","InChI=1S/C3H2Br2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)",VWWPGQPTCCQNIO-UHFFFAOYSA-N,OC(=O)C=C(Br)Br,-0.8358,0.0,1,G1,229.855,1.7022000000000002,33.5728,7.0,1.0,1.0,4.0,1.0,40.0,0.0,0.0,0.0,0.0,37.3,57.470383287961006,3.679228031962392,103.50253476985266,1,7742,training
-B-1682,"urea, n,n''-ethylidenebis-","InChI=1S/C4H10N4O2/c1-2(7-3(5)9)8-4(6)10/h2H,1H3,(H3,5,7,9)(H3,6,8,10)",MIWFLWHJKFXSDI-UHFFFAOYSA-N,CC(NC(N)=O)NC(N)=O,-0.5916,0.0,1,G1,146.14999999999998,-1.3309999999999995,34.90019999999999,10.0,2.0,4.0,6.0,2.0,58.0,0.0,0.0,0.0,0.0,110.23999999999998,57.93662733234842,3.5301764091449277,130.19301755138517,1,7742,training
-B-1684,"2-naphthalenebutanoic acid, .gamma.-oxo-","InChI=1S/C14H12O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,16,17)",GZKLCZIMSAHQDR-UHFFFAOYSA-N,OC(=O)CCC(=O)c1ccc2ccccc2c1,-3.8533,0.0,1,G1,228.247,2.887300000000001,65.14830000000003,17.0,2.0,1.0,3.0,4.0,86.0,2.0,0.0,0.0,2.0,54.37,98.69011406110216,2.2368819089594187,572.443960054953,1,7742,training
-B-1685,daminozide,"InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",NOQGZXFMHARMLW-UHFFFAOYSA-N,CN(C)NC(=O)CCC(O)=O,-0.2046,0.0,1,G1,160.173,-0.556,38.69949999999999,11.0,3.0,2.0,5.0,4.0,64.0,0.0,0.0,0.0,0.0,69.64000000000001,64.96107142614252,3.454102565319672,155.90638535044312,1,7742,training
-B-1686,pentrinitrol,"InChI=1S/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2",BRBAEHHXGZRCBK-UHFFFAOYSA-N,OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O,-1.585,0.0,1,G1,271.138,-1.4099999999999997,48.358000000000025,18.0,10.0,1.0,13.0,10.0,104.0,0.0,0.0,0.0,0.0,177.33999999999995,98.15493159206596,4.631441285746561,273.08613732283936,1,7742,training
-B-1687,atratone,"InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",PXWUKZGIHQRDHL-UHFFFAOYSA-N,CCNc1nc(NC(C)C)nc(OC)n1,-2.0696,0.018316719745146,3,G5,211.269,1.1322999999999996,59.30140000000003,15.0,6.0,2.0,6.0,5.0,84.0,1.0,0.0,0.0,1.0,71.96000000000001,89.49326934543909,2.89174703245098,315.37105540415854,1,7742,training
-B-1691,malaoxon,"InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3",WSORODGWGUUOBO-UHFFFAOYSA-N,CCOC(=O)CC(S[P](=O)(OC)OC)C(=O)OCC,-1.6223,0.8588499999999999,2,G2,314.29600000000005,2.0054,70.88650000000004,19.0,8.0,0.0,9.0,9.0,112.0,0.0,0.0,0.0,0.0,88.13000000000001,116.13559024034568,4.80781070887242,338.7698692298092,1,7742,training
-B-1692,1-heptanethiol,"InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3",VPIAKHNXCOTPAY-UHFFFAOYSA-N,CCCCCCCS,-4.1549,0.0,1,G1,132.27200000000002,2.886600000000002,42.612000000000016,8.0,1.0,1.0,1.0,5.0,50.0,0.0,0.0,0.0,0.0,0.0,58.083970377610925,2.53006045688352,29.368065554250645,1,7742,training
-B-1693,aldicarb sulfoxide,"InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+",BXPMAGSOWXBZHS-WEVVVXLNSA-N,CNC(=O)O\N=C\C(C)(C)[S](C)=O,-0.8673,0.0,1,G1,206.267,0.4852999999999998,52.17810000000003,13.0,4.0,1.0,6.0,3.0,76.0,0.0,0.0,0.0,0.0,67.75999999999999,79.97744841628189,4.1161800672300695,237.89215386800376,1,7742,training
-B-1694,aldicarb sulfone,"InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+",YRRKLBAKDXSTNC-WEVVVXLNSA-N,CNC(=O)O\N=C\C(C)(C)[S](C)(=O)=O,-1.3469,0.0,1,G1,222.266,0.1513999999999999,52.95550000000003,14.0,5.0,1.0,7.0,3.0,82.0,0.0,0.0,0.0,0.0,84.82999999999998,83.22859259449255,4.45530255410108,331.59895765942633,1,7742,training
-B-1695,"1,2-dichloro-1,1-difluoroethane","InChI=1S/C2H2Cl2F2/c3-1-2(4,5)6/h1H2",SKDFWEPBABSFMG-UHFFFAOYSA-N,FC(F)(Cl)CCl,-2.2007,0.0,1,G1,134.94,2.0568,21.52,6.0,0.0,0.0,4.0,1.0,38.0,0.0,0.0,0.0,0.0,0.0,44.04179640184197,3.1684898726705697,39.30296890880646,1,7742,training
-B-1696,2-undecanol,"InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3",XMUJIPOFTAHSOK-UHFFFAOYSA-N,CCCCCCCCCC(C)O,-2.9418,0.0,1,G1,172.312,3.5079000000000025,54.29080000000004,12.0,1.0,1.0,1.0,8.0,74.0,0.0,0.0,0.0,0.0,20.23,77.18290592399165,2.817017140820483,79.07329781366415,1,7742,training
-B-1697,"1-heptanol, 6-methyl-","InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3",BWDBEAQIHAEVLV-UHFFFAOYSA-N,CC(C)CCCCCO,-2.3038,0.0,1,G1,130.23100000000002,2.1951000000000005,40.3918,9.0,1.0,1.0,1.0,5.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080182,2.7466909068574954,50.52932501298081,1,7742,training
-B-1699,doxepin,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+",ODQWQRRAPPTVAG-GZTJUZNOSA-N,CN(C)CC\C=C1/c2ccccc2COc3ccccc13,-3.9469,0.0,1,G1,279.383,3.9624000000000033,87.46600000000005,21.0,2.0,0.0,2.0,3.0,108.0,2.0,0.0,1.0,3.0,12.47,126.22103684033402,2.0659497027232017,608.6208590133427,1,7742,training
-B-1700,ethylcyclohexane,"InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",IIEWJVIFRVWJOD-UHFFFAOYSA-N,CCC1CCCCC1,-4.2507,0.0,1,G1,112.216,2.976700000000002,36.86599999999999,8.0,0.0,0.0,0.0,1.0,48.0,0.0,1.0,1.0,1.0,0.0,52.288014675076575,2.125016255414672,51.058650025961626,1,7742,training
-B-1702,"1(3h)isobenzofuranone-3,3-dimethyl","InChI=1S/C10H10O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-6H,1-2H3",YFBZUWUJSCLVST-UHFFFAOYSA-N,CC1(C)OC(=O)c2ccccc12,-1.8684,0.0,1,G1,162.188,2.0921000000000003,44.883500000000026,12.0,2.0,0.0,2.0,0.0,62.0,1.0,0.0,1.0,2.0,26.3,71.1604077531048,2.655732862156696,339.4467454636433,1,7742,training
-B-1703,p-phenylazophenol,"InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,13H",JTSBGMZPPPULTA-UHFFFAOYSA-N,O=C1C=CC(C=C1)=NNc2ccccc2,-3.3429,0.0,1,G1,198.225,2.1495999999999995,60.78670000000002,15.0,3.0,1.0,3.0,2.0,74.0,1.0,0.0,1.0,2.0,41.46,87.8128613777258,2.0411951941103497,425.9497405625455,1,7742,training
-B-1705,bromoxynil,"InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",UPMXNNIRAGDFEH-UHFFFAOYSA-N,Oc1c(Br)cc(cc1Br)C#N,-3.3284,0.0,1,G1,276.915,2.78888,48.22180000000001,11.0,2.0,1.0,4.0,0.0,56.0,1.0,0.0,0.0,1.0,44.02,80.71825387884101,3.348369660783097,306.6978379924635,1,7742,training
-B-1706,bromoxynil octanoate,"InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3",DQKWXTIYGWPGOO-UHFFFAOYSA-N,CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N,-6.7023,0.0,1,G1,403.114,5.349180000000004,85.56800000000004,20.0,3.0,0.0,5.0,7.0,108.0,1.0,0.0,0.0,1.0,50.09,136.11862437136853,2.521601062826903,486.0803568040389,1,7742,training
-B-1709,"3,6-dichloropicolinic acid","InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)",HUBANNPOLNYSAD-UHFFFAOYSA-N,OC(=O)c1nc(Cl)ccc1Cl,-1.3884,0.4457999999999998,2,G3,192.00100000000003,2.0866,41.2163,11.0,2.0,1.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,50.19,72.57828152084319,3.232208870305491,300.6337992264624,1,7742,training
-B-1710,6-methylchrysene,"InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3",ASVDRLYVNFOSCI-UHFFFAOYSA-N,Cc1cc2c3ccccc3ccc2c4ccccc14,-6.5715,0.0,1,G1,242.321,5.454620000000004,83.69700000000006,19.0,0.0,0.0,0.0,0.0,90.0,4.0,0.0,0.0,4.0,0.0,111.8413388290992,2.3371227357502997,916.7400111490208,1,7742,training
-B-1711,isopropyl nitrate,"InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3",GAPFWGOSHOCNBM-UHFFFAOYSA-N,CC(C)O[N+]([O-])=O,-1.4593,0.0,1,G1,105.093,0.6031,23.215399999999992,7.0,3.0,0.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,52.37,41.18969470810743,3.126006652390634,70.58027134782355,1,7742,training
-B-1712,"1,1-dichlorofluoroethane","InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3",FRCHKSNAZZFGCA-UHFFFAOYSA-N,CC(F)(Cl)Cl,-2.4448,0.0,1,G1,116.95,2.1072,21.219,5.0,0.0,0.0,3.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,39.87626099891573,3.0237157840738176,23.11941547876375,1,7742,training
-B-1713,"10h-phenothiazine, 2-chloro-7-methoxy-","InChI=1S/C13H10ClNOS/c1-16-9-3-4-10-13(7-9)17-12-5-2-8(14)6-11(12)15-10/h2-7,15H,1H3",VGCKEWCZFDSELD-UHFFFAOYSA-N,COc1ccc2Nc3cc(Cl)ccc3Sc2c1,-4.9787,0.0,1,G1,263.749,4.556800000000002,71.85170000000002,17.0,3.0,1.0,4.0,1.0,86.0,2.0,0.0,1.0,3.0,21.26,108.93739195179025,2.0417818930080243,585.627300015196,1,7742,training
-B-1716,nicotinanilide,"InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15)",NYQXIOZBHWFCBU-UHFFFAOYSA-N,O=C(Nc1ccccc1)c2cccnc2,-3.093,0.0,1,G1,198.225,2.3339,58.632200000000026,15.0,2.0,1.0,3.0,2.0,74.0,2.0,0.0,0.0,2.0,41.99,87.7844717045559,2.1164219931177755,439.69400298496873,1,7742,training
-B-1717,"1,2,3-benzothiadiazol-5-amine","InChI=1S/C6H5N3S/c7-4-1-2-6-5(3-4)8-9-10-6/h1-3H,7H2",NTOZWWRQYAJWGC-UHFFFAOYSA-N,Nc1ccc2snnc2c1,-1.3045,0.0,1,G1,151.19400000000002,1.2735,41.8274,10.0,4.0,1.0,4.0,0.0,50.0,2.0,0.0,0.0,2.0,51.8,61.642161137899535,2.860781632079713,354.5204153741743,1,7742,training
-B-1719,"benzenemethanol, 2,4-dichloro-","InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2",DBHODFSFBXJZNY-UHFFFAOYSA-N,OCc1ccc(Cl)cc1Cl,-2.248,0.0,1,G1,177.03,2.4857000000000005,42.38480000000002,10.0,1.0,1.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,20.23,69.19711143985293,3.06998271499884,235.04775799182192,1,7742,training
-B-1720,"methane, chloronitro-",InChI=1S/CH2ClNO2/c2-1-3(4)5/h1H2,CGKPGVZMSKVVOF-UHFFFAOYSA-N,[O-][N+](=O)CCl,-0.281,0.0,1,G1,95.485,0.4593999999999999,17.714399999999998,5.0,2.0,0.0,4.0,1.0,30.0,0.0,0.0,0.0,0.0,43.14,33.695492977211025,2.847378923087672,44.912609383243264,1,7742,training
-B-1722,"3,4-dichlorobenzyl alcohol","InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2",FVJIUQSKXOYFKG-UHFFFAOYSA-N,OCc1ccc(Cl)c(Cl)c1,-2.0439,0.0,1,G1,177.03,2.4857000000000005,42.38480000000002,10.0,1.0,1.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,20.23,69.19711143985293,3.04361805911428,235.04775799182192,1,7742,training
-B-1723,dibutyl phosphite,"InChI=1S/C8H18O3P/c1-3-5-7-10-12(9)11-8-6-4-2/h3-8H2,1-2H3/q+1",OSPSWZSRKYCQPF-UHFFFAOYSA-N,CCCCO[P+](=O)OCCCC,-1.4249,0.0,1,G1,193.20299999999995,3.2772000000000023,49.32650000000004,12.0,3.0,0.0,4.0,8.0,72.0,0.0,0.0,0.0,0.0,35.53,75.39898162447155,3.1032830489797623,104.87060032410332,1,7742,training
-B-1725,"1,4-dichloronaphthalene",InChI=1S/C10H6Cl2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,JDPKCYMVSKDOGS-UHFFFAOYSA-N,Clc1ccc(Cl)c2ccccc12,-5.3576,0.2212,2,G3,197.064,4.146600000000002,53.96800000000002,12.0,0.0,0.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,80.71960010499551,2.946471324842402,380.60813525322834,1,7742,training
-B-1727,nitrofen,InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,XITQUSLLOSKDTB-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,-5.4535,0.0,1,G1,284.098,4.693900000000002,69.63240000000002,18.0,3.0,0.0,6.0,3.0,92.0,2.0,0.0,0.0,2.0,52.370000000000005,112.861550731331,2.2056443902318965,584.3764362570621,1,7742,training
-B-1728,chlornitrofen,InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H,XQNAUQUKWRBODG-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1,-5.6201,0.0,1,G1,318.543,5.3473000000000015,74.64240000000001,19.0,3.0,0.0,7.0,3.0,98.0,2.0,0.0,0.0,2.0,52.370000000000005,123.16481695821268,2.2859816458822264,605.611889190195,1,7742,training
-B-1729,"4-heptanol, 3-methyl-","InChI=1S/C8H18O/c1-4-6-8(9)7(3)5-2/h7-9H,4-6H2,1-3H3",JMRDKKYZLXDPLN-UHFFFAOYSA-N,CCCC(O)C(C)CC,-1.8406,0.0,1,G1,130.23099999999997,2.1935,40.369800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080182,3.324760174025222,61.58797503894244,1,7742,training
-B-1731,undecanedioic acid,"InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)",LWBHHRRTOZQPDM-UHFFFAOYSA-N,OC(=O)CCCCCCCCCC(O)=O,-1.6274,0.0,1,G1,216.277,2.6665,56.82460000000004,15.0,2.0,2.0,4.0,10.0,88.0,0.0,0.0,0.0,0.0,74.6,90.30018387627524,2.9860783761566463,169.02694288582546,1,7742,training
-B-1732,dimethyl tetrachloroterephthalate,InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,NPOJQCVWMSKXDN-UHFFFAOYSA-N,COC(=O)c1c(Cl)c(Cl)c(c(Cl)c1Cl)C(=O)OC,-5.8221,0.0,1,G1,331.9660000000001,3.873400000000001,69.16100000000002,18.0,4.0,0.0,8.0,2.0,98.0,1.0,0.0,0.0,1.0,52.60000000000001,122.65437114371136,3.6568925941256207,451.0943439954273,1,7742,training
-B-1736,"phenol, 4-chloro-3,5-dimethyl-2-(phenylmethyl)-","InChI=1S/C15H15ClO/c1-10-8-14(17)13(11(2)15(10)16)9-12-6-4-3-5-7-12/h3-8,17H,9H2,1-2H3",DTWBOPJMZJGHEW-UHFFFAOYSA-N,Cc1cc(O)c(Cc2ccccc2)c(C)c1Cl,-4.3009,0.0,1,G1,246.737,4.253240000000003,71.83880000000003,17.0,1.0,1.0,2.0,2.0,88.0,2.0,0.0,0.0,2.0,20.23,106.68082364782848,2.432738690965598,532.3632378198907,1,7742,training
-B-1737,"ethanediamide, n,n'-bis(2-hydroxyethyl)-","InChI=1S/C6H12N2O4/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)",FPQJEXTVQZHURJ-UHFFFAOYSA-N,OCCNC(=O)C(=O)NCCO,-0.1124,0.0,1,G1,176.17199999999997,-2.7965999999999984,40.191,12.0,4.0,4.0,6.0,4.0,70.0,0.0,0.0,0.0,0.0,98.66,69.57519767150822,3.547260332536222,141.6270750562502,1,7742,training
-B-1738,psicofuranine,"InChI=1S/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1",BNZYRKVSCLSXSJ-IOSLPCCCSA-N,Nc1ncnc2n(cnc12)[C@]3(CO)O[C@H](CO)[C@@H](O)[C@H]3O,-1.5701,0.0,1,G1,297.271,-2.8334999999999986,68.7676,21.0,10.0,5.0,10.0,3.0,114.0,2.0,1.0,1.0,3.0,159.77,118.0053359698354,2.169037879531668,663.4914080650319,1,7742,training
-B-1739,o-methylphenoxyacetic acid,"InChI=1S/C9H10O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",QJVXBRUGKLCUMY-UHFFFAOYSA-N,Cc1ccccc1OCC(O)=O,-2.4424,0.0,1,G1,166.176,1.45842,44.30980000000002,12.0,2.0,1.0,3.0,3.0,64.0,1.0,0.0,0.0,1.0,46.53,70.59553054443344,2.628507002147093,280.85706625991145,1,7742,training
-B-1740,o-nitrophenoxyacetic acid,"InChI=1S/C8H7NO5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)",TYHHDWAHJRRYCU-UHFFFAOYSA-N,OC(=O)COc1ccccc1[N+]([O-])=O,-2.016,0.0,1,G1,197.146,1.0582,46.22720000000002,14.0,4.0,1.0,6.0,4.0,74.0,1.0,0.0,0.0,1.0,89.66999999999999,78.88356415253662,2.844190583560692,362.50420086360384,1,7742,training
-B-1741,di-tert-butylsulfone,"InChI=1S/C8H18O2S/c1-7(2,3)11(9,10)8(4,5)6/h1-6H3",SPJQDMKTFSPPLO-UHFFFAOYSA-N,CC(C)(C)[S](=O)(=O)C(C)(C)C,-1.2177,0.0,1,G1,178.29699999999997,1.9982,48.42580000000003,11.0,2.0,0.0,3.0,0.0,68.0,0.0,0.0,0.0,0.0,34.14,69.91924421039238,5.1082272010688285,203.7981229131837,1,7742,training
-B-1744,ipazine,"InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)",OWYWGLHRNBIFJP-UHFFFAOYSA-N,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,-3.7849,0.0,1,G1,243.742,2.1915,67.15670000000003,16.0,5.0,1.0,6.0,5.0,90.0,1.0,0.0,0.0,1.0,53.940000000000005,101.25790394380584,2.967455813245785,337.98131572503644,1,7742,training
-B-1745,"2-furancarboxylic acid, 5-methyl-","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)",OVOCLWJUABOAPL-UHFFFAOYSA-N,Cc1oc(cc1)C(O)=O,-0.8243,0.0,1,G1,126.11099999999996,1.28622,30.40429999999999,9.0,2.0,1.0,3.0,1.0,48.0,1.0,0.0,0.0,1.0,50.440000000000005,51.91137246460679,2.977648531786832,223.96177402882643,1,7742,training
-B-1748,picloram,"InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)",NQQVFXUMIDALNH-UHFFFAOYSA-N,Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl,-2.7494,0.0097,2,G3,241.461,2.3222,50.63869999999999,13.0,3.0,2.0,7.0,1.0,70.0,1.0,0.0,0.0,1.0,76.21000000000001,88.22143844473759,3.497381360537993,380.6323805179055,1,7742,training
-B-1749,dipropalin,"InChI=1S/C13H19N3O4/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(3)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3",UDVZOMAEGATTSE-UHFFFAOYSA-N,CCCN(CCC)c1c(cc(C)cc1[N+]([O-])=O)[N+]([O-])=O,-2.9663,0.0,1,G1,281.312,3.437820000000002,77.28280000000002,20.0,5.0,0.0,7.0,7.0,110.0,1.0,0.0,0.0,1.0,89.51999999999998,117.05178303547618,3.519592130740869,475.3328869044959,1,7742,training
-B-1750,"2,6-di-t-butyl-p-tolyl methylcarbamate","InChI=1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19)",PNRAZZZISDRWMV-UHFFFAOYSA-N,CNC(=O)Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C,-4.598,0.0,1,G1,277.408,4.308220000000004,83.66270000000006,20.0,2.0,1.0,3.0,1.0,112.0,1.0,0.0,0.0,1.0,38.33,122.27069589101832,3.5839975759713067,469.696893510504,1,7742,training
-B-1752,10h-phenothiazin-3-ol,"InChI=1S/C12H9NOS/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10/h1-7,13-14H",JAMWHXUWMDVHJF-UHFFFAOYSA-N,Oc1ccc2Nc3ccccc3Sc2c1,-2.5748,0.0,1,G1,215.277,3.6004000000000005,61.95450000000002,15.0,3.0,2.0,3.0,0.0,74.0,2.0,0.0,1.0,3.0,32.26,91.94987213320104,2.108606050374169,524.7806108146203,1,7742,training
-B-1753,"2,4-d, methyl ester","InChI=1S/C9H8Cl2O3/c1-13-9(12)5-14-8-3-2-6(10)4-7(8)11/h2-4H,5H2,1H3",HWIGZMADSFQMOI-UHFFFAOYSA-N,COC(=O)COc1ccc(Cl)cc1Cl,-2.9596,0.0,1,G1,235.066,2.5452000000000004,53.97300000000002,14.0,3.0,0.0,5.0,3.0,76.0,1.0,0.0,0.0,1.0,35.53,91.52137447550764,2.6321748000640026,338.828993542009,1,7742,training
-B-1754,"2,4,5-t, ethyl ester","InChI=1S/C10H9Cl3O3/c1-2-15-10(14)5-16-9-4-7(12)6(11)3-8(9)13/h3-4H,2,5H2,1H3",LVNNFHCEDQSWSC-UHFFFAOYSA-N,CCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,-4.8493,0.0,1,G1,283.538,3.588700000000002,63.60000000000002,16.0,3.0,0.0,6.0,4.0,88.0,1.0,0.0,0.0,1.0,35.53,108.18958281678592,2.6709856086940738,393.1407987110952,1,7742,training
-B-1755,"2,4-d, octyl ester","InChI=1S/C16H22Cl2O3/c1-2-3-4-5-6-7-10-20-16(19)12-21-15-9-8-13(17)11-14(15)18/h8-9,11H,2-7,10,12H2,1H3",JWEDKKSQRXHXJD-UHFFFAOYSA-N,CCCCCCCCOC(=O)COc1ccc(Cl)cc1Cl,-7.0217,0.0,1,G1,333.255,5.2759000000000045,86.29200000000004,21.0,3.0,0.0,5.0,10.0,118.0,1.0,0.0,0.0,1.0,35.53,136.0759692762839,2.109061009235428,435.5303072934392,1,7742,training
-B-1756,"2,4-d, propyl ester","InChI=1S/C11H12Cl2O3/c1-2-5-15-11(14)7-16-10-4-3-8(12)6-9(10)13/h3-4,6H,2,5,7H2,1H3",URELEWKDONECLX-UHFFFAOYSA-N,CCCOC(=O)COc1ccc(Cl)cc1Cl,-4.2502,0.0,1,G1,263.12,3.325400000000002,63.20700000000003,16.0,3.0,0.0,5.0,5.0,88.0,1.0,0.0,0.0,1.0,35.53,104.25125870430088,2.449851880586933,366.2473496198969,1,7742,training
-B-1757,p-meo-b-phenylpropionic acid,"InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)",FIUFLISGGHNPSM-UHFFFAOYSA-N,COc1ccc(CCC(O)=O)cc1,-2.2144,0.0,1,G1,180.203,1.7124,48.95080000000002,13.0,2.0,1.0,3.0,4.0,70.0,1.0,0.0,0.0,1.0,46.53,76.96047265883007,2.5375612644950314,276.7262618127396,1,7742,training
-B-1758,"2,4-d, butoxyethyl ester","InChI=1S/C14H18Cl2O4/c1-2-3-6-18-7-8-19-14(17)10-20-13-5-4-11(15)9-12(13)16/h4-5,9H,2-3,6-8,10H2,1H3",ZMWGIGHRZQTQRE-UHFFFAOYSA-N,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,-4.4276,0.0,1,G1,321.20000000000005,3.732100000000002,78.64300000000004,20.0,4.0,0.0,6.0,9.0,112.0,1.0,0.0,0.0,1.0,44.760000000000005,128.4596302769976,2.1625713992357176,423.6349722814628,1,7742,training
-B-1761,benzthiazuron,"InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)",DTCJYIIKPVRVDD-UHFFFAOYSA-N,CNC(=O)Nc1sc2ccccc2n1,-4.2373,0.0,1,G1,207.258,2.0476,57.69840000000001,14.0,3.0,2.0,5.0,1.0,72.0,2.0,0.0,0.0,2.0,54.02,84.96420959864324,2.3104906039484137,432.77993566168897,1,7742,training
-B-1762,chlorotrinitromethane,"InChI=1S/CClN3O6/c2-1(3(6)7,4(8)9)5(10)11",GNZCDDDPGSFZFG-UHFFFAOYSA-N,[O-][N+](=O)C(Cl)([N+]([O-])=O)[N+]([O-])=O,-1.9259,0.0,1,G1,185.479,-0.3334000000000001,29.567200000000003,11.0,6.0,0.0,10.0,3.0,62.0,0.0,0.0,0.0,0.0,129.42000000000002,63.00144442221063,4.985152095352672,187.8281853158276,1,7742,training
-B-1764,propane-1-thiosulfinic acid s-propyl ester,"InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3",XPRZAEWSYWTDSQ-UHFFFAOYSA-N,CCCS[S](=O)CCC,-0.9199,0.0,1,G1,166.31099999999995,2.2033000000000005,46.049400000000034,9.0,2.0,0.0,3.0,5.0,56.0,0.0,0.0,0.0,0.0,17.07,63.4612879151034,3.0613168393721577,83.12704561867443,1,7742,training
-B-1765,"1,3-benzenedicarboxylic acid, 2-methoxy-","InChI=1S/C9H8O5/c1-14-7-5(8(10)11)3-2-4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",ZRWAPLTWCQQSAN-UHFFFAOYSA-N,COc1c(cccc1C(O)=O)C(O)=O,-2.2926,0.0,1,G1,196.158,1.0916,46.912600000000005,14.0,3.0,2.0,5.0,3.0,74.0,1.0,0.0,0.0,1.0,83.83000000000001,79.55128639667323,3.3940405061093943,350.53874558784804,1,7742,training
-B-1766,"propanoic acid, 4-nitrophenyl ester","InChI=1S/C9H9NO4/c1-2-9(11)14-8-5-3-7(4-6-8)10(12)13/h3-6H,2H2,1H3",DCQWRDUXRZSWHI-UHFFFAOYSA-N,CCC(=O)Oc1ccc(cc1)[N+]([O-])=O,-3.8925,0.0,1,G1,195.174,1.9102,49.02240000000001,14.0,4.0,0.0,5.0,3.0,74.0,1.0,0.0,0.0,1.0,69.44,80.45427251473723,2.7334192841065263,344.33451632505984,1,7742,training
-B-1767,"pentanoic acid, 4-nitrophenyl ester","InChI=1S/C11H13NO4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3",RJQXEHRFVKJLJO-UHFFFAOYSA-N,CCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O,-4.3945,0.0,1,G1,223.228,2.690400000000001,58.25640000000003,16.0,4.0,0.0,5.0,5.0,86.0,1.0,0.0,0.0,1.0,69.44,93.18415674353044,2.54705117822066,372.0758818636124,1,7742,training
-B-1769,"l-valine, n-glycyl-","InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)",STKYPAFSDFAEPH-UHFFFAOYSA-N,CC(C)C(NC(=O)CN)C(O)=O,0.4579,0.0,1,G1,174.2,-0.829499999999999,43.4589,12.0,3.0,3.0,5.0,4.0,70.0,0.0,0.0,0.0,0.0,92.42000000000002,70.93593454711349,4.141657487850216,179.4903018475817,1,7742,training
-B-1770,"hexanediamide, n,n'-bis(2-hydroxyethyl)-","InChI=1S/C10H20N2O4/c13-7-5-11-9(15)3-1-2-4-10(16)12-6-8-14/h13-14H,1-8H2,(H,11,15)(H,12,16)",OSGRUAAPIRXZTJ-UHFFFAOYSA-N,OCCNC(=O)CCCCC(=O)NCCO,0.4121,0.0,1,G1,232.28,-1.2361999999999986,58.659000000000034,16.0,4.0,4.0,6.0,9.0,94.0,0.0,0.0,0.0,0.0,98.66,95.0349661290947,3.312575555451382,186.99571027116747,1,7742,training
-B-1771,"3,4-dichlorobenzyl methylcarbamate","InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)",DSVOTYIOPGIVPP-UHFFFAOYSA-N,CNC(=O)OCc1ccc(Cl)c(Cl)c1,-3.1389,0.0,1,G1,234.082,2.849400000000001,55.70670000000002,14.0,2.0,1.0,5.0,2.0,76.0,1.0,0.0,0.0,1.0,38.33,91.9576914296088,2.5970898202238173,341.5838810441725,1,7742,training
-B-1772,chlorbufam,"InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)",ULBXWWGWDPVHAO-UHFFFAOYSA-N,CC(OC(=O)Nc1cccc(Cl)c1)C#C,-2.6172,0.0,1,G1,223.659,2.910200000000001,59.85070000000002,15.0,2.0,1.0,4.0,2.0,78.0,1.0,0.0,0.0,1.0,38.33,93.38353482337963,2.5583630009752976,397.8195493831233,1,7742,training
-B-1773,p-bromophenylurea,"InChI=1S/C7H7BrN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)",PFQUUCXMPUNRLA-UHFFFAOYSA-N,NC(=O)Nc1ccc(Br)cc1,-1.6336,0.0,1,G1,215.05,1.9397,47.34810000000001,11.0,1.0,2.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,55.120000000000005,72.71516782019947,2.7362980721056545,257.6480131294879,1,7742,training
-B-1774,1-bromo-2-ethylbenzene,"InChI=1S/C8H9Br/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3",HVRUGFJYCAFAAN-UHFFFAOYSA-N,CCc1ccccc1Br,-3.6702,0.0,1,G1,185.064,3.0115000000000016,43.52000000000002,9.0,0.0,0.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,0.0,64.02883495393154,3.0065240073265844,193.51405299160075,1,7742,training
-B-1775,chloroxuron,"InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)",IVUXTESCPZUGJC-UHFFFAOYSA-N,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,-4.8953,0.0,1,G1,290.75,4.225800000000003,80.67370000000004,20.0,2.0,1.0,5.0,3.0,104.0,2.0,0.0,0.0,2.0,41.57000000000001,122.47135307899455,2.0092277497890008,579.827438063463,1,7742,training
-B-1776,siduron,"InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)",JXVIIQLNUPXOII-UHFFFAOYSA-N,CC1CCCCC1NC(=O)Nc2ccccc2,-4.1108,0.0,1,G1,232.32700000000003,3.386800000000001,70.01640000000005,17.0,1.0,2.0,3.0,2.0,92.0,1.0,1.0,1.0,2.0,41.13,102.60635534840048,1.8444317603693567,363.7447760896648,1,7742,training
-B-1777,"benzene, 1,2-dichloro-3-methoxy-","InChI=1S/C7H6Cl2O/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3",HFEASCCDHUVYKU-UHFFFAOYSA-N,COc1cccc(Cl)c1Cl,-3.309,0.0,1,G1,177.02999999999997,3.0020000000000016,43.01400000000002,10.0,1.0,0.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,9.23,69.5164229171638,3.14303948130643,235.04775799182192,1,7742,training
-B-1778,"benzene, 1,3-dichloro-2-methoxy-","InChI=1S/C7H6Cl2O/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3",KZLMCDNAVVJKPX-UHFFFAOYSA-N,COc1c(Cl)cccc1Cl,-3.1019,0.0,1,G1,177.03,3.0020000000000007,43.01400000000002,10.0,1.0,0.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,9.23,69.5164229171638,3.1694511920127173,214.79775799182195,1,7742,training
-B-1779,"2-propenamide, 3-(2-nitrophenyl)-","InChI=1S/C9H8N2O3/c10-9(12)6-5-7-3-1-2-4-8(7)11(13)14/h1-6H,(H2,10,12)",RASLWNGTMHFPIQ-UHFFFAOYSA-N,NC(=O)C=Cc1ccccc1[N+]([O-])=O,-1.2837,0.0,1,G1,192.174,1.0933000000000002,51.3248,14.0,3.0,1.0,5.0,3.0,72.0,1.0,0.0,0.0,1.0,86.22999999999999,79.9910149500588,3.0744652861118364,398.7984696519948,1,7742,training
-B-1780,"1h-purine, 6-methyl-","InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)",SYMHUEFSSMBHJA-UHFFFAOYSA-N,Cc1ncnc2nc[nH]c12,0.1735,0.0,1,G1,134.142,0.6613199999999999,36.4207,10.0,3.0,1.0,4.0,0.0,50.0,2.0,0.0,0.0,2.0,54.46,57.34611412948261,2.950090305322589,351.2753028763378,1,7742,training
-B-1781,butylate,"InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3",BMTAFVWTTFSTOG-UHFFFAOYSA-N,CCSC(=O)N(CC(C)C)CC(C)C,-3.684,0.0,1,G1,217.378,3.4735000000000023,64.77700000000004,14.0,2.0,0.0,3.0,5.0,84.0,0.0,0.0,0.0,0.0,20.31,92.433137967408,4.151457931255603,158.6704666146524,1,7742,training
-B-1783,n-decylamine,"InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3",MHZGKXUYDGKKIU-UHFFFAOYSA-N,CCCCCCCCCCN,-2.4564,0.0,1,G1,157.301,3.0858000000000008,51.66440000000003,11.0,1.0,1.0,1.0,8.0,68.0,0.0,0.0,0.0,0.0,26.02,71.36362075441176,2.6909155266923976,53.89311688209828,1,7742,training
-B-1784,ethyl b-phenylpropionate,"InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3",JAGZUIGGHGTFHO-UHFFFAOYSA-N,CCOC(=O)CCc1ccccc1,-2.9086,0.0,1,G1,178.23100000000002,2.1823,51.39600000000004,13.0,2.0,0.0,2.0,4.0,70.0,1.0,0.0,0.0,1.0,26.3,78.53118102103066,2.310042822879905,254.05260581186823,1,7742,training
-B-1786,aminocarb,"InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)",IMIDOCRTMDIQIJ-UHFFFAOYSA-N,CNC(=O)Oc1ccc(N(C)C)c(C)c1,-2.3572,0.0,1,G1,208.261,1.77922,60.58970000000003,15.0,3.0,1.0,4.0,2.0,82.0,1.0,0.0,0.0,1.0,41.57,89.84087687484205,2.8663948066468974,361.6055960561882,1,7742,training
-B-1787,methiocarb,"InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)",YFBPRJGDJKVWAH-UHFFFAOYSA-N,CNC(=O)Oc1cc(C)c(SC)c(C)c1,-3.9214,0.2157999999999997,2,G3,225.313,2.743540000000001,62.78070000000003,15.0,3.0,1.0,4.0,2.0,82.0,1.0,0.0,0.0,1.0,38.33,94.20415323000393,2.980889961781368,353.8458253198426,1,7742,training
-B-1788,propylcyclopentane,"InChI=1S/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3",KDIAMAVWIJYWHN-UHFFFAOYSA-N,CCCC1CCCC1,-4.7404,0.0,1,G1,112.216,2.976700000000002,36.86599999999999,8.0,0.0,0.0,0.0,2.0,48.0,0.0,1.0,1.0,1.0,0.0,52.28801467507659,2.0584046167758574,51.058650025961626,1,7742,training
-B-1789,"propanamide, 2-hydroxy-","InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)",SXQFCVDSOLSHOQ-UHFFFAOYSA-N,CC(O)C(N)=O,0.9435,0.0,1,G1,89.09400000000001,-1.1475000000000002,20.875200000000003,6.0,2.0,2.0,3.0,1.0,36.0,0.0,0.0,0.0,0.0,63.32,35.76478180587526,3.2575861612334887,59.813537528125096,1,7742,training
-B-1791,diethyl pimelate,"InChI=1S/C11H20O4/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3",LKKOGZVQGQUVHF-UHFFFAOYSA-N,CCOC(=O)CCCCCC(=O)OCC,-2.0408,0.0139,2,G3,216.277,2.0631,56.35100000000004,15.0,4.0,0.0,4.0,8.0,88.0,0.0,0.0,0.0,0.0,52.60000000000001,90.93880683089694,3.241244851575438,169.02694288582546,1,7742,training
-B-1792,diethyl suberate,"InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3",PEUGOJXLBSIJQS-UHFFFAOYSA-N,CCOC(=O)CCCCCCC(=O)OCC,-2.5304,0.0,1,G1,230.30399999999997,2.4532000000000007,60.968000000000046,16.0,4.0,0.0,4.0,9.0,94.0,0.0,0.0,0.0,0.0,52.60000000000001,97.30374894529356,3.2089000399030327,179.19544121138722,1,7742,training
-B-1793,"1,2-dichloronaphthalene",InChI=1S/C10H6Cl2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H,MOXLHAPKZWTHEX-UHFFFAOYSA-N,Clc1ccc2ccccc2c1Cl,-6.1611,0.0,1,G1,197.064,4.146600000000001,53.96800000000002,12.0,0.0,0.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,80.71960010499551,2.9077745072579826,421.10813525322834,1,7742,training
-B-1794,"1,8-dichloronaphthalene",InChI=1S/C10H6Cl2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,ADRYPAGQXFMVFP-UHFFFAOYSA-N,Clc1cccc2cccc(Cl)c12,-5.7963,0.0,1,G1,197.064,4.146600000000001,53.96800000000002,12.0,0.0,0.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,80.7196001049955,2.9609415115705566,384.3581352532283,1,7742,training
-B-1796,"2,4-dihydroxyazobenzene","InChI=1S/C12H10N2O2/c15-10-6-7-11(12(16)8-10)14-13-9-4-2-1-3-5-9/h1-8,13,16H/b14-11+",PULNESMFDLBKAZ-SDNWHVSQSA-N,OC/1=CC(=O)C=CC1=N/Nc2ccccc2,-3.0299,0.0,1,G1,214.224,2.0353,62.35850000000002,16.0,4.0,2.0,4.0,2.0,80.0,1.0,0.0,1.0,2.0,61.69,92.6070951299218,2.1196043409156973,487.00004134258296,1,7742,training
-B-1797,"dl-allothreonine, o-methyl-","InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)",FYCWLJLGIAUCCL-UHFFFAOYSA-N,COC(C)C(N)C(O)=O,0.4853,0.0063,2,G3,133.147,-0.5668000000000002,32.08219999999999,9.0,3.0,2.0,4.0,3.0,54.0,0.0,0.0,0.0,0.0,72.55000000000001,53.60821126417535,3.716136771182721,104.37622970804894,1,7742,training
-B-1799,"phenol, 4,4'-(3-methylbutylidene)bis-","InChI=1S/C17H20O2/c1-12(2)11-17(13-3-7-15(18)8-4-13)14-5-9-16(19)10-6-14/h3-10,12,17-19H,11H2,1-2H3",SRFHDEQOIMRMHH-UHFFFAOYSA-N,CC(C)CC(c1ccc(O)cc1)c2ccc(O)cc2,-3.3674,0.0,1,G1,256.345,4.275800000000004,77.51160000000004,19.0,2.0,2.0,2.0,4.0,100.0,2.0,0.0,0.0,2.0,40.46,113.90167540193607,2.3464546554518786,466.4632579112621,1,7742,training
-B-1800,"pentanedioic acid, 2,4-dimethyl-","InChI=1S/C7H12O4/c1-4(6(8)9)3-5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t4-,5+",VIWYMIDWAOZEAZ-SYDPRGILSA-L,C[C@@H](C[C@@H](C)C([O-])=O)C([O-])=O,-0.4564,0.0,1,G1,158.153,-1.8514999999999997,32.95899999999998,11.0,4.0,0.0,4.0,4.0,64.0,0.0,0.0,0.0,0.0,80.25999999999999,64.84041541868874,3.844226696925943,145.82350886146327,1,7742,training
-B-1802,"benzene, 1-bromo-3-isothiocyanato-",InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H,ZMGMGHNOACSMQN-UHFFFAOYSA-N,Brc1cccc(c1)N=C=S,-4.0851,0.0,1,G1,214.087,3.1834000000000007,48.82800000000001,10.0,2.0,0.0,3.0,1.0,50.0,1.0,0.0,0.0,1.0,12.36,72.91799557259993,3.061972168711611,278.6895252608723,1,7742,training
-B-1804,"1,3-benzenediol, 4-cyclohexyl-","InChI=1S/C12H16O2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h6-9,13-14H,1-5H2",LSEHCENPUMUIKC-UHFFFAOYSA-N,Oc1ccc(C2CCCCC2)c(O)c1,-2.5763,0.0,1,G1,192.258,3.145500000000001,55.59760000000004,14.0,2.0,2.0,2.0,1.0,76.0,1.0,1.0,1.0,2.0,40.46,84.20369215673944,2.21597172582517,314.09780984827137,1,7742,training
-B-1805,endosulfan diol,"InChI=1S/C9H8Cl6O2/c10-5-6(11)8(13)4(2-17)3(1-16)7(5,12)9(8,14)15/h3-4,16-17H,1-2H2",GTSJHTSVFKEASK-UHFFFAOYSA-N,OCC1C(CO)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl,-3.0802,0.0,1,G1,360.8789999999999,3.0489,71.48860000000002,17.0,2.0,2.0,8.0,2.0,98.0,0.0,1.0,2.0,2.0,40.46,128.36558746944175,2.716115159554925,362.9473173404904,1,7742,training
-B-1806,"benzoic acid, 2-(4-bromobenzoyl)-","InChI=1S/C14H9BrO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)",NONNFIAFWRSPPY-UHFFFAOYSA-N,OC(=O)c1ccccc1C(=O)c2ccc(Br)cc2,-3.0074,0.0,1,G1,305.12699999999995,3.378300000000001,70.97580000000002,18.0,2.0,1.0,4.0,3.0,90.0,2.0,0.0,0.0,2.0,54.37,112.20320711227912,2.459795907470056,602.6910984790119,1,7742,training
-B-1807,4-ethylamino-6-isopropylamino-s-triazin-2-ol,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,CCNC1=NC(=O)N=C(NC(C)C)N1,-4.5241,0.0,1,G1,197.242,0.4169999999999994,55.57510000000002,14.0,5.0,3.0,6.0,4.0,78.0,1.0,0.0,0.0,1.0,82.69999999999999,82.17630410157938,2.8902051322153888,345.83002983390577,1,7742,training
-B-1811,dicryl,"InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)",VCBRBUKGTWLJOB-UHFFFAOYSA-N,CC(=C)C(=O)Nc1ccc(Cl)c(Cl)c1,-4.4325,0.0,1,G1,230.094,3.508000000000002,59.90570000000002,14.0,1.0,1.0,4.0,2.0,74.0,1.0,0.0,0.0,1.0,29.1,92.51948528231428,2.831519833414496,387.7084301263921,1,7742,training
-B-1812,bcpc,"InChI=1S/C11H14ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h4-8H,3H2,1-2H3,(H,13,14)",CURLHBZYTFVCRG-UHFFFAOYSA-N,CCC(C)OC(=O)Nc1cccc(Cl)c1,-3.1727,0.0,1,G1,227.691,3.687000000000002,61.30870000000003,15.0,2.0,1.0,4.0,3.0,82.0,1.0,0.0,0.0,1.0,38.33,94.38430943152036,2.511727299171399,341.11473577962784,1,7742,training
-B-1813,"naphthalene, 2-(2-methylpropoxy)-","InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3",XOHIHZHSDMWWMS-UHFFFAOYSA-N,CC(C)COc1ccc2ccccc2c1,-5.2117,0.5838694118500003,2,G2,200.281,3.8746000000000023,64.28100000000003,15.0,1.0,0.0,1.0,3.0,78.0,2.0,0.0,0.0,2.0,9.23,90.6863813383255,2.228482483774148,445.7879061490424,1,7742,training
-B-1815,"2,7-dichloronaphthalene",InChI=1S/C10H6Cl2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6H,DWBQZSYTSNYEEJ-UHFFFAOYSA-N,Clc1ccc2ccc(Cl)cc2c1,-5.9217,0.0,1,G1,197.064,4.146600000000001,53.968000000000025,12.0,0.0,0.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,80.71960010499551,2.797846408466882,384.3581352532283,1,7742,training
-B-1816,"1h-pyrrole-2-carboxylic acid, 3,5-dimethyl-, eth","InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3",IZSBSZYFPYIJDI-UHFFFAOYSA-N,CCOC(=O)c1[nH]c(C)cc1C,-2.6212,0.0,1,G1,167.208,1.80824,46.22320000000003,12.0,2.0,1.0,3.0,2.0,66.0,1.0,0.0,0.0,1.0,42.09,71.74034144204494,2.86584548320798,288.71868404195976,1,7742,training
-B-1817,"1,3-benzenedicarboxylic acid, 4-methoxy-","InChI=1S/C9H8O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",JIICYHFLIOGGHE-UHFFFAOYSA-N,COc1ccc(cc1C(O)=O)C(O)=O,-3.1165,0.0,1,G1,196.158,1.0916,46.912600000000005,14.0,3.0,2.0,5.0,3.0,74.0,1.0,0.0,0.0,1.0,83.83000000000001,79.55128639667323,3.274414445393388,382.788745587848,1,7742,training
-B-1818,"1,2-dimethylcyclohexane (cis)","InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8+",KVZJLSYJROEPSQ-OCAPTIKFSA-N,C[C@H]1CCCC[C@H]1C,-4.2719,0.4999499999999999,2,G3,112.216,2.832600000000001,36.79599999999999,8.0,0.0,0.0,0.0,0.0,48.0,0.0,1.0,1.0,1.0,0.0,52.28801467507656,2.2794002709583667,56.43856189774725,1,7742,training
-B-1820,"butane, 2,3-dichloro-, (r*,r*)-(.+-.)-","InChI=1S/C4H8Cl2/c1-3(5)4(2)6/h3-4H,1-2H3/t3-,4-/m1/s1",RMISVOPUIFJTEO-QWWZWVQMSA-N,C[C@@H](Cl)[C@@H](C)Cl,-2.3541,0.0,1,G1,127.014,2.2410000000000005,30.62999999999999,6.0,0.0,0.0,2.0,1.0,38.0,0.0,0.0,0.0,0.0,0.0,48.440609824782726,2.993497243478473,26.52932501298081,1,7742,training
-B-1821,"1-naphthalenecarboxylic acid, 8-nitro-","InChI=1S/C11H7NO4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H,13,14)",USMKVLABRYGBJX-UHFFFAOYSA-N,OC(=O)c1cccc2cccc(c12)[N+]([O-])=O,-2.7501,0.0,1,G1,217.18,2.446200000000001,57.5617,16.0,3.0,1.0,5.0,2.0,80.0,2.0,0.0,0.0,2.0,80.44,90.08674134036836,2.924515991348853,542.8042984015815,1,7742,training
-B-1822,4-methyloctane,"InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3",DOGIHOCMZJUJNR-UHFFFAOYSA-N,CCCCC(C)CCC,-6.0474,0.0,1,G1,128.259,3.6128000000000022,43.59700000000001,9.0,0.0,0.0,0.0,5.0,56.0,0.0,0.0,0.0,0.0,0.0,59.658787943002416,2.9548225727898,48.0,1,7742,training
-B-1824,"naphthalene, 1-methoxy-","InChI=1S/C11H10O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3",NQMUGNMMFTYOHK-UHFFFAOYSA-N,COc1cccc2ccccc12,-4.1992,0.0,1,G1,158.2,2.8484000000000007,50.50000000000003,12.0,1.0,0.0,1.0,1.0,60.0,2.0,0.0,0.0,2.0,9.23,71.59155499513565,2.7909670297392646,387.6311749791205,1,7742,training
-B-1825,(+)-fenchol,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1",IAIHUHQCLTYTSF-MRTMQBJTSA-N,CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O,-2.2702,0.0,1,G1,154.253,2.1935000000000007,45.23580000000002,11.0,1.0,1.0,1.0,0.0,64.0,0.0,2.0,2.0,2.0,20.23,68.80630150253658,2.338936599612258,180.5569111106811,1,7742,training
-B-1826,"pentane, 3,3-bis(ethylsulfonyl)-","InChI=1S/C9H20O4S2/c1-5-9(6-2,14(10,11)7-3)15(12,13)8-4/h5-8H2,1-4H3",VTZYVPLHCQBWSP-UHFFFAOYSA-N,CCC(CC)([S](=O)(=O)CC)[S](=O)(=O)CC,-2.0625,0.0,1,G1,256.38899999999995,1.3721,62.23460000000004,15.0,4.0,0.0,6.0,6.0,92.0,0.0,0.0,0.0,0.0,68.28,92.90958470657556,5.886107682895368,351.828281512136,1,7742,training
-B-1827,tetrasul,InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H,QUWSDLYBOVGOCW-UHFFFAOYSA-N,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,-7.0335,0.0,1,G1,324.059,6.451400000000001,77.04700000000001,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,0.0,123.82467225845292,2.2962610484217487,536.9470467453648,1,7742,training
-B-1830,octachloronaphthalene,InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12,RTNLUFLDZOAXIC-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl,-9.703,0.0,1,G1,403.734,8.067,84.028,18.0,0.0,0.0,8.0,0.0,96.0,2.0,0.0,0.0,2.0,0.0,142.53919746628554,3.2161246449441507,562.85273182753,1,7742,training
-B-1831,m-aminobenzonitrile,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",NJXPYZHXZZCTNI-UHFFFAOYSA-N,Nc1cccc(c1)C#N,-1.1693,0.0,1,G1,118.139,1.1404800000000002,35.569400000000016,9.0,2.0,1.0,2.0,0.0,44.0,1.0,0.0,0.0,1.0,49.81,53.528815612375,3.11920179192052,247.3382179862608,1,7742,training
-B-1832,nonanonitrile,"InChI=1S/C9H17N/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3",PLZZPPHAMDJOSR-UHFFFAOYSA-N,CCCCCCCCC#N,-3.2987,0.0,1,G1,139.242,3.260580000000002,43.606000000000016,10.0,1.0,0.0,1.0,6.0,58.0,0.0,0.0,0.0,0.0,23.79,64.05136762447114,2.723360598747554,91.39161360323428,1,7742,training
-B-1834,2-phenethylisothiocyanate,"InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2",IZJDOKYDEWTZSO-UHFFFAOYSA-N,S=C=NCCc1ccccc1,-3.1714,0.0,1,G1,163.245,2.3319,50.03900000000002,11.0,2.0,0.0,2.0,3.0,56.0,1.0,0.0,0.0,1.0,12.36,71.7803321957518,2.4484927862349912,249.5250600730738,1,7742,training
-B-1835,"2,3,3-trichloro-2-propenoic acid","InChI=1S/C3HCl3O2/c4-1(2(5)6)3(7)8/h(H,7,8)/p-1",WMUBNWIGNSIRDH-UHFFFAOYSA-M,[O-]C(=O)C(Cl)=C(Cl)Cl,-0.4659,0.0,1,G1,174.39,0.6217999999999999,29.592,8.0,2.0,0.0,5.0,1.0,46.0,0.0,0.0,0.0,0.0,40.13,60.64508675732331,4.226619286896471,135.4639615981846,1,7742,training
-B-1836,"1h-purine, 8-(trifluoromethyl)-","InChI=1S/C6H3F3N4/c7-6(8,9)5-12-3-1-10-2-11-4(3)13-5/h1-2H,(H,10,11,12,13)",YGINUNRCDDYFKD-UHFFFAOYSA-N,FC(F)(F)c1[nH]c2cncnc2n1,-0.4505,0.0,1,G1,188.112,1.3716999999999997,36.6857,13.0,3.0,1.0,7.0,0.0,68.0,2.0,0.0,0.0,2.0,54.46,69.84272033826132,2.625835905305616,399.6171391663772,1,7742,training
-B-1837,5-phenylpentanoic acid,"InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",BYHDDXPKOZIZRV-UHFFFAOYSA-N,OC(=O)CCCCc1ccccc1,-2.4657,0.23285,2,G3,178.23100000000002,2.484000000000001,51.63280000000003,13.0,1.0,1.0,2.0,5.0,70.0,1.0,0.0,0.0,1.0,37.3,78.2118695437198,2.168624668395278,254.05260581186823,1,7742,training
-B-1839,"phosphoric acid,2-chloro-(2,4-dichlorophenyl)vin","InChI=1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3/b10-6-",QSGNQELHULIMSJ-POHAHGRESA-N,CO[P](=O)(OC)OC(=C\Cl)/c1ccc(Cl)cc1Cl,-3.4066,0.0,1,G1,331.519,4.948100000000002,73.00150000000002,18.0,4.0,0.0,8.0,5.0,100.0,1.0,0.0,0.0,1.0,44.760000000000005,120.0016135885399,3.086993894763407,495.8962011253302,1,7742,training
-B-1840,prothoate,"InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)",QTXHFDHVLBDJIO-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCC(=O)NC(C)C,-2.0575,0.0,1,G1,285.37100000000004,2.5417000000000005,73.27370000000003,16.0,5.0,1.0,7.0,8.0,96.0,0.0,0.0,0.0,0.0,47.56,106.76221517923746,4.111101287308404,251.13865282819253,1,7742,training
-B-1841,vamidothion,"InChI=1S/C8H18NO4PS2/c1-9-8(10)4-5-15-6-7-16-14(11,12-2)13-3/h4-7H2,1-3H3,(H,9,10)",CUJJSLYROAWARJ-UHFFFAOYSA-N,CNC(=O)CCSCCS[P](=O)(OC)OC,0.5416,0.0,1,G1,287.343,1.9898,70.09120000000004,16.0,6.0,1.0,8.0,9.0,96.0,0.0,0.0,0.0,0.0,64.63000000000001,104.69006566146822,3.465579656243774,244.19280948873623,1,7742,training
-B-1842,"1-naphthalenecarboxylic acid, 2-hydroxy-","InChI=1S/C11H8O3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-6,12H,(H,13,14)",UPHOPMSGKZNELG-UHFFFAOYSA-N,OC(=O)c1c(O)ccc2ccccc12,-3.1284,0.0,1,G1,188.182,2.2436,52.57210000000002,14.0,2.0,2.0,3.0,1.0,70.0,2.0,0.0,0.0,2.0,57.53,80.22799937006457,2.8951601769882984,502.858845345137,1,7742,training
-B-1845,"trans-cyclohexane-1,2-dicarboxylic acid","InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)",QSAWQNUELGIYBC-UHFFFAOYSA-N,OC(=O)C1CCCCC1C(O)=O,-1.935,0.0,1,G1,172.18,0.9620000000000002,40.71960000000001,12.0,2.0,2.0,4.0,2.0,68.0,0.0,1.0,1.0,1.0,74.6,70.19952637955613,2.665364343758954,177.23454122869498,1,7742,training
-B-1846,"2h-purin-2-one, 1,3-dihydro-","InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)",CRIZPXKICGBNKG-UHFFFAOYSA-N,O=C1Nc2nc[nH]c2C=N1,-1.7136,0.0,1,G1,136.11399999999998,-0.3538,34.50940000000001,10.0,3.0,2.0,5.0,0.0,50.0,2.0,0.0,0.0,2.0,74.43,55.14269411512976,2.990320309898347,400.9401973912069,1,7742,training
-B-1847,"1h-purine-2,6,8(3h)-trione, 7,9-dihydro-1,3,7,9-",InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3,QGDOQULISIQFHQ-UHFFFAOYSA-N,CN1C(=O)N(C)C2=C(N(C)C(=O)N2C)C1=O,-0.9527,0.0,1,G1,224.22,-1.725599999999999,58.64200000000002,16.0,7.0,0.0,7.0,0.0,86.0,2.0,0.0,0.0,2.0,70.93,89.76539271918503,3.363889360790429,756.1130205486448,1,7742,training
-B-1848,phosalone,"InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3",IOUNQDKNJZEDEP-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12,-5.0813,0.0758499999999999,2,G3,367.8160000000001,4.236100000000003,90.61200000000002,21.0,7.0,0.0,9.0,7.0,116.0,2.0,0.0,0.0,2.0,53.6,136.01855823434258,2.2526661246596325,719.6059926791268,1,7742,training
-B-1849,flurenol-butyl,"InChI=1S/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3",PSGPXWYGJGGEEG-UHFFFAOYSA-N,CCCCOC(=O)C1(O)c2ccccc2c3ccccc13,-3.8885,0.0,1,G1,282.33900000000006,3.2462000000000018,80.74380000000004,21.0,3.0,1.0,3.0,4.0,108.0,2.0,0.0,1.0,3.0,46.53,123.7416199401581,2.067770105248944,630.1685858830326,1,7742,training
-B-1850,cdea,"InChI=1S/C6H12ClNO/c1-3-8(4-2)6(9)5-7/h3-5H2,1-2H3",CQQUWTMMFMJEFE-UHFFFAOYSA-N,CCN(CC)C(=O)CCl,-0.243,0.0,1,G1,149.62099999999998,1.0936,38.648,9.0,1.0,0.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,20.31,60.7885835969414,3.6437564476124793,91.05865002596164,1,7742,training
-B-1851,propyl benzoate,"InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",UDEWPOVQBGFNGE-UHFFFAOYSA-N,CCCOC(=O)c1ccccc1,-2.6701,0.0,1,G1,164.20399999999998,2.2534,47.01550000000003,12.0,2.0,0.0,2.0,3.0,64.0,1.0,0.0,0.0,1.0,26.3,72.16623890663405,2.539556056342092,241.27530899395387,1,7742,training
-B-1852,"benzenemethanol, 5-bromo-2-hydroxy-","InChI=1S/C7H7BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2",KNKRHSVKIORZQB-UHFFFAOYSA-N,OCc1cc(Br)ccc1O,-0.2072,0.0,1,G1,203.035,1.647,41.72960000000002,10.0,2.0,2.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,40.46,67.25236034392695,3.090683646458197,235.04775799182192,1,7742,training
-B-1853,"butanedioic acid, (1-methylethyl)-","InChI=1S/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)",RKAFKUROUOLPOL-UHFFFAOYSA-N,CC(C)C(CC(O)=O)C(O)=O,-0.4073,0.0,1,G1,160.16899999999998,0.8179000000000001,38.21659999999999,11.0,2.0,2.0,4.0,4.0,64.0,0.0,0.0,0.0,0.0,74.6,64.84041541868874,4.11529460833615,161.82350886146327,1,7742,training
-B-1854,"n-acetyl-l-phenylalanine, ethyl ester","InChI=1S/C13H17NO3/c1-3-17-13(16)12(14-10(2)15)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,14,15)/t12-/m0/s1",YIVZYFDBEPMPNL-LBPRGKRZSA-N,CCOC(=O)[C@H](Cc1ccccc1)NC(C)=O,-1.7557,0.0,1,G1,235.283,1.2969,64.38370000000003,17.0,3.0,1.0,4.0,5.0,92.0,1.0,0.0,0.0,1.0,55.4,100.97244953347568,2.695351301044562,375.5107816340442,1,7742,training
-B-1855,"1,2,3,5-tetrafluorobenzene",InChI=1S/C6H2F4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,UHHYOKRQTQBKSB-UHFFFAOYSA-N,Fc1cc(F)c(F)c(F)c1,-2.3057,0.0,1,G1,150.074,2.2430000000000003,26.274,10.0,0.0,0.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,54.09354473120191,3.310532874722407,232.91988337222983,1,7742,training
-B-1856,"2,2-dimethyl-1-pentanol","InChI=1S/C7H16O/c1-4-5-7(2,3)6-8/h8H,4-6H2,1-3H3",QTOMCRXZFDHJOL-UHFFFAOYSA-N,CCCC(C)(C)CO,-1.4391,0.5099753392730542,3,G4,116.20399999999998,1.805,35.77479999999999,8.0,1.0,1.0,1.0,3.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,3.373381552563661,57.4071655715584,1,7742,training
-B-1857,"3,4-(methylenedioxy)cinnamic acid","InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2-",QFQYZMGOKIROEC-RQOWECAXSA-N,OC(=O)\C=C/c1ccc2OCOc2c1,-3.8523,0.0,1,G1,192.17,1.5131,49.23480000000002,14.0,3.0,1.0,4.0,2.0,72.0,1.0,0.0,1.0,2.0,55.760000000000005,80.37858370262344,2.24526647484614,395.108513716102,1,7742,training
-B-1859,10-methyl-benz(a)anthracene,"InChI=1S/C19H14/c1-13-6-7-15-11-16-9-8-14-4-2-3-5-18(14)19(16)12-17(15)10-13/h2-12H,1H3",WUMGYHICFXGLAB-UHFFFAOYSA-N,Cc1ccc2cc3ccc4ccccc4c3cc2c1,-6.644,0.0,1,G1,242.321,5.454620000000004,83.69700000000003,19.0,0.0,0.0,0.0,0.0,90.0,4.0,0.0,0.0,4.0,0.0,111.8413388290992,2.232112909661565,916.7400111490208,1,7742,training
-B-1860,9-methylbenz(a)anthracene,"InChI=1S/C19H14/c1-13-6-7-15-12-19-16(11-17(15)10-13)9-8-14-4-2-3-5-18(14)19/h2-12H,1H3",KYJPMPXTXCFCRM-UHFFFAOYSA-N,Cc1ccc2cc3c(ccc4ccccc34)cc2c1,-6.8162,0.0,1,G1,242.321,5.454620000000004,83.69700000000003,19.0,0.0,0.0,0.0,0.0,90.0,4.0,0.0,0.0,4.0,0.0,111.8413388290992,2.221063067428523,916.7400111490208,1,7742,training
-B-1861,6-methylbenzo(a)pyrene,"InChI=1S/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3",YFYHJNJCAGHSFA-UHFFFAOYSA-N,Cc1c2ccccc2c3ccc4cccc5ccc1c3c45,-8.5234,0.0,1,G1,266.343,6.045620000000003,92.38900000000004,21.0,0.0,0.0,0.0,0.0,98.0,5.0,0.0,0.0,5.0,0.0,122.50202824096998,2.2577078741048795,1116.7500637406124,1,7742,training
-B-1862,2(3h)-benzoxazolethione,"InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)",FLFWJIBUZQARMD-UHFFFAOYSA-N,S=C1Nc2ccccc2O1,-2.1795,0.0,1,G1,151.18999999999997,2.4903900000000005,41.398700000000005,10.0,2.0,1.0,3.0,0.0,50.0,2.0,0.0,0.0,2.0,28.93,62.4858251434604,3.007619546803024,364.89835341124046,1,7742,training
-B-1864,1-chloro-3-isothiocyanato-benzene,InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H,WGXCKFMVBAOIFH-UHFFFAOYSA-N,Clc1cccc(c1)N=C=S,-3.9507,0.0,1,G1,169.636,3.074300000000001,46.13800000000001,10.0,2.0,0.0,3.0,1.0,50.0,1.0,0.0,0.0,1.0,12.36,69.35371419384025,3.061972168711611,278.6895252608723,1,7742,training
-B-1865,"1,8-nonadiyne","InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2",DMOVPHYFYSASTC-UHFFFAOYSA-N,C#CCCCCCC#C,-2.983,0.0,1,G1,120.195,2.2033000000000005,40.75100000000001,9.0,0.0,0.0,0.0,4.0,48.0,0.0,0.0,0.0,0.0,0.0,57.65723872672096,2.787167523586374,103.95418659385768,1,7742,training
-B-1867,"phosphonic acid, ethyl-, dibutyl ester","InChI=1S/C10H23O3P/c1-4-7-9-12-14(11,6-3)13-10-8-5-2/h4-10H2,1-3H3",SBRBXWIDHBSVPD-UHFFFAOYSA-N,CCCCO[P](=O)(CC)OCCCC,-1.5687,0.0,1,G1,222.26499999999996,3.8328000000000033,59.86750000000005,14.0,3.0,0.0,4.0,9.0,86.0,0.0,0.0,0.0,0.0,35.53,87.71376093276064,3.737825503323074,156.7500459686256,1,7742,training
-B-1868,dibutyl methylphosphonate,"InChI=1S/C9H21O3P/c1-4-6-8-11-13(3,10)12-9-7-5-2/h4-9H2,1-3H3",NPNBLTJGRBYCJB-UHFFFAOYSA-N,CCCCO[P](C)(=O)OCCCC,-1.4155,0.0,1,G1,208.23799999999997,3.442700000000002,55.250500000000045,13.0,3.0,0.0,4.0,8.0,80.0,0.0,0.0,0.0,0.0,35.53,81.34881881836402,3.4851076896510653,144.93880387261316,1,7742,training
-B-1869,"phenol, 2-phenoxy-","InChI=1S/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H",KDTZBYPBMTXCSO-UHFFFAOYSA-N,Oc1ccccc1Oc2ccccc2,-3.2286,0.0,1,G1,186.21,3.1845000000000017,54.622800000000026,14.0,2.0,1.0,2.0,2.0,70.0,2.0,0.0,0.0,2.0,29.46,82.39627630726389,2.2369588843757167,409.6767229032693,1,7742,training
-B-1870,tri-sec-butanolamine,"InChI=1S/C12H27NO3/c1-4-10(14)7-13(8-11(15)5-2)9-12(16)6-3/h10-12,14-16H,4-9H2,1-3H3",BFIAIMMAHAIVFT-UHFFFAOYSA-N,CCC(O)CN(CC(O)CC)CC(O)CC,-0.5229,0.0,1,G1,233.352,0.6010999999999993,65.33340000000005,16.0,4.0,3.0,4.0,9.0,98.0,0.0,0.0,0.0,0.0,63.93000000000001,98.89614921298364,4.145433411615663,137.8135375281251,1,7742,training
-B-1871,12-methylbenz(a)anthracene,"InChI=1S/C19H14/c1-13-17-8-4-3-7-15(17)12-16-11-10-14-6-2-5-9-18(14)19(13)16/h2-12H,1H3",ACYOLKMEHHTLAB-UHFFFAOYSA-N,Cc1c2ccccc2cc3ccc4ccccc4c13,-6.5648,0.0,1,G1,242.321,5.454620000000004,83.69700000000005,19.0,0.0,0.0,0.0,0.0,90.0,4.0,0.0,0.0,4.0,0.0,111.8413388290992,2.334130511633286,916.7400111490208,1,7742,training
-B-1873,glycidyl n-butyl ether,"InChI=1S/C7H14O2/c1-2-3-4-8-5-7-6-9-7/h7H,2-6H2,1H3",YSUQLAYJZDEMOT-UHFFFAOYSA-N,CCCCOCC1CO1,-0.8135,0.0,1,G1,130.18699999999998,1.2019,35.467,9.0,2.0,0.0,2.0,5.0,54.0,0.0,1.0,1.0,1.0,21.76,56.15016301969372,1.7060432961664127,69.31640245632484,1,7742,training
-B-1874,"4-methyl-2,6-dichlorophenol","InChI=1S/C7H6Cl2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3",YXEOEPYIBGTLML-UHFFFAOYSA-N,Cc1cc(Cl)c(O)c(Cl)c1,-1.4202,0.0,1,G1,177.03,3.0074200000000006,42.86380000000002,10.0,1.0,1.0,3.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,69.19711143985293,3.310532874722407,234.7781739221536,1,7742,training
-B-1875,"pteridine, 2-methyl-","InChI=1S/C7H6N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-4H,1H3",BIGRRCHSUAXSEE-UHFFFAOYSA-N,Cc1ncc2nccnc2n1,-0.1191,0.1726839180571125,3,G5,146.153,0.7282199999999999,39.865000000000016,11.0,4.0,0.0,4.0,0.0,54.0,2.0,0.0,0.0,2.0,51.56,63.35660168941482,2.828901215620696,384.85228689314886,1,7742,training
-B-1876,"pteridine, 4-methyl-","InChI=1S/C7H6N4/c1-5-6-7(11-4-10-5)9-3-2-8-6/h2-4H,1H3",WESDBLALURHRDL-UHFFFAOYSA-N,Cc1ncnc2nccnc12,-0.4658,0.1690046942148846,3,G5,146.15299999999996,0.7282199999999999,39.86500000000001,11.0,4.0,0.0,4.0,0.0,54.0,2.0,0.0,0.0,2.0,51.56,63.356601689414816,2.9131611636048604,379.6022868931489,1,7742,training
-B-1879,dodine,"InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)",YIKWKLYQRFRGPM-UHFFFAOYSA-N,CCCCCCCCCCCCN=C(N)N.CC(O)=O,-2.6592,0.0,1,G1,287.448,3.2716000000000003,85.83060000000005,20.0,2.0,3.0,5.0,11.0,120.0,0.0,0.0,0.0,0.0,101.7,123.38513151503663,0.0,235.2731249501922,1,7742,training
-B-1880,o-methoxybenzamide,"InChI=1S/C8H9NO2/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H2,9,10)",MNWSGMTUGXNYHJ-UHFFFAOYSA-N,COc1ccccc1C(N)=O,-1.7815,0.0,1,G1,151.16499999999996,0.7941,41.51190000000001,11.0,2.0,1.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,52.32,64.77624537485353,3.121219318886157,270.54949758389114,1,7742,training
-B-1881,glyphosine,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",OXHDYFKENBXUEM-UHFFFAOYSA-N,OC(=O)CN(C[P](O)(O)=O)C[P](O)(O)=O,-0.0256,0.0728,2,G3,263.079,-1.3566000000000005,48.16400000000002,15.0,4.0,5.0,11.0,6.0,90.0,0.0,0.0,0.0,0.0,155.6,84.65248273494227,4.525410345249786,292.6033589341277,1,7742,training
-B-1882,"ethanone, 2-(4-aminophenyl)-1-phenyl-","InChI=1S/C14H13NO/c15-13-8-6-11(7-9-13)10-14(16)12-4-2-1-3-5-12/h1-9H,10,15H2",XBDWIJCZQWUMMU-UHFFFAOYSA-N,Nc1ccc(CC(=O)c2ccccc2)cc1,-1.805,0.0,1,G1,211.26400000000004,2.6942000000000013,65.33090000000003,16.0,2.0,1.0,2.0,3.0,80.0,2.0,0.0,0.0,2.0,43.09,94.71979435141073,2.1105163490120478,473.8483450839556,1,7742,training
-B-1883,"4,4'-dichlorodiphenyl ether",InChI=1S/C12H8Cl2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,URUJZHZLCCIILC-UHFFFAOYSA-N,Clc1ccc(Oc2ccc(Cl)cc2)cc1,-4.7999,0.0,1,G1,239.101,4.785700000000003,62.97800000000003,15.0,1.0,0.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,9.23,98.20857500883122,2.1467113756182017,390.6842279806418,1,7742,training
-B-1886,"1,4,5,8-tetraaminoanthraquinone","InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2",JSFUMBWFPQSADC-UHFFFAOYSA-N,Nc1ccc(N)c2C(=O)c3c(N)ccc(N)c3C(=O)c12,-6.9515,0.0,1,G1,268.276,0.7908000000000002,77.39859999999999,20.0,6.0,4.0,6.0,0.0,100.0,2.0,0.0,1.0,3.0,138.22,113.89515738896338,2.4618026573276635,666.7462922813075,1,7742,training
-B-1887,medinoterb acetate,"InChI=1S/C13H16N2O6/c1-7-9(14(17)18)6-10(15(19)20)12(21-8(2)16)11(7)13(3,4)5/h6H,1-5H3",GZJNBGYLANALSV-UHFFFAOYSA-N,CC(=O)Oc1c(cc(c(C)c1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O,-4.4717,0.0,1,G1,296.279,3.034220000000002,74.49680000000002,21.0,6.0,0.0,8.0,3.0,114.0,1.0,0.0,0.0,1.0,112.58,120.56701669482344,3.887186967012368,630.5291477180689,1,7742,training
-B-1888,"glycine, n-formyl-","InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)",UGJBHEZMOKVTIM-UHFFFAOYSA-N,OC(=O)CNC=O,0.2672,0.0,1,G1,103.07699999999998,-1.183,21.7025,7.0,2.0,2.0,4.0,3.0,40.0,0.0,0.0,0.0,0.0,66.4,40.13627539251435,2.9670528832697767,80.24920506009684,1,7742,training
-B-1889,"ethanone, 1-(4-hydroxyphenyl)-2-phenyl-","InChI=1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2",JBQTZLNCDIFCCO-UHFFFAOYSA-N,Oc1ccc(cc1)C(=O)Cc2ccccc2,-1.5008,0.0,1,G1,212.248,2.8176000000000005,62.58330000000004,16.0,2.0,1.0,2.0,3.0,80.0,2.0,0.0,0.0,2.0,37.3,94.174137406594,2.119180990864876,471.8483450839556,1,7742,training
-B-1890,disulfoton sulfone,"InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3",BKVJOVPVLOJPKJ-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCC[S](=O)(=O)CC,-2.5403,0.0,1,G1,306.41100000000006,2.4518000000000004,74.32280000000004,16.0,6.0,0.0,8.0,9.0,98.0,0.0,0.0,0.0,0.0,52.6,107.3112871629756,4.1841457559818025,318.1751243754944,1,7742,training
-B-1891,"benz[a]anthracene, 5-fluoro-7-methyl-","InChI=1S/C19H13F/c1-12-14-7-3-2-6-13(14)10-18-15-8-4-5-9-16(15)19(20)11-17(12)18/h2-11H,1H3",IGJZSNRZNHDOFW-UHFFFAOYSA-N,Cc1c2ccccc2cc3c1cc(F)c4ccccc34,-7.31,0.0,1,G1,260.311,5.593720000000003,83.65500000000003,20.0,0.0,0.0,1.0,0.0,96.0,4.0,0.0,0.0,4.0,0.0,116.00687423202544,2.340399397279029,961.2867569201644,1,7742,training
-B-1892,1-methylbenz(a)anthracene,"InChI=1S/C19H14/c1-13-5-4-8-14-9-10-17-11-15-6-2-3-7-16(15)12-18(17)19(13)14/h2-12H,1H3",MWMBCXXTFFHALK-UHFFFAOYSA-N,Cc1cccc2ccc3cc4ccccc4cc3c12,-6.644,0.0,1,G1,242.321,5.454620000000004,83.69700000000005,19.0,0.0,0.0,0.0,0.0,90.0,4.0,0.0,0.0,4.0,0.0,111.8413388290992,2.288164726178113,916.7400111490208,1,7742,training
-B-1893,2-nitro-5-chlorobenzoic acid,"InChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)",ZKUYSJHXBFFGPU-UHFFFAOYSA-N,OC(=O)c1cc(Cl)ccc1[N+]([O-])=O,-1.319,0.0,1,G1,201.565,1.9464000000000004,45.0657,13.0,3.0,1.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,80.44,77.70834303551482,3.3486590713152182,376.7553335743196,1,7742,training
-B-1894,dibutyl phenyl phosphate,"InChI=1S/C14H23O4P/c1-3-5-12-16-19(15,17-13-6-4-2)18-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3",YICSVBJRVMLQNS-UHFFFAOYSA-N,CCCCO[P](=O)(OCCCC)Oc1ccccc1,-3.4746,0.0,1,G1,286.30799999999994,4.806900000000004,76.39650000000006,19.0,4.0,0.0,5.0,10.0,108.0,1.0,0.0,0.0,1.0,44.760000000000005,115.24118639766556,2.5914128917982358,366.29217101740784,1,7742,training
-B-1895,chlorflurecol methyl,"InChI=1S/C15H11ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15/h2-8,18H,1H3",LINPVWIEWJTEEJ-UHFFFAOYSA-N,COC(=O)C1(O)c2ccccc2c3ccc(Cl)cc13,-4.1836,0.0,1,G1,274.70300000000003,2.729300000000001,71.90280000000003,19.0,3.0,1.0,4.0,1.0,96.0,2.0,0.0,1.0,3.0,46.53,114.95005982384993,2.3770639184619307,680.8409463497775,1,7742,training
-B-1897,formothion,"InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3",AIKKULXCBHRFOS-UHFFFAOYSA-N,CO[P](=S)(OC)SCC(=O)N(C)C=O,-1.9954,0.0,1,G1,257.273,0.8516999999999999,59.59500000000002,14.0,6.0,0.0,8.0,6.0,82.0,0.0,0.0,0.0,0.0,55.84,92.03888242268675,4.109305020933433,252.21605924781636,1,7742,training
-B-1898,"benz[a]anthracene, 6-fluoro-7-methyl-","InChI=1S/C19H13F/c1-12-15-8-4-2-6-13(15)10-17-16-9-5-3-7-14(16)11-18(20)19(12)17/h2-11H,1H3",YTMJGWZZUJCJPE-UHFFFAOYSA-N,Cc1c2ccccc2cc3c4ccccc4cc(F)c13,-7.31,0.0,1,G1,260.311,5.593720000000003,83.65500000000004,20.0,0.0,0.0,1.0,0.0,96.0,4.0,0.0,0.0,4.0,0.0,116.00687423202544,2.358455446995676,967.2867569201644,1,7742,training
-B-1899,benz(a)anthracene-7-methyl,"InChI=1S/C19H14/c1-13-16-8-4-3-7-15(16)12-19-17(13)11-10-14-6-2-5-9-18(14)19/h2-12H,1H3",DIIFUCUPDHMNIV-UHFFFAOYSA-N,Cc1c2ccccc2cc3c4ccccc4ccc13,-7.343,0.3515000000000001,2,G3,242.321,5.454620000000004,83.69700000000005,19.0,0.0,0.0,0.0,0.0,90.0,4.0,0.0,0.0,4.0,0.0,111.8413388290992,2.3181930833020647,916.7400111490208,1,7742,training
-B-1900,"nonanoic acid, 9-oxo-","InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)",WLGDDELKYAWBBL-UHFFFAOYSA-N,OC(=O)CCCCCCCC=O,-0.9574,0.0,1,G1,172.224,2.0006,46.01880000000003,12.0,2.0,1.0,3.0,8.0,70.0,0.0,0.0,0.0,0.0,54.37,72.77606589528597,2.904411038051829,131.7353374935096,1,7742,training
-B-1901,"acetamide, 2,2-dichloro-n-phenyl-","InChI=1S/C8H7Cl2NO/c9-7(10)8(12)11-6-4-2-1-3-5-6/h1-5,7H,(H,11,12)",KJSVAEGLTPBKAA-UHFFFAOYSA-N,ClC(Cl)C(=O)Nc1ccccc1,-3.3555,0.0,1,G1,204.05600000000004,2.4288,50.565700000000014,12.0,1.0,1.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,29.1,80.47920408570535,2.5897829796017806,261.0201872896982,1,7742,training
-B-1902,"1,3-dioxolane, 2-ethyl-","InChI=1S/C5H10O2/c1-2-5-6-3-4-7-5/h5H,2-4H2,1H3",WEBRDDDJKLAXTO-UHFFFAOYSA-N,CCC1OCCO1,0.2919,0.0,1,G1,102.133,0.7693,25.982999999999983,7.0,2.0,0.0,2.0,1.0,42.0,0.0,1.0,1.0,1.0,18.46,43.42027879090051,2.1399633186493645,48.041843979966416,1,7742,training
-B-1904,3-methyl-4-nitrophenol,"InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3",PIIZYNQECPTVEO-UHFFFAOYSA-N,Cc1cc(O)ccc1[N+]([O-])=O,-2.1103,0.0,1,G1,153.13699999999997,1.60882,39.49820000000002,11.0,3.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,63.37,63.243554708589386,3.1960696621259204,295.7372022742227,1,7742,training
-B-1905,c.i. disperse orange 1,"InChI=1S/C18H14N4O2/c23-22(24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H",YFVXLROHJBSEDW-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(cc1)N=Nc2ccc(Nc3ccccc3)cc2,-7.5229,0.0,1,G1,318.336,5.753800000000004,93.4391,24.0,5.0,1.0,6.0,5.0,118.0,3.0,0.0,0.0,3.0,79.89,138.195207282222,1.6590704482436824,844.451942481161,1,7742,training
-B-1906,"guanidine, 2-benzothiazolyl-","InChI=1S/C8H8N4S/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12)",QMHWARSFUCGBJK-UHFFFAOYSA-N,NC(N)=Nc1sc2ccccc2n1,-2.4412,0.0,1,G1,192.247,1.2012,55.0898,13.0,3.0,2.0,5.0,1.0,66.0,2.0,0.0,0.0,2.0,77.29,78.91312489687233,2.559795429325616,422.8668956038609,1,7742,training
-B-1907,2-hexenedioic acid,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)",HSBSUGYTMJWPAX-UHFFFAOYSA-N,OC(=O)CCC=CC(O)=O,-1.2045,0.0,1,G1,144.12599999999998,0.4920000000000001,33.64559999999999,10.0,2.0,2.0,4.0,4.0,56.0,0.0,0.0,0.0,0.0,74.6,57.785870272107886,3.3598601449703684,159.13075145540293,1,7742,training
-B-1908,phorate sulfoxide,"InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3",XRQHTUDGPWMPKX-UHFFFAOYSA-N,CCO[P](=S)(OCC)SC[S](=O)CC,-1.5384,0.0,1,G1,276.38500000000005,2.7432000000000016,68.67840000000004,14.0,5.0,0.0,7.0,8.0,86.0,0.0,0.0,0.0,0.0,35.53,97.69520087036834,4.083350427266094,212.2255594286989,1,7742,training
-B-1909,phorate sulfone,"InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3",YVPSNUIHHFTTRL-UHFFFAOYSA-N,CCO[P](=S)(OCC)SC[S](=O)(=O)CC,-2.5309,0.0,1,G1,292.38400000000007,2.409300000000001,69.45580000000004,15.0,6.0,0.0,8.0,8.0,92.0,0.0,0.0,0.0,0.0,52.6,100.946345048579,4.371293824985292,304.1969869775611,1,7742,training
-B-1910,etridazole,"InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3",KQTVWCSONPJJPE-UHFFFAOYSA-N,CCOc1snc(n1)C(Cl)(Cl)Cl,-3.3254,0.0,1,G1,247.534,2.7635000000000014,50.31500000000001,12.0,4.0,0.0,7.0,2.0,68.0,1.0,0.0,0.0,1.0,35.010000000000005,88.7703225940886,2.7727148501325187,259.44116542843454,1,7742,training
-B-1911,mecarbam,"InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3",KLGMSAOQDHLCOS-UHFFFAOYSA-N,CCOC(=O)N(C)C(=O)CS[P](=S)(OCC)OCC,-2.5177,0.0,1,G1,329.3800000000001,2.632000000000001,79.78700000000005,19.0,7.0,0.0,9.0,8.0,112.0,0.0,0.0,0.0,0.0,65.07000000000001,122.61219610978006,4.397208956208479,342.8117132097756,1,7742,training
-B-1912,fenthoate,"InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3",XAMUDJHXFNRLCY-UHFFFAOYSA-N,CCOC(=O)C(S[P](=S)(OC)OC)c1ccccc1,-4.4643,0.0,1,G1,320.372,3.5413000000000023,81.71000000000005,19.0,6.0,0.0,7.0,7.0,106.0,1.0,0.0,0.0,1.0,44.760000000000005,122.28816608801054,3.001299279548144,444.3024221212612,1,7742,training
-B-1914,"3,5-pyridinedicarboxylic acid, 2,6-dimethyl-","InChI=1S/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)",WQFXJSOUBPGBGW-UHFFFAOYSA-N,Cc1nc(C)c(cc1C(O)=O)C(O)=O,-2.809,0.0,1,G1,195.174,1.09484,47.62960000000001,14.0,3.0,2.0,5.0,2.0,74.0,1.0,0.0,0.0,1.0,87.49000000000001,80.02233126250947,3.4178886149330863,376.2681356861843,1,7742,training
-B-1915,acid red 18,"InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-20+;;;",IVNZBWNBYXERPK-DZGBHZPSSA-K,[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1cc2C=CC(=O)\C(=N/Nc3ccc(c4ccccc34)[S]([O-])(=O)=O)c2c(c1)[S]([O-])(=O)=O,-0.8783,0.29075733365,2,G3,604.4830000000003,-8.023800000000016,118.4803,38.0,12.0,1.0,18.0,5.0,182.0,3.0,0.0,1.0,4.0,213.06,283.63744581717367,2.4066654295562085e-06,1822.193545468072,1,7742,training
-B-1916,p-acetoxyacetanilide,"InChI=1S/C10H11NO3/c1-7(12)11-9-3-5-10(6-4-9)14-8(2)13/h3-6H,1-2H3,(H,11,12)",UJAOSPFULOFZRR-UHFFFAOYSA-N,CC(=O)Nc1ccc(OC(C)=O)cc1,-1.9076,0.0,1,G1,193.202,1.5702999999999998,52.054700000000025,14.0,3.0,1.0,4.0,2.0,74.0,1.0,0.0,0.0,1.0,55.4,81.87762319028586,2.679983362198753,307.8896728870035,1,7742,training
-B-1917,"2,4(1h,3h)-pteridinedione, 1,3,6,7-tetramethyl-",InChI=1S/C10H12N4O2/c1-5-6(2)12-8-7(11-5)9(15)14(4)10(16)13(8)3/h1-4H3,RIUBVVOTTNDDIR-UHFFFAOYSA-N,CN1C(=O)N(C)c2nc(C)c(C)nc2C1=O,-1.3429,0.0,1,G1,220.232,-0.3559600000000003,59.494000000000014,16.0,6.0,0.0,6.0,0.0,84.0,2.0,0.0,0.0,2.0,69.78,91.19441520588282,3.15517851443626,696.5019640064886,1,7742,training
-B-1918,"butanoic acid, 4-nitrophenyl ester","InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3",DVDUMIQZEUTAGK-UHFFFAOYSA-N,CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O,-3.9404,0.0,1,G1,209.201,2.3003,53.63940000000002,15.0,4.0,0.0,5.0,4.0,80.0,1.0,0.0,0.0,1.0,69.44,86.81921462913384,2.6416397623371424,358.19006718030624,1,7742,training
-B-1919,"1,2-naphthalenedione, 1-oxime","InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H",YXAOOTNFFAQIPZ-UHFFFAOYSA-N,Oc1ccc2ccccc2c1N=O,-2.9374,0.3494499999999998,2,G3,173.17099999999996,2.9433000000000007,51.06780000000001,13.0,3.0,1.0,3.0,1.0,64.0,2.0,0.0,0.0,2.0,49.66,74.60203338765866,2.9117844920054865,465.4314410863231,1,7742,training
-B-1920,"4,4'-dicyano-4,4'azo-di-valeric acid","InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H2,1-2H3,(H,17,18)(H,19,20)/p-2/t11-,12+",VFXXTYGQYWRHJP-TXEJJXNPSA-L,C[C@@](CCC([O-])=O)(N=N[C@](C)(CCC([O-])=O)C#N)C#N,-2.0083,0.2661598409500001,2,G3,278.268,-0.936639999999999,61.37400000000003,20.0,8.0,0.0,8.0,8.0,108.0,0.0,0.0,0.0,0.0,152.55999999999997,115.89706319809832,4.92042108277526,446.6662405501103,1,7742,training
-B-1921,azinphos ethyl,"InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3",RQVGAIADHNPSME-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCN1N=Nc2ccccc2C1=O,-4.5171,0.0,1,G1,345.3860000000001,2.779700000000001,88.92600000000004,21.0,8.0,0.0,9.0,7.0,114.0,2.0,0.0,0.0,2.0,66.24000000000001,131.29716584208654,2.217786045580062,712.2050233315528,1,7742,training
-B-1922,6-aminochrysene,"InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2",KIVUHCNVDWYUNP-UHFFFAOYSA-N,Nc1cc2c3ccccc3ccc2c4ccccc14,-6.1958,0.0,1,G1,243.309,4.728400000000002,83.37240000000004,19.0,1.0,1.0,1.0,0.0,90.0,4.0,0.0,0.0,4.0,26.02,110.8162874117153,2.3371227357502997,922.3919838784872,1,7742,training
-B-1923,"3,5-bis(tert-butyl)phenol methylcarbamate","InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)",SLZWBCGZQRRUNG-UHFFFAOYSA-N,CNC(=O)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C,-4.2445,0.0,1,G1,263.381,3.999800000000003,78.92570000000005,19.0,2.0,1.0,3.0,1.0,106.0,1.0,0.0,0.0,1.0,38.33,115.90575377662172,3.286723187669047,432.367769159341,1,7742,training
-B-1924,"1,4-dichloro-2,5-dimethoxybenzene","InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3",PFIADAMVCJPXSF-UHFFFAOYSA-N,COc1cc(Cl)c(OC)cc1Cl,-4.413,0.0,1,G1,207.056,3.010600000000002,49.56600000000002,12.0,2.0,0.0,4.0,2.0,66.0,1.0,0.0,0.0,1.0,18.46,80.99491026106729,3.164874105084725,256.88150377072884,1,7742,training
-B-1925,".beta.-alanine, n-methyl-","InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)",VDIPNVCWMXZNFY-UHFFFAOYSA-N,CNCCC(O)=O,-0.0543,0.0,1,G1,103.12099999999998,-0.3194999999999999,26.17949999999999,7.0,2.0,2.0,3.0,3.0,42.0,0.0,0.0,0.0,0.0,49.33,42.33969540686719,2.8219389370591843,62.710134480364864,1,7742,training
-B-1926,2-chlorodiphenyl ether,InChI=1S/C12H9ClO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,IPBRZLMGGXHHMS-UHFFFAOYSA-N,Clc1ccccc1Oc2ccccc2,-4.7796,0.0,1,G1,204.656,4.1323000000000025,57.96800000000003,14.0,1.0,0.0,2.0,2.0,70.0,2.0,0.0,0.0,2.0,9.23,87.90530878194956,2.2369588843757167,411.6767229032693,1,7742,training
-B-1927,"phosphoric acid, butyl diethyl ester","InChI=1S/C8H19O4P/c1-4-7-8-12-13(9,10-5-2)11-6-3/h4-8H2,1-3H3",DWSYMNWJOYKKCK-UHFFFAOYSA-N,CCCCO[P](=O)(OCC)OCC,-1.1466,0.0,1,G1,210.20999999999995,2.9842000000000013,51.71850000000004,13.0,4.0,0.0,5.0,8.0,80.0,0.0,0.0,0.0,0.0,44.760000000000005,80.18409219160154,3.845934399891642,150.2230163877574,1,7742,training
-B-1928,"leucine, ethyl ester","InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1",QIGLJVBIRIXQRN-ZETCQYMHSA-N,CCOC(=O)[C@@H](N)CC(C)C,-0.5606,0.0,1,G1,159.229,0.9228999999999996,44.06340000000001,11.0,3.0,1.0,3.0,4.0,66.0,0.0,0.0,0.0,0.0,52.32,67.90880385516914,3.636832773235095,123.26046567326584,1,7742,training
-B-1929,"n,n'-bis-phenylacetyl-cystine","InChI=1S/C22H24N2O6S2/c25-19(11-15-7-3-1-4-8-15)23-17(21(27)28)13-31-32-14-18(22(29)30)24-20(26)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)",DWRCRIMPBCLETK-UHFFFAOYSA-N,OC(=O)C(CSSCC(NC(=O)Cc1ccccc1)C(O)=O)NC(=O)Cc2ccccc2,-1.833,0.0,1,G1,476.5760000000002,1.992,124.34100000000004,32.0,6.0,4.0,10.0,13.0,170.0,2.0,0.0,0.0,2.0,132.8,193.1183808783904,1.7642175732961465,835.6517637272246,1,7742,training
-B-1931,"4,5-dichloroveratrole","InChI=1S/C8H8Cl2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3",RJYXLZQZBLGBOM-UHFFFAOYSA-N,COc1cc(Cl)c(Cl)cc1OC,-3.4588,0.0,1,G1,207.056,3.010600000000002,49.56600000000002,12.0,2.0,0.0,4.0,2.0,66.0,1.0,0.0,0.0,1.0,18.46,80.99491026106728,3.190438801224836,257.63150377072884,1,7742,training
-B-1933,"phosphonic acid, (1-hydroxyethylidene)bis-","InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",DBVJJBKOTRCVKF-UHFFFAOYSA-N,CC(O)([P](O)(O)=O)[P](O)(O)=O,0.5249,0.0,1,G1,206.027,-0.9922000000000002,34.712,11.0,3.0,5.0,9.0,2.0,68.0,0.0,0.0,0.0,0.0,135.29,62.001242735901926,5.079498628795793,206.82512869394384,1,7742,training
-B-1936,4-oxo-pent-2-enoic acid,"InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)",XGTKSWVCNVUVHG-UHFFFAOYSA-N,CC(=O)C=CC(O)=O,-0.2332,0.0,1,G1,114.09999999999998,0.2161999999999999,27.45679999999999,8.0,2.0,1.0,3.0,2.0,44.0,0.0,0.0,0.0,0.0,54.37,46.62669440551526,3.668626461933803,118.60920862591124,1,7742,training
-B-1937,"undecanoic acid, 11-bromo-","InChI=1S/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)",IUDGNRWYNOEIKF-UHFFFAOYSA-N,OC(=O)CCCCCCCCCCBr,-3.699,0.0,1,G1,265.1909999999999,3.976800000000003,62.98280000000005,14.0,1.0,1.0,3.0,10.0,84.0,0.0,0.0,0.0,0.0,37.3,95.2119756296768,2.884064614706359,137.24922110379617,1,7742,training
-B-1938,"butanoic acid, 2-amino-, (.+-.)-","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",QWCKQJZIFLGMSD-UHFFFAOYSA-N,CCC(N)C(O)=O,0.2868,0.0207895807236862,3,G5,103.12099999999998,-0.1916999999999999,25.9022,7.0,2.0,2.0,3.0,2.0,42.0,0.0,0.0,0.0,0.0,63.32,42.12972392027186,3.34341705895396,72.09004635215048,1,7742,training
-B-1939,"1-chloro-1,2,2,2-tetrafluoroethane","InChI=1S/C2HClF4/c3-1(4)2(5,6)7/h1H",BOUGCJDAQLKBQH-UHFFFAOYSA-N,FC(Cl)C(F)(F)F,-1.959,0.0,1,G1,136.475,2.0831,16.804000000000002,7.0,0.0,0.0,5.0,0.0,44.0,0.0,0.0,0.0,0.0,0.0,42.069600980812766,3.541196965079901,55.20035947603792,1,7742,training
-B-1940,m-chloroanisole,"InChI=1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3",YUKILTJWFRTXGB-UHFFFAOYSA-N,COc1cccc(Cl)c1,-2.783,0.0,1,G1,142.58499999999998,2.3486,38.00400000000001,9.0,1.0,0.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,9.23,59.213156690282126,2.9368661023365914,197.86256853719752,1,7742,training
-B-1941,chlorpyrifos,"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",SBPBAQFWLVIOKP-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,-5.4956,0.1117808967976588,3,G5,350.591,4.718100000000002,77.43200000000002,18.0,5.0,0.0,9.0,6.0,102.0,1.0,0.0,0.0,1.0,40.58,125.74118203040852,3.006125183376143,464.6162368766505,1,7742,training
-B-1943,"carbamic acid, diethylthio-, s-ethyl ester","InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3",WARIWGPBHKPYON-UHFFFAOYSA-N,CCSC(=O)N(CC)CC,-1.6917,0.0,1,G1,161.26999999999998,2.2013,46.44900000000003,10.0,2.0,0.0,3.0,3.0,60.0,0.0,0.0,0.0,0.0,20.31,66.97336950982157,3.649620758476938,101.7792291661388,1,7742,training
-B-1944,"phosphonic acid, phenyl, di-2-propenyl ester","InChI=1S/C12H15O3P/c1-3-10-14-16(13,15-11-4-2)12-8-6-5-7-9-12/h3-9H,1-2,10-11H2",YSRMRWIQPVDQBV-UHFFFAOYSA-N,C=CCO[P](=O)(OCC=C)c1ccccc1,-2.8999,0.0,1,G1,238.223,2.910200000000001,65.98050000000003,16.0,3.0,0.0,4.0,7.0,86.0,1.0,0.0,0.0,1.0,35.53,95.93188061686972,2.894366273611782,370.5101632496788,1,7742,training
-B-1945,"phosphinic acid, dibutyl-, butyl ester","InChI=1S/C12H27O2P/c1-4-7-10-14-15(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3",GXYBSEVPLCHEBL-UHFFFAOYSA-N,CCCCO[P](=O)(CCCC)CCCC,-1.7166,0.0,1,G1,234.3199999999999,4.6814000000000044,68.01650000000006,15.0,2.0,0.0,3.0,10.0,92.0,0.0,0.0,0.0,0.0,26.3,95.24342967391974,3.958342451368509,168.4609327209684,1,7742,training
-B-1947,"benzaldehyde, 3-bromo-4-hydroxy-","InChI=1S/C7H5BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H",UOTMHAOCAJROQF-UHFFFAOYSA-N,Oc1ccc(C=O)cc1Br,-2.1794,0.0,1,G1,201.019,1.9672,41.19430000000001,10.0,2.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,66.61964869177471,3.158901732156222,257.78306142431705,1,7742,training
-B-1948,"biphenyl, 3,4'-dichloro-",InChI=1S/C12H8Cl2/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-8H,CJDNEKOMKXLSBN-UHFFFAOYSA-N,Clc1ccc(cc1)c2cccc(Cl)c2,-6.4001,0.0,1,G1,223.102,4.660400000000002,61.898000000000025,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932434,2.4434555043419293,432.3296467381504,1,7742,training
-B-1949,"2,3-dichlorophenoxyacetic acid","InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3H,4H2,(H,11,12)",RBJIGQRZLITQJG-UHFFFAOYSA-N,OC(=O)COc1cccc(Cl)c1Cl,-2.8097,0.0,1,G1,221.039,2.4568000000000003,49.59280000000002,13.0,2.0,1.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,84.83712088380017,2.7691156964614927,325.16521978178946,1,7742,training
-B-1950,"propanoic acid, 2-(acetyloxy)-, ethyl ester","InChI=1S/C7H12O4/c1-4-10-7(9)5(2)11-6(3)8/h5H,4H2,1-3H3",BCHOKJRLDTXCSF-UHFFFAOYSA-N,CCOC(=O)C(C)OC(C)=O,-0.6994,0.0,1,G1,160.16899999999998,0.5010999999999999,37.861,11.0,4.0,0.0,4.0,3.0,64.0,0.0,0.0,0.0,0.0,52.6,65.47903837331049,3.7262510867304592,152.51956340253028,1,7742,training
-B-1951,"thiocyanic acid, 4-aminophenyl ester","InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2",NJYFRQQXXXRJHK-UHFFFAOYSA-N,Nc1ccc(SC#N)cc1,-2.6015,0.0,1,G1,150.20600000000002,1.84198,42.32440000000001,10.0,3.0,1.0,3.0,1.0,50.0,1.0,0.0,0.0,1.0,49.81,63.65192563774024,2.8143225241794605,247.30377126902428,1,7742,training
-B-1952,"1h-purin-2-amine, 6-(trifluoromethyl)-","InChI=1S/C6H4F3N5/c7-6(8,9)3-2-4(12-1-11-2)14-5(10)13-3/h1H,(H3,10,11,12,13,14)",BPGSASFKCZQNNZ-UHFFFAOYSA-N,Nc1nc2nc[nH]c2c(n1)C(F)(F)F,-3.1346,0.0,1,G1,203.12699999999995,0.9539,41.09809999999999,14.0,4.0,2.0,8.0,0.0,74.0,2.0,0.0,0.0,2.0,80.48,75.18261103527402,2.796386344144949,473.76197891900415,1,7742,training
-B-1953,ipatone,"InChI=1S/C11H21N5O/c1-6-16(7-2)10-13-9(12-8(3)4)14-11(15-10)17-5/h8H,6-7H2,1-5H3,(H,12,13,14,15)",STMMVKNOSKBEEI-UHFFFAOYSA-N,CCN(CC)c1nc(NC(C)C)nc(OC)n1,-4.888999999999999,0.0,1,G1,239.323,1.5466999999999995,68.69870000000004,17.0,6.0,1.0,6.0,6.0,96.0,1.0,0.0,0.0,1.0,63.17,102.43312506082763,3.0341474353239093,351.7150689235082,1,7742,training
-B-1954,norazine,"InChI=1S/C7H12ClN5/c1-4(2)10-7-12-5(8)11-6(9-3)13-7/h4H,1-3H3,(H2,9,10,11,12,13)",KLJYRZOFJHYOCO-UHFFFAOYSA-N,CNc1nc(Cl)nc(NC(C)C)n1,-2.8896,0.0,1,G1,201.66100000000003,1.3869999999999998,53.142400000000016,13.0,5.0,2.0,6.0,3.0,72.0,1.0,0.0,0.0,1.0,62.73,81.95310611402068,2.878054283327965,288.21143267123256,1,7742,training
-B-1955,4-formyl-2-nitrophenol,"InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H",YTHJCZRFJGXPTL-UHFFFAOYSA-N,Oc1ccc(C=O)cc1[N+]([O-])=O,-2.9512,0.0,1,G1,167.11999999999998,1.1129,40.14870000000001,12.0,4.0,1.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,80.44,67.40507680863314,3.2541929918421286,334.1783027025974,1,7742,training
-B-1956,2-bromo-1-chloropropane,"InChI=1S/C3H6BrCl/c1-3(4)2-5/h3H,2H2,1H3",PUJJZGFFAQHYEX-UHFFFAOYSA-N,CC(Br)CCl,-1.8476,0.0,1,G1,157.438,2.0086,29.108999999999995,5.0,0.0,0.0,2.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,45.6399490891458,2.5395388613593903,20.854752972273342,1,7742,training
-B-1957,g-32292 (aratone),"InChI=1S/C8H15N5O/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)",UDLNDEWOMCYEIA-UHFFFAOYSA-N,CNc1nc(NC(C)C)nc(OC)n1,-1.7509,0.0,1,G1,197.242,0.7421999999999997,54.684400000000025,14.0,6.0,2.0,6.0,4.0,78.0,1.0,0.0,0.0,1.0,71.96000000000001,83.12832723104248,2.9200182242358266,279.53315486014867,1,7742,training
-B-1960,"l-leucine, n-methyl-","InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1",XJODGRWDFZVTKW-LURJTMIESA-N,CN[C@@H](CC(C)C)C(O)=O,-0.5146,0.0,1,G1,145.202,0.7050999999999998,39.938500000000005,10.0,2.0,2.0,3.0,4.0,60.0,0.0,0.0,0.0,0.0,49.33,61.434521750057,3.717319726022122,112.1737343120833,1,7742,training
-B-1961,"dl-valine, n-acetyl-","InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)",IHYJTAOFMMMOPX-UHFFFAOYSA-N,CC(C)C(NC(C)=O)C(O)=O,-0.6325,0.13595,2,G3,159.18499999999997,0.2316999999999998,40.0785,11.0,2.0,2.0,4.0,3.0,64.0,0.0,0.0,0.0,0.0,66.4,65.59604385010077,4.11529460833615,165.0686213592998,1,7742,training
-B-1962,"1,6-heptadiene","InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2",GEAWFZNTIFJMHR-UHFFFAOYSA-N,C=CCCCC=C,-3.3396,0.0,1,G1,96.173,2.5287000000000006,34.24499999999999,7.0,0.0,0.0,0.0,4.0,40.0,0.0,0.0,0.0,0.0,0.0,45.54969764984068,2.679549206552144,45.05865002596162,1,7742,training
-B-1963,"1,1,3-trimethylcyclohexane","InChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3",PYOLJOJPIPCRDP-UHFFFAOYSA-N,CC1CCCC(C)(C)C1,-4.8532,0.0,1,G1,126.243,3.2227000000000023,41.413,9.0,0.0,0.0,0.0,0.0,54.0,0.0,1.0,1.0,1.0,0.0,58.65295678947317,2.410837013264412,92.2114326716684,1,7742,training
-B-1964,"glycine, n-(2-cyanoethyl)-","InChI=1S/C5H8N2O2/c6-2-1-3-7-4-5(8)9/h7H,1,3-4H2,(H,8,9)",KZUBZCHAWPDYQX-UHFFFAOYSA-N,OC(=O)CNCCC#N,0.3237,0.0,1,G1,128.131,-0.4257199999999999,30.73549999999999,9.0,3.0,2.0,4.0,4.0,50.0,0.0,0.0,0.0,0.0,73.12,53.09721720273252,2.937573526428243,127.40990953421706,1,7742,training
-B-1965,dl-alloisoleucine,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1",AGPKZVBTJJNPAG-UHNVWZDZSA-N,CC[C@@H](C)[C@H](N)C(O)=O,-0.3895,0.0,1,G1,131.17499999999998,0.4443999999999999,35.06619999999998,9.0,2.0,2.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,63.32,54.85960814906508,3.716136771182721,103.23098268032228,1,7742,training
-B-1966,"1-butanone, 1-(4-fluorophenyl)-4-(4-hydroxy-4-ph","InChI=1S/C21H24FNO2/c22-19-10-8-17(9-11-19)20(24)7-4-14-23-15-12-21(25,13-16-23)18-5-2-1-3-6-18/h1-3,5-6,8-11,25H,4,7,12-16H2",FEFFZKPQSVTBAY-UHFFFAOYSA-N,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccccc3,-4.1183,0.6241499999999998,2,G2,341.42600000000004,3.7722000000000033,95.97730000000004,25.0,3.0,1.0,4.0,6.0,132.0,2.0,1.0,1.0,3.0,40.54,147.64827012697063,1.4355798819160093,691.5958056500971,1,7742,training
-B-1967,"4,4-dimethyl-1-pentanol","InChI=1S/C7H16O/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3",OWCNPTHAWPMOJU-UHFFFAOYSA-N,CC(C)(C)CCCO,-1.5402,0.0053999999999999,2,G3,116.204,1.805,35.77479999999999,8.0,1.0,1.0,1.0,2.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,3.111766194388426,51.897390567231454,1,7742,training
-B-1968,"l-asparagine, n2-(aminocarbonyl)-","InChI=1S/C5H9N3O4/c6-3(9)1-2(4(10)11)8-5(7)12/h2H,1H2,(H2,6,9)(H,10,11)(H3,7,8,12)/t2-/m0/s1",PMPZMFJQCCSPGS-REOHCLBHSA-N,NC(=O)C[C@H](NC(N)=O)C(O)=O,-0.511,0.0,1,G1,175.144,-2.0167,37.9543,12.0,3.0,4.0,7.0,4.0,68.0,0.0,0.0,0.0,0.0,135.51000000000002,67.70746311537677,4.135982327213132,198.73887201067615,1,7742,training
-B-1969,"benzamide, n-(3,4-dichlorophenyl)-n-[(dimethylam","InChI=1S/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3",QQXXYTVEGCOZRF-UHFFFAOYSA-N,CN(C)C(=O)N(c1ccc(Cl)c(Cl)c1)C(=O)c2ccccc2,-4.3238,0.0,1,G1,337.206,4.321800000000003,88.79650000000002,22.0,2.0,0.0,6.0,2.0,114.0,2.0,0.0,0.0,2.0,40.620000000000005,138.39750977740502,2.49315358790122,702.5469234659057,1,7742,training
-B-1970,"urea, chloro-","InChI=1S/CH3ClN2O/c2-4-1(3)5/h(H3,3,4,5)",RMXVHZFHSKRNJN-UHFFFAOYSA-N,NC(=O)NCl,0.3256,0.0,1,G1,94.501,-0.1914999999999999,18.5721,5.0,1.0,2.0,4.0,0.0,30.0,0.0,0.0,0.0,0.0,55.120000000000005,34.20546306792876,2.847378923087672,44.912609383243264,1,7742,training
-B-1971,"glycine, n-(n-leucylglycyl)-","InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1",VWHGTYCRDRBSFI-ZETCQYMHSA-N,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(O)=O,0.2124,0.0,1,G1,245.279,-1.3231999999999968,61.08560000000002,17.0,4.0,4.0,7.0,7.0,98.0,0.0,0.0,0.0,0.0,121.52,99.74214517395517,3.827406376406721,291.27559756761787,1,7742,training
-B-1972,d-glycero-d-gulo-heptose,"InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2",YPZMPEPLWKRVLD-UHFFFAOYSA-N,OCC(O)C(O)C(O)C(O)C(O)C=O,-0.3226,0.0,1,G1,210.182,-4.017899999999999,43.18380000000002,14.0,7.0,6.0,7.0,6.0,84.0,0.0,0.0,0.0,0.0,138.45000000000002,79.85582832742902,4.28978166597642,173.42124551085624,1,7742,training
-B-1973,"benzoic acid, 2-hydroxy-5-(phenylazo)-","InChI=1S/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,14H,(H,17,18)/b15-10+",RHNZXOLQSPSLLQ-XNTDXEJSSA-N,OC(=O)C1=C/C(C=CC1=O)=N/Nc2ccccc2,-3.0559,0.0,1,G1,242.234,1.6043999999999998,67.36550000000001,18.0,4.0,2.0,5.0,3.0,90.0,1.0,0.0,1.0,2.0,78.75999999999999,103.13355934436218,2.1687303253769925,571.1589699483147,1,7742,training
-B-1974,"benzenebutanoic acid, 4-methoxy-¥-oxo-","InChI=1S/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)",OMTDIBZSUZNVJK-UHFFFAOYSA-N,COc1ccc(cc1)C(=O)CCC(O)=O,-1.0632,0.0,1,G1,208.21299999999997,1.7427,54.19430000000002,15.0,3.0,1.0,4.0,5.0,80.0,1.0,0.0,0.0,1.0,63.6,87.48693687327045,2.616933050569206,353.3556003241696,1,7742,training
-B-1975,"butanoic acid, 2-[(aminoiminomethyl)amino]-","InChI=1S/C5H11N3O2/c1-2-4(5(9)10)7-3-8-6/h3-4H,2,6H2,1H3,(H,7,8)(H,9,10)",YWCQQPRYWSJMLI-UHFFFAOYSA-N,CCC(NC=NN)C(O)=O,-0.8608,0.0,1,G1,145.162,-0.6587999999999994,37.529899999999984,10.0,3.0,3.0,5.0,4.0,58.0,0.0,0.0,0.0,0.0,87.71000000000001,58.909986724371606,3.7138648911525936,134.85475297227333,1,7742,training
-B-1976,"2,4,6-cycloheptatrien-1-one, 5-bromo-2-hydroxy-","InChI=1S/C7H5BrO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)",DAHLUZDNJJOKGS-UHFFFAOYSA-N,OC1=CC=C(Br)C=CC1=O,-3.5629,0.0,1,G1,201.019,1.5148999999999997,42.07680000000001,10.0,2.0,1.0,3.0,0.0,52.0,1.0,0.0,0.0,1.0,37.3,66.26519413731032,3.42534558987266,295.80075915911806,1,7742,training
-B-1978,"lactic acid, 2-methyl-, isobutyl ester","InChI=1S/C8H16O3/c1-6(2)5-11-7(9)8(3,4)10/h6,10H,5H2,1-4H3",OMLWQIBXAJLLRC-UHFFFAOYSA-N,CC(C)COC(=O)C(C)(C)O,-0.7276,0.0,1,G1,160.21299999999997,0.9565,42.09480000000001,11.0,3.0,1.0,3.0,3.0,66.0,0.0,0.0,0.0,0.0,46.53,67.36314691035246,3.712763518924565,132.76282190103143,1,7742,training
-B-1979,"morpholine, 4-(2-hydroxybenzoyl)-","InChI=1S/C11H13NO3/c13-10-4-2-1-3-9(10)11(14)12-5-7-15-8-6-12/h1-4,13H,5-8H2",TUFGIGGYNZUDAL-UHFFFAOYSA-N,Oc1ccccc1C(=O)N2CCOCC2,-1.7037,0.0,1,G1,207.22899999999996,0.8646000000000003,54.829300000000025,15.0,3.0,1.0,4.0,1.0,80.0,1.0,1.0,1.0,2.0,49.77,88.07941728990082,2.161313966098436,358.60559605618823,1,7742,training
-B-1980,"2,3-dichloronitrobenzene",InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,CMVQZRLQEOAYSW-UHFFFAOYSA-N,[O-][N+](=O)c1cccc(Cl)c1Cl,-3.4881,0.0147864859000002,2,G3,192.001,2.901600000000001,43.11640000000001,11.0,2.0,0.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,43.14,72.6909112957601,3.2735808215375437,300.6337992264624,1,7742,training
-B-1981,"propane, 1,3-dibromo-2,2-bis(bromomethyl)-","InChI=1S/C5H8Br4/c6-1-5(2-7,3-8)4-9/h1-4H2",OYSVBCSOQFXYHK-UHFFFAOYSA-N,BrCC(CBr)(CBr)CBr,-5.3844,0.0,1,G1,387.735,3.5524000000000013,57.609000000000016,9.0,0.0,0.0,4.0,4.0,56.0,0.0,0.0,0.0,0.0,0.0,89.66920990798141,3.824684203207495,51.84847143196431,1,7742,training
-B-1982,tetrapropyl thiopyrophosphorate,"InChI=1S/C12H28O5P2S2/c1-5-9-13-18(20,14-10-6-2)17-19(21,15-11-7-3)16-12-8-4/h5-12H2,1-4H3",IIDFEIDMIKSJSV-UHFFFAOYSA-N,CCCO[P](=S)(OCCC)O[P](=S)(OCCC)OCCC,-4.1009,0.0,1,G1,378.4330000000002,5.158400000000005,94.62700000000008,21.0,7.0,0.0,9.0,14.0,128.0,0.0,0.0,0.0,0.0,46.150000000000006,139.0811966401526,4.902321546670488,298.53948727292124,1,7742,training
-B-1984,"peroxide, bis(1-oxopropyl)","InChI=1S/C6H10O4/c1-3-5(7)9-10-6(8)4-2/h3-4H2,1-2H3",KOPQZJAYZFAPBC-UHFFFAOYSA-N,CCC(=O)OOC(=O)CC,-0.9634,0.0,1,G1,146.14199999999997,0.8077999999999999,32.765999999999984,10.0,4.0,0.0,4.0,2.0,58.0,0.0,0.0,0.0,0.0,52.6,59.043391574652176,3.352921516464098,113.70950594454668,1,7742,training
-B-1987,2-(p-chlorophenoxy)propionic acid,"InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)",DKHJWWRYTONYHB-UHFFFAOYSA-N,CC(Oc1ccc(Cl)cc1)C(O)=O,-2.1351,0.0,1,G1,200.621,2.1918999999999995,49.17780000000002,13.0,2.0,1.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,80.89879677131513,2.641763904889644,294.23305328030176,1,7742,training
-B-1988,dimethylguanidine,"InChI=1S/C3H9N3/c1-6(2)3(4)5/h1-2H3,(H3,4,5)",SWSQBOPZIKWTGO-UHFFFAOYSA-N,CN(C)C(N)=N,-1.7306,0.0,1,G1,87.126,-0.5585299999999997,25.6011,6.0,1.0,2.0,3.0,0.0,36.0,0.0,0.0,0.0,0.0,53.11,37.254210623103646,3.2575861612334887,57.058650025961626,1,7742,training
-B-1989,"1-naphthalenecarboxylic acid, 3,4-dihydro-","InChI=1S/C11H10O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6-7H,3,5H2,(H,12,13)",JNPFDSPGHQBUPF-UHFFFAOYSA-N,OC(=O)C1=CCCc2ccccc12,-2.7939,0.0,1,G1,174.199,2.1008,50.37580000000003,13.0,1.0,1.0,2.0,1.0,66.0,1.0,0.0,1.0,2.0,37.3,76.5164353580063,2.5325224086759315,377.4315981994466,1,7742,training
-B-1990,d-glycero-l-gulo-heptitol,"InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2",OXQKEKGBFMQTML-UHFFFAOYSA-N,OCC(O)C(O)C(O)C(O)C(O)CO,0.3722,0.0,1,G1,212.198,-4.224499999999998,44.20560000000002,14.0,7.0,7.0,7.0,6.0,86.0,0.0,0.0,0.0,0.0,141.61,80.48853997958128,4.221713709086299,136.97373660251156,1,7742,training
-B-1993,"1-butene, 4-isothiocyanato-","InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2",SKIHGKNFJKJXPX-UHFFFAOYSA-N,C=CCCN=C=S,-2.391,0.0,1,G1,113.18499999999996,1.6653,34.707,7.0,2.0,0.0,2.0,3.0,38.0,0.0,0.0,0.0,0.0,12.36,48.76351918629672,2.972279667743398,92.25327665163482,1,7742,training
-B-1994,"tyrosine, 3,5-dichloro-","InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",MPHURJQUHZHALJ-ZETCQYMHSA-N,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O,-0.7959999999999999,0.0,1,G1,250.081,1.6533999999999998,57.44200000000001,15.0,3.0,3.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,83.55000000000001,96.22264221789864,2.9237270307423464,371.9390010832792,1,7742,training
-B-1995,"2-chloro-4,6-diamino-s-triazine","InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)",FVFVNNKYKYZTJU-UHFFFAOYSA-N,Nc1nc(N)nc(Cl)n1,-2.3849,0.0,1,G1,145.553,-0.3106000000000001,33.6618,9.0,5.0,2.0,6.0,0.0,48.0,1.0,0.0,0.0,1.0,90.71,56.073394683243606,3.165670309917317,172.96531218488838,1,7742,training
-B-1996,"propanamide, n,n'-1,2-ethanediylbis-","InChI=1S/C8H16N2O2/c1-3-7(11)9-5-6-10-8(12)4-2/h3-6H2,1-2H3,(H,9,11)(H,10,12)",USEVKDWMVPLICN-UHFFFAOYSA-N,CCC(=O)NCCNC(=O)CC,0.3746,0.0,1,G1,172.22799999999998,0.0387999999999992,46.60140000000002,12.0,2.0,2.0,4.0,5.0,70.0,0.0,0.0,0.0,0.0,58.2,72.71661439590942,3.211729783466108,139.13685006057713,1,7742,training
-B-1997,"o,p'-dde",InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H,ZDYJWDIWLRZXDB-UHFFFAOYSA-N,Clc1ccc(cc1)C(=C(Cl)Cl)c2ccccc2Cl,-6.3563,0.0,1,G1,318.03,6.187900000000002,80.63200000000002,18.0,0.0,0.0,4.0,2.0,92.0,2.0,0.0,0.0,2.0,0.0,125.74184342969664,2.5901616570734314,580.9979162169988,1,7742,training
-B-1998,"[1,2,5]selenadiazolo[3,4-d]pyrimidine-5,7(4h,6h)",InChI=1S/C6H6N4O2Se/c1-9-4-3(7-13-8-4)5(11)10(2)6(9)12/h1-2H3,DBYGTBWHDSPWSZ-UHFFFAOYSA-N,CN1C(=O)N(C)c2n[se]nc2C1=O,-2.2994,0.0,1,G1,245.1,-1.9157999999999995,46.96000000000001,13.0,6.0,0.0,7.0,0.0,68.0,2.0,0.0,0.0,2.0,69.78,78.66202328449891,3.21185381303522,578.3122688323334,1,7742,training
-B-2001,piperalin,"InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3",BZGLBXYQOMFXAU-UHFFFAOYSA-N,CC1CCCCN1CCCOC(=O)c2ccc(Cl)c(Cl)c2,-4.2178,0.0,1,G1,330.255,4.414700000000004,86.24750000000004,21.0,3.0,0.0,5.0,5.0,116.0,1.0,1.0,1.0,2.0,29.54,135.71642656345117,1.723722008589725,493.1653622909208,1,7742,training
-B-2003,"2,2,5-trimethylhexane","InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3",HHOSMYBYIHNXNO-UHFFFAOYSA-N,CC(C)CCC(C)(C)C,-5.0474,0.0,1,G1,128.259,3.468700000000003,43.52700000000001,9.0,0.0,0.0,0.0,2.0,56.0,0.0,0.0,0.0,0.0,0.0,59.6587879430024,3.2807108400137506,64.59772060569361,1,7742,training
-B-2004,"carbamic acid, diethyl-, ethyl ester","InChI=1S/C7H15NO2/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3",VAJCYQHLYBTSHG-UHFFFAOYSA-N,CCOC(=O)N(CC)CC,-1.0651,0.0,1,G1,145.202,1.4847,39.943000000000005,10.0,2.0,0.0,3.0,3.0,60.0,0.0,0.0,0.0,0.0,29.54,61.963804713963206,3.649620758476938,99.7792291661388,1,7742,training
-B-2005,"2,4,6-trihydroxybenzophenone","InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H",CPEXFJVZFNYXGU-UHFFFAOYSA-N,Oc1cc(O)c(c(O)c1)C(=O)c2ccccc2,-1.8708,0.0,1,G1,230.219,2.0343999999999998,61.31090000000003,17.0,4.0,3.0,4.0,2.0,86.0,2.0,0.0,0.0,2.0,77.75999999999999,97.39766279658942,2.521690657933588,537.8821875173596,1,7742,training
-B-2006,"di-d-fructofuranose 1,2':2,1'-dianhydride","InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12?/m1/s1",DKOQIDXJOZQKIG-NCEFIRPQSA-N,OC[C@H]1OC2(COC3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O,-0.0058,0.0,1,G1,324.282,-4.348399999999995,65.31080000000004,22.0,10.0,6.0,10.0,2.0,128.0,0.0,3.0,3.0,3.0,158.3,124.95570425680816,1.7312996703803112,370.7111556742056,1,7742,training
-B-2007,"sulfanilamide, n1-(5-isobutyl-1,3,4-thiadiazol-2","InChI=1S/C12H16N4O2S2/c1-8(2)7-11-14-15-12(19-11)16-20(17,18)10-5-3-9(13)4-6-10/h3-6,8H,7,13H2,1-2H3,(H,15,16)",IDXLLBBFRBQZFE-UHFFFAOYSA-N,CC(C)Cc1sc(N[S](=O)(=O)c2ccc(N)cc2)nn1,-3.8226,0.0,1,G1,312.42,2.1196,80.11390000000002,20.0,6.0,2.0,8.0,5.0,108.0,2.0,0.0,0.0,2.0,97.97,121.64690735689253,2.1561421228361213,677.7378146627927,1,7742,training
-B-2009,chlorphenoxamide,"InChI=1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2",ODCUSWJXZDHLKV-UHFFFAOYSA-N,OCCN(Cc1ccc(Oc2ccc(cc2)[N+]([O-])=O)cc1)C(=O)C(Cl)Cl,-5.1241,0.0,1,G1,399.23,3.511700000000002,97.60920000000002,26.0,5.0,1.0,9.0,8.0,138.0,2.0,0.0,0.0,2.0,92.91,159.40185082575724,2.02276670984657,750.7534807965404,1,7742,training
-B-2010,"propanedioic acid, nonyl-","InChI=1S/C12H22O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3,(H,13,14)(H,15,16)",FWQNYUYRXNWOOM-UHFFFAOYSA-N,CCCCCCCCCC(C(O)=O)C(O)=O,-3.3016,0.0,1,G1,230.304,2.9125000000000005,61.37160000000004,16.0,2.0,2.0,4.0,10.0,94.0,0.0,0.0,0.0,0.0,74.6,96.66512599067184,3.4846981619629878,199.06429996996872,1,7742,training
-B-2012,reposal,"InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)",MKELYWOVSPVORM-UHFFFAOYSA-N,CCC1(C(=O)NC(=O)NC1=O)C2=CC3CCC(C3)C2,-2.7696,0.063687012455881,3,G5,262.309,1.4952,67.93640000000002,19.0,3.0,2.0,5.0,2.0,102.0,0.0,2.0,3.0,3.0,75.27000000000001,111.36069268956088,2.008160336598171,474.91954501412886,1,7742,training
-B-2013,"butanedioic acid, methyl-, (r)-","InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1",WXUAQHNMJWJLTG-GSVOUGTGSA-N,C[C@H](CC(O)=O)C(O)=O,0.6311,0.0,1,G1,132.11499999999998,0.1818,29.05259999999999,9.0,2.0,2.0,4.0,3.0,52.0,0.0,0.0,0.0,0.0,74.6,52.110531189895525,3.632432151939845,128.919684538544,1,7742,training
-B-2014,"d-gluconic acid, 2-amino-2-deoxy-","InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)",UFYKDFXCZBTLOO-UHFFFAOYSA-N,NC(C(O)C(O)C(O)CO)C(O)=O,-0.8590000000000001,0.0,1,G1,195.171,-3.5267000000000004,40.71740000000001,13.0,6.0,6.0,7.0,5.0,78.0,0.0,0.0,0.0,0.0,144.24,74.03654315784912,4.235100562818548,174.5074118380366,1,7742,training
-B-2015,"benzeneethanamine, n-(phenylmethyl)-","InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2",UPABQMWFWCMOFV-UHFFFAOYSA-N,C(Cc1ccccc1)NCc2ccccc2,-2.7229,0.0,1,G1,211.308,3.018900000000001,68.29470000000003,16.0,1.0,1.0,1.0,5.0,82.0,2.0,0.0,0.0,2.0,12.03,97.13318585235888,1.6982174709605096,352.7948325711524,1,7742,training
-B-2016,4-ethylacetanilide,"InChI=1S/C10H13NO/c1-3-9-4-6-10(7-5-9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",HOPWGOFWAPWHDS-UHFFFAOYSA-N,CCc1ccc(NC(C)=O)cc1,-2.1453,0.0,1,G1,163.22,2.2074,50.12370000000003,12.0,1.0,1.0,2.0,2.0,64.0,1.0,0.0,0.0,1.0,29.1,72.60255586073521,2.709147824373649,263.6719978261821,1,7742,training
-B-2017,"undecanoic acid, 11-hydroxy-","InChI=1S/C11H22O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h12H,1-10H2,(H,13,14)/p-1",KNRCBASNXNXUQQ-UHFFFAOYSA-M,OCCCCCCCCCCC([O-])=O,-2.7039,0.0,1,G1,201.286,1.2394999999999998,53.64580000000005,14.0,3.0,1.0,3.0,10.0,84.0,0.0,0.0,0.0,0.0,60.36,86.13866177623144,2.884064614706359,134.49433360163272,1,7742,training
-B-2019,"butanal, 3-ethoxy-2-oxo-","InChI=1S/C6H10O3/c1-3-9-5(2)6(8)4-7/h4-5H,3H2,1-2H3",VUNAKDMJSGEODG-UHFFFAOYSA-N,CCOC(C)C(=O)C=O,-0.1554,0.0,1,G1,130.143,0.1794,32.158999999999985,9.0,3.0,0.0,3.0,4.0,52.0,0.0,0.0,0.0,0.0,43.370000000000005,54.00055102940699,3.5787109648268176,108.87060032410332,1,7742,training
-B-2020,chlorophacinone,"InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H",UDHXJZHVNHGCEC-UHFFFAOYSA-N,Clc1ccc(cc1)C(C(=O)C2C(=O)c3ccccc3C2=O)c4ccccc4,-3.5738,0.0,1,G1,374.8230000000001,4.736400000000003,103.33700000000002,27.0,3.0,0.0,4.0,4.0,132.0,3.0,0.0,1.0,4.0,51.21,161.15230347709178,1.7945238050547323,1003.733318280144,1,7742,training
-B-2021,5-methylchrysene,"InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3",GOHBXWHNJHENRX-UHFFFAOYSA-N,Cc1cc2ccccc2c3ccc4ccccc4c13,-6.5920000000000005,0.0,1,G1,242.321,5.454620000000004,83.69700000000006,19.0,0.0,0.0,0.0,0.0,90.0,4.0,0.0,0.0,4.0,0.0,111.8413388290992,2.3547447512611064,916.7400111490208,1,7742,training
-B-2022,"5,6-dimethylchrysene","InChI=1S/C20H16/c1-13-14(2)20-17-9-4-3-7-15(17)11-12-19(20)18-10-6-5-8-16(13)18/h3-12H,1-2H3",SDOJHDGZFOGOFD-UHFFFAOYSA-N,Cc1c(C)c2c3ccccc3ccc2c4ccccc14,-7.0109,0.0,1,G1,256.348,5.763040000000004,88.43400000000005,20.0,0.0,0.0,0.0,0.0,96.0,4.0,0.0,0.0,4.0,0.0,118.2062809434958,2.3923893547034303,955.5588177778452,1,7742,training
-B-2023,7-ethylbenz(a)anthracene,"InChI=1S/C20H16/c1-2-16-18-10-6-4-8-15(18)13-20-17-9-5-3-7-14(17)11-12-19(16)20/h3-13H,2H2,1H3",HBFJJKFTOQAJHO-UHFFFAOYSA-N,CCc1c2ccccc2cc3c1ccc4ccccc34,-6.796,0.0180000000000002,2,G3,256.348,5.708600000000004,88.33800000000006,20.0,0.0,0.0,0.0,1.0,96.0,4.0,0.0,0.0,4.0,0.0,118.2062809434958,2.3005272171141318,932.2283742957518,1,7742,training
-B-2024,"1,3-benzenedisulfonamide","InChI=1S/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12)",HUYYFHGIHVULSU-UHFFFAOYSA-N,N[S](=O)(=O)c1cccc(c1)[S](N)(=O)=O,-2.1693,0.0,1,G1,236.274,-1.0185999999999995,49.18840000000001,14.0,4.0,2.0,8.0,2.0,78.0,1.0,0.0,0.0,1.0,120.32,81.63273629835255,3.436614784321693,499.69916585523896,1,7742,training
-B-2025,"3,5-dimethylpyridine-n-oxide","InChI=1S/C7H9NO/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3",SSTLCMOZTCLOLQ-UHFFFAOYSA-N,Cc1cc(C)c[n+]([O-])c1,0.9095,0.0,1,G1,123.155,0.93684,34.876,9.0,1.0,0.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,26.94,54.339179067506,3.165670309917317,169.67835570708544,1,7742,training
-B-2026,2-pyridinemethaneamine,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",WOXFMYVTSLAQMO-UHFFFAOYSA-N,NCc1ccccn1,0.966,0.0,1,G1,108.14399999999998,0.5403000000000001,32.1284,8.0,2.0,1.0,2.0,1.0,42.0,1.0,0.0,0.0,1.0,38.91,48.3558839118528,2.8320858350070908,147.87452390041133,1,7742,training
-B-2027,4-pyridinemethaneamine,"InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2",TXQWFIVRZNOPCK-UHFFFAOYSA-N,NCc1ccncc1,0.966,0.0,1,G1,108.14399999999998,0.5403000000000001,32.1284,8.0,2.0,1.0,2.0,1.0,42.0,1.0,0.0,0.0,1.0,38.91,48.3558839118528,2.8320858350070908,147.87452390041133,1,7742,training
-B-2029,parathion-amino,"InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3",XIZOTXGJXSTQDI-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1ccc(N)cc1,-2.826,0.0,1,G1,261.283,2.945100000000001,69.01940000000002,16.0,5.0,1.0,6.0,6.0,90.0,1.0,0.0,0.0,1.0,53.71,100.95162606582974,2.748340736579641,358.8318207440149,1,7742,training
-B-2030,fenclorim,InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H,NRFQZTCQAYEXEE-UHFFFAOYSA-N,Clc1cc(Cl)nc(n1)c2ccccc2,-4.9544,0.0,1,G1,225.07800000000003,3.450400000000002,57.48800000000002,14.0,2.0,0.0,4.0,1.0,70.0,2.0,0.0,0.0,2.0,25.78,91.5343257412174,2.521303589694852,422.8799157979306,1,7742,training
-B-2031,"cyclopentane, pentyl-","InChI=1S/C10H20/c1-2-3-4-7-10-8-5-6-9-10/h10H,2-9H2,1H3",HPQURZRDYMUHJI-UHFFFAOYSA-N,CCCCCC1CCCC1,-6.0863,0.0,1,G1,140.26999999999998,3.7569000000000026,46.10000000000002,10.0,0.0,0.0,0.0,4.0,60.0,0.0,1.0,1.0,1.0,0.0,65.0178989038698,1.9111701105978576,70.10749561002055,1,7742,training
-B-2032,2-[n-(2-Hydroxyethyl)-3-methyl-4-phenyldiazenylanilino]ethanol,"InChI=1S/C17H21N3O2/c1-14-13-16(20(9-11-21)10-12-22)7-8-17(14)19-18-15-5-3-2-4-6-15/h2-8,13,21-22H,9-12H2,1H3",IXKVXPGDWDXXQM-UHFFFAOYSA-N,Cc1cc(ccc1N=Nc2ccccc2)N(CCO)CCO,-4.1254,0.0,1,G1,299.3740000000001,3.201420000000004,88.18160000000005,22.0,5.0,2.0,5.0,7.0,116.0,2.0,0.0,0.0,2.0,68.42,130.10828691662857,2.1658797830782097,608.5560446706214,1,7742,training
-B-2033,sulfamethomidine,"InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)",QKLSCPPJEVXONT-UHFFFAOYSA-N,COc1cc(N[S](=O)(=O)c2ccc(N)cc2)nc(C)n1,-2.543,0.0,1,G1,294.33600000000007,1.17662,74.98390000000002,20.0,6.0,2.0,8.0,4.0,106.0,2.0,0.0,0.0,2.0,107.2,116.42175151878992,2.3259791707111312,713.9823358039899,1,7742,training
-B-2035,"propanedioic acid, dihydrazide","InChI=1S/C3H8N4O2/c4-6-2(8)1-3(9)7-5/h1,4-5H2,(H,6,8)(H,7,9)",PSIKPHJLTVSQFO-UHFFFAOYSA-N,NNC(=O)CC(=O)NN,-0.121,0.0,1,G1,132.123,-2.6437,29.277200000000008,9.0,4.0,4.0,6.0,2.0,52.0,0.0,0.0,0.0,0.0,110.24,51.51195725842176,3.4713176263221484,108.9811553790729,1,7742,training
-B-2037,"2-butanamine, 3,3-dimethyl-","InChI=1S/C6H15N/c1-5(7)6(2,3)4/h5H,7H2,1-4H3/p+1/t5-/m0/s1",DXSUORGKJZADET-YFKPBYRVSA-O,C[C@H]([NH3+])C(C)(C)C,0.9861,0.0,1,G1,102.201,0.6628999999999994,31.80509999999999,7.0,0.0,1.0,1.0,0.0,44.0,0.0,0.0,0.0,0.0,27.64,45.903852296825306,3.541196965079901,49.69058447171098,1,7742,training
-B-2039,"d-gluconic acid, hydrazide","InChI=1S/C6H14N2O6/c7-8-6(14)5(13)4(12)3(11)2(10)1-9/h2-5,9-13H,1,7H2,(H,8,14)",DSSOAANULUSBGQ-UHFFFAOYSA-N,NNC(=O)C(O)C(O)C(O)C(O)CO,-0.4985,0.0,1,G1,210.186,-4.587799999999996,43.44310000000003,14.0,7.0,7.0,8.0,5.0,84.0,0.0,0.0,0.0,0.0,156.26999999999998,79.55654136169214,4.296163703795438,189.16054269564705,1,7742,training
-B-2041,"10h-phenothiazine, 3-bromo-","InChI=1S/C12H8BrNS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7,14H",JEWIAYIESCUSKQ-UHFFFAOYSA-N,Brc1ccc2Nc3ccccc3Sc2c1,-6.1119,0.0,1,G1,278.17400000000004,4.657300000000001,67.98970000000001,15.0,2.0,1.0,3.0,0.0,74.0,2.0,0.0,1.0,3.0,12.03,101.02318598664642,2.108606050374169,524.7806108146203,1,7742,training
-B-2042,"phenothiazine, 3-iodo-","InChI=1S/C12H8INS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7,14H",YWRPCJIZYVCDOG-UHFFFAOYSA-N,Ic1ccc2Nc3ccccc3Sc2c1,-6.9278,0.0,1,G1,325.1740000000001,4.499400000000001,73.00670000000002,15.0,2.0,1.0,3.0,0.0,74.0,2.0,0.0,1.0,3.0,12.03,106.41747650204871,2.108606050374169,524.7806108146203,1,7742,training
-B-2043,"1,2-bis(2-chloroethylsulfonyl)ethane","InChI=1S/C6H12Cl2O4S2/c7-1-3-13(9,10)5-6-14(11,12)4-2-8/h1-6H2",FQMRVYDYXSOKHL-UHFFFAOYSA-N,ClCC[S](=O)(=O)CC[S](=O)(=O)CCCl,-1.4486,0.0,1,G1,283.198,0.2936000000000003,58.74760000000003,14.0,4.0,0.0,8.0,7.0,86.0,0.0,0.0,0.0,0.0,68.28,94.4212908171491,4.189486886758264,310.02779400832594,1,7742,training
-B-2044,alizarin complexone,"InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)",PWIGYBONXWGOQE-UHFFFAOYSA-N,OC(=O)CN(CC(O)=O)Cc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O,-1.8077,0.0,1,G1,385.32800000000015,0.8443999999999996,93.62720000000004,28.0,7.0,4.0,9.0,6.0,144.0,2.0,0.0,1.0,3.0,152.43999999999997,157.62011805197054,2.077270368327061,1010.8339616054124,1,7742,training
-B-2045,"benzoic acid, 3-chloro-4-hydroxy-, methyl ester","InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3",ZSBIMTDWIGWJPW-UHFFFAOYSA-N,COC(=O)c1ccc(O)c(Cl)c1,-2.873,0.0,1,G1,186.594,1.8322,44.45630000000002,12.0,3.0,1.0,4.0,1.0,64.0,1.0,0.0,0.0,1.0,46.53,74.5338546569185,3.0455637915397915,309.1713244639388,1,7742,training
-B-2046,"2,2-dimethyl-3-pentanol","InChI=1S/C7H16O/c1-5-6(8)7(2,3)4/h6,8H,5H2,1-4H3",HMSVXZJWPVIVIV-UHFFFAOYSA-N,CCC(O)C(C)(C)C,-1.1514,0.0,1,G1,116.204,1.8034,35.75279999999999,8.0,1.0,1.0,1.0,1.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,3.623281003705976,61.27730243901708,1,7742,training
-B-2047,"butanedioic acid, chloro-, (r)-","InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1",QEGKXSHUKXMDRW-UWTATZPHSA-N,OC(=O)C[C@@H](Cl)C(O)=O,-0.7953,0.5,2,G3,152.53300000000002,0.1531000000000001,29.52959999999999,9.0,2.0,2.0,5.0,3.0,52.0,0.0,0.0,0.0,0.0,74.6,56.0488553023806,3.632432151939845,132.52932501298082,1,7742,training
-B-2048,"propanedioic acid, hexyl-","InChI=1S/C9H16O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h7H,2-6H2,1H3,(H,10,11)(H,12,13)",UPFSMSDGKQSRLD-UHFFFAOYSA-N,CCCCCCC(C(O)=O)C(O)=O,-1.6566,0.0,1,G1,188.223,1.7422000000000002,47.520600000000016,13.0,2.0,2.0,4.0,7.0,76.0,0.0,0.0,0.0,0.0,74.6,77.57029964748197,3.7087999066177497,162.4535151183479,1,7742,training
-B-2049,"2,3,6-trichlorophenoxyacetic acid","InChI=1S/C8H5Cl3O3/c9-4-1-2-5(10)8(7(4)11)14-3-6(12)13/h1-2H,3H2,(H,12,13)",GQOHYQAHKDLXCV-UHFFFAOYSA-N,OC(=O)COc1c(Cl)ccc(Cl)c1Cl,-2.6198,0.0,1,G1,255.484,3.1102000000000007,54.602800000000016,14.0,2.0,1.0,6.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,95.14038711068184,2.9450227685135126,365.0942913293867,1,7742,training
-B-2050,"ethanone, 2-methoxy-1-phenyl-","InChI=1S/C9H10O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3",YRNDGUSDBCARGC-UHFFFAOYSA-N,COCC(=O)c1ccccc1,-0.7616,0.0,1,G1,150.177,1.5157,42.64850000000003,11.0,2.0,0.0,2.0,3.0,58.0,1.0,0.0,0.0,1.0,26.3,65.80129679223742,2.6930079504145,228.57786591623355,1,7742,training
-B-2052,2-buten-1-ol (cis),"InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-",WCASXYBKJHWFMY-IHWYPQMZSA-N,C\C=C/CO,0.3621,0.3899500000000001,2,G3,72.107,0.5548,21.899799999999995,5.0,1.0,1.0,1.0,1.0,30.0,0.0,0.0,0.0,0.0,20.23,31.938708091031128,2.622415807990217,30.62919048309069,1,7742,training
-B-2053,"ethane, 2-chloro-1,1,1-trinitro-","InChI=1S/C2H2ClN3O6/c3-1-2(4(7)8,5(9)10)6(11)12/h1H2",BDQJEJZWJJUQGU-UHFFFAOYSA-N,[O-][N+](=O)C(CCl)([N+]([O-])=O)[N+]([O-])=O,-0.2586,0.0,1,G1,199.506,-0.2909000000000001,34.43420000000001,12.0,6.0,0.0,10.0,4.0,68.0,0.0,0.0,0.0,0.0,129.42000000000002,69.36638653660722,5.185144767694768,202.90859697359195,1,7742,training
-B-2054,"butanedioic acid, tetraethyl-","InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)",CQCFISPMNREOQX-UHFFFAOYSA-N,CCC(CC)(C(O)=O)C(CC)(CC)C(O)=O,-2.9644,0.0,1,G1,230.30399999999997,2.7684000000000006,61.30160000000004,16.0,2.0,2.0,4.0,7.0,94.0,0.0,0.0,0.0,0.0,74.6,96.6651259906718,5.780992298907336,234.19232562657197,1,7742,training
-B-2055,"propanoic acid, 3-butoxy-, methyl ester","InChI=1S/C8H16O3/c1-3-4-6-11-7-5-8(9)10-2/h3-7H2,1-2H3",VBCSBEIIIFLVQV-UHFFFAOYSA-N,CCCCOCCC(=O)OC,-1.2909,0.0,1,G1,160.213,1.3662,42.360000000000014,11.0,3.0,0.0,3.0,6.0,66.0,0.0,0.0,0.0,0.0,35.53,67.68245838766332,2.9549874302986416,101.5102929745152,1,7742,training
-B-2057,dipropetryne,"InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)",NPWMZOGDXOFZIN-UHFFFAOYSA-N,CCSc1nc(NC(C)C)nc(NC(C)C)n1,-4.2031,0.0,1,G1,255.391,2.624200000000001,73.74240000000003,17.0,6.0,2.0,6.0,6.0,96.0,1.0,0.0,0.0,1.0,62.73,107.23271837009068,2.914930496055376,325.4650689235082,1,7742,training
-B-2059,"propanoic acid, 2-methyl-, 4-nitrophenyl ester","InChI=1S/C10H11NO4/c1-7(2)10(12)15-9-5-3-8(4-6-9)11(13)14/h3-7H,1-2H3",AIKAOGTVMFOQKJ-UHFFFAOYSA-N,CC(C)C(=O)Oc1ccc(cc1)[N+]([O-])=O,-3.9588,0.0,1,G1,209.201,2.1562,53.56940000000002,15.0,4.0,0.0,5.0,3.0,80.0,1.0,0.0,0.0,1.0,69.44,86.81921462913384,2.727326259883217,369.5137076538769,1,7742,training
-B-2060,"propanoic acid, 3-methoxy-, butyl ester","InChI=1S/C8H16O3/c1-3-4-6-11-8(9)5-7-10-2/h3-7H2,1-2H3",RRIRSNXZGJWTQM-UHFFFAOYSA-N,CCCCOC(=O)CCOC,-1.2135,0.0,1,G1,160.21299999999997,1.3662,42.360000000000014,11.0,3.0,0.0,3.0,6.0,66.0,0.0,0.0,0.0,0.0,35.53,67.68245838766332,3.089479528269324,101.5102929745152,1,7742,training
-B-2062,"1,10-phenanthroline, 5-nitro-",InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H,PDDBTWXLNJNICS-UHFFFAOYSA-N,[O-][N+](=O)c1cc2cccnc2c3ncccc13,-3.9172,0.0,1,G1,225.207,2.6912000000000003,63.69840000000002,17.0,4.0,0.0,5.0,1.0,82.0,3.0,0.0,0.0,3.0,68.92,95.8870038673602,2.590696146592083,739.9847966621533,1,7742,training
-B-2063,"2,4(1h,3h)-pyrimidinedione, 5-ethyl-","InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)",RHIULBJJKFDJPR-UHFFFAOYSA-N,CCC1=CNC(=O)NC1=O,-1.9424,0.0,1,G1,140.14199999999997,-0.3744,37.06139999999999,10.0,2.0,2.0,4.0,1.0,54.0,1.0,0.0,0.0,1.0,65.72,56.923627510270734,3.338083056275549,323.0099680885666,1,7742,training
-B-2064,"l-aspartic acid, n-methyl-","InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)",HOKKHZGPKSLGJE-UHFFFAOYSA-N,CNC(CC(O)=O)C(O)=O,-0.7544,0.0,1,G1,147.13,-0.8662999999999996,32.73629999999999,10.0,3.0,3.0,5.0,4.0,58.0,0.0,0.0,0.0,0.0,86.63,57.66039337350357,3.8334832964994,144.58337707694835,1,7742,training
-B-2065,"benzoic acid, 2,2'-(1-oxo-1,2-ethanediyl)bis-","InChI=1S/C16H12O5/c17-14(12-7-3-4-8-13(12)16(20)21)9-10-5-1-2-6-11(10)15(18)19/h1-8H,9H2,(H,18,19)(H,20,21)",YPNGOYFSQMSAOZ-UHFFFAOYSA-N,OC(=O)c1ccccc1CC(=O)c2ccccc2C(O)=O,-2.7910000000000004,0.0,1,G1,284.267,2.5084,74.83710000000002,21.0,3.0,2.0,5.0,5.0,106.0,2.0,0.0,0.0,2.0,91.67,120.02129958767078,2.356407631741776,718.1122046858368,1,7742,training
-B-2066,"1,3-benzenedicarboxylic acid, 4-nitro-","InChI=1S/C8H5NO6/c10-7(11)4-1-2-6(9(14)15)5(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)",OCJFXVHDIVAONP-UHFFFAOYSA-N,OC(=O)c1ccc(c(c1)C(O)=O)[N+]([O-])=O,-1.3391,0.0,1,G1,211.129,0.9912,47.01499999999999,15.0,4.0,2.0,7.0,3.0,78.0,1.0,0.0,0.0,1.0,117.74,82.72577477526953,3.3963489782409875,452.4451582999609,1,7742,training
-B-2067,4-chloroazobenzene,InChI=1S/C12H9ClN2/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,NJFDMENHTAYHMA-UHFFFAOYSA-N,Clc1ccc(cc1)N=Nc2ccccc2,-5.7023,0.0,1,G1,216.671,4.7554000000000025,62.07000000000003,15.0,2.0,0.0,3.0,2.0,74.0,2.0,0.0,0.0,2.0,24.72,93.23854139693177,2.1529892819390977,448.8081523848772,1,7742,training
-B-2068,"2h-1,3-oxazin-2-one, tetrahydro-3-[(5-nitrofurfu","InChI=1S/C9H9N3O5/c13-9-11(4-1-5-16-9)10-6-7-2-3-8(17-7)12(14)15/h2-3,6H,1,4-5H2/b10-6+",NOZLWTTVYNQLNJ-UXBLZVDNSA-N,[O-][N+](=O)c1oc(cc1)\C=N\N2CCCOC2=O,-3.4757,0.0,1,G1,239.18699999999995,1.364,55.62740000000003,17.0,6.0,0.0,8.0,3.0,90.0,1.0,1.0,1.0,2.0,98.18,95.59794703037652,2.0323424511000088,466.95131193342166,1,7742,training
-B-2069,"naphtho[2,1-b]furan-2(1)h-one","InChI=1S/C12H8O2/c13-12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-6H,7H2",KVLORZFYGDNPIQ-UHFFFAOYSA-N,O=C1Cc2c(O1)ccc3ccccc23,-2.7078,0.0,1,G1,184.194,2.3013000000000003,53.28700000000002,14.0,2.0,0.0,2.0,0.0,68.0,2.0,0.0,1.0,3.0,26.3,81.1121880560468,2.3857353309418894,528.8328093513567,1,7742,training
-B-2071,decylpropanedioic acid,"InChI=1S/C13H24O4/c1-2-3-4-5-6-7-8-9-10-11(12(14)15)13(16)17/h11H,2-10H2,1H3,(H,14,15)(H,16,17)",HCUZVMHXDRSBKX-UHFFFAOYSA-N,CCCCCCCCCCC(C(O)=O)C(O)=O,-3.99,0.0,1,G1,244.331,3.302600000000001,65.98860000000005,17.0,2.0,2.0,4.0,11.0,100.0,0.0,0.0,0.0,0.0,74.6,103.03006810506844,3.431221635663612,211.45935200003711,1,7742,training
-B-2072,"benzenemethanol, 2-hydroxy-5-methyl-","InChI=1S/C8H10O2/c1-6-2-3-8(10)7(4-6)5-9/h2-4,9-10H,5H2,1H3",ZUVDVLYXIZFDRM-UHFFFAOYSA-N,Cc1ccc(O)c(CO)c1,-0.3143,0.0,1,G1,138.166,1.1929199999999998,38.7666,10.0,2.0,2.0,2.0,1.0,54.0,1.0,0.0,0.0,1.0,40.46,59.749754852682194,3.090683646458197,230.6992424462252,1,7742,training
-B-2073,"1h-pyrrole-2-carboxylic acid, 4-ethyl-5-formyl-3","InChI=1S/C11H15NO3/c1-4-8-7(3)10(11(14)15-5-2)12-9(8)6-13/h6,12H,4-5H2,1-3H3",ZPKWGTHVNZEDTD-UHFFFAOYSA-N,CCOC(=O)c1[nH]c(C=O)c(CC)c1C,-2.7186,0.0,1,G1,209.24499999999995,1.87472,56.25170000000003,15.0,3.0,1.0,4.0,4.0,82.0,1.0,0.0,0.0,1.0,59.16,88.63174777088192,3.1439756468869144,379.4299073826788,1,7742,training
-B-2074,niflumic acid,"InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)",JZFPYUNJRRFVQU-UHFFFAOYSA-N,OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F,-4.1718,0.3637548747286955,3,G5,282.221,3.542200000000001,65.923,20.0,3.0,2.0,7.0,3.0,104.0,2.0,0.0,0.0,2.0,62.22,111.44025377992726,2.337930511639871,641.5085495074974,1,7742,training
-B-2075,"2-propanone, 1-(2-piperidinyl)-","InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3",JEIZLWNUBXHADF-UHFFFAOYSA-N,CC(=O)CC1CCCCN1,-0.4509,0.0,1,G1,141.214,1.1076,40.93970000000001,10.0,2.0,1.0,2.0,2.0,58.0,0.0,1.0,1.0,1.0,29.1,61.99939895872839,2.191916391200333,116.4259988171292,1,7742,training
-B-2078,"morpholine, 4,4',4''-phosphinylidynetris-","InChI=1S/C12H24N3O4P/c16-20(13-1-7-17-8-2-13,14-3-9-18-10-4-14)15-5-11-19-12-6-15/h1-12H2",WXMQHPKQCPCDQO-UHFFFAOYSA-N,O=[P](N1CCOCC1)(N2CCOCC2)N3CCOCC3,0.2984,0.0,1,G1,305.31500000000005,0.0911000000000012,74.78250000000004,20.0,4.0,0.0,8.0,3.0,116.0,0.0,3.0,3.0,3.0,54.48,119.8144855521028,1.8129924932639865,300.3078350681549,1,7742,training
-B-2079,"benzenesulfonamide, 4-amino-n-(4,5-dimethyl-2-py","InChI=1S/C12H14N4O2S/c1-8-7-14-12(15-9(8)2)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",IHEAINLLXOBUEW-UHFFFAOYSA-N,Cc1cnc(N[S](=O)(=O)c2ccc(N)cc2)nc1C,-3.1435,0.0,1,G1,278.33700000000005,1.47644,73.16890000000002,19.0,5.0,2.0,7.0,3.0,100.0,2.0,0.0,0.0,2.0,97.97,111.30820628928306,2.304477129711624,696.1693645265303,1,7742,training
-B-2080,"1,1,3-trimethylcyclopentane","InChI=1S/C8H16/c1-7-4-5-8(2,3)6-7/h7H,4-6H2,1-3H3",OBKHYUIZSOIEPG-UHFFFAOYSA-N,CC1CCC(C)(C)C1,-4.4784,0.0,1,G1,112.216,2.832600000000001,36.79599999999999,8.0,0.0,0.0,0.0,0.0,48.0,0.0,1.0,1.0,1.0,0.0,52.288014675076575,2.4354397213453027,82.03910001730776,1,7742,training
-B-2081,"piperazine-2,5-dione, 3-methyl-","InChI=1S/C5H8N2O2/c1-3-5(9)6-2-4(8)7-3/h3H,2H2,1H3,(H,6,9)(H,7,8)",ICCHEGCKVBMSTF-UHFFFAOYSA-N,CC1NC(=O)CNC1=O,0.2903,0.0,1,G1,128.131,-1.3790999999999998,30.6144,9.0,2.0,2.0,4.0,0.0,50.0,0.0,1.0,1.0,1.0,58.2,52.615956899190365,2.535054425271875,155.03698459046726,1,7742,training
-B-2082,n-nitrosomethylvinylamine,"InChI=1S/C3H6N2O/c1-3-5(2)4-6/h3H,1H2,2H3",AWZVYNHQGTZJIH-UHFFFAOYSA-N,CN(C=C)N=O,-0.4579,0.4604499999999999,2,G3,86.094,0.7431,23.754999999999992,6.0,2.0,0.0,3.0,2.0,34.0,0.0,0.0,0.0,0.0,32.67,36.20423389910734,3.206906886091862,53.81353752812509,1,7742,training
-B-2084,"2,4,6-cycloheptatrien-1-one, 3-bromo-2-hydroxy-","InChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)",ZWZVMMDEDBKUEC-UHFFFAOYSA-N,OC1=C(Br)C=CC=CC1=O,-2.4352,0.0,1,G1,201.019,1.5148999999999997,42.07680000000001,10.0,2.0,1.0,3.0,0.0,52.0,1.0,0.0,0.0,1.0,37.3,66.26519413731032,3.5276549536297805,295.80075915911806,1,7742,training
-B-2086,"glycine, n-[(ethylthio)thioxomethyl]-","InChI=1S/C5H9NO2S2/c1-2-10-5(9)6-3-4(7)8/h2-3H2,1H3,(H,6,9)(H,7,8)",OEVJJBPEVKMYFQ-UHFFFAOYSA-N,CCSC(=S)NCC(O)=O,-1.0882,0.0,1,G1,179.266,0.6985999999999999,46.36850000000001,10.0,3.0,2.0,5.0,3.0,58.0,0.0,0.0,0.0,0.0,49.33,69.18652779383392,3.3038725481541023,137.60964047443682,1,7742,training
-B-2087,lactulose,"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1",JCQLYHFGKNRPGE-FCVZTGTOSA-N,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,0.3487,0.0,1,G1,342.297,-5.395599999999993,68.64140000000003,23.0,11.0,8.0,11.0,5.0,136.0,0.0,2.0,2.0,2.0,189.53,130.43645768522254,2.128188408986388,393.2032272794937,1,7742,training
-B-2088,"carbamic acid, diethyl-, methyl ester","InChI=1S/C6H13NO2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3",VAGMFMWZIMXAGK-UHFFFAOYSA-N,CCN(CC)C(=O)OC,-0.2918,0.0,1,G1,131.17499999999998,1.0946,35.32599999999999,9.0,2.0,0.0,3.0,2.0,54.0,0.0,0.0,0.0,0.0,29.540000000000003,55.59886259956661,3.6437564476124793,89.05865002596164,1,7742,training
-B-2089,"1-naphthalenebutanoic acid, .gamma.-oxo-","InChI=1S/C14H12O3/c15-13(8-9-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,17)",YNEXYDHOGAIPHO-UHFFFAOYSA-N,OC(=O)CCC(=O)c1cccc2ccccc12,-3.4833,0.0,1,G1,228.247,2.887300000000001,65.14830000000003,17.0,2.0,1.0,3.0,4.0,86.0,2.0,0.0,0.0,2.0,54.37,98.69011406110216,2.34697086323985,567.193960054953,1,7742,training
-B-2092,"phosphonic diamide, p-phenyl-","InChI=1S/C6H9N2OP/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H4,7,8,9)",SIZHJVYZJFWGHF-UHFFFAOYSA-N,N[P](N)(=O)c1ccccc1,-1.1482,0.0,1,G1,156.125,0.4223999999999995,42.05730000000001,10.0,1.0,2.0,4.0,1.0,54.0,1.0,0.0,0.0,1.0,69.11,59.51320316513184,3.087636787033165,253.71014322559097,1,7742,training
-B-2093,"1,3-propanediamine, n-phenyl-","InChI=1S/C9H14N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8,10H2",DOSWHECVUKBMCG-UHFFFAOYSA-N,NCCCNc1ccccc1,-1.6543,0.0,1,G1,150.22499999999997,1.4472999999999998,48.603100000000026,11.0,2.0,2.0,2.0,4.0,60.0,1.0,0.0,0.0,1.0,38.05,67.41598234330755,2.2758012873675093,184.01403827281283,1,7742,training
-B-2094,nitralin,"InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3",UMKANAFDOQQUKE-UHFFFAOYSA-N,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)[S](C)(=O)=O)[N+]([O-])=O,-5.7601,0.0,1,G1,345.3770000000001,2.5329000000000006,85.65560000000004,23.0,7.0,0.0,10.0,8.0,128.0,1.0,0.0,0.0,1.0,123.66,133.67718141726277,3.769656534349374,675.4151960929466,1,7742,training
-B-2095,n-phenylphthalamic acid,"InChI=1S/C14H11NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-9H,(H,15,16)(H,17,18)",DSUPUOGOCIFZBG-UHFFFAOYSA-N,OC(=O)c1ccccc1C(=O)Nc2ccccc2,-4.0814,0.0,1,G1,241.246,2.637100000000001,67.79650000000002,18.0,2.0,2.0,4.0,3.0,90.0,2.0,0.0,0.0,2.0,66.39999999999999,103.8855216902458,2.2708322641159984,578.6027923612364,1,7742,training
-B-2098,3-chloro-2-nitrobenzoic acid,"InChI=1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)/p-1",VCHSXYHBMFKRBK-UHFFFAOYSA-M,[O-]C(=O)c1cccc(Cl)c1[N+]([O-])=O,-2.6323,0.0,1,G1,200.557,0.6116999999999999,42.4369,13.0,4.0,0.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,83.26999999999998,77.70834303551482,3.427344204506423,376.7553335743196,1,7742,training
-B-2099,"serine, o-ethyl-","InChI=1S/C5H11NO3/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",AFGCRUGTZPDWSF-BYPYZUCNSA-N,CCOC[C@H](N)C(O)=O,0.524,0.0,1,G1,133.147,-0.5651999999999995,32.10419999999999,9.0,3.0,2.0,4.0,4.0,54.0,0.0,0.0,0.0,0.0,72.55000000000001,53.60821126417535,3.2659073992264416,94.2038970536883,1,7742,training
-B-2100,"propanoic acid, 2,2'-dithiobis-","InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",YCLSOMLVSHPPFV-UHFFFAOYSA-N,OC(=O)CCSSCCC(O)=O,-0.9301,0.36785,2,G3,210.276,1.3172,49.42160000000002,12.0,4.0,2.0,6.0,7.0,70.0,0.0,0.0,0.0,0.0,74.6,78.1216554413723,3.0073056362946597,141.6270750562502,1,7742,training
-B-2102,1-hexen-3-ol,"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3",BVOSSZSHBZQJOI-UHFFFAOYSA-N,CCCC(O)C=C,-0.5993,0.0,1,G1,100.161,1.3334,31.111799999999985,7.0,1.0,1.0,1.0,3.0,42.0,0.0,0.0,0.0,0.0,20.23,44.66859231982434,2.9843602328703267,50.14170945007629,1,7742,training
-B-2104,2-hexene-4-ol,"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3,5-7H,4H2,1-2H3/b5-3+",KWUXUOPPQQMMIL-HWKANZROSA-N,CCC(O)\C=C\C,-0.4198,0.0098999999999999,2,G3,100.161,1.3334,31.111799999999985,7.0,1.0,1.0,1.0,2.0,42.0,0.0,0.0,0.0,0.0,20.23,44.66859231982434,3.159487600385118,57.20035947603792,1,7742,training
-B-2105,"benzenepropanoic acid, .alpha.-oxo-.beta.-phenyl","InChI=1S/C15H12O3/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,17,18)",VDIDZYZFFJPJCJ-UHFFFAOYSA-N,OC(=O)C(=O)C(c1ccccc1)c2ccccc2,-2.3354,0.0,1,G1,240.258,2.472200000000001,67.36980000000003,18.0,2.0,1.0,3.0,4.0,90.0,2.0,0.0,0.0,2.0,54.37,104.70060162103438,2.484673344040051,506.96610164809874,1,7742,training
-B-2106,kasugamycin,"InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)",OWNAXTAAAQTBSP-UHFFFAOYSA-N,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,-2.9342,0.0,1,G1,279.34,2.6670000000000007,78.06040000000004,20.0,3.0,2.0,6.0,2.0,110.0,1.0,0.0,0.0,1.0,70.67,118.6470875016837,2.687869436009675,492.682650032856,1,7742,training
-B-2107,"phosphinic acid, di-4-morpholinyl-, phenyl ester","InChI=1S/C14H21N2O4P/c17-21(15-6-10-18-11-7-15,16-8-12-19-13-9-16)20-14-4-2-1-3-5-14/h1-5H,6-13H2",ARRSANOSOGNTIJ-UHFFFAOYSA-N,O=[P](Oc1ccccc1)(N2CCOCC2)N3CCOCC3,0.3925,0.0,1,G1,312.30600000000004,1.8378999999999996,79.46050000000005,21.0,4.0,0.0,7.0,4.0,116.0,1.0,2.0,2.0,3.0,51.24,124.68826966627545,1.8335359910017608,465.0071915242801,1,7742,training
-B-2108,"propanoic acid, 3-hydroxy-, butyl ester","InChI=1S/C7H14O3/c1-2-3-6-10-7(9)4-5-8/h8H,2-6H2,1H3",MENWVOUYOZQBDM-UHFFFAOYSA-N,CCCCOC(=O)CCO,-1.2899,0.0,1,G1,146.18599999999998,0.7121,37.5698,10.0,3.0,1.0,3.0,5.0,60.0,0.0,0.0,0.0,0.0,46.53,60.99820479595585,3.052375189045708,90.85200900961468,1,7742,training
-B-2110,"butanedioic acid, 2,2'-thiobis-","InChI=1S/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)",SASYRHXVHLPMQD-UHFFFAOYSA-N,OC(=O)CC(SC(CC(O)=O)C(O)=O)C(O)=O,-0.4908,0.0,1,G1,266.227,-0.4245999999999999,54.9442,17.0,5.0,4.0,9.0,8.0,96.0,0.0,0.0,0.0,0.0,149.2,99.2399792629302,4.669056914112521,306.41688017891374,1,7742,training
-B-2111,3-methyl-2-nitrophenol,"InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3",QIORDSKCCHRSSD-UHFFFAOYSA-N,Cc1cccc(O)c1[N+]([O-])=O,-1.64,0.0,1,G1,153.137,1.60882,39.49820000000002,11.0,3.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,63.37,63.243554708589386,3.318913173486668,275.4872022742226,1,7742,training
-B-2112,"acetamide, 2-chloro-n-(chloroacetyl)-","InChI=1S/C4H5Cl2NO2/c5-1-3(8)7-4(9)2-6/h1-2H2,(H,7,8,9)",UWZCYHHAEYIVRW-UHFFFAOYSA-N,ClCC(=O)NC(=O)CCl,-2.2304,0.0,1,G1,169.99499999999998,0.1067999999999998,34.5897,9.0,2.0,1.0,5.0,2.0,52.0,0.0,0.0,0.0,0.0,46.17,62.31351620847829,3.4713176263221484,111.7360428812364,1,7742,training
-B-2113,"2-benzothiazolesulfenamide, n,n-dicyclohexyl-","InChI=1S/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2",CMAUJSNXENPPOF-UHFFFAOYSA-N,C1CCC(CC1)N(Sc2sc3ccccc3n2)C4CCCCC4,-6.7886,1.5199288587844582,4,G4,346.5650000000002,6.270800000000006,101.06200000000008,23.0,4.0,0.0,4.0,4.0,124.0,2.0,2.0,2.0,4.0,16.130000000000003,147.35904317448816,1.552957122061705,576.0862503322794,1,7742,training
-B-2114,"benzoic acid, 4,5-dimethoxy-2-nitro-","InChI=1S/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)/p-1",WWCMFGBGMJAJRX-UHFFFAOYSA-M,COc1cc(C([O-])=O)c(cc1OC)[N+]([O-])=O,-0.7543,0.0,1,G1,226.164,-0.0245000000000001,50.53090000000001,16.0,6.0,0.0,7.0,4.0,86.0,1.0,0.0,0.0,1.0,101.73,90.36205149644012,3.472364748554156,400.8705052495279,1,7742,training
-B-2115,"benzoic acid, 2-(acetyloxy)-, 4-(acetylamino)phe","InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)",FEJKLNWAOXSSNR-UHFFFAOYSA-N,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,-4.1949,0.0,1,G1,313.309,2.789500000000001,83.45520000000003,23.0,5.0,1.0,6.0,4.0,118.0,2.0,0.0,0.0,2.0,81.69999999999999,132.57472684029716,2.127760005841159,736.9038758623769,1,7742,training
-B-2116,"piperidine, 1-(phenylsulfonyl)-","InChI=1S/C11H15NO2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2",VRYWBMTXKFQBCA-UHFFFAOYSA-N,O=[S](=O)(N1CCCCC1)c2ccccc2,-2.5365,0.0,1,G1,225.313,1.8612,59.05180000000004,15.0,2.0,0.0,4.0,2.0,82.0,1.0,1.0,1.0,2.0,37.38,90.77089210056926,2.263931581175127,407.4738789024436,1,7742,training
-B-2117,"benzeneacetonitrile, .alpha.-(diethylamino)-","InChI=1S/C12H16N2/c1-3-14(4-2)12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3",MNUHBMWEFILMEW-UHFFFAOYSA-N,CCN(CC)C(C#N)c1ccccc1,-0.9738,0.0,1,G1,188.27400000000003,2.5930800000000005,57.71700000000004,14.0,2.0,0.0,2.0,4.0,74.0,1.0,0.0,0.0,1.0,27.03,85.77346915754872,2.8791512162471458,295.84780984827137,1,7742,training
-B-2121,"quinoline, 2-(nitromethyl)-","InChI=1S/C10H8N2O2/c13-12(14)7-9-6-5-8-3-1-2-4-10(8)11-9/h1-6H,7H2",SIQRLWJNWZCECZ-UHFFFAOYSA-N,[O-][N+](=O)Cc1ccc2ccccc2n1,-2.0545,0.0,1,G1,188.186,2.0115,52.441400000000016,14.0,3.0,0.0,4.0,2.0,70.0,2.0,0.0,0.0,2.0,56.03,80.35063346907509,2.4574956097268665,482.2606222531353,1,7742,training
-B-2122,ditalimfos (laptran),"InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3",MTBZIGHNGSTDJV-UHFFFAOYSA-N,CCO[P](=S)(OCC)N1C(=O)c2ccccc2C1=O,-3.3522,0.0,1,G1,299.28800000000007,2.5801000000000007,74.47900000000003,19.0,5.0,0.0,7.0,5.0,102.0,1.0,0.0,1.0,2.0,55.84,116.27466020249584,2.4501912093629694,529.6027401906489,1,7742,training
-B-2123,"hexanedioic acid, 2,5-dimercapto-","InChI=1S/C6H10O4S2/c7-5(8)3(11)1-2-4(12)6(9)10/h3-4,11-12H,1-2H2,(H,7,8)(H,9,10)",SUVZGLSQFGNBQI-UHFFFAOYSA-N,OC(=O)C(S)CCC(S)C(O)=O,-2.4758,0.0,1,G1,210.27600000000004,0.5326,50.05360000000002,12.0,4.0,4.0,6.0,5.0,70.0,0.0,0.0,0.0,0.0,74.6,80.78560663109562,3.6806583316694943,162.38689879982144,1,7742,training
-B-2124,"l-aspartic acid, n-[(ethylthio)thioxomethyl]-","InChI=1S/C7H11NO4S2/c1-2-14-7(13)8-4(6(11)12)3-5(9)10/h4H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1",KKUMBCQWVRPGMH-BYPYZUCNSA-N,CCSC(=S)N[C@@H](CC(O)=O)C(O)=O,-1.3863,0.0,1,G1,237.302,0.5419,57.54230000000001,14.0,4.0,3.0,7.0,5.0,80.0,0.0,0.0,0.0,0.0,86.63,90.87216787486696,4.156857495504796,243.8442939431395,1,7742,training
-B-2125,"ethane, 1,1'-oxybis[2-[(2-chloroethyl)sulfonyl]-","InChI=1S/C8H16Cl2O5S2/c9-1-5-16(11,12)7-3-15-4-8-17(13,14)6-2-10/h1-8H2",IMQZHNMZKUCNAB-UHFFFAOYSA-N,ClCC[S](=O)(=O)CCOCC[S](=O)(=O)CCCl,-1.9408,0.0,1,G1,327.2510000000001,0.3102000000000002,69.56660000000004,17.0,5.0,0.0,9.0,10.0,104.0,0.0,0.0,0.0,0.0,77.51,112.26472027544918,3.735278340097581,352.1386008980744,1,7742,training
-B-2126,"1,4-benzenedicarboxylic acid, 2-methoxy-","InChI=1S/C9H8O5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",VQBBXLZPRXHYBO-UHFFFAOYSA-N,COc1cc(ccc1C(O)=O)C(O)=O,-1.9916,0.0,1,G1,196.158,1.0916,46.912600000000005,14.0,3.0,2.0,5.0,3.0,74.0,1.0,0.0,0.0,1.0,83.83000000000001,79.55128639667323,3.245789976388745,382.788745587848,1,7742,training
-B-2128,"acetamide, n-(4-chloro-2-methylphenyl)-","InChI=1S/C9H10ClNO/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)",WMHHXYOPEQARIN-UHFFFAOYSA-N,CC(=O)Nc1ccc(Cl)cc1C,-2.3097,0.0,1,G1,183.638,2.606820000000001,50.49270000000002,12.0,1.0,1.0,3.0,1.0,64.0,1.0,0.0,0.0,1.0,29.1,76.54087997322026,2.9348021246299894,309.39688695312145,1,7742,training
-B-2129,dimethirimol,"InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15)",CJHXCRMKMMBYJQ-UHFFFAOYSA-N,CCCCC1=C(C)NC(=NC1=O)N(C)C,-2.2416,0.0,1,G1,209.293,1.48692,62.53370000000003,15.0,3.0,1.0,4.0,4.0,84.0,1.0,0.0,0.0,1.0,48.99,90.34664965241338,3.0460833949315185,381.9096907890864,1,7742,training
-B-2130,"benzeneacetic acid, -[(sulfooxy)methyl]-, 8-meth","InChI=1S/C17H23NO6S/c1-18-13-7-8-14(18)10-15(9-13)24-17(19)16(11-23-25(20,21)22)12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,21,22)",GMLBHJMTVBLXLJ-UHFFFAOYSA-N,CN1C2CCC1CC(C2)OC(=O)C(CO[S](O)(=O)=O)c3ccccc3,-1.5675,0.0,1,G1,369.4390000000001,1.7579999999999998,90.37060000000008,25.0,6.0,1.0,8.0,6.0,138.0,1.0,2.0,2.0,3.0,93.14,147.4201901861607,1.6856181090944464,693.1080738912358,1,7742,training
-B-2133,cyclohexylacetic acid,"InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)",LJOODBDWMQKMFB-UHFFFAOYSA-N,OC(=O)CC1CCCCC1,-1.6935,0.0,1,G1,142.19799999999998,2.0414000000000003,38.8278,10.0,1.0,1.0,2.0,2.0,58.0,0.0,1.0,1.0,1.0,37.3,61.24377052731636,2.191916391200333,114.42599881712918,1,7742,training
-B-2134,"propanamide, n-hexadecyl-2-hydroxy-","InChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-19(22)18(2)21/h18,21H,3-17H2,1-2H3,(H,20,22)",SNUWGZLOWPBEIJ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCNC(=O)C(C)O,-3.6512,0.0,1,G1,313.52599999999995,4.964700000000005,95.00250000000008,22.0,2.0,2.0,3.0,16.0,132.0,0.0,0.0,0.0,0.0,49.33,137.81382712281635,3.0405748352461126,241.5896823433286,1,7742,training
-B-2135,"propanamide, 2-hydroxy-n-pentyl-","InChI=1S/C8H17NO2/c1-3-4-5-6-9-8(11)7(2)10/h7,10H,3-6H2,1-2H3,(H,9,11)",CBHYPXXMQKAMNM-UHFFFAOYSA-N,CCCCCNC(=O)C(C)O,-0.3825,0.0,1,G1,159.22899999999998,0.6735999999999998,44.21550000000001,11.0,2.0,2.0,3.0,5.0,66.0,0.0,0.0,0.0,0.0,49.33,67.79946386445361,3.178167514720856,112.65968562262316,1,7742,training
-B-2136,"d-glycero-d-gulo-heptopyranoside, phenyl, á-","InChI=1S/C13H18O7/c14-6-8(15)12-10(17)9(16)11(18)13(20-12)19-7-4-2-1-3-5-7/h1-5,8-18H,6H2",UWYXADYVSWKWAX-UHFFFAOYSA-N,OCC(O)C1OC(Oc2ccccc2)C(O)C(O)C1O,-1.5537,0.0,1,G1,286.28000000000003,-1.7738000000000005,66.84400000000004,20.0,7.0,5.0,7.0,4.0,112.0,1.0,1.0,1.0,2.0,119.61,115.17842598673782,2.113871160709672,412.44051540435873,1,7742,training
-B-2137,"phosphonic acid, 3-(nitrophenyl)-","InChI=1S/C6H6NO5P/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H2,10,11,12)",OXWXINKWKITCIH-UHFFFAOYSA-N,O[P](O)(=O)c1cccc(c1)[N+]([O-])=O,0.6835,0.0,1,G1,203.09,0.3977999999999998,44.77450000000002,13.0,3.0,2.0,7.0,2.0,70.0,1.0,0.0,0.0,1.0,100.67,73.13578676273664,3.2093911682575897,384.3659305256931,1,7742,training
-B-2138,"3-pyridinecarboxylic acid, decyl ester","InChI=1S/C16H25NO2/c1-2-3-4-5-6-7-8-9-13-19-16(18)15-11-10-12-17-14-15/h10-12,14H,2-9,13H2,1H3",OVSJCKDIBDNMMK-UHFFFAOYSA-N,CCCCCCCCCCOC(=O)c1cccnc1,-3.1901,0.0,1,G1,263.381,4.379100000000004,77.12950000000005,19.0,3.0,0.0,3.0,10.0,106.0,1.0,0.0,0.0,1.0,39.19,115.94048168835684,1.9493536257199744,337.8619866614546,1,7742,training
-B-2139,"dl-leucine, n-formyl-","InChI=1S/C7H13NO3/c1-5(2)3-6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)",HFBHOAHFRNLZGN-UHFFFAOYSA-N,CC(C)CC(NC=O)C(O)=O,-0.7328,0.0,1,G1,159.18499999999997,0.2316999999999998,40.0785,11.0,2.0,2.0,4.0,5.0,64.0,0.0,0.0,0.0,0.0,66.4,65.59604385010078,3.883261782544808,144.62111245095514,1,7742,training
-B-2141,"methanesulfonamide, n-(methylsulfonyl)-","InChI=1S/C2H7NO4S2/c1-8(4,5)3-9(2,6)7/h3H,1-2H3",ICTGBOFCIDHVPA-UHFFFAOYSA-N,C[S](=O)(=O)N[S](C)(=O)=O,0.0402,0.0,1,G1,173.215,-1.5047999999999992,32.8233,9.0,4.0,1.0,7.0,2.0,56.0,0.0,0.0,0.0,0.0,80.31,54.175607110664366,4.4582270815509055,241.6894962569671,1,7742,training
-B-2142,"propionic acid, 3-methoxy-, propyl ester","InChI=1S/C7H14O3/c1-3-5-10-7(8)4-6-9-2/h3-6H2,1-2H3",JCMFJIHDWDKYIL-UHFFFAOYSA-N,CCCOC(=O)CCOC,-0.6598,0.0,1,G1,146.18599999999998,0.9761,37.743,10.0,3.0,0.0,3.0,5.0,60.0,0.0,0.0,0.0,0.0,35.53,61.31751627326671,3.0863484262353005,80.85200900961469,1,7742,training
-B-2146,"phosphonothioic  dihydrazide, p-phenyl-","InChI=1S/C6H11N4PS/c7-9-11(12,10-8)6-4-2-1-3-5-6/h1-5H,7-8H2,(H2,9,10,12)",HDCICIWMRHHDMV-UHFFFAOYSA-N,NN[P](=S)(NN)c1ccccc1,-1.425,0.0,1,G1,202.22300000000004,-0.4519999999999993,55.007200000000005,12.0,3.0,4.0,6.0,3.0,66.0,1.0,0.0,0.0,1.0,76.1,76.38351700155575,3.041596645134811,280.85937643443293,1,7742,training
-B-2147,"acetic acid, (3,5-dimethylphenoxy)-","InChI=1S/C10H12O3/c1-7-3-8(2)5-9(4-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)",NIPZZANLNKBKIS-UHFFFAOYSA-N,Cc1cc(C)cc(OCC(O)=O)c1,-2.3527,0.0,1,G1,180.203,1.76684,49.046800000000026,13.0,2.0,1.0,3.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,76.96047265883006,2.713242192766617,297.6959388329159,1,7742,training
-B-2148,"2,8-dichlorodibenzofuran",InChI=1S/C12H6Cl2O/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H,IVVRJIDVYSPKFZ-UHFFFAOYSA-N,Clc1ccc2oc3ccc(Cl)cc3c2c1,-7.2135,0.0,1,G1,237.085,4.892800000000002,63.740000000000016,15.0,1.0,0.0,3.0,0.0,74.0,3.0,0.0,0.0,3.0,13.14,96.19559390080757,2.5452302518329004,598.8255911783466,1,7742,training
-B-2149,n-hexyl-lactamide,"InChI=1S/C9H19NO2/c1-3-4-5-6-7-10-9(12)8(2)11/h8,11H,3-7H2,1-2H3,(H,10,12)",RUUHGTZPDZPPOC-UHFFFAOYSA-N,CCCCCCNC(=O)C(C)O,-0.9487,0.0,1,G1,173.256,1.0637,48.83250000000002,12.0,2.0,2.0,3.0,6.0,72.0,0.0,0.0,0.0,0.0,49.33,74.16440597885023,3.143237500372718,123.69694286392864,1,7742,training
-B-2150,2-acetoxy-propionic acid butyl ester,"InChI=1S/C9H16O4/c1-4-5-6-12-9(11)7(2)13-8(3)10/h7H,4-6H2,1-3H3",FRKISMRVEIRXFS-UHFFFAOYSA-N,CCCCOC(=O)C(C)OC(C)=O,-0.7536,0.0,1,G1,188.223,1.2813,47.09500000000003,13.0,4.0,0.0,4.0,5.0,76.0,0.0,0.0,0.0,0.0,52.6,78.2089226021037,3.628682429201735,176.4535151183479,1,7742,training
-B-2151,"1h-purine-2,6-dione, 8-ethyl-3,7-dihydro-1,3,7-t","InChI=1S/C10H14N4O2/c1-5-6-11-8-7(12(6)2)9(15)14(4)10(16)13(8)3/h5H2,1-4H3",DRWCPERSPGFNIK-UHFFFAOYSA-N,CCc1nc2N(C)C(=O)N(C)C(=O)c2n1C,-1.5687,0.0,1,G1,222.248,-0.4669000000000001,60.57400000000002,16.0,6.0,0.0,6.0,1.0,86.0,2.0,0.0,0.0,2.0,61.82,91.75884124694254,3.1253965731057147,674.6545748369492,1,7742,training
-B-2152,"imidodicarbonimidic diamide, n-2-naphthalenyl-","InChI=1S/C12H13N5/c13-11(14)17-12(15)16-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H6,13,14,15,16,17)",RDLIBCPWPNCFBW-UHFFFAOYSA-N,NC(N)=NC(N)=Nc1ccc2ccccc2c1,-2.5497,0.0,1,G1,227.271,1.0594000000000003,71.04020000000001,17.0,1.0,3.0,5.0,1.0,86.0,2.0,0.0,0.0,2.0,102.78,98.6532689427838,2.402415219664146,596.6224069980343,1,7742,training
-B-2153,"(2,5-dioxoimidazolidin-4-yl)acetic acid","InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)",DQQLZADYSWBCOX-UHFFFAOYSA-N,OC(=O)CC1NC(=O)NC1=O,-1.1517,0.0,1,G1,158.113,-1.3309000000000002,32.71519999999999,11.0,3.0,3.0,6.0,2.0,60.0,0.0,1.0,1.0,1.0,95.5,61.57171275143014,2.534438673083989,224.52230736518896,1,7742,training
-B-2154,"phenol, 2-methyl-5-nitro-","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3",UMFDLIXUUJMPSI-UHFFFAOYSA-N,Cc1ccc(cc1O)[N+]([O-])=O,-2.1851,0.0,1,G1,153.137,1.60882,39.49820000000002,11.0,3.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,63.37,63.243554708589386,3.1515496683060507,295.73720227422257,1,7742,training
-B-2155,"carbamothioic acid, s-[2-oxo-2-(phenylamino)ethy","InChI=1S/C9H10N2O2S/c10-9(13)14-6-8(12)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13)(H,11,12)",CEINNGQDMFZTJK-UHFFFAOYSA-N,NC(=O)SCC(=O)Nc1ccccc1,-1.3228,0.0,1,G1,210.258,1.437,57.11310000000002,14.0,3.0,2.0,5.0,3.0,74.0,1.0,0.0,0.0,1.0,72.19,85.86213656876033,2.3807618619125828,326.8436560484995,1,7742,training
-B-2156,"butanedioic acid, (diphenylmethylene)-, 1-ethyl","InChI=1S/C19H18O4/c1-2-23-19(22)16(13-17(20)21)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,20,21)",DLPKPLGMFNWETI-UHFFFAOYSA-N,CCOC(=O)C(CC(O)=O)=C(c1ccccc1)c2ccccc2,-2.1908,0.0,1,G1,310.349,3.5263000000000018,87.79180000000004,23.0,3.0,1.0,4.0,6.0,118.0,2.0,0.0,0.0,2.0,63.6,134.58431227594343,2.6829209513675774,661.1641761574338,1,7742,training
-B-2158,"4h-pyran-3,5-dicarboxylic acid, 2,6-dimethyl-4-o","InChI=1S/C13H16O6/c1-5-17-12(15)9-7(3)19-8(4)10(11(9)14)13(16)18-6-2/h5-6H2,1-4H3",JISSLTOKQRHSMJ-UHFFFAOYSA-N,CCOC(=O)C1=C(C)OC(=C(C(=O)OCC)C1=O)C,-1.5255,0.0,1,G1,268.265,1.61004,66.36500000000002,19.0,6.0,0.0,6.0,4.0,104.0,1.0,0.0,0.0,1.0,82.81,109.86741361782391,3.4288325241650823,509.7372488504877,1,7742,training
-B-2159,"benzenamine, 2-iodo-5-nitro-","InChI=1S/C6H5IN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2",VKQOHFHGWCXKOA-UHFFFAOYSA-N,Nc1cc(ccc1I)[N+]([O-])=O,-4.4216,0.0,1,G1,264.022,1.7816,50.2258,11.0,3.0,1.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,69.16,76.68610766005311,3.1515496683060507,300.6337992264624,1,7742,training
-B-2160,"l-glutamic acid, n,n-bis(2-cyanoethyl)-","InChI=1S/C11H15N3O4/c12-5-1-7-14(8-2-6-13)9(11(17)18)3-4-10(15)16/h9H,1-4,7-8H2,(H,15,16)(H,17,18)",JQXSGQACFFFOIU-UHFFFAOYSA-N,OC(=O)CCC(N(CCC#N)CCC#N)C(O)=O,-0.2275,0.0,1,G1,253.258,0.4337600000000001,60.32660000000003,18.0,5.0,2.0,7.0,9.0,98.0,0.0,0.0,0.0,0.0,125.42000000000002,104.845176909416,4.626617784110546,351.4650648139805,1,7742,training
-B-2161,"dl-methionine, n,n-bis(2-cyanoethyl)-","InChI=1S/C11H17N3O2S/c1-17-9-4-10(11(15)16)14(7-2-5-12)8-3-6-13/h10H,2-4,7-9H2,1H3,(H,15,16)",JXPCJFWAMGPAQN-UHFFFAOYSA-N,CSCCC(N(CCC#N)CCC#N)C(O)=O,-1.3279,0.0,1,G1,255.343,1.32206,66.45580000000004,17.0,5.0,1.0,6.0,9.0,94.0,0.0,0.0,0.0,0.0,88.12,106.01253108254149,4.500564983828521,290.8188542294144,1,7742,training
-B-2162,"propanoic acid, 2-hydroxy-, octyl ester","InChI=1S/C11H22O3/c1-3-4-5-6-7-8-9-14-11(13)10(2)12/h10,12H,3-9H2,1-2H3",SFBIZPBTKROSDE-UHFFFAOYSA-N,CCCCCCCCOC(=O)C(C)O,-1.2726,0.0,1,G1,202.294,2.2709000000000006,56.01580000000005,14.0,3.0,1.0,3.0,8.0,84.0,0.0,0.0,0.0,0.0,46.53,86.45797325354228,3.0958455805317366,143.46807020414428,1,7742,training
-B-2163,"2h-1,4-benzoxazin-3(4h)-one","InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)",QRCGFTXRXYMJOS-UHFFFAOYSA-N,O=C1COc2ccccc2N1,-2.5716,0.0,1,G1,149.14899999999997,1.0174999999999998,40.56670000000001,11.0,2.0,1.0,3.0,0.0,56.0,1.0,0.0,1.0,2.0,38.33,63.98038570791964,2.4141310245037477,295.8984617329528,1,7742,training
-B-2164,"2-butenedioic acid, 2-propyl-, (e)-","InChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4+",CCKSYUMJLIMSQK-SNAWJCMRSA-N,CCC\C(=C/C(O)=O)C(O)=O,-1.1538,0.0,1,G1,158.15299999999996,0.8821000000000001,38.26259999999999,11.0,2.0,2.0,4.0,4.0,62.0,0.0,0.0,0.0,0.0,74.6,64.15081238650448,4.323566371666372,192.6172545706481,1,7742,training
-B-2165,"1,4-piperazinedicarboxylic acid, diethyl ester","InChI=1S/C10H18N2O4/c1-3-15-9(13)11-5-7-12(8-6-11)10(14)16-4-2/h3-8H2,1-2H3",NAEAAGULDNVNCW-UHFFFAOYSA-N,CCOC(=O)N1CCN(CC1)C(=O)OCC,-0.7288,0.0,1,G1,230.26399999999995,0.9170000000000004,57.19000000000003,16.0,4.0,0.0,6.0,2.0,92.0,0.0,1.0,1.0,1.0,59.08,95.0877009033778,2.331080355912676,223.2035843944632,1,7742,training
-B-2166,"2,6-di-sec-butylphenol","InChI=1S/C14H22O/c1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2/h7-11,15H,5-6H2,1-4H3/t10-,11+",FHTGJZOULSYEOB-PHIMTYICSA-N,CC[C@@H](C)c1cccc([C@@H](C)CC)c1O,-5.0593,0.0,1,G1,206.32899999999995,4.4192000000000045,65.51880000000004,15.0,1.0,1.0,1.0,4.0,84.0,1.0,0.0,0.0,1.0,20.23,93.14517378686584,3.106332489284297,288.8647809734401,1,7742,training
-B-2167,"pyrene, 1-nitro-",InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,ALRLPDGCPYIVHP-UHFFFAOYSA-N,[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34,-7.3213,0.0,1,G1,247.253,4.492200000000002,76.80040000000004,19.0,2.0,0.0,3.0,1.0,90.0,4.0,0.0,0.0,4.0,43.14,108.10839731733796,2.381198790112986,927.5168646967958,1,7742,training
-B-2168,"hydrazinecarboxamide, 1-ethyl-2-[(5-nitro-2-fura","InChI=1S/C8H10N4O4/c1-2-11(8(9)13)10-5-6-3-4-7(16-6)12(14)15/h3-5H,2H2,1H3,(H2,9,13)/b10-5+",JGPNCLKRECLYTO-BJMVGYQFSA-N,CCN(/N=C/c1oc(cc1)[N+]([O-])=O)C(N)=O,-2.9395,0.0,1,G1,226.19199999999995,0.9223,54.919800000000016,16.0,5.0,1.0,8.0,4.0,86.0,1.0,0.0,0.0,1.0,114.97,90.465181537015,2.7503980104629417,425.4277303821598,1,7742,training
-B-2169,6-phenylcaproic acid,"InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)",JTXZPQIXIXYMDY-UHFFFAOYSA-N,OC(=O)CCCCCc1ccccc1,-2.6026,0.0,1,G1,192.25800000000004,2.874100000000001,56.24980000000004,14.0,1.0,1.0,2.0,6.0,76.0,1.0,0.0,0.0,1.0,37.3,84.57681165811641,2.075081895525038,266.9100351687179,1,7742,training
-B-2170,3-methyl-3-heptanol,"InChI=1S/C8H18O/c1-4-6-7-8(3,9)5-2/h9H,4-7H2,1-3H3",PQOSNJHBSNZITJ-UHFFFAOYSA-N,CCCCC(C)(O)CC,-1.7356,0.0664,2,G3,130.23099999999997,2.3376,40.439800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.330074215693167,66.96788691072805,1,7742,training
-B-2172,chlorpyrifos methyl,"InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3",HRBKVYFZANMGRE-UHFFFAOYSA-N,CO[P](=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,-4.831,0.0400860186210713,3,G5,322.53700000000003,3.9379000000000017,68.19800000000002,16.0,5.0,0.0,9.0,4.0,90.0,1.0,0.0,0.0,1.0,40.58,113.01129780161531,3.0637668536422646,437.130381956355,1,7742,training
-B-2174,"cyclopropane, ethoxy-","InChI=1S/C5H10O/c1-2-6-5-3-4-5/h5H,2-4H2,1H3",LZTCEQQSARXBHE-UHFFFAOYSA-N,CCOC1CC1,-0.6407,0.0,1,G1,86.13400000000001,1.1853,24.64799999999999,6.0,1.0,0.0,1.0,2.0,36.0,0.0,1.0,1.0,1.0,9.23,38.30673356139363,1.8762858948376275,39.20310343869658,1,7742,training
-B-2175,"1h-purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-","InChI=1S/C9H10N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h4H,3H2,1-2H3,(H,14,15)/p-1",YCTSCXLOPJCPDH-UHFFFAOYSA-M,Cn1cnc2N(C)C(=O)N(CC([O-])=O)C(=O)c12,-1.3769,0.0,1,G1,237.19499999999996,-2.816399999999999,55.22200000000001,17.0,8.0,0.0,8.0,2.0,90.0,2.0,0.0,0.0,2.0,101.95,94.34965498478572,2.943934293328045,720.8966854642283,1,7742,training
-B-2176,"3,6-dimethylpiperazine-2,5-dione","InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4+",WWISPHBAYBECQZ-ZXZARUISSA-N,C[C@@H]1NC(=O)[C@@H](C)NC1=O,-0.1528,0.0,1,G1,142.158,-0.9906,35.209399999999995,10.0,2.0,2.0,4.0,0.0,56.0,0.0,1.0,1.0,1.0,58.2,58.98089901358698,2.631435737817297,158.5866297400412,1,7742,training
-B-2177,"2-pyrrolidinecarboxamide, 5-oxo-n-phenyl-","InChI=1S/C11H12N2O2/c14-10-7-6-9(13-10)11(15)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14)",DLHWPLFJAJCANU-UHFFFAOYSA-N,O=C1CCC(N1)C(=O)Nc2ccccc2,-1.3278,0.0,1,G1,204.229,0.9036999999999998,56.236400000000025,15.0,2.0,2.0,4.0,2.0,78.0,1.0,1.0,1.0,2.0,58.2,87.67305110525442,1.9556638322594413,375.4341282999036,1,7742,training
-B-2178,"phenol, 4-(phenylthio)-","InChI=1S/C12H10OS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H",XAYCNCYFKLSMGR-UHFFFAOYSA-N,Oc1ccc(Sc2ccccc2)cc1,-2.7745,0.0,1,G1,202.27800000000005,3.543400000000002,58.67180000000003,14.0,2.0,1.0,2.0,2.0,70.0,2.0,0.0,0.0,2.0,20.23,87.40584110312226,2.155110851234288,394.4267229032693,1,7742,training
-B-2179,"ethane, 1,1'-[oxybis(methyleneoxy)]bis-","InChI=1S/C6H14O3/c1-3-7-5-9-6-8-4-2/h3-6H2,1-2H3",ANPYLYUCGAFKNQ-UHFFFAOYSA-N,CCOCOCOCC,-0.1277,0.0,1,G1,134.175,0.991,34.07099999999999,9.0,3.0,0.0,3.0,6.0,56.0,0.0,0.0,0.0,0.0,27.69,55.90459728833323,2.595082706793886,41.56763141529687,1,7742,training
-B-2180,"naphtho[1,2-c]furan-1(3h)-one","InChI=1S/C12H8O2/c13-12-11-9(7-14-12)6-5-8-3-1-2-4-10(8)11/h1-6H,7H2",ARSOXHMEZHBPOS-UHFFFAOYSA-N,O=C1OCc2ccc3ccccc3c12,-3.3062,0.0,1,G1,184.194,2.510200000000001,53.06750000000002,14.0,2.0,0.0,2.0,0.0,68.0,2.0,0.0,1.0,3.0,26.3,81.11218805604679,2.471276757014713,528.8328093513567,1,7742,training
-B-2181,"glycine, n-(2-furanylcarbonyl)-","InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)",KSPQDMRTZZYQLM-UHFFFAOYSA-N,OC(=O)CNC(=O)c1occc1,-0.7272,0.0,1,G1,169.136,0.0939999999999997,38.677000000000014,12.0,3.0,2.0,5.0,3.0,64.0,1.0,0.0,0.0,1.0,79.54,67.98769886265521,2.450965128225179,277.60629960486415,1,7742,training
-B-2182,"5-thiazolecarboxylic acid, 2-[[(4-aminophenyl)su","InChI=1S/C10H9N3O4S2/c11-6-1-3-7(4-2-6)19(16,17)13-10-12-5-8(18-10)9(14)15/h1-5H,11H2,(H,12,13)(H,14,15)",UVWBGXXTQBAIOZ-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)Nc2sc(cn2)C(O)=O,-2.8741,0.0,1,G1,299.333,1.2243000000000002,70.73620000000001,19.0,6.0,3.0,9.0,4.0,100.0,2.0,0.0,0.0,2.0,122.38,112.31973531659122,2.252455337795675,706.6309248626102,1,7742,training
-B-2184,"butanedioic acid, 2,2-diethyl-","InChI=1S/C8H14O4/c1-3-8(4-2,7(11)12)5-6(9)10/h3-5H2,1-2H3,(H,9,10)(H,11,12)",WKRCUUPMCASSBN-UHFFFAOYSA-N,CCC(CC)(CC(O)=O)C(O)=O,-0.7962,0.0,1,G1,174.19599999999997,1.3521,42.9036,12.0,2.0,2.0,4.0,5.0,70.0,0.0,0.0,0.0,0.0,74.6,71.20535753308538,4.575138616166866,181.4968817653618,1,7742,training
-B-2185,"benzenepropanoic acid, .alpha.,.beta.-dihydroxy-","InChI=1S/C9H10O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,10-11H,(H,12,13)",BNOUUNAFHCJIJD-UHFFFAOYSA-N,OC(C(O)c1ccccc1)C(O)=O,-0.3063,0.0,1,G1,182.175,0.1654999999999999,45.04440000000002,13.0,3.0,3.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,77.75999999999999,75.0704528193186,2.792516902249824,282.92599275295936,1,7742,training
-B-2186,"hydrocinnamic acid, .alpha.-ethylidene-","InChI=1S/C11H12O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h2-7H,8H2,1H3,(H,12,13)",LUHNRLWMHQQYAM-UHFFFAOYSA-N,CC=C(Cc1ccccc1)C(O)=O,-2.5648,0.0,1,G1,176.21499999999995,2.26,51.53880000000002,13.0,1.0,1.0,2.0,3.0,68.0,1.0,0.0,0.0,1.0,37.3,77.52226651153553,2.7442885049353247,312.1219806834977,1,7742,training
-B-2187,"benzoic acid, 4-[(3-pyridinylcarbonyl)amino]-","InChI=1S/C13H10N2O3/c16-12(10-2-1-7-14-8-10)15-11-5-3-9(4-6-11)13(17)18/h1-8H,(H,15,16)(H,17,18)",LWFBUVHQVCTCKN-UHFFFAOYSA-N,OC(=O)c1ccc(NC(=O)c2cccnc2)cc1,-3.0832,0.0,1,G1,242.234,2.0321,65.59150000000001,18.0,3.0,2.0,5.0,3.0,90.0,2.0,0.0,0.0,2.0,79.29,103.10516967119231,2.102582404693958,564.5500449342088,1,7742,training
-B-2188,"2-propanone, 1,1-diethoxy-","InChI=1S/C7H14O3/c1-4-9-7(6(3)8)10-5-2/h7H,4-5H2,1-3H3",SDMOBEHDSJVJHU-UHFFFAOYSA-N,CCOC(OCC)C(C)=O,-0.2059,0.0,1,G1,146.18599999999998,0.9745,37.721,10.0,3.0,0.0,3.0,5.0,60.0,0.0,0.0,0.0,0.0,35.53,61.31751627326672,3.609578052682948,95.02434166397532,1,7742,training
-B-2190,"1,8,15,22-tetraazacyclooctacosane-2,9,16,23-tetr","InChI=1S/C24H44N4O4/c29-21-13-5-1-9-17-25-22(30)14-6-2-11-19-27-24(32)16-8-4-12-20-28-23(31)15-7-3-10-18-26-21/h1-20H2,(H,25,30)(H,26,29)(H,27,32)(H,28,31)",LAIGWNLGTIDKPL-UHFFFAOYSA-N,O=C1CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN1,-2.8126,0.0,1,G1,452.6400000000004,2.706400000000001,125.91080000000008,32.0,4.0,4.0,8.0,0.0,184.0,0.0,1.0,1.0,1.0,116.4,192.97262564002955,2.2565323179830536,418.1173000519233,1,7742,training
-B-2191,"isopropyl-4,4'-dichlorobenzilate","InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3",AXGUBXVWZBFQGA-UHFFFAOYSA-N,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-5.3544,0.4121999999999999,2,G3,339.2180000000001,4.180900000000003,87.13080000000002,22.0,3.0,1.0,5.0,4.0,116.0,2.0,0.0,0.0,2.0,46.53,138.989041433054,2.547618683970087,603.1091973394051,1,7742,training
-B-2192,endrocide (endox) (coumatetralyl),"InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,21H,5,7,10H2",KIGBUEKEZHTCDR-UHFFFAOYSA-N,OC1=C(C2CCCc3ccccc23)C(=O)c4ccccc4O1,-4.8638,0.0,1,G1,292.33400000000006,3.966800000000002,85.37180000000004,22.0,3.0,1.0,3.0,1.0,110.0,3.0,0.0,1.0,4.0,50.44,127.38467183760224,1.980229266557628,907.9425133722576,1,7742,training
-B-2193,"ethanol, 2-mercapto-, 1-acetate","InChI=1S/C4H8O2S/c1-4(5)6-2-3-7/h7H,2-3H2,1H3",YDLAHBBJAGGIJZ-UHFFFAOYSA-N,CC(=O)OCCS,-1.5,0.0,1,G1,120.17300000000002,0.4793,30.48599999999999,7.0,3.0,1.0,3.0,2.0,42.0,0.0,0.0,0.0,0.0,26.3,48.26421136397174,2.8219389370591843,62.71013448036486,1,7742,training
-B-2195,"thioperoxydiphosphoric acid, tetramethyl ester","InChI=1S/C4H12O4P2S4/c1-5-9(11,6-2)13-14-10(12,7-3)8-4/h1-4H3",HUTQNWSTEVZUML-UHFFFAOYSA-N,CO[P](=S)(OC)SS[P](=S)(OC)OC,-4.3981,0.0,1,G1,314.3520000000001,3.402400000000002,71.78800000000003,14.0,8.0,0.0,10.0,7.0,86.0,0.0,0.0,0.0,0.0,36.92,102.01812536253551,4.291512616498759,217.72583425214327,1,7742,training
-B-2196,"d-xylose, (aminocarbonyl)hydrazone","InChI=1S/C6H13N3O5/c7-6(14)9-8-1-3(11)5(13)4(12)2-10/h1,3-5,10-13H,2H2,(H3,7,9,14)/t3-,4+,5+/m0/s1",HJUOUZOJKPIETD-VPENINKCSA-N,NC(=O)NN=C[C@H](O)[C@@H](O)[C@H](O)CO,-0.1288,0.0,1,G1,207.186,-3.2845,46.31730000000002,14.0,6.0,6.0,8.0,5.0,82.0,0.0,0.0,0.0,0.0,148.4,79.65763009535625,3.9938304188992175,209.6436571479203,1,7742,training
-B-2197,"propanoic acid, 3-phosphono-","InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)",NLBSQHGCGGFVJW-UHFFFAOYSA-N,OC(=O)CC[P](O)(O)=O,0.5007,0.0,1,G1,154.05800000000002,-0.3612,29.163899999999988,9.0,2.0,3.0,6.0,3.0,54.0,0.0,0.0,0.0,0.0,94.83,51.47629902960242,3.5254531798739226,146.28209708830374,1,7742,training
-B-2198,".beta.-d-glucopyranose, 4-o-.beta.-d-galactopyra","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1",GUBGYTABKSRVRQ-DCSYEGIMSA-N,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,-0.8167,0.0,1,G1,342.297,-5.397199999999993,68.61940000000004,23.0,11.0,8.0,11.0,4.0,136.0,0.0,2.0,2.0,2.0,189.53,130.43645768522254,2.114861902481824,378.0184383617949,1,7742,training
-B-2200,"ethanamine, 2,2'-thiobis[n,n-diethyl-","InChI=1S/C12H28N2S/c1-5-13(6-2)9-11-15-12-10-14(7-3)8-4/h5-12H2,1-4H3",LYFNBXZVKYDWNX-UHFFFAOYSA-N,CCN(CC)CCSCCN(CC)CC,-2.3663,0.0,1,G1,232.43699999999995,2.403200000000001,72.90100000000005,15.0,3.0,0.0,3.0,10.0,92.0,0.0,0.0,0.0,0.0,6.48,100.39639165196422,3.30039818684965,108.79052679372948,1,7742,training
-B-2202,5-oxo-3-phenyl-hexanoic acid,"InChI=1S/C12H14O3/c1-9(13)7-11(8-12(14)15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)",DUGWBMXFSCILOV-UHFFFAOYSA-N,CC(=O)CC(CC(O)=O)c1ccccc1,-1.4463,0.0,1,G1,206.241,2.224,56.73380000000003,15.0,2.0,1.0,3.0,5.0,80.0,1.0,0.0,0.0,1.0,54.37,88.73833375816017,2.8051070560609115,327.144681354708,1,7742,training
-B-2203,"benzenamine, n-ethyl-n,2,4,6-tetranitro-","InChI=1S/C8H7N5O8/c1-2-9(13(20)21)8-6(11(16)17)3-5(10(14)15)4-7(8)12(18)19/h3-4H,2H2,1H3",AWOPOGMEMRZDQH-UHFFFAOYSA-N,CCN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-3.7007,0.0,1,G1,301.171,1.4292000000000002,66.41959999999999,21.0,8.0,0.0,13.0,6.0,112.0,1.0,0.0,0.0,1.0,175.79999999999998,114.5031599287277,3.805066044386881,608.5496610902835,1,7742,training
-B-2204,"benzenamine, 4,4'-(1,2-ethynediyl)bis-","InChI=1S/C14H12N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,15-16H2",WAUKJWLKPXRNKT-UHFFFAOYSA-N,Nc1ccc(cc1)C#Cc2ccc(N)cc2,-2.4326,0.0,1,G1,208.264,2.2508,67.68880000000001,16.0,2.0,2.0,2.0,0.0,78.0,2.0,0.0,0.0,2.0,52.04,94.89738834023892,2.2125575391923467,478.18829163880457,1,7742,training
-B-2205,"benzoic acid, 2-(2-hydroxybenzoyl)-","InChI=1S/C14H10O4/c15-12-8-4-3-7-11(12)13(16)9-5-1-2-6-10(9)14(17)18/h1-8,15H,(H,17,18)",HNRPIUDTZLIYEC-UHFFFAOYSA-N,OC(=O)c1ccccc1C(=O)c2ccccc2O,-2.3428,0.0,1,G1,242.23,2.321400000000001,64.94060000000002,18.0,3.0,2.0,4.0,3.0,90.0,2.0,0.0,0.0,2.0,74.6,103.12989325883376,2.5368785771058344,616.6959859811753,1,7742,training
-B-2206,"phthalic acid, bis(2,2,2-trinitroethyl) ester","InChI=1S/C12H8N6O16/c19-9(33-5-11(13(21)22,14(23)24)15(25)26)7-3-1-2-4-8(7)10(20)34-6-12(16(27)28,17(29)30)18(31)32/h1-4H,5-6H2",KPHWKKRARXZEEU-UHFFFAOYSA-N,[O-][N+](=O)C(COC(=O)c1ccccc1C(=O)OCC([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O,-3.5782,0.0,1,G1,492.22200000000026,-1.0319999999999991,94.43540000000004,34.0,16.0,0.0,22.0,12.0,182.0,1.0,0.0,0.0,1.0,311.43999999999994,182.08904479997676,3.227915937645579,942.6303908031318,1,7742,training
-B-2207,"2-butanol, 1,1,1-trichloro-","InChI=1S/C4H7Cl3O/c1-2-3(8)4(5,6)7/h3,8H,2H2,1H3",MJFSFJZFTQSCGW-UHFFFAOYSA-N,CCC(O)C(Cl)(Cl)Cl,-0.9481,0.0,1,G1,177.458,2.127500000000001,36.58780000000001,8.0,1.0,1.0,4.0,1.0,50.0,0.0,0.0,0.0,0.0,20.23,63.53810980386041,3.623281003705976,68.17389939125684,1,7742,training
-B-2209,"1,3-dioxolane, 2-(2-methylpropyl)-","InChI=1S/C7H14O2/c1-6(2)5-7-8-3-4-9-7/h6-7H,3-5H2,1-2H3",NLSSIIZCHYEPNV-UHFFFAOYSA-N,CC(C)CC1OCCO1,-0.3695,0.0,1,G1,130.18699999999998,1.4054,35.14699999999999,9.0,2.0,0.0,2.0,2.0,54.0,0.0,1.0,1.0,1.0,18.46,56.15016301969372,2.1127901449768736,74.98533616859814,1,7742,training
-B-2210,"2(1h)-azecinone, octahydro-","InChI=1S/C9H17NO/c11-9-7-5-3-1-2-4-6-8-10-9/h1-8H2,(H,10,11)",KBLFLMTZLPQGIF-UHFFFAOYSA-N,O=C1CCCCCCCCN1,-1.0737,0.0,1,G1,155.241,1.8469,45.32870000000002,11.0,1.0,1.0,2.0,0.0,64.0,0.0,1.0,1.0,1.0,29.1,68.36434107312499,2.168489511729277,110.73114066028502,1,7742,training
-B-2214,"propanoic acid, 2,3-dimercapto-","InChI=1S/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)",AIVVKKOTAISCNQ-UHFFFAOYSA-N,OC(=O)C(S)CS,-0.2374,0.0,1,G1,138.21300000000002,0.2991999999999999,34.2628,7.0,3.0,3.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,37.3,52.735024435665984,3.34341705895396,73.33515884998701,1,7742,training
-B-2215,nifuroxime,"InChI=1S/C5H4N2O4/c8-6-3-4-1-2-5(11-4)7(9)10/h1-3,8H/b6-3+",PTBKFATYSVLSSD-ZZXKWVIFSA-N,O/N=C/c1oc(cc1)[N+]([O-])=O,-2.1934,0.0,1,G1,156.09699999999998,0.9959,34.74290000000001,11.0,5.0,1.0,6.0,2.0,58.0,1.0,0.0,0.0,1.0,88.87,60.88724495800432,2.8998954899749183,290.4274538790235,1,7742,training
-B-2216,"2h-azepin-2-one, 1-benzoylhexahydro-","InChI=1S/C13H15NO2/c15-12-9-5-2-6-10-14(12)13(16)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2",FEFQUIPMKBPKAR-UHFFFAOYSA-N,O=C1CCCCCN1C(=O)c2ccccc2,-2.1667,0.0,1,G1,217.26800000000003,2.2294,60.953500000000034,16.0,2.0,0.0,3.0,1.0,84.0,1.0,1.0,1.0,2.0,37.38,95.0630446370349,2.1692947115297865,386.1788844246619,1,7742,training
-B-2217,c.i. disperse orange 13,"InChI=1S/C22H16N4O/c27-18-12-10-17(11-13-18)24-26-22-15-14-21(19-8-4-5-9-20(19)22)25-23-16-6-2-1-3-7-16/h1-15,26H",OYLYPSTUVSONQA-UHFFFAOYSA-N,O=C1C=CC(C=C1)=NNc2ccc(N=Nc3ccccc3)c4ccccc24,-6.0092,0.0,1,G1,352.3970000000001,5.718200000000004,108.9107,27.0,5.0,1.0,5.0,4.0,130.0,3.0,0.0,1.0,4.0,66.18,155.9983979600141,1.6533973394793882,1093.620762963816,1,7742,training
-B-2220,"benzenesulfonamide, 3-amino-4-methyl-","InChI=1S/C7H10N2O2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)",HCZDHXMDYWZPPN-UHFFFAOYSA-N,Cc1ccc(cc1N)[S](N)(=O)=O,-1.9169,0.0,1,G1,186.236,0.2246200000000004,46.96460000000001,12.0,3.0,2.0,5.0,1.0,66.0,1.0,0.0,0.0,1.0,86.18,71.23690252033408,3.327295999016508,397.8674448467726,1,7742,training
-B-2221,"lactamide, n-octyl-","InChI=1S/C11H23NO2/c1-3-4-5-6-7-8-9-12-11(14)10(2)13/h10,13H,3-9H2,1-2H3,(H,12,14)",QGZRRRDVKLFCCS-UHFFFAOYSA-N,CCCCCCCCNC(=O)C(C)O,-2.2827,0.0,1,G1,201.31,1.8439,58.06650000000005,14.0,2.0,2.0,3.0,8.0,84.0,0.0,0.0,0.0,0.0,49.33,86.89429020764345,3.0958455805317366,146.22295770630774,1,7742,training
-B-2222,"lactamide, n-decyl-","InChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-11-14-13(16)12(2)15/h12,15H,3-11H2,1-2H3,(H,14,16)",NUXGELRNTBNWTF-UHFFFAOYSA-N,CCCCCCCCCCNC(=O)C(C)O,-3.3605,0.0,1,G1,229.364,2.6241000000000008,67.30050000000004,16.0,2.0,2.0,3.0,10.0,96.0,0.0,0.0,0.0,0.0,49.33,99.62417443643668,3.06855151382054,169.31552917502205,1,7742,training
-B-2223,"propanoic acid, 2-hydroxy-, 1-methyl-2-oxo-2-(2-","InChI=1S/C9H14O5/c1-4-5-13-9(12)7(3)14-8(11)6(2)10/h4,6-7,10H,1,5H2,2-3H3",CPKMYVLHYLGADM-UHFFFAOYSA-N,CC(O)C(=O)OC(C)C(=O)OCC=C,-0.6826,0.0,1,G1,202.206,0.0280999999999995,48.39080000000003,14.0,5.0,1.0,5.0,5.0,80.0,0.0,0.0,0.0,0.0,72.83,82.31355332211545,3.941906015901648,221.24220345600435,1,7742,training
-B-2224,"d-glucitol, 1-deoxy-1-(methylamino)-","InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3",MBBZMMPHUWSWHV-UHFFFAOYSA-N,CNCC(O)C(O)C(O)C(O)CO,0.4084,0.15054340745,2,G3,195.215,-3.3582999999999994,45.03970000000002,13.0,6.0,6.0,6.0,6.0,80.0,0.0,0.0,0.0,0.0,113.18,76.44993465879729,3.991684655394681,134.05130927524974,1,7742,training
-B-2225,"propanoic acid, 2-(acetyloxy)-, methyl ester","InChI=1S/C6H10O4/c1-4(6(8)9-3)10-5(2)7/h4H,1-3H3",QTFFGYLLUHQSAS-UHFFFAOYSA-N,COC(=O)C(C)OC(C)=O,-0.2617,0.0,1,G1,146.14199999999997,0.1109999999999999,33.24399999999999,10.0,4.0,0.0,4.0,2.0,58.0,0.0,0.0,0.0,0.0,52.6,59.11409625891387,3.723665997990161,140.68324254705826,1,7742,training
-B-2226,"glycine, n,n-bis(2-cyanoethyl)-","InChI=1S/C8H11N3O2/c9-3-1-5-11(6-2-4-10)7-8(12)13/h1-2,5-7H2,(H,12,13)",KIGQVWWOESIMBG-UHFFFAOYSA-N,OC(=O)CN(CCC#N)CCC#N,0.4578,0.0,1,G1,181.195,0.2003600000000001,44.53580000000002,13.0,4.0,1.0,5.0,6.0,70.0,0.0,0.0,0.0,0.0,88.12,76.79459471398638,3.822556458306247,220.7541441683537,1,7742,training
-B-2228,"urea, 1-methyl-1-p-tolyl-","InChI=1S/C9H12N2O/c1-7-3-5-8(6-4-7)11(2)9(10)12/h3-6H,1-2H3,(H2,10,12)",JPJWFNHMOPQSBQ-UHFFFAOYSA-N,CN(C(N)=O)c1ccc(C)cc1,-0.423,0.0,1,G1,164.20799999999997,1.5099200000000002,49.16540000000002,12.0,1.0,1.0,3.0,1.0,64.0,1.0,0.0,0.0,1.0,46.33,71.78747592994664,2.8925610901856844,279.0849389236156,1,7742,training
-B-2229,"2,4-dimethyl-1-pentanol","InChI=1S/C7H16O/c1-6(2)4-7(3)5-8/h6-8H,4-5H2,1-3H3",OVOVDHYEOQJKMD-UHFFFAOYSA-N,CC(C)CC(C)CO,-1.6007,0.0,1,G1,116.20399999999998,1.6609,35.70479999999999,8.0,1.0,1.0,1.0,3.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,3.0988280941131414,50.34851554559677,1,7742,training
-B-2230,"benzamide, 4-(aminosulfonyl)-","InChI=1S/C7H8N2O3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H,(H2,8,10)(H2,9,11,12)",MWFFIRCXGDGFQB-UHFFFAOYSA-N,NC(=O)c1ccc(cc1)[S](N)(=O)=O,-2.3015,0.0,1,G1,200.21899999999997,-0.5670999999999999,46.33310000000001,13.0,3.0,2.0,6.0,2.0,70.0,1.0,0.0,0.0,1.0,103.25,75.39842462037784,3.15526874357476,421.555806251591,1,7742,training
-B-2231,"2,4(1h,3h)-pyrimidinedione, 5-methyl-1-(phenylme","InChI=1S/C12H12N2O2/c1-9-7-14(12(16)13-11(9)15)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,15,16)",YNHQGNHVHHZPTA-UHFFFAOYSA-N,CC1=CN(Cc2ccccc2)C(=O)NC1=O,-2.2558,0.0,1,G1,216.24,0.8933199999999999,61.60370000000002,16.0,3.0,1.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,54.86,92.19069320293008,2.39685050075294,596.406092348876,1,7742,training
-B-2233,"2,3-quinoxalinedione, 1,4-dihydro-6-methyl-","InChI=1S/C9H8N2O2/c1-5-2-3-6-7(4-5)11-9(13)8(12)10-6/h2-4H,1H3,(H,10,12)(H,11,13)",HOHZZPCLZWZMOM-UHFFFAOYSA-N,Cc1ccc2NC(=O)C(=O)Nc2c1,-3.0418,0.0,1,G1,176.175,0.5248199999999997,49.9264,13.0,2.0,2.0,4.0,0.0,66.0,2.0,0.0,0.0,2.0,65.72,73.24034992760934,2.973174805197535,565.5717894788667,1,7742,training
-B-2234,"benzoic acid, 4-bromo-3-nitro-","InChI=1S/C7H4BrNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)",RVCTZJVBWNFYRU-UHFFFAOYSA-N,OC(=O)c1ccc(Br)c(c1)[N+]([O-])=O,-2.9677,0.0,1,G1,246.016,2.0555000000000003,47.7557,13.0,3.0,1.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,80.44,81.27262441427452,3.267052212361691,376.7553335743196,1,7742,training
-B-2237,"dl-aspartic acid, n,n-bis(2-cyanoethyl)-","InChI=1S/C10H13N3O4/c11-3-1-5-13(6-2-4-12)8(10(16)17)7-9(14)15/h8H,1-2,5-7H2,(H,14,15)(H,16,17)",GNVTYGNEZLLRIK-UHFFFAOYSA-N,OC(=O)CC(N(CCC#N)CCC#N)C(O)=O,-1.5337,0.0,1,G1,239.231,0.0436600000000002,55.70960000000002,17.0,5.0,2.0,7.0,8.0,92.0,0.0,0.0,0.0,0.0,125.42000000000002,98.4802347950194,4.675980003222201,337.5429610277124,1,7742,training
-B-2238,"1,2-benzenedicarboxamide, n,n,n',n'-tetramethyl-","InChI=1S/C12H16N2O2/c1-13(2)11(15)9-7-5-6-8-10(9)12(16)14(3)4/h5-8H,1-4H3",ZUMRZCLVLLRVIF-UHFFFAOYSA-N,CN(C)C(=O)c1ccccc1C(=O)N(C)C,0.5083,0.0,1,G1,220.272,1.0902,62.47700000000003,16.0,2.0,0.0,4.0,2.0,86.0,1.0,0.0,0.0,1.0,40.620000000000005,95.46376734637089,3.202977813407694,372.2347167860317,1,7742,training
-B-2239,"acetic acid, [2-methoxy-4-(2-propenyl)phenoxy]-","InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3,5-7H,1,4,8H2,2H3,(H,13,14)/p-1",FQBPCNCFOCPCJP-UHFFFAOYSA-M,COc1cc(CC=C)ccc1OCC([O-])=O,-2.2786,0.0,1,G1,221.232,0.5523999999999998,57.397000000000034,16.0,4.0,0.0,4.0,6.0,86.0,1.0,0.0,0.0,1.0,58.59,94.11429908494593,2.8333575016344072,384.6051921578053,1,7742,training
-B-2241,amyl lactate,"InChI=1S/C8H16O3/c1-3-4-5-6-11-8(10)7(2)9/h7,9H,3-6H2,1-2H3",GXOHBWLPQHTYPF-UHFFFAOYSA-N,CCCCCOC(=O)C(C)O,-1.2047,0.0,1,G1,160.213,1.1006,42.164800000000014,11.0,3.0,1.0,3.0,5.0,66.0,0.0,0.0,0.0,0.0,46.53,67.36314691035246,3.178167514720856,109.9047981204597,1,7742,training
-B-2242,cloxyfonac,"InChI=1S/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)",ZJRUTGDCLVIVRD-UHFFFAOYSA-N,OCc1cc(Cl)ccc1OCC(O)=O,-2.0347,0.0,1,G1,216.62,1.2957,50.505600000000015,14.0,3.0,2.0,5.0,4.0,76.0,1.0,0.0,0.0,1.0,66.75999999999999,85.69303052351115,2.7963995377402164,337.58388104417253,1,7742,training
-B-2243,allyxycarb [bsi:iso],"InChI=1S/C16H22N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)20-16(19)17-5/h6-7,10-11H,1-2,8-9H2,3-5H3,(H,17,19)",FBEHFRAORPEGFH-UHFFFAOYSA-N,CNC(=O)Oc1cc(C)c(N(CC=C)CC=C)c(C)c1,-3.5932,0.0,1,G1,274.364,3.200040000000002,83.60670000000005,20.0,3.0,1.0,4.0,6.0,108.0,1.0,0.0,0.0,1.0,41.57,120.2863813824566,3.1168573771592083,476.1934907424937,1,7742,training
-B-2244,3-chlorodiphenyl ether,InChI=1S/C12H9ClO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,BMURONZFJJPAOK-UHFFFAOYSA-N,Clc1cccc(Oc2ccccc2)c1,-4.2107,0.0,1,G1,204.656,4.1323000000000025,57.96800000000003,14.0,1.0,0.0,2.0,2.0,70.0,2.0,0.0,0.0,2.0,9.23,87.90530878194956,2.1930492216170263,411.6767229032693,1,7742,training
-B-2246,"salicylanilide, 4'-chloro-5-nitro-","InChI=1S/C13H9ClN2O4/c14-8-1-3-9(4-2-8)15-13(18)11-7-10(16(19)20)5-6-12(11)17/h1-7,17H,(H,15,18)",CDYKTFABNOULII-UHFFFAOYSA-N,Oc1ccc(cc1C(=O)Nc2ccc(Cl)cc2)[N+]([O-])=O,-5.122000000000001,0.0,1,G1,292.67800000000005,3.206100000000001,74.16640000000001,20.0,4.0,2.0,7.0,3.0,102.0,2.0,0.0,0.0,2.0,92.47,118.3152994251869,2.263316000336962,670.5714155925533,1,7742,training
-B-2247,"salicylanilide, 4'-chloro-3-nitro-","InChI=1S/C13H9ClN2O4/c14-8-4-6-9(7-5-8)15-13(18)10-2-1-3-11(12(10)17)16(19)20/h1-7,17H,(H,15,18)",UOHLBUBEMXVTMQ-UHFFFAOYSA-N,Oc1c(cccc1[N+]([O-])=O)C(=O)Nc2ccc(Cl)cc2,-4.5452,0.0,1,G1,292.678,3.206100000000001,74.16640000000001,20.0,4.0,2.0,7.0,3.0,102.0,2.0,0.0,0.0,2.0,92.47,118.31529942518692,2.2755438180360623,670.5714155925533,1,7742,training
-B-2248,"alanine, n-(2-bromo-3-methylbutyryl)-, dl-","InChI=1S/C8H14BrNO3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6H,1-3H3,(H,10,11)(H,12,13)",AXXGBXUAFMEEMQ-UHFFFAOYSA-N,CC(C)C(Br)C(=O)NC(C)C(O)=O,-0.4825,0.0,1,G1,252.108,0.9952,52.79350000000002,13.0,2.0,2.0,5.0,4.0,76.0,0.0,0.0,0.0,0.0,66.4,85.82853357013876,4.075517845793803,205.5658200537118,1,7742,training
-B-2249,pentoxifylline,"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",BYPFEZZEUUWMEJ-UHFFFAOYSA-N,Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12,-0.5579999999999999,0.0,1,G1,278.31199999999995,0.1929999999999996,74.74700000000003,20.0,7.0,0.0,7.0,5.0,108.0,2.0,0.0,0.0,2.0,78.89,115.01518969017614,2.381621797689879,766.239853630029,1,7742,training
-B-2250,"benzoic acid, 4-hydroxy-, pentyl ester","InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3",ZNSSPLQZSUWFJT-UHFFFAOYSA-N,CCCCCOC(=O)c1ccc(O)cc1,-3.8135,0.0,1,G1,208.257,2.739200000000001,57.91430000000004,15.0,3.0,1.0,3.0,5.0,82.0,1.0,0.0,0.0,1.0,46.53,89.69035688762328,2.3674874478117127,303.1481998735926,1,7742,training
-B-2252,"1,3-benzodioxole-5-acetaldehyde","InChI=1S/C9H8O3/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,4-5H,3,6H2",RRMZTAWQQFJQHL-UHFFFAOYSA-N,O=CCc1ccc2OCOc2c1,-1.96,0.0,1,G1,164.15999999999997,1.1567,42.33300000000002,12.0,3.0,0.0,3.0,2.0,62.0,1.0,0.0,1.0,2.0,35.53,69.90901086821508,2.3167377858533187,306.64199945095794,1,7742,training
-B-2254,eglinazine ethyl,"InChI=1S/C9H14ClN5O2/c1-3-11-8-13-7(10)14-9(15-8)12-5-6(16)17-4-2/h3-5H2,1-2H3,(H2,11,12,13,14,15)",YESXTECNXIKUMM-UHFFFAOYSA-N,CCNc1nc(Cl)nc(NCC(=O)OCC)n1,-2.9374,0.0,1,G1,259.69699999999995,0.9318,64.12340000000002,17.0,7.0,2.0,8.0,6.0,94.0,1.0,0.0,0.0,1.0,89.03,103.95805767236456,2.606103918106572,387.6490045067268,1,7742,training
-B-2255,"l-serine, n-l-seryl-","InChI=1S/C6H12N2O5/c7-3(1-9)5(11)8-4(2-10)6(12)13/h3-4,9-10H,1-2,7H2,(H,8,11)(H,12,13)",XZKQVQKUZMAADP-UHFFFAOYSA-N,NC(CO)C(=O)NC(CO)C(O)=O,-0.5847,0.0,1,G1,192.171,-3.1322999999999985,41.71350000000001,13.0,5.0,5.0,7.0,5.0,76.0,0.0,0.0,0.0,0.0,132.88,74.15945993710892,4.086585688212288,195.4636326137784,1,7742,training
-B-2257,"2-pyrrolidinone, 5-methyl-1-phenyl-","InChI=1S/C11H13NO/c1-9-7-8-11(13)12(9)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3",VKSABXHARNALNR-UHFFFAOYSA-N,CC1CCC(=O)N1c2ccccc2,-0.8457,0.0,1,G1,175.23100000000002,2.2019,52.62400000000003,13.0,1.0,0.0,2.0,1.0,68.0,1.0,1.0,1.0,2.0,20.31,78.17163830819793,2.3013243978819653,307.12613448326965,1,7742,training
-B-2259,"1,2-benzenedicarboxylic acid, 3-nitro-, 2-methyl","InChI=1S/C9H7NO6/c1-16-9(13)7-5(8(11)12)3-2-4-6(7)10(14)15/h2-4H,1H3,(H,11,12)",UTEQVEMDYYOJGM-UHFFFAOYSA-N,COC(=O)c1c(cccc1[N+]([O-])=O)C(O)=O,-2.0853,0.0,1,G1,225.156,1.0796,51.39520000000001,16.0,5.0,1.0,7.0,3.0,84.0,1.0,0.0,0.0,1.0,106.74,89.41002836697703,3.5280503370242933,434.81705661543685,1,7742,training
-B-2260,"phthalic acid, 3-nitro-, 2-propyl ester","InChI=1S/C11H11NO6/c1-6(2)18-11(15)7-4-3-5-8(12(16)17)9(7)10(13)14/h3-6H,1-2H3,(H,13,14)/p-1",UWMQVYAFMSNSPZ-UHFFFAOYSA-M,CC(C)OC(=O)c1cccc(c1C([O-])=O)[N+]([O-])=O,-2.3466,0.0,1,G1,252.202,0.5235,57.978400000000015,18.0,6.0,0.0,7.0,4.0,96.0,1.0,0.0,0.0,1.0,109.57000000000002,102.13991259577024,3.3558070907926667,508.2549435635343,1,7742,training
-B-2261,"phthalic acid, 3-nitro-, 2-isopropyl ester","InChI=1S/C11H11NO6/c1-6(2)18-11(15)9-7(10(13)14)4-3-5-8(9)12(16)17/h3-6H,1-2H3,(H,13,14)/p-1",VLYOOXLMUKHFNY-UHFFFAOYSA-M,CC(C)OC(=O)c1c(cccc1[N+]([O-])=O)C([O-])=O,-2.4897,0.0,1,G1,252.202,0.5235,57.978400000000015,18.0,6.0,0.0,7.0,4.0,96.0,1.0,0.0,0.0,1.0,109.57,102.13991259577024,3.4007866023848723,476.0049435635343,1,7742,training
-B-2262,"phthalic acid, 3-nitro-, 2-isobutyl ester","InChI=1S/C12H13NO6/c1-12(2,3)19-11(16)7-5-4-6-8(13(17)18)9(7)10(14)15/h4-6H,1-3H3,(H,14,15)/p-1",ITMRQGQCULJEJR-UHFFFAOYSA-M,CC(C)(C)OC(=O)c1cccc(c1C([O-])=O)[N+]([O-])=O,-3.0467,0.0,1,G1,266.229,0.9136,62.59540000000002,19.0,6.0,0.0,7.0,3.0,102.0,1.0,0.0,0.0,1.0,109.57000000000002,108.50485471016684,3.3581764069780213,543.6408568296293,1,7742,training
-B-2263,"phthalic acid, 3-nitro-, isopentyl ester","InChI=1S/C13H15NO6/c1-8(2)6-7-20-13(17)9-4-3-5-10(14(18)19)11(9)12(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16)/p-1",WDTZUHJWPOQOFX-UHFFFAOYSA-M,CC(C)CCOC(=O)c1cccc(c1C([O-])=O)[N+]([O-])=O,-3.0689,0.0,1,G1,280.25600000000003,1.1612000000000002,67.16440000000001,20.0,6.0,0.0,7.0,6.0,108.0,1.0,0.0,0.0,1.0,109.57000000000002,114.86979682456344,3.050581702679916,537.6629604955889,1,7742,training
-B-2264,"phosphinic acid, mesityl-","InChI=1S/C9H13O2P/c1-6-4-7(2)9(12(10)11)8(3)5-6/h4-5,12H,1-3H3,(H,10,11)",URXMWXKQTQWZQB-UHFFFAOYSA-N,Cc1cc(C)c(c(C)c1)[PH](O)=O,-2.7896,0.0,1,G1,184.175,1.70416,51.50730000000004,12.0,1.0,1.0,3.0,1.0,66.0,1.0,0.0,0.0,1.0,37.3,73.11183829360755,3.3798143363005275,308.29557464185643,1,7742,training
-B-2265,sec-butyl methyl ether,"InChI=1S/C5H12O/c1-4-5(2)6-3/h5H,4H2,1-3H3",FVNIMHIOIXPIQT-UHFFFAOYSA-N,CCC(C)OC,-0.7306,0.0,1,G1,88.14999999999999,1.4313,26.761999999999983,6.0,1.0,0.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,9.23,39.31256471492286,2.7541847860376616,23.11941547876375,1,7742,training
-B-2267,"guanidine, n-methyl-n,n'-dinitro-","InChI=1S/C2H5N5O4/c1-5(7(10)11)2(3)4-6(8)9/h1H3,(H2,3,4)",SRKQWNFPTBNUKE-UHFFFAOYSA-N,CN(C(/N)=N/[N+]([O-])=O)[N+]([O-])=O,-0.6104,0.0,1,G1,163.093,-1.3836999999999997,33.3742,11.0,4.0,1.0,9.0,2.0,62.0,0.0,0.0,0.0,0.0,127.9,60.34546348077192,4.349375571926678,210.5279573091961,1,7742,training
-B-2268,"phthalic acid, 3-nitro-, 2-butyl ester","InChI=1S/C12H13NO6/c1-3-7(2)19-12(16)8-5-4-6-9(13(17)18)10(8)11(14)15/h4-7H,3H2,1-2H3,(H,14,15)/p-1",FMPUSJAPIITOEY-UHFFFAOYSA-M,CCC(C)OC(=O)c1cccc(c1C([O-])=O)[N+]([O-])=O,-2.7193,0.0,1,G1,266.229,0.9136,62.59540000000002,19.0,6.0,0.0,7.0,5.0,102.0,1.0,0.0,0.0,1.0,109.57000000000002,108.50485471016684,3.2747860972054355,524.9509351672768,1,7742,training
-B-2270,"1,2-dimethylcyclohexane (trans)","InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1",KVZJLSYJROEPSQ-YUMQZZPRSA-N,C[C@H]1CCCC[C@@H]1C,-4.3341,0.0,1,G1,112.216,2.832600000000001,36.79599999999999,8.0,0.0,0.0,0.0,0.0,48.0,0.0,1.0,1.0,1.0,0.0,52.28801467507656,2.2794002709583667,56.43856189774725,1,7742,training
-B-2272,serine,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",MTCFGRXMJLQNBG-REOHCLBHSA-N,N[C@@H](CO)C(O)=O,-0.3861,0.0,1,G1,105.093,-1.6094000000000002,22.697,7.0,3.0,3.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,83.55000000000001,40.55901555807127,3.3434170589539605,72.58027134782354,1,7742,training
-B-2273,glutamic acid,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",WHUUTDBJXJRKMK-UHFFFAOYSA-N,NC(CCC(O)=O)C(O)=O,-0.9916,0.1585525333991885,4,G5,147.13,-0.7369000000000001,32.480999999999995,10.0,3.0,3.0,5.0,4.0,58.0,0.0,0.0,0.0,0.0,100.62,57.450421886908245,3.4907296603908136,144.58337707694835,1,7742,training
-B-2274,"2,4'-dichlorodiphenyl ether",InChI=1S/C12H8Cl2O/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H,MWKULKMSBBSGTP-UHFFFAOYSA-N,Clc1ccc(Oc2ccccc2Cl)cc1,-5.52,0.0,1,G1,239.101,4.785700000000003,62.97800000000003,15.0,1.0,0.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,9.23,98.2085750088312,2.2217971938551333,451.4342279806418,1,7742,training
-B-2275,"acetamide, n,n'-(phenylmethylene)bis-","InChI=1S/C11H14N2O2/c1-8(14)12-11(13-9(2)15)10-6-4-3-5-7-10/h3-7,11H,1-2H3,(H,12,14)(H,13,15)",JFUUKHUKGAQKIW-UHFFFAOYSA-N,CC(=O)NC(NC(C)=O)c1ccccc1,-1.3144,0.0,1,G1,206.245,0.9573999999999998,56.81640000000003,15.0,2.0,2.0,4.0,3.0,80.0,1.0,0.0,0.0,1.0,58.2,88.67888225878363,2.8051070560609115,332.8653710605151,1,7742,training
-B-2277,azodrin,"InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+",KRTSDMXIXPKRQR-AATRIKPKSA-N,CNC(=O)\C=C(/C)O[P](=O)(OC)OC,0.6514,0.0,1,G1,223.165,1.0537,50.53320000000002,14.0,5.0,1.0,7.0,5.0,82.0,0.0,0.0,0.0,0.0,73.86,82.84093132867248,4.44286476234683,267.25371961519227,1,7742,training
-B-2278,"benzene, 1,2,4,5-tetrachloro-3-methoxy-","InChI=1S/C7H4Cl4O/c1-12-7-5(10)3(8)2-4(9)6(7)11/h2H,1H3",WMMFIDNWZNCBCT-UHFFFAOYSA-N,COc1c(Cl)c(Cl)cc(Cl)c1Cl,-5.1307,0.0,1,G1,245.92,4.308800000000001,53.03400000000001,12.0,1.0,0.0,5.0,1.0,66.0,1.0,0.0,0.0,1.0,9.23,90.12295537092712,3.419374715982664,284.514952507372,1,7742,training
-B-2279,"d-galactose, (aminocarbonyl)hydrazone","InChI=1S/C7H15N3O6/c8-7(16)10-9-1-3(12)5(14)6(15)4(13)2-11/h1,3-6,11-15H,2H2,(H3,8,10,16)/b9-1+",NOUQGOYNEGWDCZ-XLUWADSXSA-N,NC(=O)N\N=C\C(O)C(O)C(O)C(O)CO,-0.4257,0.0,1,G1,237.212,-3.9236,52.32410000000002,16.0,7.0,7.0,9.0,6.0,94.0,0.0,0.0,0.0,0.0,168.63,90.81680596194887,4.2091137290224685,248.27666252784252,1,7742,training
-B-2280,"nicotinic acid, butyl ester","InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3",DQULIMIQTCDUAN-UHFFFAOYSA-N,CCCCOC(=O)c1cccnc1,-1.8367,0.0,1,G1,179.219,2.0385,49.42750000000003,13.0,3.0,0.0,3.0,4.0,70.0,1.0,0.0,0.0,1.0,39.19,77.75082900197714,2.404796656306514,258.88707266800486,1,7742,training
-B-2281,"1,3-propanediol, monobenzoate","InChI=1S/C10H12O3/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2",BZISNWGGPWSXTK-UHFFFAOYSA-N,OCCCOC(=O)c1ccccc1,-1.2558,0.0,1,G1,180.203,1.2258,48.42730000000003,13.0,3.0,1.0,3.0,4.0,70.0,1.0,0.0,0.0,1.0,46.53,76.96047265883006,2.404796656306514,256.1321851658414,1,7742,training
-B-2283,dioxacarb,"InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)",SDKQRNRRDYRQKY-UHFFFAOYSA-N,CNC(=O)Oc1ccccc1C2OCCO2,-1.5706,0.0,1,G1,223.22799999999995,1.4502,56.17070000000003,16.0,4.0,1.0,5.0,2.0,86.0,1.0,1.0,1.0,2.0,56.790000000000006,93.30230251012324,2.1896973439825773,374.0022413900417,1,7742,training
-B-2285,4-chlorophenyl phenyl ether,InChI=1S/C12H9ClO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,PGPNJCAMHOJTEF-UHFFFAOYSA-N,Clc1ccc(Oc2ccccc2)cc1,-4.7925,0.0,1,G1,204.656,4.1323000000000025,57.96800000000003,14.0,1.0,0.0,2.0,2.0,70.0,2.0,0.0,0.0,2.0,9.23,87.90530878194956,2.155110851234288,394.4267229032693,1,7742,training
-B-2287,"benzene, 1-bromo-2-(1-methylethyl)-","InChI=1S/C9H11Br/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3",LECYCYNAEJDSIL-UHFFFAOYSA-N,CC(C)c1ccccc1Br,-4.1898,0.0,1,G1,199.09099999999995,3.5725000000000025,48.23100000000002,10.0,0.0,0.0,1.0,1.0,54.0,1.0,0.0,0.0,1.0,0.0,70.39377706832813,3.031327898581972,215.7231804794128,1,7742,training
-B-2289,"phosphinic acid, dibutyl-, ethyl ester","InChI=1S/C10H23O2P/c1-4-7-9-13(11,12-6-3)10-8-5-2/h4-10H2,1-3H3",ODVIGXMRBJCIPC-UHFFFAOYSA-N,CCCC[P](=O)(CCCC)OCC,-1.2005,0.0,1,G1,206.26599999999996,3.901200000000003,58.782500000000056,13.0,2.0,0.0,3.0,8.0,80.0,0.0,0.0,0.0,0.0,26.3,82.51354544512651,3.9208737294960496,145.0037354388838,1,7742,training
-B-2290,4-chloro-5-methyl-2-nitrophenol,"InChI=1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3",JBMGJOKJUYGIJH-UHFFFAOYSA-N,Cc1cc(O)c(cc1Cl)[N+]([O-])=O,-4.3901,0.0,1,G1,187.582,2.262220000000001,44.508200000000016,12.0,3.0,1.0,5.0,1.0,64.0,1.0,0.0,0.0,1.0,63.37,73.54682093547106,3.3258841466405986,337.66852769827057,1,7742,training
-B-2292,"acetamide, n-acetyl-n-(4-ethoxyphenyl)-","InChI=1S/C12H15NO3/c1-4-16-12-7-5-11(6-8-12)13(9(2)14)10(3)15/h5-8H,4H2,1-3H3",QGKJDERCEAREGO-UHFFFAOYSA-N,CCOc1ccc(cc1)N(C(C)=O)C(C)=O,-1.947,0.0,1,G1,221.25599999999997,1.9847,61.452000000000034,16.0,3.0,0.0,4.0,3.0,86.0,1.0,0.0,0.0,1.0,46.61,94.8174789056744,2.9416477109022083,369.7552757475153,1,7742,training
-B-2293,"phosphoric acid, dibutyl ethyl ester","InChI=1S/C10H23O4P/c1-4-7-9-13-15(11,12-6-3)14-10-8-5-2/h4-10H2,1-3H3",NAIBHQRYLPOHGG-UHFFFAOYSA-N,CCCCO[P](=O)(OCC)OCCCC,-1.8456,0.0,1,G1,238.26399999999992,3.764400000000003,60.95250000000006,15.0,4.0,0.0,5.0,10.0,92.0,0.0,0.0,0.0,0.0,44.760000000000005,92.91397642039476,3.891106890381444,170.26120178074865,1,7742,training
-B-2294,"phosphoric acid, dibutyl methyl ester","InChI=1S/C9H21O4P/c1-4-6-8-12-14(10,11-3)13-9-7-5-2/h4-9H2,1-3H3",LPRHLAXCXZTKNI-UHFFFAOYSA-N,CCCCO[P](=O)(OC)OCCCC,-1.4995,0.0,1,G1,224.23699999999997,3.3743000000000025,56.33550000000005,14.0,4.0,0.0,5.0,9.0,86.0,0.0,0.0,0.0,0.0,44.760000000000005,86.54903430599813,3.737825503323074,158.19488940668188,1,7742,training
-B-2295,5-quinolinecarboxylic acid,"InChI=1S/C10H7NO2/c12-10(13)8-3-1-5-9-7(8)4-2-6-11-9/h1-6H,(H,12,13)",RAYMXZBXQCGRGX-UHFFFAOYSA-N,OC(=O)c1cccc2ncccc12,-2.6774,0.0,1,G1,173.171,1.933,48.702300000000015,13.0,2.0,1.0,3.0,1.0,64.0,2.0,0.0,0.0,2.0,50.19,74.65341359881505,2.83097565836767,459.93632858848656,1,7742,training
-B-2296,"chloramben, methyl ester","InChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3",DTSSCQVCVYZGSI-UHFFFAOYSA-N,COC(=O)c1cc(Cl)cc(N)c1Cl,-3.2634,0.0,1,G1,220.055,2.3622,52.21390000000001,13.0,3.0,1.0,5.0,1.0,70.0,1.0,0.0,0.0,1.0,52.32,85.38277782861687,3.2784430773089346,352.2424177353703,1,7742,training
-B-2297,"2,2,3-trimethyl-3-pentanol","InChI=1S/C8H18O/c1-6-8(5,9)7(2,3)4/h9H,6H2,1-5H3",KLIHWYNSISMOMR-UHFFFAOYSA-N,CCC(C)(O)C(C)(C)C,-1.2708,0.0,1,G1,130.23099999999997,2.1935,40.369800000000005,9.0,1.0,1.0,1.0,1.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,4.144726366744759,87.23098268032226,1,7742,training
-B-2298,"butanediamide, n,n,n',n'-tetramethyl-","InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3",RCWUFNWXCIKHPC-UHFFFAOYSA-N,CN(C)C(=O)CCC(=O)N(C)C,0.5035,0.0,1,G1,172.22799999999998,-0.0569999999999999,46.62200000000003,12.0,2.0,0.0,4.0,3.0,70.0,0.0,0.0,0.0,0.0,40.620000000000005,73.13655736910007,3.6934830872423,155.8966738041484,1,7742,training
-B-2299,"propanoic acid, 3,3'-diselenobis-","InChI=1S/C6H10O4Se2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",AXJLEYVRLPNPGF-UHFFFAOYSA-N,OC(=O)CC[Se][Se]CCC(O)=O,-2.2681,0.0,1,G1,304.06200000000007,0.0958,45.627600000000015,12.0,2.0,2.0,6.0,7.0,70.0,0.0,0.0,0.0,0.0,74.6,81.58894957173035,3.0073056362946597,141.6270750562502,1,7742,training
-B-2301,"barbituric acid, 5-ipr","InChI=1S/C7H10N2O3/c1-3(2)4-5(10)8-7(12)9-6(4)11/h3-4H,1-2H3,(H2,8,9,10,11,12)",GFPIGNBQTXNNAG-UHFFFAOYSA-N,CC(C)C1C(=O)NC(=O)NC1=O,-1.4556,0.0,1,G1,170.16799999999998,-0.3754000000000001,40.0094,12.0,3.0,2.0,5.0,1.0,66.0,0.0,1.0,1.0,1.0,75.27000000000001,69.50736322802734,2.8067012713056982,227.03604339542403,1,7742,training
-B-2302,"phosphonic acid, 4-morpholinyl-, diphenyl ester","InChI=1S/C16H18NO4P/c18-22(17-11-13-19-14-12-17,20-15-7-3-1-4-8-15)21-16-9-5-2-6-10-16/h1-10H,11-14H2",YHQZCZRZUDDZTA-UHFFFAOYSA-N,O=[P](Oc1ccccc1)(Oc2ccccc2)N3CCOCC3,-2.1425,0.0,1,G1,319.2970000000002,3.5847000000000024,84.13850000000005,22.0,4.0,0.0,6.0,5.0,116.0,2.0,1.0,1.0,3.0,48.0,129.5620537804481,1.8517098369978215,583.6087701721092,1,7742,training
-B-2303,n-methyl-n-nitrosoacetamide,InChI=1S/C3H6N2O2/c1-3(6)5(2)4-7/h1-2H3,FFLFWNRFMZRFKU-UHFFFAOYSA-N,CN(N=O)C(C)=O,-0.7684,0.0,1,G1,102.093,0.1460999999999999,24.23899999999999,7.0,3.0,0.0,4.0,1.0,40.0,0.0,0.0,0.0,0.0,49.74,41.05535903133535,3.551713608029699,90.93569696954752,1,7742,training
-B-2306,"benzenamine, n-ethyl-2,4,6-trinitro-","InChI=1S/C8H8N4O6/c1-2-9-8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4,9H,2H2,1H3",JRLUWLIIVKSPPT-UHFFFAOYSA-N,CCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-3.4085,0.0,1,G1,256.174,1.843,60.5689,18.0,7.0,1.0,10.0,5.0,96.0,1.0,0.0,0.0,1.0,141.45000000000002,99.6700766993976,3.590909965755676,493.31362494430095,1,7742,training
-B-2307,"4-benzothiazolol, 2-amino-","InChI=1S/C7H6N2OS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3,10H,(H2,8,9)",PFQJPSASUCHKRO-UHFFFAOYSA-N,Nc1sc2cccc(O)c2n1,-1.9196,0.0,1,G1,166.20499999999998,1.5841,45.69720000000002,11.0,4.0,2.0,4.0,0.0,56.0,2.0,0.0,0.0,2.0,59.14,67.1072033517989,2.900358307908823,396.2399457476436,1,7742,training
-B-2309,"1,2-anthracenedicarboxylic acid, 9,10-dihydro-9,","InChI=1S/C16H8O6/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10(15(19)20)12(11)16(21)22/h1-6H,(H,19,20)(H,21,22)",QQPQYWGNVMIGAF-UHFFFAOYSA-N,OC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1C(O)=O,-2.8141,0.0,1,G1,296.23400000000004,1.8584,73.66760000000002,22.0,4.0,2.0,6.0,2.0,108.0,2.0,0.0,1.0,3.0,108.74,123.17699053418532,2.406944428876235,878.1999239914708,1,7742,training
-B-2310,"cytidine, 2',3'-dideoxy-","InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1",WREGKURFCTUGRC-POYBYMJQSA-N,NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO)O2,-0.4416,0.0,1,G1,211.22099999999995,-0.5046000000000008,53.13920000000002,15.0,6.0,2.0,6.0,2.0,82.0,1.0,1.0,1.0,2.0,90.37,86.3087417651985,2.2042997522549417,403.8341971708258,1,7742,training
-B-2312,"acetic acid, [2-methoxy-4-(1-propenyl)phenoxy]-","InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14)/p-1/b4-3+",UORQJKKOBXSGRG-ONEGZZNKSA-M,COc1cc(\C=C\C)ccc1OCC([O-])=O,-1.5826,0.0,1,G1,221.23199999999997,0.857,58.20400000000003,16.0,4.0,0.0,4.0,5.0,86.0,1.0,0.0,0.0,1.0,58.59,94.11429908494593,2.879385348205376,396.00527574751527,1,7742,training
-B-2313,azacyclotetradecan-2-one,"InChI=1S/C13H25NO/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-13/h1-12H2,(H,14,15)",OETISESXIXCPAD-UHFFFAOYSA-N,O=C1CCCCCCCCCCCCN1,-2.6260000000000003,0.0,1,G1,211.349,3.407300000000002,63.79670000000005,15.0,1.0,1.0,2.0,0.0,88.0,0.0,1.0,1.0,1.0,29.1,93.82410953071144,2.126499891372904,151.9188881091498,1,7742,training
-B-2314,"benzenemethanol, 3,4,5-trichloro-","InChI=1S/C7H5Cl3O/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2,11H,3H2",HZKGTRUEBFRMNO-UHFFFAOYSA-N,OCc1cc(Cl)c(Cl)c(Cl)c1,-3.0948,0.0,1,G1,211.475,3.139100000000001,47.39480000000002,11.0,1.0,1.0,4.0,1.0,60.0,1.0,0.0,0.0,1.0,20.23,79.50037766673461,3.2055654495767256,249.38335062299743,1,7742,training
-B-2316,8-quinazolinol,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H",LNNRQIKKDKDFRV-UHFFFAOYSA-N,Oc1cccc2cncnc12,-2.0361,0.0,1,G1,146.14899999999997,1.3353999999999997,41.20280000000002,11.0,3.0,1.0,3.0,0.0,54.0,2.0,0.0,0.0,2.0,46.010000000000005,63.34659736532121,2.9131611636048604,381.2537713475522,1,7742,training
-B-2317,butane-1-thiosulfinic acid s-butyl ester,"InChI=1S/C8H18OS2/c1-3-5-7-10-11(9)8-6-4-2/h3-8H2,1-2H3",XSHPYKKTJQSNFE-UHFFFAOYSA-N,CCCCS[S](=O)CCCC,-2.2886,0.0,1,G1,194.36499999999995,2.983500000000001,55.28340000000004,11.0,2.0,0.0,3.0,7.0,68.0,0.0,0.0,0.0,0.0,17.07,76.19117214389662,3.089479528269324,104.26518047667868,1,7742,training
-B-2318,phenylethanolamine,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",ULSIYEODSMZIPX-UHFFFAOYSA-N,NCC(O)c1ccccc1,-0.4764,0.0,1,G1,137.182,0.6787000000000001,40.45620000000002,10.0,2.0,2.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,46.25,60.2954117974989,2.746978188530898,185.70889642965705,1,7742,training
-B-2319,"2,3-dichlorobutane","InChI=1S/C4H8Cl2/c1-3(5)4(2)6/h3-4H,1-2H3",RMISVOPUIFJTEO-UHFFFAOYSA-N,CC(Cl)C(C)Cl,-2.3541,0.1729500000000001,2,G3,127.014,2.2410000000000005,30.62999999999999,6.0,0.0,0.0,2.0,1.0,38.0,0.0,0.0,0.0,0.0,0.0,48.440609824782726,2.993497243478473,26.52932501298081,1,7742,training
-B-2320,"2-furancarboxamide, n-hydroxy-n-phenyl-","InChI=1S/C11H9NO3/c13-11(10-7-4-8-15-10)12(14)9-5-2-1-3-6-9/h1-8,14H",CCTHSALYFOIKCZ-UHFFFAOYSA-N,ON(C(=O)c1occc1)c2ccccc2,-3.194,0.0,1,G1,203.197,2.3156000000000008,53.74600000000002,15.0,3.0,1.0,4.0,2.0,76.0,2.0,0.0,0.0,2.0,53.68,86.31739672595558,2.225751036764712,436.1212981031805,1,7742,training
-B-2322,sulfuric acid,"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",QAOWNCQODCNURD-UHFFFAOYSA-N,O[S](O)(=O)=O,1.0084,0.0,1,G1,98.07899999999998,-0.6527999999999998,14.1774,5.0,2.0,2.0,5.0,0.0,32.0,0.0,0.0,0.0,0.0,74.6,29.0061825517276,4.062942298971397,86.81635834269238,1,7742,training
-B-2323,"nicotinic acid, propyl ester","InChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3",CLAOCVVWIKGTOP-UHFFFAOYSA-N,CCCOC(=O)c1cccnc1,-1.2403,0.0,1,G1,165.19199999999998,1.6484,44.81050000000003,12.0,3.0,0.0,3.0,3.0,64.0,1.0,0.0,0.0,1.0,39.19,71.38588688758054,2.539556056342092,245.96526492984668,1,7742,training
-B-2324,ronidazole,"InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)",PQFRTXSWDXZRRS-UHFFFAOYSA-N,Cn1c(COC(N)=O)ncc1[N+]([O-])=O,-1.8433,0.0,1,G1,200.154,-0.0763999999999999,44.23480000000001,14.0,6.0,1.0,8.0,3.0,76.0,1.0,0.0,0.0,1.0,113.28,78.43294310030609,2.793063252345449,371.9084510035849,1,7742,training
-B-2325,"dl-norleucine, n-acetyl-","InChI=1S/C8H15NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)",JDMCEGLQFSOMQH-UHFFFAOYSA-N,CCCCC(NC(C)=O)C(O)=O,-0.6823,0.169,2,G3,173.212,0.7659,44.76550000000001,12.0,2.0,2.0,4.0,5.0,70.0,0.0,0.0,0.0,0.0,66.4,71.9609859644974,3.86542455318872,167.68590801734663,1,7742,training
-B-2327,crotoxyphos,"InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+",XXXSILNSXNPGKG-ZHACJKMWSA-N,CO[P](=O)(OC)OC(/C)=C/C(=O)OC(C)c1ccccc1,-2.4973,0.0,1,G1,314.274,3.6121000000000025,77.41550000000004,21.0,6.0,0.0,7.0,7.0,116.0,1.0,0.0,0.0,1.0,71.06,123.82665069503196,2.636640599406943,531.6550310610564,1,7742,training
-B-2328,"1-naphthalenecarboxylic acid, 2-chloro-","InChI=1S/C11H7ClO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-6H,(H,13,14)",HUNGHFUNVZTRKO-UHFFFAOYSA-N,OC(=O)c1c(Cl)ccc2ccccc12,-2.3152,0.0,1,G1,206.628,3.1914000000000007,55.91730000000002,14.0,1.0,1.0,3.0,1.0,70.0,2.0,0.0,0.0,2.0,37.3,85.73703184475023,2.8951601769882984,505.61373284730047,1,7742,training
-B-2329,pretilchlor,"InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3",YLPGTOIOYRQOHV-UHFFFAOYSA-N,CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC,-3.795,0.0,1,G1,311.85300000000007,3.8098000000000023,89.38100000000006,21.0,2.0,0.0,4.0,9.0,118.0,1.0,0.0,0.0,1.0,29.54,132.78393360449536,3.0405929299275014,426.1662903460974,1,7742,training
-B-2332,copper sulfate pentahydrate,"InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2",JZCCFEFSEZPSOG-UHFFFAOYSA-L,O.O.O.O.O.[Cu++].[O-][S]([O-])(=O)=O,-0.8922,0.0,1,G1,249.684,-5.463999999999998,28.5436,11.0,4.0,0.0,11.0,0.0,81.0,0.0,0.0,0.0,0.0,237.76,73.00556996602025,-5.333333296666667e-09,92.73114066028502,1,7742,training
-B-2337,mevinphos,"InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+",GEPDYQSQVLXLEU-AATRIKPKSA-N,COC(=O)\C=C(/C)O[P](=O)(OC)OC,0.4276,0.11095,2,G3,224.149,1.4807,48.48250000000003,14.0,6.0,0.0,7.0,5.0,82.0,0.0,0.0,0.0,0.0,71.06,82.40461437457131,4.44286476234683,263.35358508530214,1,7742,training
-B-2338,"1,1,1-trichloropropane","InChI=1S/C3H5Cl3/c1-2-3(4,5)6/h2H2,1H3",AVGQTJUPLKNPQP-UHFFFAOYSA-N,CCC(Cl)(Cl)Cl,-1.8898,0.0,1,G1,147.43200000000002,2.7666000000000013,30.580999999999992,6.0,0.0,0.0,3.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,52.37893393726779,3.168489872670569,35.79319390447952,1,7742,training
-B-2340,demeton,"InChI=1S/2C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3;1-4-9-12(13,10-5-2)11-7-8-14-6-3/h2*4-8H2,1-3H3",FAXIJTUDSBIMHY-UHFFFAOYSA-N,CCO[P](=O)(OCC)SCCSCC.CCO[P](=S)(OCC)OCCSCC,-3.9351,0.0,1,G1,516.6900000000003,6.707400000000007,132.8035,28.0,10.0,0.0,12.0,18.0,172.0,0.0,0.0,0.0,0.0,63.22000000000001,189.74772326361733,0.0,373.9386538349985,1,7742,training
-B-2341,bufencarb,"InChI=1S/2C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3;1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15);6-10H,4-5H2,1-3H3,(H,14,15)",MYTVVMGUDBRCDJ-UHFFFAOYSA-N,CCCC(C)c1cccc(OC(=O)NC)c1.CCC(CC)c2cccc(OC(=O)NC)c2,-3.947,0.0,1,G1,442.6000000000002,6.616800000000007,129.69740000000004,32.0,4.0,2.0,6.0,8.0,176.0,2.0,0.0,0.0,2.0,76.66,192.25337710696013,3.19999990366667e-07,834.0815201360575,1,7742,training
-B-2342,"ethanol, 2-(octyloxy)-","InChI=1S/C10H22O2/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3",ZQCIMPBZCZUDJM-UHFFFAOYSA-N,CCCCCCCCOCCO,-2.125,0.0,1,G1,174.284,2.355800000000001,51.28080000000004,12.0,2.0,1.0,2.0,9.0,74.0,0.0,0.0,0.0,0.0,29.46,75.93150903910191,2.72724281291869,64.2388309575275,1,7742,training
-B-2343,"butanenitrile, 2-hydroxy-3-methyl-, (r)-","InChI=1S/C5H9NO/c1-4(2)5(7)3-6/h4-5,7H,1-2H3/t5-/m0/s1",YRBPUNHOIVAUFA-YFKPBYRVSA-N,CC(C)[C@@H](O)C#N,0.3048,0.0,1,G1,99.133,0.52688,26.457799999999988,7.0,2.0,1.0,2.0,1.0,40.0,0.0,0.0,0.0,0.0,44.02,43.38583291908071,3.3987552213705525,82.57116899294724,1,7742,training
-B-2344,"1-butanol, 2-ethyl-, acetate","InChI=1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3",HQLKZWRSOHTERR-UHFFFAOYSA-N,CCC(CC)COC(C)=O,-1.3528,0.0,1,G1,144.21399999999997,1.9857,40.705000000000005,10.0,2.0,0.0,2.0,4.0,60.0,0.0,0.0,0.0,0.0,26.3,62.56891315815644,3.344594220914084,95.43071362054202,1,7742,training
-B-2346,"1,3-dichloropropene (trans)","InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+",UOORRWUZONOOLO-OWOJBTEDSA-N,ClC/C=C/Cl,-1.598,0.0,1,G1,110.971,1.9777,25.712999999999997,5.0,0.0,0.0,2.0,1.0,30.0,0.0,0.0,0.0,0.0,0.0,41.386064678201855,2.622415807990217,31.87430298092722,1,7742,training
-B-2348,"butanedioic acid, 2,2-diphenyl-","InChI=1S/C16H14O4/c17-14(18)11-16(15(19)20,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,19,20)",LVVXLDUCGFTWHJ-UHFFFAOYSA-N,OC(=O)CC(C(O)=O)(c1ccccc1)c2ccccc2,-2.4318,0.0,1,G1,270.28400000000005,2.532000000000001,73.55260000000004,20.0,2.0,2.0,4.0,5.0,102.0,2.0,0.0,0.0,2.0,74.6,115.859777487627,2.6941470772307023,565.388703354149,1,7742,training
-B-2349,"2,2-dibromo-2-cyanoacetamide","InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)",UUIVKBHZENILKB-UHFFFAOYSA-N,NC(=O)C(Br)(Br)C#N,-1.2075,0.0,1,G1,241.87,0.48138,35.392399999999995,8.0,2.0,1.0,5.0,1.0,44.0,0.0,0.0,0.0,0.0,66.88,63.09822294643068,4.193609558837734,147.85263754543286,1,7742,training
-B-2350,glyburide,"InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)",ZNNLBTZKUZBEKO-UHFFFAOYSA-N,COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3,-5.0917,0.0,1,G1,494.0130000000003,3.641700000000002,126.20940000000006,33.0,5.0,3.0,10.0,8.0,178.0,2.0,1.0,1.0,3.0,113.6,198.64724753010975,1.513273099027308,1083.7757537405705,1,7742,training
-B-2351,methamidophos,"InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)",NNKVPIKMPCQWCG-UHFFFAOYSA-N,CO[P](N)(=O)SC,0.8504,0.0,1,G1,141.132,1.0626,32.317899999999995,7.0,3.0,1.0,5.0,2.0,44.0,0.0,0.0,0.0,0.0,52.32,46.86180325120816,3.605378627989909,87.69058447171099,1,7742,training
-B-2353,n-isobutylmorpholine,"InChI=1S/C8H17NO/c1-8(2)7-9-3-5-10-6-4-9/h8H,3-7H2,1-2H3",QKVSMSABRNCNRS-UHFFFAOYSA-N,CC(C)CN1CCOCC1,-0.7089,0.0,1,G1,143.22999999999996,0.9746,42.09700000000001,10.0,2.0,0.0,2.0,2.0,60.0,0.0,1.0,1.0,1.0,12.47,63.16139357478681,2.1312821385375686,87.25838096618139,1,7742,training
-B-2354,"l-tyrosine, n-acetyl-3,5-dibromo-","InChI=1S/C11H11Br2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1",FNGNLZLLBCYMOG-VIFPVBQESA-N,CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O,-2.1830000000000003,0.0,1,G1,381.02,2.049,72.4513,18.0,3.0,3.0,7.0,4.0,98.0,1.0,0.0,0.0,1.0,86.63,120.45258279085031,2.9383045162851213,466.9267111313546,1,7742,training
-B-2355,6-quinolinecarboxylic acid,"InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)",VXGYRCVTBHVXMZ-UHFFFAOYSA-N,OC(=O)c1ccc2ncccc2c1,-0.0456,0.0,1,G1,173.171,1.933,48.70230000000002,13.0,2.0,1.0,3.0,1.0,64.0,2.0,0.0,0.0,2.0,50.19,74.65341359881506,2.6860346638769905,465.18632858848656,1,7742,training
-B-2356,"3-pyridinecarboxamide, n-cyclohexyl-","InChI=1S/C12H16N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H,14,15)",VQRIASKDLZXYTO-UHFFFAOYSA-N,O=C(NC1CCCCC1)c2cccnc2,-2.319,0.0,1,G1,204.27300000000005,2.1441,58.57620000000004,15.0,2.0,1.0,3.0,2.0,80.0,1.0,1.0,1.0,2.0,41.99,89.91119903134232,1.9148932076135212,317.65382107814764,1,7742,training
-B-2358,"benzenamine, 2-bromo-5-nitro-","InChI=1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2",BAAUCXCLMDAZEL-UHFFFAOYSA-N,Nc1cc(ccc1Br)[N+]([O-])=O,-3.5583,0.0,1,G1,217.022,1.9395,45.2088,11.0,3.0,1.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,69.16,71.29181714465084,3.1515496683060507,300.6337992264624,1,7742,training
-B-2359,"3-octyloxy-propane-1,2-diol","InChI=1S/C11H24O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3",GUPXYSSGJWIURR-UHFFFAOYSA-N,CCCCCCCCOCC(O)CO,-1.9208,0.0,1,G1,204.31,1.7167,57.28760000000005,14.0,3.0,2.0,3.0,10.0,86.0,0.0,0.0,0.0,0.0,49.69,87.09068490569454,2.916821983653843,106.70576627330112,1,7742,training
-B-2360,mcpb-ethyl,"InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3",XNKARWLGLZGMGX-UHFFFAOYSA-N,CCOC(=O)CCCOc1ccc(Cl)cc1C,-4.4095,0.0,1,G1,256.729,3.3705200000000017,67.55100000000004,17.0,3.0,0.0,4.0,6.0,94.0,1.0,0.0,0.0,1.0,35.53,106.67787670621242,2.287026248481329,376.9273661561467,1,7742,training
-B-2362,bromperidol,"InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",RKLNONIVDFXQRX-UHFFFAOYSA-N,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3,-3.6693,0.0,1,G1,420.32200000000006,4.534700000000004,103.67730000000005,26.0,3.0,1.0,5.0,6.0,138.0,2.0,1.0,1.0,3.0,40.54,161.515817732612,1.4445792101332058,737.6113236938788,1,7742,training
-B-2363,"phenol, 2,3,4,6-tetrachloro-5-methyl-","InChI=1S/C7H4Cl4O/c1-2-3(8)5(10)6(11)7(12)4(2)9/h12H,1H3",ZGWPUIZMCCUZOK-UHFFFAOYSA-N,Cc1c(Cl)c(O)c(Cl)c(Cl)c1Cl,-4.6021,0.0,1,G1,245.92,4.314220000000001,52.88380000000001,12.0,1.0,1.0,5.0,0.0,66.0,1.0,0.0,0.0,1.0,20.23,89.80364389361625,3.603567451474548,229.6711557967681,1,7742,training
-B-2364,"phosphoric acid, ethyl dimethyl ester","InChI=1S/C4H11O4P/c1-4-8-9(5,6-2)7-3/h4H2,1-3H3",JQVXMIPNQMYRPE-UHFFFAOYSA-N,CCO[P](=O)(OC)OC,0.5112,0.0,1,G1,154.10199999999998,1.4238,33.25049999999999,9.0,4.0,0.0,5.0,4.0,56.0,0.0,0.0,0.0,0.0,44.760000000000005,54.72432373401511,3.780661921830192,105.13526283059372,1,7742,training
-B-2365,terbufos sulfoxide,"InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3",KKOYBOFPUBHPFO-UHFFFAOYSA-N,CCO[P](=S)(OCC)SC[S](=O)C(C)(C)C,-2.4421,0.0,1,G1,304.4390000000001,3.5218000000000025,77.89040000000004,16.0,5.0,0.0,7.0,7.0,98.0,0.0,0.0,0.0,0.0,35.53,110.42508509916156,4.334183853266545,265.6630006135911,1,7742,training
-B-2366,nitrothal-isopropyl,"InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3",VJAWBEFMCIINFU-UHFFFAOYSA-N,CC(C)OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)OC(C)C,-5.0389,0.42055,2,G3,295.291,2.725200000000001,74.19940000000003,21.0,6.0,0.0,7.0,5.0,114.0,1.0,0.0,0.0,1.0,95.74,121.5540504162709,3.2022208266076486,524.3327019069317,1,7742,training
-B-2369,ethephon,"InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)",UDPGUMQDCGORJQ-UHFFFAOYSA-N,O[P](O)(=O)CCCl,0.8401,0.0,1,G1,144.494,0.4029,27.6311,7.0,1.0,2.0,5.0,2.0,44.0,0.0,0.0,0.0,0.0,57.53,46.45886728984771,3.364698959665056,86.93569696954751,1,7742,training
-B-2371,disperse blue 79,"InChI=1S/C24H27BrN6O10/c1-5-39-23-13-19(27-28-20-10-17(30(35)36)11-22(24(20)25)31(37)38)18(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)",KOAZOWWCVCWYMN-UHFFFAOYSA-N,CCOc1cc(N=Nc2cc(cc(c2Br)[N+]([O-])=O)[N+]([O-])=O)c(NC(C)=O)cc1N(CCOC(C)=O)CCOC(C)=O,-8.8336,0.0,1,G1,639.4160000000002,4.970600000000005,149.0204999999998,41.0,13.0,1.0,17.0,14.0,220.0,2.0,0.0,0.0,2.0,205.17,241.6229774359137,2.651123021465533,1346.9254903079543,1,7742,training
-B-2372,landrin,"InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)",NYOKZHDTNBDPOB-UHFFFAOYSA-N,CNC(=O)Oc1cc(C)cc(C)c1C,-1.9851,0.0,1,G1,193.246,2.3300600000000005,55.73670000000003,14.0,2.0,1.0,3.0,1.0,76.0,1.0,0.0,0.0,1.0,38.33,84.08104320463868,3.017829316638997,358.5503185287033,1,7742,training
-B-2373,propagermanium,"InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)",XEABSBMNTNXEJM-UHFFFAOYSA-N,OC(=O)CC[Ge](=O)O[Ge](=O)CCC(O)=O,-1.4932,0.0,1,G1,339.3590000000001,-0.2102000000000004,48.085600000000014,15.0,5.0,2.0,9.0,8.0,84.0,0.0,0.0,0.0,0.0,117.97,94.74514710375152,3.714685560910676,259.2049971927968,1,7742,training
-B-2375,"o1,o3-diisopropyl-glycerol","InChI=1S/C9H20O3/c1-7(2)11-5-9(10)6-12-8(3)4/h7-10H,5-6H2,1-4H3",AJJGRBMYVRSEES-UHFFFAOYSA-N,CC(C)OCC(O)COC(C)C,0.0549,0.0,1,G1,176.256,1.1972999999999998,48.18280000000002,12.0,3.0,1.0,3.0,6.0,74.0,0.0,0.0,0.0,0.0,38.69,74.68011215421217,3.271703945882744,89.94677016517798,1,7742,training
-B-2376,"benzoic acid, 5-acetyl-2-hydroxy-","InChI=1S/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)/p-1",NZRDKNBIPVLNHA-UHFFFAOYSA-M,CC(=O)c1ccc(O)c(c1)C([O-])=O,-2.2304,0.0,1,G1,179.15099999999995,-0.0417,42.441800000000015,13.0,4.0,1.0,4.0,2.0,68.0,1.0,0.0,0.0,1.0,77.43,74.43774116716635,3.267052212361691,367.877493015742,1,7742,training
-B-2377,"propane, 1,2,2,3-tetrachloro-","InChI=1S/C3H4Cl4/c4-1-3(6,7)2-5/h1-2H2",UDPHJTAYHSSOQB-UHFFFAOYSA-N,ClCC(Cl)(Cl)CCl,-2.5785,0.0,1,G1,181.877,2.637900000000001,35.87700000000001,7.0,0.0,0.0,4.0,2.0,44.0,0.0,0.0,0.0,0.0,0.0,62.68220016414946,3.360435142696057,44.89659695223976,1,7742,training
-B-2379,"1,4-benzenedicarboxamide, n,n,n',n'-tetramethyl-","InChI=1S/C12H16N2O2/c1-13(2)11(15)9-5-7-10(8-6-9)12(16)14(3)4/h5-8H,1-4H3",MKIKJJUYURBXJT-UHFFFAOYSA-N,CN(C)C(=O)c1ccc(cc1)C(=O)N(C)C,0.2656,0.0,1,G1,220.272,1.0902,62.47700000000003,16.0,2.0,0.0,4.0,2.0,86.0,1.0,0.0,0.0,1.0,40.620000000000005,95.46376734637089,2.915649014726069,354.9847167860316,1,7742,training
-B-2380,"3-pyridinecarboxamide, n-2-pyridinyl-","InChI=1S/C11H9N3O/c15-11(9-4-3-6-12-8-9)14-10-5-1-2-7-13-10/h1-8H,(H,13,14,15)",QZNPXKRALPFXPR-UHFFFAOYSA-N,O=C(Nc1ccccn1)c2cccnc2,-2.9771,0.0,1,G1,199.213,1.7289,56.42720000000002,15.0,3.0,1.0,4.0,2.0,74.0,2.0,0.0,0.0,2.0,54.88,87.00411968550242,2.1164219931177755,441.9049176864489,1,7742,training
-B-2382,bromofenoxim,"InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,16H",VTQWKUZUPOTXEH-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(ONC=C2C=C(Br)C(=O)C(=C2)Br)c(c1)[N+]([O-])=O,-6.6637,0.0,1,G1,461.02200000000016,3.4106000000000014,90.6245,24.0,7.0,1.0,11.0,5.0,124.0,1.0,0.0,1.0,2.0,124.61,150.7313723391102,2.1800888942639345,806.9959791790519,1,7742,training
-B-2383,"o-ethyl s,s-dipropyl phosphorodithioate","InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3",VJYFKVYYMZPMAB-UHFFFAOYSA-N,CCCS[P](=O)(OCC)SCCC,-2.5094,0.0,1,G1,242.34599999999995,4.417400000000004,64.73050000000003,13.0,4.0,0.0,5.0,8.0,80.0,0.0,0.0,0.0,0.0,26.3,89.52705051330081,3.9208737294960496,152.2230163877574,1,7742,training
-B-2384,"8h-purin-8-one, 1,7-dihydro-","InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",YPDSIEMYVQERLJ-UHFFFAOYSA-N,O=C1Nc2cncnc2N1,-1.5141,0.0,1,G1,136.114,-0.3538,34.5094,10.0,3.0,2.0,5.0,0.0,50.0,2.0,0.0,0.0,2.0,74.43,55.14269411512978,3.007619546803024,364.9401973912069,1,7742,training
-B-2385,n-nitrososarcosine,"InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)",HJMPSKKJHVWPBK-UHFFFAOYSA-N,CN(CC(O)=O)N=O,0.9278,0.0,1,G1,118.09199999999998,-0.3157999999999999,26.060799999999997,8.0,3.0,1.0,5.0,3.0,46.0,0.0,0.0,0.0,0.0,69.97,45.84959278353137,3.3784163699764536,102.70165766734146,1,7742,training
-B-2386,"imidodicarbonimidic diamide, n-1-naphthalenyl-","InChI=1S/C12H13N5/c13-11(14)17-12(15)16-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H6,13,14,15,16,17)",UUBZPMKBMHXGNE-UHFFFAOYSA-N,NC(=N)NC(=N)Nc1cccc2ccccc12,-2.3151,0.0,1,G1,227.271,1.6695400000000002,70.34720000000002,17.0,2.0,5.0,5.0,1.0,86.0,2.0,0.0,0.0,2.0,97.78,98.6532689427838,2.2969488708213017,570.6226259828321,1,7742,training
-B-2387,kitazine,"InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3",XFMJUIKWKVJNDY-UHFFFAOYSA-N,CCO[P](=O)(OCC)SCc1ccccc1,-2.4155,0.0,1,G1,260.295,4.100900000000003,68.59550000000004,16.0,4.0,0.0,5.0,7.0,90.0,1.0,0.0,0.0,1.0,35.53,100.8178392153254,2.532491116196993,332.3427285988528,1,7742,training
-B-2388,procion blue mx-r,"InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31)",RTLULCVBFCRQKI-UHFFFAOYSA-N,Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Cl)n3)c2)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c14)[S](O)(=O)=O,0.1956,0.0,1,G1,637.4390000000003,3.5166000000000013,146.64499999999998,41.0,12.0,5.0,18.0,6.0,210.0,4.0,0.0,1.0,5.0,231.63,240.6121464939536,1.693007776680374,2018.0325532761688,1,7742,training
-B-2390,"1-butanamine, n-ethyl-","InChI=1S/C6H15N/c1-3-5-6-7-4-2/h7H,3-6H2,1-2H3",QHCCDDQKNUYGNC-UHFFFAOYSA-N,CCCCNCC,-0.4405,0.0072110591499999,2,G3,101.19299999999998,1.396,33.45169999999999,7.0,1.0,1.0,1.0,4.0,44.0,0.0,0.0,0.0,0.0,12.03,46.11382378342063,2.447472887876344,23.36099039894992,1,7742,training
-B-2391,"2,4(1h,3h)-pteridinedione, 1,3-dimethyl-","InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3",LMXZVISHHDYBFW-UHFFFAOYSA-N,CN1C(=O)N(C)c2nccnc2C1=O,-1.4598,0.0,1,G1,192.178,-0.9728000000000006,50.02000000000001,14.0,6.0,0.0,6.0,0.0,72.0,2.0,0.0,0.0,2.0,69.78,78.46453097708962,3.190149417965173,610.7478807861488,1,7742,training
-B-2392,"7-nitro-2,2-dimethyl-2,3-dihydrobenzofuran","InChI=1S/C10H11NO3/c1-10(2)6-7-4-3-5-8(11(12)13)9(7)14-10/h3-5H,6H2,1-2H3",ZQZNLPNVEXRNNG-UHFFFAOYSA-N,CC1(C)Cc2cccc(c2O1)[N+]([O-])=O,-3.2068,0.0,1,G1,193.202,2.3083,51.50740000000002,14.0,3.0,0.0,4.0,1.0,74.0,1.0,0.0,1.0,2.0,52.37,81.65186137556084,2.516201296090062,398.3536262139385,1,7742,training
-B-2394,"l-cysteine, n-acetyl-s-(3,4-dichlorophenyl)-","InChI=1S/C11H11Cl2NO3S/c1-6(15)14-10(11(16)17)5-18-7-2-3-8(12)9(13)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1",JYWAYDDGOPHFIS-JTQLQIEISA-N,CC(=O)N[C@@H](CSc1ccc(Cl)c(Cl)c1)C(O)=O,-2.8868,0.0,1,G1,308.18600000000004,2.6748000000000003,72.42650000000003,18.0,3.0,2.0,7.0,5.0,98.0,1.0,0.0,0.0,1.0,66.4,118.65289630650015,2.6351654961459827,467.6015890889479,1,7742,training
-B-2395,pyrazophos,"InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3",JOOMJVFZQRQWKR-UHFFFAOYSA-N,CCOC(=O)c1cn2nc(O[P](=S)(OCC)OCC)cc2nc1C,-4.9489,0.0,1,G1,373.37100000000015,2.890720000000001,91.84550000000004,24.0,9.0,0.0,10.0,8.0,132.0,2.0,0.0,0.0,2.0,84.18,144.8724810814642,2.337540929930071,769.1008406492177,1,7742,training
-B-2397,guazatine free base,"InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)",RONFGUROBZGJKP-UHFFFAOYSA-N,NC(N)=NCCCCCCCCNCCCCCCCCN=C(N)N,0.3322,0.0,1,G1,355.5750000000001,1.8040000000000005,109.62730000000003,25.0,3.0,5.0,7.0,18.0,148.0,0.0,0.0,0.0,0.0,140.83,153.64333691595107,3.0497863979560718,302.3162821416612,1,7742,training
-B-2398,2-diethylamino-4-ethylamino-6-methoxy-s-triazi*,"InChI=1S/C10H19N5O/c1-5-11-8-12-9(15(6-2)7-3)14-10(13-8)16-4/h5-7H2,1-4H3,(H,11,12,13,14)",MVILCVSEDHFDSS-UHFFFAOYSA-N,CCNc1nc(OC)nc(n1)N(CC)CC,-2.9987,0.0,1,G1,225.296,1.1581999999999997,64.10370000000003,16.0,6.0,1.0,6.0,6.0,90.0,1.0,0.0,0.0,1.0,63.17000000000001,96.06818294643104,3.018729984583947,326.9854695248083,1,7742,training
-B-2399,"propanoic acid, 2-hydroxy-, 2-butoxy-1-methyl-2-","InChI=1S/C10H18O5/c1-4-5-6-14-10(13)8(3)15-9(12)7(2)11/h7-8,11H,4-6H2,1-3H3",QRCKUXOGGLKXGH-UHFFFAOYSA-N,CCCCOC(=O)C(C)OC(=O)C(C)O,-1.3752,0.0,1,G1,218.249,0.6421999999999999,53.10180000000004,15.0,5.0,1.0,5.0,6.0,88.0,0.0,0.0,0.0,0.0,72.83,89.36809846869632,3.832310124937041,211.85828748943996,1,7742,training
-B-2400,"urea, n,n''-methylenebis-","InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)",KQVLODRFGIKJHZ-UHFFFAOYSA-N,NC(=O)NCNC(N)=O,-0.6525,0.0,1,G1,132.12300000000002,-1.7195,30.305200000000006,9.0,2.0,4.0,6.0,2.0,52.0,0.0,0.0,0.0,0.0,110.24,51.57168521795181,3.1028259423155773,108.9811553790729,1,7742,training
-B-2401,1-amino-2-butanol,"InChI=1S/C4H11NO/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3",KODLUXHSIZOKTG-UHFFFAOYSA-N,CCC(O)CN,1.0499,0.0,1,G1,89.13800000000002,-0.2839999999999999,25.3522,6.0,2.0,2.0,2.0,2.0,38.0,0.0,0.0,0.0,0.0,46.25,37.968201820228096,2.7541847860376616,26.72905595320056,1,7742,training
-B-2402,dechlorane plus,"InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2",UGQQAJOWXNCOPY-UHFFFAOYSA-N,ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C5(Cl)C(=C(Cl)C4(Cl)C5(Cl)Cl)Cl,-13.1719,0.0,1,G1,653.73,9.716199999999992,133.10199999999992,30.0,0.0,0.0,12.0,0.0,168.0,0.0,3.0,5.0,5.0,0.0,234.17409986313731,1.6192923604968332,782.1276159467249,1,7742,training
-B-2403,quinalphos,"InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3",JYQUHIFYBATCCY-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1cnc2ccccc2n1,-4.1322,0.0,1,G1,298.30400000000003,3.3061000000000016,77.70300000000003,19.0,6.0,0.0,7.0,6.0,102.0,2.0,0.0,0.0,2.0,53.47,116.73269586244524,2.258211706768993,598.2991189533659,1,7742,training
-B-2404,isonicotinic acid n-oxide,"InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)",QCWTWMJMLSKQCJ-UHFFFAOYSA-N,OC(=O)c1cc[n+]([O-])cc1,-1.102,0.0,1,G1,139.11,0.0182000000000001,32.3613,10.0,2.0,1.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,64.24,56.92999280534918,3.003400684579818,241.67477087439335,1,7742,training
-B-2405,"piperidine, 3-propyl-,","InChI=1S/C8H17N/c1-2-4-8-5-3-6-9-7-8/h8-9H,2-7H2,1H3",CRZUKKNUMNKBFJ-UHFFFAOYSA-N,CCCC1CCCNC1,-1.011,0.0,1,G1,127.231,1.7860999999999998,40.50170000000001,9.0,1.0,1.0,1.0,2.0,54.0,0.0,1.0,1.0,1.0,12.03,57.83787685868462,2.077860755461056,62.2129994085646,1,7742,training
-B-2406,"2-propanol, 1-chloro-, phosphate (3:1)","InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3",KVMPUXDNESXNOH-UHFFFAOYSA-N,CC(CCl)O[P](=O)(OC(C)CCl)OC(C)CCl,-2.4361,0.0721392147024194,3,G5,327.572,4.026200000000004,71.40750000000004,17.0,4.0,0.0,8.0,9.0,104.0,0.0,0.0,0.0,0.0,44.760000000000005,117.45883298664312,4.616720085277338,216.35636525754,1,7742,training
-B-2412,sec-butylamine,"InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3",BHRZNVHARXXAHW-UHFFFAOYSA-N,CCC(C)N,0.1851,0.0,1,G1,73.13900000000001,0.7436,23.9404,5.0,1.0,1.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,26.02,33.17396806803209,2.5395388613593908,17.609640474436812,1,7742,training
-B-2413,4-bromo-trans-crotonic acid,"InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+",DOTGZROJTAUYFQ-OWOJBTEDSA-N,OC(=O)\C=C\CBr,-0.7403,0.0,1,G1,164.986,1.0221,30.569799999999997,7.0,1.0,1.0,3.0,2.0,40.0,0.0,0.0,0.0,0.0,37.3,49.96777779671625,3.2641672832723474,87.69058447171099,1,7742,training
-B-2414,metiazinic acid,"InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)",LMINNBXUMGNKMM-UHFFFAOYSA-N,CN1c2ccccc2Sc3ccc(CC(O)=O)cc13,-3.9422,0.0,1,G1,271.34099999999995,3.5462000000000016,76.40980000000003,19.0,3.0,1.0,4.0,2.0,96.0,2.0,0.0,1.0,3.0,40.54,115.41619206303,2.0348525080658,654.3438758768984,1,7742,training
-B-2415,"barbituric acid, 5,5-di-2-butenyl-","InChI=1S/C12H16N2O3/c1-3-5-7-12(8-6-4-2)9(15)13-11(17)14-10(12)16/h3-6H,7-8H2,1-2H3,(H2,13,14,15,16,17)/b5-3+,6-4+",OJXLDQJJHBLYOT-GGWOSOGESA-N,C/C=C/CC1(C\C=C\C)C(=O)NC(=O)NC1=O,-2.1973,0.0,1,G1,236.271,1.2712,62.97640000000003,17.0,3.0,2.0,5.0,4.0,92.0,0.0,1.0,1.0,1.0,75.27000000000001,99.9528677356419,3.050113512475137,360.55492181215095,1,7742,training
-B-2418,"4-pteridinamine, n,n-dimethyl-","InChI=1S/C8H9N5/c1-13(2)8-6-7(11-5-12-8)10-4-3-9-6/h3-5H,1-2H3",KXQWQYBKUMVBIB-UHFFFAOYSA-N,CN(C)c1ncnc2nccnc12,-1.0216,0.0,1,G1,175.19500000000002,0.4857999999999999,49.45500000000003,13.0,5.0,0.0,5.0,1.0,66.0,2.0,0.0,0.0,2.0,54.8,75.48137747401479,2.756733762067337,420.30882955700895,1,7742,training
-B-2419,"propanoic acid, 3-ethoxy-, methyl ester","InChI=1S/C6H12O3/c1-3-9-5-4-6(7)8-2/h3-5H2,1-2H3",HSDFKDZBJMDHFF-UHFFFAOYSA-N,CCOCCC(=O)OC,-0.0719,0.0,1,G1,132.159,0.5860000000000001,33.12599999999999,9.0,3.0,0.0,3.0,4.0,54.0,0.0,0.0,0.0,0.0,35.53,54.952574158870114,2.9730624080867365,80.37215811651096,1,7742,training
-B-2420,"propanoic acid, 3-ethoxy-, butyl ester","InChI=1S/C9H18O3/c1-3-5-7-12-9(10)6-8-11-4-2/h3-8H2,1-2H3",MVWVAXBILFBQIZ-UHFFFAOYSA-N,CCCCOC(=O)CCOCC,-1.6391,0.0,1,G1,174.23999999999995,1.7563,46.977000000000025,12.0,3.0,0.0,3.0,7.0,72.0,0.0,0.0,0.0,0.0,35.53,74.04740050205993,3.1032830489797623,100.3412753111225,1,7742,training
-B-2421,"propionic acid, 3-ethoxy-, pentyl ester","InChI=1S/C10H20O3/c1-3-5-6-8-13-10(11)7-9-12-4-2/h3-9H2,1-2H3",LECMFIIQEQTPNP-UHFFFAOYSA-N,CCCCCOC(=O)CCOCC,-2.1956,0.0,1,G1,188.26699999999997,2.1464,51.59400000000004,13.0,3.0,0.0,3.0,8.0,78.0,0.0,0.0,0.0,0.0,35.53,80.41234261645653,3.105082536306579,123.33826575305268,1,7742,training
-B-2422,"propionic acid, 3-ethoxy-, hexyl ester","InChI=1S/C11H22O3/c1-3-5-6-7-9-14-11(12)8-10-13-4-2/h3-10H2,1-2H3",ZASWBHFDPXLANO-UHFFFAOYSA-N,CCCCCCOC(=O)CCOCC,-2.8289,0.0,1,G1,202.29399999999995,2.536500000000001,56.21100000000005,14.0,3.0,0.0,3.0,9.0,84.0,0.0,0.0,0.0,0.0,35.53,86.77728473085314,3.1012237818066595,134.49433360163272,1,7742,training
-B-2423,"propionic acid, 3-propoxy-, methyl ester","InChI=1S/C7H14O3/c1-3-5-10-6-4-7(8)9-2/h3-6H2,1-2H3",DMHHINXESLPPMV-UHFFFAOYSA-N,CCCOCCC(=O)OC,-0.6334,0.0,1,G1,146.18599999999998,0.9761,37.743,10.0,3.0,0.0,3.0,5.0,60.0,0.0,0.0,0.0,0.0,35.53,61.317516273266726,2.9617756061821483,90.85200900961468,1,7742,training
-B-2424,"propanoic acid, 3-propoxy-, propyl ester","InChI=1S/C9H18O3/c1-3-6-11-8-5-9(10)12-7-4-2/h3-8H2,1-2H3",YTUFRRBSSNRYID-UHFFFAOYSA-N,CCCOCCC(=O)OCCC,-1.6848,0.0,1,G1,174.23999999999995,1.7563,46.977000000000025,12.0,3.0,0.0,3.0,7.0,72.0,0.0,0.0,0.0,0.0,35.53,74.04740050205993,3.0837207939517115,112.3412753111225,1,7742,training
-B-2425,"propanoic acid, 3-butoxy-, butyl ester","InChI=1S/C11H22O3/c1-3-5-8-13-10-7-11(12)14-9-6-4-2/h3-10H2,1-2H3",BMOACRKLCOIODC-UHFFFAOYSA-N,CCCCOCCC(=O)OCCCC,-2.4029,0.0,1,G1,202.29399999999995,2.536500000000001,56.21100000000005,14.0,3.0,0.0,3.0,9.0,84.0,0.0,0.0,0.0,0.0,35.53,86.77728473085314,3.1012237818066595,134.49433360163272,1,7742,training
-B-2427,Dibenzo-18-crown-6,"InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2",YSSSPARMOAYJTE-UHFFFAOYSA-N,C1COc2ccccc2OCCOCCOc3ccccc3OCCO1,-4.6935,0.0,1,G1,360.40600000000006,2.948800000000001,96.50200000000004,26.0,6.0,0.0,6.0,0.0,140.0,2.0,0.0,1.0,3.0,55.38000000000001,153.08347446424597,1.558694870332623,548.7545953273558,1,7742,training
-B-2428,difenoxuron,"InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-4-6-14(7-5-12)21-15-10-8-13(20-3)9-11-15/h4-11H,1-3H3,(H,17,19)",AMVYOVYGIJXTQB-UHFFFAOYSA-N,COc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1,-4.1558,0.0,1,G1,286.331,3.581000000000002,82.21570000000004,21.0,3.0,1.0,5.0,4.0,110.0,2.0,0.0,0.0,2.0,50.8,123.64657419601636,1.9952304115596735,591.9240832402107,1,7742,training
-B-2431,Valylglycine,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)",IOUPEELXVYPCPG-UHFFFAOYSA-N,CC(C)C(N)C(=O)NCC(O)=O,0.4579,0.0,1,G1,174.2,-0.829499999999999,43.4589,12.0,3.0,3.0,5.0,4.0,70.0,0.0,0.0,0.0,0.0,92.42000000000002,70.9359345471135,3.796840061984721,179.4903018475817,1,7742,training
-B-2432,"1,3-benzenedicarboxamide, n,n,n',n'-tetramethyl-","InChI=1S/C12H16N2O2/c1-13(2)11(15)9-6-5-7-10(8-9)12(16)14(3)4/h5-8H,1-4H3",SVWDHNLFFDIWHM-UHFFFAOYSA-N,CN(C)C(=O)c1cccc(c1)C(=O)N(C)C,0.487,0.0,1,G1,220.272,1.0902,62.47700000000003,16.0,2.0,0.0,4.0,2.0,86.0,1.0,0.0,0.0,1.0,40.620000000000005,95.46376734637089,3.045391096253597,375.9847167860317,1,7742,training
-B-2433,"butanoic acid, 4,4'-diselenobis-","InChI=1S/C8H14O4Se2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)",WORSJCPMKUOXAD-UHFFFAOYSA-N,OC(=O)CCC[Se][Se]CCCC(O)=O,-2.2471,0.0,1,G1,332.11600000000016,0.8759999999999999,54.86160000000002,14.0,2.0,2.0,6.0,9.0,82.0,0.0,0.0,0.0,0.0,74.6,94.31883380052358,2.9895441287192144,164.18009270430096,1,7742,training
-B-2434,ethyl 4-chlorophenoxyacetate,"InChI=1S/C10H11ClO3/c1-2-13-10(12)7-14-9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3",QULRDJFRGVHKLN-UHFFFAOYSA-N,CCOC(=O)COc1ccc(Cl)cc1,-2.4206,0.0,1,G1,214.648,2.2819000000000003,53.58000000000003,14.0,3.0,0.0,4.0,4.0,76.0,1.0,0.0,0.0,1.0,35.53,87.5830503630226,2.379180758892864,294.7403499173812,1,7742,training
-B-2435,chlorfenprop methyl,"InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3",YJKIALIXRCSISK-UHFFFAOYSA-N,COC(=O)C(Cl)Cc1ccc(Cl)cc1,-3.7655,0.0,1,G1,233.094,2.6629000000000005,56.81300000000002,14.0,2.0,0.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,26.3,92.7727713603974,2.601411312406869,308.402966410215,1,7742,training
-B-2436,3-(2-methylphenoxy)pyridazine,"InChI=1S/C11H10N2O/c1-9-5-2-3-6-10(9)14-11-7-4-8-12-13-11/h2-8H,1H3",DNPSYFHJYIRREW-UHFFFAOYSA-N,Cc1ccccc1Oc2cccnn2,-1.969,0.0,1,G1,186.21400000000003,2.5773200000000003,53.285000000000025,14.0,3.0,0.0,3.0,2.0,70.0,2.0,0.0,0.0,2.0,35.010000000000005,82.37473419976222,2.2369588843757167,414.6425251069129,1,7742,training
-B-2438,"benzamide, 2-(2-propenyloxy)-","InChI=1S/C10H11NO2/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h2-6H,1,7H2,(H2,11,12)",FZEIWORKISALCO-UHFFFAOYSA-N,NC(=O)c1ccccc1OCC=C,-2.2273,0.0,1,G1,177.20299999999995,1.3503,50.65190000000001,13.0,2.0,1.0,3.0,4.0,68.0,1.0,0.0,0.0,1.0,52.32000000000001,76.81652657146249,2.90309759651014,320.4557138372428,1,7742,training
-B-2441,"2,5-piperazinedione, 3-(1-methylethyl)-","InChI=1S/C7H12N2O2/c1-4(2)6-7(11)8-3-5(10)9-6/h4,6H,3H2,1-2H3,(H,8,11)(H,9,10)",IULFBTHVPRNQCG-UHFFFAOYSA-N,CC(C)C1NC(=O)CNC1=O,-0.8926,0.0,1,G1,156.18499999999997,-0.7430000000000001,39.778400000000005,11.0,2.0,2.0,4.0,1.0,62.0,0.0,1.0,1.0,1.0,58.2,65.34584112798358,2.611626791152648,188.87959510731497,1,7742,training
-B-2443,"3-heptanol, 4-methyl- (van8ci9ci)","InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3",BKQICAFAUMRYLZ-UHFFFAOYSA-N,CCCC(C)C(O)CC,-1.9636,0.0,1,G1,130.23099999999997,2.1935,40.369800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.324760174025222,61.58797503894244,1,7742,training
-B-2445,"phenol, 2,2'-sulfonylbis-","InChI=1S/C12H10O4S/c13-9-5-1-3-7-11(9)17(15,16)12-8-4-2-6-10(12)14/h1-8,13-14H",QUWAJPZDCZDTJS-UHFFFAOYSA-N,Oc1ccccc1[S](=O)(=O)c2ccccc2O,-3.3192,0.0,1,G1,250.275,1.9306000000000003,61.665400000000034,17.0,4.0,2.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,74.6,98.70236321173964,2.674969922699457,595.5601341830188,1,7742,training
-B-2446,"dl-phenylalanine, n-(2-cyanoethyl)-","InChI=1S/C12H14N2O2/c13-7-4-8-14-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,8-9H2,(H,15,16)/t11-/m0/s1",RDEPSYXOVXRWGR-NSHDSACASA-N,[O-]C(=O)[C@H](Cc1ccccc1)[NH2+]CCC#N,-1.4939,0.0,1,G1,218.256,-1.1753199999999993,55.96340000000003,16.0,3.0,1.0,4.0,6.0,84.0,1.0,0.0,0.0,1.0,80.53,94.51925352319316,2.5206951904685395,370.3551921578053,1,7742,training
-B-2447,"1,1,2,3,3-pentachloropropane",InChI=1S/C3H3Cl5/c4-1(2(5)6)3(7)8/h1-3H,PANVCEBTPSTUEL-UHFFFAOYSA-N,ClC(Cl)C(Cl)C(Cl)Cl,-2.7223,0.0,1,G1,216.322,3.2012,40.62900000000001,8.0,0.0,0.0,5.0,2.0,50.0,0.0,0.0,0.0,0.0,0.0,72.98546639103112,3.464226847231096,52.69412204936134,1,7742,training
-B-2448,"l-tyrosine, 3,5-dichloro-","InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)",MPHURJQUHZHALJ-UHFFFAOYSA-N,NC(Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O,-1.7546,0.0,1,G1,250.081,1.6533999999999998,57.44200000000001,15.0,3.0,3.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,83.55000000000001,96.22264221789864,2.9237270307423464,371.9390010832792,1,7742,training
-B-2449,"glutaric acid, 3-hydroxy-3-(phenylcarbamoyl)-","InChI=1S/C12H13NO6/c14-9(15)6-12(19,7-10(16)17)11(18)13-8-4-2-1-3-5-8/h1-5,19H,6-7H2,(H,13,18)(H,14,15)(H,16,17)",XIQLELWZTXRHIC-UHFFFAOYSA-N,OC(=O)CC(O)(CC(O)=O)C(=O)Nc1ccccc1,-0.4874,0.0,1,G1,267.237,0.3055999999999997,64.52710000000002,19.0,4.0,4.0,7.0,6.0,102.0,1.0,0.0,0.0,1.0,123.93,108.038185546204,2.879041176282545,468.2527922971799,1,7742,training
-B-2450,"benzoic acid, 4-hydroxy-3-iodo-, methyl ester","InChI=1S/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3",PXNOLLHARLSLHY-UHFFFAOYSA-N,COC(=O)c1ccc(O)c(I)c1,-3.3138,0.0,1,G1,278.045,1.7834,52.16330000000002,12.0,3.0,1.0,4.0,1.0,64.0,1.0,0.0,0.0,1.0,46.53,83.49242655108048,3.0455637915397915,309.1713244639388,1,7742,training
-B-2451,"benzoic acid, 4-hydroxy-3-iodo-, ethyl ester","InChI=1S/C9H9IO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,11H,2H2,1H3",HOAXKZYYZXASLJ-UHFFFAOYSA-N,CCOC(=O)c1ccc(O)c(I)c1,-3.4924,0.0,1,G1,292.072,2.1735,56.780300000000025,13.0,3.0,1.0,4.0,2.0,70.0,1.0,0.0,0.0,1.0,46.53,89.85736866547707,2.9029492111309567,322.6358947688087,1,7742,training
-B-2452,"benzoic acid, 4-hydroxy-3-iodo-, propyl ester","InChI=1S/C10H11IO3/c1-2-5-14-10(13)7-3-4-9(12)8(11)6-7/h3-4,6,12H,2,5H2,1H3",GEFATVANQYOXLC-UHFFFAOYSA-N,CCCOC(=O)c1ccc(O)c(I)c1,-3.6865,0.0,1,G1,306.09899999999993,2.563600000000001,61.39730000000003,14.0,3.0,1.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,96.22231077987368,2.755619609872736,336.13903760611623,1,7742,training
-B-2453,"benzoic acid, 4-hydroxy-3-iodo-, butyl ester","InChI=1S/C11H13IO3/c1-2-3-6-15-11(14)8-4-5-10(13)9(12)7-8/h4-5,7,13H,2-3,6H2,1H3",LDGUZTFKHIQDJC-UHFFFAOYSA-N,CCCCOC(=O)c1ccc(O)c(I)c1,-3.9033,0.0,1,G1,320.126,2.9537000000000013,66.01430000000003,15.0,3.0,1.0,4.0,4.0,82.0,1.0,0.0,0.0,1.0,46.53,102.58725289427028,2.6180849583030543,349.6863125286536,1,7742,training
-B-2454,"propanoic acid, 2-(2,4-dichlorophenoxy)-, (r)-","InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1",MZHCENGPTKEIGP-RXMQYKEDSA-N,C[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O,-2.6003,0.0,1,G1,235.066,2.845300000000001,54.18780000000002,14.0,2.0,1.0,5.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,91.2020629981968,2.817664884623791,351.9103452953617,1,7742,training
-B-2456,"n,n-diethyl-2-(1-naphthalenyloxy)propanamide","InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3",WXZVAROIGSFCFJ-UHFFFAOYSA-N,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,-3.5702,0.0149000000000001,2,G3,271.36,3.475500000000002,81.96600000000005,20.0,2.0,0.0,3.0,5.0,106.0,2.0,0.0,0.0,2.0,29.540000000000003,119.70256345176249,2.2158696374530527,585.0646273052466,1,7742,training
-B-2458,"benzamide, 2-iodo-n-phenyl","InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)",LJOZMWRYMKECFF-UHFFFAOYSA-N,Ic1ccccc1C(=O)Nc2ccccc2,-4.2084,0.0,1,G1,323.13300000000004,3.5435000000000008,73.55420000000002,16.0,1.0,1.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,29.1,107.82666184465307,2.186811345762867,496.2955976569277,1,7742,training
-B-2459,"1,3-benzodioxole-5-methanol, 6-nitro-","InChI=1S/C8H7NO5/c10-3-5-6(9(11)12)1-2-7-8(5)14-4-13-7/h1-2,10H,3-4H2",LJXBRPHBDWIHPR-UHFFFAOYSA-N,OCc1c2OCOc2ccc1[N+]([O-])=O,-3.0643,0.0,1,G1,197.146,0.8157999999999999,45.14220000000002,14.0,5.0,1.0,6.0,2.0,74.0,1.0,0.0,1.0,2.0,81.82999999999998,78.8297561284705,2.5915050769910337,389.5631830986654,1,7742,training
-B-2460,fluorodifen,"InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H",HHMCAJWVGYGUEF-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F)cc1,-5.2151,0.0,1,G1,328.202,4.314100000000002,71.2688,23.0,5.0,0.0,10.0,4.0,120.0,2.0,0.0,0.0,2.0,95.51,125.76954232324276,2.3529844349638056,759.1955750709508,1,7742,training
-B-2462,"propanenitrile, 2-(acetyloxy)-","InChI=1S/C5H7NO2/c1-4(3-6)8-5(2)7/h4H,1-2H3",BMJFWKRWVAQUPA-UHFFFAOYSA-N,CC(OC(C)=O)C#N,0.2475,0.0,1,G1,113.116,0.4615799999999999,26.84099999999999,8.0,3.0,0.0,3.0,1.0,44.0,0.0,0.0,0.0,0.0,50.09,47.866666496435336,3.4298390584447223,124.88058452123624,1,7742,training
-B-2463,cis-platin,InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2,LXZZYRPGZAFOLE-UHFFFAOYSA-L,N.N.[Cl-].[Cl-].[Pt++],-2.0741,0.0,1,G1,300.046,-5.670500000000001,10.0442,5.0,2.0,2.0,5.0,0.0,40.0,0.0,0.0,0.0,0.0,70.0,58.334253084677066,-0.0,7.609640474436813,1,7742,training
-B-2465,"quinoxaline-1,4-dihydro-2,3-dione","InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)",ABJFBJGGLJVMAQ-UHFFFAOYSA-N,O=C1Nc2ccccc2NC1=O,-2.812,0.0,1,G1,162.14799999999997,0.2163999999999999,45.189400000000006,12.0,2.0,2.0,4.0,0.0,60.0,2.0,0.0,0.0,2.0,65.72,66.87540781321272,3.03251162187545,475.559165455531,1,7742,training
-B-2466,"4,4-dimethyloctane","InChI=1S/C10H22/c1-5-7-9-10(3,4)8-6-2/h5-9H2,1-4H3",ZMEDGZAGMLTROM-UHFFFAOYSA-N,CCCCC(C)(C)CCC,-4.8108,0.0,1,G1,142.286,4.002900000000003,48.21400000000003,10.0,0.0,0.0,0.0,5.0,62.0,0.0,0.0,0.0,0.0,0.0,66.02373005739904,3.417511758543521,72.10749561002055,1,7742,training
-B-2468,"acetic acid, 2,2'-tetrathiobis-","InChI=1S/C4H6O4S4/c5-3(6)1-9-11-12-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",OMDZYSJJXJMDDF-UHFFFAOYSA-N,OC(=O)CSSSSCC(O)=O,-1.452,0.0,1,G1,246.356,1.8334000000000004,55.369600000000005,12.0,6.0,2.0,8.0,7.0,70.0,0.0,0.0,0.0,0.0,74.6,84.43791543600888,3.0073056362946597,143.1368500605771,1,7742,training
-B-2469,"ethanol, 2-butoxy-, carbamate","InChI=1S/C7H15NO3/c1-2-3-4-10-5-6-11-7(8)9/h2-6H2,1H3,(H2,8,9)",QHHQZURUTXQADT-UHFFFAOYSA-N,CCCCOCCOC(N)=O,-0.5084,0.0,1,G1,161.201,0.8984000000000001,41.2624,11.0,3.0,1.0,4.0,6.0,66.0,0.0,0.0,0.0,0.0,61.55,66.65740697027944,2.8497612822334424,105.85880852011198,1,7742,training
-B-2470,pentachlorobenzyl alcohol,"InChI=1S/C7H3Cl5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2",RVCKCEDKBVEEHL-UHFFFAOYSA-N,OCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-5.1467,0.0,1,G1,280.365,4.445900000000001,57.414800000000014,13.0,1.0,1.0,6.0,1.0,72.0,1.0,0.0,0.0,1.0,20.23,100.10691012049791,3.563757676047911,320.2215178022033,1,7742,training
-B-2472,chlorosuccinic acid,"InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)",QEGKXSHUKXMDRW-UHFFFAOYSA-N,OC(=O)CC(Cl)C(O)=O,0.0767,0.0,1,G1,152.53300000000002,0.1531000000000001,29.52959999999999,9.0,2.0,2.0,5.0,3.0,52.0,0.0,0.0,0.0,0.0,74.6,56.0488553023806,3.632432151939845,132.52932501298082,1,7742,training
-B-2473,carbetamide,"InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1",AMRQXHFXNZFDCH-VIFPVBQESA-N,CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1,-1.8293,0.0,1,G1,236.271,1.7596999999999998,64.69140000000003,17.0,3.0,2.0,5.0,4.0,92.0,1.0,0.0,0.0,1.0,67.42999999999999,100.15736960268714,2.419926733388694,378.5969479612245,1,7742,training
-B-2474,"phosphonic acid, hexyl-, diethyl ester","InChI=1S/C10H23O3P/c1-4-7-8-9-10-14(11,12-5-2)13-6-3/h4-10H2,1-3H3",VVUJWLDQIIFQHI-UHFFFAOYSA-N,CCCCCC[P](=O)(OCC)OCC,-2.5687,0.0,1,G1,222.265,3.8328000000000033,59.86750000000005,14.0,3.0,0.0,4.0,9.0,86.0,0.0,0.0,0.0,0.0,35.53,87.71376093276064,3.776797252983613,160.7500459686256,1,7742,training
-B-2475,"2-naphthol, 3-(2-imidazolin-2-yl)-","InChI=1S/C13H12N2O/c16-12-8-10-4-2-1-3-9(10)7-11(12)13-14-5-6-15-13/h1-4,7-8,16H,5-6H2,(H,14,15)",FLXNNWWFGVHTDN-UHFFFAOYSA-N,Oc1cc2ccccc2cc1C3=NCCN3,-3.3015,0.0,1,G1,212.25199999999995,1.8952,65.01950000000002,16.0,3.0,2.0,3.0,1.0,80.0,2.0,0.0,1.0,3.0,44.620000000000005,93.44148126255696,2.209261722306593,575.1543443266694,1,7742,training
-B-2476,"phenol, 2-iodo-4-methyl-","InChI=1S/C7H7IO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3",JITSLEIKSRKKCZ-UHFFFAOYSA-N,Cc1ccc(O)c(I)c1,-2.4662,0.0,1,G1,234.036,2.3052200000000003,45.560800000000015,9.0,1.0,1.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,67.85241710713322,3.171678030440916,220.15617759993404,1,7742,training
-B-2477,"2-propenoic acid, 3-[2-(acetyloxy)phenyl]-, (e)-","InChI=1S/C11H10O4/c1-8(12)15-10-5-3-2-4-9(10)6-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-6+",UXOWQQCLBQBRMQ-VOTSOKGWSA-N,CC(=O)Oc1ccccc1\C=C\C(O)=O,-3.1559,0.0,1,G1,206.197,1.7097,54.420800000000014,15.0,3.0,1.0,4.0,3.0,78.0,1.0,0.0,0.0,1.0,63.6,86.79733384108619,2.9536555307466617,406.803877923803,1,7742,training
-B-2479,"benzoic acid, 3-chloro-4-hydroxy-, ethyl ester","InChI=1S/C9H9ClO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,11H,2H2,1H3",QBOWIPYEPOVPGR-UHFFFAOYSA-N,CCOC(=O)c1ccc(O)c(Cl)c1,-3.2232,0.0,1,G1,200.621,2.2223,49.073300000000025,13.0,3.0,1.0,4.0,2.0,70.0,1.0,0.0,0.0,1.0,46.53,80.8987967713151,2.9029492111309567,322.6358947688087,1,7742,training
-B-2480,"l-glutamic acid, n-l-leucyl-","InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1",NFNVDJGXRFEYTK-YUMQZZPRSA-N,CC(C)C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O,-0.8969,0.0,1,G1,260.29,-0.2059999999999989,63.86670000000002,18.0,4.0,4.0,7.0,8.0,104.0,0.0,0.0,0.0,0.0,129.72000000000003,105.35145885693971,4.3528785501659,316.5554329905009,1,7742,training
-B-2481,"butanamide, n-methyl-n-nitroso-","InChI=1S/C5H10N2O2/c1-3-4-5(8)7(2)6-9/h3-4H2,1-2H3",XPQQMTYSKBRMIY-UHFFFAOYSA-N,CCCC(=O)N(C)N=O,-1.5347,0.0,1,G1,130.147,0.9263,33.47299999999999,9.0,3.0,0.0,4.0,3.0,52.0,0.0,0.0,0.0,0.0,49.74,53.78524326012857,3.583388067911339,113.5256223561569,1,7742,training
-B-2482,mecoprop-p,"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1",WNTGYJSOUMFZEP-SSDOTTSWSA-N,C[C@@H](Oc1ccc(Cl)cc1C)C(O)=O,-2.3972,0.0,1,G1,214.648,2.5003199999999994,53.91480000000002,14.0,2.0,1.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,87.26373888571173,2.817664884623791,349.2203893594689,1,7742,training
-B-2483,"2-propenamide, 2-chloro-","InChI=1S/C3H4ClNO/c1-2(4)3(5)6/h1H2,(H2,5,6)",YBXYCBGDIALKAK-UHFFFAOYSA-N,NC(=O)C(Cl)=C,-0.2104,0.0,1,G1,105.524,0.2242,24.1874,6.0,1.0,1.0,3.0,1.0,34.0,0.0,0.0,0.0,0.0,43.09,40.58421124837666,3.5677034550432034,76.79398751947123,1,7742,training
-B-2484,cyclopropyl vinyl ether,"InChI=1S/C5H8O/c1-2-6-5-3-4-5/h2,5H,1,3-4H2",XRCVFFQSIMHODB-UHFFFAOYSA-N,C=COC1CC1,-1.1001,0.0,1,G1,84.11800000000001,1.3089,24.30399999999999,6.0,1.0,0.0,1.0,2.0,34.0,0.0,1.0,1.0,1.0,9.23,37.617130529209376,2.0042659400935183,54.95878455585175,1,7742,training
-B-2485,"hydantoin, 5-methyl-5-(2-piperidinoethyl)-","InChI=1S/C11H19N3O2/c1-11(9(15)12-10(16)13-11)5-8-14-6-3-2-4-7-14/h2-8H2,1H3,(H2,12,13,15,16)",PXXUBGGGONGQBX-UHFFFAOYSA-N,CC1(CCN2CCCCC2)NC(=O)NC1=O,-0.8213,0.0,1,G1,225.292,0.4605,59.98740000000004,16.0,3.0,2.0,5.0,3.0,90.0,0.0,2.0,2.0,2.0,61.440000000000005,95.55961210224416,1.839970688951592,299.6048004293374,1,7742,training
-B-2487,"2-thiazolecarboxylic acid, hydrazide","InChI=1S/C4H5N3OS/c5-7-3(8)4-6-1-2-9-4/h1-2H,5H2,(H,7,8)",OPJYIWMGTSMLKB-UHFFFAOYSA-N,NNC(=O)c1sccn1,-0.6787,0.0,1,G1,143.17100000000002,-0.2534000000000002,33.76760000000001,9.0,4.0,2.0,5.0,1.0,48.0,1.0,0.0,0.0,1.0,68.00999999999999,55.67776748615108,2.770351770759627,195.58748160245517,1,7742,training
-B-2488,methomyl,"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+",UHXUZOCRWCRNSJ-QPJJXVBHSA-N,CNC(=O)O\N=C(/C)SC,-0.4466,0.0,1,G1,162.214,1.0388,42.16470000000002,10.0,4.0,1.0,5.0,1.0,58.0,0.0,0.0,0.0,0.0,50.69,63.99642000927801,3.608044380766722,146.58337707694835,1,7742,training
-B-2489,"3,4,5-trichloroveratrole","InChI=1S/C8H7Cl3O2/c1-12-5-3-4(9)6(10)7(11)8(5)13-2/h3H,1-2H3",VKNITLPENCJQOP-UHFFFAOYSA-N,COc1cc(Cl)c(Cl)c(Cl)c1OC,-4.3701,0.0,1,G1,241.501,3.6640000000000015,54.57600000000002,13.0,2.0,0.0,5.0,2.0,72.0,1.0,0.0,0.0,1.0,18.46,91.29817648794896,3.387372269116415,325.6554447774625,1,7742,training
-B-2490,4-chloroguaiacol,"InChI=1S/C7H7ClO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3",FVZQMMMRFNURSH-UHFFFAOYSA-N,COc1cc(Cl)ccc1O,-1.5013,0.0,1,G1,158.584,2.0542,39.66880000000002,10.0,2.0,1.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,29.46,64.00739044247814,3.090683646458197,235.04775799182192,1,7742,training
-B-2491,"benzenesulfonamide, 4-amino-n-1,3,4-thiadiazol-2","InChI=1S/C8H8N4O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,9H2,(H,11,12)",ATEAASNFYTUARU-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)Nc2scnn2,-2.8684,0.0,1,G1,256.312,0.9211,61.57190000000001,16.0,6.0,2.0,8.0,3.0,84.0,2.0,0.0,0.0,2.0,97.97,96.18713889930606,2.2889130817194454,562.5955957591879,1,7742,training
-B-2492,"2-furanacetic acid, tetrahydro-2-methyl-5-oxo-,","InChI=1S/C9H14O4/c1-3-12-8(11)6-9(2)5-4-7(10)13-9/h3-6H2,1-2H3",XPHDAEADNYTVAU-UHFFFAOYSA-N,CCOC(=O)CC1(C)CCC(=O)O1,-0.7472,0.0,1,G1,186.207,1.0353,44.98100000000002,13.0,4.0,0.0,4.0,3.0,74.0,0.0,1.0,1.0,1.0,52.60000000000001,77.20309144857448,2.4312019047262803,223.6545913574689,1,7742,training
-B-2493,"succinic acid, 2-ethyl-3-phenyl-","InChI=1S/C12H14O4/c1-2-9(11(13)14)10(12(15)16)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,13,14)(H,15,16)",AAQWYJPJRWOQEV-UHFFFAOYSA-N,CCC(C(C(O)=O)c1ccccc1)C(O)=O,-2.3256,0.0,1,G1,222.24,1.9656,58.23560000000003,16.0,2.0,2.0,4.0,5.0,86.0,1.0,0.0,0.0,1.0,74.6,93.5325675103562,3.0886506543233865,371.8649671621322,1,7742,training
-B-2494,"benzamide, 2,4-dichloro-n-hydroxy-n-phenyl-","InChI=1S/C13H9Cl2NO2/c14-9-6-7-11(12(15)8-9)13(17)16(18)10-4-2-1-3-5-10/h1-8,18H",HUOHOGDVFDYSTQ-UHFFFAOYSA-N,ON(c1ccccc1)C(=O)c2ccc(Cl)cc2Cl,-3.6723,0.0,1,G1,282.126,4.029400000000002,71.50000000000001,18.0,2.0,1.0,5.0,2.0,92.0,2.0,0.0,0.0,2.0,40.54,114.12959991564206,2.315726971090545,572.458856744229,1,7742,training
-B-2495,"pteridine, 2-(methylthio)-","InChI=1S/C7H6N4S/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3",LNTLWEUAGAFRJR-UHFFFAOYSA-N,CSc1ncc2nccnc2n1,-1.7561,0.3019499999999999,2,G3,178.22,1.1416999999999995,46.90900000000002,12.0,5.0,0.0,5.0,1.0,60.0,2.0,0.0,0.0,2.0,51.56,73.47971171478005,2.673996462761564,403.2834383297276,1,7742,training
-B-2496,"barbituric acid, 5-bromo-5-isopropyl-","InChI=1S/C7H9BrN2O3/c1-3(2)7(8)4(11)9-6(13)10-5(7)12/h3H,1-2H3,(H2,9,10,11,12,13)",VDWQDWRNMYXLOV-UHFFFAOYSA-N,CC(C)C1(Br)C(=O)NC(=O)NC1=O,-2.2088,0.0,1,G1,249.064,0.1421,48.177400000000006,13.0,3.0,2.0,6.0,1.0,72.0,0.0,1.0,1.0,1.0,75.27000000000001,83.37491083366872,3.030240417314884,267.46224209666667,1,7742,training
-B-2497,"1,4-benzenedisulfonamide","InChI=1S/C6H8N2O4S2/c7-13(9,10)5-1-2-6(4-3-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12)",WOUBWJAJSXAOIV-UHFFFAOYSA-N,N[S](=O)(=O)c1ccc(cc1)[S](N)(=O)=O,-2.5283,0.0,1,G1,236.274,-1.0185999999999995,49.18840000000001,14.0,4.0,2.0,8.0,2.0,78.0,1.0,0.0,0.0,1.0,120.32,81.63273629835254,3.2768036092509747,478.6991658552389,1,7742,training
-B-2498,"barbituric acid,5,5-dibutyl-","InChI=1S/C12H20N2O3/c1-3-5-7-12(8-6-4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)",KXOZJFGEGGNJDX-UHFFFAOYSA-N,CCCCC1(CCCC)C(=O)NC(=O)NC1=O,-2.8756,0.0,1,G1,240.303,1.7191999999999998,63.16440000000004,17.0,3.0,2.0,5.0,6.0,96.0,0.0,1.0,1.0,1.0,75.27000000000001,101.33207380001042,2.88661545790744,295.7124307904384,1,7742,training
-B-2499,8-cinnolinol,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",UCYUOFIVFHOUTP-UHFFFAOYSA-N,Oc1cccc2ccnnc12,-2.4089,0.0,1,G1,146.14899999999997,1.3353999999999997,41.20280000000002,11.0,3.0,1.0,3.0,0.0,54.0,2.0,0.0,0.0,2.0,46.010000000000005,63.31505093372592,2.9131611636048604,381.2537713475522,1,7742,training
-B-2500,"8-cinnolinol, 4-methyl-","InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3",OLTFEHQRFCVOLY-UHFFFAOYSA-N,Cc1cnnc2c(O)cccc12,-2.6783,0.0,1,G1,160.176,1.6438199999999998,45.93980000000003,12.0,3.0,1.0,3.0,0.0,60.0,2.0,0.0,0.0,2.0,46.010000000000005,69.67999304812253,2.943372852061392,384.5480911891211,1,7742,training
-B-2501,5-quinoxalinol,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",ZUQDDQFXSNXEOD-UHFFFAOYSA-N,Oc1cccc2nccnc12,-1.3468,0.0,1,G1,146.14899999999997,1.3354,41.20280000000002,11.0,3.0,1.0,3.0,0.0,54.0,2.0,0.0,0.0,2.0,46.010000000000005,63.3465973653212,2.9131611636048604,381.2537713475522,1,7742,training
-B-2502,"1,6-naphthyridin-8-ol","InChI=1S/C8H6N2O/c11-7-5-9-4-6-2-1-3-10-8(6)7/h1-5,11H",WHFQWQIDXMOZBD-UHFFFAOYSA-N,Oc1cncc2cccnc12,-1.6576,0.0,1,G1,146.14899999999994,1.3354,41.20280000000002,11.0,3.0,1.0,3.0,0.0,54.0,2.0,0.0,0.0,2.0,46.010000000000005,63.3465973653212,2.9131611636048604,381.2537713475522,1,7742,training
-B-2503,"glycine, n-[n-(n-carbamoylglycyl)glycyl]-","InChI=1S/C7H12N4O5/c8-7(16)11-2-5(13)9-1-4(12)10-3-6(14)15/h1-3H2,(H,9,13)(H,10,12)(H,14,15)(H3,8,11,16)",GKOORVATHBVNBA-UHFFFAOYSA-N,NC(=O)NCC(=O)NCC(=O)NCC(O)=O,-1.3505,0.0,1,G1,232.196,-3.028299999999999,51.2413,16.0,4.0,5.0,9.0,6.0,90.0,0.0,0.0,0.0,0.0,150.61999999999998,90.35870311441712,3.625165652316584,273.1523108076711,1,7742,training
-B-2504,"butanoic acid, 2-(ethylamino)-","InChI=1S/C6H13NO2/c1-3-5(6(8)9)7-4-2/h5,7H,3-4H2,1-2H3,(H,8,9)",PRXQQZUWYABUCX-UHFFFAOYSA-N,CCNC(CC)C(O)=O,-0.4189,0.0,1,G1,131.17499999999998,0.4591,35.39149999999999,9.0,2.0,2.0,3.0,4.0,54.0,0.0,0.0,0.0,0.0,49.33,55.0695796356604,3.541168581230058,93.05865002596164,1,7742,training
-B-2505,"benzeneacetic acid, .alpha.-hydroxy-, (s)-","InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1",IWYDHOAUDWTVEP-ZETCQYMHSA-N,O[C@H](C(O)=O)c1ccccc1,0.1592,0.0,1,G1,152.149,0.8046,39.03760000000002,11.0,2.0,2.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,57.53,63.91127695272596,2.851177890164404,242.77390023702043,1,7742,training
-B-2506,"glycine, n-[n-(aminocarbonyl)glycyl]-","InChI=1S/C5H9N3O4/c6-5(12)8-1-3(9)7-2-4(10)11/h1-2H2,(H,7,9)(H,10,11)(H3,6,8,12)",BMRYPQYWSJESHA-UHFFFAOYSA-N,NC(=O)NCC(=O)NCC(O)=O,-0.8996,0.0,1,G1,175.14399999999998,-2.1445,38.23160000000001,12.0,3.0,4.0,7.0,4.0,68.0,0.0,0.0,0.0,0.0,121.52,67.91743460197209,3.467235170058121,182.87001325209468,1,7742,training
-B-2508,"3,5-dinitro-l-tyrosine","InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1",SAZOSDSFLRXREA-YFKPBYRVSA-N,N[C@@H](Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O,-1.5125,0.0,1,G1,271.185,0.1629999999999998,60.7308,19.0,7.0,3.0,10.0,5.0,102.0,1.0,0.0,0.0,1.0,169.82999999999998,104.9220612091349,3.3042723212074687,521.739372375226,1,7742,training
-B-2509,"acetone, 4-(p-nitrophenyl)semicarbazone","InChI=1S/C10H12N4O3/c1-7(2)12-13-10(15)11-8-3-5-9(6-4-8)14(16)17/h3-6H,1-2H3,(H2,11,13,15)",XBOWKFFJMDFKOW-UHFFFAOYSA-N,CC(C)=NNC(=O)Nc1ccc(cc1)[N+]([O-])=O,-3.5952,0.0,1,G1,236.231,2.1121,64.03380000000001,17.0,4.0,2.0,7.0,3.0,90.0,1.0,0.0,0.0,1.0,96.63,97.67085227293816,2.602007486360429,449.1237439851267,1,7742,training
-B-2510,"1,3,5-benzenetricarboxylic acid, 2-methoxy-","InChI=1S/C10H8O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)",VPHWGVPHJXKPOK-UHFFFAOYSA-N,COc1c(cc(cc1C(O)=O)C(O)=O)C(O)=O,-1.5354,0.0,1,G1,240.167,0.7898000000000001,53.8719,17.0,4.0,3.0,7.0,4.0,90.0,1.0,0.0,0.0,1.0,121.13000000000002,94.87198436330962,3.625430618211917,468.3710317427253,1,7742,training
-B-2511,"1(3h)-isobenzofuranone, 3-ethyl-","InChI=1S/C10H10O2/c1-2-9-7-5-3-4-6-8(7)10(11)12-9/h3-6,9H,2H2,1H3",VMTZKGPXYYJUAR-UHFFFAOYSA-N,CCC1OC(=O)c2ccccc12,-1.747,0.0,1,G1,162.188,2.3081000000000005,44.88950000000003,12.0,2.0,0.0,2.0,1.0,62.0,1.0,0.0,1.0,2.0,26.3,71.1604077531048,2.497372755114556,317.36954751006243,1,7742,training
-B-2517,"1,2-benzenedicarboxylic acid, mono(2-hydroxyethy","InChI=1S/C10H10O5/c11-5-6-15-10(14)8-4-2-1-3-7(8)9(12)13/h1-4,11H,5-6H2,(H,12,13)",NTINFTOOVNKGIU-UHFFFAOYSA-N,OCCOC(=O)c1ccccc1C(O)=O,-1.4825,0.0,1,G1,210.185,0.5339,50.76960000000002,15.0,4.0,2.0,5.0,4.0,80.0,1.0,0.0,0.0,1.0,83.83000000000001,85.91622851106985,2.9229450292375327,371.8304267058693,1,7742,training
-B-2520,"phenol, 4-amino-2,6-dinitro-","InChI=1S/C6H5N3O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H,7H2",TTXPIURLJOPGTE-UHFFFAOYSA-N,Nc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O,-2.3853,0.0,1,G1,199.122,0.7907999999999997,45.828,14.0,6.0,2.0,8.0,2.0,74.0,1.0,0.0,0.0,1.0,132.53,76.87147901370528,3.472584005406869,380.92315771823786,1,7742,training
-B-2521,fentiazac,"InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)",JIEKMACRVQTPRC-UHFFFAOYSA-N,OC(=O)Cc1sc(nc1c2ccc(Cl)cc2)c3ccccc3,-4.9644,0.0,1,G1,329.80800000000005,4.757600000000003,89.33580000000002,22.0,3.0,1.0,5.0,4.0,110.0,3.0,0.0,0.0,3.0,50.19,136.39450909089769,2.0881279260188315,797.2860773381176,1,7742,training
-B-2522,"1-pentene, 5-isothiocyanato-","InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2",DBISBKDNOKIADM-UHFFFAOYSA-N,C=CCCCN=C=S,-2.9004,0.0,1,G1,127.212,2.0554,39.32400000000001,8.0,2.0,0.0,2.0,4.0,44.0,0.0,0.0,0.0,0.0,12.36,55.12846130069333,2.925623031243759,103.096162813286,1,7742,training
-B-2523,"[1,1'-biphenyl]-3-ol, 4-nitro-","InChI=1S/C12H9NO3/c14-12-8-10(6-7-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H",HYPKGPVDQYUOSV-UHFFFAOYSA-N,Oc1cc(ccc1[N+]([O-])=O)c2ccccc2,-3.8557,0.0,1,G1,215.208,2.9674000000000014,60.19720000000003,16.0,3.0,1.0,4.0,2.0,80.0,2.0,0.0,0.0,2.0,63.37,91.93570680025682,2.464853287754259,523.0420115762224,1,7742,training
-B-2524,"benzaldehyde, 4-hydroxy-3-methoxy-2-methyl-","InChI=1S/C9H10O3/c1-6-7(5-10)3-4-8(11)9(6)12-2/h3-5,11H,1-2H3",NHXMRQITQSBVLJ-UHFFFAOYSA-N,COc1c(C)c(C=O)ccc1O,-1.3755,0.0,1,G1,166.176,1.5217199999999995,44.783300000000025,12.0,3.0,1.0,3.0,2.0,64.0,1.0,0.0,0.0,1.0,46.53,70.59553054443344,3.330537498737434,304.8871119487944,1,7742,training
-B-2525,"benzoic acid, 4-amino-, 1-methylethyl ester","InChI=1S/C10H13NO2/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7H,11H2,1-2H3",JWCPZKNBPMSYND-UHFFFAOYSA-N,CC(C)OC(=O)c1ccc(N)cc1,-2.6099,0.0,1,G1,179.219,1.834,51.40590000000002,13.0,3.0,1.0,3.0,2.0,70.0,1.0,0.0,0.0,1.0,52.32,77.50612960364676,2.7210567131320755,290.2979848465724,1,7742,training
-B-2529,"benzenemethanol, 4-iodo-","InChI=1S/C7H7IO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2",CNQRHSZYVFYOIE-UHFFFAOYSA-N,OCc1ccc(I)cc1,-2.7460000000000004,0.0,1,G1,234.036,1.7835,45.081800000000015,9.0,1.0,1.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,20.23,67.85241710713322,2.881555877646136,180.61256853719752,1,7742,training
-B-2532,"1,2-cyclohexanedione, 4-isopropyl-, dioxime","InChI=1S/C9H16N2O2/c1-6(2)7-3-4-8(10-12)9(5-7)11-13/h6-7,12-13H,3-5H2,1-2H3",NYHAZDHVIPVSDM-UHFFFAOYSA-N,CC(C)C1CCC(=NO)C(C1)=NO,-2.3903,0.0,1,G1,184.239,2.1029,50.62200000000002,13.0,4.0,2.0,4.0,1.0,74.0,0.0,1.0,1.0,1.0,65.18,77.9401462645414,2.6946203698874758,233.7692008115896,1,7742,training
-B-2533,"l-alanine, n-(aminocarbonyl)-","InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/p-1/t2-/m0/s1",LUSWEUMSEVLFEQ-REOHCLBHSA-M,C[C@H](NC(N)=O)C([O-])=O,-0.9656,0.0,1,G1,131.111,-2.206899999999999,27.1881,9.0,3.0,2.0,5.0,2.0,52.0,0.0,0.0,0.0,0.0,95.25,51.84110820392367,3.632432151939845,133.77443751081734,1,7742,training
-B-2534,"benz(a)anthracene-4,5-dimethylene","InChI=1S/C20H16/c1-13-6-5-9-18-19-12-16-8-4-3-7-15(16)11-17(19)10-14(2)20(13)18/h3-12H,1-2H3",XVSYIHPFNPQXRA-UHFFFAOYSA-N,Cc1cccc2c3cc4ccccc4cc3cc(C)c12,-7.9743,0.0,1,G1,256.348,5.763040000000004,88.43400000000004,20.0,0.0,0.0,0.0,0.0,96.0,4.0,0.0,0.0,4.0,0.0,118.2062809434958,2.2920897601012777,961.5588177778452,1,7742,training
-B-2539,albuterol,"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3",NDAUXUAQIAJITI-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,-1.2298,0.3899,2,G3,239.315,1.3059999999999998,66.74510000000004,17.0,4.0,4.0,4.0,4.0,96.0,1.0,0.0,0.0,1.0,72.72,101.9185613604693,2.7202058661391737,371.41759115181975,1,7742,training
-B-2542,methabenzthiazuron,"InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)",RRVIAQKBTUQODI-UHFFFAOYSA-N,CNC(=O)N(C)c1sc2ccccc2n1,-3.5741,0.0,1,G1,221.28500000000005,2.0719,62.47870000000002,15.0,3.0,1.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,45.23,91.53912319963518,2.4015741652911338,461.1280872682804,1,7742,training
-B-2543,"3-heptanol, 2-methyl-","InChI=1S/C8H18O/c1-4-5-6-8(9)7(2)3/h7-9H,4-6H2,1-3H3",QGVFLDUEHSIZIG-UHFFFAOYSA-N,CCCCC(O)C(C)C,-1.8122,0.0,1,G1,130.23099999999997,2.1935,40.369800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.1552800835051924,59.58797503894244,1,7742,training
-B-2544,"3-heptanol, 5-methyl-","InChI=1S/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3",SECKOSOTZOBWEI-UHFFFAOYSA-N,CCC(C)CC(O)CC,-1.8602,0.0,1,G1,130.23099999999997,2.1935,40.369800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.2230469044906185,53.587975038942446,1,7742,training
-B-2545,ethylisopentylcarbinol,"InChI=1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3",MNBIBGDICHMQFN-UHFFFAOYSA-N,CCC(O)CCC(C)C,-1.9272,0.0,1,G1,130.231,2.1935,40.369800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.0608205611627874,59.58797503894244,1,7742,training
-B-2546,"2,5-selenophenedicarboxylic acid, tetrahydro-","InChI=1S/C6H8O4Se/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)",WFKGWJKGEDFLTH-UHFFFAOYSA-N,OC(=O)C1CCC([Se]1)C(O)=O,-0.545,0.0,1,G1,223.086,0.2306,37.7596,11.0,2.0,2.0,5.0,2.0,62.0,0.0,1.0,1.0,1.0,74.6,69.75020323186911,2.4689795783424326,171.02130455739126,1,7742,training
-B-2547,isoxathion,"InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3",SDMSCIWHRZJSRN-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1cc(on1)c2ccccc2,-5.2172,0.0,1,G1,313.315,4.017900000000003,80.10400000000003,20.0,6.0,0.0,7.0,7.0,108.0,2.0,0.0,0.0,2.0,53.72,122.63416312567372,2.145092887186004,577.0669089216854,1,7742,training
-B-2548,"butanoic acid, 3-methyl-, 4-nitrophenyl ester","InChI=1S/C11H13NO4/c1-8(2)7-11(13)16-10-5-3-9(4-6-10)12(14)15/h3-6,8H,7H2,1-2H3",SZQWZNOMEWDZLR-UHFFFAOYSA-N,CC(C)CC(=O)Oc1ccc(cc1)[N+]([O-])=O,-4.3945,0.0,1,G1,223.228,2.5463000000000005,58.18640000000003,16.0,4.0,0.0,5.0,4.0,86.0,1.0,0.0,0.0,1.0,69.44,93.18415674353044,2.616139242776529,383.4759654533224,1,7742,training
-B-2549,"benzenemethanol, 2-bromo-","InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2",IOWGHQGLUMEZKG-UHFFFAOYSA-N,OCc1ccccc1Br,-2.158,0.0,1,G1,187.036,1.9414,40.06480000000001,9.0,1.0,1.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,20.23,62.45812659173095,3.0065240073265844,197.86256853719752,1,7742,training
-B-2551,"acetamide, n- 4- (2-pyridinylamino)sulfonyl phen","InChI=1S/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)",CYLYVXPHAQLXFG-UHFFFAOYSA-N,CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccccn2,-3.7162,0.0,1,G1,291.332,1.8408,75.79120000000003,20.0,4.0,2.0,7.0,4.0,104.0,2.0,0.0,0.0,2.0,88.16,116.46005189497563,2.194477786981241,697.4010569789732,1,7742,training
-B-2552,"2,4-pteridinediamine, 6,7-diethyl-","InChI=1S/C10H14N6/c1-3-5-6(4-2)14-9-7(13-5)8(11)15-10(12)16-9/h3-4H2,1-2H3,(H4,11,12,14,15,16)",BUZKILZDXOORCH-UHFFFAOYSA-N,CCc1nc2nc(N)nc(N)c2nc1CC,-3.2671,0.0,1,G1,218.264,0.7089999999999999,62.70880000000001,16.0,6.0,2.0,6.0,2.0,84.0,2.0,0.0,0.0,2.0,103.6,93.13120942663008,2.7764950080151056,536.3105594936766,1,7742,training
-B-2553,"pteridine, 2-(methylamino)-","InChI=1S/C7H7N5/c1-8-7-11-4-5-6(12-7)10-3-2-9-5/h2-4H,1H3,(H,8,10,11,12)",FCJSISFRKUULPL-UHFFFAOYSA-N,CNc1ncc2nccnc2n1,-1.7124,0.0,1,G1,161.16799999999998,0.4614999999999998,44.674700000000016,12.0,5.0,1.0,5.0,1.0,60.0,2.0,0.0,0.0,2.0,63.59,68.90646387302287,2.673996462761564,399.6737978552908,1,7742,training
-B-2554,"nicotinamide, n-(6-methoxy-8-quinolyl)-","InChI=1S/C16H13N3O2/c1-21-13-8-11-4-3-7-18-15(11)14(9-13)19-16(20)12-5-2-6-17-10-12/h2-10H,1H3,(H,19,20)",ZWJRCYOUDPYYAQ-UHFFFAOYSA-N,COc1cc(NC(=O)c2cccnc2)c3ncccc3c1,-4.4461,0.0,1,G1,279.29900000000004,2.8907000000000007,80.48520000000002,21.0,4.0,1.0,5.0,3.0,104.0,3.0,0.0,0.0,3.0,64.11,121.16427156114108,2.015897385759144,787.8888977295805,1,7742,training
-B-2556,5-chlorovanillin,"InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3",ONIVKFDMLVBDRK-UHFFFAOYSA-N,COc1cc(C=O)cc(Cl)c1O,-2.8747,0.0,1,G1,186.594,1.8667,45.056300000000014,12.0,3.0,1.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,46.53,74.5338546569185,3.278676986181533,309.41643696177533,1,7742,training
-B-2557,"1(3h)-isobenzofuranone, 6-bromo-","InChI=1S/C8H5BrO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2",BELKVKMBIAENSA-UHFFFAOYSA-N,Brc1ccc2COC(=O)c2c1,-2.6472,0.0,1,G1,213.02999999999997,2.1195,43.26150000000001,11.0,2.0,0.0,3.0,0.0,56.0,1.0,0.0,1.0,2.0,26.3,72.29807112995296,2.60360667998887,319.8681387531291,1,7742,training
-B-2558,"3,5-dimethyl-4-heptanol","InChI=1S/C9H20O/c1-5-7(3)9(10)8(4)6-2/h7-10H,5-6H2,1-4H3",ZKXITRNXHWEQJU-UHFFFAOYSA-N,CCC(C)C(O)C(C)CC,-2.5108,0.0,1,G1,144.25799999999995,2.4395000000000007,44.916800000000016,10.0,1.0,1.0,1.0,4.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519842,3.685406534013343,70.79745154591336,1,7742,training
-B-2560,"phenol, 2,4-dichloro-6-(phenylmethyl)-","InChI=1S/C13H10Cl2O/c14-11-7-10(13(16)12(15)8-11)6-9-4-2-1-3-5-9/h1-5,7-8,16H,6H2",MJTIYXIISJNFMG-UHFFFAOYSA-N,Oc1c(Cl)cc(Cl)cc1Cc2ccccc2,-4.6399,0.0,1,G1,253.128,4.289800000000002,67.37480000000002,16.0,1.0,1.0,3.0,2.0,82.0,2.0,0.0,0.0,2.0,20.23,104.25420564591698,2.349941847732457,494.78582265260087,1,7742,training
-B-2561,"1(3h)-isobenzofuranone, 6-chloro-","InChI=1S/C8H5ClO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2",NUAVXUHBPNMQEV-UHFFFAOYSA-N,Clc1ccc2COC(=O)c2c1,-2.4817,0.0,1,G1,168.57899999999998,2.0104,40.571500000000015,11.0,2.0,0.0,3.0,0.0,56.0,1.0,0.0,1.0,2.0,26.3,68.73378975119326,2.60360667998887,319.8681387531291,1,7742,training
-B-2563,"1-naphthoic acid, 4-ethoxy-","InChI=1S/C13H12O3/c1-2-16-12-8-7-11(13(14)15)9-5-3-4-6-10(9)12/h3-8H,2H2,1H3,(H,14,15)",AOKDTARDWHVNDE-UHFFFAOYSA-N,CCOc1ccc(C(O)=O)c2ccccc12,-4.1122,0.0,1,G1,216.236,2.936700000000001,62.076300000000025,16.0,2.0,1.0,3.0,3.0,82.0,2.0,0.0,0.0,2.0,46.53,93.27719507616864,2.714944658375525,531.6887866132065,1,7742,training
-B-2564,"1,2-butanediol, 2-methyl-1-phenyl-","InChI=1S/C11H16O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h4-8,10,12-13H,3H2,1-2H3",VUHBPPSSQKUCSE-UHFFFAOYSA-N,CCC(C)(O)C(O)c1ccccc1,-1.7244,0.0,1,G1,180.247,1.881,52.31660000000005,13.0,2.0,2.0,2.0,3.0,72.0,1.0,0.0,0.0,1.0,40.46,78.84458119587204,2.852943579601413,254.05260581186823,1,7742,training
-B-2565,"d-leucine, n-acetyl-","InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m1/s1",WXNXCEHXYPACJF-SSDOTTSWSA-N,CC(C)C[C@@H](NC(C)=O)C(O)=O,-1.3301,0.0,1,G1,173.212,0.6218000000000001,44.69550000000001,12.0,2.0,2.0,4.0,4.0,70.0,0.0,0.0,0.0,0.0,66.4,71.9609859644974,4.044711483745026,177.1417863019849,1,7742,training
-B-2567,"dl-serine, o-methyl-","InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",KNTFCRCCPLEUQZ-VKHMYHEASA-N,COC[C@H](N)C(O)=O,0.6524,0.0,1,G1,119.12,-0.9552999999999991,27.487199999999994,8.0,3.0,2.0,4.0,3.0,48.0,0.0,0.0,0.0,0.0,72.55000000000001,47.24326914977875,3.318087197283996,83.35260810785708,1,7742,training
-B-2571,ethyl isopropylamine,"InChI=1S/C5H13N/c1-4-6-5(2)3/h5-6H,4H2,1-3H3",RIVIDPPYRINTTH-UHFFFAOYSA-N,CCNC(C)C,1.0597,0.0,1,G1,87.166,1.0043,28.812699999999985,6.0,1.0,1.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,12.03,39.74888166902402,2.6272148478988635,25.11941547876375,1,7742,training
-B-2572,"1,2,3,4-tetrachloronaphthalene",InChI=1S/C10H4Cl4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H,NAQWICRLNQSPPW-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c2ccccc2c1Cl,-7.7954,0.0,1,G1,265.954,5.453400000000001,63.988000000000014,14.0,0.0,0.0,4.0,0.0,72.0,2.0,0.0,0.0,2.0,0.0,101.32613255875886,3.021805296135276,458.4384246991103,1,7742,training
-B-2573,"benzoic acid, 4-amino-, dodecyl ester","InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-11-16-22-19(21)17-12-14-18(20)15-13-17/h12-15H,2-11,16,20H2,1H3",IXYYMEVNJZMVBN-UHFFFAOYSA-N,CCCCCCCCCCCCOC(=O)c1ccc(N)cc1,-7.8,0.0,1,G1,305.462,5.346500000000004,92.98090000000006,22.0,3.0,1.0,3.0,12.0,124.0,1.0,0.0,0.0,1.0,52.32,134.79060863321627,1.9268319902698223,400.4011396492779,1,7742,training
-B-2574,"2-furaldehyde, 5-nitro-, 2-pentylsemicarbazone","InChI=1S/C11H16N4O4/c1-2-3-4-7-14(11(12)16)13-8-9-5-6-10(19-9)15(17)18/h5-6,8H,2-4,7H2,1H3,(H2,12,16)",WWWBXFHCAYRVDH-UHFFFAOYSA-N,CCCCCN(N=Cc1oc(cc1)[N+]([O-])=O)C(N)=O,-2.8971,0.0,1,G1,268.273,2.0926,68.77080000000002,19.0,5.0,1.0,8.0,7.0,104.0,1.0,0.0,0.0,1.0,114.97,109.56000788020484,2.632822063301598,469.0151715721648,1,7742,training
-B-2575,"a-(2,2,2-trichloroethyl)styrene","InChI=1S/C10H9Cl3/c1-8(7-10(11,12)13)9-5-3-2-4-6-9/h2-6H,1,7H2",JNHUFDXYWPRKLK-UHFFFAOYSA-N,ClC(Cl)(Cl)CC(=C)c1ccccc1,-4.2822,0.0,1,G1,235.541,4.460100000000002,60.38300000000002,13.0,0.0,0.0,3.0,2.0,70.0,1.0,0.0,0.0,1.0,0.0,93.1113672255442,2.7064848330743776,284.7882098422454,1,7742,training
-B-2576,cinmetacin,"InChI=1S/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)/b11-8+",NKPPORKKCMYYTO-DHZHZOJOSA-N,COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)\C=C\c3ccccc3,-5.5433,0.0,1,G1,349.386,3.939020000000003,100.66930000000002,26.0,4.0,1.0,5.0,5.0,132.0,3.0,0.0,0.0,3.0,68.53,150.6851087152883,2.096537532177531,999.7730262931055,1,7742,training
-B-2577,diethyl pentyl phosphate,"InChI=1S/C9H21O4P/c1-4-7-8-9-13-14(10,11-5-2)12-6-3/h4-9H2,1-3H3",ITJPTURSPJESQC-UHFFFAOYSA-N,CCCCCO[P](=O)(OCC)OCC,-1.4757,0.0,1,G1,224.237,3.3743000000000025,56.33550000000005,14.0,4.0,0.0,5.0,9.0,86.0,0.0,0.0,0.0,0.0,44.760000000000005,86.54903430599812,3.776797252983613,162.1948894066819,1,7742,training
-B-2579,"2-butanol, 3,3-dimethyl-, (.+-.)-","InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3",DFOXKPDFWGNLJU-UHFFFAOYSA-N,CC(O)C(C)(C)C,-0.6238,0.0,1,G1,102.177,1.4133,31.135799999999985,7.0,1.0,1.0,1.0,0.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,3.541196965079901,49.69058447171098,1,7742,training
-B-2580,"3-octanol, (.+-.)-","InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3",NMRPBPVERJPACX-UHFFFAOYSA-N,CCCCCC(O)CC,-2.0171,0.161844789877337,4,G5,130.23099999999997,2.3376,40.439800000000005,9.0,1.0,1.0,1.0,5.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,2.8766225950797444,52.52932501298081,1,7742,training
-B-2581,"phosphorodithioic acid, s-[2-(ethylsulfonyl)ethy","InChI=1S/C6H15O4PS3/c1-4-14(7,8)6-5-13-11(12,9-2)10-3/h4-6H2,1-3H3",GAXMYYJSILFZLT-UHFFFAOYSA-N,CC[S](=O)(=O)CCS[P](=S)(OC)OC,-2.5415,0.0,1,G1,278.357,1.6716,65.08880000000003,14.0,6.0,0.0,8.0,7.0,86.0,0.0,0.0,0.0,0.0,52.60000000000001,94.58140293418244,4.02527025754518,292.1984776463023,1,7742,training
-B-2582,tripropylene glycol methyl ether,"InChI=1S/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3",HPFDGTFXAVIVTH-UHFFFAOYSA-N,COCC(C)OCC(C)OCC(C)O,0.6855,0.0,1,G1,206.282,0.8238000000000001,54.38480000000004,14.0,4.0,1.0,4.0,8.0,86.0,0.0,0.0,0.0,0.0,47.92,86.15859949811566,3.379510761201492,127.2904058281884,1,7742,training
-B-2584,"acetamide, n-(4-propoxyphenyl)-","InChI=1S/C11H15NO2/c1-3-8-14-11-6-4-10(5-7-11)12-9(2)13/h4-7H,3,8H2,1-2H3,(H,12,13)",WDRXFPOGKSGHFM-UHFFFAOYSA-N,CCCOc1ccc(NC(C)=O)cc1,-3.0557,0.0,1,G1,193.246,2.4338000000000006,56.53170000000004,14.0,2.0,1.0,3.0,4.0,76.0,1.0,0.0,0.0,1.0,38.33,84.0810432046387,2.543944627199978,292.660770563408,1,7742,training
-B-2586,"urea, 1-methyl-1-o-tolyl-","InChI=1S/C9H12N2O/c1-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,1-2H3,(H2,10,12)",IWYDNHDPJXFEOV-UHFFFAOYSA-N,CN(C(N)=O)c1ccccc1C,-0.4032,0.0,1,G1,164.20799999999997,1.5099200000000002,49.16540000000002,12.0,1.0,1.0,3.0,1.0,64.0,1.0,0.0,0.0,1.0,46.33,71.78747592994662,3.0227910918592995,296.33493892361565,1,7742,training
-B-2587,1-hexyl nitrate,"InChI=1S/C6H13NO3/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3",AGDYNDJUZRMYRG-UHFFFAOYSA-N,CCCCCCO[N+]([O-])=O,-3.1265,0.0,1,G1,147.174,1.775,37.0884,10.0,3.0,0.0,4.0,6.0,60.0,0.0,0.0,0.0,0.0,52.37,60.28452105129724,2.8385891218139165,94.99371845969098,1,7742,training
-B-2588,"urea, 1-ethyl-1-o-tolyl-","InChI=1S/C10H14N2O/c1-3-12(10(11)13)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H2,11,13)",DVVVPMHPSRJZQX-UHFFFAOYSA-N,CCN(C(N)=O)c1ccccc1C,-0.2096,0.0,1,G1,178.235,1.9000200000000005,53.78240000000002,13.0,1.0,1.0,3.0,2.0,70.0,1.0,0.0,0.0,1.0,46.33,78.15241804434324,3.0444220824956174,309.5479848465723,1,7742,training
-B-2589,"5-pyrimidineacetic acid, 1,2,3,4-tetrahydro-2,4-","InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",ZVGODTQUYAKZMK-UHFFFAOYSA-N,OC(=O)CC1=CNC(=O)NC1=O,-1.6287,0.0,1,G1,170.124,-1.3097,39.0232,12.0,3.0,3.0,6.0,2.0,64.0,1.0,0.0,0.0,1.0,103.01999999999998,65.87938336251051,3.1044192645580067,402.499379292522,1,7742,training
-B-2590,"1,2-pentanediol, 1-phenyl-2-propyl-","InChI=1S/C14H22O2/c1-3-10-14(16,11-4-2)13(15)12-8-6-5-7-9-12/h5-9,13,15-16H,3-4,10-11H2,1-2H3",FGVUALJOVZKHOH-UHFFFAOYSA-N,CCCC(O)(CCC)C(O)c1ccccc1,-2.648,0.0,1,G1,222.328,3.051300000000001,66.16760000000005,16.0,2.0,2.0,2.0,6.0,90.0,1.0,0.0,0.0,1.0,40.46,97.93940753906188,2.8611993264104183,288.8634680529688,1,7742,training
-B-2591,"1,2-hexanediol, 2-butyl-1phenyl-","InChI=1S/C16H26O2/c1-3-5-12-16(18,13-6-4-2)15(17)14-10-8-7-9-11-14/h7-11,15,17-18H,3-6,12-13H2,1-2H3",MGJOTHOXCFYBTC-UHFFFAOYSA-N,CCCCC(O)(CCCC)C(O)c1ccccc1,-3.2225,0.0,1,G1,250.382,3.831500000000003,75.40160000000006,18.0,2.0,2.0,2.0,8.0,102.0,1.0,0.0,0.0,1.0,40.46,110.6692917678551,2.8036545237207315,313.1286621786354,1,7742,training
-B-2592,"pyridine, 2,3,4,6-tetramethyl-","InChI=1S/C9H13N/c1-6-5-7(2)10-9(4)8(6)3/h5H,1-4H3",QBSVEFGWBSANTE-UHFFFAOYSA-N,Cc1cc(C)c(C)c(C)n1,-1.3069,0.0,1,G1,135.20999999999998,2.3152800000000004,43.18500000000002,10.0,1.0,0.0,1.0,0.0,54.0,1.0,0.0,0.0,1.0,12.89,62.11081955802991,3.310532874722407,227.900333363576,1,7742,training
-B-2598,"1,3-benzenedicarboxylic acid, 2-nitro-","InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)",CAHWDGJDQYAFHM-UHFFFAOYSA-N,OC(=O)c1cccc(C(O)=O)c1[N+]([O-])=O,-1.9901,0.0,1,G1,211.129,0.9912,47.01499999999999,15.0,4.0,2.0,7.0,3.0,78.0,1.0,0.0,0.0,1.0,117.74,82.72577477526953,3.55594512931231,420.1951582999609,1,7742,training
-B-2599,prynachlor,"InChI=1S/C12H12ClNO/c1-3-10(2)14(12(15)9-13)11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3",DGPBHERUGBOSFZ-UHFFFAOYSA-N,CC(C#C)N(C(=O)CCl)c1ccccc1,-2.6468,0.0,1,G1,221.687,2.2801,62.94300000000003,15.0,1.0,0.0,3.0,3.0,78.0,1.0,0.0,0.0,1.0,20.31,94.84490319486471,3.028043102993094,368.9585510919331,1,7742,training
-B-2600,"2-butanol, 3-chloro-2-methyl-","InChI=1S/C5H11ClO/c1-4(6)5(2,3)7/h4,7H,1-3H3",YYHQXKBKFKTDMP-UHFFFAOYSA-N,CC(Cl)C(C)(C)O,-0.2926,0.0,1,G1,122.59499999999998,1.3846,31.612799999999982,7.0,1.0,1.0,2.0,1.0,44.0,0.0,0.0,0.0,0.0,20.23,49.29651946449366,3.541196965079901,53.5907190016011,1,7742,training
-B-2601,"4,6-dinitro-biphenyl-3-ol","InChI=1S/C12H8N2O5/c15-12-6-9(8-4-2-1-3-5-8)10(13(16)17)7-11(12)14(18)19/h1-7,15H",XIAPTRBHEBTAOZ-UHFFFAOYSA-N,Oc1cc(c2ccccc2)c(cc1[N+]([O-])=O)[N+]([O-])=O,-4.4611,0.0,1,G1,260.205,2.8756000000000013,66.8516,19.0,5.0,1.0,7.0,3.0,96.0,2.0,0.0,0.0,2.0,106.51,106.5886825227566,2.7092922911430546,654.6693606605909,1,7742,training
-B-2603,2-(thiocyanatemethylthio)benzothiazole,"InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2",TUBQDCKAWGHZPF-UHFFFAOYSA-N,N#CSCSc1sc2ccccc2n1,-3.2803,0.0,1,G1,238.362,3.5601800000000017,63.54800000000003,14.0,5.0,0.0,5.0,3.0,70.0,2.0,0.0,0.0,2.0,36.68,94.3417628635826,2.1548975833021293,439.1069568869505,1,7742,training
-B-2604,"4-heptanol, 2-methyl-","InChI=1S/C8H18O/c1-4-5-8(9)6-7(2)3/h7-9H,4-6H2,1-3H3",QXPLZEKPCGUWEM-UHFFFAOYSA-N,CCCC(O)CC(C)C,-1.9079,0.0,1,G1,130.23099999999997,2.1935,40.369800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.151251388899732,59.58797503894244,1,7742,training
-B-2605,"benzoic acid, 5-bromo-2-chloro-","InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)/p-1",FGERXQWKKIVFQG-UHFFFAOYSA-M,[O-]C(=O)c1cc(Br)ccc1Cl,-1.952,0.0,1,G1,234.456,1.466,43.48250000000001,11.0,2.0,0.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,40.13,76.92291491865637,3.232208870305491,298.4920897763861,1,7742,training
-B-2608,di-sec-butanolamine,"InChI=1S/C8H19NO2/c1-3-7(10)5-9-6-8(11)4-2/h7-11H,3-6H2,1-2H3",KQIXMZWXFFHRAQ-UHFFFAOYSA-N,CCC(O)CNCC(O)CC,0.7925,0.0,1,G1,161.245,0.1177999999999995,45.46530000000002,11.0,3.0,3.0,3.0,6.0,68.0,0.0,0.0,0.0,0.0,52.49,68.43217551660585,3.1273714619787736,78.16124341503082,1,7742,training
-B-2609,isopentyl nitrate,"InChI=1S/C5H11NO3/c1-3-4-5(2)9-6(7)8/h5H,3-4H2,1-2H3",RWRBSYOTDDOXKC-UHFFFAOYSA-N,CCCC(C)O[N+]([O-])=O,-2.4809,0.0,1,G1,133.147,1.3833,32.44939999999999,9.0,3.0,0.0,4.0,4.0,54.0,0.0,0.0,0.0,0.0,52.37,53.91957893690064,3.259231489128124,94.2038970536883,1,7742,training
-B-2612,biopterin,"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)",LHQIJBMDNUYRAM-UHFFFAOYSA-N,CC(O)C(O)c1cnc2NC(=NC(=O)c2n1)N,-2.5301,0.28495,2,G3,237.219,-1.2905,59.00670000000001,17.0,7.0,4.0,8.0,2.0,90.0,2.0,0.0,0.0,2.0,138.01,95.17636621965654,2.619469435147292,609.0930819850536,1,7742,training
-B-2613,benzoylprop ethyl,"InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3",SLCGUGMPSUYJAY-UHFFFAOYSA-N,CCOC(=O)C(C)N(C(=O)c1ccccc1)c2ccc(Cl)c(Cl)c2,-4.2627,0.0,1,G1,366.24400000000014,4.591800000000004,95.80850000000004,24.0,3.0,0.0,6.0,5.0,126.0,2.0,0.0,0.0,2.0,46.61,150.4811055655018,2.4607081560570165,734.2986614084061,1,7742,training
-B-2614,tetrachlorvinphos,"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5+",UBCKGWBNUIFUST-BJMVGYQFSA-N,CO[P](=O)(OC)OC(=C/Cl)/c1cc(Cl)c(Cl)cc1Cl,-4.5221,0.0,1,G1,365.96400000000006,5.6015000000000015,78.01150000000003,19.0,4.0,0.0,9.0,5.0,106.0,1.0,0.0,0.0,1.0,44.760000000000005,130.30487981542154,3.195069219267893,538.5763442423938,1,7742,training
-B-2615,"acetamide, n-(4-ethoxyphenyl)-2-hydroxy-","InChI=1S/C10H13NO3/c1-2-14-9-5-3-8(4-6-9)11-10(13)7-12/h3-6,12H,2,7H2,1H3,(H,11,13)",UJUHYRDNSIRHHG-UHFFFAOYSA-N,CCOc1ccc(NC(=O)CO)cc1,-2.1058,0.0,1,G1,195.218,1.0161,53.32650000000002,14.0,3.0,2.0,4.0,4.0,76.0,1.0,0.0,0.0,1.0,58.56,82.51033484243811,2.589071736723409,294.74034991738114,1,7742,training
-B-2616,"acetic acid, bis(2-carboxyphenyl)-","InChI=1S/C16H12O6/c17-14(18)11-7-3-1-5-9(11)13(16(21)22)10-6-2-4-8-12(10)15(19)20/h1-8,13H,(H,17,18)(H,19,20)(H,21,22)",AOTLXSIYOKZSAI-UHFFFAOYSA-N,OC(=O)C(c1ccccc1C(O)=O)c2ccccc2C(O)=O,-2.4998,0.0,1,G1,300.266,2.2995,76.28140000000003,22.0,3.0,3.0,6.0,5.0,112.0,2.0,0.0,0.0,2.0,111.9,124.8155333398668,2.708249577708347,692.3061802544519,1,7742,training
-B-2618,"benzenepropanoic acid, 2-nitro-.beta.-oxo-","InChI=1S/C9H7NO5/c11-8(5-9(12)13)6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)",PJDGOXXKHPBMQA-UHFFFAOYSA-N,OC(=O)CC(=O)c1ccccc1[N+]([O-])=O,-1.8434,0.0,1,G1,209.157,1.2522,49.67970000000001,15.0,4.0,1.0,6.0,4.0,78.0,1.0,0.0,0.0,1.0,97.51,84.29648313747012,3.077424312421191,426.2658098661223,1,7742,training
-B-2619,bendiocarb,"InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)",XEGGRYVFLWGFHI-UHFFFAOYSA-N,CNC(=O)Oc1cccc2OC(C)(C)Oc12,-2.9338,0.4065999999999998,2,G3,223.22799999999995,1.9121,56.86070000000003,16.0,4.0,1.0,5.0,1.0,86.0,1.0,0.0,1.0,2.0,56.790000000000006,93.3023025101232,2.29808275403828,427.99278111223833,1,7742,training
-B-2620,anisomycin,"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1",YKJYKKNCCRKFSL-BFHYXJOUSA-N,COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1,-1.6075,0.0,1,G1,265.309,0.5020999999999994,70.04950000000004,19.0,5.0,2.0,5.0,4.0,104.0,1.0,1.0,1.0,2.0,67.78999999999999,112.07781737600222,2.0154233929330507,431.57703411778425,1,7742,training
-B-2621,"propanoic acid, 2,2,3,3-tetrafluoro-, sodium sal","InChI=1S/C3H2F4O2.Na/c4-1(5)3(6,7)2(8)9;/h1H,(H,8,9);/q;+1/p-1",SGUSXTMVKMPQKI-UHFFFAOYSA-M,[Na+].[O-]C(=O)C(F)(F)C(F)F,-0.8829,0.0,1,G1,168.021,-3.3592999999999984,15.958000000000002,10.0,2.0,0.0,7.0,2.0,54.0,0.0,0.0,0.0,0.0,40.13,75.50043234327943,0.0,125.67111131496571,1,7742,training
-B-2622,dimethamrtryne,"InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)",IKYICRRUVNIHPP-UHFFFAOYSA-N,CCNc1nc(NC(C)C(C)C)nc(SC)n1,-3.7082,0.0,1,G1,255.391,2.4817,73.69440000000003,17.0,6.0,2.0,6.0,6.0,96.0,1.0,0.0,0.0,1.0,62.73,107.23271837009068,2.861018206511757,355.7150689235082,1,7742,training
-B-2623,cyprazine,"InChI=1S/C9H14ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6-3-4-6/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14,15)",OOHIAOSLOGDBCE-UHFFFAOYSA-N,CC(C)Nc1nc(Cl)nc(NC2CC2)n1,-3.5185,0.5007499999999998,2,G2,227.699,1.9196,60.24040000000002,15.0,5.0,2.0,6.0,4.0,82.0,1.0,1.0,1.0,2.0,62.73,93.67715918928468,2.113182238669608,328.1059823484097,1,7742,training
-B-2624,prallethrin,"InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3/t14-,16?,17+/m0/s1",SMKRKQBMYOFFMU-DRXWIORDSA-N,CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(=C2C)CC#C)C1(C)C,-4.5746,0.0,1,G1,300.398,3.449200000000002,85.84600000000005,22.0,3.0,0.0,3.0,4.0,118.0,0.0,1.0,2.0,2.0,43.370000000000005,132.35315553699522,2.072272288421603,609.0817788358146,1,7742,training
-B-2625,"1h-purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dim","InChI=1S/C9H12N4O2/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2/h5H,4H2,1-3H3",RPOQNHMXOPWCEK-UHFFFAOYSA-N,CCn1cnc2N(C)C(=O)N(C)C(=O)c12,-0.7544,0.0,1,G1,208.221,-0.5464000000000002,55.88900000000001,15.0,6.0,0.0,6.0,1.0,80.0,2.0,0.0,0.0,2.0,61.82,85.39389913254594,3.112238371078967,631.8253673508915,1,7742,training
-B-2627,oxamyl,"InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-",KZAUOCCYDRDERY-UITAMQMPSA-N,CNC(=O)O\N=C(SC)\C(=O)N(C)C,0.1062,0.0,1,G1,219.266,0.1070999999999999,55.18470000000002,14.0,5.0,1.0,7.0,1.0,80.0,0.0,0.0,0.0,0.0,70.99999999999999,86.64766000831835,4.399365653142079,252.56457479341316,1,7742,training
-B-2628,"1h-purine-2,6-dione, 3,7-dihydro-7-(3-hydroxypro","InChI=1S/C10H14N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6,15H,3-5H2,1-2H3",QCGRMMZPZDAITA-UHFFFAOYSA-N,CN1C(=O)N(C)c2ncn(CCCO)c2C1=O,-0.1551,0.0,1,G1,238.24699999999996,-1.1839000000000002,61.91780000000002,17.0,7.0,1.0,7.0,3.0,92.0,2.0,0.0,0.0,2.0,82.05000000000001,96.55307499913856,2.766339791568492,664.4664514898798,1,7742,training
-B-2630,formetanate hydrochloride,"InChI=1S/C11H15N3O2.ClH/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3;/h4-8H,1-3H3,(H,12,15);1H",MYPKGPZHHQEODQ-UHFFFAOYSA-N,[H+].[Cl-].CNC(=O)Oc1cccc(c1)N=CN(C)C,0.5037,0.0,1,G1,257.721,-1.2572999999999988,64.47670000000002,17.0,3.0,1.0,6.0,3.0,94.0,1.0,0.0,0.0,1.0,53.93,108.37409098274712,0.0,399.62964438741056,1,7742,training
-B-2631,pirimiphos ethyl,"InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3",TZBPRYIIJAJUOY-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1cc(C)nc(n1)N(CC)CC,-4.9242,0.0,1,G1,333.3940000000001,3.307520000000002,88.49500000000005,21.0,7.0,0.0,8.0,9.0,120.0,1.0,0.0,0.0,1.0,56.71,131.6355755728964,3.040411648843268,487.5498709507596,1,7742,training
-B-2634,"octanedioic acid, 3,3,6,6-tetramethyl-","InChI=1S/C12H22O4/c1-11(2,7-9(13)14)5-6-12(3,4)8-10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)",XCPSWBNEOGUWCT-UHFFFAOYSA-N,CC(C)(CCC(C)(C)CC(O)=O)CC(O)=O,-3.1319,0.0,1,G1,230.304,2.7684000000000006,61.30160000000004,16.0,2.0,2.0,4.0,7.0,94.0,0.0,0.0,0.0,0.0,74.6,96.66512599067184,4.211230260443652,238.19232562657197,1,7742,training
-B-2635,n-hexyl nicotinoate,"InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3",RVYGVBZGSFLJKH-UHFFFAOYSA-N,CCCCCCOC(=O)c1cccnc1,-2.6538,0.0,1,G1,207.273,2.818700000000001,58.66150000000004,15.0,3.0,0.0,3.0,6.0,82.0,1.0,0.0,0.0,1.0,39.19,90.48071323077036,2.195736743827031,284.9334103555799,1,7742,training
-B-2636,"phosphonic acid, (1,6-hexanediylbis(nitrilobis(m","InChI=1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)",KIDJHPQACZGFTI-UHFFFAOYSA-N,O[P](O)(=O)CN(CCCCCCN(C[P](O)(O)=O)C[P](O)(O)=O)C[P](O)(O)=O,-1.5161,0.0,1,G1,492.2320000000001,-0.3084000000000004,99.5244,28.0,6.0,8.0,18.0,15.0,170.0,0.0,0.0,0.0,0.0,236.6,161.7490290807653,4.410264171931974,546.7908581305372,1,7742,training
-B-2637,"1h-purin-8-amine, n,n-dimethyl-","InChI=1S/C7H9N5/c1-12(2)7-10-5-3-8-4-9-6(5)11-7/h3-4H,1-2H3,(H,8,9,10,11)",WNLBOWJFJNZYPN-UHFFFAOYSA-N,CN(C)c1[nH]c2cncnc2n1,-1.3885,0.0,1,G1,163.18399999999997,0.4188999999999999,46.010700000000014,12.0,4.0,1.0,5.0,1.0,62.0,2.0,0.0,0.0,2.0,57.7,69.47088991408259,2.620326401241111,358.35099497901376,1,7742,training
-B-2638,"pteridine, 2,6,7-trimethyl-","InChI=1S/C9H10N4/c1-5-6(2)12-9-8(11-5)4-10-7(3)13-9/h4H,1-3H3",ZGWOCNDIGLJDDX-UHFFFAOYSA-N,Cc1ncc2nc(C)c(C)nc2n1,-1.1442,0.0,1,G1,174.207,1.34506,49.33900000000001,13.0,4.0,0.0,4.0,0.0,66.0,2.0,0.0,0.0,2.0,51.56,76.08648591820804,2.81148314052133,464.3665095200523,1,7742,training
-B-2639,"d-glucose, (aminocarbonyl)hydrazone","InChI=1S/C7H15N3O6/c8-7(16)10-9-1-3(12)5(14)6(15)4(13)2-11/h1,3-6,11-15H,2H2,(H3,8,10,16)/t3-,4+,5+,6+/m0/s1",NOUQGOYNEGWDCZ-SLPGGIOYSA-N,NC(=O)NN=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,-1.0041,0.0,1,G1,237.212,-3.9236,52.32410000000002,16.0,7.0,7.0,9.0,6.0,94.0,0.0,0.0,0.0,0.0,168.63,90.81680596194887,4.2091137290224685,248.27666252784252,1,7742,training
-B-2640,"5-pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-","InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",ZXYAAVBXHKCJJB-UHFFFAOYSA-N,OC(=O)C1=CNC(=O)NC1=O,-1.9381,0.0,1,G1,156.09699999999998,-1.2386,34.64269999999999,11.0,3.0,3.0,6.0,1.0,58.0,1.0,0.0,0.0,1.0,103.01999999999998,59.514441248113904,3.433954173266979,387.9591580824157,1,7742,training
-B-2642,triazophos,"InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3",AMFGTOFWMRQMEM-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1ncn(n1)c2ccccc2,-3.9049,0.0985500000000001,2,G3,313.319,2.9436000000000018,79.52400000000003,20.0,7.0,0.0,8.0,7.0,108.0,2.0,0.0,0.0,2.0,58.4,122.49571101278842,2.145092887186004,580.6433002445386,1,7742,training
-B-2643,"naphtho[2,3-c]furan-1(3h)-one, 3,3-dimethyl-","InChI=1S/C14H12O2/c1-14(2)12-8-10-6-4-3-5-9(10)7-11(12)13(15)16-14/h3-8H,1-2H3",RCRSAOBHVMTZFO-UHFFFAOYSA-N,CC1(C)OC(=O)c2cc3ccccc3cc12,-2.9844,0.0,1,G1,212.248,3.245300000000002,62.389500000000034,16.0,2.0,0.0,2.0,0.0,80.0,2.0,0.0,1.0,3.0,26.3,93.84207228484004,2.3810581534161024,596.7068727688994,1,7742,training
-B-2644,2-methyl-4-bromoacetanilide,"InChI=1S/C9H10BrNO/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)",IJZSFOIZVXCSFP-UHFFFAOYSA-N,CC(=O)Nc1ccc(Br)cc1C,-1.756,0.0,1,G1,228.089,2.715920000000001,53.18270000000002,12.0,1.0,1.0,3.0,1.0,64.0,1.0,0.0,0.0,1.0,29.1,80.10516135197996,2.9348021246299894,309.39688695312145,1,7742,training
-B-2645,"acetamide-2-chloro-n-(2,6-dimethylphenyl)-n-((2-","InChI=1S/C15H22ClNO2/c1-11(2)9-19-10-17(14(18)8-16)15-12(3)6-5-7-13(15)4/h5-7,11H,8-10H2,1-4H3",BIQOEDQVNIYWPQ-UHFFFAOYSA-N,CC(C)COCN(C(=O)CCl)c1c(C)cccc1C,-3.6822,0.0,1,G1,283.79900000000004,3.505340000000002,79.77900000000005,19.0,2.0,0.0,4.0,6.0,106.0,1.0,0.0,0.0,1.0,29.54,120.05404937570212,2.934185524729387,411.903792738549,1,7742,training
-B-2646,fenfuram,"InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)",JFSPBVWPKOEZCB-UHFFFAOYSA-N,Cc1occc1C(=O)Nc2ccccc2,-3.3037,0.0,1,G1,201.225,2.840320000000001,57.84020000000002,15.0,2.0,1.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,42.24,87.72409510208286,2.1481615627939488,459.4841753534303,1,7742,training
-B-2647,"hexanedioic acid, 3-butyl-","InChI=1S/C10H18O4/c1-2-3-4-8(7-10(13)14)5-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)",SYBIZQPCZZHMNO-UHFFFAOYSA-N,CCCCC(CCC(O)=O)CC(O)=O,-1.3974,0.0,1,G1,202.25,2.1323,52.13760000000003,14.0,2.0,2.0,4.0,8.0,82.0,0.0,0.0,0.0,0.0,74.6,83.93524176187859,3.831950489575949,188.5610197166408,1,7742,training
-B-2650,"4(1h)-pteridinone, 6,7-diphenyl-","InChI=1S/C18H12N4O/c23-18-16-17(19-11-20-18)22-15(13-9-5-2-6-10-13)14(21-16)12-7-3-1-4-8-12/h1-11H,(H,19,20,22,23)",UMUYUDSQRKTBKA-UHFFFAOYSA-N,O=C1N=CNc2nc(c3ccccc3)c(nc12)c4ccccc4,-3.1766,0.0,1,G1,300.321,3.0471000000000013,88.82570000000001,23.0,4.0,1.0,5.0,2.0,110.0,4.0,0.0,0.0,4.0,71.53,131.26737008719007,2.090303573599732,1027.0030755455875,1,7742,training
-B-2651,"phenol, 2-iodo-6-methyl-","InChI=1S/C7H7IO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3",GZZUGNNHSZONTO-UHFFFAOYSA-N,Cc1cccc(I)c1O,-1.8378,0.0,1,G1,234.036,2.3052200000000007,45.560800000000015,9.0,1.0,1.0,2.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,67.85241710713322,3.2478347337367026,199.9061775999341,1,7742,training
-B-2652,"2,5-dichlorodiphenyl ether",InChI=1S/C12H8Cl2O/c13-9-6-7-11(14)12(8-9)15-10-4-2-1-3-5-10/h1-8H,VITXVDNQHXYQSK-UHFFFAOYSA-N,Clc1ccc(Cl)c(Oc2ccccc2)c1,-4.9703,0.0,1,G1,239.10100000000003,4.785700000000002,62.97800000000002,15.0,1.0,0.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,9.23,98.20857500883125,2.28073295107281,454.43422798064194,1,7742,training
-B-2653,"3,4',5-trichlorodiphenyl ether",InChI=1S/C12H7Cl3O/c13-8-1-3-11(4-2-8)16-12-6-9(14)5-10(15)7-12/h1-7H,CCEZFZGXWFJQEF-UHFFFAOYSA-N,Clc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1,-5.5201,0.0,1,G1,273.546,5.4391000000000025,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.5118412357129,2.2301061936003337,473.8671014776177,1,7742,training
-B-2654,chlormephos,"InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3",QGTYWWGEWOBMAK-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCCl,-3.5924,0.0,1,G1,234.71,3.213400000000002,55.84800000000003,11.0,4.0,0.0,6.0,6.0,68.0,0.0,0.0,0.0,0.0,18.46,81.8943286648809,3.908471949775869,120.66966981975612,1,7742,training
-B-2656,"acetic acid, (2,4-dinitrophenoxy)-","InChI=1S/C8H6N2O7/c11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16/h1-3H,4H2,(H,11,12)",OWEDBRWCJFWVFZ-UHFFFAOYSA-N,OC(=O)COc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,-1.9369,0.0,1,G1,242.143,0.9664,52.8816,17.0,6.0,1.0,9.0,5.0,90.0,1.0,0.0,0.0,1.0,132.81,93.53653987503642,3.0834034339869945,484.7620802594193,1,7742,training
-B-2658,"2,4-d, isooctyl ester","InChI=1S/C16H22Cl2O3/c1-3-5-6-12(4-2)10-21-16(19)11-20-15-8-7-13(17)9-14(15)18/h7-9,12H,3-6,10-11H2,1-2H3",QZSFJRIWRPJUOH-UHFFFAOYSA-N,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,-7.0122,0.0,1,G1,333.255,5.131800000000005,86.22200000000005,21.0,3.0,0.0,5.0,9.0,118.0,1.0,0.0,0.0,1.0,35.53,136.0759692762839,2.329795846341474,449.14827114518977,1,7742,training
-B-2659,hexene - mixture of isomers,"InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+",RYPKRALMXUUNKS-HWKANZROSA-N,CCC\C=C\C,-3.2262,0.0,1,G1,84.16199999999999,2.3626000000000005,29.721999999999984,6.0,0.0,0.0,0.0,2.0,36.0,0.0,0.0,0.0,0.0,0.0,39.874358567628335,2.65809993624902,35.302968908806456,1,7742,training
-B-2660,dipropylene glycol,"InChI=1S/C6H14O3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3",QYSXYAURTRCDJU-UHFFFAOYSA-N,CCC(O)OC(O)CC,0.8723,0.0,1,G1,134.17499999999998,0.4598,33.68059999999999,9.0,3.0,2.0,3.0,4.0,56.0,0.0,0.0,0.0,0.0,49.69,55.26597433371149,3.2230469044906185,57.32331253245204,1,7742,training
-B-2661,"benzenesulfonamide, 4-(mannopyranosylamino)-","InChI=1S/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11+,12?/m1/s1",RMCYKIOWPVOBJX-IKQSSVLVSA-N,N[S](=O)(=O)c1ccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1,-0.9801,0.0,1,G1,334.35,-2.4541999999999984,75.2051,22.0,8.0,6.0,10.0,4.0,124.0,1.0,1.0,1.0,2.0,162.34,126.55623366367418,2.1214388593009184,604.4057160228713,1,7742,training
-B-2662,mcpa-thioethyl,"InChI=1S/C11H13ClO2S/c1-3-15-11(13)7-14-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3",AZFKQCNGMSSWDS-UHFFFAOYSA-N,CCSC(=O)COc1ccc(Cl)cc1C,-5.027,0.0,1,G1,244.743,3.3069200000000016,64.82300000000002,15.0,3.0,0.0,4.0,4.0,82.0,1.0,0.0,0.0,1.0,26.3,98.95755727327756,2.5396182727640744,352.4412000308171,1,7742,training
-B-2663,1-<hydroxyimino-(seqtrans)>-1-phenyl-acetone,"InChI=1S/C9H9NO2/c1-7(11)9(10-12)8-5-3-2-4-6-8/h2-6,12H,1H3/b10-9+",YQHWURFNAULYNW-MDZDMXLPSA-N,CC(=O)C(=N\O)/c1ccccc1,-2.3676,0.0,1,G1,163.176,1.4539,45.44650000000002,12.0,3.0,1.0,3.0,2.0,62.0,1.0,0.0,0.0,1.0,49.66,70.33134630026466,3.053374849386149,303.5643909481188,1,7742,training
-B-2664,thiazafluron,"InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)",BBJPZPLAZVZTGR-UHFFFAOYSA-N,CNC(=O)N(C)c1sc(nn1)C(F)(F)F,-2.0584,0.0391999999999999,2,G3,240.21,1.3325,47.7697,15.0,4.0,1.0,9.0,1.0,84.0,1.0,0.0,0.0,1.0,58.120000000000005,86.90710854042652,2.894631590511528,363.50413445942536,1,7742,training
-B-2666,hydroxycinnamic acid,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4-",KKSDGJDHHZEWEP-PLNGDYQASA-N,OC(=O)\C=C/c1cccc(O)c1,-2.099,0.0,1,G1,164.16,1.49,44.776600000000016,12.0,2.0,2.0,3.0,2.0,62.0,1.0,0.0,0.0,1.0,57.53,69.58661603493832,2.826395262966909,315.3046159437918,1,7742,training
-B-2667,dowanol tpm,"InChI=1S/C10H22O4/c1-8(5-11)14-10(3)7-13-9(2)6-12-4/h8-11H,5-7H2,1-4H3",GVZNXUAPPLHUOM-UHFFFAOYSA-N,COCC(C)OCC(C)OC(C)CO,0.6855,0.0,1,G1,206.282,0.8238000000000001,54.38480000000004,14.0,4.0,1.0,4.0,8.0,86.0,0.0,0.0,0.0,0.0,47.92,86.15859949811568,3.4706387663275087,129.2904058281884,1,7742,training
-B-2669,fosamine ammonium salt,"InChI=1S/C3H8NO4P.H3N/c1-2-8-9(6,7)3(4)5;/h2H2,1H3,(H2,4,5)(H,6,7);1H3",OTSAMNSACVKIOJ-UHFFFAOYSA-N,[NH4+].CCO[P]([O-])(=O)C(N)=O,0.7693,0.0,1,G1,170.105,0.0311999999999997,34.8007,10.0,4.0,2.0,7.0,3.0,62.0,0.0,0.0,0.0,0.0,128.95000000000002,58.47701781567661,0.0,158.5816934986334,1,7742,training
-B-2671,"1,4-naphthalenedione, 2-(methylthio)-","InChI=1S/C11H8O2S/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3",GGFFBRRZAKLGFX-UHFFFAOYSA-N,CSC1=CC(=O)c2ccccc2C1=O,-4.4651,0.0,1,G1,204.25,2.3125,56.70100000000002,14.0,3.0,0.0,3.0,1.0,70.0,1.0,0.0,1.0,2.0,34.14,86.0068337312193,2.607225421618922,446.3556829761196,1,7742,training
-B-2674,profluralin,"InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3",ITVQAKZNYJEWKS-UHFFFAOYSA-N,CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,-6.5407,0.0,1,G1,347.293,4.148200000000004,79.9808,24.0,5.0,0.0,10.0,7.0,132.0,1.0,1.0,1.0,2.0,89.51999999999998,134.9075002051223,2.647319126416257,624.1501312526185,1,7742,training
-B-2676,cresyl diphenyl phosphate,"InChI=1S/C19H17O4P/c1-16-12-14-19(15-13-16)23-24(20,21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15H,1H3",OJUZRFGUKHQNJX-UHFFFAOYSA-N,Cc1ccc(O[P](=O)(Oc2ccccc2)Oc3ccccc3)cc1,-6.1517,0.0,1,G1,340.31500000000005,5.6399200000000045,93.55350000000004,24.0,4.0,0.0,5.0,6.0,122.0,3.0,0.0,0.0,3.0,44.760000000000005,140.8007800090174,1.869696795166848,771.5052289362925,1,7742,training
-B-2677,"phosphoric acid, bis(methylphenyl) phenyl ester","InChI=1S/C20H19O4P/c1-16-12-14-19(15-13-16)23-25(21,22-18-9-4-3-5-10-18)24-20-11-7-6-8-17(20)2/h3-15H,1-2H3",DAZHWGHCARQALS-UHFFFAOYSA-N,Cc1ccc(O[P](=O)(Oc2ccccc2)Oc3ccccc3C)cc1,-6.3733,0.0,1,G1,354.3420000000001,5.948340000000005,98.29050000000004,25.0,4.0,0.0,5.0,6.0,128.0,3.0,0.0,0.0,3.0,44.760000000000005,147.165722123414,1.9057935088714708,875.7127072498573,1,7742,training
-B-2679,hexachlorobiphenyl,InChI=1S/C12H4Cl6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H,RUEIBQJFGMERJD-UHFFFAOYSA-N,Clc1ccccc1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-8.0133,0.0,1,G1,360.88200000000006,7.274,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.848874224816376,591.2000798683472,1,7742,training
-B-2680,"phosphoric acid, diethyl 2-methylpropyl ester","InChI=1S/C8H19O4P/c1-5-10-13(9,11-6-2)12-7-8(3)4/h8H,5-7H2,1-4H3",VAUVEZMZAPNZOT-UHFFFAOYSA-N,CCO[P](=O)(OCC)OCC(C)C,-1.1765,0.0,1,G1,210.21,2.8401000000000014,51.64850000000004,13.0,4.0,0.0,5.0,7.0,80.0,0.0,0.0,0.0,0.0,44.760000000000005,80.18409219160151,3.993597833750557,159.52696184669043,1,7742,training
-B-2681,"pentanoic acid, 4-oxo-3-(phenylmethylene)-","InChI=1S/C12H12O3/c1-9(13)11(8-12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15)",BNQYXFAVUMPZFG-UHFFFAOYSA-N,CC(=O)C(CC(O)=O)=Cc1ccccc1,-1.6111,0.0,1,G1,204.225,2.1337,57.35280000000003,15.0,2.0,1.0,3.0,4.0,78.0,1.0,0.0,0.0,1.0,54.37,88.04873072597591,2.9404586486889475,390.58807572015945,1,7742,training
-B-2683,"4(1h)-pyrimidinone, 5-bromo-2-phenyl-","InChI=1S/C10H7BrN2O/c11-8-6-12-9(13-10(8)14)7-4-2-1-3-5-7/h1-6H,(H,12,13,14)",MWZGHIGOSHTXGY-UHFFFAOYSA-N,BrC1=CNC(=NC1=O)c2ccccc2,-3.4792,0.0,1,G1,251.083,2.1994,57.99370000000001,14.0,2.0,1.0,4.0,1.0,70.0,2.0,0.0,0.0,2.0,45.75,88.95686299313915,2.5393077873022483,492.9752269483679,1,7742,training
-B-2686,"butanoic acid, 1,2-ethanediylbis(oxy-2,1-ethaned","InChI=1S/C14H26O6/c1-3-5-13(15)19-11-9-17-7-8-18-10-12-20-14(16)6-4-2/h3-12H2,1-2H3",AJMJPGWUPHIMKQ-UHFFFAOYSA-N,CCCC(=O)OCCOCCOCCOC(=O)CCC,-1.5598,0.0,1,G1,290.356,1.7061999999999995,73.37200000000006,20.0,6.0,0.0,6.0,13.0,118.0,0.0,0.0,0.0,0.0,71.06,120.26072363310053,3.1326645017212487,228.0486833279507,1,7742,training
-B-2687,"3-pyridinecarboxamide, n-[(phenylamino)carbonyl]","InChI=1S/C13H11N3O2/c17-12(10-5-4-8-14-9-10)16-13(18)15-11-6-2-1-3-7-11/h1-9H,(H2,15,16,17,18)",QSHWUEPEDUMMBW-UHFFFAOYSA-N,O=C(NC(=O)c1cccnc1)Nc2ccccc2,-3.3825,0.0,1,G1,241.25,2.0435,67.16390000000003,18.0,3.0,2.0,5.0,2.0,90.0,2.0,0.0,0.0,2.0,71.09,103.86079810260436,1.9436440347490536,540.6775191913209,1,7742,training
-B-2691,tetradecanol,"InChI=1S/C14H30O/c1-3-5-6-7-8-9-10-11-13-14(15)12-4-2/h14-15H,3-13H2,1-2H3",HRDGAIGDKJXHIU-UHFFFAOYSA-N,CCCCCCCCCCC(O)CCC,-5.837000000000001,0.0,1,G1,214.393,4.678200000000004,68.14180000000006,15.0,1.0,1.0,1.0,11.0,92.0,0.0,0.0,0.0,0.0,20.23,96.27773226718148,2.977345817787324,111.90632784293422,1,7742,training
-B-2693,tetrachlorophthalide,InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2,NMWKWBPNKPGATC-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl,-5.0365,0.0,1,G1,271.914,3.9706,55.6015,14.0,2.0,0.0,6.0,0.0,74.0,1.0,0.0,1.0,2.0,26.3,99.6435884318383,2.839800155260925,441.7027991713152,1,7742,training
-B-2694,ethychlozate,"InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14)",GLPZEHFBLBYFHN-UHFFFAOYSA-N,CCOC(=O)Cc1[nH]nc2ccc(Cl)cc12,-3.0256,0.0,1,G1,238.674,2.3219000000000003,61.44070000000002,16.0,3.0,1.0,5.0,3.0,84.0,2.0,0.0,0.0,2.0,54.98,97.54843163561644,2.3036607238603297,521.678961590002,1,7742,training
-B-2695,quinonamid,"InChI=1S/C12H6Cl3NO3/c13-7-8(16-12(19)11(14)15)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,11H,(H,16,19)",ZIEWAMOXCOLNSJ-UHFFFAOYSA-N,ClC(Cl)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O,-5.0261,0.0,1,G1,318.54300000000006,2.4359,71.61870000000002,19.0,3.0,1.0,7.0,2.0,98.0,1.0,0.0,1.0,2.0,63.24,122.86984878454751,2.458501831672648,622.4005526183553,1,7742,training
-B-2696,diisooctyl phthalate,"InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3",IJFPVINAQGWBRJ-UHFFFAOYSA-N,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,-6.6375,0.0,1,G1,390.5640000000003,6.433000000000007,113.61900000000009,28.0,4.0,0.0,4.0,14.0,158.0,1.0,0.0,0.0,1.0,52.60000000000001,170.55049583773726,2.388879530306986,526.7228097510647,1,7742,training
-B-2698,"2-butanone, 3-ethoxy-1,1-dihydroxy-; or kethoxal","InChI=1S/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3",YRCRRHNVYVFNTM-UHFFFAOYSA-N,CCOC(C)C(=O)C(O)O,-0.1707,0.0,1,G1,148.15800000000002,-0.7088,34.32059999999999,10.0,4.0,2.0,4.0,4.0,60.0,0.0,0.0,0.0,0.0,66.76,59.42749643375525,3.7051934500944976,110.3154437621596,1,7742,training
-B-2699,"1,1'-biphenyl, octabromo-",InChI=1S/C12H2Br8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H,NDRKXFLZSRHAJE-UHFFFAOYSA-N,Brc1ccc(c(Br)c1Br)c2c(Br)c(Br)c(Br)c(Br)c2Br,-9.351,0.0,1,G1,785.38,9.4536,113.478,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,183.4288781706919,2.874714246655958,678.3291147319976,1,7742,training
-B-2700,isopropyl phenyl diphenyl phosphate,"InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3",JJXNVYMIYBNZQX-UHFFFAOYSA-N,CC(C)c1ccccc1O[P](=O)(Oc2ccccc2)Oc3ccccc3,-5.2239,0.0,1,G1,368.369,6.454900000000006,102.90550000000005,26.0,4.0,0.0,5.0,7.0,134.0,3.0,0.0,0.0,3.0,44.760000000000005,153.53066423781056,1.9374096013392923,833.2825186987144,1,7742,training
-B-2701,"2h-purine-2-thione, 1,3-dihydro-","InChI=1S/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)",HDBQZGJWHMCXIL-UHFFFAOYSA-N,S=C1Nc2nc[nH]c2C=N1,-2.5803,0.0,1,G1,152.18200000000002,1.0154899999999998,39.07339999999999,10.0,3.0,2.0,5.0,0.0,50.0,2.0,0.0,0.0,2.0,57.36,61.339952262290886,2.990320309898347,400.9401973912069,1,7742,training
-B-2702,"2,6-dinitro-biphenyl-3-ol","InChI=1S/C12H8N2O5/c15-10-7-6-9(13(16)17)11(12(10)14(18)19)8-4-2-1-3-5-8/h1-7,15H",RAHRBPFKDAZSCJ-UHFFFAOYSA-N,Oc1ccc(c(c2ccccc2)c1[N+]([O-])=O)[N+]([O-])=O,-3.7164,0.0,1,G1,260.205,2.875600000000002,66.8516,19.0,5.0,1.0,7.0,3.0,96.0,2.0,0.0,0.0,2.0,106.51,106.5886825227566,2.849219805063256,654.6693606605909,1,7742,training
-B-2703,chloromethiuron,"InChI=1S/C10H13ClN2S/c1-7-6-8(11)4-5-9(7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",IBZZDPVVVSNQOY-UHFFFAOYSA-N,CN(C)C(=S)Nc1ccc(Cl)cc1C,-3.6604,0.0,1,G1,228.748,2.9068200000000006,66.09670000000003,14.0,1.0,1.0,4.0,1.0,76.0,1.0,0.0,0.0,1.0,15.27,94.86291390498135,2.821792429202683,349.9752768616324,1,7742,training
-B-2704,"2,6-dichlorodiphenyl ether",InChI=1S/C12H8Cl2O/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8H,IRLZOQDGEAEIPX-UHFFFAOYSA-N,Clc1cccc(Cl)c1Oc2ccccc2,-5.0605,0.0,1,G1,239.101,4.785700000000002,62.97800000000003,15.0,1.0,0.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,9.23,98.20857500883125,2.3241297489229016,434.1842279806418,1,7742,training
-B-2705,bioresmethrin,"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3",VEMKTZHHVJILDY-UHFFFAOYSA-N,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,-6.0524,0.4492500000000001,2,G3,338.44700000000006,5.1520000000000055,97.94400000000007,25.0,3.0,0.0,3.0,6.0,132.0,2.0,1.0,1.0,3.0,39.44,149.2417651062343,1.5422099361914814,763.57983714686,1,7742,training
-B-2706,"1,2-dithiane-3,6-dicarboxylic acid, cis-","InChI=1S/C6H8O4S2/c7-5(8)3-1-2-4(6(9)10)12-11-3/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",NQRRVGBUZRSXRF-ZXZARUISSA-N,OC(=O)[C@@H]1CC[C@@H](SS1)C(O)=O,-1.1709,0.0,1,G1,208.26,1.0679999999999998,47.26360000000001,12.0,4.0,2.0,6.0,2.0,68.0,0.0,1.0,1.0,1.0,74.6,77.11582428784307,2.3927770801931003,175.72476622436804,1,7742,training
-B-2710,dinitramine,"InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3",OFDYMSKSGFSLLM-UHFFFAOYSA-N,CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,-5.4668,0.9529,2,G2,322.243,2.9502000000000006,72.72619999999999,22.0,6.0,1.0,11.0,5.0,122.0,1.0,0.0,0.0,1.0,115.54000000000002,122.15839571247436,3.926692551025889,614.3352259724758,1,7742,training
-B-2712,benzoximate,"InChI=1S/C18H18ClNO5/c1-4-20(25-18(22)12-8-6-5-7-9-12)17(21)15-14(23-2)11-10-13(19)16(15)24-3/h5-11H,4H2,1-3H3",HOERQTQCTISLFR-UHFFFAOYSA-N,CCN(OC(=O)c1ccccc1)C(=O)c2c(OC)ccc(Cl)c2OC,-4.0837,0.0,1,G1,363.797,3.591300000000002,93.12400000000004,25.0,5.0,0.0,7.0,5.0,132.0,2.0,0.0,0.0,2.0,65.07000000000001,150.35896829711186,2.342111865414857,763.5617836423708,1,7742,training
-B-2713,atenolol,"InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)",METKIMKYRPQLGS-UHFFFAOYSA-N,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,-1.3016,0.2758,2,G3,266.34099999999995,0.4521,73.98090000000003,19.0,4.0,3.0,5.0,8.0,106.0,1.0,0.0,0.0,1.0,84.57999999999998,113.30999399703728,2.346203475304779,390.18247960279086,1,7742,training
-B-2714,"propanediamide, 2,2-diethyl-","InChI=1S/C7H14N2O2/c1-3-7(4-2,5(8)10)6(9)11/h3-4H2,1-2H3,(H2,8,10)(H2,9,11)",IYZYMNZTUFOYHR-UHFFFAOYSA-N,CCC(CC)(C(N)=O)C(N)=O,-1.1992,0.0,1,G1,158.20099999999996,-0.2366,41.4038,11.0,2.0,2.0,4.0,4.0,64.0,0.0,0.0,0.0,0.0,86.18,65.93172930832216,4.755466586015747,157.27938714610153,1,7742,training
-B-2715,Mecarphon,"InChI=1S/C7H14NO4PS2/c1-8(7(10)11-2)6(9)5-15-13(4,14)12-3/h5H2,1-4H3",PUTUPQVEMBRCAG-UHFFFAOYSA-N,COC(=O)N(C)C(=O)CS[P](C)(=S)OC,-1.9563,0.0,1,G1,271.3,1.5301,64.85100000000003,15.0,6.0,0.0,8.0,4.0,88.0,0.0,0.0,0.0,0.0,55.84,98.3171542789561,4.1585381289277885,296.7147721971237,1,7742,training
-B-2717,hexadecanol,"InChI=1S/C16H34O/c1-3-5-6-7-8-9-10-11-12-13-15-16(17)14-4-2/h16-17H,3-15H2,1-2H3",JIMMILCKVYOFET-UHFFFAOYSA-N,CCCCCCCCCCCCC(O)CCC,-6.7708,0.0,1,G1,242.44699999999995,5.458400000000006,77.37580000000007,17.0,1.0,1.0,1.0,13.0,104.0,0.0,0.0,0.0,0.0,20.23,109.0076164959747,2.981381133365294,133.48686830125578,1,7742,training
-B-2718,"1-naphthalenecarboxamide, n-hydroxy-n-phenyl-","InChI=1S/C17H13NO2/c19-17(18(20)14-9-2-1-3-10-14)16-12-6-8-13-7-4-5-11-15(13)16/h1-12,20H",MDPNINYZZKJMBC-UHFFFAOYSA-N,ON(c1ccccc1)C(=O)c2cccc3ccccc23,-3.9433,0.0,1,G1,263.296,3.8758000000000017,78.98600000000003,20.0,2.0,1.0,3.0,2.0,98.0,3.0,0.0,0.0,3.0,40.54,116.20473199361396,2.050760819672157,747.7945663294147,1,7742,training
-B-2719,"benzamide, n-hydroxy-n-1-naphthalenyl-","InChI=1S/C17H13NO2/c19-17(14-8-2-1-3-9-14)18(20)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,20H",PZBPQFNCQFUIOP-UHFFFAOYSA-N,ON(C(=O)c1ccccc1)c2cccc3ccccc23,-3.3065,0.0,1,G1,263.29600000000005,3.8758000000000026,78.98600000000005,20.0,2.0,1.0,3.0,2.0,98.0,3.0,0.0,0.0,3.0,40.54,116.20473199361396,2.049692341781129,747.7945663294146,1,7742,training
-B-2720,"benzamide, 3,5-dinitro-n-phenyl-n-hydroxy-","InChI=1S/C13H9N3O6/c17-13(14(18)10-4-2-1-3-5-10)9-6-11(15(19)20)8-12(7-9)16(21)22/h1-8,18H",CHBUFRFETPYQCI-UHFFFAOYSA-N,ON(c1ccccc1)C(=O)c2cc(cc(c2)[N+]([O-])=O)[N+]([O-])=O,-3.6367,0.0,1,G1,303.23,2.5390000000000006,74.78880000000001,22.0,6.0,1.0,9.0,4.0,112.0,2.0,0.0,0.0,2.0,126.82000000000002,122.82901890687832,2.4459363196811,714.4455764164542,1,7742,training
-B-2721,"acetic acid, [(aminothioxomethyl)thio]-","InChI=1S/C3H5NO2S2/c4-3(7)8-1-2(5)6/h1H2,(H2,4,7)(H,5,6)",KXMZHKOZDQLZMO-UHFFFAOYSA-N,NC(=S)SCC(O)=O,-0.7482,0.0,1,G1,151.21200000000002,0.0478,36.8792,8.0,3.0,2.0,5.0,2.0,46.0,0.0,0.0,0.0,0.0,63.32,56.24667207844538,3.1818458670936187,99.85105031544944,1,7742,training
-B-2722,"glycine, n-(dithiocarboxy)-, n-ester with mercap","InChI=1S/C5H7NO4S2/c7-3(8)1-6-5(11)12-2-4(9)10/h1-2H2,(H,6,11)(H,7,8)(H,9,10)",FKNJURNHJJFOFH-UHFFFAOYSA-N,OC(=O)CNC(=S)SCC(O)=O,-1.3011,0.0,1,G1,209.248,-0.2366999999999999,48.33030000000001,12.0,4.0,3.0,7.0,4.0,68.0,0.0,0.0,0.0,0.0,86.63,78.14228364607371,3.467235170058121,185.62490075425816,1,7742,training
-B-2723,"benzamide, n-[2-(1h-imidazol-4-yl)ethyl]-","InChI=1S/C12H13N3O/c16-12(10-4-2-1-3-5-10)14-7-6-11-8-13-9-15-11/h1-5,8-9H,6-7H2,(H,13,15)(H,14,16)",DAUCLDROLUGJDY-UHFFFAOYSA-N,O=C(NCCc1c[nH]cn1)c2ccccc2,-0.634,0.0,1,G1,215.256,1.3822,61.066900000000025,16.0,2.0,2.0,4.0,4.0,82.0,2.0,0.0,0.0,2.0,57.78,93.72351635436344,1.8058515602791252,436.552136965409,1,7742,training
-B-2724,isodecyl diphenyl phosphate,"InChI=1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3",RYUJRXVZSJCHDZ-UHFFFAOYSA-N,CC(C)CCCCCCCO[P](=O)(Oc1ccccc1)Oc2ccccc2,-5.7165,0.9129292636500002,2,G2,390.46,7.265700000000007,110.23850000000006,27.0,4.0,0.0,5.0,13.0,148.0,2.0,0.0,0.0,2.0,44.760000000000005,163.02816483252278,1.8204571177531328,627.7268373621044,1,7742,training
-B-2727,ethiofencarb,"InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)",HEZNVIYQEUHLNI-UHFFFAOYSA-N,CCSCc1ccccc1OC(=O)NC,-2.0927,0.0,1,G1,225.313,2.6579000000000006,63.36170000000004,15.0,3.0,1.0,4.0,4.0,82.0,1.0,0.0,0.0,1.0,38.33,94.20415323000394,2.717126876654733,328.1188895793997,1,7742,training
-B-2729,ethidimuron,"InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)",KCOCSOWTADCKOL-UHFFFAOYSA-N,CC[S](=O)(=O)c1sc(nn1)N(C)C(=O)NC,-1.945,0.0,1,G1,264.332,0.1073,60.49450000000002,16.0,6.0,1.0,9.0,3.0,90.0,1.0,0.0,0.0,1.0,92.26,97.40084282783104,3.0029010418899187,481.5763082605954,1,7742,training
-B-2730,"propanoic acid, 2-(2,4,5-trichlorophenoxy)-, (r)","InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)/t4-/m1/s1",ZLSWBLPERHFHIS-SCSAIBSYSA-N,C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(O)=O,-3.1295,0.0,1,G1,269.511,3.4987000000000013,59.197800000000015,15.0,2.0,1.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,46.53,101.50532922507848,2.9526811232485635,392.4341135811158,1,7742,training
-B-2735,etofenamate,"InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2",XILVEPYQJIOVNB-UHFFFAOYSA-N,OCCOCCOC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F,-5.3633,0.0,1,G1,369.33900000000006,3.6147000000000022,89.35600000000004,26.0,5.0,2.0,8.0,8.0,140.0,2.0,0.0,0.0,2.0,67.78999999999999,147.90746471558094,2.080043168351528,734.371299421136,1,7742,training
-B-2736,"pteridine, 4-methoxy-","InChI=1S/C7H6N4O/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3",KCCOKUSVNPDIBJ-UHFFFAOYSA-N,COc1ncnc2nccnc12,-1.113,0.0,1,G1,162.15200000000002,0.4283999999999998,41.68000000000001,12.0,5.0,0.0,5.0,1.0,60.0,2.0,0.0,0.0,2.0,60.790000000000006,68.47014691892171,2.7909670297392646,398.0334383297276,1,7742,training
-B-2737,zolone,"InChI=1S/C12H16NO4PS2/c1-3-15-18(19,16-4-2)20-9-13-10-7-5-6-8-11(10)17-12(13)14/h5-8H,3-4,9H2,1-2H3",YAAFKGCBOCRHIF-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCN1C(=O)Oc2ccccc12,-5.1905,0.0,1,G1,333.37100000000004,3.5827000000000018,85.60200000000003,20.0,7.0,0.0,8.0,7.0,110.0,2.0,0.0,0.0,2.0,53.6,125.7152920074609,2.2180333944982813,671.3923135374083,1,7742,training
-B-2738,benzo(a)fluorene,"InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2",HKMTVMBEALTRRR-UHFFFAOYSA-N,C1c2ccccc2c3ccc4ccccc4c13,-6.678,0.0,1,G1,216.283,4.411000000000003,72.19000000000004,17.0,0.0,0.0,0.0,0.0,80.0,3.0,0.0,1.0,4.0,0.0,100.52927281816358,2.108386555401141,722.9398740759323,1,7742,training
-B-2741,cafaminol,"InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3",ZGNRRVAPHPANFI-UHFFFAOYSA-N,CN(CCO)c1nc2N(C)C(=O)N(C)C(=O)c2n1C,-0.6488,0.0,1,G1,267.289,-1.600799999999999,71.55180000000003,19.0,8.0,1.0,8.0,3.0,104.0,2.0,0.0,0.0,2.0,85.28999999999999,108.67785078373852,2.8473944073478066,739.3393312866176,1,7742,training
-B-2746,3-methyl-2-heptanol,"InChI=1S/C8H18O/c1-4-5-6-7(2)8(3)9/h7-9H,4-6H2,1-3H3",SZERMVMTUUAYML-UHFFFAOYSA-N,CCCCC(C)C(C)O,-2.0578,0.1688999999999999,2,G3,130.231,2.1935000000000007,40.369800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.1552800835051924,59.58797503894244,1,7742,training
-B-2748,"benzo[a]pyrene, 5-methyl-","InChI=1S/C21H14/c1-13-11-16-7-4-6-14-9-10-18-17-8-3-2-5-15(17)12-19(13)21(18)20(14)16/h2-12H,1H3",JQANOYBJRYYFQI-UHFFFAOYSA-N,Cc1cc2cccc3ccc4c5ccccc5cc1c4c23,-8.5224,0.0,1,G1,266.343,6.045620000000003,92.38900000000004,21.0,0.0,0.0,0.0,0.0,98.0,5.0,0.0,0.0,5.0,0.0,122.50202824096998,2.247306136171312,1132.5000637406122,1,7742,training
-B-2750,heptachloronaphthalene,InChI=1S/C10HCl7/c11-2-1-3(12)6(13)5-4(2)7(14)9(16)10(17)8(5)15/h1H,QYEGXUUXWMKHHS-UHFFFAOYSA-N,Clc1cc(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl,-8.775,0.0,1,G1,369.2890000000001,7.4136,79.018,17.0,0.0,0.0,7.0,0.0,90.0,2.0,0.0,0.0,2.0,0.0,132.23593123940384,3.16510241661846,632.8126224571631,1,7742,training
-B-2753,"9-octadecenoic acid, 12-(sulfooxy)-, (z)-","InChI=1S/C18H34O6S/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23)/b12-9-",CYKFQSXTIVGYDT-XFXZXTDPSA-N,CCCCCCC(C\C=C/CCCCCCCC(O)=O)O[S](O)(=O)=O,-0.5781,0.0,1,G1,378.531,4.906400000000003,98.89240000000008,25.0,4.0,2.0,7.0,17.0,148.0,0.0,0.0,0.0,0.0,100.9,152.16060490823298,3.856793660217174,458.18674861846006,1,7742,training
-B-2757,"succinamic acid, 3-amino-2-hydroxy-","InChI=1S/C4H8N2O4/c5-1(3(6)8)2(7)4(9)10/h1-2,7H,5H2,(H2,6,8)(H,9,10)",XTAAXERUXNEDCQ-UHFFFAOYSA-N,NC(C(O)C(O)=O)C(N)=O,-1.1494,0.0,1,G1,148.11799999999997,-2.755500000000001,30.812400000000004,10.0,4.0,4.0,6.0,3.0,58.0,0.0,0.0,0.0,0.0,126.64,56.42537046952435,4.069511908932011,139.33658100079688,1,7742,training
-B-2758,"2(1h)-pyrimidinone, 4-amino-5-ethyl-","InChI=1S/C6H9N3O/c1-2-4-3-8-6(10)9-5(4)7/h3H,2H2,1H3,(H3,7,8,9,10)",CZJGCEGNCSGRBI-UHFFFAOYSA-N,CCC1=CNC(=O)N=C1N,-1.0197,0.0,1,G1,139.15799999999996,-0.0855,38.64809999999999,10.0,3.0,2.0,4.0,1.0,54.0,1.0,0.0,0.0,1.0,71.77,58.101996107239685,3.194770634674176,278.5665722044581,1,7742,training
-B-2760,"2,3,3',4,4'-pentachloro-1,1'-biphenyl",InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H,WIDHRBRBACOVOY-UHFFFAOYSA-N,Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl,-7.9823,0.5111743103438942,3,G4,326.437,6.6206000000000005,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.607376582541065,577.348938365776,1,7742,training
-B-2761,"1,2-dithiane-3,6-dicarboxylic acid, trans-","InChI=1S/C6H8O4S2/c7-5(8)3-1-2-4(6(9)10)12-11-3/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1",NQRRVGBUZRSXRF-QWWZWVQMSA-N,OC(=O)[C@H]1CC[C@@H](SS1)C(O)=O,-1.5241,0.0,1,G1,208.26,1.0679999999999998,47.26360000000001,12.0,4.0,2.0,6.0,2.0,68.0,0.0,1.0,1.0,1.0,74.6,77.11582428784307,2.3927770801931003,175.72476622436804,1,7742,training
-B-2762,"3,3',4,4',5,5'-pcb",InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H,ZHLICBPIXDOFFG-UHFFFAOYSA-N,Clc1cc(cc(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2,-8.8498,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.625182066053657,518.4500798683472,1,7742,training
-B-2764,m-bromocinnamic acid,"InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+",YEMUSDCFQUBPAL-SNAWJCMRSA-N,OC(=O)/C=C/c1cccc(Br)c1,-2.636,0.0,1,G1,227.057,2.546900000000001,50.81180000000002,12.0,1.0,1.0,3.0,2.0,62.0,1.0,0.0,0.0,1.0,37.3,78.65992988838367,2.826395262966909,318.05950344595533,1,7742,training
-B-2766,"1,1'-biphenyl, 2,2',3,3',4,4',6,6'-octachloro-",InChI=1S/C12H2Cl8/c13-3-1-5(15)9(17)11(19)7(3)8-4(14)2-6(16)10(18)12(8)20/h1-2H,YPDBBDKYNWRFMF-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,-9.1,0.0,1,G1,429.77200000000016,8.580799999999998,91.95799999999998,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.9146271406144,2.895968700830221,646.0791147319976,1,7742,training
-B-2767,2-ethylacetanilide,"InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",ZXOVAGUQXNXKHF-UHFFFAOYSA-N,CCc1ccccc1NC(C)=O,-1.5906,0.0,1,G1,163.21999999999997,2.2074,50.12370000000003,12.0,1.0,1.0,2.0,2.0,64.0,1.0,0.0,0.0,1.0,29.1,72.60255586073521,2.8889412995372648,280.9219978261821,1,7742,training
-B-2768,endosulfan (beta),"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8?,19?/m0/s1",RDYMFSUJUZBWLH-VQDHCCOSSA-N,ClC1=C(Cl)C2(Cl)[C@@H]3CO[S](=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl,-5.9563,0.0,1,G1,406.9290000000001,3.689800000000001,77.36340000000001,19.0,3.0,0.0,10.0,0.0,108.0,0.0,2.0,3.0,3.0,35.53,141.7906412262262,2.187726044332392,470.1834139056276,1,7742,training
-B-2769,fluchloralin,"InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3",MNFMIVVPXOGUMX-UHFFFAOYSA-N,CCCN(CCCl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,-5.5968,0.5228999999999999,2,G2,355.70000000000005,3.977000000000003,77.97680000000001,23.0,5.0,0.0,11.0,7.0,128.0,1.0,0.0,0.0,1.0,89.51999999999998,133.48671335673995,3.699377936225601,568.699086225864,1,7742,training
-B-2770,"3,3',5,5'-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H,UTMWFJSRHLYRPY-UHFFFAOYSA-N,Clc1cc(Cl)cc(c1)c2cc(Cl)cc(Cl)c2,-8.3748,0.0825999999999993,2,G3,291.992,5.967200000000002,71.918,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.5749093159100207,444.5371240740592,1,7742,training
-B-2771,"2,3,5,6-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H,BLAYIQLVUNIICD-UHFFFAOYSA-N,Clc1cc(Cl)c(Cl)c(c2ccccc2)c1Cl,-7.25,0.0,1,G1,291.9920000000001,5.967200000000002,71.918,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.7015622330877,2.740855577250552,494.0371240740592,1,7742,training
-B-2773,butralin,"InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3",SPNQRCTZKIBOAX-UHFFFAOYSA-N,CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,-5.4703,0.0,1,G1,295.339,4.010900000000003,81.82650000000002,21.0,5.0,1.0,7.0,5.0,116.0,1.0,0.0,0.0,1.0,98.31,123.20675366327744,3.588145946501451,528.8229269026048,1,7742,training
-B-2774,"ethanone, 1-(3,4,5-trihydroxyphenyl)-","InChI=1S/C8H8O4/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2-3,10-12H,1H3",IBKQQKPQRYUGBJ-UHFFFAOYSA-N,CC(=O)c1cc(O)c(O)c(O)c1,-1.4711,0.0,1,G1,168.14799999999997,1.0059999999999998,41.44090000000002,12.0,4.0,3.0,4.0,1.0,64.0,1.0,0.0,0.0,1.0,77.76,68.70551070492198,3.306535412749064,306.8248996548373,1,7742,training
-B-2775,isopropalin,"InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3",NEKOXWSIMFDGMA-UHFFFAOYSA-N,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(C)C)[N+]([O-])=O,-6.4491,0.0204500000000003,2,G3,309.36600000000004,4.252800000000004,86.63480000000003,22.0,5.0,0.0,7.0,8.0,122.0,1.0,0.0,0.0,1.0,89.51999999999998,129.78166726426937,3.6210484465888126,516.7136957630747,1,7742,training
-B-2776,"phosphorohydrazidic acid, diphenyl ester","InChI=1S/C12H13N2O3P/c13-14-18(15,16-11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h1-10H,13H2,(H,14,15)",OTRWTWZSLKFJGX-UHFFFAOYSA-N,NN[P](=O)(Oc1ccccc1)Oc2ccccc2,-2.2373,0.0,1,G1,264.221,2.7158000000000007,69.06960000000004,18.0,4.0,2.0,6.0,5.0,94.0,2.0,0.0,0.0,2.0,73.58,105.09462647753638,2.1376638619969057,488.033490976561,1,7742,training
-B-2778,methyl phenylsulfonyl acetate,"InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3",NLEAIFBNKPYTGN-UHFFFAOYSA-N,COC(=O)C[S](=O)(=O)c1ccccc1,-1.1406,0.0,1,G1,214.242,0.6333000000000001,50.51080000000003,14.0,4.0,0.0,5.0,3.0,76.0,1.0,0.0,0.0,1.0,60.440000000000005,82.42669517402405,2.928226466735241,407.6979116691517,1,7742,training
-B-2779,"l-alanine, n-[(ethylthio)thioxomethyl]-","InChI=1S/C6H11NO2S2/c1-3-11-6(10)7-4(2)5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)/t4-/m0/s1",WCIZDTOYENGUEG-BYPYZUCNSA-N,CCSC(=S)N[C@@H](C)C(O)=O,-0.9613,0.0,1,G1,193.293,1.0871,50.96350000000002,11.0,3.0,2.0,5.0,3.0,64.0,0.0,0.0,0.0,0.0,49.33,75.55146990823054,3.6598886651041695,160.66127285260654,1,7742,training
-B-2780,"1,2,3-benzenetricarboxylic acid, 5-bromo-","InChI=1S/C9H5BrO6/c10-3-1-4(7(11)12)6(9(15)16)5(2-3)8(13)14/h1-2H,(H,11,12)(H,13,14)(H,15,16)",JSTKTNCNRDMHRQ-UHFFFAOYSA-N,OC(=O)c1cc(Br)cc(C(O)=O)c1C(O)=O,-1.4481,0.0,1,G1,289.03700000000003,1.5437,55.0199,16.0,3.0,3.0,7.0,3.0,84.0,1.0,0.0,0.0,1.0,111.9,97.2610446250475,3.6715095917744094,457.7677320309344,1,7742,training
-B-2781,"1,1-bis(p-meo-ph)-2-nitropropane","InChI=1S/C17H19NO4/c1-12(18(19)20)17(13-4-8-15(21-2)9-5-13)14-6-10-16(22-3)11-7-14/h4-12,17H,1-3H3",PFPRAVYUXJWMGK-UHFFFAOYSA-N,COc1ccc(cc1)C(C(C)[N+]([O-])=O)c2ccc(OC)cc2,-4.5446,0.0,1,G1,301.34200000000004,3.5009000000000023,84.28740000000005,22.0,4.0,0.0,5.0,6.0,116.0,2.0,0.0,0.0,2.0,61.6,129.19327407905757,2.4199933677152,574.6121268665264,1,7742,training
-B-2782,dimefuron,"InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)",DHWRNDJOGMTCPB-UHFFFAOYSA-N,CN(C)C(=O)Nc1ccc(N2N=C(OC2=O)C(C)(C)C)c(Cl)c1,-4.3258,0.0,1,G1,338.7950000000001,2.869900000000001,88.51570000000002,23.0,5.0,1.0,8.0,2.0,124.0,2.0,0.0,0.0,2.0,80.37,138.39114868808775,2.371095244437111,786.7501690547151,1,7742,training
-B-2783,cumylphenyl diphenyl phosphate,"InChI=1S/C27H25O4P/c1-21(2)23-18-24(22-12-6-3-7-13-22)20-27(19-23)31-32(28,29-25-14-8-4-9-15-25)30-26-16-10-5-11-17-26/h3-21H,1-2H3",KMLCDKUGVGTGBJ-UHFFFAOYSA-N,CC(C)c1cc(O[P](=O)(Oc2ccccc2)Oc3ccccc3)cc(c1)c4ccccc4,-6.8485,0.0,1,G1,444.4670000000001,8.121900000000007,128.3415,32.0,4.0,0.0,5.0,8.0,162.0,4.0,0.0,0.0,4.0,44.760000000000005,188.5877584438746,1.7208848299528194,1146.7811912285329,1,7742,training
-B-2784,"2-propenoic acid, 7-bromo-5-chloro-8-quinolinyl","InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2",YDNLKBDXQCHOTH-UHFFFAOYSA-N,Clc1cc(Br)c(OC(=O)C=C)c2ncccc12,-4.7168,0.0,1,G1,312.55,3.7421000000000015,70.28500000000001,17.0,3.0,0.0,5.0,2.0,86.0,2.0,0.0,0.0,2.0,39.19,111.18382010525792,2.6857347800330613,612.7222724681442,1,7742,training
-B-2786,dipropylene glycol methyl ether,"InChI=1S/C7H16O3/c1-6(4-8)10-5-7(2)9-3/h6-8H,4-5H2,1-3H3",CUDYYMUUJHLCGZ-UHFFFAOYSA-N,COC(C)COC(C)CO,0.8292,1.50002703225,2,G2,148.202,0.4186999999999999,38.9708,10.0,3.0,1.0,3.0,5.0,62.0,0.0,0.0,0.0,0.0,38.69,61.950227925418965,3.1681741287467013,65.25147089005418,1,7742,training
-B-2787,orbencarb,"InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3",LLLFASISUZUJEQ-UHFFFAOYSA-N,CCN(CC)C(=O)SCc1ccccc1Cl,-4.031000000000001,0.0,1,G1,257.786,4.035000000000004,71.06400000000004,16.0,2.0,0.0,4.0,4.0,88.0,1.0,0.0,0.0,1.0,20.31,105.96878782837068,2.517561791459273,352.6269263952092,1,7742,training
-B-2788,prothiophos,"InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3",FITIWKDOCAUBQD-UHFFFAOYSA-N,CCCS[P](=S)(OCC)Oc1ccc(Cl)cc1Cl,-6.693,0.0,1,G1,345.25300000000004,5.776400000000003,85.75000000000004,18.0,4.0,0.0,7.0,7.0,102.0,1.0,0.0,0.0,1.0,18.46,127.25468909782658,2.8510032626884056,443.0514311382,1,7742,training
-B-2789,butocarboxim,"InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-",SFNPDDSJBGRXLW-UITAMQMPSA-N,CNC(=O)O\N=C(\C)C(C)SC,-0.7353,0.0,1,G1,190.268,1.4698,51.62670000000003,12.0,4.0,1.0,5.0,3.0,70.0,0.0,0.0,0.0,0.0,50.69,76.72630423807122,3.912237963056304,182.24518934974515,1,7742,training
-B-2790,butoxycarboxim,"InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+",CTJBHIROCMPUKL-WEVVVXLNSA-N,CNC(=O)O\N=C(/C)C(C)[S](C)(=O)=O,-0.0267,0.0,1,G1,222.266,0.1513999999999999,52.95550000000003,14.0,5.0,1.0,7.0,3.0,82.0,0.0,0.0,0.0,0.0,84.82999999999998,83.22859259449255,4.473265368176582,333.5989576594264,1,7742,training
-B-2792,"acetic acid, 2,2',2''-[methylidynetris(thio)]tri","InChI=1S/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)",ZBNBQISDCFIEQC-UHFFFAOYSA-N,OC(=O)CSC(SCC(O)=O)SCC(O)=O,-1.4243,0.0,1,G1,286.352,0.7233999999999999,64.06940000000002,16.0,6.0,3.0,9.0,9.0,92.0,0.0,0.0,0.0,0.0,111.9,104.16550134702427,3.9848881650459993,226.05379063646248,1,7742,training
-B-2793,"2,2',3,4,4',5,5'-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H,WBHQEUPUMONIKF-UHFFFAOYSA-N,Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-8.0115,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.761979214703,663.8579666719705,1,7742,training
-B-2794,"2,2',3,3',4,4',5-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H,RMPWIIKNWPVWNG-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-8.0566,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.768496895571185,663.8579666719705,1,7742,training
-B-2795,"dl-alanine, n-(2-chlorophenyl)-","InChI=1S/C9H10ClNO2/c1-6(9(12)13)11-8-5-3-2-4-7(8)10/h2-6,11H,1H3,(H,12,13)",AWRNWLYWQPIEDM-UHFFFAOYSA-N,CC(Nc1ccccc1Cl)C(O)=O,-2.3271,0.0,1,G1,199.63699999999997,2.225,52.172500000000014,13.0,2.0,2.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,49.33,81.33511372541629,2.742841851112674,314.2379407824652,1,7742,training
-B-2796,tebutam,"InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3",RJKCKKDSSSRYCB-UHFFFAOYSA-N,CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,-2.4704,0.0,1,G1,233.355,3.4697000000000022,71.58300000000006,17.0,1.0,0.0,2.0,3.0,94.0,1.0,0.0,0.0,1.0,20.31,104.63723791931358,2.8515011521990226,362.2582515335872,1,7742,training
-B-2797,"butanoic acid, 4-(benzoylamino)-","InChI=1S/C11H13NO3/c13-10(14)7-4-8-12-11(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,14)",BOZHPKGNNJPZKV-UHFFFAOYSA-N,OC(=O)CCCNC(=O)c1ccccc1,-1.2025,0.0,1,G1,207.22900000000004,1.2812,55.64500000000002,15.0,2.0,2.0,4.0,5.0,80.0,1.0,0.0,0.0,1.0,66.4,87.92325382737161,2.2822700986859936,334.9460875329806,1,7742,training
-B-2800,sulprofos,"InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3",JXHJNEJVUNHLKO-UHFFFAOYSA-N,CCCS[P](=S)(OCC)Oc1ccc(SC)cc1,-6.0171,0.0,1,G1,322.457,5.191500000000004,87.51100000000005,18.0,5.0,0.0,6.0,8.0,102.0,1.0,0.0,0.0,1.0,18.46,123.13620878382513,2.718332393655078,394.81392577347697,1,7742,training
-B-2801,"benzoic acid, 5-chloro-2-hydroxy-4-methyl-","InChI=1S/C8H7ClO3/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3,10H,1H3,(H,11,12)",PNBKMRRXXVGPTJ-UHFFFAOYSA-N,Cc1cc(O)c(cc1Cl)C(O)=O,-3.1248,0.0,1,G1,186.594,2.05222,44.81310000000001,12.0,2.0,2.0,4.0,1.0,64.0,1.0,0.0,0.0,1.0,57.53,74.21454317960765,3.3258841466405986,333.3200121526738,1,7742,training
-B-2803,bilanafos,"InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1",GINJFDRNADDBIN-FXQIFTODSA-N,C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P](C)(O)=O)C(O)=O,0.4904,0.0,1,G1,323.286,-1.301999999999997,76.05390000000003,21.0,5.0,5.0,10.0,8.0,122.0,0.0,0.0,0.0,0.0,158.82,122.2775911987684,4.333580514898264,449.2395199455363,1,7742,training
-B-2806,piroxicam,"InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,20H,1H3,(H,16,17)/b15-13+",LDJVNWFKNMYYNT-FYWRMAATSA-N,CN1C(=C(/O)Nc2ccccn2)/C(=O)c3ccccc3[S]1(=O)=O,-4.1586,0.0,1,G1,331.35300000000007,1.7376,83.23580000000004,23.0,6.0,2.0,8.0,2.0,118.0,2.0,0.0,1.0,3.0,99.6,132.49870717684678,2.134568458812449,907.329049686318,1,7742,training
-B-2807,fenbufen,"InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)",ZPAKPRAICRBAOD-UHFFFAOYSA-N,OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2,-5.0609,0.0,1,G1,254.28500000000005,3.4011000000000022,73.07830000000004,19.0,2.0,1.0,3.0,5.0,96.0,2.0,0.0,0.0,2.0,54.37,111.065543735431,2.104032513583576,570.7028578552715,1,7742,training
-B-2810,phosdiphen,"InChI=1S/C14H11Cl4O4P/c1-2-20-23(19,21-13-5-3-9(15)7-11(13)17)22-14-6-4-10(16)8-12(14)18/h3-8H,2H2,1H3",HEMINMLPKZELPP-UHFFFAOYSA-N,CCO[P](=O)(Oc1ccc(Cl)cc1Cl)Oc2ccc(Cl)cc2Cl,-5.774,0.0,1,G1,416.0240000000001,6.902600000000002,93.41250000000002,23.0,4.0,0.0,9.0,6.0,124.0,2.0,0.0,0.0,2.0,44.760000000000005,153.3216928248766,2.2909129330295976,696.0522799954015,1,7742,training
-B-2811,"2,2',3,4'-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-7-4-5-8(11(15)6-7)9-2-1-3-10(14)12(9)16/h1-6H,ALFHIHDQSYXSGP-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2cccc(Cl)c2Cl,-6.6813,0.0,1,G1,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.632549823314152,534.5371240740591,1,7742,training
-B-2812,2-methyl-3-hexyne,"InChI=1S/C7H12/c1-4-5-6-7(2)3/h7H,4H2,1-3H3",POBOUPFSQKXZFZ-UHFFFAOYSA-N,CCC#CC(C)C,-2.7448,0.0,1,G1,96.17299999999996,2.0558,32.90499999999999,7.0,0.0,0.0,0.0,0.0,40.0,0.0,0.0,0.0,0.0,0.0,45.92812910606846,3.236502566584802,79.946770165178,1,7742,training
-B-2813,isothioate,"InChI=1S/C7H17O2PS3/c1-7(2)12-5-6-13-10(11,8-3)9-4/h7H,5-6H2,1-4H3",SPCNPOWOBZQWJK-UHFFFAOYSA-N,CO[P](=S)(OC)SCCSC(C)C,-3.4288,0.0,1,G1,260.386,3.3785000000000016,68.35500000000003,13.0,5.0,0.0,6.0,7.0,80.0,0.0,0.0,0.0,0.0,18.46,94.44405669215767,3.56446061233354,167.12058989012377,1,7742,training
-B-2814,"9-octadecenoic acid, 12-(sulfooxy)-","InChI=1S/C18H34O6S/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23)",CYKFQSXTIVGYDT-UHFFFAOYSA-N,CCCCCCC(CC=CCCCCCCCC(O)=O)O[S](O)(=O)=O,-0.5781,0.0,1,G1,378.531,4.906400000000003,98.89240000000008,25.0,4.0,2.0,7.0,17.0,148.0,0.0,0.0,0.0,0.0,100.9,152.16060490823298,3.856793660217174,458.18674861846006,1,7742,training
-B-2815,1-hexadecanol,"InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3",BXWNKGSJHAJOGX-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCO,-6.7697,0.659963877995112,6,G4,242.44699999999992,5.460000000000006,77.39780000000006,17.0,1.0,1.0,1.0,14.0,104.0,0.0,0.0,0.0,0.0,20.23,109.00761649597472,2.846262262649495,108.69358616951132,1,7742,training
-B-2817,tiocarbazil,"InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3",PHSUVQBHRAWOQD-UHFFFAOYSA-N,CCC(C)N(C(C)CC)C(=O)SCc1ccccc1,-5.0484,0.0,1,G1,279.449,4.938800000000005,84.47800000000005,19.0,2.0,0.0,3.0,6.0,106.0,1.0,0.0,0.0,1.0,20.31,121.12529005907544,2.618166876903707,369.59513992621424,1,7742,training
-B-2818,"benzamide, 2-amino-3,5-dichloro-","InChI=1S/C7H6Cl2N2O/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H2,11,12)",PRKRQUUATBDWTL-UHFFFAOYSA-N,NC(=O)c1cc(Cl)cc(Cl)c1N,-2.0814,0.0,1,G1,205.044,1.6745,49.3923,12.0,2.0,2.0,5.0,1.0,64.0,1.0,0.0,0.0,1.0,69.11,79.2441811817261,3.3738590108748685,338.423415200434,1,7742,training
-B-2819,ribavirin,"InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1",IWUCXVSUMQZMFG-AFCXAGJDSA-N,NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,-0.2355,0.0,1,G1,244.207,-3.0114999999999994,51.54930000000002,17.0,8.0,4.0,9.0,3.0,94.0,1.0,1.0,1.0,2.0,143.72000000000003,95.43976537340616,2.1949092649276896,421.8029666398912,1,7742,training
-B-2821,"benzoic acid, 4-amino-, nonyl ester","InChI=1S/C16H25NO2/c1-2-3-4-5-6-7-8-13-19-16(18)14-9-11-15(17)12-10-14/h9-12H,2-8,13,17H2,1H3",KKGIDNSPWHBLLE-UHFFFAOYSA-N,CCCCCCCCCOC(=O)c1ccc(N)cc1,-6.0,0.0,1,G1,263.381,4.176200000000003,79.12990000000005,19.0,3.0,1.0,3.0,9.0,106.0,1.0,0.0,0.0,1.0,52.32,115.69578229002644,2.0584145644197127,359.5166119504802,1,7742,training
-B-2822,validamycin,"InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1",JARYYMUOCXVXNK-CSLFJTBJSA-N,OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O,0.3032,0.0,1,G1,497.49400000000014,-6.752699999999988,109.74750000000002,34.0,14.0,12.0,14.0,7.0,198.0,0.0,2.0,3.0,3.0,253.01999999999992,194.47957862537103,1.7259477537384007,693.378919983711,1,7742,training
-B-2823,metoprolol,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,COCCc1ccc(OCC(O)CNC(C)C)cc1,-1.1992,0.0,1,G1,267.369,1.6132,76.66250000000005,19.0,4.0,2.0,4.0,9.0,108.0,1.0,0.0,0.0,1.0,50.72,115.28706854388426,2.285695819256649,337.7488527229999,1,7742,training
-B-2824,"benzamide, n-hydroxy-2-iodo-n-phenyl-","InChI=1S/C13H10INO2/c14-12-9-5-4-8-11(12)13(16)15(17)10-6-2-1-3-7-10/h1-9,17H",STYDGEPZWWDNEI-UHFFFAOYSA-N,ON(c1ccccc1)C(=O)c2ccccc2I,-3.5304,0.0,1,G1,339.13199999999995,3.327200000000002,74.19700000000002,17.0,2.0,1.0,4.0,2.0,86.0,2.0,0.0,0.0,2.0,40.54,112.78490558292236,2.3037464741242686,527.9524885546249,1,7742,training
-B-2826,"dl-phenylalanine, n-(aminocarbonyl)-","InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/p-1/t8-/m0/s1",IPWQOZCSQLTKOI-QMMMGPOBSA-M,NC(=O)N[C@@H](Cc1ccccc1)C([O-])=O,-2.0958,0.0,1,G1,207.209,-0.9841000000000006,51.660100000000014,15.0,3.0,2.0,5.0,4.0,80.0,1.0,0.0,0.0,1.0,95.25,86.89820240998772,2.67014653802804,350.94495041448823,1,7742,training
-B-2827,"pyrido[3,2-d]pyrimidin-4(1h)-one","InChI=1S/C7H5N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4H,(H,9,10,11)",FSKYZRCACCHDGR-UHFFFAOYSA-N,O=C1N=CNc2cccnc12,-2.0656,0.0,1,G1,147.13699999999994,0.3181,40.15870000000001,11.0,3.0,1.0,4.0,0.0,54.0,2.0,0.0,0.0,2.0,58.64,61.93353369411547,3.0307899009392414,429.3837739325197,1,7742,training
-B-2828,"2',3,5-trichlorobiphenyl",InChI=1S/C12H7Cl3/c13-9-5-8(6-10(14)7-9)11-3-1-2-4-12(11)15/h1-7H,GXVMAQACUOSFJF-UHFFFAOYSA-N,Clc1cc(Cl)cc(c1)c2ccccc2Cl,-6.2999,0.0,1,G1,257.547,5.313800000000002,66.90800000000002,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.5897403321770627,471.7259470533523,1,7742,training
-B-2829,"acetamide, 2,2-dichloro-n,n-di-2-propenyl-","InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2",YRMLFORXOOIJDR-UHFFFAOYSA-N,ClC(Cl)C(=O)N(CC=C)CC=C,-1.6193,0.0,1,G1,208.088,1.9907,52.46800000000002,12.0,1.0,0.0,4.0,5.0,68.0,0.0,0.0,0.0,0.0,20.31,82.44252798824778,4.165769165773525,169.89667380414838,1,7742,training
-B-2830,1-chloro-2-nitropropane,"InChI=1S/C3H6ClNO2/c1-3(2-4)5(6)7/h3H,2H2,1H3/t3-/m0/s1",FPJNQQRSBJPGHM-VKHMYHEASA-N,C[C@@H](CCl)[N+]([O-])=O,-1.1887,0.0,1,G1,123.539,0.8904000000000001,27.176399999999997,7.0,2.0,0.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,43.14,46.42537720600424,3.3434170589539605,75.33515884998701,1,7742,training
-B-2832,heptachlorodibenzo-p-dioxin,InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H,WCLNVRQZUKYVAI-UHFFFAOYSA-N,Clc1cc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl,-11.4795,0.1645308144053537,3,G5,425.3090000000002,8.1584,88.102,21.0,2.0,0.0,9.0,0.0,110.0,2.0,0.0,1.0,3.0,18.46,153.8326202192172,2.271270332623313,788.3961265209693,1,7742,training
-B-2833,etacelasil,"InChI=1S/C11H25ClO6Si/c1-13-5-8-16-19(11-4-12,17-9-6-14-2)18-10-7-15-3/h4-11H2,1-3H3",SLZWEMYSYKOWCG-UHFFFAOYSA-N,COCCO[Si](CCCl)(OCCOC)OCCOC,-1.1029,0.0,1,G1,316.8540000000001,1.1531,74.76500000000006,19.0,6.0,0.0,8.0,14.0,116.0,0.0,0.0,0.0,0.0,55.38000000000001,121.12418260782046,4.373733767178668,171.4948987286046,1,7742,training
-B-2834,perfluidone,"InChI=1S/C14H12F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9,18H,1H3",WHTBVLXUSXVMEV-UHFFFAOYSA-N,Cc1cc(ccc1N[S](=O)(=O)C(F)(F)F)[S](=O)(=O)c2ccccc2,-3.8009,0.0,1,G1,379.381,3.0893200000000016,81.67030000000001,24.0,4.0,1.0,10.0,4.0,130.0,2.0,0.0,0.0,2.0,80.31,136.65102422094262,2.415896290197079,953.2592296776228,1,7742,training
-B-2835,"5-pyrimidinecarboxylic aicd, 1,2,3,4-tetrahydro-","InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)",FQFSHLBWRUOCPX-UHFFFAOYSA-N,CCOC(=O)C1=CNC(=S)NC1=O,-2.0985,0.0,1,G1,200.219,0.6091899999999999,48.2039,13.0,4.0,2.0,6.0,2.0,70.0,1.0,0.0,0.0,1.0,74.95,78.76089510137909,3.093472663374378,420.2360982921891,1,7742,training
-B-2836,"d-glutamine, n2-l-leucyl-","InChI=1S/C11H21N3O4/c1-6(2)5-7(12)10(16)14-8(11(17)18)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8+/m0/s1",JYOAXOMPIXKMKK-JGVFFNPUSA-N,CC(C)C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(O)=O,-1.5687,0.0,1,G1,259.306,-0.8052999999999981,65.42530000000002,18.0,4.0,4.0,7.0,8.0,104.0,0.0,0.0,0.0,0.0,135.51000000000002,105.89711580175644,4.3528785501659,317.4101859627742,1,7742,training
-B-2838,"acetic acid, (2-bromo-4,6-dimethylphenoxy)-","InChI=1S/C10H11BrO3/c1-6-3-7(2)10(8(11)4-6)14-5-9(12)13/h3-4H,5H2,1-2H3,(H,12,13)",XISIDZGSQIHSIK-UHFFFAOYSA-N,Cc1cc(C)c(OCC(O)=O)c(Br)c1,-3.1234,0.0,1,G1,259.099,2.5293400000000004,56.74680000000002,14.0,2.0,1.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,90.8280202644714,2.908171775988023,337.3798978826766,1,7742,training
-B-2839,etrimfos,"InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3",FGIWFCGDPUIBEZ-UHFFFAOYSA-N,CCOc1cc(O[P](=S)(OC)OC)nc(CC)n1,-3.8638,0.0,1,G1,292.297,2.3338,71.51000000000003,18.0,7.0,0.0,8.0,7.0,102.0,1.0,0.0,0.0,1.0,62.7,111.8944607890101,3.002764092936546,435.88589799433663,1,7742,training
-B-2841,penbutolol,"InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1",KQXKVJAGOJTNJS-OAHLLOKOSA-N,CC(C)(C)NC[C@@H](O)COc1ccccc1C2CCCC2,-1.6195,0.0,1,G1,291.4350000000001,3.472000000000002,86.90850000000005,21.0,3.0,2.0,3.0,6.0,118.0,1.0,1.0,1.0,2.0,41.49,128.26251850403798,1.8766515218979216,433.08962111922807,1,7742,training
-B-2842,"2,2',3,4',5',6-pcb",InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H,LKHLFUVHHXCNJH-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1Cl)c2cc(Cl)c(Cl)cc2Cl,-7.93,0.3600000000000003,2,G3,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.770754249368492,620.4500798683472,1,7742,training
-B-2843,"2,2',3,3',4,6'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H,OKBJVIVEFXPEOU-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1Cl)c2c(Cl)ccc(Cl)c2Cl,-7.65,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.778713117145277,620.4500798683472,1,7742,training
-B-2844,"2,3,3',4,4',5-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H,LCXMEXLGMKFLQO-UHFFFAOYSA-N,Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-7.8306,0.3275133110102378,3,G5,360.88200000000006,7.274,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.6749554502007737,620.4500798683472,1,7742,training
-B-2845,"2,2',3,3',4,5,6'-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H,ZDLMBNHYTPHDLF-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-8.5901,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.8403855596380785,663.8579666719705,1,7742,training
-B-2846,"2,3',6-trichlorobiphenyl",InChI=1S/C12H7Cl3/c13-9-4-1-3-8(7-9)12-10(14)5-2-6-11(12)15/h1-7H,VQOFJPFYTCHPTR-UHFFFAOYSA-N,Clc1cccc(c1)c2c(Cl)cccc2Cl,-6.8245,0.0,1,G1,257.547,5.313800000000001,66.90800000000003,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.634485416566369,471.72594705335234,1,7742,training
-B-2847,"8-quinolinol, 2-methyl-5-nitro-","InChI=1S/C10H8N2O3/c1-6-2-3-7-8(12(14)15)4-5-9(13)10(7)11-6/h2-5,13H,1H3",XYPACLZTPMHPLB-UHFFFAOYSA-N,Cc1ccc2c(ccc(O)c2n1)[N+]([O-])=O,-3.9598,0.0,1,G1,204.185,2.1570200000000006,54.79920000000001,15.0,4.0,1.0,5.0,1.0,76.0,2.0,0.0,0.0,2.0,76.25999999999999,85.14486722127108,2.8819320255359693,551.6039525151065,1,7742,training
-B-2848,"ethane, 1,1-bis(methylsulfonyl)-","InChI=1S/C4H10O4S2/c1-4(9(2,5)6)10(3,7)8/h4H,1-3H3",LLGSMJDXJRKMFD-UHFFFAOYSA-N,CC([S](C)(=O)=O)[S](C)(=O)=O,-1.4188,0.0,1,G1,186.254,-0.5783999999999998,39.14960000000001,10.0,4.0,0.0,6.0,2.0,62.0,0.0,0.0,0.0,0.0,68.28,61.08487413459255,4.935254936310332,264.1492928265316,1,7742,training
-B-2849,"alanine, n-(aminocarbonyl)-2-methyl-","InChI=1S/C5H10N2O3/c1-5(2,3(8)9)7-4(6)10/h1-2H3,(H,8,9)(H3,6,7,10)",FMXWPTBQTITILA-UHFFFAOYSA-N,CC(C)(NC(N)=O)C(O)=O,-1.1648,0.0,1,G1,146.14600000000002,-0.4821000000000002,34.43389999999999,10.0,2.0,3.0,5.0,2.0,58.0,0.0,0.0,0.0,0.0,92.42,58.206050318320266,4.127512487055626,164.27599848312957,1,7742,training
-B-2850,"2-propenoic acid, 3-(2-ethoxyphenyl)-, (z)-","InChI=1S/C11H12O3/c1-2-14-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-7-",UXTDCJJEJZCEBF-FPLPWBNLSA-N,CCOc1ccccc1\C=C/C(O)=O,-2.5234,0.0,1,G1,192.214,2.1831,54.28080000000002,14.0,2.0,1.0,3.0,4.0,74.0,1.0,0.0,0.0,1.0,46.53,82.63581174104242,2.888868796271823,342.1408100054958,1,7742,training
-B-2852,glyphosate isopropylamine salt,"InChI=1S/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3",ZEKANFGSDXODPD-UHFFFAOYSA-N,CC(C)N.OC(=O)CNC[P](O)(O)=O,0.6629,0.0,1,G1,228.185,-0.8506999999999996,51.873000000000026,14.0,4.0,5.0,8.0,4.0,86.0,0.0,0.0,0.0,0.0,132.88,82.46670940694224,0.0,199.64365714792035,1,7742,training
-B-2853,Diethatyl-ethyl,"InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3",WFKSADNZWSKCRZ-UHFFFAOYSA-N,CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC,-3.4727,0.0,1,G1,311.8090000000001,2.9463000000000017,84.90400000000005,21.0,3.0,0.0,5.0,7.0,116.0,1.0,0.0,0.0,1.0,46.61,130.58051359014252,3.2492163005389543,480.04549792659617,1,7742,training
-B-2856,"2,8-dichlorodibenzo-p-dioxin",InChI=1S/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H,WMWJCKBJUQDYLM-UHFFFAOYSA-N,Clc1ccc2Oc3ccc(Cl)cc3Oc2c1,-7.1806,0.0,1,G1,253.084,4.891400000000002,63.05200000000003,16.0,2.0,0.0,4.0,0.0,80.0,2.0,0.0,1.0,3.0,18.46,102.31628908480889,2.095968543903448,517.440372986049,1,7742,training
-B-2857,octachlorodibenzofuran,InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15,RHIROFAGUQOFLU-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c1Cl,-11.5827,0.0,1,G1,443.7550000000001,8.813199999999998,93.8,21.0,1.0,0.0,9.0,0.0,110.0,3.0,0.0,0.0,3.0,13.14,158.01519126209757,2.734190644844544,852.7686952525269,1,7742,training
-B-2859,thiofanox,"InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7-",FZSVSABTBYGOQH-XFFZJAGNSA-N,CNC(=O)O\N=C(\CSC)C(C)(C)C,-1.6231,0.0,1,G1,218.322,2.1075,60.81270000000004,14.0,4.0,1.0,5.0,3.0,82.0,0.0,0.0,0.0,0.0,50.69,89.45618846686443,4.411666570186103,221.34206892611425,1,7742,training
-B-2860,dinocap,"InChI=1S/C18H24N2O6/c1-7-8-15(21)26-16-13(18(5,6)11-17(2,3)4)9-12(19(22)23)10-14(16)20(24)25/h7-10H,11H2,1-6H3/b8-7+",RDUUEJDFJHUJFG-BQYQJAHWSA-N,C/C=C/C(=O)Oc1c(cc(cc1C(C)(C)CC(C)(C)C)[N+]([O-])=O)[N+]([O-])=O,-4.9595,0.0,1,G1,364.3980000000001,4.698300000000004,97.29780000000008,26.0,6.0,0.0,8.0,6.0,142.0,1.0,0.0,0.0,1.0,112.58,151.70212423462223,3.735572871927496,759.680202737714,1,7742,training
-B-2861,"2,2',4,4',6-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-6-1-2-8(9(15)3-6)12-10(16)4-7(14)5-11(12)17/h1-5H,RKUAZJIXKHPFRK-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl,-7.66,0.0,1,G1,326.437,6.620600000000001,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.683245985395738,554.0989383657761,1,7742,training
-B-2862,cyphenothrin,"InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3",FJDPATXIBIBRIM-UHFFFAOYSA-N,CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,-7.5746,0.0,1,G1,375.4680000000001,5.825180000000005,107.59600000000005,28.0,4.0,0.0,4.0,6.0,144.0,2.0,1.0,1.0,3.0,59.32000000000001,165.95356075313305,1.7214814947399868,920.3664893126436,1,7742,training
-B-2863,fenpropathrin,"InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3",XQUXKZZNEFRCAW-UHFFFAOYSA-N,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,-6.0248,0.68465,2,G2,349.43000000000006,5.268980000000004,98.45600000000006,26.0,4.0,0.0,4.0,5.0,134.0,2.0,1.0,1.0,3.0,59.32000000000001,153.91327955652412,1.7389462375181486,835.191123808645,1,7742,training
-B-2864,"hexanoic acid, 4-ethyl-5-oxo-","InChI=1S/C8H14O3/c1-3-7(6(2)9)4-5-8(10)11/h7H,3-5H2,1-2H3,(H,10,11)",LXFXKKKZRKUZPC-UHFFFAOYSA-N,CCC(CCC(O)=O)C(C)=O,-0.451,0.0,1,G1,158.19699999999995,1.4664,41.3318,11.0,2.0,1.0,3.0,5.0,64.0,0.0,0.0,0.0,0.0,54.37,66.41112378088934,3.697625127875804,151.41616035477006,1,7742,training
-B-2865,"acetamide, 2-cyano-n-methyl-n- (methylamino)carb","InChI=1S/C6H9N3O2/c1-8-6(11)9(2)5(10)3-4-7/h3H2,1-2H3,(H,8,11)",DBEIAMRYPAJZHO-UHFFFAOYSA-N,CNC(=O)N(C)C(=O)CC#N,0.1709,0.0,1,G1,155.15699999999998,-0.3021200000000001,37.45570000000001,11.0,3.0,1.0,5.0,1.0,60.0,0.0,0.0,0.0,0.0,73.2,64.58928133518025,4.041171670850508,206.36316027281552,1,7742,training
-B-2866,"1,1'-biphenyl, 2,3,3',4,4',5,5'-heptachloro-",InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H,XUAWBXBYHDRROL-UHFFFAOYSA-N,Clc1cc(cc(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-8.7202,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.7278731369832103,640.6079666719705,1,7742,training
-B-2867,"acetamide, 2-(acetylamino)-n-phenyl-","InChI=1S/C10H12N2O2/c1-8(13)11-7-10(14)12-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)(H,12,14)",WTMBVEKOTAHGAB-UHFFFAOYSA-N,CC(=O)NCC(=O)Nc1ccccc1,-1.5678,0.0,1,G1,192.218,0.7611999999999997,53.75540000000002,14.0,2.0,2.0,4.0,3.0,74.0,1.0,0.0,0.0,1.0,58.2,82.31394014438703,2.3807618619125828,322.15370011260666,1,7742,training
-B-2868,oxadiargyl,"InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3",DVOODWOZJVJKQR-UHFFFAOYSA-N,CC(C)(C)C1=NN(C(=O)O1)c2cc(OCC#C)c(Cl)cc2Cl,-5.9648,0.0,1,G1,341.1940000000001,3.4418000000000024,85.14800000000002,22.0,5.0,0.0,7.0,3.0,116.0,2.0,0.0,0.0,2.0,57.260000000000005,137.3359675824804,2.5559924777358307,794.5847236910379,1,7742,training
-B-2869,"1h-purine-2,6-dione, 1-ethyl-3,7-dihydro-3,7-dim","InChI=1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3",KRVVZPXPQUPXJE-UHFFFAOYSA-N,CCN1C(=O)N(C)c2ncn(C)c2C1=O,-0.7190000000000001,0.0,1,G1,208.221,-0.5464000000000007,55.88900000000002,15.0,6.0,0.0,6.0,1.0,80.0,2.0,0.0,0.0,2.0,61.82,85.39389913254594,3.132031241976869,631.8253673508914,1,7742,training
-B-2870,ethyl 2-formamido-(phenylvinyl)acrylate,"InChI=1S/C14H15NO3/c1-2-18-14(17)13(15-11-16)10-6-9-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,15,16)",RZONVOYARNZXEO-UHFFFAOYSA-N,CCOC(=O)C(NC=O)=CC=Cc1ccccc1,-3.3483,0.0,1,G1,245.278,1.8928,69.39170000000003,18.0,3.0,1.0,4.0,6.0,94.0,1.0,0.0,0.0,1.0,55.4,105.9581855835038,2.7366156564840383,449.3667252520633,1,7742,training
-B-2871,"tris(1,3-dichloropropyl) phosphate","InChI=1S/C9H15Cl6O4P/c10-4-1-7(13)17-20(16,18-8(14)2-5-11)19-9(15)3-6-12/h7-9H,1-6H2",DHNUXDYAOVSGII-UHFFFAOYSA-N,ClCCC(Cl)O[P](=O)(OC(Cl)CCCl)OC(Cl)CCCl,-3.6344,0.0,1,G1,430.907,5.725700000000003,85.79550000000003,20.0,4.0,0.0,11.0,12.0,122.0,0.0,0.0,0.0,0.0,44.760000000000005,148.36863166728816,4.688089102877845,254.8173499961941,1,7742,training
-B-2872,"1,1'-biphenyl, 2,2',3,3',4,5',6-heptachloro-",InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H,KJBDZJFSYQUNJT-UHFFFAOYSA-N,Clc1cc(Cl)c(Cl)c(c1)c2c(Cl)cc(Cl)c(Cl)c2Cl,-8.68,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.834076377248831,663.8579666719705,1,7742,training
-B-2873,"2,2',3,3',4,5',6,6'-octachlorobiphenyl",InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H,LJQOBQLZTUSEJA-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,-9.1999,0.0,1,G1,429.77200000000016,8.580799999999998,91.95799999999998,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.9146271406144,2.9278298356263366,681.3291147319977,1,7742,training
-B-2875,pendimethalin,"InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3",CHIFOSRWCNZCFN-UHFFFAOYSA-N,CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O,-5.9721,0.0189499999999998,2,G3,281.312,3.720340000000003,77.21750000000002,20.0,5.0,1.0,7.0,6.0,110.0,1.0,0.0,0.0,1.0,98.31,116.84181154888084,3.5394583935570507,538.9080729934254,1,7742,training
-B-2876,methoprene,"InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+",NFGXHKASABOEEW-LDRANXPESA-N,COC(C)(C)CCCC(C)C\C=C\C(C)=C\C(=O)OC(C)C,-5.3459,0.0,1,G1,310.47800000000007,5.062000000000006,92.84500000000008,22.0,3.0,0.0,3.0,10.0,128.0,0.0,0.0,0.0,0.0,35.53,136.31761558165755,4.052073192620189,378.1415344089713,1,7742,training
-B-2877,"2-pteridinamine, n,n-dimethyl-","InChI=1S/C8H9N5/c1-13(2)8-11-5-6-7(12-8)10-4-3-9-6/h3-5H,1-2H3",JXKUCNDDDQEMSS-UHFFFAOYSA-N,CN(C)c1ncc2nccnc2n1,0.3586,0.0,1,G1,175.195,0.4857999999999998,49.45500000000001,13.0,5.0,0.0,5.0,1.0,66.0,2.0,0.0,0.0,2.0,54.8,75.48137747401479,2.61987386972831,425.5588295570089,1,7742,training
-B-2881,"4-methoxy-3,3'-dimethylbenzophenone","InChI=1S/C16H16O2/c1-11-5-4-6-13(9-11)16(17)14-7-8-15(18-3)12(2)10-14/h4-10H,1-3H3",BWPYBAJTDILQPY-UHFFFAOYSA-N,COc1ccc(cc1C)C(=O)c2cccc(C)c2,-5.0797,0.0,1,G1,240.302,3.543040000000002,72.34250000000003,18.0,2.0,0.0,2.0,3.0,92.0,2.0,0.0,0.0,2.0,26.3,107.22333311269809,2.3725310148526257,585.4008737678793,1,7742,training
-B-2882,"d-mannose, (aminocarbonyl)hydrazone","InChI=1S/C7H15N3O6/c8-7(16)10-9-1-3(12)5(14)6(15)4(13)2-11/h1,3-6,11-15H,2H2,(H3,8,10,16)/t3-,4-,5-,6-/m1/s1",NOUQGOYNEGWDCZ-KVTDHHQDSA-N,NC(=O)NN=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,-0.53,0.0,1,G1,237.212,-3.9236,52.32410000000002,16.0,7.0,7.0,9.0,6.0,94.0,0.0,0.0,0.0,0.0,168.63,90.81680596194887,4.2091137290224685,248.27666252784252,1,7742,training
-B-2885,"1,1'-biphenyl, 2,3',4',6-tetrachloro-",InChI=1S/C12H6Cl4/c13-8-5-4-7(6-11(8)16)12-9(14)2-1-3-10(12)15/h1-6H,WYVBETQIUHPLFO-UHFFFAOYSA-N,Clc1ccc(cc1Cl)c2c(Cl)cccc2Cl,-7.0199,0.0,1,G1,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.630690903528491,514.2871240740591,1,7742,training
-B-2886,"1,1'-biphenyl, 2,2',3,6'-tetrachloro-",InChI=1S/C12H6Cl4/c13-8-4-2-1-3-7(8)11-9(14)5-6-10(15)12(11)16/h1-6H,VHGHHZZTMJLTJX-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1Cl)c2ccccc2Cl,-6.3001,0.0,1,G1,291.9920000000001,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.739119029603201,534.5371240740591,1,7742,training
-B-2888,"acetamide, n-(4-ethoxy-2-methylphenyl)-","InChI=1S/C11H15NO2/c1-4-14-10-5-6-11(8(2)7-10)12-9(3)13/h5-7H,4H2,1-3H3,(H,12,13)",GWGGYWFWMFMBKT-UHFFFAOYSA-N,CCOc1ccc(NC(C)=O)c(C)c1,-1.839,0.0,1,G1,193.246,2.35212,56.65170000000003,14.0,2.0,1.0,3.0,3.0,76.0,1.0,0.0,0.0,1.0,38.33,84.08104320463869,2.836874086228987,334.05945825214303,1,7742,training
-B-2890,"benzaldehyde, 4-hydroxy-5-methoxy-2-methyl-","InChI=1S/C9H10O3/c1-6-3-8(11)9(12-2)4-7(6)5-10/h3-5,11H,1-2H3",MNMCHJAOXXQRID-UHFFFAOYSA-N,COc1cc(C=O)c(C)cc1O,-2.7435,0.0,1,G1,166.176,1.5217199999999995,44.78330000000002,12.0,3.0,1.0,3.0,2.0,64.0,1.0,0.0,0.0,1.0,46.53,70.59553054443344,3.2644189670751427,304.8871119487945,1,7742,training
-B-2891,nadolol,"InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1",VWPOSFSPZNDTMJ-UCWKZMIHSA-N,CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12,-1.5699,0.0,1,G1,309.40600000000006,0.6347999999999998,85.12110000000003,22.0,5.0,4.0,5.0,5.0,124.0,1.0,0.0,1.0,2.0,81.95,131.4860438940334,1.9518277980661052,497.9225718548434,1,7742,training
-B-2893,isazofos,"InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3",XRHGWAGWAHHFLF-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1nn(C(C)C)c(Cl)n1,-3.6577,0.1688500000000001,2,G3,313.747,3.1887000000000016,73.58200000000002,18.0,7.0,0.0,9.0,7.0,104.0,1.0,0.0,0.0,1.0,58.4,116.83670937679588,2.8750624593190346,430.6923928886501,1,7742,training
-B-2894,bifenox,"InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3",SUSRORUBZHMPCO-UHFFFAOYSA-N,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O,-5.9343,0.0278499999999999,2,G3,342.1340000000001,4.480500000000003,80.97190000000005,22.0,5.0,0.0,8.0,4.0,114.0,2.0,0.0,0.0,2.0,78.66999999999999,134.86650228967486,2.399020158429125,748.008210141674,1,7742,training
-B-2895,kinoprene,"InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+",FZRBKIRIBLNOAM-WHVZTFIZSA-N,CC(C)CCCC(C)C\C=C\C(C)=C\C(=O)OCC#C,-4.7239,0.0,1,G1,276.42,4.517800000000005,85.15900000000005,20.0,2.0,0.0,2.0,9.0,112.0,0.0,0.0,0.0,0.0,26.3,123.83835362961332,3.951048928845496,369.3696859240011,1,7742,training
-B-2896,daimuron,"InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20)",NNYRZQHKCHEXSD-UHFFFAOYSA-N,Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1,-5.3495,0.0,1,G1,268.36,4.051820000000003,82.80140000000004,20.0,1.0,2.0,3.0,3.0,104.0,2.0,0.0,0.0,2.0,41.13,119.57445436480393,2.0209285915556108,573.6988161984985,1,7742,training
-B-2897,methyldymron,"InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20)",FMINYZXVCTYSNY-UHFFFAOYSA-N,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,-3.3495,0.0,1,G1,268.36,3.767700000000003,82.84470000000005,20.0,1.0,1.0,3.0,3.0,104.0,2.0,0.0,0.0,2.0,32.34,119.78442585139923,2.114717198440841,564.0585798448997,1,7742,training
-B-2898,"2,2',3,3',4,4',5,6'-octachlorobiphenyl",InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H,BQFCCUSDZLKBJG-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-9.42,0.0,1,G1,429.77200000000016,8.580799999999998,91.95799999999998,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.9146271406144,2.8607217923995187,707.5791147319978,1,7742,training
-B-2899,oxyfluorfen,"InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3",OQMBBFQZGJFLBU-UHFFFAOYSA-N,CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O,-6.4939,0.0320499999999999,2,G3,361.703,5.458000000000003,80.79340000000002,24.0,4.0,0.0,9.0,5.0,128.0,2.0,0.0,0.0,2.0,61.6,139.26326228592475,2.310390332223276,764.8697632211209,1,7742,training
-B-2900,"2-propanol, 1,3-dipropoxy-","InChI=1S/C9H20O3/c1-3-5-11-7-9(10)8-12-6-4-2/h9-10H,3-8H2,1-2H3",KLDDZFJSRPXUIY-UHFFFAOYSA-N,CCCOCC(O)COCCC,-0.3431,0.0,1,G1,176.25599999999994,1.2005,48.22680000000003,12.0,3.0,1.0,3.0,8.0,74.0,0.0,0.0,0.0,0.0,38.69,74.68011215421217,3.0417575996990527,75.84283310353014,1,7742,training
-B-2902,"propanamide, 2-oxo-n-phenyl-","InChI=1S/C9H9NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12)",VOKLUGVCKPXDJE-UHFFFAOYSA-N,CC(=O)C(=O)Nc1ccccc1,-1.3676,0.0,1,G1,163.176,1.2141,45.75270000000002,12.0,2.0,1.0,3.0,2.0,62.0,1.0,0.0,0.0,1.0,46.17,70.39913584638235,2.650397773274872,292.6566619574484,1,7742,training
-B-2903,"valeric acid, 5-(benzenesulfonyl-methyl-amino)-","InChI=1S/C12H17NO4S/c1-13(10-6-5-9-12(14)15)18(16,17)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,14,15)",WFADZGFZNJEISA-UHFFFAOYSA-N,CN(CCCCC(O)=O)[S](=O)(=O)c1ccccc1,-1.5585,0.0,1,G1,271.338,1.562,67.74460000000003,18.0,3.0,1.0,6.0,7.0,100.0,1.0,0.0,0.0,1.0,74.68,107.09742122073489,2.5559516996753286,484.0586913685445,1,7742,training
-B-2904,"3-pyridinecarboxylic acid, pentyl ester","InChI=1S/C11H15NO2/c1-2-3-4-8-14-11(13)10-6-5-7-12-9-10/h5-7,9H,2-4,8H2,1H3",SYIRQWIOOCVBTC-UHFFFAOYSA-N,CCCCCOC(=O)c1cccnc1,-2.3776,0.0,1,G1,193.246,2.4286000000000003,54.04450000000004,14.0,3.0,0.0,3.0,5.0,76.0,1.0,0.0,0.0,1.0,39.19,84.11577111637375,2.290796853979712,271.8758373723615,1,7742,training
-B-2905,"phenol, 4-(2-aminoethyl)-2-nitro-","InChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2",IUCYCHQMRZWPGT-UHFFFAOYSA-N,NCCc1ccc(O)c(c1)[N+]([O-])=O,-1.3399,0.0,1,G1,182.179,0.8015999999999999,47.51960000000001,13.0,4.0,2.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,89.38999999999999,74.9483875199987,3.0373108455333924,325.1652197817895,1,7742,training
-B-2906,"2,4(1h,3h)-pteridinedione, 1,6,7-trimethyl-","InChI=1S/C9H10N4O2/c1-4-5(2)11-7-6(10-4)8(14)12-9(15)13(7)3/h1-3H3,(H,12,14,15)",XCOSZAUDQCILGD-UHFFFAOYSA-N,CN1C(=O)NC(=O)c2nc(C)c(C)nc12,-2.1129,0.0,1,G1,206.205,-0.3663600000000004,54.873700000000014,15.0,5.0,1.0,6.0,0.0,78.0,2.0,0.0,0.0,2.0,80.64,84.61950160489089,3.1082051415745644,653.4355357375232,1,7742,training
-B-2910,acifluorfen,"InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)",NUFNQYOELLVIPL-UHFFFAOYSA-N,OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O,-3.4791,0.0,1,G1,361.6590000000001,4.757500000000002,76.58370000000002,24.0,4.0,1.0,10.0,4.0,126.0,2.0,0.0,0.0,2.0,89.66999999999999,136.74053079426105,2.3661915932521005,822.5425921879977,1,7742,training
-B-2912,azacyclohexadecan-2-one,"InChI=1S/C15H29NO/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-15/h1-14H2,(H,16,17)",NIMGTMNBWOVIHM-UHFFFAOYSA-N,O=C1CCCCCCCCCCCCCCN1,-2.874,0.0,1,G1,239.40299999999996,4.187500000000003,73.03070000000005,17.0,1.0,1.0,2.0,0.0,100.0,0.0,1.0,1.0,1.0,29.1,106.55399375950468,2.1124110421554065,173.36084112383594,1,7742,training
-B-2914,"hexanamide, n,n'-1,2-ethanediylbis-","InChI=1S/C14H28N2O2/c1-3-5-7-9-13(17)15-11-12-16-14(18)10-8-6-4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18)",JUFADMDNFLYBPC-UHFFFAOYSA-N,CCCCCC(=O)NCCNC(=O)CCCCC,-3.1079,0.0,1,G1,256.39,2.3794000000000004,74.30340000000005,18.0,2.0,2.0,4.0,11.0,106.0,0.0,0.0,0.0,0.0,58.2,110.90626708228908,3.3233194240262938,205.83388115177075,1,7742,training
-B-2915,"benzeneacetic acid, .alpha.-(acetyloxy)-, (r)-","InChI=1S/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)/t9-/m1/s1",OBCUSTCTKLTMBX-SECBINFHSA-N,CC(=O)O[C@@H](C(O)=O)c1ccccc1,-1.2313,0.0,1,G1,194.186,1.3754000000000002,48.58480000000002,14.0,3.0,1.0,4.0,3.0,74.0,1.0,0.0,0.0,1.0,63.6,81.12199475887383,2.8895915446477933,331.2350518659593,1,7742,training
-B-2917,"1h-indole-2,3-dicarboxamide, 1-methyl-","InChI=1S/C11H11N3O2/c1-14-7-5-3-2-4-6(7)8(10(12)15)9(14)11(13)16/h2-5H,1H3,(H2,12,15)(H2,13,16)",VUUWSWSYQZKQQJ-UHFFFAOYSA-N,Cn1c2ccccc2c(C(N)=O)c1C(N)=O,-1.8184,0.0,1,G1,217.22799999999995,0.3761000000000001,59.954800000000006,16.0,3.0,2.0,5.0,2.0,82.0,2.0,0.0,0.0,2.0,91.11,91.6298514961446,2.974503423416389,598.5406367500988,1,7742,training
-B-2918,"1,3-benzenedicarboxylic acid, 4-sulfo-","InChI=1S/C8H6O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)",JSYUFUJLFRBMEN-UHFFFAOYSA-N,OC(=O)c1ccc(c(c1)C(O)=O)[S](O)(=O)=O,0.6087,0.0,1,G1,246.196,0.3297,50.1752,16.0,4.0,3.0,8.0,3.0,86.0,1.0,0.0,0.0,1.0,128.97,89.70143506281035,3.551357292442046,557.7495999941927,1,7742,training
-B-2920,metolachlor,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,-2.7287,0.0,1,G1,283.7989999999999,3.1641200000000014,80.10100000000004,19.0,2.0,0.0,4.0,6.0,106.0,1.0,0.0,0.0,1.0,29.54,120.05404937570214,3.2776937707403,434.153792738549,1,7742,training
-B-2922,buminafos,"InChI=1S/C18H38NO3P/c1-4-7-15-19-18(13-11-10-12-14-18)23(20,21-16-8-5-2)22-17-9-6-3/h19H,4-17H2,1-3H3",NMBXMBCZBXUXAM-UHFFFAOYSA-N,CCCCNC1(CCCCC1)[P](=O)(OCCCC)OCCCC,-3.3105,0.0,1,G1,347.48000000000013,5.863000000000006,98.05320000000007,23.0,4.0,1.0,5.0,13.0,138.0,0.0,1.0,1.0,1.0,47.56,143.17732887801236,2.8611358260243813,329.1583993388441,1,7742,training
-B-2925,"3-(5-Tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,2-dimethoxyethyl)-1-methylurea","InChI=1S/C12H22N4O3S/c1-12(2,3)9-14-15-10(20-9)13-11(17)16(4)7-8(18-5)19-6/h8H,7H2,1-6H3,(H,13,15,17)",JEBBYIJCXLFPCX-UHFFFAOYSA-N,COC(CN(C)C(=O)Nc1sc(nn1)C(C)(C)C)OC,-1.8678,0.0,1,G1,302.40000000000003,1.9182,78.06370000000004,20.0,6.0,1.0,8.0,5.0,114.0,1.0,0.0,0.0,1.0,76.58,122.8272454770412,2.594845644111791,440.1559888129215,1,7742,training
-B-2927,cloethocarb,"InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)",PITWUHDDNUVBPT-UHFFFAOYSA-N,CNC(=O)Oc1ccccc1OC(CCl)OC,-2.3005,0.0,1,G1,259.689,1.9949,63.67070000000004,17.0,4.0,1.0,6.0,5.0,94.0,1.0,0.0,0.0,1.0,56.790000000000006,104.6113998905341,2.796916886110327,368.2439929254796,1,7742,training
-B-2931,"2,4-dichlorodiphenyl ether",InChI=1S/C12H8Cl2O/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,KXIPYLZZJZMMPD-UHFFFAOYSA-N,Clc1ccc(Oc2ccccc2)c(Cl)c1,-4.6304,0.0,1,G1,239.101,4.785700000000003,62.97800000000003,15.0,1.0,0.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,9.23,98.2085750088312,2.2513977394811406,454.4342279806418,1,7742,training
-B-2932,"2,2',3,4',5,5'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-5-1-7(12(18)11(17)2-5)6-3-9(15)10(16)4-8(6)14/h1-4H,BQHCQAQLTCQFJZ-UHFFFAOYSA-N,Clc1cc(Cl)c(Cl)c(c1)c2cc(Cl)c(Cl)cc2Cl,-8.5801,0.0099499999999999,2,G3,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.30809468685104,2.728863015719204,620.4500798683472,1,7742,training
-B-2933,pipemidic acid,"InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)",JOHZPMXAZQZXHR-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)c2cnc(nc12)N3CCNCC3,-2.974,0.0,1,G1,303.32200000000006,-0.0807999999999991,81.51400000000002,22.0,7.0,2.0,8.0,3.0,116.0,2.0,1.0,1.0,3.0,100.35,125.957720534009,2.168642932607111,779.8773504105488,1,7742,training
-B-2936,cyclohexylmercapto-acetic acid,"InChI=1S/C8H14O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)",FBBVJXMXGVHARA-UHFFFAOYSA-N,OC(=O)CSC1CCCCC1,-1.3381,0.0,1,G1,174.26499999999996,2.1369,46.96680000000003,11.0,2.0,1.0,3.0,3.0,64.0,0.0,1.0,1.0,1.0,37.3,71.36688055268161,2.092513389046783,130.05374780501026,1,7742,training
-B-2937,"5-ethyl-5-methyl-2,4-oxazolidinedione","InChI=1S/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)",MGHNWMRNFGYJKE-UHFFFAOYSA-N,CCC1(C)OC(=O)NC1=O,0.0203,0.0,1,G1,143.14199999999997,0.4215,33.31969999999998,10.0,3.0,1.0,4.0,1.0,56.0,0.0,1.0,1.0,1.0,55.4,58.54458205948581,2.800001509248752,189.43195019909115,1,7742,training
-B-2938,naproanilide,"InChI=1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21)",LVKTWOXHRYGDMM-UHFFFAOYSA-N,CC(Oc1ccc2ccccc2c1)C(=O)Nc3ccccc3,-5.5894,0.0,1,G1,291.35,4.245800000000003,89.10970000000003,22.0,2.0,1.0,3.0,4.0,110.0,3.0,0.0,0.0,3.0,38.33,129.08991771364472,1.6916001428004526,783.5568797101462,1,7742,training
-B-2940,"2,2',3,4,5-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H,AUGNBQPSMWGAJE-UHFFFAOYSA-N,Clc1cccc(c1Cl)c2ccc(Cl)c(Cl)c2Cl,-7.0502,0.08495,2,G3,326.437,6.620600000000001,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.6949525627751907,577.348938365776,1,7742,training
-B-2941,"2,2',3,5,5',6-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H,UHCLFIWDCYOTOL-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,-7.4254,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.820292008545056,594.2000798683471,1,7742,training
-B-2942,"2,2',3,3',5,6,6'-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-11(18)6(15)3-7(16)12(9)19/h1-3H,XYHVYEUZLSYHDP-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,-7.94,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.909080737431093,637.6079666719706,1,7742,training
-B-2943,"1,1'-biphenyl, 2,2',3,3',4,6,6'-heptachloro-",InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H,HGMYRFJAJNYBRX-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,-8.1501,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.876558932076056,663.8579666719705,1,7742,training
-B-2944,"2,2',3,3',5,5',6-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H,WCIBKXHMIXUQHK-UHFFFAOYSA-N,Clc1cc(Cl)c(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,-8.5901,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.8656561735065296,637.6079666719706,1,7742,training
-B-2947,"1,1'-biphenyl, 2,2',3,3',4,5',6'-heptachloro-",InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H,CXOYNJAHPUASHN-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,-8.42,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.8338457319988817,637.6079666719706,1,7742,training
-B-2948,"2,2',3,3',4,4',6-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H,TZMHVHLTPWKZCI-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,-8.2605,0.2928330013278332,3,G5,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.802853603501204,663.8579666719705,1,7742,training
-B-2949,"2,3',4,4',5,5'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H,AZXHAWRMEPZSSV-UHFFFAOYSA-N,Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2,-8.21,0.1549999999999993,2,G3,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.6579358957230155,597.2000798683472,1,7742,training
-B-2950,"1,1'-biphenyl, 2,2',3,3',4,5,6,6'-octachloro-",InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H,HHXNVASVVVNNDG-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-9.1,0.0,1,G1,429.77200000000016,8.580799999999998,91.958,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.91462714061436,2.948200049764579,678.3291147319976,1,7742,training
-B-2951,"2,2',3,3',4,5,5'-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H,HOPMUCXYRNOABF-UHFFFAOYSA-N,Clc1cc(Cl)c(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,-9.1,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.798985125939269,663.8579666719705,1,7742,training
-B-2952,"2,2',3,3',4,5,5',6'-octachlorobiphenyl",InChI=1S/C12H2Cl8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H,HJBYDWKNARZTMJ-UHFFFAOYSA-N,Clc1cc(c(Cl)c(Cl)c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,-9.29,0.0,1,G1,429.77200000000016,8.580799999999998,91.958,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.9146271406144,2.891828371384718,681.3291147319977,1,7742,training
-B-2953,"1,1'-biphenyl, 2,2',3,4,4',5,5',6-octachloro-",InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H,DCPDZFRGNJDWPP-UHFFFAOYSA-N,Clc1cc(Cl)c(cc1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-9.5,0.0,1,G1,429.77200000000016,8.580799999999998,91.958,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.91462714061436,2.8688279198611157,678.3291147319976,1,7742,training
-B-2954,"2,3,4,5,6,2',3',5',6'-pcb",InChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H,XIFFTDRFWYFAPO-UHFFFAOYSA-N,Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-10.4115,0.0,1,G1,464.2170000000002,9.2342,96.968,21.0,0.0,0.0,9.0,1.0,112.0,2.0,0.0,0.0,2.0,0.0,165.21789336749603,2.995573143688301,696.1140379903331,1,7742,training
-B-2955,"2,2',3,3',4,4',5,6-octachlorobiphenyl",InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H,JAHJITLFJSDRCG-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-9.29,0.0,1,G1,429.77200000000016,8.580799999999998,91.958,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.91462714061436,2.874714246655958,678.3291147319976,1,7742,training
-B-2956,"1,1'-biphenyl, 2,2',3,3',4,4',5,6,6'-nonachloro-",InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H,YGDPIDTZOQGPAX-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-10.1035,0.0,1,G1,464.2170000000002,9.2342,96.968,21.0,0.0,0.0,9.0,1.0,112.0,2.0,0.0,0.0,2.0,0.0,165.21789336749603,2.9636013867379285,722.3640379903333,1,7742,training
-B-2957,"2,2',3,3',5,6-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-11(17)7(14)4-8(15)12(9)18/h1-4H,RVWLHPJFOKUPNM-UHFFFAOYSA-N,Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,-8.6036,0.3517999999999999,2,G3,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.827516798418819,594.2000798683472,1,7742,training
-B-2958,"2,2',3,4,5,5'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H,UCLKLGIYGBLTSM-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,-7.6794,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.753801411640488,620.4500798683472,1,7742,training
-B-2960,flamprop-isopropyl,"InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3",IKVXBIIHQGXQRQ-UHFFFAOYSA-N,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c2ccc(F)c(Cl)c2,-4.3056,0.0,1,G1,363.816,4.466000000000005,95.35150000000004,25.0,3.0,0.0,6.0,5.0,132.0,2.0,0.0,0.0,2.0,46.61,150.70831685594297,2.4507817228967568,764.519451387341,1,7742,training
-B-2961,flamprop-methyl,"InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3",RBNIGDFIUWJJEV-UHFFFAOYSA-N,COC(=O)C(C)N(C(=O)c1ccccc1)c2ccc(F)c(Cl)c2,-3.982,0.0,1,G1,335.76200000000006,3.687400000000003,86.13950000000003,23.0,3.0,0.0,6.0,4.0,120.0,2.0,0.0,0.0,2.0,46.61,137.97843262714974,2.4887313311616253,721.0333484678116,1,7742,training
-B-2962,prosulfocarb,"InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3",NQLVQOSNDJXLKG-UHFFFAOYSA-N,CCCN(CCC)C(=O)SCc1ccccc1,-4.2798,0.0,1,G1,251.395,4.161800000000003,75.28800000000005,17.0,2.0,0.0,3.0,6.0,94.0,1.0,0.0,0.0,1.0,20.31,108.39540583028224,2.412567787839603,320.25391154512306,1,7742,training
-B-2963,deltamethrin,"InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1",OWZREIFADZCYQD-NSHGMRRFSA-N,CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2,-8.4024,0.0,1,G1,505.2060000000002,6.490180000000005,114.102,28.0,4.0,0.0,6.0,6.0,144.0,2.0,1.0,1.0,3.0,59.32000000000001,180.95877173562252,1.7214814947399866,930.2980937199308,1,7742,training
-B-2964,"hydrazinecarboxamide, 1-(2-hydroxyhexyl)-2-[(5-n","InChI=1S/C12H18N4O5/c1-2-3-4-9(17)8-15(12(13)18)14-7-10-5-6-11(21-10)16(19)20/h5-7,9,17H,2-4,8H2,1H3,(H2,13,18)/b14-7-",FRLFOQIGGOTYHP-AUWJEWJLSA-N,CCCCC(O)CN(\N=C/c1oc(cc1)[N+]([O-])=O)C(N)=O,-3.5716,0.0,1,G1,298.29900000000004,1.4535,74.77760000000002,21.0,6.0,2.0,9.0,8.0,116.0,1.0,0.0,0.0,1.0,135.2,120.71918374679744,2.6593179380477405,513.5009932449296,1,7742,training
-B-2965,pyrimethanil,"InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)",ZLIBICFPKPWGIZ-UHFFFAOYSA-N,Cc1cc(C)nc(Nc2ccccc2)n1,-3.2166,0.0,1,G1,199.25700000000003,2.837040000000001,61.23070000000003,15.0,3.0,1.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,37.81,89.20753969985529,2.247034263315124,431.4293404784783,1,7742,training
-B-2967,"1,2,3,5-tetrachloronaphthalene",InChI=1S/C10H4Cl4/c11-7-3-1-2-5-6(7)4-8(12)10(14)9(5)13/h1-4H,HJJKSUVYCQAMBG-UHFFFAOYSA-N,Clc1cccc2c(Cl)c(Cl)c(Cl)cc12,-7.8566,0.0,1,G1,265.954,5.4534,63.988000000000014,14.0,0.0,0.0,4.0,0.0,72.0,2.0,0.0,0.0,2.0,0.0,101.32613255875884,2.9781072687079817,504.93842469911016,1,7742,training
-B-2968,"1,3,5,7-tetrachloronaphthalene",InChI=1S/C10H4Cl4/c11-5-1-7-8(10(14)3-5)2-6(12)4-9(7)13/h1-4H,OTTCXKPQKOLSJN-UHFFFAOYSA-N,Clc1cc(Cl)c2cc(Cl)cc(Cl)c2c1,-7.8228,0.0,1,G1,265.954,5.453400000000001,63.98800000000002,14.0,0.0,0.0,4.0,0.0,72.0,2.0,0.0,0.0,2.0,0.0,101.32613255875886,2.9404245018687942,457.6884246991103,1,7742,training
-B-2969,ibuproxam,"InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)",BYPIURIATSUHDW-UHFFFAOYSA-N,CC(C)Cc1ccc(cc1)C(C)C(=O)NO,-3.044,0.0,1,G1,221.3,2.494,63.32820000000004,16.0,2.0,2.0,3.0,4.0,88.0,1.0,0.0,0.0,1.0,49.33,96.44565445559904,2.741815403505495,343.4551560933999,1,7742,training
-B-2971,mefluidide,"InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)",OKIBNKKYNPBDRS-UHFFFAOYSA-N,CC(=O)Nc1cc(N[S](=O)(=O)C(F)(F)F)c(C)cc1C,-3.2365,0.0,1,G1,310.297,2.52334,68.81720000000001,20.0,3.0,2.0,9.0,3.0,112.0,1.0,0.0,0.0,1.0,75.27000000000001,113.77474225993365,3.231641615841965,639.0488142368542,1,7742,training
-B-2973,"1(3h)-isobenzofuranone, 6-iodo-","InChI=1S/C8H5IO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2",GDWUNKJJSAKJSC-UHFFFAOYSA-N,Ic1ccc2COC(=O)c2c1,-3.2109,0.0,1,G1,260.03,1.9616,48.278500000000015,11.0,2.0,0.0,3.0,0.0,56.0,1.0,0.0,1.0,2.0,26.3,77.69236164535523,2.60360667998887,319.8681387531291,1,7742,training
-B-2976,"benzamide, n-(2-amino-1,1-dimethyl-2-oxoethyl)-","InChI=1S/C11H14N2O2/c1-11(2,10(12)15)13-9(14)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,12,15)(H,13,14)",GNFOQSWHSQTXHR-UHFFFAOYSA-N,CC(C)(NC(=O)c1ccccc1)C(N)=O,-1.6154,0.0,1,G1,206.245,0.6803000000000001,57.18160000000002,15.0,2.0,2.0,4.0,3.0,80.0,1.0,0.0,0.0,1.0,72.19,88.46891077218831,2.770474696152145,371.4341282999036,1,7742,training
-B-2977,"1,2,3-trichloro-4-methoxybenzene","InChI=1S/C7H5Cl3O/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H,1H3",FRQUNVLMWIYOLV-UHFFFAOYSA-N,COc1ccc(Cl)c(Cl)c1Cl,-4.2918,0.0,1,G1,211.475,3.655400000000001,48.024000000000015,11.0,1.0,0.0,4.0,1.0,60.0,1.0,0.0,0.0,1.0,9.23,79.81968914404547,3.249228926486637,272.63335062299745,1,7742,training
-B-2978,empenthrin,"InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+",YUGWDVYLFSETPE-JLHYYAGUSA-N,CC\C=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C,-6.3931,0.0,1,G1,274.404,4.126100000000004,82.95300000000005,20.0,2.0,0.0,2.0,5.0,110.0,0.0,1.0,1.0,1.0,26.3,122.83252247608404,2.757799263964737,470.13691553712937,1,7742,training
-B-2979,"pentanamide, n,n'-1,2-ethanediylbis-","InChI=1S/C12H24N2O2/c1-3-5-7-11(15)13-9-10-14-12(16)8-6-4-2/h3-10H2,1-2H3,(H,13,15)(H,14,16)",RPTHWMGVZGXIPQ-UHFFFAOYSA-N,CCCCC(=O)NCCNC(=O)CCCC,-1.8145,0.0,1,G1,228.336,1.5991999999999993,65.06940000000004,16.0,2.0,2.0,4.0,9.0,94.0,0.0,0.0,0.0,0.0,58.2,98.17638285349584,3.312575555451382,183.1954412113872,1,7742,training
-B-2980,chlorethoxyfos,"InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3",XFDJMIHUAHSGKG-UHFFFAOYSA-N,CCO[P](=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,-5.5263,0.0,1,G1,336.0039999999999,4.2356000000000025,68.55300000000003,15.0,4.0,0.0,9.0,6.0,92.0,0.0,0.0,0.0,0.0,27.69,114.49759029907288,4.476907590732965,224.90712145792597,1,7742,training
-B-2981,"2-pyrrolidinone, 1-nitroso-",InChI=1S/C4H6N2O2/c7-4-2-1-3-6(4)5-8/h1-3H2,KLZYCEYOOVIITI-UHFFFAOYSA-N,O=NN1CCCC1=O,0.0523,0.0,1,G1,114.104,0.2902,26.74199999999999,8.0,3.0,0.0,4.0,1.0,44.0,0.0,1.0,1.0,1.0,49.74,46.41446999220273,2.53668197930634,123.20671786825557,1,7742,training
-B-2982,"d-alloisoleucine, n-acetyl-","InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7+/m0/s1",JDTWZSUNGHMMJM-CAHLUQPWSA-N,CC[C@H](C)[C@@H](NC(C)=O)C(O)=O,-0.5912,0.0,1,G1,173.212,0.6218000000000001,44.69550000000001,12.0,2.0,2.0,4.0,4.0,70.0,0.0,0.0,0.0,0.0,66.4,71.9609859644974,4.224172782546599,179.1417863019849,1,7742,training
-B-2983,"1,3-benzenediol, 5-(methylthio)-","InChI=1S/C7H8O2S/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3",QHMRZVIHLYUTOF-UHFFFAOYSA-N,CSc1cc(O)cc(O)c1,-1.7957,0.0,1,G1,156.206,1.8197,41.55260000000002,10.0,3.0,2.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,40.46,63.50792276365084,3.061688151345299,214.79775799182195,1,7742,training
-B-2984,"1,3-benzenediol, 5-(butylthio)-","InChI=1S/C10H14O2S/c1-2-3-4-13-10-6-8(11)5-9(12)7-10/h5-7,11-12H,2-4H2,1H3",OBUQICZSPJTRQI-UHFFFAOYSA-N,CCCCSc1cc(O)cc(O)c1,-2.5191,0.0,1,G1,198.287,2.990000000000002,55.40360000000004,13.0,3.0,2.0,3.0,4.0,72.0,1.0,0.0,0.0,1.0,40.46,82.60274910684068,2.5564009880289884,253.377297663678,1,7742,training
-B-2987,"2,2',3,4,6-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-7-4-2-1-3-6(7)10-8(14)5-9(15)11(16)12(10)17/h1-5H,QGDKRLQRLFUJPP-UHFFFAOYSA-N,Clc1ccccc1c2c(Cl)cc(Cl)c(Cl)c2Cl,-7.4346,0.0,1,G1,326.437,6.6206000000000005,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.768967288151633,577.348938365776,1,7742,training
-B-2989,propentofylline,"InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3",RBQOQRRFDPXAGN-UHFFFAOYSA-N,CCCn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12,-0.9811,0.0,1,G1,306.366,1.0659999999999998,84.05700000000003,22.0,7.0,0.0,7.0,7.0,120.0,2.0,0.0,0.0,2.0,78.89,127.74507391896938,2.409663182305652,797.4460673987393,1,7742,training
-B-2993,"2,2',3,4,5-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-8-4-2-1-3-6(8)7-5-9(14)11(16)12(17)10(7)15/h1-5H,AIURIRUDHVDRFQ-UHFFFAOYSA-N,Clc1ccccc1c2cc(Cl)c(Cl)c(Cl)c2Cl,-7.5226,0.1562999999999998,2,G3,326.437,6.6206000000000005,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.733697850621109,577.348938365776,1,7742,training
-B-2994,"phosphoric acid, ethyl dipropyl ester","InChI=1S/C8H19O4P/c1-4-7-11-13(9,10-6-3)12-8-5-2/h4-8H2,1-3H3",ANPYQJSSFZGXFE-UHFFFAOYSA-N,CCCO[P](=O)(OCC)OCCC,-0.9802,0.0,1,G1,210.20999999999995,2.9842000000000013,51.71850000000004,13.0,4.0,0.0,5.0,8.0,80.0,0.0,0.0,0.0,0.0,44.760000000000005,80.18409219160152,3.9208737294960496,148.2230163877574,1,7742,training
-B-2995,triclopyr,"InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)",REEQLXCGVXDJSQ-UHFFFAOYSA-N,OC(=O)COc1nc(Cl)c(Cl)cc1Cl,-2.7656,0.0071999999999998,2,G3,256.472,2.5052000000000003,52.39780000000001,14.0,3.0,1.0,7.0,3.0,76.0,1.0,0.0,0.0,1.0,59.42,94.36003509162836,2.866629468975876,369.4428068749835,1,7742,training
-B-2998,"3,4-dichlorodiphenyl ether",InChI=1S/C12H8Cl2O/c13-11-7-6-10(8-12(11)14)15-9-4-2-1-3-5-9/h1-8H,QFQLZVAAQOJUFS-UHFFFAOYSA-N,Clc1ccc(Oc2ccccc2)cc1Cl,-4.7206,0.0,1,G1,239.101,4.785700000000003,62.97800000000003,15.0,1.0,0.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,9.23,98.2085750088312,2.217927485942461,454.43422798064194,1,7742,training
-B-3000,"2,3,4-trichloro-1,1'-biphenyl",InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H,IUYHQGMDSZOPDZ-UHFFFAOYSA-N,Clc1ccc(c2ccccc2)c(Cl)c1Cl,-6.1799,0.0,1,G1,257.547,5.313800000000001,66.90800000000002,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.6032582714405783,477.7259470533523,1,7742,training
-B-3001,"1,3,7-trichloronaphthalene",InChI=1S/C10H5Cl3/c11-7-2-1-6-3-8(12)5-10(13)9(6)4-7/h1-5H,CFEUGIGSIREATC-UHFFFAOYSA-N,Clc1ccc2cc(Cl)cc(Cl)c2c1,-6.5557,0.0,1,G1,231.509,4.800000000000001,58.978000000000016,13.0,0.0,0.0,3.0,0.0,66.0,2.0,0.0,0.0,2.0,0.0,91.02286633187718,2.865604547254021,462.921666081996,1,7742,training
-B-3002,"2,3,6-trichloronaphthalene",InChI=1S/C10H5Cl3/c11-8-2-1-6-4-9(12)10(13)5-7(6)3-8/h1-5H,ZYTLBFKRYKUCMJ-UHFFFAOYSA-N,Clc1ccc2cc(Cl)c(Cl)cc2c1,-7.1419,0.0,1,G1,231.509,4.800000000000001,58.978000000000016,13.0,0.0,0.0,3.0,0.0,66.0,2.0,0.0,0.0,2.0,0.0,91.02286633187718,2.81148314052133,462.921666081996,1,7742,training
-B-3003,"1,4,6,7-tetrachloronaphthalene",InChI=1S/C10H4Cl4/c11-7-1-2-8(12)6-4-10(14)9(13)3-5(6)7/h1-4H,VJZRCIYSYVGDMU-UHFFFAOYSA-N,Clc1ccc(Cl)c2cc(Cl)c(Cl)cc12,-7.5163,0.0,1,G1,265.954,5.453400000000001,63.988000000000014,14.0,0.0,0.0,4.0,0.0,72.0,2.0,0.0,0.0,2.0,0.0,101.32613255875884,2.939662117659623,458.4384246991103,1,7742,training
-B-3004,mepronil,"InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)",BCTQJXQXJVLSIG-UHFFFAOYSA-N,CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1,-4.3265,0.0,1,G1,269.344,4.034520000000002,81.33820000000004,20.0,2.0,1.0,3.0,4.0,104.0,2.0,0.0,0.0,2.0,38.33,119.13813741070274,2.1387695562613644,605.4439286963352,1,7742,training
-B-3007,"2,2',3,4,4',6-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H,SPOPSCCFZQFGDL-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2c(Cl)cc(Cl)c(Cl)c2Cl,-7.4721,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.750703090216793,620.4500798683472,1,7742,training
-B-3008,"2-heptanol, 4-methyl-","InChI=1S/C8H18O/c1-4-5-7(2)6-8(3)9/h7-9H,4-6H2,1-3H3",GUHWHNUGIGOSCN-UHFFFAOYSA-N,CCCC(C)CC(C)O,-1.8779,0.0,1,G1,130.231,2.1935000000000007,40.369800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.151251388899732,59.58797503894244,1,7742,training
-B-3010,"benzenepropanal, .alpha.-oxo-","InChI=1S/C9H8O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2",OFMBSIAKTAZWIE-UHFFFAOYSA-N,O=CC(=O)Cc1ccccc1,-2.1707,0.0,1,G1,148.161,0.9971,41.21700000000002,11.0,2.0,0.0,2.0,3.0,56.0,1.0,0.0,0.0,1.0,34.14,64.84927366277431,2.647835114505797,251.52506007307375,1,7742,training
-B-3011,"2,2',4,6,6'-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H,MTCPZNVSDFCBBE-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,-7.316,0.0,1,G1,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.774273182720975,533.848938365776,1,7742,training
-B-3012,"2,3',4,4',6-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-7-4-10(16)12(11(17)5-7)6-1-2-8(14)9(15)3-6/h1-5H,OAEQTHQGPZKTQP-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1)c2ccc(Cl)c(Cl)c2,-7.91,0.0,1,G1,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.639998808906808,554.0989383657761,1,7742,training
-B-3013,"1,1'-biphenyl, 2,3',4,5',6-pentachloro-",InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)12-10(16)4-9(15)5-11(12)17/h1-5H,XBVSGJGMWSKAKL-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1)c2cc(Cl)cc(Cl)c2,-7.92,0.0,1,G1,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.6780260504128828,533.848938365776,1,7742,training
-B-3014,"1(2h)-pyrimidinecarboxamide, 5-fluoro-3,4-dichlo","InChI=1S/C11H8FN3O3/c12-8-6-15(11(18)14-9(8)16)10(17)13-7-4-2-1-3-5-7/h1-6H,(H,13,17)(H,14,16,18)",PXXNTSRWKSCFCK-UHFFFAOYSA-N,FC1=CN(C(=O)NC1=O)C(=O)Nc2ccccc2,-1.6184,0.0,1,G1,249.201,0.7558999999999999,62.13940000000001,18.0,4.0,2.0,7.0,1.0,92.0,2.0,0.0,0.0,2.0,83.96000000000001,99.70267077511154,2.329744483069523,690.669892566019,1,7742,training
-B-3016,t-butylphenyl diphenyl phosphate,"InChI=1S/C22H23O4P/c1-22(2,3)18-14-16-21(17-15-18)26-27(23,24-19-10-6-4-7-11-19)25-20-12-8-5-9-13-20/h4-17H,1-3H3",ULGAVXUJJBOWOD-UHFFFAOYSA-N,CC(C)(C)c1ccc(O[P](=O)(Oc2ccccc2)Oc3ccccc3)cc1,-5.0774,0.0,1,G1,382.3960000000001,6.629000000000006,107.51650000000004,27.0,4.0,0.0,5.0,6.0,140.0,3.0,0.0,0.0,3.0,44.760000000000005,159.89560635220712,1.8587929384863016,855.0526320420856,1,7742,training
-B-3017,tolclofos-methyl,"InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3",OBZIQQJJIKNWNO-UHFFFAOYSA-N,CO[P](=S)(OC)Oc1c(Cl)cc(C)cc1Cl,-5.4374,0.2198000000000002,2,G3,301.131,4.197920000000002,70.13000000000002,16.0,4.0,0.0,7.0,4.0,90.0,1.0,0.0,0.0,1.0,27.69,109.85332570818376,3.108550682382984,407.7574288999408,1,7742,training
-B-3019,"3,4,5-trichloro-2-methoxyphenol","InChI=1S/C7H5Cl3O2/c1-12-7-4(11)2-3(8)5(9)6(7)10/h2,11H,1H3",RKEHLKXRUVUBJN-UHFFFAOYSA-N,COc1c(O)cc(Cl)c(Cl)c1Cl,-2.8712,0.0,1,G1,227.474,3.3610000000000007,49.688800000000015,12.0,2.0,1.0,5.0,1.0,66.0,1.0,0.0,0.0,1.0,29.46,84.61392289624148,3.4044783988899967,312.0100650052086,1,7742,training
-B-3020,"2,3,4,7,8-pentachlorodibenzofuran",InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H,OGBQILNBLMPPDP-UHFFFAOYSA-N,Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl,-9.1609,0.0195499999999997,2,G3,340.4200000000001,6.853,78.77000000000001,18.0,1.0,0.0,6.0,0.0,92.0,3.0,0.0,0.0,3.0,13.14,127.10539258145256,2.5601781520814355,790.34839029179,1,7742,training
-B-3021,"1(3h)-isobenzofuranone, 6-amino-","InChI=1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2",ZIJZDNKZJZUROE-UHFFFAOYSA-N,Nc1ccc2COC(=O)c2c1,-2.0414,0.0,1,G1,149.149,0.9392,39.97390000000001,11.0,3.0,1.0,3.0,0.0,56.0,1.0,0.0,1.0,2.0,52.32,63.7704142213243,2.60360667998887,319.8681387531291,1,7742,training
-B-3023,phenisopham,"InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22)",PWEOEHNGYFXZLI-UHFFFAOYSA-N,CCN(C(=O)Oc1cccc(NC(=O)OC(C)C)c1)c2ccccc2,-5.0574,0.0,1,G1,342.39500000000004,4.668800000000004,97.16770000000004,25.0,4.0,1.0,6.0,5.0,132.0,2.0,0.0,0.0,2.0,67.87,146.9029226392499,2.0526631571633693,716.3738487730229,1,7742,training
-B-3025,"acetamide, n-[2-(benzoyloxy)ethyl]-n-methyl-","InChI=1S/C12H15NO3/c1-10(14)13(2)8-9-16-12(15)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3",XPLCQMPBJPQJNU-UHFFFAOYSA-N,CN(CCOC(=O)c1ccccc1)C(C)=O,-0.8494,0.0,1,G1,221.256,1.3217,60.03550000000004,16.0,3.0,0.0,4.0,4.0,86.0,1.0,0.0,0.0,1.0,46.61,94.8174789056744,2.341729508317204,361.7864391863981,1,7742,training
-B-3026,furalaxyl,"InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3",CIEXPHRYOLIQQD-UHFFFAOYSA-N,COC(=O)C(C)N(C(=O)c1occc1)c2c(C)cccc2C,-3.1173,0.0,1,G1,301.34200000000004,3.1047400000000023,82.91150000000005,22.0,4.0,0.0,5.0,4.0,116.0,2.0,0.0,0.0,2.0,59.75,129.0338444902119,2.552598305813812,655.7223142258466,1,7742,training
-B-3030,"benzenamine, 4-methyl-2-[(4-methylphenyl)azo]-","InChI=1S/C14H15N3/c1-10-3-6-12(7-4-10)16-17-14-9-11(2)5-8-13(14)15/h3-9H,15H2,1-2H3",BBVUAJTZGSWJDD-UHFFFAOYSA-N,Cc1ccc(cc1)N=Nc2cc(C)ccc2N,-3.9031,0.0,1,G1,225.295,4.301040000000003,70.94640000000003,17.0,3.0,1.0,3.0,2.0,86.0,2.0,0.0,0.0,2.0,50.74,101.005050095856,2.2523482219371145,541.8938223871523,1,7742,training
-B-3031,"2,4(3h,5h)-pyrimidinedione, 6-amino-5,5-diethyl-","InChI=1S/C8H13N3O2/c1-3-8(4-2)5(9)10-7(13)11-6(8)12/h3-4H2,1-2H3,(H3,9,10,11,12,13)",SSNMPSGFZBQHKA-UHFFFAOYSA-N,CCC1(CC)C(=NC(=O)NC1=O)N,-1.3967,0.0,1,G1,183.211,0.3998000000000001,48.17610000000001,13.0,3.0,2.0,5.0,2.0,72.0,0.0,0.0,1.0,1.0,84.55,76.396134241645,3.140075231932778,279.11372655107,1,7742,training
-B-3032,"1(3h)-isobenzofuranone, 3-methyl-6-nitro-","InChI=1S/C9H7NO4/c1-5-7-3-2-6(10(12)13)4-8(7)9(11)14-5/h2-5H,1H3",DJBQBNLHDSCAJI-UHFFFAOYSA-N,CC1OC(=O)c2cc(ccc12)[N+]([O-])=O,-2.6157,0.0,1,G1,193.158,1.8262,46.92690000000001,14.0,4.0,0.0,5.0,1.0,72.0,1.0,0.0,1.0,2.0,69.44,79.448441361208,2.551795188462776,426.8201728130743,1,7742,training
-B-3033,"4'-(Bis(2-hydroxyethyl)amino)-2,6-dichloro-2'-methyl-4-nitroazobenzene","InChI=1S/C17H18Cl2N4O4/c1-11-8-12(22(4-6-24)5-7-25)2-3-16(11)20-21-17-14(18)9-13(23(26)27)10-15(17)19/h2-3,8-10,24-25H,4-7H2,1H3",VJCRGIYTUNCUJU-UHFFFAOYSA-N,Cc1cc(ccc1N=Nc2c(Cl)cc(cc2Cl)[N+]([O-])=O)N(CCO)CCO,-5.9592,0.0,1,G1,413.26100000000025,4.416420000000005,104.85600000000004,27.0,7.0,2.0,10.0,8.0,144.0,2.0,0.0,0.0,2.0,111.56,165.3677950928916,2.287471573882366,831.817316138056,1,7742,training
-B-3035,flamprop,"InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)",YQVMVCCFZCMYQB-UHFFFAOYSA-N,CC(N(c1ccc(F)c(Cl)c1)C(=O)c2ccccc2)C(O)=O,-4.2474,0.0,1,G1,321.735,3.599000000000002,81.75930000000005,22.0,2.0,1.0,6.0,4.0,114.0,2.0,0.0,0.0,2.0,57.61000000000001,131.29417903544228,2.490807425739386,705.7920359637423,1,7742,training
-B-3036,ofurace,"InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3",OWDLFBLNMPCXSD-UHFFFAOYSA-N,Cc1cccc(C)c1N(C2CCOC2=O)C(=O)CCl,-3.2855,0.0,1,G1,281.7389999999999,2.19074,73.48600000000003,19.0,3.0,0.0,5.0,3.0,102.0,1.0,1.0,1.0,2.0,46.61,116.84479820782006,2.4871959803025745,495.1625826913681,1,7742,training
-B-3037,ranimustine,"InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)",AHHFEZNOXOZZQA-UHFFFAOYSA-N,COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O,-1.5613,0.8241499999999999,2,G2,327.721,-1.6277999999999992,70.3101,21.0,8.0,4.0,11.0,6.0,122.0,0.0,1.0,1.0,1.0,140.92000000000002,125.06704280467387,2.568048586578209,359.5430248505716,1,7742,training
-B-3038,"2,4,4'-trichlorodiphenyl ether",InChI=1S/C12H7Cl3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H,PIORTDHJOLELKR-UHFFFAOYSA-N,Clc1ccc(Oc2ccc(Cl)cc2Cl)cc1,-6.2196,0.0,1,G1,273.546,5.4391000000000025,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.51184123571288,2.2338171177404904,494.11710147761767,1,7742,training
-B-3039,"phosphoric acid, dimethyl propyl ester","InChI=1S/C5H13O4P/c1-4-5-9-10(6,7-2)8-3/h4-5H2,1-3H3",GMSOIBLTSDGVEX-UHFFFAOYSA-N,CCCO[P](=O)(OC)OC,0.4733,0.0,1,G1,168.129,1.8139,37.86750000000001,10.0,4.0,0.0,5.0,5.0,62.0,0.0,0.0,0.0,0.0,44.760000000000005,61.089265848411706,3.701381399280189,116.81635834269235,1,7742,training
-B-3041,"biphenyl, 2,2',3,4,4',6'-hexachloro-",InChI=1S/C12H4Cl6/c13-5-3-8(15)10(9(16)4-5)6-1-2-7(14)12(18)11(6)17/h1-4H,XBBRGUHRZBZMPP-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl,-8.2399,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.30809468685104,2.740907907026586,597.2000798683472,1,7742,training
-B-3043,thiodicarb,"InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+",XDOTVMNBCQVZKG-MKICQXMISA-N,CSC(/C)=N/OC(=O)N(C)SN(C)C(=O)O\N=C(/C)SC,-4.0055,0.1317500000000002,2,G3,354.4790000000001,3.079200000000002,89.32700000000003,21.0,9.0,0.0,11.0,4.0,120.0,0.0,0.0,0.0,0.0,83.8,136.43233912493596,4.332318493400809,392.52587049857226,1,7742,training
-B-3045,"2-propenoic acid, 3-(2-ethoxyphenyl)-, (e)-","InChI=1S/C11H12O3/c1-2-14-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/p-1/b8-7+",UXTDCJJEJZCEBF-BQYQJAHWSA-M,CCOc1ccccc1\C=C\C([O-])=O,-3.3248,0.0,1,G1,191.206,0.8483999999999998,51.65200000000002,14.0,3.0,0.0,3.0,4.0,74.0,1.0,0.0,0.0,1.0,49.36,82.63581174104242,2.888868796271823,342.1408100054958,1,7742,training
-B-3046,"1,1'-biphenyl, 2,2',4,5',6-pentachloro-",InChI=1S/C12H5Cl5/c13-6-1-2-9(15)8(3-6)12-10(16)4-7(14)5-11(12)17/h1-5H,PQHZWWBJPCNNGI-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2c(Cl)cc(Cl)cc2Cl,-7.47,0.0,1,G1,326.437,6.620600000000001,76.928,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.721680573659982,554.0989383657761,1,7742,training
-B-3047,"1,1'-biphenyl, 2,2',4,4',5,6'-hexachloro-",InChI=1S/C12H4Cl6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H,QXZHEJWDLVUFFB-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1)c2cc(Cl)c(Cl)cc2Cl,-8.1199,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.30809468685104,2.733182831913439,597.2000798683472,1,7742,training
-B-3048,"1,1'-biphenyl, 2,2',3,4,4',5,6'-heptachloro-",InChI=1S/C12H3Cl7/c13-4-1-6(14)9(7(15)2-4)5-3-8(16)11(18)12(19)10(5)17/h1-3H,RXRLRYZUMSYVLS-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,-8.68,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.8031278188653705,640.6079666719704,1,7742,training
-B-3049,"propane, 2,2-bis(methylsulfonyl)-","InChI=1S/C5H12O4S2/c1-5(2,10(3,6)7)11(4,8)9/h1-4H3",YBSYYLRYPMFRNL-UHFFFAOYSA-N,CC(C)([S](C)(=O)=O)[S](C)(=O)=O,-1.4504,0.0,1,G1,200.281,-0.1882999999999999,43.766600000000025,11.0,4.0,0.0,6.0,2.0,68.0,0.0,0.0,0.0,0.0,68.28,67.44981624898915,5.45452998442779,298.6787074344199,1,7742,training
-B-3050,"2(1h)-pyridinone, 5-iodo-1-methyl-","InChI=1S/C6H6INO/c1-8-4-5(7)2-3-6(8)9/h2-4H,1H3",RTQZQBKEGAUQLR-UHFFFAOYSA-N,CN1C=C(I)C=CC1=O,-0.0094,0.0,1,G1,235.024,0.9899,44.40000000000001,9.0,2.0,0.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,22.0,66.64932492252281,3.339139692242722,266.00552478320776,1,7742,training
-B-3056,"2,3',4,6-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-8-3-1-2-7(4-8)12-10(15)5-9(14)6-11(12)16/h1-6H,CKUBKYSLNCKBOI-UHFFFAOYSA-N,Clc1cccc(c1)c2c(Cl)cc(Cl)cc2Cl,-7.1547,0.0,1,G1,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.6442951728742,511.2871240740591,1,7742,training
-B-3057,"1,1'-biphenyl, 2,2',3,4',6'-pentachloro-",InChI=1S/C12H5Cl5/c13-6-4-9(15)11(10(16)5-6)7-2-1-3-8(14)12(7)17/h1-5H,GOFFZTAPOOICFT-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1)c2cccc(Cl)c2Cl,-7.3999,0.0,1,G1,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.7298469364606306,554.0989383657761,1,7742,training
-B-3058,"phosphorothioic acid, o-(dichloro(methylthio)phe","InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-8-6-9(12)11(13)10(7-8)19-3/h6-7H,4-5H2,1-3H3",SBLPWPLKGFWLKK-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1cc(Cl)c(Cl)c(SC)c1,-6.0807,0.0,1,G1,361.25200000000007,5.391600000000003,86.40800000000003,19.0,5.0,0.0,8.0,7.0,108.0,1.0,0.0,0.0,1.0,27.69,132.7063199623422,3.0301192617138946,475.2532565788354,1,7742,training
-B-3059,"o-diselenane-3,6-dicarboxylic acid, trans-(+)-","InChI=1S/C6H8O4Se2/c7-5(8)3-1-2-4(6(9)10)12-11-3/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1",JAGJLCZKVMJJDA-QWWZWVQMSA-N,OC(=O)[C@H]1CC[C@@H]([Se][Se]1)C(O)=O,-2.1053,0.0,1,G1,302.04600000000005,-0.1501999999999999,43.5136,12.0,2.0,2.0,6.0,2.0,68.0,0.0,1.0,1.0,1.0,74.6,80.58311841820112,2.3927770801931003,175.72476622436804,1,7742,training
-B-3060,"benzeneacetic acid, .alpha.-(ethylthio)-","InChI=1S/C10H12O2S/c1-2-13-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)",MMJGSXQXUWECJL-UHFFFAOYSA-N,CCSC(C(O)=O)c1ccccc1,-1.5686,0.0,1,G1,196.271,2.5654000000000003,54.95080000000003,13.0,2.0,1.0,3.0,4.0,70.0,1.0,0.0,0.0,1.0,37.3,81.97003745468842,2.822632605025796,271.5130516555259,1,7742,training
-B-3063,"glycine, n-[n-(2-bromo-1-oxopropyl)glycyl]-, (.+","InChI=1S/C7H11BrN2O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3H2,1H3,(H,9,11)(H,10,14)(H,12,13)",XDBDRCFCQAKVQM-UHFFFAOYSA-N,CC(Br)C(=O)NCC(=O)NCC(O)=O,-0.9642,0.0,1,G1,267.079,-0.9131999999999998,52.04420000000001,14.0,3.0,3.0,7.0,5.0,80.0,0.0,0.0,0.0,0.0,95.5,89.17497573939396,3.6398415535426554,241.84429394313943,1,7742,training
-B-3066,"2',3,4-trichlorodiphenyl ether",InChI=1S/C12H7Cl3O/c13-9-6-5-8(7-11(9)15)16-12-4-2-1-3-10(12)14/h1-7H,VBNJGYOQZAENPO-UHFFFAOYSA-N,Clc1ccc(Oc2ccccc2Cl)cc1Cl,-5.199,0.0,1,G1,273.546,5.4391000000000025,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.51184123571286,2.2750303381369075,511.3671014776177,1,7742,training
-B-3067,"propanoic acid, 2-(1-oxopropoxy)-, methyl ester","InChI=1S/C7H12O4/c1-4-6(8)11-5(2)7(9)10-3/h5H,4H2,1-3H3",QCHIRICIDKIMSH-UHFFFAOYSA-N,CCC(=O)OC(C)C(=O)OC,-0.8622,0.0,1,G1,160.16899999999998,0.5010999999999999,37.861,11.0,4.0,0.0,4.0,3.0,64.0,0.0,0.0,0.0,0.0,52.60000000000001,65.47903837331049,3.7663087916102,152.51956340253028,1,7742,training
-B-3072,"2,2',3,3',4,6-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-7(14)4-8(15)11(17)12(9)18/h1-4H,WDLTVNWWEZJMPF-UHFFFAOYSA-N,Clc1cccc(c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,-8.48,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.795894932778409,620.4500798683472,1,7742,training
-B-3073,"benzamide, 2,5-dihydroxy-n-(2-hydroxyethyl)-","InChI=1S/C9H11NO4/c11-4-3-10-9(14)7-5-6(12)1-2-8(7)13/h1-2,5,11-13H,3-4H2,(H,10,14)",YNCOLLPSNIHBGO-UHFFFAOYSA-N,OCCNC(=O)c1cc(O)ccc1O,-0.5436,0.0,1,G1,197.19,-0.1800999999999999,49.190600000000025,14.0,4.0,4.0,5.0,3.0,76.0,1.0,0.0,0.0,1.0,89.79,80.62031500292663,2.829841319109593,337.58388104417253,1,7742,training
-B-3074,"1,3,6-naphthalenetrisulfonic acid, 4-amino-","InChI=1S/C10H9NO9S3/c11-10-7-3-5(21(12,13)14)1-2-6(7)8(22(15,16)17)4-9(10)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)",SWHYBBGFRAEKOS-UHFFFAOYSA-N,Nc1c2cc(ccc2c(cc1[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O,-0.3188,0.0,1,G1,383.3810000000001,0.1620999999999999,77.80420000000004,23.0,7.0,4.0,13.0,3.0,126.0,2.0,0.0,0.0,2.0,189.13,130.33886637836673,3.1349845007467327,1131.8026065653878,1,7742,training
-B-3075,"benzenemethanol, 2,3(or 3,4)-dichloro-, methyl c","InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-3-2-4-7(10)8(6)11/h2-4H,5H2,1H3,(H,12,13)",SESJCOBCXSACPH-UHFFFAOYSA-N,CNC(=O)OCc1cccc(Cl)c1Cl,-3.1389,0.0,1,G1,234.082,2.849400000000001,55.70670000000002,14.0,2.0,1.0,5.0,2.0,76.0,1.0,0.0,0.0,1.0,38.33,91.9576914296088,2.675591917633231,341.5838810441725,1,7742,training
-B-3077,"urea, n-butyl-n-phenyl","InChI=1S/C11H16N2O/c1-2-3-9-13(11(12)14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,14)",GOGYHVOOMHFPAC-UHFFFAOYSA-N,CCCCN(C(N)=O)c1ccccc1,-1.2971,0.0,1,G1,192.26200000000003,2.3718000000000004,58.27940000000003,14.0,1.0,1.0,3.0,4.0,76.0,1.0,0.0,0.0,1.0,46.33,84.51736015873988,2.729890157645924,284.59882253390214,1,7742,training
-B-3078,"2,2',4,6-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-7-5-10(15)12(11(16)6-7)8-3-1-2-4-9(8)14/h1-6H,VLLVVZDKBSYMCG-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1)c2ccccc2Cl,-6.65,0.0,1,G1,291.9920000000001,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.7015622330877,2.69857105670864,511.2871240740591,1,7742,training
-B-3079,fenothiocarb,"InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3",HMIBKHHNXANVHR-UHFFFAOYSA-N,CN(C)C(=O)SCCCCOc1ccccc1,-3.9266,0.0,1,G1,253.367,3.2604000000000024,72.71200000000005,17.0,3.0,0.0,4.0,6.0,94.0,1.0,0.0,0.0,1.0,29.540000000000003,107.1440089453925,2.0013910130846315,327.45116411809533,1,7742,training
-B-3082,"benzeneacetonitrile, alpha-((cyanomethoxy)imino)","InChI=1S/C10H7N3O/c11-6-7-14-13-10(8-12)9-4-2-1-3-5-9/h1-5H,7H2/b13-10+",PYKLUAIDKVVEOS-JLHYYAGUSA-N,N#CCO/N=C(C#N)/c1ccccc1,-3.2899,0.0,1,G1,185.18600000000004,1.45446,50.157000000000025,14.0,4.0,0.0,4.0,3.0,68.0,1.0,0.0,0.0,1.0,69.16999999999999,81.63923715486582,2.797492929880006,397.615554370691,1,7742,training
-B-3084,"3,4,4'-trichlorodiphenyl ether",InChI=1S/C12H7Cl3O/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,FTZDEZOARSJHGU-UHFFFAOYSA-N,Clc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1,-5.6603,0.0,1,G1,273.546,5.4391000000000025,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.51184123571288,2.202300622664076,494.11710147761767,1,7742,training
-B-3085,"pentanamide, 2-bromo-2-propyl-","InChI=1S/C8H16BrNO/c1-3-5-8(9,6-4-2)7(10)11/h3-6H2,1-2H3,(H2,10,11)",KORNHGGSVGTRLI-UHFFFAOYSA-N,CCCC(Br)(CCC)C(N)=O,-1.8281,0.0,1,G1,222.12599999999995,2.2056,50.66840000000003,11.0,1.0,1.0,3.0,5.0,66.0,0.0,0.0,0.0,0.0,43.09,76.66280623130366,4.127318691842808,130.05374780501026,1,7742,training
-B-3086,flamprop-m-methyl,"InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m1/s1",RBNIGDFIUWJJEV-LLVKDONJSA-N,COC(=O)[C@@H](C)N(C(=O)c1ccccc1)c2ccc(F)c(Cl)c2,-4.3219,0.0,1,G1,335.76200000000006,3.687400000000003,86.13950000000003,23.0,3.0,0.0,6.0,4.0,120.0,2.0,0.0,0.0,2.0,46.61,137.97843262714974,2.4887313311616253,721.0333484678116,1,7742,training
-B-3087,flamprop-m-isopropyl,"InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3/t13-/m1/s1",IKVXBIIHQGXQRQ-CYBMUJFWSA-N,CC(C)OC(=O)[C@@H](C)N(C(=O)c1ccccc1)c2ccc(F)c(Cl)c2,-4.4817,0.0,1,G1,363.816,4.466000000000005,95.35150000000004,25.0,3.0,0.0,6.0,5.0,132.0,2.0,0.0,0.0,2.0,46.61,150.70831685594297,2.4507817228967568,764.519451387341,1,7742,training
-B-3088,diofenolan,"InChI=1S/C18H20O4/c1-2-18-20-13-17(22-18)12-19-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3/t17-,18+/m1/s1",ZDOOQPFIGYHZFV-MSOLQXFVSA-N,CC[C@H]1OC[C@@H](COc2ccc(Oc3ccccc3)cc2)O1,-4.7874,0.0,1,G1,300.35400000000004,4.009200000000003,83.35700000000006,22.0,4.0,0.0,4.0,6.0,116.0,2.0,1.0,1.0,3.0,36.92,130.12649977643898,1.492719458863394,567.4008443303036,1,7742,training
-B-3089,"1h-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-","InChI=1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h6H,4-5H2,1-3H3",XJKSERUTELYNMR-UHFFFAOYSA-N,CCCN1C(=O)N(C)c2ncn(C)c2C1=O,-1.2082,0.0,1,G1,222.248,-0.1563000000000005,60.50600000000003,16.0,6.0,0.0,6.0,2.0,86.0,2.0,0.0,0.0,2.0,61.82,91.75884124694257,2.978070967024061,647.1083863008886,1,7742,training
-B-3090,"ethanamine, n,2-dichloro-n-(2-chloroethyl)-",InChI=1S/C4H8Cl3N/c5-1-3-8(7)4-2-6/h1-4H2,HEMZNEGKTOHOHW-UHFFFAOYSA-N,ClCCN(Cl)CCCl,-1.9203,0.0,1,G1,176.474,1.9198,38.866000000000014,8.0,1.0,0.0,4.0,4.0,50.0,0.0,0.0,0.0,0.0,3.24,64.61538055442078,2.919612641438553,44.54808140664299,1,7742,training
-B-3091,cycloprothrin,"InChI=1S/C26H21Cl2NO4/c1-2-31-20-13-11-19(12-14-20)25(17-26(25,27)28)24(30)33-23(16-29)18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-15,23H,2,17H2,1H3",CGTWCAVZZBLHQH-UHFFFAOYSA-N,CCOc1ccc(cc1)C2(CC2(Cl)Cl)C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3,-6.7243,0.0,1,G1,482.36300000000017,6.501080000000004,125.747,33.0,5.0,0.0,7.0,8.0,168.0,3.0,1.0,1.0,4.0,68.55,201.96056721706503,1.545987931978099,1174.9012057648777,1,7742,training
-B-3092,"1-piperazinecarboxylic acid, 4,4'-methylenebis-,","InChI=1S/C15H28N4O4/c1-3-22-14(20)18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)15(21)23-4-2/h3-13H2,1-2H3",UOCUDGZQFFDOMM-UHFFFAOYSA-N,CCOC(=O)N1CCN(CC1)CN2CCN(CC2)C(=O)OCC,-0.8443,0.0,1,G1,328.41300000000007,0.4921000000000013,85.20300000000006,23.0,6.0,0.0,8.0,4.0,132.0,0.0,2.0,2.0,2.0,65.56,137.4262476622384,1.658172928840565,354.93811511172584,1,7742,training
-B-3093,"1(2h)-pyrimidinecarboxamide, n-butyl-5-fluoro-3,","InChI=1S/C9H12FN3O3/c1-2-3-4-11-8(15)13-5-6(10)7(14)12-9(13)16/h5H,2-4H2,1H3,(H,11,15)(H,12,14,16)",PVSNDBKXSKXPHM-UHFFFAOYSA-N,CCCCNC(=O)N1C=C(F)C(=O)NC1=O,-2.4464,0.0,1,G1,229.211,0.0334999999999999,54.98540000000001,16.0,4.0,2.0,7.0,3.0,88.0,1.0,0.0,0.0,1.0,83.96000000000001,90.10534502663394,2.87782601403682,491.5079570266074,1,7742,training
-B-3094,anilofos,"InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3",NXQDBZGWYSEGFL-UHFFFAOYSA-N,CO[P](=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,-4.4321,0.0,1,G1,367.86,4.331900000000004,94.83500000000004,21.0,5.0,0.0,8.0,7.0,118.0,1.0,0.0,0.0,1.0,38.77,139.60266286998527,2.842070207560657,516.6525869673495,1,7742,training
-B-3098,triflumuron,"InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)",XAIPTRIXGHTTNT-UHFFFAOYSA-N,FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1,-7.1568,0.0,1,G1,358.7030000000001,4.200500000000002,81.06190000000001,24.0,3.0,2.0,9.0,3.0,126.0,2.0,0.0,0.0,2.0,67.43,138.9195099012217,1.9497265485235744,748.3746507232842,1,7742,training
-B-3099,"acetamide, 2-(benzoyloxy)-","InChI=1S/C9H9NO3/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)",HBEWADIWKZVJSD-UHFFFAOYSA-N,NC(=O)COC(=O)c1ccccc1,-1.6405,0.0,1,G1,179.175,0.3286999999999997,45.918900000000015,13.0,3.0,1.0,4.0,3.0,68.0,1.0,0.0,0.0,1.0,69.39000000000001,75.30270958929393,2.544573341953591,307.89566977313564,1,7742,training
-B-3100,"acetamide, 2-(benzoyloxy)-n-ethyl-","InChI=1S/C11H13NO3/c1-2-12-10(13)8-15-11(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)",FPWKJKWOCSENMO-UHFFFAOYSA-N,CCNC(=O)COC(=O)c1ccccc1,-2.2373,0.0,1,G1,207.229,0.9794999999999998,55.40820000000003,15.0,3.0,1.0,4.0,4.0,80.0,1.0,0.0,0.0,1.0,55.4,88.24256530468247,2.404221436579065,334.9460875329806,1,7742,training
-B-3101,"benzoic acid, 2-(diethylamino)-2-oxoethyl ester","InChI=1S/C13H17NO3/c1-3-14(4-2)12(15)10-17-13(16)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3",MTAAHMQCSJMGHI-UHFFFAOYSA-N,CCN(CC)C(=O)COC(=O)c1ccccc1,-2.0706,0.0,1,G1,235.283,1.7117999999999998,64.65250000000005,17.0,3.0,0.0,4.0,5.0,92.0,1.0,0.0,0.0,1.0,46.61,101.18242102007102,2.4626162361341715,371.5107816340442,1,7742,training
-B-3102,"dl-alanine, n-ethyl-","InChI=1S/C5H11NO2/c1-3-6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)",DATPFTPVGIHCCM-UHFFFAOYSA-N,CCNC(C)C(O)=O,0.6522,0.0,1,G1,117.14799999999998,0.0690000000000001,30.77449999999999,8.0,2.0,2.0,3.0,3.0,48.0,0.0,0.0,0.0,0.0,49.33,48.7046375212638,3.318087197283996,82.49785513558373,1,7742,training
-B-3104,"2,2',3,4,4'-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-6-1-2-7(10(15)5-6)8-3-4-9(14)12(17)11(8)16/h1-5H,LACXVZHAJMVESG-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl,-7.62,0.0899999999999998,2,G3,326.437,6.620600000000001,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.649505991756738,577.3489383657761,1,7742,training
-B-3105,4(1h)-pteridinethione,"InChI=1S/C6H4N4S/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",GTLUQRDIJWHQGF-UHFFFAOYSA-N,S=C1N=CNc2nccnc12,-2.6471,0.14355,2,G3,164.193,1.0823899999999995,42.517700000000005,11.0,4.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,54.46,67.35043982222311,3.0307899009392414,430.28037088475946,1,7742,training
-B-3106,"1,3-propanediol, 2-nitro-1-phenyl-, diacetate (e","InChI=1S/C13H15NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3",AYBALPYBYZFKDS-UHFFFAOYSA-N,CC(=O)OCC(C(OC(C)=O)c1ccccc1)[N+]([O-])=O,-3.972,0.0,1,G1,281.26400000000007,1.4992,68.36440000000003,20.0,6.0,0.0,7.0,6.0,108.0,1.0,0.0,0.0,1.0,95.74,115.18910830187431,3.014435408643494,486.8945651123188,1,7742,training
-B-3107,fenitropan,"InChI=1S/C13H15NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3/t12-,13+/m1/s1",AYBALPYBYZFKDS-OLZOCXBDSA-N,CC(=O)OC[C@H]([C@@H](OC(C)=O)c1ccccc1)[N+]([O-])=O,-3.972,0.0,1,G1,281.26400000000007,1.4992,68.36440000000003,20.0,6.0,0.0,7.0,6.0,108.0,1.0,0.0,0.0,1.0,95.74,115.18910830187431,3.014435408643494,486.8945651123188,1,7742,training
-B-3109,esfenvalerate,"InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m0/s1",NYPJDWWKZLNGGM-BJKOFHAPSA-N,CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3,-8.3221,0.0,1,G1,419.908,6.679980000000006,116.43500000000004,30.0,4.0,0.0,5.0,7.0,152.0,3.0,0.0,0.0,3.0,59.32000000000001,181.1846447998092,1.7833639861151818,1026.2643155669198,1,7742,training
-B-3111,flutolanil,"InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)",PTCGDEVVHUXTMP-UHFFFAOYSA-N,CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,-4.6947,0.0823499999999999,2,G3,323.314,4.744900000000003,81.60320000000003,23.0,2.0,1.0,6.0,4.0,122.0,2.0,0.0,0.0,2.0,38.33,131.63474361948144,2.2346154896105133,696.2329895909495,1,7742,training
-B-3112,fenoxaprop ethyl,"InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3",PQKBPHSEKWERTG-UHFFFAOYSA-N,CCOC(=O)C(C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1,-5.6042,0.0,1,G1,361.78100000000006,4.603900000000003,92.25800000000002,25.0,6.0,0.0,7.0,6.0,130.0,3.0,0.0,0.0,3.0,70.79,148.81427368974866,1.6601842524090904,874.8087391960878,1,7742,training
-B-3113,"3,3',4-trichlorodiphenyl ether",InChI=1S/C12H7Cl3O/c13-8-2-1-3-9(6-8)16-10-4-5-11(14)12(15)7-10/h1-7H,BUKLLCIUMZELOH-UHFFFAOYSA-N,Clc1cccc(Oc2ccc(Cl)c(Cl)c2)c1,-5.437,0.0,1,G1,273.546,5.439100000000002,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.51184123571288,2.236425167129567,511.3671014776177,1,7742,training
-B-3114,tralomethrin,"InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1",YWSCPYYRJXKUDB-KAKFPZCNSA-N,CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2,-6.9197,0.0,1,G1,665.0140000000001,7.460980000000005,130.39199999999994,30.0,4.0,0.0,8.0,6.0,158.0,2.0,1.0,1.0,3.0,59.32000000000001,209.38346997908948,1.7234534010977325,952.8452735247254,1,7742,training
-B-3119,metazachlor,"InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3",STEPQTYSZVCJPV-UHFFFAOYSA-N,Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl,-2.8102,0.6999,2,G2,277.755,2.729440000000001,76.34900000000003,19.0,3.0,0.0,5.0,4.0,100.0,2.0,0.0,0.0,2.0,38.13,117.14506335163372,2.399528775502118,545.8249830814397,1,7742,training
-B-3120,"urea, (1,1-diethylpropyl)-","InChI=1S/C8H18N2O/c1-4-8(5-2,6-3)10-7(9)11/h4-6H2,1-3H3,(H3,9,10,11)",KTVHWABXSLMMCT-UHFFFAOYSA-N,CCC(CC)(CC)NC(N)=O,-1.8191,0.0,1,G1,158.24499999999998,1.6235,46.32310000000001,11.0,1.0,2.0,3.0,4.0,66.0,0.0,0.0,0.0,0.0,55.12,68.34512080927031,4.160038813329765,121.78908529851988,1,7742,training
-B-3121,fenpropimorph,"InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3",RYAUSSKQMZRMAI-UHFFFAOYSA-N,CC(CN1CC(C)OC(C)C1)Cc2ccc(cc2)C(C)(C)C,-2.4821,0.0,1,G1,303.49000000000007,4.271900000000004,94.45900000000007,22.0,2.0,0.0,2.0,4.0,124.0,1.0,1.0,1.0,2.0,12.47,136.40814046723054,1.8748773238102476,449.5907426226766,1,7742,training
-B-3122,alpha-cypermethrin,"InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18?,20-/m0/s1",KAATUXNTWXVJKI-DXCJPMOASA-N,CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-7.6194,0.0,1,G1,416.30400000000014,6.177980000000004,107.954,28.0,4.0,0.0,6.0,6.0,144.0,2.0,1.0,1.0,3.0,59.32000000000001,173.83020897810317,1.7214814947399866,930.2980937199308,1,7742,training
-B-3124,"dibenzofuran, 1,2,3,4,6,7,8-heptachloro-",InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H,WDMKCPIVJOGHBF-UHFFFAOYSA-N,Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c(Cl)c1Cl,-11.4817,0.0,1,G1,409.31000000000006,8.159799999999999,88.78999999999999,20.0,1.0,0.0,8.0,0.0,104.0,3.0,0.0,0.0,3.0,13.14,147.7119250352159,2.670847808177488,881.2503103410705,1,7742,training
-B-3125,fenpropimorph,"InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+",RYAUSSKQMZRMAI-ALOPSCKCSA-N,CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C,-4.8487,0.60585,2,G2,303.49000000000007,4.271900000000004,94.45900000000007,22.0,2.0,0.0,2.0,4.0,124.0,1.0,1.0,1.0,2.0,12.47,136.40814046723054,1.8748773238102476,449.5907426226766,1,7742,training
-B-3126,"dibenzofuran, 2,3,7,8-tetrabromo-",InChI=1S/C12H4Br4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H,HCSRVQXNLHZQNM-UHFFFAOYSA-N,Brc1cc2oc3cc(Br)c(Br)cc3c2cc1Br,-6.8395,0.0,1,G1,483.77900000000005,6.636000000000001,84.52000000000001,17.0,1.0,0.0,5.0,0.0,86.0,3.0,0.0,0.0,3.0,13.14,131.05925186960965,2.5110009946515177,682.9202949036774,1,7742,training
-B-3128,"glycine, n-(aminocarbonyl)-n-nitroso-, ethyl est","InChI=1S/C5H9N3O4/c1-2-12-4(9)3-8(7-11)5(6)10/h2-3H2,1H3,(H2,6,10)",RFAPTJJTVLWLJY-UHFFFAOYSA-N,CCOC(=O)CN(N=O)C(N)=O,0.7566,0.0,1,G1,175.144,-0.3884000000000002,38.7174,12.0,5.0,1.0,7.0,4.0,68.0,0.0,0.0,0.0,0.0,102.06,68.40020128669194,3.9372524971283616,193.13235378876152,1,7742,training
-B-3129,"2,2',4,5,5'-pentabromobiphenyl",InChI=1S/C12H5Br5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H,OELBLPCWLAWABI-UHFFFAOYSA-N,Brc1ccc(Br)c(c1)c2cc(Br)c(Br)cc2Br,-9.7256,0.0,1,G1,548.692,7.166100000000003,90.378,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,141.8262353537678,2.6779540918569533,577.348938365776,1,7742,training
-B-3131,"1,7-naphthyridin-8(7h)-one","InChI=1S/C8H6N2O/c11-8-7-6(3-5-10-8)2-1-4-9-7/h1-5H,(H,10,11)",VTUQISVBYRDYAW-UHFFFAOYSA-N,O=C1NC=Cc2cccnc12,-1.1428,0.0,1,G1,146.14899999999997,0.9231,42.36370000000001,11.0,2.0,1.0,3.0,0.0,54.0,2.0,0.0,0.0,2.0,45.75,62.71388571316895,3.0307899009392414,427.7901458890864,1,7742,training
-B-3132,azafenidin,"InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2",XOEMATDHVZOBSG-UHFFFAOYSA-N,Clc1cc(Cl)c(cc1OCC#C)N2N=C3CCCCN3C2=O,-4.3251,0.0,1,G1,338.19400000000013,2.6891000000000007,85.11000000000003,22.0,5.0,0.0,7.0,3.0,114.0,2.0,0.0,1.0,3.0,49.05,136.954939072484,2.1020456381869006,817.415769604436,1,7742,training
-B-3133,cyhalothrin,"InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-",ZXQYGBMAQZUVMI-UNOMPAQXSA-N,CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-7.9541,0.0,1,G1,449.8560000000001,6.543980000000005,108.156,31.0,4.0,0.0,8.0,6.0,162.0,2.0,1.0,1.0,3.0,59.32000000000001,182.3884910743968,1.7229707400890295,1028.3524836641898,1,7742,training
-B-3135,forchlorfenuron,"InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)",GPXLRLUVLMHHIK-UHFFFAOYSA-N,Clc1cc(NC(=O)Nc2ccccc2)ccn1,-3.8028,0.0,1,G1,247.68500000000003,3.3790000000000004,68.33040000000001,17.0,2.0,2.0,5.0,2.0,86.0,2.0,0.0,0.0,2.0,54.02,103.63760011504564,1.9834326164411504,516.1690076839118,1,7742,training
-B-3136,"2,2',4,6'-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-7-4-5-8(11(16)6-7)12-9(14)2-1-3-10(12)15/h1-6H,WVHNUGRFECMVLQ-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2c(Cl)cccc2Cl,-6.65,0.0,1,G1,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.676215702426927,514.2871240740591,1,7742,training
-B-3138,"1,1'-biphenyl, 2,2',3,4',5-pentachloro-",InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H,SUOAMBOBSWRMNQ-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2cc(Cl)cc(Cl)c2Cl,-7.82,0.0,1,G1,326.437,6.620600000000001,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.678715122779036,577.3489383657761,1,7742,training
-B-3139,"1,1'-biphenyl, 2,3,3',5',6-pentachloro-",InChI=1S/C12H5Cl5/c13-7-3-6(4-8(14)5-7)11-9(15)1-2-10(16)12(11)17/h1-5H,YDGFMDPEJCJZEV-UHFFFAOYSA-N,Clc1cc(Cl)cc(c1)c2c(Cl)ccc(Cl)c2Cl,-7.95,0.0,1,G1,326.437,6.620600000000001,76.928,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.7160635057860123,557.0989383657761,1,7742,training
-B-3140,"1,1'-biphenyl, 2,3,4',5,6-pentachloro-",InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-11(16)8(14)5-9(15)12(10)17/h1-5H,ZDDZPDTVCZLFFC-UHFFFAOYSA-N,Clc1ccc(cc1)c2c(Cl)c(Cl)cc(Cl)c2Cl,-7.88,0.0,1,G1,326.437,6.6206000000000005,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.699844708348423,533.848938365776,1,7742,training
-B-3141,"2,3',4,5,5'-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)9-4-11(16)12(17)5-10(9)15/h1-5H,ZLGYJAIAVPVCNF-UHFFFAOYSA-N,Clc1cc(Cl)cc(c1)c2cc(Cl)c(Cl)cc2Cl,-7.47,0.0,1,G1,326.437,6.620600000000001,76.928,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.63572244618492,557.098938365776,1,7742,training
-B-3142,"1,1'-biphenyl, 2,2',3,4,5',6-hexachloro-",InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H,CXXRQFOKRZJAJA-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2c(Cl)cc(Cl)c(Cl)c2Cl,-8.01,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.7888724998539813,620.4500798683472,1,7742,training
-B-3143,"2,2',3,4,5,6'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-6-2-1-3-7(14)9(6)5-4-8(15)11(17)12(18)10(5)16/h1-4H,UQPQKLGBEKEZBV-UHFFFAOYSA-N,Clc1cc(c(Cl)c(Cl)c1Cl)c2c(Cl)cccc2Cl,-8.13,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.30809468685104,2.8033057880593457,600.2000798683471,1,7742,training
-B-3144,"2,2',3,3',4,5,5',6-octachlorobiphenyl",InChI=1S/C12H2Cl8/c13-3-1-4(7(15)5(14)2-3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H,PJHBSPRZHUOIAS-UHFFFAOYSA-N,Clc1cc(Cl)c(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-9.42,0.0,1,G1,429.77200000000016,8.580799999999998,91.958,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.9146271406144,2.906319943148304,678.3291147319976,1,7742,training
-B-3145,proglinazine ethyl,"InChI=1S/C10H16ClN5O2/c1-4-18-7(17)5-12-9-14-8(11)15-10(16-9)13-6(2)3/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)",QQADVTSTCZBBOE-UHFFFAOYSA-N,CCOC(=O)CNc1nc(Cl)nc(NC(C)C)n1,-2.5622,0.0,1,G1,273.72400000000005,1.3202999999999996,68.71840000000002,18.0,7.0,2.0,8.0,6.0,100.0,1.0,0.0,0.0,1.0,89.03,110.32299978676112,2.646984480865104,413.2545543588203,1,7742,training
-B-3146,"guanidine, n,n'-bis(4-methoxyphenyl)-","InChI=1S/C15H17N3O2/c1-19-13-7-3-11(4-8-13)17-15(16)18-12-5-9-14(20-2)10-6-12/h3-10H,1-2H3,(H3,16,17,18)",BIJOTHRFGRTFPM-UHFFFAOYSA-N,COc1ccc(NC(=N)Nc2ccc(OC)cc2)cc1,-2.7345,0.0,1,G1,271.32,3.162570000000001,80.96010000000003,20.0,3.0,3.0,5.0,4.0,104.0,2.0,0.0,0.0,2.0,66.37,117.59548949424548,1.9321531648813268,513.1774267055373,1,7742,training
-B-3149,"acetamide, n-acetyl-2-(benzoyloxy)-","InChI=1S/C11H11NO4/c1-8(13)12-10(14)7-16-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,13,14)",NZDAAPUTURAWII-UHFFFAOYSA-N,CC(=O)NC(=O)COC(=O)c1ccccc1,-2.4003,0.0,1,G1,221.212,0.5060999999999996,55.54820000000002,16.0,4.0,1.0,5.0,3.0,84.0,1.0,0.0,0.0,1.0,72.47,92.40408740472624,2.4191962930259066,399.7054064918386,1,7742,training
-B-3151,"2,2',4-trichlorodiphenyl ether",InChI=1S/C12H7Cl3O/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H,YXMNUPKWUMIZAV-UHFFFAOYSA-N,Clc1ccc(Oc2ccccc2Cl)c(Cl)c1,-4.9499,0.0,1,G1,273.546,5.4391000000000025,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.51184123571286,2.3086971624065704,511.3671014776177,1,7742,training
-B-3153,fluroxypyr,"InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)",MEFQWPUMEMWTJP-UHFFFAOYSA-N,Nc1c(Cl)c(F)nc(OCC(O)=O)c1Cl,-3.4475,0.0,1,G1,255.032,1.5731,51.7582,15.0,4.0,2.0,8.0,3.0,82.0,1.0,0.0,0.0,1.0,85.44,93.56219496468565,3.0365469815461004,413.7120377294033,1,7742,training
-B-3154,fluvalinate,"InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3",INISTDXBRIBGOC-UHFFFAOYSA-N,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.0025,0.1987500000000004,2,G3,502.9200000000002,7.395680000000005,126.1067,35.0,5.0,1.0,9.0,8.0,182.0,3.0,0.0,0.0,3.0,71.35,205.5960553065925,1.7542695134519983,1210.4541526746402,1,7742,training
-B-3155,"ethanol, 2-bromo-2,2-dichloro-","InChI=1S/C2H3BrCl2O/c3-2(4,5)1-6/h6H,1H2",YZTOJSCFQRPGLD-UHFFFAOYSA-N,OCC(Cl)(Cl)Br,-0.4424,0.0,1,G1,193.855,1.505,30.4498,6.0,1.0,1.0,4.0,1.0,38.0,0.0,0.0,0.0,0.0,20.23,54.37250695382688,3.168489872670569,41.30296890880646,1,7742,training
-B-3156,cyprofuram,"InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2",KRZUZYJEQBXUIN-UHFFFAOYSA-N,Clc1cccc(c1)N(C2CCOC2=O)C(=O)C3CC3,-2.6878,0.0,1,G1,279.723,2.3985000000000003,71.02600000000002,19.0,3.0,0.0,5.0,3.0,100.0,1.0,2.0,2.0,3.0,46.61,115.83896705429083,1.95183991043394,527.1772912714515,1,7742,training
-B-3157,"2,2,4-pentanetricarboxylic acid","InChI=1S/C8H12O6/c1-4(5(9)10)3-8(2,6(11)12)7(13)14/h4H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)",GKJYHTGGXDEYSU-UHFFFAOYSA-N,CC(CC(C)(C(O)=O)C(O)=O)C(O)=O,-0.1086,0.0,1,G1,204.178,0.2727,44.7954,14.0,3.0,3.0,6.0,5.0,80.0,0.0,0.0,0.0,0.0,111.9,80.16111338532514,4.793424130145884,255.0050695397053,1,7742,training
-B-3159,"1,1'-biphenyl, 2,3,3',4',5,5',6-heptachloro-",InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)3-5)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H,ZUTDUGMNROUBOX-UHFFFAOYSA-N,Clc1cc(Cl)cc(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-9.1,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.823019665075482,614.3579666719706,1,7742,training
-B-3160,haloxyfop-methyl,"InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3",MFSWTRQUCLNFOM-UHFFFAOYSA-N,COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1,-4.6064,0.0,1,G1,375.73,4.486400000000002,82.87100000000002,25.0,5.0,0.0,9.0,5.0,134.0,2.0,0.0,0.0,2.0,57.650000000000006,145.83488610271527,2.0752796872422503,750.0353143844725,1,7742,training
-B-3161,fluazifop - butyl,"InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3",VAIZTNZGPYBOGF-UHFFFAOYSA-N,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1,-5.5836,0.0,1,G1,383.366,5.003300000000004,91.71200000000005,27.0,5.0,0.0,8.0,8.0,146.0,2.0,0.0,0.0,2.0,57.650000000000006,154.62644621902348,1.8999365712251135,730.1151369452534,1,7742,training
-B-3164,flucythrinate,"InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3",GBIHOLCMZGAKNG-UHFFFAOYSA-N,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,-6.8765,0.0,1,G1,451.4690000000001,6.627980000000005,118.05700000000004,33.0,5.0,0.0,7.0,9.0,170.0,3.0,0.0,0.0,3.0,68.55000000000001,190.6909367226835,1.7577562802655773,1095.2796784429293,1,7742,training
-B-3165,"3-pyridinecarboxylic acid, octyl ester","InChI=1S/C14H21NO2/c1-2-3-4-5-6-7-11-17-14(16)13-9-8-10-15-12-13/h8-10,12H,2-7,11H2,1H3",TYBQVEHLLOHMLT-UHFFFAOYSA-N,CCCCCCCCOC(=O)c1cccnc1,-3.0929,0.0,1,G1,235.32700000000003,3.598900000000002,67.89550000000004,17.0,3.0,0.0,3.0,8.0,94.0,1.0,0.0,0.0,1.0,39.19,103.2105974595636,2.0509082896491506,311.258065344895,1,7742,training
-B-3168,"2,2'4,5-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H,XBTHILIDLBPRPM-UHFFFAOYSA-N,Clc1ccccc1c2cc(Cl)c(Cl)cc2Cl,-7.2505,0.3402499999999997,2,G3,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308766,2.653312716111061,534.537124074059,1,7742,training
-B-3169,"2,3',4',5-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-9-4-2-1-3-8(9)7-5-10(14)12(16)11(15)6-7/h1-6H,QILUYCYPNYWMIL-UHFFFAOYSA-N,Clc1ccccc1c2cc(Cl)c(Cl)c(Cl)c2,-6.9069,0.1715499999999998,2,G3,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308766,2.6194980887380903,511.2871240740591,1,7742,training
-B-3170,"2',3,4,5,5'-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H,PIVBPZFQXKMHBD-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2,-7.3149,0.0,1,G1,326.437,6.620600000000001,76.928,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.643838418826037,554.0989383657761,1,7742,training
-B-3172,"dl-alanine, n-[(ethylthio)thioxomethyl]-","InChI=1S/C6H11NO2S2/c1-3-11-6(10)7-4(2)5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)",WCIZDTOYENGUEG-UHFFFAOYSA-N,CCSC(=S)NC(C)C(O)=O,-1.2343,0.0,1,G1,193.293,1.0871,50.96350000000002,11.0,3.0,2.0,5.0,3.0,64.0,0.0,0.0,0.0,0.0,49.33,75.55146990823054,3.6598886651041695,160.66127285260654,1,7742,training
-B-3174,"benzenesulfonamide, 4-amino-n-(5-propyl-1,3,4-th","InChI=1S/C11H14N4O2S2/c1-2-3-10-13-14-11(18-10)15-19(16,17)9-6-4-8(12)5-7-9/h4-7H,2-3,12H2,1H3,(H,14,15)",UAFUDNOKRZAGCJ-UHFFFAOYSA-N,CCCc1sc(N[S](=O)(=O)c2ccc(N)cc2)nn1,-3.3075,0.0,1,G1,298.393,1.8736,75.56690000000002,19.0,6.0,2.0,8.0,5.0,102.0,2.0,0.0,0.0,2.0,97.97,115.28196524249591,2.18009538743736,649.5896384824973,1,7742,training
-B-3175,fenoxaprop-ethyl,"InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1",PQKBPHSEKWERTG-LLVKDONJSA-N,CCOC(=O)[C@@H](C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1,-5.6042,0.0,1,G1,361.78100000000006,4.603900000000003,92.25800000000002,25.0,6.0,0.0,7.0,6.0,130.0,3.0,0.0,0.0,3.0,70.79,148.81427368974866,1.6601842524090904,874.8087391960878,1,7742,training
-B-3177,benalaxyl,"InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3",CJPQIRJHIZUAQP-UHFFFAOYSA-N,COC(=O)C(C)N(C(=O)Cc1ccccc1)c2c(C)cccc2C,-3.9442,0.0,1,G1,325.4080000000001,3.440640000000002,95.02600000000004,24.0,3.0,0.0,4.0,5.0,126.0,2.0,0.0,0.0,2.0,46.61,142.6044573405317,2.4303411488233064,704.6687495366206,1,7742,training
-B-3178,"cyclopropanecarboxylic acid, 3-(2,2-dichloroethe","InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3",KAATUXNTWXVJKI-UHFFFAOYSA-N,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-6.5587,0.7293500000000002,2,G2,416.30400000000014,6.177980000000004,107.954,28.0,4.0,0.0,6.0,6.0,144.0,2.0,1.0,1.0,3.0,59.32000000000001,173.83020897810317,1.7214814947399866,930.2980937199308,1,7742,training
-B-3182,"ethanesulfonamide, n-(ethylsulfonyl)-","InChI=1S/C4H11NO4S2/c1-3-10(6,7)5-11(8,9)4-2/h5H,3-4H2,1-2H3",IPVBROHEYXPTBX-UHFFFAOYSA-N,CC[S](=O)(=O)N[S](=O)(=O)CC,0.5413,0.0,1,G1,201.269,-0.7245999999999999,42.05730000000001,11.0,4.0,1.0,7.0,4.0,68.0,0.0,0.0,0.0,0.0,80.31,66.90549133945757,4.537306323456445,268.9837596826682,1,7742,training
-B-3185,fenoxycarb,"InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)",HJUFTIJOISQSKQ-UHFFFAOYSA-N,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,-4.7009,0.0095499999999999,2,G3,301.34200000000004,3.6038000000000014,83.47770000000004,22.0,4.0,1.0,5.0,7.0,116.0,2.0,0.0,0.0,2.0,56.790000000000006,129.3652278697165,1.7372919970376688,568.9726260550095,1,7742,training
-B-3186,azo dye n5,"InChI=1S/C23H24N6O4/c1-4-5-8-28(9-10-33-17(3)30)20-6-7-22(16(2)11-20)26-27-23-18(14-24)12-21(29(31)32)13-19(23)15-25/h6-7,11-13H,4-5,8-10H2,1-3H3",ARSKJXYLLONUAJ-UHFFFAOYSA-N,CCCCN(CCOC(C)=O)c1ccc(N=Nc2c(cc(cc2C#N)[N+]([O-])=O)C#N)c(C)c1,-8.8809,0.0,1,G1,448.4830000000002,5.231580000000005,121.63540000000006,33.0,9.0,0.0,10.0,10.0,170.0,2.0,0.0,0.0,2.0,144.98,191.4226745136041,2.327513212350579,1111.6113426912652,1,7742,training
-B-3187,flurazole,"InChI=1S/C12H7ClF3NO2S/c13-11-17-9(12(14,15)16)8(20-11)10(18)19-6-7-4-2-1-3-5-7/h1-5H,6H2",MKQSWTQPLLCSOB-UHFFFAOYSA-N,FC(F)(F)c1nc(Cl)sc1C(=O)OCc2ccccc2,-5.8085,0.0,1,G1,321.70700000000005,4.172300000000003,67.68750000000001,20.0,4.0,0.0,8.0,3.0,106.0,2.0,0.0,0.0,2.0,39.19,120.51827468531988,2.1379755633127884,612.9101502392824,1,7742,training
-B-3188,"1,2-benzenediol, 4-(1-propenyl)-","InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2-6,10-11H,1H3",MDXYNRAMDATLBT-UHFFFAOYSA-N,CC=Cc1ccc(O)c(O)c1,-1.3505,0.0,1,G1,150.177,2.1309000000000005,44.479600000000026,11.0,2.0,2.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,40.46,65.42509393489455,3.0479288566756857,276.89126405626786,1,7742,training
-B-3189,imiprothrin,"InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3",VPRAQYXPZIFIOH-UHFFFAOYSA-N,CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C,-3.5321,0.0,1,G1,318.37300000000005,1.6229,83.79900000000004,23.0,4.0,0.0,6.0,5.0,124.0,0.0,2.0,2.0,2.0,66.92,135.99406378083677,1.93259040165494,610.5731319173833,1,7742,training
-B-3190,mefenacet,"InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3",XIGAUIHYSDTJHW-UHFFFAOYSA-N,CN(C(=O)COc1sc2ccccc2n1)c3ccccc3,-4.8727,0.0,1,G1,298.367,3.3381000000000016,84.96700000000003,21.0,4.0,0.0,5.0,4.0,106.0,3.0,0.0,0.0,3.0,42.43000000000001,126.15990045159806,1.6530262936950788,722.0726691499789,1,7742,training
-B-3191,"2,3',4,5-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-8-3-1-2-7(4-8)9-5-11(15)12(16)6-10(9)14/h1-6H,LQEGJNOKOZHBBZ-UHFFFAOYSA-N,Clc1cccc(c1)c2cc(Cl)c(Cl)cc2Cl,-7.1299,0.0,1,G1,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308766,2.600869107729651,534.537124074059,1,7742,training
-B-3192,"1,1'-biphenyl, 2,2',3,5,6-pentachloro-",InChI=1S/C12H5Cl5/c13-7-4-2-1-3-6(7)10-11(16)8(14)5-9(15)12(10)17/h1-5H,BMXRLHMJGHJGLR-UHFFFAOYSA-N,Clc1ccccc1c2c(Cl)c(Cl)cc(Cl)c2Cl,-7.3999,0.0,1,G1,326.437,6.6206000000000005,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.8004301926250537,551.0989383657761,1,7742,training
-B-3193,"1,1'-biphenyl, 2,2',3,4,6'-pentachloro-",InChI=1S/C12H5Cl5/c13-7-2-1-3-8(14)10(7)6-4-5-9(15)12(17)11(6)16/h1-5H,GLOOIONSKMZYQZ-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1Cl)c2c(Cl)cccc2Cl,-6.7798,0.0,1,G1,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.7382228051449,557.0989383657761,1,7742,training
-B-3194,"propanoic acid, 2-hydroxy-, 2-(hexyloxy)-1-methy","InChI=1S/C12H22O5/c1-4-5-6-7-8-16-12(15)10(3)17-11(14)9(2)13/h9-10,13H,4-8H2,1-3H3",GVMIXAYWPARWDD-UHFFFAOYSA-N,CCCCCCOC(=O)C(C)OC(=O)C(C)O,-2.4884,0.0,1,G1,246.303,1.4224,62.33580000000005,17.0,5.0,1.0,5.0,8.0,100.0,0.0,0.0,0.0,0.0,72.83,102.09798269748954,3.710168368087844,237.0504873069013,1,7742,training
-B-3195,"2-pyrimidinecarboxamide, 4,6-dimethyl-","InChI=1S/C7H9N3O/c1-4-3-5(2)10-7(9-4)6(8)11/h3H,1-2H3,(H2,8,11)",GQSYNOBFTDVBDM-UHFFFAOYSA-N,Cc1cc(C)nc(n1)C(N)=O,0.1216,0.0,1,G1,151.16899999999998,0.19234,40.023900000000005,11.0,3.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,68.87,64.4669382216363,3.1860125339283023,275.4872022742226,1,7742,training
-B-3197,aclonifen,"InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2",DDBMQDADIHOWIC-UHFFFAOYSA-N,Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O,-5.0248,0.0,1,G1,264.668,3.622700000000001,69.0348,18.0,4.0,1.0,6.0,3.0,92.0,2.0,0.0,0.0,2.0,78.38999999999999,107.89817520146208,2.361830967700234,587.3764362570621,1,7742,training
-B-3198,"hydrazinecarboxamide, n-(4-ethoxyphenyl)-","InChI=1S/C9H13N3O2/c1-2-14-8-5-3-7(4-6-8)11-9(13)12-10/h3-6H,2,10H2,1H3,(H2,11,12,13)",ZKSWEXOGEZLKIX-UHFFFAOYSA-N,CCOc1ccc(NC(=O)NN)cc1,-1.6471,0.0,1,G1,195.222,1.0804999999999998,53.95280000000001,14.0,3.0,3.0,5.0,3.0,76.0,1.0,0.0,0.0,1.0,76.38,82.21104787670122,2.589071736723409,297.4303058532739,1,7742,training
-B-3199,clofentezine,InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H,UXADOQPNKNTIHB-UHFFFAOYSA-N,Clc1ccccc1c2nnc(nn2)c3ccccc3Cl,-5.4817,1.29915,2,G2,303.15200000000004,3.907400000000001,78.51400000000002,20.0,4.0,0.0,6.0,2.0,98.0,3.0,0.0,0.0,3.0,51.56,124.96762304598386,2.007301287522153,679.6675410900483,1,7742,training
-B-3200,sulfometuron (ph 5-7),"InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)",ZDXMLEQEMNLCQG-UHFFFAOYSA-N,COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)cc(C)n2,-3.1742,0.0470999999999999,2,G3,364.3830000000001,1.39044,88.62770000000003,25.0,7.0,2.0,10.0,4.0,132.0,2.0,0.0,0.0,2.0,127.35,144.0495935486626,2.239764540396422,907.0190014647744,1,7742,training
-B-3201,"1,1'-biphenyl, 2,3,3',4-tetrachloro-",InChI=1S/C12H6Cl4/c13-8-3-1-2-7(6-8)9-4-5-10(14)12(16)11(9)15/h1-6H,ZKGSEEWIVLAUNH-UHFFFAOYSA-N,Clc1cccc(c1)c2ccc(Cl)c(Cl)c2Cl,-6.77,0.0,1,G1,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308766,2.6114007816004863,534.537124074059,1,7742,training
-B-3202,"1,1'-biphenyl, 2,3,4',5-tetrachloro-",InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(15)12(10)16/h1-6H,CITMYAMXIZQCJD-UHFFFAOYSA-N,Clc1ccc(cc1)c2cc(Cl)cc(Cl)c2Cl,-6.77,0.0,1,G1,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308766,2.59263094028135,517.2871240740591,1,7742,training
-B-3203,"1,1'-biphenyl, 2,3,3',5,6-pentachloro-",InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-11(16)8(14)5-9(15)12(10)17/h1-5H,NTKSJAPQYKCFPP-UHFFFAOYSA-N,Clc1cccc(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,-7.76,0.0,1,G1,326.437,6.6206000000000005,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.746706162894205,551.0989383657761,1,7742,training
-B-3204,"2,3,4,4',5-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H,SXZSFWHOSHAKMN-UHFFFAOYSA-N,Clc1ccc(cc1)c2cc(Cl)c(Cl)c(Cl)c2Cl,-7.3102,0.3898999999999999,2,G3,326.437,6.6206000000000005,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.637737572172888,560.0989383657761,1,7742,training
-B-3205,"1,1'-biphenyl, 2,3,4,4',6-pentachloro-",InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H,IOVARPVVZDOPGQ-UHFFFAOYSA-N,Clc1ccc(cc1)c2c(Cl)cc(Cl)c(Cl)c2Cl,-7.95,0.0,1,G1,326.437,6.6206000000000005,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.670519007165741,560.0989383657761,1,7742,training
-B-3206,"2,3,3',4,4',6-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H,ZQUPQXINXTWCQR-UHFFFAOYSA-N,Clc1ccc(cc1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,-7.6505,0.0,1,G1,360.88200000000006,7.274,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.708022996372837,620.4500798683472,1,7742,training
-B-3207,"2,3,3',4',5,6-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H,ZAGRQXMWMRUYRB-UHFFFAOYSA-N,Clc1ccc(cc1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,-8.48,0.0,1,G1,360.88200000000006,7.274,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.737748371627074,594.2000798683472,1,7742,training
-B-3208,"1,1'-biphenyl, 2,3,3',4',5',6-hexachloro-",InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H,HAZQOLYHFUUJJN-UHFFFAOYSA-N,Clc1ccc(Cl)c(c2cc(Cl)c(Cl)c(Cl)c2)c1Cl,-8.27,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.7351254066163446,597.2000798683472,1,7742,training
-B-3209,"2,3,3',5,5',6-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)10-11(17)8(15)4-9(16)12(10)18/h1-4H,ZEATXTCWXKQPHO-UHFFFAOYSA-N,Clc1cc(Cl)cc(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,-8.2696,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.7762795071636512,573.9500798683471,1,7742,training
-B-3210,"1,1'-biphenyl, 2,2',3,4,4',5,6-heptachloro-",InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H,DJEUXBQAKBLKPO-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-8.9706,0.5252999999999997,2,G2,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.8276498484771,634.6079666719708,1,7742,training
-B-3211,"1,1'-biphenyl, 2,3,3',4,4',5',6-heptachloro-",InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H,TVFXBXWAXIMLAQ-UHFFFAOYSA-N,Clc1cc(Cl)c(c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1Cl,-9.1,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.761179564584445,640.6079666719704,1,7742,training
-B-3213,"1,1'-biphenyl, 2,2',3,4,4',5,6,6'-octachloro-",InChI=1S/C12H2Cl8/c13-3-1-4(14)6(5(15)2-3)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H,JDZUWXRNKHXZFE-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-9.48,0.0,1,G1,429.77200000000016,8.580799999999998,91.958,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.9146271406144,2.9104527004145475,655.0791147319975,1,7742,training
-B-3214,"1,1'-biphenyl, 2,3,3',4,4',5,5',6-octachloro-",InChI=1S/C12H2Cl8/c13-4-1-3(2-5(14)7(4)15)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H,VXXBCDUYUQKWCK-UHFFFAOYSA-N,Clc1cc(cc(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-9.6997,0.0,1,G1,429.77200000000016,8.580799999999998,91.958,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.91462714061436,2.833624932933438,655.0791147319975,1,7742,training
-B-3215,"1,1'-biphenyl, 2,2',3,4',5,6'-heptachloro-",InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-11(18)7(16)3-8(17)12(10)19/h1-3H,MMTJWDQKGUNSDK-UHFFFAOYSA-N,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,-8.4901,0.0,1,G1,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.87012669123883,614.3579666719706,1,7742,training
-B-3216,"2,5-dibromobenzaldehyde",InChI=1S/C7H4Br2O/c8-6-1-2-7(9)5(3-6)4-10/h1-4H,BQBXKWGMPUCSQV-UHFFFAOYSA-N,Brc1ccc(Br)c(C=O)c1,-3.8003,0.0,1,G1,263.91599999999994,3.0241000000000007,47.2295,10.0,1.0,0.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,17.07,75.69296254522007,3.211310929132047,257.78306142431705,1,7742,training
-B-3218,bromobutide,"InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)",WZDDLAZXUYIVMU-UHFFFAOYSA-N,CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1,-4.9455,0.0,1,G1,312.251,3.847500000000003,79.78070000000005,18.0,1.0,1.0,3.0,3.0,100.0,1.0,0.0,0.0,1.0,29.1,118.29481403835962,2.8147696633159103,406.2518200090825,1,7742,training
-B-3219,fenpiclonil,"InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H",FKLFBQCQQYDUAM-UHFFFAOYSA-N,Clc1cccc(c1Cl)c2c[nH]cc2C#N,-4.6937,0.0,1,G1,237.089,3.8601800000000015,60.96370000000002,15.0,1.0,1.0,4.0,1.0,74.0,2.0,0.0,0.0,2.0,39.58,97.06171199620395,2.653105341983149,537.7612169009802,1,7742,training
-B-3220,oxabetrinil,"InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11+",WFVUIONFJOAYPK-SDNWHVSQSA-N,N#CC(=N\OCC1OCCO1)/c2ccccc2,-4.0649,0.0,1,G1,232.239,1.3037800000000002,60.23600000000003,17.0,5.0,0.0,5.0,4.0,88.0,1.0,1.0,1.0,2.0,63.84,99.19780100767488,1.9190709671103665,419.1269235594376,1,7742,training
-B-3222,enalapril,"InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1",GBXSMTUPTTWBMN-XIRDDKMYSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(O)=O,-1.3609,0.0,1,G1,376.45300000000026,1.6046,100.15250000000007,27.0,5.0,2.0,7.0,9.0,148.0,1.0,1.0,1.0,2.0,95.94,159.23680270316586,2.007036624624265,649.0319728454912,1,7742,training
-B-3223,"phosphonic acid, [[4-(2-benzothiazolyl)phenyl]me","InChI=1S/C18H20NO3PS/c1-3-21-23(20,22-4-2)13-14-9-11-15(12-10-14)18-19-16-7-5-6-8-17(16)24-18/h5-12H,3-4,13H2,1-2H3",FVYRUSCZCWSFLT-UHFFFAOYSA-N,CCO[P](=O)(Cc1ccc(cc1)c2sc3ccccc3n2)OCC,-4.0017,0.0,1,G1,361.4030000000001,5.7294000000000045,99.61850000000004,24.0,5.0,0.0,6.0,7.0,126.0,3.0,0.0,0.0,3.0,48.42,145.54491455599887,1.8069588791251427,817.0861935598617,1,7742,training
-B-3225,tecloftalam,"InChI=1S/C14H5Cl6NO3/c15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(23)24)10(18)12(20)11(19)9(6)17/h1-3H,(H,21,22)(H,23,24)",ROZUQUDEWZIBHV-UHFFFAOYSA-N,OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc2cccc(Cl)c2Cl,-4.5051,0.0,1,G1,447.91600000000017,6.5575,97.8565,24.0,2.0,2.0,10.0,3.0,126.0,2.0,0.0,0.0,2.0,66.39999999999999,165.70511905153586,2.6115974662863986,868.3187759496616,1,7742,training
-B-3227,"l-alanine, n-(chloroacetyl)-, ethyl ester","InChI=1S/C7H12ClNO3/c1-3-12-7(11)5(2)9-6(10)4-8/h5H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1",VCQDLEOMZPPOFE-YFKPBYRVSA-N,CCOC(=O)[C@H](C)NC(=O)CCl,-0.4628,0.0,1,G1,193.63,0.293,44.95770000000002,12.0,3.0,1.0,5.0,4.0,70.0,0.0,0.0,0.0,0.0,55.4,76.21862155429332,3.7784759117745135,172.0344235629434,1,7742,training
-B-3228,"benzoic acid, 2-(acetyloxy)-, (methylthio)methyl","InChI=1S/C11H12O4S/c1-8(12)15-10-6-4-3-5-9(10)11(13)14-7-16-2/h3-6H,7H2,1-2H3",YFFMJOPTIBTOJH-UHFFFAOYSA-N,CSCOC(=O)c1ccccc1OC(C)=O,-2.6404,0.0,1,G1,240.28,2.0892,61.54850000000003,16.0,5.0,0.0,5.0,4.0,86.0,1.0,0.0,0.0,1.0,52.6,97.92935837594656,2.848625561296051,389.3258818636123,1,7742,training
-B-3229,"benzoic acid, 2-(acetyloxy)-, (methylsulfinyl)me","InChI=1S/C11H12O5S/c1-8(12)16-10-6-4-3-5-9(10)11(13)15-7-17(2)14/h3-6H,7H2,1-2H3",ZUYDNEVBJGMSGH-UHFFFAOYSA-N,CC(=O)Oc1ccccc1C(=O)OC[S](C)=O,-1.7824,0.0,1,G1,256.27899999999994,1.1047,62.099900000000034,17.0,5.0,0.0,6.0,4.0,92.0,1.0,0.0,0.0,1.0,69.67000000000002,101.1805025541572,2.845282327965075,454.9299418941322,1,7742,training
-B-3230,"benzoic acid, 2-(acetyloxy)-, (methylsulfonyl)me","InChI=1S/C11H12O6S/c1-8(12)17-10-6-4-3-5-9(10)11(13)16-7-18(2,14)15/h3-6H,7H2,1-2H3",PTLSEGBRIAKFIJ-UHFFFAOYSA-N,CC(=O)Oc1ccccc1C(=O)OC[S](C)(=O)=O,-3.3936,0.0,1,G1,272.278,0.7708,62.877300000000034,18.0,6.0,0.0,7.0,4.0,98.0,1.0,0.0,0.0,1.0,86.74000000000001,104.43164673236784,2.8812771372867427,560.6510991673838,1,7742,training
-B-3231,2-(2-chlorophenoxy)propanoic acid,"InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)",ZGWNXHRVUJVMCP-UHFFFAOYSA-N,CC(Oc1ccccc1Cl)C(O)=O,-2.2232,0.0,1,G1,200.62099999999995,2.1919,49.17780000000002,13.0,2.0,1.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,80.89879677131512,2.742841851112674,311.4830532803017,1,7742,training
-B-3232,quizalofop,"InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)",ABOOPXYCKNFDNJ-UHFFFAOYSA-N,CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O,-6.0604,0.0,1,G1,344.7540000000001,3.927400000000002,88.78980000000004,24.0,5.0,1.0,7.0,5.0,122.0,3.0,0.0,0.0,3.0,81.53999999999999,142.19039670051427,1.7364255860632796,883.3978671069485,1,7742,training
-B-3235,"2',3,3',4,5-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-8-3-1-2-7(11(8)16)6-4-9(14)12(17)10(15)5-6/h1-5H,GWOWBISZHLPYEK-UHFFFAOYSA-N,Clc1cccc(c2cc(Cl)c(Cl)c(Cl)c2)c1Cl,-7.4052,0.0,1,G1,326.437,6.620600000000001,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.6515169744689677,554.0989383657761,1,7742,training
-B-3236,glufosinate-ammonium,"InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3",ZBMRKNMTMPPMMK-UHFFFAOYSA-N,[NH4+].C[P](O)(=O)CCC(N)C([O-])=O,0.8397,0.0,1,G1,198.159,-1.2699000000000005,44.20050000000003,12.0,4.0,3.0,7.0,4.0,74.0,0.0,0.0,0.0,0.0,139.95000000000002,70.80092030903172,0.0,189.887241290925,1,7742,training
-B-3237,"glycine, n-(n-l-leucyl-l-alanyl)-","InChI=1S/C11H21N3O4/c1-6(2)4-8(12)11(18)14-7(3)10(17)13-5-9(15)16/h6-8H,4-5,12H2,1-3H3,(H,13,17)(H,14,18)(H,15,16)/t7-,8-/m0/s1",WNGVUZWBXZKQES-YUMQZZPRSA-N,CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(O)=O,-0.8953,0.0,1,G1,259.306,-0.934699999999998,65.68060000000003,18.0,4.0,4.0,7.0,7.0,104.0,0.0,0.0,0.0,0.0,121.52,106.10708728835176,4.131405004855647,317.4101859627742,1,7742,training
-B-3238,"carbamic acid, ethylmethyl-, ethyl ester","InChI=1S/C6H13NO2/c1-4-7(3)6(8)9-5-2/h4-5H2,1-3H3",XLPFLCTZNRMTQB-UHFFFAOYSA-N,CCOC(=O)N(C)CC,-0.4189,0.0,1,G1,131.175,1.0946,35.32599999999999,9.0,2.0,0.0,3.0,2.0,54.0,0.0,0.0,0.0,0.0,29.54,55.598862599566594,3.4588233430659896,93.05865002596164,1,7742,training
-B-3239,pyraclofos,"InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3",QHGVXILFMXYDRS-UHFFFAOYSA-N,CCCS[P](=O)(OCC)Oc1cnn(c1)c2ccc(Cl)cc2,-4.0388,0.0,1,G1,360.803,5.192300000000004,91.18350000000004,22.0,6.0,0.0,8.0,8.0,120.0,2.0,0.0,0.0,2.0,53.35,138.7854331052319,2.1246822139760635,647.7924362052639,1,7742,training
-B-3241,fluoroglycofenethyl,"InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3",IPPAUTOBDWNELX-UHFFFAOYSA-N,CCOC(=O)COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O,-5.8729,0.0,1,G1,447.74900000000014,4.779200000000003,96.53990000000005,30.0,7.0,0.0,12.0,7.0,160.0,2.0,0.0,0.0,2.0,104.97,171.79467805870897,2.281830019641987,978.7377471522176,1,7742,training
-B-3242,"2-butanol, 4,4-diethoxy-","InChI=1S/C8H18O3/c1-4-10-8(11-5-2)6-7(3)9/h7-9H,4-6H2,1-3H3",PZFICWWBEDKOSI-UHFFFAOYSA-N,CCOC(CC(C)O)OCC,0.0909,0.0,1,G1,162.22899999999998,1.1564,43.33780000000001,11.0,3.0,1.0,3.0,6.0,68.0,0.0,0.0,0.0,0.0,38.69,68.31517003981557,3.502884694476601,77.40635591286735,1,7742,training
-B-3243,"4(1h)-pteridinone, hydrazone","InChI=1S/C6H6N6/c7-12-6-4-5(10-3-11-6)9-2-1-8-4/h1-3H,7H2,(H,9,10,11,12)",IDWVTPLLYFMNEX-UHFFFAOYSA-N,NN=C1N=CNc2nccnc12,-1.8632,0.0,1,G1,162.156,-0.8726999999999998,41.4341,12.0,5.0,2.0,6.0,0.0,60.0,2.0,0.0,0.0,2.0,92.84,67.19700877812603,2.987333469167801,453.2950056993626,1,7742,training
-B-3244,oxadixyl,"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3",UWVQIROCRJWDKL-UHFFFAOYSA-N,COCC(=O)N(N1CCOC1=O)c2c(C)cccc2C,-1.913,0.0,1,G1,278.30800000000005,1.6500399999999995,73.33200000000004,20.0,4.0,0.0,6.0,4.0,108.0,1.0,1.0,1.0,2.0,59.080000000000005,117.3850469008836,2.4550407904661133,509.6552304137705,1,7742,training
-B-3245,"3-pyridinecarboxamide, n-hexyl-","InChI=1S/C12H18N2O/c1-2-3-4-5-9-14-12(15)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3,(H,14,15)",QNWFROSVYQTOPU-UHFFFAOYSA-N,CCCCCCNC(=O)c1cccnc1,-2.5221,0.0,1,G1,206.289,2.3917,60.71220000000004,15.0,2.0,1.0,3.0,6.0,82.0,1.0,0.0,0.0,1.0,41.99,90.91703018487152,2.195736743827031,284.9334103555799,1,7742,training
-B-3246,"2,4,6(1h,3h,5h)-pyrimidinetrione, 1-(2,3-dihydro","InChI=1S/C15H18N2O5/c1-2-15(10-6-4-3-5-7-10)12(20)16-14(22)17(13(15)21)8-11(19)9-18/h3-7,11,18-19H,2,8-9H2,1H3,(H,16,20,22)",HZSFDBKBUGUMOD-UHFFFAOYSA-N,CCC1(C(=O)NC(=O)N(CC(O)CO)C1=O)c2ccccc2,-1.7872,0.0,1,G1,306.318,-0.2339999999999997,76.75530000000002,22.0,5.0,3.0,7.0,5.0,118.0,1.0,1.0,1.0,2.0,106.94,127.09278065387196,2.463168297480705,588.8554199618068,1,7742,training
-B-3249,fluazifop-p-butyl,"InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1",VAIZTNZGPYBOGF-CYBMUJFWSA-N,CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1,-5.2826,0.0,1,G1,383.366,5.003300000000004,91.71200000000005,27.0,5.0,0.0,8.0,8.0,146.0,2.0,0.0,0.0,2.0,57.650000000000006,154.62644621902348,1.8999365712251135,730.1151369452534,1,7742,training
-B-3250,harmony,"InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)",AHTPATJNIAFOLR-UHFFFAOYSA-N,COC(=O)c1sccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2,-2.2379,0.0139499999999999,2,G3,387.39900000000017,0.5471199999999999,86.11470000000003,25.0,10.0,2.0,13.0,5.0,134.0,2.0,0.0,0.0,2.0,149.46999999999997,146.0231500295275,2.185035211397952,910.4696135150818,1,7742,training
-B-3251,tetrafluthrin,"InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-",ZFHGXWPMULPQSE-WTKPLQERSA-N,Cc1c(F)c(F)c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F,-7.3209,0.0,1,G1,418.7360000000001,5.551820000000002,81.55900000000003,27.0,2.0,0.0,10.0,4.0,150.0,1.0,1.0,1.0,2.0,26.3,154.4874135690621,2.161739210762795,785.4755517428026,1,7742,training
-B-3252,"butanamide, n,n,2-triethyl-","InChI=1S/C10H21NO/c1-5-9(6-2)10(12)11(7-3)8-4/h9H,5-8H2,1-4H3",KLVRKNJSKXACLQ-UHFFFAOYSA-N,CCC(CC)C(=O)N(CC)CC,-1.0876,0.0,1,G1,171.284,2.2910000000000004,52.00000000000004,12.0,1.0,0.0,2.0,5.0,72.0,0.0,0.0,0.0,0.0,20.31,75.94508582764615,4.12243352441181,111.80026905978023,1,7742,training
-B-3256,etofenprox,"InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3",YREQHYQNNWYQCJ-UHFFFAOYSA-N,CCOc1ccc(cc1)C(C)(C)COCc2cccc(Oc3ccccc3)c2,-8.5758,0.0121000000000002,2,G3,376.496,6.372000000000007,113.25100000000003,28.0,3.0,0.0,3.0,9.0,146.0,3.0,0.0,0.0,3.0,27.69,167.44082202092187,1.5545648691555884,854.4761380608963,1,7742,training
-B-3262,"3-pyridinecarboxamide, n-octyl-","InChI=1S/C14H22N2O/c1-2-3-4-5-6-7-11-16-14(17)13-9-8-10-15-12-13/h8-10,12H,2-7,11H2,1H3,(H,16,17)",JSIDBRSPTZXMGO-UHFFFAOYSA-N,CCCCCCCCNC(=O)c1cccnc1,-3.0081,0.0,1,G1,234.343,3.1719000000000017,69.94620000000005,17.0,2.0,1.0,3.0,8.0,94.0,1.0,0.0,0.0,1.0,41.99,103.64691441366476,2.0509082896491506,311.258065344895,1,7742,training
-B-3263,"3-pyridinecarboxamide, n-nonyl-","InChI=1S/C15H24N2O/c1-2-3-4-5-6-7-8-12-17-15(18)14-10-9-11-16-13-14/h9-11,13H,2-8,12H2,1H3,(H,17,18)",GPBKHZUWQWRROQ-UHFFFAOYSA-N,CCCCCCCCCNC(=O)c1cccnc1,-3.1398,0.0,1,G1,248.37000000000003,3.562000000000002,74.56320000000005,18.0,2.0,1.0,3.0,9.0,100.0,1.0,0.0,0.0,1.0,41.99,110.01185652806136,1.9957957501933388,324.52530324450765,1,7742,training
-B-3264,"3-pyridinecarboxamide, n-decyl-","InChI=1S/C16H26N2O/c1-2-3-4-5-6-7-8-9-13-18-16(19)15-11-10-12-17-14-15/h10-12,14H,2-9,13H2,1H3,(H,18,19)",STKCVSYDRUHCAT-UHFFFAOYSA-N,CCCCCCCCCCNC(=O)c1cccnc1,-3.0765,0.0,1,G1,262.397,3.9521000000000015,79.18020000000006,19.0,2.0,1.0,3.0,10.0,106.0,1.0,0.0,0.0,1.0,41.99,116.376798642458,1.9493536257199744,337.8619866614546,1,7742,training
-B-3265,"3-pyridinecarboxamide, n-undecyl-","InChI=1S/C17H28N2O/c1-2-3-4-5-6-7-8-9-10-14-19-17(20)16-12-11-13-18-15-16/h11-13,15H,2-10,14H2,1H3,(H,19,20)",OEDGRBFONRSXRX-UHFFFAOYSA-N,CCCCCCCCCCCNC(=O)c1cccnc1,-3.0266,0.0,1,G1,276.424,4.342200000000004,83.79720000000006,20.0,2.0,1.0,3.0,11.0,112.0,1.0,0.0,0.0,1.0,41.99,122.7417407568546,1.909948699674992,351.2674535278891,1,7742,training
-B-3266,"3-pyridinecarboxamide, n-dodecyl-","InChI=1S/C18H30N2O/c1-2-3-4-5-6-7-8-9-10-11-15-20-18(21)17-13-12-14-19-16-17/h12-14,16H,2-11,15H2,1H3,(H,20,21)",XVQJYCJZQVBVTL-UHFFFAOYSA-N,CCCCCCCCCCCCNC(=O)c1cccnc1,-3.2078,0.0,1,G1,290.451,4.732300000000004,88.41420000000006,21.0,2.0,1.0,3.0,12.0,118.0,1.0,0.0,0.0,1.0,41.99,129.10668287125122,1.8762831762601104,364.7408925496078,1,7742,training
-B-3268,triasulfuron,"InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)",XOPFESVZMSQIKC-UHFFFAOYSA-N,COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCl)n1,-4.0989,0.0,1,G1,401.83200000000016,1.3166199999999997,93.11320000000003,26.0,8.0,2.0,12.0,7.0,140.0,2.0,0.0,0.0,2.0,132.4,154.52453088595394,2.166338351122616,893.046273701929,1,7742,training
-B-3272,inabenfide,"InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)",PFDCOZXELJAUTR-UHFFFAOYSA-N,OC(c1ccccc1)c2cc(Cl)ccc2NC(=O)c3ccncc3,-5.5299,0.0,1,G1,338.79400000000004,4.069000000000003,94.146,24.0,3.0,2.0,5.0,4.0,120.0,3.0,0.0,0.0,3.0,62.22,144.3040080040942,1.927743211382768,838.5003414341288,1,7742,training
-B-3274,"1-butanol, 3-ethoxy-","InChI=1S/C6H14O2/c1-3-8-6(2)4-5-7/h6-7H,3-5H2,1-2H3",UTVOVDXBOIGHTP-UHFFFAOYSA-N,CCOC(C)CCO,-0.3736,0.0,1,G1,118.176,0.7938000000000001,32.79079999999998,8.0,2.0,1.0,2.0,4.0,50.0,0.0,0.0,0.0,0.0,29.46,50.47174058151548,2.919612641438553,39.79319390447952,1,7742,training
-B-3275,bifenthrin,"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-",OMFRMAHOUUJSGP-UNOMPAQXSA-N,Cc1c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1c3ccccc3,-6.6262,0.0,1,G1,422.8740000000001,6.662420000000005,107.163,29.0,2.0,0.0,6.0,5.0,154.0,2.0,1.0,1.0,3.0,26.3,172.88236616342118,1.704911755724789,932.8842878795632,1,7742,training
-B-3277,bensulfuron-methyl (ph7),"InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)",XMQFTWRPUQYINF-UHFFFAOYSA-N,COC(=O)c1ccccc1C[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2,-3.534,0.0,1,G1,410.4080000000001,0.9319,97.69570000000004,28.0,9.0,2.0,12.0,7.0,150.0,2.0,0.0,0.0,2.0,145.81,160.64162612207298,2.12781901544844,956.4580994504172,1,7742,training
-B-3278,teflubenzuron,"InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)",CJDWRQLODFKPEL-UHFFFAOYSA-N,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F,-7.3023,0.1647657181424583,4,G5,381.1120000000001,4.511700000000001,79.22090000000001,24.0,2.0,2.0,10.0,2.0,126.0,2.0,0.0,0.0,2.0,58.2,141.9098241871261,2.1885067686289257,825.7595339075734,1,7742,training
-B-3279,alanycarb,"InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-",GMAUQNJOSOMMHI-JXAWBTAJSA-N,CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC,-4.3005,0.0,1,G1,399.5380000000002,3.7698000000000023,106.56100000000004,26.0,8.0,0.0,9.0,9.0,144.0,1.0,0.0,0.0,1.0,71.44,162.8819044346933,2.669288541412365,598.9306006286,1,7742,training
-B-3280,diflufenican,"InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)",WYEHFWKAOXOVJD-UHFFFAOYSA-N,Fc1ccc(NC(=O)c2cccnc2Oc3cccc(c3)C(F)(F)F)c(F)c1,-6.8969,0.0,1,G1,394.299,5.423200000000001,90.06620000000004,28.0,3.0,1.0,9.0,4.0,144.0,3.0,0.0,0.0,3.0,51.22,155.1477302691546,1.8607169250284965,1021.2009784094424,1,7742,training
-B-3285,phosmethylan,"InChI=1S/C13H19ClNO3PS2/c1-4-7-13(16)15(10-21-19(20,17-2)18-3)12-9-6-5-8-11(12)14/h5-6,8-9H,4,7,10H2,1-3H3",MVBGKYGTNGPFHT-UHFFFAOYSA-N,CCCC(=O)N(CS[P](=S)(OC)OC)c1ccccc1Cl,-5.204,0.0,1,G1,367.86,4.681100000000004,94.60700000000006,21.0,5.0,0.0,8.0,8.0,118.0,1.0,0.0,0.0,1.0,38.77,139.60266286998532,2.965639937751805,521.8927658894296,1,7742,training
-B-3286,"8-quinolinecarboxylic acid, 5-nitro-","InChI=1S/C10H6N2O4/c13-10(14)7-3-4-8(12(15)16)6-2-1-5-11-9(6)7/h1-5H,(H,13,14)",HXHZCOASPJWXPP-UHFFFAOYSA-N,OC(=O)c1ccc(c2cccnc12)[N+]([O-])=O,-3.1656,0.0,1,G1,218.168,1.8411999999999995,55.3567,16.0,4.0,1.0,6.0,2.0,80.0,2.0,0.0,0.0,2.0,93.32999999999998,89.30638932131485,2.872654785547702,541.8887652577182,1,7742,training
-B-3288,"ethanol, 2-[(2-amino-9h-purin-9-yl)methoxy]-","InChI=1S/C8H11N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,12)",OKQHSIGMOWQUIK-UHFFFAOYSA-N,Nc1ncc2ncn(COCCO)c2n1,-1.0775,0.0,1,G1,209.209,-0.6251000000000002,52.77320000000001,15.0,7.0,2.0,7.0,4.0,80.0,2.0,0.0,0.0,2.0,99.08,85.53363952358676,2.231043647338573,455.22879668985246,1,7742,training
-B-3289,clomeprop,"InChI=1S/C16H15Cl2NO2/c1-10-13(17)8-9-14(15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20)",BDQWWOHKFDSADC-UHFFFAOYSA-N,CC(Oc1ccc(Cl)c(C)c1Cl)C(=O)Nc2ccccc2,-7.0057,0.0,1,G1,324.207,4.7078200000000034,86.36070000000002,21.0,2.0,1.0,5.0,4.0,110.0,2.0,0.0,0.0,2.0,38.33,133.3797277500695,2.05929391449834,644.2252779339522,1,7742,training
-B-3290,"1-pentanesulfinothioic acid, s-pentyl ester","InChI=1S/C10H22OS2/c1-3-5-7-9-12-13(11)10-8-6-4-2/h3-10H2,1-2H3",UXGUHQNYRZMSQI-UHFFFAOYSA-N,CCCCCS[S](=O)CCCCC,-3.1711,0.0,1,G1,222.41899999999995,3.7637000000000023,64.51740000000005,13.0,2.0,0.0,3.0,9.0,80.0,0.0,0.0,0.0,0.0,17.07,88.92105637268983,3.105082536306579,126.09315325521614,1,7742,training
-B-3291,"pentanal, 5-methoxy-","InChI=1S/C6H12O2/c1-8-6-4-2-3-5-7/h5H,2-4,6H2,1H3",KCCMPTAMMUQNSK-UHFFFAOYSA-N,COCCCCC=O,0.4574,0.0,1,G1,116.16,1.002,31.790999999999983,8.0,2.0,0.0,2.0,5.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936324,2.616293090417985,52.49022499567306,1,7742,training
-B-3292,"benzenemethanol, 2,4-dichloro-, propanoate","InChI=1S/C10H10Cl2O2/c1-2-10(13)14-6-7-3-4-8(11)5-9(7)12/h3-5H,2,6H2,1H3",ABVWCZFYRJJFFG-UHFFFAOYSA-N,CCC(=O)OCc1ccc(Cl)cc1Cl,-3.0665,0.0,1,G1,233.094,3.446600000000002,56.54900000000003,14.0,2.0,0.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,26.3,92.77277136039736,2.6321748000640026,336.8939251082797,1,7742,training
-B-3295,esprocarb,"InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3",BXEHUCNTIZGSOJ-UHFFFAOYSA-N,CCN(C(C)C(C)C)C(=O)SCc1ccccc1,-4.7337,0.0,1,G1,265.422,4.406200000000004,79.81300000000005,18.0,2.0,0.0,3.0,5.0,100.0,1.0,0.0,0.0,1.0,20.31,114.76034794467884,2.5298626911913886,364.01616778904935,1,7742,training
-B-3296,primisulfuron-methyl,"InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)",ZTYVMAQSHCZXLF-UHFFFAOYSA-N,COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(OC(F)F)cc(OC(F)F)n2,-5.152,0.0,1,G1,468.34100000000007,1.9764,92.41770000000002,31.0,9.0,2.0,16.0,8.0,168.0,2.0,0.0,0.0,2.0,145.81,170.9388256193813,2.2625024655067234,1040.8291231621463,1,7742,training
-B-3298,propisochlor,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3",KZNDFYDURHAESM-UHFFFAOYSA-N,CCc1cccc(C)c1N(COC(C)C)C(=O)CCl,-3.1882,0.0,1,G1,283.7989999999999,3.511720000000002,79.85100000000004,19.0,2.0,0.0,4.0,6.0,106.0,1.0,0.0,0.0,1.0,29.54,120.05404937570212,3.125908796330381,432.153792738549,1,7742,training
-B-3299,fluazuron,"InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)",YOWNVPAUWYHLQX-UHFFFAOYSA-N,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c2,-7.4033,0.0,1,G1,506.21400000000017,6.439600000000003,108.6179,33.0,4.0,2.0,13.0,4.0,172.0,3.0,0.0,0.0,3.0,80.32000000000001,191.8305891209664,1.7387862768568596,1217.802595817716,1,7742,training
-B-3300,"carbamic acid, (3,4-diethoxyphenyl)-, 1-methylet","InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)",LNJNFVJKDJYTEU-UHFFFAOYSA-N,CCOc1ccc(NC(=O)OC(C)C)cc1OCC,-4.0022,0.0,1,G1,267.325,3.440900000000002,74.01970000000004,19.0,4.0,1.0,5.0,6.0,106.0,1.0,0.0,0.0,1.0,56.790000000000006,113.40296000684228,2.792804776313168,417.90703313914366,1,7742,training
-B-3301,haloxyfop-etotyl,"InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3",MIJLZGZLQLAQCM-UHFFFAOYSA-N,CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1,-5.8739,0.0,1,G1,433.81000000000006,4.893100000000004,98.30700000000004,29.0,6.0,0.0,10.0,9.0,158.0,2.0,0.0,0.0,2.0,66.88000000000001,170.043257675412,1.9233842126441771,814.4821746849315,1,7742,training
-B-3302,butenachlor,"InChI=1S/C17H24ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h4,7-10H,5-6,11-13H2,1-3H3/b7-4-",HZDIJTXDRLNTIS-DAXSKMNVSA-N,CCc1cccc(CC)c1N(COC\C=C/C)C(=O)CCl,-4.0287,0.0,1,G1,309.837,3.9334000000000033,89.03700000000005,21.0,2.0,0.0,4.0,8.0,116.0,1.0,0.0,0.0,1.0,29.54,132.0943305723111,3.0947991300608138,463.428493989665,1,7742,training
-B-3303,flumiclorac-pentyl,"InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3",IRECWLYBCAZIJM-UHFFFAOYSA-N,CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl,-6.3508,0.0,1,G1,423.86800000000017,4.335100000000004,105.37600000000003,29.0,5.0,0.0,8.0,8.0,156.0,1.0,0.0,2.0,3.0,72.91,173.14456155535973,1.724040985464033,838.8725807118725,1,7742,training
-B-3304,dimethenamid,"InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3",JLYFCTQDENRSOL-UHFFFAOYSA-N,COCC(C)N(C(=O)CCl)c1c(C)scc1C,-2.3614,0.0,1,G1,275.80100000000004,2.9716400000000016,73.33700000000003,17.0,3.0,0.0,5.0,5.0,96.0,1.0,0.0,0.0,1.0,29.54,111.329470531717,3.1027723989979648,372.3573895504901,1,7742,training
-B-3305,isoxapyrifop,"InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3",ANFHKXSOSRDDRQ-UHFFFAOYSA-N,CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N3CCCO3,-4.5922,0.0,1,G1,383.2310000000002,4.111900000000003,93.14500000000004,25.0,5.0,0.0,8.0,5.0,132.0,2.0,1.0,1.0,3.0,60.89,154.71452925136705,1.604366926192757,748.8131085897071,1,7742,training
-B-3307,fluxofenim,"InChI=1S/C12H11ClF3NO3/c13-9-3-1-8(2-4-9)11(12(14,15)16)17-20-7-10-18-5-6-19-10/h1-4,10H,5-7H2/b17-11+",UKSLKNUCVPZQCQ-GZTJUZNOSA-N,FC(F)(F)C(=N/OCC1OCCO1)/c2ccc(Cl)cc2,-4.0138,0.0,1,G1,309.671,2.9959000000000016,65.68800000000003,20.0,4.0,0.0,8.0,4.0,110.0,1.0,1.0,1.0,2.0,40.05,117.6050937618665,2.082248546541289,469.83104579516976,1,7742,training
-B-3311,"2-propanol, 1,1-dinitro-","InChI=1S/C3H6N2O5/c1-2(6)3(4(7)8)5(9)10/h2-3,6H,1H3",KRCTVRKGIUYGJG-UHFFFAOYSA-N,CC(O)C([N+]([O-])=O)[N+]([O-])=O,0.0789,0.0,1,G1,150.09,-0.7533000000000001,29.4576,10.0,5.0,1.0,7.0,3.0,58.0,0.0,0.0,0.0,0.0,106.51,55.56932045381838,4.2694747509505,140.9720530241966,1,7742,training
-B-3312,ferimzone,"InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13-",GOWLARCWZRESHU-AQTBWJFISA-N,Cc1cc(C)nc(N\N=C(\C)c2ccccc2C)n1,-3.1959,0.0,1,G1,254.337,3.237960000000002,78.51870000000004,19.0,4.0,1.0,4.0,3.0,98.0,2.0,0.0,0.0,2.0,50.17,113.1678245491402,2.2049454385090903,597.042681183157,1,7742,training
-B-3313,"purine-2,8(3h,9h)-dione, 3-methyl-","InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)",RWTDELNZTAXKEW-UHFFFAOYSA-N,CN1C(=O)N=CC2=C1NC(=O)N2,-0.794,0.0,1,G1,166.14,-1.0501000000000005,41.9554,12.0,4.0,2.0,6.0,0.0,62.0,2.0,0.0,0.0,2.0,83.53999999999999,65.87912981616546,3.09003752135226,532.2070408010901,1,7742,training
-B-3315,(+)(r)-6-hydroxy-4-methyl-caproaldehyde,"InChI=1S/C7H14O2/c1-7(4-6-9)3-2-5-8/h5,7,9H,2-4,6H2,1H3/t7-/m1/s1",UBEQHGSYADUQGL-SSDOTTSWSA-N,C[C@@H](CCO)CCC=O,-1.0732,0.0,1,G1,130.18699999999998,0.984,36.16479999999999,9.0,2.0,1.0,2.0,5.0,54.0,0.0,0.0,0.0,0.0,37.3,55.884659566448974,3.0434925690412538,71.31640245632482,1,7742,training
-B-3316,"2(3h)-pteridinone, 3-methyl-","InChI=1S/C7H6N4O/c1-11-4-5-6(10-7(11)12)9-3-2-8-5/h2-4H,1H3",PSYNZCWBYCLDGC-UHFFFAOYSA-N,CN1C=C2N=CC=NC2=NC1=O,-0.9089,0.0,1,G1,162.152,-0.2765000000000002,42.57400000000001,12.0,5.0,0.0,5.0,0.0,60.0,2.0,0.0,0.0,2.0,60.67,67.72809527605392,2.9331326895310896,476.0352248431261,1,7742,training
-B-3317,"5-isobenzofurancarbonitrile, 1,3-dihydro-3-oxo-","InChI=1S/C9H5NO2/c10-4-6-1-2-7-5-12-9(11)8(7)3-6/h1-3H,5H2",SHFPTPKYWROKQJ-UHFFFAOYSA-N,O=C1OCc2ccc(cc12)C#N,-2.7021,0.0,1,G1,159.14399999999998,1.22868,40.27650000000001,12.0,3.0,0.0,3.0,0.0,58.0,1.0,0.0,1.0,2.0,50.09,69.18804532017691,2.59177992749615,390.0052757475154,1,7742,training
-B-3318,"1-propanol, 2,2-bis(ethylsulfonyl)-","InChI=1S/C7H16O5S2/c1-4-13(9,10)7(3,6-8)14(11,12)5-2/h8H,4-6H2,1-3H3",MKNPCLDRRSFQTC-UHFFFAOYSA-N,CC[S](=O)(=O)C(C)(CO)[S](=O)(=O)CC,-0.1653,0.0,1,G1,244.334,-0.4357,54.412400000000034,14.0,5.0,1.0,7.0,5.0,86.0,0.0,0.0,0.0,0.0,88.50999999999999,84.97393422997837,5.676923802661473,344.30321705122185,1,7742,training
-B-3319,"benzaldehyde, 2-amino-4-hydroxy-3-methoxy-","InChI=1S/C8H9NO3/c1-12-8-6(11)3-2-5(4-10)7(8)9/h2-4,11H,9H2,1H3",PNKIOGYYVJRTML-UHFFFAOYSA-N,COc1c(N)c(C=O)ccc1O,-0.2232,0.0,1,G1,167.164,0.7955000000000001,44.458700000000015,12.0,4.0,2.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,72.55,69.57047912704955,3.330537498737434,309.4164369617753,1,7742,training
-B-3320,"phthalic acid, 4-nitro-, 1-methyl ester","InChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(10(14)15)4-7(6)8(11)12/h2-4H,1H3,(H,11,12)/p-1",CEEJSCAKNYSVHF-UHFFFAOYSA-M,COC(=O)c1ccc(cc1C([O-])=O)[N+]([O-])=O,-2.0558,0.0,1,G1,224.148,-0.2551000000000002,48.7664,16.0,6.0,0.0,7.0,3.0,84.0,1.0,0.0,0.0,1.0,109.57000000000002,89.41002836697702,3.35771253075613,467.0670566154368,1,7742,training
-B-3321,"glutamic acid, n-(2-cyanoethyl)-","InChI=1S/C8H12N2O4/c9-4-1-5-10-6(8(13)14)2-3-7(11)12/h6,10H,1-3,5H2,(H,11,12)(H,13,14)/t6-/m0/s1",DDTCLMFTBAHLCY-LURJTMIESA-N,OC(=O)CC[C@H](NCCC#N)C(O)=O,-1.3015,0.0,1,G1,200.194,-0.1923199999999998,46.52630000000001,14.0,4.0,3.0,6.0,7.0,78.0,0.0,0.0,0.0,0.0,110.42000000000002,81.14779939816214,3.849232061667088,246.2160592478164,1,7742,training
-B-3322,"barbituric acid, 5-acetonyl-5-ethyl-","InChI=1S/C9H12N2O4/c1-3-9(4-5(2)12)6(13)10-8(15)11-7(9)14/h3-4H2,1-2H3,(H2,10,11,13,14,15)",MMACXIHIWOQNOV-UHFFFAOYSA-N,CCC1(CC(C)=O)C(=O)NC(=O)NC1=O,-0.7661,0.0,1,G1,212.205,-0.2720999999999999,49.70340000000001,15.0,4.0,2.0,6.0,3.0,82.0,0.0,1.0,1.0,1.0,92.34,86.39876955686434,3.047078993576686,328.0215071261701,1,7742,training
-B-3323,"nonanoic acid, 2,3-dihydroxy-","InChI=1S/C9H18O4/c1-2-3-4-5-6-7(10)8(11)9(12)13/h7-8,10-11H,2-6H2,1H3,(H,12,13)",ALUALOYLCXZDMJ-UHFFFAOYSA-N,CCCCCCC(O)C(O)C(O)=O,-1.5469,0.0,1,G1,190.239,0.7631999999999999,48.40840000000002,13.0,3.0,3.0,4.0,7.0,78.0,0.0,0.0,0.0,0.0,77.75999999999999,78.20301129963423,3.4951643559624266,146.55012792536493,1,7742,training
-B-3324,quinmerac,"InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)",ALZOLUNSQWINIR-UHFFFAOYSA-N,Cc1cnc2c(ccc(Cl)c2C(O)=O)c1,-2.9973,0.5113499999999997,2,G2,221.643,2.89482,58.449300000000015,15.0,2.0,1.0,4.0,1.0,76.0,2.0,0.0,0.0,2.0,50.190000000000005,91.32162194009337,2.875721300705676,551.5243731611331,1,7742,training
-B-3325,"isoleucine, n-(2-cyanoethyl)-","InChI=1S/C9H16N2O2/c1-3-7(2)8(9(12)13)11-6-4-5-10/h7-8,11H,3-4,6H2,1-2H3,(H,12,13)/t7-,8-/m0/s1",SYLKPFKVJHIHES-YUMQZZPRSA-N,CC[C@H](C)[C@H](NCCC#N)C(O)=O,-0.9818,0.0,1,G1,184.239,0.98898,49.11150000000003,13.0,3.0,2.0,4.0,6.0,74.0,0.0,0.0,0.0,0.0,73.12,78.55698566031897,3.9634978170458863,198.2816075385676,1,7742,training
-B-3326,"2-pteridinol, 6,7-diethyl-","InChI=1S/C10H12N4O/c1-3-6-7(4-2)13-9-8(12-6)5-11-10(15)14-9/h5H,3-4H2,1-2H3,(H,11,13,14,15)",GSGKUGGVXZDGBA-UHFFFAOYSA-N,CCc1nc2cnc(O)nc2nc1CC,-2.2644,0.0177999999999998,2,G3,204.23299999999995,1.2501999999999998,55.54880000000003,15.0,5.0,1.0,5.0,2.0,78.0,2.0,0.0,0.0,2.0,71.79,87.24566178480066,2.6938365402816773,497.9915248566571,1,7742,training
-B-3327,"propanoic acid, 2-(cyclohexyloxy)-2-methyl-","InChI=1S/C10H18O3/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,11,12)",OKFRDMBIDGPCCX-UHFFFAOYSA-N,CC(C)(OC1CCCCC1)C(O)=O,-1.0798,0.0,1,G1,186.251,2.1989,49.67280000000002,13.0,2.0,1.0,3.0,3.0,76.0,0.0,1.0,1.0,1.0,46.53,79.08719998561646,2.4133409661412504,180.608879641505,1,7742,training
-B-3328,"hydrocinnamic acid, .beta.-methoxy-","InChI=1S/C10H12O3/c1-13-9(7-10(11)12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)",HVLYJUCOMBTMTA-UHFFFAOYSA-N,COC(CC(O)=O)c1ccccc1,-1.6952,0.0,1,G1,180.203,1.8488,48.44480000000003,13.0,2.0,1.0,3.0,4.0,70.0,1.0,0.0,0.0,1.0,46.53,76.96047265883006,2.725185096108451,268.7581641533625,1,7742,training
-B-3329,"cyclohexane-1,3-dione, 2-nitro-5-phenyl-","InChI=1S/C12H11NO4/c14-10-6-9(8-4-2-1-3-5-8)7-11(15)12(10)13(16)17/h1-5,9,12H,6-7H2",ZZPALFUTTVIEEB-UHFFFAOYSA-N,[O-][N+](=O)C1C(=O)CC(CC1=O)c2ccccc2,-1.6688,0.0,1,G1,233.223,1.3475,59.21340000000003,17.0,4.0,0.0,5.0,2.0,88.0,1.0,1.0,1.0,2.0,77.28,97.59124457493472,2.2016295703686293,450.6537897094956,1,7742,training
-B-3330,"malonamide, 2,2-dihydroxy-n,n'diphenyl-","InChI=1S/C15H14N2O4/c18-13(16-11-7-3-1-4-8-11)15(20,21)14(19)17-12-9-5-2-6-10-12/h1-10,20-21H,(H,16,18)(H,17,19)",LBGDJUYHCRTMQV-UHFFFAOYSA-N,OC(O)(C(=O)Nc1ccccc1)C(=O)Nc2ccccc2,-2.4568,0.0,1,G1,286.28700000000003,0.9446999999999998,77.31200000000003,21.0,4.0,4.0,6.0,4.0,108.0,2.0,0.0,0.0,2.0,98.66,120.5945597404465,2.0581957539999505,571.1365815063149,1,7742,training
-B-3331,"barbituric acid, 5-(2-butenyl)-1,5-dimethyl-","InChI=1S/C10H14N2O3/c1-4-5-6-10(2)7(13)11-9(15)12(3)8(10)14/h4-5H,6H2,1-3H3,(H,11,13,15)",FSAOWPPKPPPONF-UHFFFAOYSA-N,CC=CCC1(C)C(=O)NC(=O)N(C)C1=O,-1.5445,0.0,1,G1,210.233,0.6671,53.84670000000002,15.0,3.0,1.0,5.0,2.0,82.0,0.0,1.0,1.0,1.0,66.48,88.12255802562825,3.0047464931176058,348.5766636881138,1,7742,training
-B-3332,2-hydroxy-but-3-enoic acid ethyl ester,"InChI=1S/C6H10O3/c1-3-5(7)6(8)9-4-2/h3,5,7H,1,4H2,2H3",HMCVHEYVNMVFDP-UHFFFAOYSA-N,CCOC(=O)C(O)C=C,0.3627,0.0,1,G1,130.14299999999997,0.0963999999999998,32.83679999999998,9.0,3.0,1.0,3.0,3.0,52.0,0.0,0.0,0.0,0.0,46.53,53.94365964937498,3.583388067911339,108.87060032410332,1,7742,training
-B-3334,"phosphoric acid, methyl dipropyl ester","InChI=1S/C7H17O4P/c1-4-6-10-12(8,9-3)11-7-5-2/h4-7H2,1-3H3",KCJPXMHUFVFEGM-UHFFFAOYSA-N,CCCO[P](=O)(OC)OCCC,-0.6592,0.0,1,G1,196.183,2.594100000000001,47.10150000000003,12.0,4.0,0.0,5.0,7.0,74.0,0.0,0.0,0.0,0.0,44.760000000000005,73.81915007720491,3.789731562671088,136.34180215676218,1,7742,training
-B-3335,"pyrimido[5,4-d]pyrimidine-2,4,8(3h)-trione, 1,7-","InChI=1S/C9H10N4O3/c1-11-4-10-5-6(8(11)15)12(2)9(16)13(3)7(5)14/h4H,1-3H3",SYYPSBXVMCETKL-UHFFFAOYSA-N,CN1C=NC2=C(N(C)C(=O)N(C)C2=O)C1=O,-1.985,0.0,1,G1,222.204,-1.6690999999999991,57.46600000000001,16.0,7.0,0.0,7.0,0.0,84.0,2.0,0.0,0.0,2.0,78.89,89.2009666781253,3.296071840867869,750.1539787521217,1,7742,training
-B-3336,"glycine, n-naphthalene-2-sulfonyl)-","InChI=1S/C12H11NO4S/c14-12(15)8-13-18(16,17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,13H,8H2,(H,14,15)/p-1",MTFDMQASMMCFHB-UHFFFAOYSA-M,[O-]C(=O)CN[S](=O)(=O)c1ccc2ccccc2c1,-2.8497,0.0,1,G1,264.282,-0.1319999999999996,64.14350000000003,18.0,4.0,1.0,6.0,4.0,94.0,2.0,0.0,0.0,2.0,86.29999999999998,104.10934580828832,2.382556426968069,694.0445574878144,1,7742,training
-B-3337,12-butyl-benz[a]anthracene,"InChI=1S/C22H20/c1-2-3-10-21-19-11-6-5-9-17(19)15-18-14-13-16-8-4-7-12-20(16)22(18)21/h4-9,11-15H,2-3,10H2,1H3",KJVSEQDCUWFQHF-UHFFFAOYSA-N,CCCCc1c2ccccc2cc3ccc4ccccc4c13,-7.5245,0.0,1,G1,284.40200000000004,6.488800000000005,97.57200000000006,22.0,0.0,0.0,0.0,3.0,108.0,4.0,0.0,0.0,4.0,0.0,130.93616517228904,2.1870603731122977,963.3137052800088,1,7742,training
-B-3338,"butanoic acid, 2,2-dibromo-","InChI=1S/C4H6Br2O2/c1-2-4(5,6)3(7)8/h2H2,1H3,(H,7,8)",QMHNFKJHFYCNRW-UHFFFAOYSA-N,CCC(Br)(Br)C(O)=O,-0.8722,0.0,1,G1,245.898,1.9671,38.51180000000001,8.0,1.0,1.0,4.0,2.0,48.0,0.0,0.0,0.0,0.0,37.3,64.52492843454188,3.9084966379068447,100.2114326716684,1,7742,training
-B-3339,pyrazosulfuron-ethyl,"InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)",BGNQYGRXEXDAIQ-UHFFFAOYSA-N,CCOC(=O)c1cnn(C)c1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2,-4.4561,0.0,1,G1,414.4000000000002,-0.0855999999999987,93.64070000000002,28.0,11.0,2.0,14.0,7.0,152.0,2.0,0.0,0.0,2.0,163.62999999999994,159.61380169343045,2.2476351858283263,965.811391657206,1,7742,training
-B-3340,"glycine, n-[n-(2-naphthalenylsulfonyl)glycyl]-","InChI=1S/C14H14N2O5S/c17-13(15-9-14(18)19)8-16-22(20,21)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,16H,8-9H2,(H,15,17)(H,18,19)",UDUALFJGGCLPRJ-UHFFFAOYSA-N,OC(=O)CNC(=O)CN[S](=O)(=O)c1ccc2ccccc2c1,-2.6954,0.0,1,G1,322.34200000000004,0.3189000000000006,79.78200000000004,22.0,4.0,3.0,8.0,6.0,116.0,2.0,0.0,0.0,2.0,112.57,126.55061432073332,2.082155258859879,816.8479331533056,1,7742,training
-B-3343,cinosulfuron,"InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)",WMLPCIHUFDKWJU-UHFFFAOYSA-N,COCCOc1ccccc1[S](=O)(=O)NC(=O)Nc2nc(OC)nc(OC)n2,-3.5372,0.0,1,G1,413.41200000000015,0.4244000000000001,96.08420000000004,28.0,10.0,2.0,13.0,9.0,152.0,2.0,0.0,0.0,2.0,150.86,160.81329723248265,2.152678569891716,900.4958257897268,1,7742,training
-B-3344,cadusafos,"InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3",KXRPCFINVWWFHQ-UHFFFAOYSA-N,CCO[P](=O)(SC(C)CC)SC(C)CC,-3.0376,0.0,1,G1,270.4,5.194400000000004,73.92050000000005,15.0,4.0,0.0,5.0,8.0,92.0,0.0,0.0,0.0,0.0,26.3,102.25693474209405,4.371665188108624,195.59906920529525,1,7742,training
-B-3345,"acetic acid, (cyclopentyloxy)-","InChI=1S/C7H12O3/c8-7(9)5-10-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)",JPUGGGCNNKXYCU-UHFFFAOYSA-N,OC(=O)COC1CCCC1,-0.8471,0.0,1,G1,144.17,1.0301999999999998,35.843799999999995,10.0,2.0,1.0,3.0,3.0,58.0,0.0,1.0,1.0,1.0,46.53,59.99237364242664,2.0664853449426195,116.0196268605625,1,7742,training
-B-3348,thenylchlor,"InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3",KDWQYMVPYJGPHS-UHFFFAOYSA-N,COc1ccsc1CN(C(=O)CCl)c2c(C)cccc2C,-4.4689,0.0,1,G1,323.845,4.145540000000003,88.69700000000003,21.0,3.0,0.0,5.0,5.0,112.0,2.0,0.0,0.0,2.0,29.54,133.65668050898782,2.4230733659323462,618.7072558836003,1,7742,training
-B-3350,"propanamide, 2-hydroxy-n-tetradecyl-","InChI=1S/C17H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-17(20)16(2)19/h16,19H,3-15H2,1-2H3,(H,18,20)",BPSSWVRROCFULD-UHFFFAOYSA-N,CCCCCCCCCCCCCCNC(=O)C(C)O,-3.9784,0.0,1,G1,285.472,4.184500000000003,85.76850000000006,20.0,2.0,2.0,3.0,14.0,120.0,0.0,0.0,0.0,0.0,49.33,125.08394289402314,3.044723507177709,217.03554357511405,1,7742,training
-B-3351,methyl (1-phenylsulfonyl) cyclopropane carboxyla,"InChI=1S/C11H12O4S/c1-15-10(12)11(7-8-11)16(13,14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",OACLWBSJZSLACO-UHFFFAOYSA-N,COC(=O)C1(CC1)[S](=O)(=O)c2ccccc2,-2.2601,0.0,1,G1,240.28000000000003,1.1659,57.60880000000004,16.0,4.0,0.0,5.0,3.0,86.0,1.0,1.0,1.0,2.0,60.440000000000005,94.15074824928804,2.454334634788716,500.04591713731946,1,7742,training
-B-3352,dka-24,"InChI=1S/C10H14Cl2N2O2/c1-3-5-13-8(15)7-14(6-4-2)10(16)9(11)12/h3-4,9H,1-2,5-7H2,(H,13,15)",ZAWPDPLWGKAAHU-UHFFFAOYSA-N,ClC(Cl)C(=O)N(CC=C)CC(=O)NCC=C,-1.0397,0.0,1,G1,265.14,1.1068999999999998,65.47770000000001,16.0,2.0,1.0,6.0,7.0,90.0,0.0,0.0,0.0,0.0,49.41,104.8837965006928,4.317682912977611,279.99259468635216,1,7742,training
-B-3355,"1,2,4-thiadiazol-5-amine, 3-methoxy-","InChI=1S/C3H5N3OS/c1-7-3-5-2(4)8-6-3/h1H3,(H2,4,5,6)",OJCCUUWVUOCZAA-UHFFFAOYSA-N,COc1nsc(N)n1,-1.2427,0.0,1,G1,131.16,0.1288999999999999,30.8734,8.0,5.0,1.0,5.0,1.0,44.0,1.0,0.0,0.0,1.0,61.03,50.470530381663096,2.837541430565328,174.7913933803813,1,7742,training
-B-3356,"1,2,4-thiadiazole, 5-amino-3-ethoxy-","InChI=1S/C4H7N3OS/c1-2-8-4-6-3(5)9-7-4/h2H2,1H3,(H2,5,6,7)",MSMILNFZKAKCKE-UHFFFAOYSA-N,CCOc1nsc(N)n1,-0.6514,0.0,1,G1,145.187,0.519,35.490399999999994,9.0,5.0,1.0,5.0,2.0,50.0,1.0,0.0,0.0,1.0,61.03,56.83547249605971,2.613882432121332,187.6933577343345,1,7742,training
-B-3357,"1-propanol, 2,3-dimercapto-, 1-acetate","InChI=1S/C5H10O2S2/c1-4(6)7-2-5(9)3-8/h5,8-9H,2-3H2,1H3",JVYNLQQSMKTICB-UHFFFAOYSA-N,CC(=O)OCC(S)CS,-1.2208,0.0,1,G1,166.26700000000002,0.7776999999999998,43.26000000000002,9.0,4.0,2.0,4.0,3.0,54.0,0.0,0.0,0.0,0.0,26.3,65.78422014177006,3.161595073135587,94.95878455585176,1,7742,training
-B-3358,"hexanamide, 2-ethylidene-","InChI=1S/C8H15NO/c1-3-5-6-7(4-2)8(9)10/h4H,3,5-6H2,1-2H3,(H2,9,10)",CBBQHYFBEMUJII-UHFFFAOYSA-N,CCCCC(=CC)C(N)=O,-1.3717,0.0,1,G1,141.214,1.6082,42.47640000000001,10.0,1.0,1.0,2.0,4.0,58.0,0.0,0.0,0.0,0.0,43.09,62.10565559347802,3.744392671623449,138.19301755138517,1,7742,training
-B-3359,"pyrazinamide, n-2-pyrimidinyl-","InChI=1S/C9H7N5O/c15-8(7-6-10-4-5-11-7)14-9-12-2-1-3-13-9/h1-6H,(H,12,13,14,15)",UKSKIENIGGVZIP-UHFFFAOYSA-N,O=C(Nc1ncccn1)c2cnccn2,-0.3036,0.0,1,G1,201.189,0.5188999999999999,52.01720000000002,15.0,5.0,1.0,6.0,2.0,74.0,2.0,0.0,0.0,2.0,80.66000000000001,85.44341564739543,2.1164219931177755,444.574587506205,1,7742,training
-B-3361,"3-pyridinecarboxylic acid, nonyl ester","InChI=1S/C15H23NO2/c1-2-3-4-5-6-7-8-12-18-15(17)14-10-9-11-16-13-14/h9-11,13H,2-8,12H2,1H3",CPDDCIYPNIRWBG-UHFFFAOYSA-N,CCCCCCCCCOC(=O)c1cccnc1,-3.0958,0.0,1,G1,249.354,3.989000000000003,72.51250000000005,18.0,3.0,0.0,3.0,9.0,100.0,1.0,0.0,0.0,1.0,39.19,109.5755395739602,1.9957957501933388,324.52530324450765,1,7742,training
-B-3362,fosthiazate,"InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3",DUFVKSUJRWYZQP-UHFFFAOYSA-N,CCO[P](=O)(SC(C)CC)N1CCSC1=O,-1.4589,0.0,1,G1,283.355,3.831500000000003,71.13650000000004,16.0,5.0,0.0,7.0,6.0,94.0,0.0,1.0,1.0,1.0,46.61,105.11514199705483,2.7817163169493373,300.47868520225484,1,7742,training
-B-3364,"pyrazinamide, n-(4-methyl-2-pyrimidinyl)-","InChI=1S/C10H9N5O/c1-7-2-3-13-10(14-7)15-9(16)8-6-11-4-5-12-8/h2-6H,1H3,(H,13,14,15,16)",XSVJUTVNSDRVBW-UHFFFAOYSA-N,Cc1ccnc(NC(=O)c2cnccn2)n1,-0.7308,0.0,1,G1,215.21600000000004,0.8273199999999998,56.75420000000001,16.0,5.0,1.0,6.0,2.0,80.0,2.0,0.0,0.0,2.0,80.66000000000001,91.80835776179202,2.1419420556775632,499.5723925694515,1,7742,training
-B-3366,"1(3h)-isobenzofuranone, 3,3-dimethyl-6-nitro-","InChI=1S/C10H9NO4/c1-10(2)8-4-3-6(11(13)14)5-7(8)9(12)15-10/h3-5H,1-2H3",FENLPGARWVQRJL-UHFFFAOYSA-N,CC1(C)OC(=O)c2cc(ccc12)[N+]([O-])=O,-3.0516,0.0,1,G1,207.185,2.0003,51.537900000000015,15.0,4.0,0.0,5.0,1.0,78.0,1.0,0.0,1.0,2.0,69.44,85.8133834756046,2.6033038541611435,464.49023461799874,1,7742,training
-B-3367,"phthalide, 3-ethyl-6-nitro-","InChI=1S/C10H9NO4/c1-2-9-7-4-3-6(11(13)14)5-8(7)10(12)15-9/h3-5,9H,2H2,1H3",OTOYVMKWIRQFSC-UHFFFAOYSA-N,CCC1OC(=O)c2cc(ccc12)[N+]([O-])=O,-2.55,0.0,1,G1,207.185,2.2163000000000004,51.543900000000015,15.0,4.0,0.0,5.0,2.0,78.0,1.0,0.0,1.0,2.0,69.44,85.8133834756046,2.49819107238015,441.0485707542533,1,7742,training
-B-3368,"butanal, 3-hydroxy-2-methyl-","InChI=1S/C5H10O2/c1-4(3-6)5(2)7/h3-5,7H,1-2H3",ZURZPPULRFXVLF-UHFFFAOYSA-N,CC(O)C(C)C=O,-0.4906,0.0,1,G1,102.133,0.2022,26.908799999999985,7.0,2.0,1.0,2.0,2.0,42.0,0.0,0.0,0.0,0.0,37.3,43.15477533765576,3.329976597974793,59.10049400592805,1,7742,training
-B-3369,"8-quinazolinol, 4-methyl-","InChI=1S/C9H8N2O/c1-6-7-3-2-4-8(12)9(7)11-5-10-6/h2-5,12H,1H3",RSHKEEMIDCYLTC-UHFFFAOYSA-N,Cc1ncnc2c(O)cccc12,-2.6025,0.0,1,G1,160.176,1.6438199999999998,45.93980000000003,12.0,3.0,1.0,3.0,0.0,60.0,2.0,0.0,0.0,2.0,46.010000000000005,69.7115394797178,2.943372852061392,384.5480911891211,1,7742,training
-B-3370,"7(8h)-pteridinone, 6,8-dimethyl-","InChI=1S/C8H8N4O/c1-5-8(13)12(2)7-6(11-5)3-9-4-10-7/h3-4H,1-2H3",QLMHRZQMPAMXNG-UHFFFAOYSA-N,CN1C(=O)C(=Nc2cncnc12)C,-1.489,0.0,1,G1,176.179,0.0319199999999996,47.31100000000002,13.0,5.0,0.0,5.0,0.0,66.0,2.0,0.0,0.0,2.0,60.67,74.09303739045052,3.0225394793174987,517.02322051618,1,7742,training
-B-3373,"1,2-cyclohexanedione, 4-tert-pentyl-, dioxime","InChI=1S/C11H20N2O2/c1-4-11(2,3)8-5-6-9(12-14)10(7-8)13-15/h8,14-15H,4-7H2,1-3H3",LKKSDAFFSSAZMV-UHFFFAOYSA-N,CCC(C)(C)C1CCC(=NO)C(C1)=NO,-3.9652,0.0,1,G1,212.293,2.8831000000000007,59.85600000000003,15.0,4.0,2.0,4.0,2.0,86.0,0.0,1.0,1.0,1.0,65.18,90.67003049333462,2.7821772821001063,282.3125088465167,1,7742,training
-B-3374,"8-quinazolinol, 4-propyl-","InChI=1S/C11H12N2O/c1-2-4-9-8-5-3-6-10(14)11(8)13-7-12-9/h3,5-7,14H,2,4H2,1H3",KUCALNGKSZWXGU-UHFFFAOYSA-N,CCCc1ncnc2c(O)cccc12,-2.9206,0.0,1,G1,188.23,2.2879000000000005,55.19780000000002,14.0,3.0,1.0,3.0,2.0,72.0,2.0,0.0,0.0,2.0,46.010000000000005,82.44142370851102,2.6808005777839266,453.9818497253538,1,7742,training
-B-3375,"1-naphthalenepropanoic acid, .beta.-amino-, (ñ)","InChI=1S/C13H13NO2/c14-12(8-13(15)16)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1",BIOQBKBTOAMMDG-GFCCVEGCSA-N,[NH3+][C@H](CC([O-])=O)c1cccc2ccccc12,-1.5902,0.0,1,G1,215.252,0.2628000000000008,59.201100000000025,16.0,2.0,1.0,3.0,3.0,82.0,2.0,0.0,0.0,2.0,67.77000000000001,93.50354054367448,2.473003984725982,516.8264503510019,1,7742,training
-B-3376,"3-pyridinecarboxylic acid, heptyl ester","InChI=1S/C13H19NO2/c1-2-3-4-5-6-10-16-13(15)12-8-7-9-14-11-12/h7-9,11H,2-6,10H2,1H3",MBYWGKLWYUEAKO-UHFFFAOYSA-N,CCCCCCCOC(=O)c1cccnc1,-2.7429,0.0,1,G1,221.3,3.208800000000002,63.27850000000005,16.0,3.0,0.0,3.0,7.0,88.0,1.0,0.0,0.0,1.0,39.19,96.84565534516696,2.116728158652159,298.0607206259411,1,7742,training
-B-3377,quizalofop-p-ethyl,"InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1",OSUHJPCHFDQAIT-GFCCVEGCSA-N,CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,-5.9694,0.0,1,G1,372.8080000000001,4.405900000000004,97.78700000000003,26.0,6.0,0.0,7.0,6.0,134.0,3.0,0.0,0.0,3.0,70.54,155.2395924066183,1.6714281501040391,915.0611129403958,1,7742,training
-B-3378,halosulfuron-methyl,"InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)",FMGZEUWROYGLAY-UHFFFAOYSA-N,COC(=O)c1c(Cl)nn(C)c1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2,-4.4642,0.0,1,G1,434.8180000000002,0.1776999999999995,94.0337,28.0,11.0,2.0,15.0,6.0,152.0,2.0,0.0,0.0,2.0,163.62999999999994,163.55212580591552,2.308759093306625,1000.3748774462956,1,7742,training
-B-3379,"quinoline, 5-acetamido-8-ethoxy-","InChI=1S/C13H14N2O2/c1-3-17-12-7-6-11(15-9(2)16)10-5-4-8-14-13(10)12/h4-8H,3H2,1-2H3,(H,15,16)",UHIFHPBBOPIWEO-UHFFFAOYSA-N,CCOc1ccc(NC(C)=O)c2cccnc12,-1.5171,0.0,1,G1,230.267,2.5919000000000008,67.21570000000003,17.0,3.0,1.0,4.0,3.0,88.0,2.0,0.0,0.0,2.0,51.22,99.6174136029238,2.572870219143712,552.1108014996008,1,7742,training
-B-3380,"phosphoric acid, dibutyl 4-ethoxybutyl ester","InChI=1S/C14H31O5P/c1-4-7-12-17-20(15,18-13-8-5-2)19-14-10-9-11-16-6-3/h4-14H2,1-3H3",XGWQSRFFKSAKGU-UHFFFAOYSA-N,CCCCO[P](=O)(OCCCC)OCCCCOCC,-2.6468,0.0,1,G1,310.37100000000004,4.561200000000004,81.00550000000007,20.0,5.0,0.0,6.0,15.0,122.0,0.0,0.0,0.0,0.0,53.99000000000001,123.48729010748806,3.926549972208561,233.71876200324024,1,7742,training
-B-3381,acrinathrin,"InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1",YLFSVIMMRPNPFK-WEQBUNFVSA-N,CC1(C)[C@@H](\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2,-7.4325,0.0,1,G1,541.4440000000002,6.451580000000004,119.295,38.0,6.0,0.0,12.0,8.0,202.0,2.0,1.0,1.0,3.0,85.62000000000002,212.95172472903428,1.653722062896552,1219.170311741505,1,7742,training
-B-3382,tribenuron-methyl,"InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)",VLCQZHSMCYCDJL-UHFFFAOYSA-N,COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2,-3.8981,0.0,1,G1,395.39700000000016,0.5099199999999997,93.01800000000004,27.0,9.0,1.0,12.0,5.0,144.0,2.0,0.0,0.0,2.0,140.68,154.95770036010794,2.319495171563986,978.4128342327296,1,7742,training
-B-3383,"butanoic acid, 2,2,4-trichloro-","InChI=1S/C4H5Cl3O2/c5-2-1-4(6,7)3(8)9/h1-2H2,(H,8,9)",UGTZSSVWKVRIAN-UHFFFAOYSA-N,OC(=O)C(Cl)(Cl)CCCl,-0.5831,0.0,1,G1,191.441,1.8738,37.40980000000001,9.0,1.0,1.0,5.0,3.0,54.0,0.0,0.0,0.0,0.0,37.3,67.69963190390416,3.8545806196804016,112.38037532843026,1,7742,training
-B-3385,"phthalic acid, 4-nitro-, 2-methyl ester","InChI=1S/C9H7NO6/c1-16-9(13)7-4-5(10(14)15)2-3-6(7)8(11)12/h2-4H,1H3,(H,11,12)/p-1",DBRYTMUUOGDANT-UHFFFAOYSA-M,COC(=O)c1cc(ccc1C([O-])=O)[N+]([O-])=O,-1.721,0.0,1,G1,224.148,-0.2551,48.7664,16.0,6.0,0.0,7.0,3.0,84.0,1.0,0.0,0.0,1.0,109.57000000000002,89.41002836697702,3.376107722718309,467.0670566154368,1,7742,training
-B-3386,"undecanoic acid, 11-[(6-aminohexyl)amino]-","InChI=1S/C17H36N2O2/c18-14-10-6-8-12-16-19-15-11-7-4-2-1-3-5-9-13-17(20)21/h19H,1-16,18H2,(H,20,21)",UHGYYQUSAMHAAH-UHFFFAOYSA-N,NCCCCCCNCCCCCCCCCCC(O)=O,-2.3017,0.0,1,G1,300.4869999999999,3.6906000000000017,89.58090000000007,21.0,3.0,3.0,4.0,17.0,126.0,0.0,0.0,0.0,0.0,75.35,130.42383359103584,2.946230137734625,222.8356475557208,1,7742,training
-B-3389,"pteridine, 2-methoxy-","InChI=1S/C7H6N4O/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3",NIKKSNUDXYPTRO-UHFFFAOYSA-N,COc1ncc2nccnc2n1,-1.113,0.0,1,G1,162.152,0.4283999999999998,41.68000000000001,12.0,5.0,0.0,5.0,1.0,60.0,2.0,0.0,0.0,2.0,60.790000000000006,68.4701469189217,2.673996462761564,403.2834383297276,1,7742,training
-B-3390,"2(1h)-pteridinone, 1-methyl-","InChI=1S/C7H6N4O/c1-11-6-5(4-10-7(11)12)8-2-3-9-6/h2-4H,1H3",LTDGAKSGAQHSFE-UHFFFAOYSA-N,CN1C(=O)N=Cc2nccnc12,-1.3713,0.0,1,G1,162.152,-0.2765000000000004,42.57400000000001,12.0,5.0,0.0,5.0,0.0,60.0,2.0,0.0,0.0,2.0,60.67,67.7280952760539,3.005244075626373,476.0352248431261,1,7742,training
-B-3391,"hexanamide, n-(aminocarbonyl)-2-ethylidene-","InChI=1S/C9H16N2O2/c1-3-5-6-7(4-2)8(12)11-9(10)13/h4H,3,5-6H2,1-2H3,(H3,10,11,12,13)/b7-4-",AUJBYHKZNPPODV-DAXSKMNVSA-N,CCCC\C(=C\C)C(=O)NC(N)=O,-2.7883,0.0,1,G1,184.239,1.3178,51.00810000000003,13.0,2.0,2.0,4.0,4.0,74.0,0.0,0.0,0.0,0.0,72.19,78.18198199152646,4.090497552075815,221.6545913574689,1,7742,training
-B-3392,"butane, 2-chloro-3-methoxy-","InChI=1S/C5H11ClO/c1-4(6)5(2)7-3/h4-5H,1-3H3",RBFOFWDEFDASDA-UHFFFAOYSA-N,COC(C)C(C)Cl,-1.9986,0.0,1,G1,122.595,1.6485999999999998,31.785999999999984,7.0,1.0,0.0,2.0,2.0,44.0,0.0,0.0,0.0,0.0,9.23,49.61583094180454,3.1442082073698243,45.34481288877288,1,7742,training
-B-3393,"phthalide, 4-bromo-6,7-dimethoxy-","InChI=1S/C10H9BrO4/c1-13-7-3-6(11)5-4-15-10(12)8(5)9(7)14-2/h3H,4H2,1-2H3",OVTBMKVBBHTERH-UHFFFAOYSA-N,COc1cc(Br)c2COC(=O)c2c1OC,-3.9311,0.0,1,G1,273.082,2.1367000000000003,56.36550000000002,15.0,4.0,0.0,5.0,2.0,80.0,1.0,0.0,1.0,2.0,44.760000000000005,95.25504581775992,2.711829829027142,427.9208318981759,1,7742,training
-B-3394,"4-pteridinol, 6,7-diethyl-","InChI=1S/C10H12N4O/c1-3-6-7(4-2)14-9-8(13-6)10(15)12-5-11-9/h5H,3-4H2,1-2H3,(H,11,12,14,15)",WIUUIGUJULBTKD-UHFFFAOYSA-N,CCc1nc2ncnc(O)c2nc1CC,-1.9122,0.0,1,G1,204.233,1.2501999999999998,55.54880000000003,15.0,5.0,1.0,5.0,2.0,78.0,2.0,0.0,0.0,2.0,71.79,87.24566178480066,2.751964000699383,497.9915248566571,1,7742,training
-B-3397,"hexanedioic acid, 2,2-diphenyl-","InChI=1S/C18H18O4/c19-16(20)12-7-13-18(17(21)22,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,19,20)(H,21,22)",NUDXUJGIZOXHOV-UHFFFAOYSA-N,OC(=O)CCCC(C(O)=O)(c1ccccc1)c2ccccc2,-3.1737,0.0,1,G1,298.338,3.3122000000000016,82.78660000000006,22.0,2.0,2.0,4.0,7.0,114.0,2.0,0.0,0.0,2.0,74.6,128.58966171642024,2.501592062031812,595.1514364788027,1,7742,training
-B-3399,"2-benzofurancarboxylic acid, 3-methoxy-","InChI=1S/C10H8O4/c1-13-8-6-4-2-3-5-7(6)14-9(8)10(11)12/h2-5H,1H3,(H,11,12)",MZOCFIBSONGMJF-UHFFFAOYSA-N,COc1c(oc2ccccc12)C(O)=O,-2.8857,0.0,1,G1,192.17,2.1396,49.72530000000002,14.0,3.0,1.0,4.0,2.0,72.0,2.0,0.0,0.0,2.0,59.67,79.70658222584889,2.78468302160178,483.8276972429591,1,7742,training
-B-3400,akh-7088,"InChI=1S/C19H16ClF3N2O7/c1-29-9-15(24-31-10-18(26)30-2)13-8-12(4-5-16(13)25(27)28)32-17-6-3-11(7-14(17)20)19(21,22)23/h3-8H,9-10H2,1-2H3/b24-15-",GAIFAPDHLCPUMF-IWIPYMOSSA-N,COC/C(=N/OCC(=O)OC)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O,-5.6783,0.0,1,G1,476.79100000000017,4.599400000000004,106.00540000000008,32.0,8.0,0.0,13.0,9.0,172.0,2.0,0.0,0.0,2.0,109.49,183.96100428790683,2.407004970799821,1028.4662881181755,1,7742,training
-B-3402,clodinafop-propargyl,"InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1",JBDHZKLJNAIJNC-LLVKDONJSA-N,C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCC#C,-4.9417,0.0,1,G1,349.7450000000001,3.6101000000000023,85.60300000000005,24.0,5.0,0.0,7.0,6.0,124.0,2.0,0.0,0.0,2.0,57.650000000000006,142.86798280311876,1.975448227151938,758.176126110126,1,7742,training
-B-3404,"valeric acid, 4-(benzamido)-","InChI=1S/C12H15NO3/c1-9(7-8-11(14)15)13-12(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)",ZGBHFYITZDYZPR-UHFFFAOYSA-N,CC(CCC(O)=O)NC(=O)c1ccccc1,-1.6917,0.02585,2,G3,221.256,1.6697000000000002,60.24000000000003,16.0,2.0,2.0,4.0,5.0,86.0,1.0,0.0,0.0,1.0,66.4,94.2881959417682,2.4259171535978323,361.7864391863981,1,7742,training
-B-3406,"acetamide, 2-(benzoyloxy)-n-methyl-","InChI=1S/C10H11NO3/c1-11-9(12)7-14-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)",ZWAHHEQQTJUTPW-UHFFFAOYSA-N,CNC(=O)COC(=O)c1ccccc1,-1.7178,0.0,1,G1,193.20200000000003,0.5893999999999995,50.791200000000025,14.0,3.0,1.0,4.0,3.0,74.0,1.0,0.0,0.0,1.0,55.4,81.87762319028586,2.4770888710720005,321.3988126104432,1,7742,training
-B-3407,"acetamide, 2-(benzoyloxy)-n-propyl-","InChI=1S/C12H15NO3/c1-2-8-13-11(14)9-16-12(15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)",OLCZSUFMDPGDIL-UHFFFAOYSA-N,CCCNC(=O)COC(=O)c1ccccc1,-2.5387,0.0,1,G1,221.256,1.3696,60.025200000000034,16.0,3.0,1.0,4.0,5.0,86.0,1.0,0.0,0.0,1.0,55.4,94.60750741907908,2.332341837261134,348.54132242058023,1,7742,training
-B-3408,"acetamide, 2-(benzoyloxy)-n-(1,1-dimethylethyl)-","InChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-17-12(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15)",NZNPHIKNHGRVLZ-UHFFFAOYSA-N,CC(C)(C)NC(=O)COC(=O)c1ccccc1,-2.8665,0.0,1,G1,235.283,1.7581,64.62020000000004,17.0,3.0,1.0,4.0,3.0,92.0,1.0,0.0,0.0,1.0,55.4,100.97244953347568,2.418285283136562,392.8756437557802,1,7742,training
-B-3409,"acetamide, 2-[[(benzoyloxy)acetyl]amino]-","InChI=1S/C11H12N2O4/c12-9(14)6-13-10(15)7-17-11(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14)(H,13,15)",XYGUXAGVJDBSBP-UHFFFAOYSA-N,NC(=O)CNC(=O)COC(=O)c1ccccc1,-1.4983,0.0,1,G1,236.227,-0.5550999999999997,58.92860000000002,17.0,4.0,2.0,6.0,5.0,90.0,1.0,0.0,0.0,1.0,98.49,97.74397810173896,2.336451851293272,416.73942441782106,1,7742,training
-B-3410,"acetamide, 2-(benzoyloxy)-n,n-dimethyl-","InChI=1S/C11H13NO3/c1-12(2)10(13)8-15-11(14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3",WKIMLEWQZUKSJM-UHFFFAOYSA-N,CN(C)C(=O)COC(=O)c1ccccc1,-1.372,0.0,1,G1,207.229,0.9316,55.41850000000004,15.0,3.0,0.0,4.0,3.0,80.0,1.0,0.0,0.0,1.0,46.61,88.45253679127781,2.475823837439312,346.11048355835163,1,7742,training
-B-3411,"acetamide, 2-(benzoyloxy)-n,n-dipropyl-","InChI=1S/C15H21NO3/c1-3-10-16(11-4-2)14(17)12-19-15(18)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3",COTRONQEHWUCRV-UHFFFAOYSA-N,CCCN(CCC)C(=O)COC(=O)c1ccccc1,-2.3791,0.0,1,G1,263.337,2.492000000000001,73.88650000000004,19.0,3.0,0.0,4.0,7.0,104.0,1.0,0.0,0.0,1.0,46.61,113.91230524886424,2.463454822910587,397.1115306159859,1,7742,training
-B-3412,"acetamide, 2-(benzoyloxy)-n,n-dibutyl-","InChI=1S/C17H25NO3/c1-3-5-12-18(13-6-4-2)16(19)14-21-17(20)15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3",ORAHATGHUWMRCM-UHFFFAOYSA-N,CCCCN(CCCC)C(=O)COC(=O)c1ccccc1,-3.5614,0.0,1,G1,291.391,3.2722000000000024,83.12050000000005,21.0,3.0,0.0,4.0,9.0,116.0,1.0,0.0,0.0,1.0,46.61,126.64218947765748,2.462570755217296,422.92117784826087,1,7742,training
-B-3413,"acetamide, 2-(benzoyloxy)-n,n-bis(2-propenyl)-","InChI=1S/C15H17NO3/c1-3-10-16(11-4-2)14(17)12-19-15(18)13-8-6-5-7-9-13/h3-9H,1-2,10-12H2",KIBXYDHXHWRNTP-UHFFFAOYSA-N,C=CCN(CC=C)C(=O)COC(=O)c1ccccc1,-2.5626,0.0,1,G1,259.30499999999995,2.044,73.69850000000004,19.0,3.0,0.0,4.0,7.0,100.0,1.0,0.0,0.0,1.0,46.61,112.53309918449574,2.506616797605034,443.7183079562084,1,7742,training
-B-3414,"glycine, n-[(benzoyloxy)acetyl]-n-methyl-","InChI=1S/C12H13NO5/c1-13(7-11(15)16)10(14)8-18-12(17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,16)",SHYSSTOSYAOGMS-UHFFFAOYSA-N,CN(CC(O)=O)C(=O)COC(=O)c1ccccc1,-2.254,0.0,1,G1,251.238,0.3864,61.99730000000003,18.0,4.0,1.0,6.0,5.0,96.0,1.0,0.0,0.0,1.0,83.91,103.7732347579142,2.4358372724104784,443.04080891735794,1,7742,training
-B-3415,"piperidine, 1-[(benzoyloxy)acetyl]-","InChI=1S/C14H17NO3/c16-13(15-9-5-2-6-10-15)11-18-14(17)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2",BCNWJNNKUUMDHS-UHFFFAOYSA-N,O=C(COC(=O)c1ccccc1)N2CCCCC2,-2.5011,0.0,1,G1,247.29399999999995,1.8559,67.15550000000003,18.0,3.0,0.0,4.0,3.0,96.0,1.0,1.0,1.0,2.0,46.61000000000001,106.5415319809384,1.8036784842806,410.30709753656726,1,7742,training
-B-3416,"morpholine, 4-[(benzoyloxy)acetyl]-","InChI=1S/C13H15NO4/c15-12(14-6-8-17-9-7-14)10-18-13(16)11-4-2-1-3-5-11/h1-5H,6-10H2",AVZVLGDSSQKRGL-UHFFFAOYSA-N,O=C(COC(=O)c1ccccc1)N2CCOCC2,-1.7734,0.0,1,G1,249.26599999999996,0.7022000000000002,64.12350000000004,18.0,4.0,0.0,5.0,3.0,96.0,1.0,1.0,1.0,2.0,55.84,105.29013509604866,1.8036784842806,412.259237611703,1,7742,training
-B-3417,"butanoic acid, 2-(formylamino)-","InChI=1S/C5H9NO3/c1-2-4(5(8)9)6-3-7/h3-4H,2H2,1H3,(H,6,7)(H,8,9)",QAISXTKWTBOYAA-UHFFFAOYSA-N,CCC(NC=O)C(O)=O,-0.5918,0.0,1,G1,131.13099999999997,-0.4044000000000001,30.91449999999999,9.0,2.0,2.0,4.0,4.0,52.0,0.0,0.0,0.0,0.0,66.4,52.86615962130756,3.668569163037671,112.77073485399345,1,7742,training
-B-3419,"benzenesulfonamide, 4-[(2-hydroxyethyl)thio]-","InChI=1S/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)",LTXDVFFEVZJDGT-UHFFFAOYSA-N,N[S](=O)(=O)c1ccc(SCCO)cc1,-1.8239,0.0,1,G1,233.314,0.4184000000000002,55.62500000000002,14.0,4.0,2.0,6.0,4.0,78.0,1.0,0.0,0.0,1.0,80.39,87.17929771527925,2.791184180966809,385.5523482013285,1,7742,training
-B-3420,"benzenesulfonamide, 4-[(3-hydroxypropyl)thio]-","InChI=1S/C9H13NO3S2/c10-15(12,13)9-4-2-8(3-5-9)14-7-1-6-11/h2-5,11H,1,6-7H2,(H2,10,12,13)",BHBPVVOUUXIZBX-UHFFFAOYSA-N,N[S](=O)(=O)c1ccc(SCCCO)cc1,-2.2472,0.0,1,G1,247.34099999999995,0.8085000000000002,60.242000000000026,15.0,4.0,2.0,6.0,5.0,84.0,1.0,0.0,0.0,1.0,80.39,93.54423982967586,2.648689461432445,399.87056283839553,1,7742,training
-B-3421,"benzenesulfonamide, 4-[(5-hydroxypentyl)thio]-","InChI=1S/C11H17NO3S2/c12-17(14,15)11-6-4-10(5-7-11)16-9-3-1-2-8-13/h4-7,13H,1-3,8-9H2,(H2,12,14,15)",FDORWDSKZBVQSQ-UHFFFAOYSA-N,N[S](=O)(=O)c1ccc(SCCCCCO)cc1,-2.6618,0.0,1,G1,275.3949999999999,1.5887000000000002,69.47600000000003,17.0,4.0,2.0,6.0,7.0,96.0,1.0,0.0,0.0,1.0,80.39,106.27412405846908,2.410971452086625,428.5346948664055,1,7742,training
-B-3422,"hexanedioic acid, 2,5-dihydroxy-2,5-dimethyl-","InChI=1S/C8H14O6/c1-7(13,5(9)10)3-4-8(2,14)6(11)12/h13-14H,3-4H2,1-2H3,(H,9,10)(H,11,12)",KDLPLSPPCRJHGC-UHFFFAOYSA-N,CC(O)(CCC(C)(O)C(O)=O)C(O)=O,-0.8372,0.0,1,G1,206.194,-0.5622000000000003,45.75320000000001,14.0,4.0,4.0,6.0,5.0,82.0,0.0,0.0,0.0,0.0,115.06,80.79382503747739,4.322414967282523,216.2160592478164,1,7742,training
-B-3424,diflufenzopyr,"InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+",IRJQWZWMQCVOLA-DNTJNYDQSA-N,C\C(=N/NC(=O)Nc1cc(F)cc(F)c1)c2ncccc2C(O)=O,-3.7248,0.0,1,G1,334.28200000000004,2.603700000000001,81.91970000000003,24.0,4.0,3.0,9.0,4.0,124.0,2.0,0.0,0.0,2.0,103.68,134.58144539554115,2.0951283656645523,803.8665051436037,1,7742,training
-B-3425,"benzoic acid, o-phthalidyl-","InChI=1S/C15H10O4/c16-14(17)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15(18)19-13/h1-8,13H,(H,16,17)",UBTNYTYIXDTYQT-UHFFFAOYSA-N,OC(=O)c1ccccc1C2OC(=O)c3ccccc23,-3.1042,0.0,1,G1,254.241,2.6446000000000005,67.10180000000003,19.0,3.0,1.0,4.0,2.0,94.0,2.0,0.0,1.0,3.0,63.6,108.80831569701202,2.1539884027739338,675.3507213541043,1,7742,training
-B-3426,azacyclononadecan-2-one,"InChI=1S/C18H35NO/c20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-18/h1-17H2,(H,19,20)",ABTUPTPDCSVHOI-UHFFFAOYSA-N,O=C1CCCCCCCCCCCCCCCCCN1,-2.8474,0.0,1,G1,281.4839999999999,5.357800000000005,86.88170000000007,20.0,1.0,1.0,2.0,0.0,118.0,0.0,1.0,1.0,1.0,29.1,125.64882010269451,2.102048618535495,205.45811190640117,1,7742,training
-B-3428,propaquizafop,"InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3",FROBCXTULYFHEJ-UHFFFAOYSA-N,CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C,-5.8479,0.0,1,G1,443.8870000000003,4.798400000000004,116.84800000000004,31.0,8.0,0.0,9.0,9.0,162.0,3.0,0.0,0.0,3.0,92.13,184.29732496465323,1.5068650772429886,1068.4343643117886,1,7742,training
-B-3430,halfenprox,"InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3",WIFXJBMOTMKRMM-UHFFFAOYSA-N,CC(C)(COCc1cccc(Oc2ccccc2)c1)c3ccc(OC(F)(F)Br)cc3,-9.9799,0.0,1,G1,477.3450000000001,7.297300000000005,116.58400000000005,30.0,3.0,0.0,6.0,9.0,158.0,3.0,0.0,0.0,3.0,27.69,183.2744983180192,1.553677539900025,938.6697946724548,1,7742,training
-B-3432,halofenozide,"InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)",CNKHSLKYRMDDNQ-UHFFFAOYSA-N,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c2ccccc2,-4.4404,0.0,1,G1,330.81500000000005,3.925700000000002,91.28270000000003,23.0,2.0,1.0,5.0,2.0,120.0,2.0,0.0,0.0,2.0,49.41,140.58429231295622,2.244270660640442,691.2115667431057,1,7742,training
-B-3433,tebufenozide,"InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)",QYPNKSZPJQQLRK-UHFFFAOYSA-N,CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C,-5.6281,0.0,1,G1,352.4780000000001,4.451540000000004,105.12470000000005,26.0,2.0,1.0,4.0,3.0,138.0,2.0,0.0,0.0,2.0,49.41,155.740794543661,2.290346313235774,781.6322273628833,1,7742,training
-B-3435,fenoxaprop-p,"InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)",MPPOHAUSNPTFAJ-UHFFFAOYSA-N,CC(Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1)C(O)=O,-3.092,0.0,1,G1,333.72700000000003,4.125400000000002,83.26080000000005,23.0,5.0,1.0,7.0,5.0,118.0,3.0,0.0,0.0,3.0,81.78999999999999,135.7650779836446,1.7268298835286473,843.3028096681961,1,7742,training
-B-3439,"azetidine, 1-[benzoyloxy(acetyl)]-","InChI=1S/C12H13NO3/c14-11(13-7-4-8-13)9-16-12(15)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2",RSDMFNVRFBIYRK-UHFFFAOYSA-N,O=C(COC(=O)c1ccccc1)N2CCC2,-1.6085,0.0,1,G1,219.23999999999995,1.0757,57.92150000000003,16.0,3.0,0.0,4.0,3.0,84.0,1.0,1.0,1.0,2.0,46.61000000000001,93.81164775214516,1.814883776460412,384.5101632496789,1,7742,training
-B-3440,"1h-azepine, hexahydro-1-[(benzoyloxy)acetyl]-","InChI=1S/C15H19NO3/c17-14(16-10-6-1-2-7-11-16)12-19-15(18)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2",FZBXGZBXWFNCQY-UHFFFAOYSA-N,O=C(COC(=O)c1ccccc1)N2CCCCCC2,-2.5421,0.0,1,G1,261.321,2.2460000000000004,71.77250000000004,19.0,3.0,0.0,4.0,3.0,102.0,1.0,1.0,1.0,2.0,46.61000000000001,112.906474095335,1.8102616410537504,422.2766440924629,1,7742,training
-B-3441,"4-piperidinol, 1-[(benzoyloxy)acetyl]-","InChI=1S/C14H17NO4/c16-12-6-8-15(9-7-12)13(17)10-19-14(18)11-4-2-1-3-5-11/h1-5,12,16H,6-10H2",YVWZWRFAFZRJGU-UHFFFAOYSA-N,OC1CCN(CC1)C(=O)COC(=O)c2ccccc2,-1.3486,0.0,1,G1,263.29299999999995,0.8266999999999998,68.54530000000004,19.0,4.0,1.0,5.0,3.0,102.0,1.0,1.0,1.0,2.0,66.84,111.33576573313442,1.790024294946404,438.0190032211086,1,7742,training
-B-3442,"l-proline, n-[(benzoyloxy)acetyl]-","InChI=1S/C14H15NO5/c16-12(15-8-4-7-11(15)13(17)18)9-20-14(19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,18)/t11-/m0/s1",GZXGHZDSFNQRKK-NSHDSACASA-N,OC(=O)[C@@H]1CCCN1C(=O)COC(=O)c2ccccc2,-1.5917,0.0,1,G1,277.276,0.9189999999999998,69.09530000000002,20.0,4.0,1.0,6.0,4.0,106.0,1.0,1.0,1.0,2.0,83.91,115.4972878331782,1.892258776759436,513.5553649436607,1,7742,training
-B-3443,"l-proline, n-[(benzoyloxy)acetyl]-, methyl ester","InChI=1S/C15H17NO5/c1-20-15(19)12-8-5-9-16(12)13(17)10-21-14(18)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1",UQIKOYWGLUXMNE-LBPRGKRZSA-N,COC(=O)[C@@H]1CCCN1C(=O)COC(=O)c2ccccc2,-2.0841,0.0,1,G1,291.303,1.0073999999999992,73.47550000000004,21.0,5.0,0.0,6.0,4.0,112.0,1.0,1.0,1.0,2.0,72.91,122.18154142488568,1.8966651248931012,528.1253314121191,1,7742,training
-B-3444,"propanamide, 3-(benzoyloxy)-n,n-dimethyl-","InChI=1S/C12H15NO3/c1-13(2)11(14)8-9-16-12(15)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3",IZIGQEAJOSUMEQ-UHFFFAOYSA-N,CN(C)C(=O)CCOC(=O)c1ccccc1,-1.0994,0.0,1,G1,221.256,1.3217,60.03550000000004,16.0,3.0,0.0,4.0,4.0,86.0,1.0,0.0,0.0,1.0,46.61,94.8174789056744,2.34348342325572,359.7864391863982,1,7742,training
-B-3445,"butanamide, 4-(benzoyloxy)-n,n-dimethyl-","InChI=1S/C13H17NO3/c1-14(2)12(15)9-6-10-17-13(16)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3",FNROXVCRPXYLRT-UHFFFAOYSA-N,CN(C)C(=O)CCCOC(=O)c1ccccc1,-1.2286,0.0,1,G1,235.283,1.7117999999999998,64.65250000000005,17.0,3.0,0.0,4.0,5.0,92.0,1.0,0.0,0.0,1.0,46.61,101.18242102007102,2.2384022760037863,373.5107816340442,1,7742,training
-B-3446,"acetamide, n-acetyl-2-(benzoyloxy)-n-methyl-","InChI=1S/C12H13NO4/c1-9(14)13(2)11(15)8-17-12(16)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3",JQUIGGQYRQVIIE-UHFFFAOYSA-N,CN(C(C)=O)C(=O)COC(=O)c1ccccc1,-2.8664,1.1832,2,G2,235.239,0.8482999999999998,60.17550000000004,17.0,4.0,0.0,5.0,3.0,90.0,1.0,0.0,0.0,1.0,63.68,98.9790010057182,2.4956690764140865,427.391586065928,1,7742,training
-B-3447,"acetamide, 2-(benzoyloxy)-n-(1-methylethyl)-","InChI=1S/C12H15NO3/c1-9(2)13-11(14)8-16-12(15)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14)",FUWATACATASMHP-UHFFFAOYSA-N,CC(C)NC(=O)COC(=O)c1ccccc1,-2.7321,0.0,1,G1,221.256,1.3679999999999997,60.00320000000004,16.0,3.0,1.0,4.0,4.0,86.0,1.0,0.0,0.0,1.0,55.4,94.60750741907908,2.3909218659614915,359.7864391863982,1,7742,training
-B-3448,"acetamide, 2-(benzoyloxy)-n-butyl-","InChI=1S/C13H17NO3/c1-2-3-9-14-12(15)10-17-13(16)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,15)",FUKCEEDRHGCYHH-UHFFFAOYSA-N,CCCCNC(=O)COC(=O)c1ccccc1,-2.7588,0.0,1,G1,235.283,1.7596999999999998,64.64220000000003,17.0,3.0,1.0,4.0,6.0,92.0,1.0,0.0,0.0,1.0,55.4,100.9724495334757,2.264526480530372,362.1871411604736,1,7742,training
-B-3449,"acetamide, 2-(benzoyloxy)-n-hexyl-","InChI=1S/C15H21NO3/c1-2-3-4-8-11-16-14(17)12-19-15(18)13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,(H,16,17)",ZTEWWPFYEDRRRL-UHFFFAOYSA-N,CCCCCCNC(=O)COC(=O)c1ccccc1,-3.902,0.0,1,G1,263.337,2.539900000000001,73.87620000000004,19.0,3.0,1.0,4.0,8.0,104.0,1.0,0.0,0.0,1.0,55.4,113.70233376226892,2.1454943955050303,389.6369770796329,1,7742,training
-B-3450,"propanamide, 2-[[(benzoyloxy)acetyl]amino]-","InChI=1S/C12H14N2O4/c1-8(11(13)16)14-10(15)7-18-12(17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,13,16)(H,14,15)",GUNGCOIXSOZDCM-UHFFFAOYSA-N,CC(NC(=O)COC(=O)c1ccccc1)C(N)=O,-2.7172,0.0,1,G1,250.254,-0.1666000000000002,63.52360000000002,18.0,4.0,2.0,6.0,5.0,96.0,1.0,0.0,0.0,1.0,98.49,104.10892021613556,2.395000282404399,444.6504493917948,1,7742,training
-B-3452,novaluron,"InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)",NJPPVKZQTLUDBO-UHFFFAOYSA-N,FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl,-6.9675,0.0,1,G1,492.7060000000001,5.383700000000002,91.9059,32.0,4.0,2.0,15.0,6.0,174.0,2.0,0.0,0.0,2.0,76.66,177.59061637415294,2.051955216550021,998.2813427657024,1,7742,training
-B-3453,sec-butyl ethylamine,"InChI=1S/C6H15N/c1-4-6(3)7-5-2/h6-7H,4-5H2,1-3H3",KFYKZKISJBGVMR-UHFFFAOYSA-N,CCNC(C)CC,-0.21,0.0,1,G1,101.193,1.3944,33.42969999999999,7.0,1.0,1.0,1.0,3.0,44.0,0.0,0.0,0.0,0.0,12.03,46.11382378342063,2.831819966070785,35.161259458730164,1,7742,training
-B-3454,"dl-lysine, n2-benzoyl-","InChI=1S/C13H18N2O3/c14-9-5-4-8-11(13(17)18)15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)(H,17,18)",IYHOIXNPULYXFO-UHFFFAOYSA-N,NCCCCC(NC(=O)c1ccccc1)C(O)=O,-2.2845,0.0,1,G1,250.298,0.9985999999999996,68.23740000000004,18.0,3.0,3.0,5.0,7.0,98.0,1.0,0.0,0.0,1.0,92.42,105.99302875317755,2.5545064679862284,392.48264694846,1,7742,training
-B-3456,l-altraric acid,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m1/s1",DSLZVSRJTYRBFB-GJPGBQJBSA-N,O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O,0.1999,0.0,1,G1,210.138,-3.4008,39.29879999999999,14.0,6.0,6.0,8.0,5.0,82.0,0.0,0.0,0.0,0.0,155.52,77.6524083130762,4.4503778597717565,201.87139393909504,1,7742,training
-B-3459,"benzeneethanol, 4-hydroxy-3-nitro-","InChI=1S/C8H9NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,5,10-11H,3-4H2",IPWLQQBKTBBLID-UHFFFAOYSA-N,OCCc1ccc(O)c(c1)[N+]([O-])=O,-1.1556,0.0,1,G1,183.163,0.8351999999999999,45.55100000000002,13.0,4.0,2.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,83.6,74.402730575182,3.0373108455333924,323.920107283953,1,7742,training
-B-3460,"1(3h)-isobenzofuranone, 6-amino-3-methyl-","InChI=1S/C9H9NO2/c1-5-7-3-2-6(10)4-8(7)9(11)12-5/h2-5H,10H2,1H3",AJZKMDAYNXJZOR-UHFFFAOYSA-N,CC1OC(=O)c2cc(N)ccc12,-1.7891,0.0,1,G1,163.176,1.5002,44.68490000000001,12.0,3.0,1.0,3.0,0.0,62.0,1.0,0.0,1.0,2.0,52.32,70.13535633572091,2.604804794929284,346.38181389737264,1,7742,training
-B-3461,transfluthrin,"InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1",DDVNRFNDOPPVQJ-HQJQHLMTSA-N,CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc2c(F)c(F)cc(F)c2F,-6.8137,0.0,1,G1,371.157,4.877400000000002,76.62,23.0,2.0,0.0,8.0,4.0,126.0,1.0,1.0,1.0,2.0,26.3,139.56418935837192,2.112361522606635,658.2947166196597,1,7742,training
-B-3462,"2-thiophenesulfonamide, 4-(4-methoxybenzoyl)-","InChI=1S/C12H11NO4S2/c1-17-10-4-2-8(3-5-10)12(14)9-6-11(18-7-9)19(13,15)16/h2-7H,1H3,(H2,13,15,16)",CNGDZXAWOIPFFX-UHFFFAOYSA-N,COc1ccc(cc1)C(=O)c2csc(c2)[S](N)(=O)=O,-4.4733,0.0,1,G1,297.357,1.6351,72.11870000000002,19.0,5.0,1.0,7.0,4.0,100.0,2.0,0.0,0.0,2.0,86.46000000000001,114.23447874374412,2.307167196246088,701.5855433049934,1,7742,training
-B-3463,"2-thiophenesulfonamide, 4-(4-hydroxybenzoyl)-","InChI=1S/C11H9NO4S2/c12-18(15,16)10-5-8(6-17-10)11(14)7-1-3-9(13)4-2-7/h1-6,13H,(H2,12,15,16)",OJXOXNIZNJIMLU-UHFFFAOYSA-N,N[S](=O)(=O)c1scc(c1)C(=O)c2ccc(O)cc2,-2.8612,0.0,1,G1,283.33,1.3321000000000005,67.23150000000001,18.0,5.0,2.0,7.0,3.0,94.0,2.0,0.0,0.0,2.0,97.46,107.55022515203667,2.3513857125213105,686.0882215882882,1,7742,training
-B-3464,"2-furansulfonamide, 4-(4-methoxybenzoyl)-","InChI=1S/C12H11NO5S/c1-17-10-4-2-8(3-5-10)12(14)9-6-11(18-7-9)19(13,15)16/h2-7H,1H3,(H2,13,15,16)",OIEIIZQFSICKJF-UHFFFAOYSA-N,COc1ccc(cc1)C(=O)c2coc(c2)[S](N)(=O)=O,-4.1481,0.0,1,G1,281.289,1.1666,66.50770000000001,19.0,5.0,1.0,7.0,4.0,100.0,2.0,0.0,0.0,2.0,99.6,109.38844473740949,2.307167196246088,699.9759028305566,1,7742,training
-B-3465,"2-thiophenesulfonamide, 4-(4-methylbenzoyl)-","InChI=1S/C12H11NO3S2/c1-8-2-4-9(5-3-8)12(14)10-6-11(17-7-10)18(13,15)16/h2-7H,1H3,(H2,13,15,16)",GYTMHWVFKHLDEA-UHFFFAOYSA-N,Cc1ccc(cc1)C(=O)c2csc(c2)[S](N)(=O)=O,-4.4492,0.0,1,G1,281.35800000000006,1.93492,70.30370000000002,18.0,4.0,1.0,6.0,3.0,94.0,2.0,0.0,0.0,2.0,77.23,109.12093351423724,2.3513857125213105,684.3675318824812,1,7742,training
-B-3469,quizalofop-p-tefuryl,"InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3",BBKDWPHJZANJGB-UHFFFAOYSA-N,CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC4CCCO4,-5.0303,0.0,1,G1,428.8720000000003,4.565000000000004,111.08700000000005,30.0,7.0,0.0,8.0,7.0,156.0,3.0,1.0,1.0,4.0,79.77000000000001,178.44213282578585,1.3177355472831165,1021.7165578781726,1,7742,training
-B-3471,azimsulfuron,"InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)",MAHPNPYYQAIOJN-UHFFFAOYSA-N,COc1cc(OC)nc(NC(=O)N[S](=O)(=O)c2n(C)ncc2c3nnn(C)n3)n1,-2.6066,0.0,1,G1,424.4030000000001,-1.0717999999999983,95.47620000000002,29.0,13.0,2.0,16.0,6.0,154.0,3.0,0.0,0.0,3.0,180.93,163.6493808968139,1.853277029080196,1132.4492605421594,1,7742,training
-B-3474,"3-p-anisidino-propane-1,2-diol","InChI=1S/C10H15NO3/c1-14-10-4-2-8(3-5-10)11-6-9(13)7-12/h2-5,9,11-13H,6-7H2,1H3",AZKRMADMLBGMOJ-UHFFFAOYSA-N,COc1ccc(NCC(O)CO)cc1,-0.295,0.0,1,G1,197.234,0.4602999999999998,54.57630000000003,14.0,4.0,3.0,4.0,5.0,78.0,1.0,0.0,0.0,1.0,61.72,83.14304649459037,2.43405983059297,260.57455023665017,1,7742,training
-B-3477,Cyhalofop-butyl,"InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3",TYIYMOAHACZAMQ-UHFFFAOYSA-N,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1,-5.707999999999999,0.0,1,G1,357.38100000000003,4.600280000000004,93.58800000000004,26.0,5.0,0.0,6.0,8.0,136.0,2.0,0.0,0.0,2.0,68.55000000000001,151.4683071136932,1.9358290554813455,783.3884575684514,1,7742,training
-B-3478,imazosulfuron,"InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)",NAGRVUXEKKZNHT-UHFFFAOYSA-N,COc1cc(OC)nc(NC(=O)N[S](=O)(=O)c2n3ccccc3nc2Cl)n1,-4.7886,0.0,1,G1,412.8150000000001,1.3052999999999997,94.67820000000005,27.0,9.0,2.0,13.0,5.0,142.0,3.0,0.0,0.0,3.0,136.81,157.9128070523731,1.857720534993448,1094.1334223986282,1,7742,training
-B-3479,"l-asparagine, n2-(chloroacetyl)-","InChI=1S/C6H9ClN2O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",MTOREWCHUWIPOO-VKHMYHEASA-N,NC(=O)C[C@H](NC(=O)CCl)C(O)=O,-0.3193,0.0,1,G1,208.601,-1.3299999999999996,44.0979,13.0,3.0,3.0,7.0,5.0,74.0,0.0,0.0,0.0,0.0,109.49,79.03578075964234,4.177958096857241,230.67414136612277,1,7742,training
-B-3480,rimsulfuron,"InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)",MEFOUWRMVYJCQC-UHFFFAOYSA-N,CC[S](=O)(=O)c1cccnc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2,-4.6349,0.0,1,G1,431.4520000000002,0.1927999999999994,96.44000000000004,28.0,10.0,2.0,14.0,7.0,152.0,2.0,0.0,0.0,2.0,166.53999999999996,160.84666304085883,2.30118954850458,1064.759044747619,1,7742,training
-B-3482,"hexanal, 5-hydroxy-, (r)-","InChI=1S/C6H12O2/c1-6(8)4-2-3-5-7/h5-6,8H,2-4H2,1H3/t6-/m1/s1",YRMUTQRWVGDUBW-ZCFIWIBFSA-N,C[C@@H](O)CCCC=O,-0.4629999999999999,0.0,1,G1,116.16,0.7363999999999999,31.595799999999983,8.0,2.0,1.0,2.0,4.0,48.0,0.0,0.0,0.0,0.0,37.3,49.51971745205236,2.814002148389726,59.54887502163469,1,7742,training
-B-3483,"phthalic acid, 3,4-dimethoxy-, 2-ethyl ester","InChI=1S/C12H14O6/c1-4-18-12(15)7-5-6-8(16-2)10(17-3)9(7)11(13)14/h5-6H,4H2,1-3H3,(H,13,14)/p-1",YSSRAFLMFRNXKL-UHFFFAOYSA-M,CCOC(=O)c1ccc(OC)c(OC)c1C([O-])=O,-2.253,0.0,1,G1,253.22999999999996,0.244,59.83300000000003,18.0,6.0,0.0,6.0,5.0,98.0,1.0,0.0,0.0,1.0,84.89000000000001,104.0789694466808,3.436703793728783,465.8805941435619,1,7742,training
-B-3484,"quinoline, 5,7-dichloro-4-(4-fluorophenoxy)-",InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H,WRPIRSINYZBGPK-UHFFFAOYSA-N,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,-6.4243,0.0,1,G1,308.139,5.473000000000002,78.23700000000002,20.0,2.0,0.0,5.0,2.0,100.0,3.0,0.0,0.0,3.0,22.12,124.27542292443916,2.09445289144513,774.675566551701,1,7742,training
-B-3488,"2-butenamide, n-(4-hydroxyphenyl)-","InChI=1S/C10H11NO2/c1-2-3-10(13)11-8-4-6-9(12)7-5-8/h2-7,12H,1H3,(H,11,13)",DAQBOXIXALYCPJ-UHFFFAOYSA-N,CC=CC(=O)Nc1ccc(O)cc1,-2.6464,0.0,1,G1,177.203,1.9068,51.55050000000003,13.0,2.0,2.0,3.0,2.0,68.0,1.0,0.0,0.0,1.0,49.33,76.70718658074695,2.642679711394538,314.20156003747087,1,7742,training
-B-3489,"butanamide, n-(aminocarbonyl)-2-cyano-2-ethyl-","InChI=1S/C8H13N3O2/c1-3-8(4-2,5-9)6(12)11-7(10)13/h3-4H2,1-2H3,(H3,10,11,12,13)",RMBXZSQVALTSOC-UHFFFAOYSA-N,CCC(CC)(C#N)C(=O)NC(N)=O,-1.564,0.0,1,G1,183.211,0.5112800000000002,46.35410000000002,13.0,3.0,2.0,5.0,3.0,72.0,0.0,0.0,0.0,0.0,95.98,76.89922259078283,4.666440209480426,250.60497894617112,1,7742,training
-B-3490,ethoxysulfuron,"InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)",UWVKRNOCDUPIDM-UHFFFAOYSA-N,CCOc1ccccc1O[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2,-4.1853,0.0,1,G1,398.3970000000001,1.3377999999999997,94.44920000000003,27.0,9.0,2.0,12.0,8.0,146.0,2.0,0.0,0.0,2.0,137.97,155.43771101319751,2.0854976198157766,882.5384849157397,1,7742,training
-B-3494,pyraflufen-ethyl,"InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3",APTZNLHMIGJTEW-UHFFFAOYSA-N,CCOC(=O)COc1cc(c(F)cc1Cl)c2nn(C)c(OC(F)F)c2Cl,-5.6161,0.0,1,G1,413.1790000000001,4.0763000000000025,87.38200000000003,26.0,6.0,0.0,11.0,7.0,142.0,2.0,0.0,0.0,2.0,62.58,155.89067992000795,2.3797352971679544,814.6745642392357,1,7742,training
-B-3496,fludioxonil,"InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H",MUJOIMFVNIBMKC-UHFFFAOYSA-N,FC1(F)Oc2cccc(c2O1)c3c[nH]cc3C#N,-5.1395,0.03525,2,G3,248.188,2.87488,57.14670000000001,18.0,3.0,1.0,6.0,1.0,90.0,2.0,0.0,1.0,3.0,58.04,100.3724517681742,2.174022074141394,658.3372887633639,1,7742,training
-B-3499,Metominostrobin,"InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15-",HIIRDDUVRXCDBN-SDXDJHTJSA-N,CNC(=O)C(=N/OC)\c1ccccc1Oc2ccccc2,-3.3466,0.0,1,G1,284.315,2.5754,80.57070000000004,21.0,4.0,1.0,5.0,5.0,108.0,2.0,0.0,0.0,2.0,59.92,122.73610151115112,2.400038917044154,638.9801654361156,1,7742,training
-B-3503,"benzenesulfonamide, 4-[(4-hydroxybutyl)thio]-","InChI=1S/C10H15NO3S2/c11-16(13,14)10-5-3-9(4-6-10)15-8-2-1-7-12/h3-6,12H,1-2,7-8H2,(H2,11,13,14)",WDXVDWRSYOFRBP-UHFFFAOYSA-N,N[S](=O)(=O)c1ccc(SCCCCO)cc1,-2.5141,0.0,1,G1,261.36799999999994,1.1986,64.85900000000002,16.0,4.0,2.0,6.0,6.0,90.0,1.0,0.0,0.0,1.0,80.39,99.90918194407249,2.5215958051689435,414.1952118201256,1,7742,training
-B-3504,"benzenesulfonamide, 4-(3-hydroxypropyl)-","InChI=1S/C9H13NO3S/c10-14(12,13)9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2,(H2,10,12,13)",NSNHWGDFYDLMBS-UHFFFAOYSA-N,N[S](=O)(=O)c1ccc(CCCO)cc1,-1.032,0.0,1,G1,215.27399999999997,0.2588999999999997,53.22200000000003,14.0,3.0,2.0,5.0,4.0,78.0,1.0,0.0,0.0,1.0,80.39,83.42112980431062,2.791184180966809,383.0230231883477,1,7742,training
-B-3505,"benzenesulfonamide, 4-(4-hydroxybutyl)-","InChI=1S/C10H15NO3S/c11-15(13,14)10-6-4-9(5-7-10)3-1-2-8-12/h4-7,12H,1-3,8H2,(H2,11,13,14)",NCRQTZXHMKBWLU-UHFFFAOYSA-N,N[S](=O)(=O)c1ccc(CCCCO)cc1,-1.1931,0.0,1,G1,229.30099999999996,0.6489999999999998,57.83900000000003,15.0,3.0,2.0,5.0,5.0,84.0,1.0,0.0,0.0,1.0,80.39,89.78607191870724,2.648689461432445,397.1806069025027,1,7742,training
-B-3506,"benzenesulfonamide, 4-(5-hydroxypentyl)-","InChI=1S/C11H17NO3S/c12-16(14,15)11-7-5-10(6-8-11)4-2-1-3-9-13/h5-8,13H,1-4,9H2,(H2,12,14,15)",KFRDUIZQGPSJJM-UHFFFAOYSA-N,N[S](=O)(=O)c1ccc(CCCCCO)cc1,-1.9712,0.0,1,G1,243.32799999999992,1.0391,62.45600000000003,16.0,3.0,2.0,5.0,6.0,90.0,1.0,0.0,0.0,1.0,80.39,96.15101403310383,2.5215958051689435,411.36074496398896,1,7742,training
-B-3507,triflusulfuron-methyl,"InChI=1S/C16H17F3N6O6S/c1-8-5-4-6-9(11(26)27)10(8)32(29,30)24-14(28)21-12-20-13(25(2)3)23-15(22-12)31-7-16(17,18)19/h4-6H,7H2,1-3H3,(H,26,27)(H2,20,21,22,23,24,28)",AKTQJCBOGPBERP-UHFFFAOYSA-N,CN(C)c1nc(NC(=O)N[S](=O)(=O)c2c(C)cccc2C(O)=O)nc(OCC(F)(F)F)n1,-5.6798,0.0,1,G1,478.40900000000016,1.3957199999999996,103.18250000000003,32.0,9.0,3.0,16.0,7.0,174.0,2.0,0.0,0.0,2.0,163.71000000000004,179.04979938958047,2.2922340715056477,1139.5691803099892,1,7742,training
-B-3510,cyclosulfamuron,"InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)",OFSLKOLYLQSJPB-UHFFFAOYSA-N,COc1cc(OC)nc(NC(=O)N[S](=O)(=O)Nc2ccccc2C(=O)C3CC3)n1,-6.3943,0.0,1,G1,421.4350000000002,1.5648999999999995,103.32940000000004,29.0,8.0,3.0,12.0,8.0,154.0,2.0,1.0,1.0,3.0,148.61,166.57243154767005,1.7010276162774025,1016.1090381188418,1,7742,training
-B-3514,sulfosulfuron,"InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)",RBSXHDIPCIWOMG-UHFFFAOYSA-N,CC[S](=O)(=O)c1nc2ccccn2c1[S](=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3,-4.4191,0.0,1,G1,470.48900000000026,0.4454999999999994,107.39500000000002,31.0,11.0,2.0,15.0,7.0,166.0,3.0,0.0,0.0,3.0,170.94999999999993,176.9648234360712,1.9885891700550204,1329.7842676964742,1,7742,training
-B-3515,fluthiamide,"InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3",IANUJLZYFUDJIH-UHFFFAOYSA-N,CC(C)N(C(=O)COc1sc(nn1)C(F)(F)F)c2ccc(F)cc2,-3.8121,0.0,1,G1,363.336,3.516400000000002,79.42800000000001,24.0,5.0,0.0,10.0,5.0,130.0,2.0,0.0,0.0,2.0,55.32000000000001,138.42330542410883,2.058570766747449,700.7902713757101,1,7742,training
-B-3516,Kresoxim-methy,"InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+",ZOTBXTZVPHCKPN-HTXNQAPBSA-N,CO\N=C(C(=O)OC)/c1ccccc1COc2ccccc2C,-5.195,0.8290037677000002,2,G2,313.353,3.097520000000002,87.51500000000006,23.0,5.0,0.0,5.0,6.0,120.0,2.0,0.0,0.0,2.0,57.120000000000005,135.02966878584317,2.282849710274351,709.6727028192348,1,7742,training
-B-3517,oxasulfuron,"InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)",IOXAXYHXMLCCJJ-UHFFFAOYSA-N,Cc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(=O)OC3COC3)n1,-3.893,0.0,1,G1,406.4200000000002,1.1594399999999998,97.31070000000004,28.0,8.0,2.0,11.0,5.0,148.0,2.0,1.0,1.0,3.0,136.57999999999998,160.88719185343354,1.7647358310479642,999.807716059585,1,7742,training
-B-3518,methyl (1-(4-methyl)phenylsulfonyl) cyclopropane,"InChI=1S/C12H14O4S/c1-9-3-5-10(6-4-9)17(14,15)12(7-8-12)11(13)16-2/h3-6H,7-8H2,1-2H3",GQFAQGSQOWKLHH-UHFFFAOYSA-N,COC(=O)C1(CC1)[S](=O)(=O)c2ccc(C)cc2,-2.8803,0.0,1,G1,254.307,1.47432,62.34580000000004,17.0,4.0,0.0,5.0,3.0,92.0,1.0,1.0,1.0,2.0,60.440000000000005,100.51569036368464,2.4423783167319404,538.3732902433615,1,7742,training
-B-3519,ethyl (1-(4-methyl)phenylsulfonyl) cyclopropane,"InChI=1S/C13H16O4S/c1-3-17-12(14)13(8-9-13)18(15,16)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3",WPUICWRULLWSQY-UHFFFAOYSA-N,CCOC(=O)C1(CC1)[S](=O)(=O)c2ccc(C)cc2,-3.0104,0.0,1,G1,268.334,1.86442,66.96280000000004,18.0,4.0,0.0,5.0,4.0,98.0,1.0,1.0,1.0,2.0,60.440000000000005,106.88063247808124,2.3735826315502537,553.1589699483147,1,7742,training
-B-3520,isopropyl (1-(4-methyl)phenylsulfonyl) cycloprop,"InChI=1S/C14H18O4S/c1-10(2)18-13(15)14(8-9-14)19(16,17)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3",RHDLXXXPRNASTE-UHFFFAOYSA-N,CC(C)OC(=O)C1(CC1)[S](=O)(=O)c2ccc(C)cc2,-3.2307,0.0,1,G1,282.361,2.2529200000000005,71.55780000000004,19.0,4.0,0.0,5.0,4.0,104.0,1.0,1.0,1.0,2.0,60.440000000000005,113.24557459247784,2.3428944477047167,580.3769087225294,1,7742,training
-B-3521,methyl (1-(4-chloro)phenylsulfonyl) cyclopropane,"InChI=1S/C11H11ClO4S/c1-16-10(13)11(6-7-11)17(14,15)9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3",MKKNYRRAGXWBDZ-UHFFFAOYSA-N,COC(=O)C1(CC1)[S](=O)(=O)c2ccc(Cl)cc2,-3.3086,0.0,1,G1,274.725,1.8193,62.61880000000004,17.0,4.0,0.0,6.0,3.0,92.0,1.0,1.0,1.0,2.0,60.440000000000005,104.4540144761697,2.4423783167319404,543.339092447005,1,7742,training
-B-3522,isopropyl (1-(4-chloro)phenylsulfonyl) cycloprop,"InChI=1S/C13H15ClO4S/c1-9(2)18-12(15)13(7-8-13)19(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3",SAFRSRKBLQVPQW-UHFFFAOYSA-N,CC(C)OC(=O)C1(CC1)[S](=O)(=O)c2ccc(Cl)cc2,-3.5401,0.0,1,G1,302.779,2.597900000000001,71.83080000000004,19.0,4.0,0.0,6.0,4.0,104.0,1.0,1.0,1.0,2.0,60.440000000000005,117.1838987049629,2.3428944477047167,585.5741612955017,1,7742,training
-B-3523,tert-butyl (1-(4-chloro)phenylsulfonyl) cyclopro,"InChI=1S/C14H17ClO4S/c1-13(2,3)19-12(16)14(8-9-14)20(17,18)11-6-4-10(15)5-7-11/h4-7H,8-9H2,1-3H3",GMJAXKKUTHHHMD-UHFFFAOYSA-N,CC(C)(C)OC(=O)C1(CC1)[S](=O)(=O)c2ccc(Cl)cc2,-4.1206,0.0,1,G1,316.806,2.9880000000000013,76.44780000000004,20.0,4.0,0.0,6.0,3.0,110.0,1.0,1.0,1.0,2.0,60.440000000000005,123.54884081935953,2.340104013926084,622.1329041177478,1,7742,training
-B-3524,methyl (1-(4-bromo)phenylsulfonyl) cyclopropane,"InChI=1S/C11H11BrO4S/c1-16-10(13)11(6-7-11)17(14,15)9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3",IPABBDLXSJIQEG-UHFFFAOYSA-N,COC(=O)C1(CC1)[S](=O)(=O)c2ccc(Br)cc2,-3.6703,0.0,1,G1,319.17600000000004,1.9284,65.30880000000003,17.0,4.0,0.0,6.0,3.0,92.0,1.0,1.0,1.0,2.0,60.440000000000005,108.01829585492938,2.4423783167319404,543.339092447005,1,7742,training
-B-3525,methyl (1-(4-nitro)phenylsulfonyl) cyclopropane,"InChI=1S/C11H11NO6S/c1-18-10(13)11(6-7-11)19(16,17)9-4-2-8(3-5-9)12(14)15/h2-5H,6-7H2,1H3",JPEDHHGXVGENMN-UHFFFAOYSA-N,COC(=O)C1(CC1)[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O,-3.3797,0.0,1,G1,285.27700000000004,1.0741,64.26320000000003,19.0,6.0,0.0,8.0,4.0,102.0,1.0,1.0,1.0,2.0,103.58,108.80372397178782,2.407666236016471,629.6541860792248,1,7742,training
-B-3526,isopropyl (1-(4-nitro)phenylsulfonyl) cyclopropa,"InChI=1S/C13H15NO6S/c1-9(2)20-12(15)13(7-8-13)21(18,19)11-5-3-10(4-6-11)14(16)17/h3-6,9H,7-8H2,1-2H3",WUAIGAOSYROCOI-UHFFFAOYSA-N,CC(C)OC(=O)C1(CC1)[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O,-4.2605,0.0,1,G1,313.331,1.8527,73.47520000000003,21.0,6.0,0.0,8.0,5.0,114.0,1.0,1.0,1.0,2.0,103.58,121.53360820058104,2.3357461355584728,673.1179655758745,1,7742,training
-B-3527,trovafloxacin,"InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?",WVPSKSLAZQPAKQ-SOSAQKQKSA-N,NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F,-4.5296,0.0,1,G1,416.3590000000001,1.8945,101.34170000000005,30.0,6.0,2.0,10.0,3.0,154.0,3.0,2.0,2.0,5.0,101.45,166.71102821338405,1.7617670554909075,1280.507328661338,1,7742,training
-B-3529,Bifenazate,"InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)",VHLKTXFWDRXILV-UHFFFAOYSA-N,COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2,-4.9025,0.0,1,G1,300.358,3.8237000000000014,86.80540000000003,22.0,4.0,2.0,5.0,5.0,116.0,2.0,0.0,0.0,2.0,59.59,129.77168084405264,2.1646344929392645,627.056106258676,1,7742,training
-B-3532,isopropyl (1-(4-nitro)phenylsulfonyl) cyclobutan,"InChI=1S/C14H17NO6S/c1-10(2)21-13(16)14(8-3-9-14)22(19,20)12-6-4-11(5-7-12)15(17)18/h4-7,10H,3,8-9H2,1-2H3",XWDINLQQGHPOQQ-UHFFFAOYSA-N,CC(C)OC(=O)C1(CCC1)[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O,-3.7599,0.0,1,G1,327.35800000000006,2.2428,78.09220000000003,22.0,6.0,0.0,8.0,5.0,120.0,1.0,1.0,1.0,2.0,103.58,127.89855031497764,2.3875542944785133,688.548176647174,1,7742,training
-B-3533,isopropyl (1-(4-nitro)phenylsulfonyl) cyclohexan,"InChI=1S/C16H21NO6S/c1-12(2)23-15(18)16(10-4-3-5-11-16)24(21,22)14-8-6-13(7-9-14)17(19)20/h6-9,12H,3-5,10-11H2,1-2H3",DUNHJGJBRJZBJD-UHFFFAOYSA-N,CC(C)OC(=O)C1(CCCCC1)[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O,-4.8796,0.0,1,G1,355.41200000000003,3.023000000000001,87.32620000000004,24.0,6.0,0.0,8.0,5.0,132.0,1.0,1.0,1.0,2.0,103.58,140.62843454377088,2.4704064547478137,717.4394600620645,1,7742,training
-B-3534,isopropyl (1-(4-nitro)phenylsulfonyl) cyclohepta,"InChI=1S/C17H23NO6S/c1-13(2)24-16(19)17(11-5-3-4-6-12-17)25(22,23)15-9-7-14(8-10-15)18(20)21/h7-10,13H,3-6,11-12H2,1-2H3",RWOBYZRHHZGFHD-UHFFFAOYSA-N,CC(C)OC(=O)C1(CCCCCC1)[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O,-5.0706,0.0,1,G1,369.4390000000001,3.4131000000000027,91.94320000000006,25.0,6.0,0.0,8.0,5.0,138.0,1.0,1.0,1.0,2.0,103.58,146.9933766581675,2.5016131085612305,730.9065065437735,1,7742,training
-B-3535,me (1-(4-bromo)phenylsulfonyl) cyclobutane carbo,"InChI=1S/C12H13BrO4S/c1-17-11(14)12(7-2-8-12)18(15,16)10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3",DXGXTGYXCFBYDJ-UHFFFAOYSA-N,COC(=O)C1(CCC1)[S](=O)(=O)c2ccc(Br)cc2,-3.55,0.0,1,G1,333.203,2.3185,69.92580000000004,18.0,4.0,0.0,6.0,3.0,98.0,1.0,1.0,1.0,2.0,60.440000000000005,114.383237969326,2.473319254444972,558.245136275495,1,7742,training
-B-3536,me (1-(4-bromo)phenylsulfonyl) cyclopentane carb,"InChI=1S/C13H15BrO4S/c1-18-12(15)13(8-2-3-9-13)19(16,17)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3",GTCWZRDSJBFIDT-UHFFFAOYSA-N,COC(=O)C1(CCCC1)[S](=O)(=O)c2ccc(Br)cc2,-4.0104,0.0,1,G1,347.23,2.708600000000001,74.54280000000004,19.0,4.0,0.0,6.0,3.0,104.0,1.0,1.0,1.0,2.0,60.440000000000005,120.7481800837226,2.5209528107955,571.1657096000401,1,7742,training
-B-3537,me (1-(4-bromo)phenylsulfonyl) cyclohexane carbo,"InChI=1S/C14H17BrO4S/c1-19-13(16)14(9-3-2-4-10-14)20(17,18)12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3",FRWFRRPXOYMNKY-UHFFFAOYSA-N,COC(=O)C1(CCCCC1)[S](=O)(=O)c2ccc(Br)cc2,-4.4786,0.0,1,G1,361.257,3.098700000000002,79.15980000000005,20.0,4.0,0.0,6.0,3.0,110.0,1.0,1.0,1.0,2.0,60.440000000000005,127.1131221981192,2.517820343772144,586.1048478648485,1,7742,training
-B-3538,me (1-(4-chloro)phenylsulfonyl) cyclobutane carb,"InChI=1S/C12H13ClO4S/c1-17-11(14)12(7-2-8-12)18(15,16)10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3",GWBJAJHNRFKJON-UHFFFAOYSA-N,COC(=O)C1(CCC1)[S](=O)(=O)c2ccc(Cl)cc2,-2.9996,0.0,1,G1,288.752,2.2094000000000005,67.23580000000004,18.0,4.0,0.0,6.0,3.0,98.0,1.0,1.0,1.0,2.0,60.440000000000005,110.8189565905663,2.473319254444972,558.245136275495,1,7742,training
-B-3539,isopropyl (1-(4-chloro)phenylsulfonyl) cyclopent,"InChI=1S/C15H19ClO4S/c1-11(2)20-14(17)15(9-3-4-10-15)21(18,19)13-7-5-12(16)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3",AWDYZLGQTRYRJA-UHFFFAOYSA-N,CC(C)OC(=O)C1(CCCC1)[S](=O)(=O)c2ccc(Cl)cc2,-4.6498,0.0,1,G1,330.833,3.3781000000000025,81.06480000000005,21.0,4.0,0.0,6.0,4.0,116.0,1.0,1.0,1.0,2.0,60.440000000000005,129.91378293375612,2.459624736404449,613.5786321013243,1,7742,training
-B-3540,ethyl (1-(4-methyl)phenylsulfonyl) cyclobutane c,"InChI=1S/C14H18O4S/c1-3-18-13(15)14(9-4-10-14)19(16,17)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3",CTCKUDTVPBDAHJ-UHFFFAOYSA-N,CCOC(=O)C1(CCC1)[S](=O)(=O)c2ccc(C)cc2,-2.9594,0.0,1,G1,282.361,2.2545200000000003,71.57980000000005,19.0,4.0,0.0,5.0,4.0,104.0,1.0,1.0,1.0,2.0,60.440000000000005,113.24557459247784,2.418693152813608,567.9684570270679,1,7742,training
-B-3541,methyl (1-phenylsulfonyl) cyclobutane carboxylat,"InChI=1S/C12H14O4S/c1-16-11(13)12(8-5-9-12)17(14,15)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3",ACFDLHBDXXPXBY-UHFFFAOYSA-N,COC(=O)C1(CCC1)[S](=O)(=O)c2ccccc2,-3.0005,0.0,1,G1,254.307,1.556,62.22580000000004,17.0,4.0,0.0,5.0,3.0,92.0,1.0,1.0,1.0,2.0,60.440000000000005,100.51569036368466,2.483522407832477,514.6964273884377,1,7742,training
-B-3542,methyl (1-phenylsulfonyl) cyclopentane carboxyla,"InChI=1S/C13H16O4S/c1-17-12(14)13(9-5-6-10-13)18(15,16)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3",AXNXBYAMXGSWLR-UHFFFAOYSA-N,COC(=O)C1(CCCC1)[S](=O)(=O)c2ccccc2,-2.5501,0.0,1,G1,268.334,1.9461,66.84280000000004,18.0,4.0,0.0,5.0,3.0,98.0,1.0,1.0,1.0,2.0,60.440000000000005,106.88063247808128,2.531373350989,527.3694886361656,1,7742,training
-B-3544,Brofluthrinate,"InChI=1S/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3",BUHNCQOJJZAOMJ-UHFFFAOYSA-N,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccc(Br)cc2)c1)c3ccc(OC(F)F)cc3,-8.1731,0.0,1,G1,530.3650000000001,7.390480000000005,125.75700000000002,34.0,5.0,0.0,8.0,9.0,176.0,3.0,0.0,0.0,3.0,68.55000000000001,204.5584843283248,1.755229281053558,1144.7122520933972,1,7742,training
-B-3545,Methoxyfenozide,"InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)",QCAWEPFNJXQPAN-UHFFFAOYSA-N,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,-5.5664,0.0,1,G1,368.47700000000015,4.206160000000003,107.03570000000003,27.0,3.0,1.0,5.0,3.0,144.0,2.0,0.0,0.0,2.0,58.64,160.85433977316794,2.3785529423187843,846.0969911888998,1,7742,training
-B-3547,ethyl 2-formamido-(furan-3-yl)acrylate,"InChI=1S/C10H11NO4/c1-2-15-10(13)9(11-7-12)5-8-3-4-14-6-8/h3-7H,2H2,1H3,(H,11,12)",BXQGDXNUVKQCPP-UHFFFAOYSA-N,CCOC(=O)C(NC=O)=Cc1cocc1,-2.7477,0.0,1,G1,209.201,0.9296000000000002,52.51770000000002,15.0,4.0,1.0,5.0,5.0,80.0,1.0,0.0,0.0,1.0,68.53999999999999,86.71223365097165,2.8129471759735707,353.5091100886865,1,7742,training
-B-3550,"2,3-dimethylbutane","InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",ZFFMLCVRJBZUDZ-UHFFFAOYSA-N,CC(C)C(C)C,-3.5832,0.0333999999999998,2,G3,86.178,2.2984,29.675999999999984,6.0,0.0,0.0,0.0,1.0,38.0,0.0,0.0,0.0,0.0,0.0,40.563961599812586,2.993497243478473,21.019550008653876,1,7742,training
-B-3551,3-methylpentane,"InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3",PFEOZHBOMNWTJB-UHFFFAOYSA-N,CCC(C)CC,-3.6826,0.0,1,G1,86.178,2.442500000000001,29.74599999999998,6.0,0.0,0.0,0.0,2.0,38.0,0.0,0.0,0.0,0.0,0.0,40.563961599812586,2.7541847860376616,19.219280948873624,1,7742,training
-B-3552,methylcyclopentane,"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",GDOPTJXRTPNYNR-UHFFFAOYSA-N,CC1CCCC1,-3.3019,0.0,1,G1,84.162,2.1965000000000003,27.631999999999984,6.0,0.0,0.0,0.0,0.0,36.0,0.0,1.0,1.0,1.0,0.0,39.55813044628336,2.184105569636068,33.30296890880646,1,7742,training
-B-3557,octane,"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",TVMXDCGIABBOFY-UHFFFAOYSA-N,CCCCCCCC,-5.2382,0.0,1,G1,114.232,3.3668000000000022,39.05,8.0,0.0,0.0,0.0,5.0,50.0,0.0,0.0,0.0,0.0,0.0,53.29384582860581,2.53006045688352,25.019550008653876,1,7742,training
-B-3559,n-heptane,"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",IMNFDUFMRHMDMM-UHFFFAOYSA-N,CCCCCCC,-4.4694,0.0302999999999999,2,G3,100.205,2.976700000000002,34.432999999999986,7.0,0.0,0.0,0.0,4.0,44.0,0.0,0.0,0.0,0.0,0.0,46.92890371420919,2.447472887876344,19.219280948873624,1,7742,training
-B-3562,"2,2-dimethylpropane","InChI=1S/C5H12/c1-5(2,3)4/h1-4H3",CRSOQBOWXPBRES-UHFFFAOYSA-N,CC(C)(C)C,-3.3371,0.0,1,G1,72.151,2.0524,25.12899999999999,5.0,0.0,0.0,0.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,34.19901948541599,3.0237157840738176,15.509775004326936,1,7742,training
-B-3563,benzo(a)pyrene,InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,FMMWHPNWAFZXNH-UHFFFAOYSA-N,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,-8.1924,0.3602416349556995,3,G5,252.316,5.737200000000003,87.65200000000004,20.0,0.0,0.0,0.0,0.0,92.0,5.0,0.0,0.0,5.0,0.0,116.13708612657338,2.230840176230173,1069.7218869027129,1,7742,training
-B-3564,"dibenz(a,h)anthracene",InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H,LHRCREOYAASXPZ-UHFFFAOYSA-N,c1ccc2c(c1)ccc3cc4c(ccc5ccccc45)cc23,-8.6679,0.3099499999999997,2,G3,278.354,6.299400000000003,96.46600000000004,22.0,0.0,0.0,0.0,0.0,102.0,5.0,0.0,0.0,5.0,0.0,128.15806124643782,2.0194254860819045,1070.7978172121288,1,7742,training
-B-3565,3-methylcholanthrene,"InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3",PPQNQXQZIWHJRB-UHFFFAOYSA-N,Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25,-7.9663,0.0231500000000002,2,G3,268.359,5.553220000000004,91.10500000000005,21.0,0.0,0.0,0.0,0.0,100.0,4.0,0.0,1.0,5.0,0.0,123.5653919043632,2.0795209519930205,1038.130433495046,1,7742,training
-B-3566,benz(a)anthracene,InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H,DXBHBZVCASKNBY-UHFFFAOYSA-N,c1ccc2cc3c(ccc4ccccc34)cc2c1,-7.3854,0.0126999999999997,2,G3,228.294,5.146200000000003,78.96000000000004,18.0,0.0,0.0,0.0,0.0,84.0,4.0,0.0,0.0,4.0,0.0,105.4763967147026,2.268265813130303,866.2526221384028,1,7742,training
-B-3569,phenanthrene,InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,YNPNZTXNASCQKK-UHFFFAOYSA-N,c1ccc2c(c1)ccc3ccccc23,-5.1903,0.0492027325347779,3,G5,178.23399999999998,3.993000000000002,61.45400000000004,14.0,0.0,0.0,0.0,0.0,66.0,3.0,0.0,0.0,3.0,0.0,82.79473218296738,2.610318687415942,539.0090985891403,1,7742,training
-B-3575,dibenzothiophene,InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H,IYYZUPMFVPLQIF-UHFFFAOYSA-N,s1c2ccccc2c3ccccc13,-5.0981,0.3677392222153567,3,G5,184.263,4.054500000000002,59.33100000000003,13.0,1.0,0.0,1.0,0.0,62.0,3.0,0.0,0.0,3.0,0.0,80.43509545337886,2.642438259907001,512.8841359099093,1,7742,training
-B-3576,benzo[ghi]perylene,InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H,GYFAGKUZYNFMBN-UHFFFAOYSA-N,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-9.0265,0.0,1,G1,276.338,6.3282000000000025,96.34400000000004,22.0,0.0,0.0,0.0,0.0,100.0,6.0,0.0,0.0,6.0,0.0,126.79777553844414,2.2122779296696886,1193.645129820059,1,7742,training
-B-3579,acenaphthylene,InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H,HXGDTGSAIMULJN-UHFFFAOYSA-N,c1cc2cccc3C=Cc(c1)c23,-3.9756,0.0078,2,G3,152.19599999999997,3.3236000000000017,52.87600000000002,12.0,0.0,0.0,0.0,0.0,56.0,2.0,0.0,1.0,3.0,0.0,71.14751769431189,2.642726571078704,437.6123343735664,1,7742,training
-B-3580,"dibenzo[a,c]anthracene",InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H,RAASUWZPTOJQAY-UHFFFAOYSA-N,c1ccc2cc3c4ccccc4c5ccccc5c3cc2c1,-8.2405,0.0,1,G1,278.354,6.299400000000003,96.46600000000004,22.0,0.0,0.0,0.0,0.0,102.0,5.0,0.0,0.0,5.0,0.0,128.1580612464378,2.174067242281771,1072.2978172121288,1,7742,training
-B-3581,triphenylene,InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H,SLGBZMMZGDRARJ-UHFFFAOYSA-N,c1ccc2c(c1)c3ccccc3c4ccccc24,-6.7447,0.0093499999999999,2,G3,228.294,5.146200000000003,78.96000000000005,18.0,0.0,0.0,0.0,0.0,84.0,4.0,0.0,0.0,4.0,0.0,105.4763967147026,2.463012369730741,651.5360736465454,1,7742,training
-B-3582,chrysene,InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H,WDECIBYCCFPHNR-UHFFFAOYSA-N,c1ccc2c(c1)ccc3c4ccccc4ccc23,-8.0575,0.0,1,G1,228.294,5.146200000000003,78.96000000000005,18.0,0.0,0.0,0.0,0.0,84.0,4.0,0.0,0.0,4.0,0.0,105.4763967147026,2.3076388675027784,797.2526221384024,1,7742,training
-B-3583,"dibenzo[a,j]anthracene",InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H,KLIHYVJAYWCEDM-UHFFFAOYSA-N,c1ccc2c(c1)ccc3cc4ccc5ccccc5c4cc23,-8.4318,0.5309000000000004,2,G2,278.354,6.299400000000003,96.46600000000004,22.0,0.0,0.0,0.0,0.0,102.0,5.0,0.0,0.0,5.0,0.0,128.15806124643782,2.0509694788679025,1075.2978172121286,1,7742,training
-B-3585,11h-benzo(b)fluorene,"InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2",HAPOJKSPCGLOOD-UHFFFAOYSA-N,C1c2ccccc2c3cc4ccccc4cc13,-7.733,0.1494000000000004,2,G3,216.283,4.411000000000002,72.19000000000003,17.0,0.0,0.0,0.0,0.0,80.0,3.0,0.0,1.0,4.0,0.0,100.5292728181636,2.0742919717753603,722.9398740759323,1,7742,training
-B-3586,9-nitroanthracene,InChI=1S/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,LSIKFJXEYJIZNB-UHFFFAOYSA-N,[O-][N+](=O)c1c2ccccc2cc3ccccc13,-6.2918,0.0,1,G1,223.231,3.901200000000002,68.10840000000003,17.0,2.0,0.0,3.0,1.0,82.0,3.0,0.0,0.0,3.0,43.14,97.44770790546718,2.606456150492522,680.4562652641642,1,7742,training
-B-3588,2-methylanthracene,"InChI=1S/C15H12/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11/h2-10H,1H3",GYMFBYTZOGMSQJ-UHFFFAOYSA-N,Cc1ccc2cc3ccccc3cc2c1,-6.9555,0.0272499999999999,2,G3,192.261,4.301420000000002,66.19100000000002,15.0,0.0,0.0,0.0,0.0,72.0,3.0,0.0,0.0,3.0,0.0,89.15967429736398,2.474936442179002,635.6567221133737,1,7742,training
-B-3590,"9,10-dimethylanthracene","InChI=1S/C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16/h3-10H,1-2H3",JTGMTYWYUZDRBK-UHFFFAOYSA-N,Cc1c2ccccc2c(C)c3ccccc13,-6.5663,0.0,1,G1,206.288,4.609840000000004,70.92800000000004,16.0,0.0,0.0,0.0,0.0,78.0,3.0,0.0,0.0,3.0,0.0,95.5246164117606,2.6661476433549485,560.9984465766782,1,7742,training
-B-3591,1-methylphenanthrene,"InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3",DOWJXOHBNXRUOD-UHFFFAOYSA-N,Cc1cccc2c1ccc3ccccc23,-5.8541,0.0,1,G1,192.261,4.301420000000003,66.19100000000003,15.0,0.0,0.0,0.0,0.0,72.0,3.0,0.0,0.0,3.0,0.0,89.15967429736399,2.604862793652033,635.6567221133737,1,7742,training
-B-3592,1-methylfluorene,"InChI=1S/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3",GKEUODMJRFDLJY-UHFFFAOYSA-N,Cc1cccc2c1Cc3ccccc23,-5.2184,0.0,1,G1,180.25000000000003,3.566220000000002,59.42100000000004,14.0,0.0,0.0,0.0,0.0,68.0,2.0,0.0,1.0,3.0,0.0,84.21255040082498,2.325073944042764,495.1415389884351,1,7742,training
-B-3593,2-methylphenanthrene,"InChI=1S/C15H12/c1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15/h2-10H,1H3",KANLOADZXMMCQA-UHFFFAOYSA-N,Cc1ccc2c(ccc3ccccc23)c1,-5.8367,0.0,1,G1,192.261,4.301420000000003,66.19100000000003,15.0,0.0,0.0,0.0,0.0,72.0,3.0,0.0,0.0,3.0,0.0,89.15967429736399,2.5458785187157504,635.6567221133736,1,7742,training
-B-3594,ethylanthracene,"InChI=1S/C16H14/c1-2-12-7-8-15-10-13-5-3-4-6-14(13)11-16(15)9-12/h3-11H,2H2,1H3",ZXAGXLDEMUNQSH-UHFFFAOYSA-N,CCc1ccc2cc3ccccc3cc2c1,-6.8863,0.0,1,G1,206.288,4.555400000000003,70.83200000000002,16.0,0.0,0.0,0.0,1.0,78.0,3.0,0.0,0.0,3.0,0.0,95.5246164117606,2.373058986818038,650.3073637557608,1,7742,training
-B-3598,t-butylbenzene,"InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3",YTZKOQUCBOVLHL-UHFFFAOYSA-N,CC(C)(C)c1ccccc1,-3.658,0.0,1,G1,134.22199999999998,2.984100000000001,45.14200000000003,10.0,0.0,0.0,0.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708339,2.9660431785816628,191.0283370413565,1,7742,training
-B-3599,cumene,"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",RWGFKTVRMDUZSP-UHFFFAOYSA-N,CC(C)c1ccccc1,-3.2924,0.0478880173608248,3,G5,120.19499999999996,2.8100000000000014,40.53100000000002,9.0,0.0,0.0,0.0,1.0,48.0,1.0,0.0,0.0,1.0,0.0,56.52622946268678,2.848234050597751,162.65300142116237,1,7742,training
-B-3605,bibenzyl,"InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2",QWUWMCYKGHVNAV-UHFFFAOYSA-N,C(Cc1ccccc1)c2ccccc2,-4.6272,0.0,1,G1,182.266,3.4718000000000018,60.29200000000004,14.0,0.0,0.0,0.0,3.0,70.0,2.0,0.0,0.0,2.0,0.0,85.21838155435421,1.957475895987533,322.26859780947655,1,7742,training
-B-3606,n-propylbenzene,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",ODLMAHJVESYWTB-UHFFFAOYSA-N,CCCc1ccccc1,-3.3622,0.0,1,G1,120.19499999999996,2.639100000000001,40.43700000000001,9.0,0.0,0.0,0.0,2.0,48.0,1.0,0.0,0.0,1.0,0.0,56.52622946268679,2.61489994009295,152.9490957526401,1,7742,training
-B-3607,n-butylbenzene,"InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",OCKPCBLVNKHBMX-UHFFFAOYSA-N,CCCCc1ccccc1,-4.0559,0.0,1,G1,134.22199999999998,3.029200000000001,45.05400000000003,10.0,0.0,0.0,0.0,3.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708339,2.4265223465879537,164.65300142116237,1,7742,training
-B-3613,o-diethylbenzene,"InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3",KVNYFPKFSJIPBJ-UHFFFAOYSA-N,CCc1ccccc1CC,-3.2759,0.0,1,G1,134.22199999999998,2.811400000000001,45.19800000000003,10.0,0.0,0.0,0.0,2.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708339,2.964000093923802,177.94821324529926,1,7742,training
-B-3615,m-diethylbenzene,"InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3",AFZZYIJIWUTJFO-UHFFFAOYSA-N,CCc1cccc(CC)c1,-3.7476,0.0,1,G1,134.22199999999998,2.811400000000001,45.19800000000003,10.0,0.0,0.0,0.0,2.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708338,2.8711457287957725,181.69821324529929,1,7742,training
-B-3616,"1,2,3-trimethylbenzene","InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3",FYGHSUNMUKGBRK-UHFFFAOYSA-N,Cc1cccc(C)c1C,-3.2037,0.0,1,G1,120.195,2.611860000000001,40.65300000000001,9.0,0.0,0.0,0.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,56.52622946268678,3.2478347337367026,191.0283370413565,1,7742,training
-B-3617,ethynyl benzene,"InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H",UEXCJVNBTNXOEH-UHFFFAOYSA-N,C#Cc1ccccc1,-2.3502,0.0,1,G1,102.13599999999998,1.6679000000000002,34.377,8.0,0.0,0.0,0.0,0.0,38.0,1.0,0.0,0.0,1.0,0.0,49.16051274014944,3.049388908161901,191.0283370413565,1,7742,training
-B-3618,pentylbenzene,"InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3",PWATWSYOIIXYMA-UHFFFAOYSA-N,CCCCCc1ccccc1,-4.6434,0.0,1,G1,148.249,3.4193000000000024,49.67100000000004,11.0,0.0,0.0,0.0,4.0,60.0,1.0,0.0,0.0,1.0,0.0,69.25611369148,2.2758012873675093,176.4896154807834,1,7742,training
-B-3619,isobutylbenzene,"InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",KXUHSQYYJYAXGZ-UHFFFAOYSA-N,CC(C)Cc1ccccc1,-4.1235,0.0,1,G1,134.22199999999998,2.8851000000000013,44.98400000000003,10.0,0.0,0.0,0.0,2.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708339,2.5872871851548136,174.4896154807834,1,7742,training
-B-3620,1-ethyl-2-methylbenzene,"InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3",HYFLWBNQFMXCPA-UHFFFAOYSA-N,CCc1ccccc1C,-3.2072,0.0,1,G1,120.19499999999996,2.5574200000000005,40.557000000000016,9.0,0.0,0.0,0.0,1.0,48.0,1.0,0.0,0.0,1.0,0.0,56.52622946268678,3.0065240073265844,188.98472797861996,1,7742,training
-B-3621,p-tolyltoluene,"InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3",RZTDESRVPFKCBH-UHFFFAOYSA-N,Cc1ccc(cc1)c2ccc(C)cc2,-6.0177,0.0,1,G1,182.266,3.970440000000002,61.35200000000003,14.0,0.0,0.0,0.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,85.21838155435421,2.396509039726096,363.2962278379978,1,7742,training
-B-3622,p-ethyltoluene,"InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3",JRLPEMVDPFPYPJ-UHFFFAOYSA-N,CCc1ccc(C)cc1,-3.1026,0.0,1,G1,120.19499999999996,2.5574200000000005,40.557000000000016,9.0,0.0,0.0,0.0,1.0,48.0,1.0,0.0,0.0,1.0,0.0,56.52622946268678,2.881555877646136,171.73472797861993,1,7742,training
-B-3623,pentamethylbenzene,"InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3",BEZDDPMMPIDMGJ-UHFFFAOYSA-N,Cc1cc(C)c(C)c(C)c1C,-3.9807,0.0096499999999999,2,G3,148.249,3.2287000000000017,50.12700000000003,11.0,0.0,0.0,0.0,0.0,60.0,1.0,0.0,0.0,1.0,0.0,69.25611369147998,3.455546483817784,256.3300514214521,1,7742,training
-B-3624,n-hexylbenzene,"InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3",LTEQMZWBSYACLV-UHFFFAOYSA-N,CCCCCCc1ccccc1,-5.2551,0.0225499999999998,2,G3,162.276,3.809400000000003,54.288000000000046,12.0,0.0,0.0,0.0,5.0,66.0,1.0,0.0,0.0,1.0,0.0,75.62105580587661,2.157795777203053,188.45310074746277,1,7742,training
-B-3625,octylbenzene,"InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3",CDKDZKXSXLNROY-UHFFFAOYSA-N,CCCCCCCCc1ccccc1,-6.46,0.0,1,G1,190.33000000000004,4.589600000000004,63.522000000000055,14.0,0.0,0.0,0.0,7.0,78.0,1.0,0.0,0.0,1.0,0.0,88.35094003466985,1.992370638117442,212.7397365016785,1,7742,training
-B-3626,pentachloronitrobenzene,InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,LKPLKUMXSAEKID-UHFFFAOYSA-N,[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-5.8269,0.0,1,G1,295.336,4.8618,58.14640000000001,14.0,2.0,0.0,8.0,1.0,76.0,1.0,0.0,0.0,1.0,43.14,103.60070997640511,3.682463305848331,390.1682702160744,1,7742,training
-B-3631,"2,4,5-trichloronitrobenzene",InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,IBRBMZRLVYKVRF-UHFFFAOYSA-N,[O-][N+](=O)c1cc(Cl)c(Cl)cc1Cl,-3.8866,0.0,1,G1,226.446,3.5550000000000006,48.12640000000001,12.0,2.0,0.0,6.0,1.0,64.0,1.0,0.0,0.0,1.0,43.14,82.99417752264178,3.3258841466405995,339.81023714834686,1,7742,training
-B-3632,2-chlorotoluene,"InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3",IBSQPLPBRSHTTG-UHFFFAOYSA-N,Cc1ccccc1Cl,-2.5295,0.8431978430174413,4,G4,126.586,2.6484200000000007,36.189,8.0,0.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,54.09961146077524,3.134861511345448,160.49662946459569,1,7742,training
-B-3636,"1,4-dibromobenzene",InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H,SWJPEBQEEAHIGZ-UHFFFAOYSA-N,Brc1ccc(Br)cc1,-4.0717,0.0,1,G1,235.906,3.2116000000000007,41.842000000000006,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,65.16649833077969,3.0324555320336755,145.38833891467198,1,7742,training
-B-3637,p-bromotoluene,"InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3",ZBTMRBYMKUEVEU-UHFFFAOYSA-N,Cc1ccc(Br)cc1,-3.1917,0.0,1,G1,171.03700000000003,2.7575200000000013,38.87900000000002,8.0,0.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,57.66389283953493,3.0324555320336755,143.24662946459569,1,7742,training
-B-3638,p-bromochlorobenzene,InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H,NHDODQWIKUYWMW-UHFFFAOYSA-N,Clc1ccc(Br)cc1,-3.6298,0.0,1,G1,191.455,3.102500000000001,39.15200000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,61.60221695202,3.0324555320336755,147.38833891467198,1,7742,training
-B-3641,m-dibromobenzene,InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H,JSRLURSZEMLAFO-UHFFFAOYSA-N,Brc1cccc(Br)c1,-3.5435,0.0,1,G1,235.906,3.2116000000000007,41.842000000000006,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,65.16649833077969,3.077660437970554,166.38833891467198,1,7742,training
-B-3642,m-bromochlorobenzene,InChI=1S/C6H4BrCl/c7-5-2-1-3-6(8)4-5/h1-4H,JRGGUPZKKTVKOV-UHFFFAOYSA-N,Clc1cccc(Br)c1,-3.2102,0.0,1,G1,191.455,3.102500000000001,39.15200000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,61.60221695202,3.077660437970554,168.38833891467198,1,7742,training
-B-3646,"2,3,5,6-tetrachloronitrobenzene",InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H,XQTLDIFVVHJORV-UHFFFAOYSA-N,[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl,-5.0963,0.3368499999999996,2,G3,260.891,4.2084,53.13640000000001,13.0,2.0,0.0,7.0,1.0,70.0,1.0,0.0,0.0,1.0,43.14,93.29744374952344,3.5551420285916264,353.137268020069,1,7742,training
-B-3649,p-fluorobenzyl chloride,"InChI=1S/C7H6ClF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2",IZXWCDITFDNEBY-UHFFFAOYSA-N,Fc1ccc(CCl)cc1,-2.5442,0.0,1,G1,144.57600000000002,2.5645000000000007,35.95700000000001,9.0,0.0,0.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,0.0,58.26514686370148,2.8815558776461354,180.61256853719752,1,7742,training
-B-3652,p-difluorobenzene,InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H,QUGUFLJIAFISSW-UHFFFAOYSA-N,Fc1ccc(F)cc1,-1.9709,0.0,1,G1,114.094,1.9648,26.358,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,45.76247392534943,3.0324555320336755,145.38833891467198,1,7742,training
-B-3654,o-dibromobenzene,InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H,WQONPSCCEXUXTQ-UHFFFAOYSA-N,Brc1ccccc1Br,-3.5,0.0,1,G1,235.906,3.2116000000000007,41.84200000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,65.16649833077969,3.134861511345448,162.63833891467198,1,7742,training
-B-3655,m-bromotoluene,"InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3",WJIFKOVZNJTSGO-UHFFFAOYSA-N,Cc1cccc(Br)c1,-3.523,0.0,1,G1,171.037,2.7575200000000013,38.87900000000001,8.0,0.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,57.66389283953493,3.077660437970554,164.24662946459569,1,7742,training
-B-3658,m-chlorofluorobenzene,InChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H,VZHJIJZEOCBKRA-UHFFFAOYSA-N,Fc1cccc(Cl)c1,-2.3457,0.0,1,G1,130.549,2.4791000000000007,31.41,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,51.90020474930487,3.077660437970554,168.38833891467198,1,7742,training
-B-3659,"1,2,3,4-tetrachlorobenzene",InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,GBDZXPJXOMHESU-UHFFFAOYSA-N,Clc1ccc(Cl)c(Cl)c1Cl,-4.5619,0.1882236317669903,3,G5,215.894,4.3002,46.482000000000006,10.0,0.0,0.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,78.64446802702365,3.3421538077705124,229.16988337222983,1,7742,training
-B-3661,"2,3,4,5-tetrachloronitrobenzene",InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H,MTBYTWZDRVOMBR-UHFFFAOYSA-N,[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1Cl,-4.5531,0.0,1,G1,260.891,4.2084,53.13640000000001,13.0,2.0,0.0,7.0,1.0,70.0,1.0,0.0,0.0,1.0,43.14,93.29744374952344,3.497381360537993,379.387268020069,1,7742,training
-B-3662,m-bromofluorobenzene,InChI=1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H,QDFKKJYEIFBEFC-UHFFFAOYSA-N,Fc1cccc(Br)c1,-2.6656,0.0,1,G1,175.0,2.5882000000000005,34.1,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,55.46448612806456,3.077660437970554,168.38833891467198,1,7742,training
-B-3663,"2,3,4-trichloronitrobenzene",InChI=1S/C6H2Cl3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H,BGKIECJVXXHLDP-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(Cl)c(Cl)c1Cl,-3.94,0.0,1,G1,226.446,3.5550000000000006,48.12640000000001,12.0,2.0,0.0,6.0,1.0,64.0,1.0,0.0,0.0,1.0,43.14,82.99417752264176,3.361225110466304,339.81023714834686,1,7742,training
-B-3664,"2,4,6-trichloronitrobenzene",InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H,AEBJDOTVYMITIA-UHFFFAOYSA-N,[O-][N+](=O)c1c(Cl)cc(Cl)cc1Cl,-4.5591,0.0,1,G1,226.446,3.5550000000000006,48.12640000000001,12.0,2.0,0.0,6.0,1.0,64.0,1.0,0.0,0.0,1.0,43.14,82.99417752264178,3.3798143363005275,316.56023714834686,1,7742,training
-B-3674,"n,n-diethylaniline","InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",GGSUCNLOZRCGPQ-UHFFFAOYSA-N,CCN(CC)c1ccccc1,-3.0278,0.0,1,G1,149.237,2.532800000000001,50.00300000000004,11.0,1.0,0.0,1.0,3.0,60.0,1.0,0.0,0.0,1.0,3.24,68.65100524728678,2.738498942719904,189.2875676035994,1,7742,training
-B-3677,n-methylaniline,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",AFBPFSWMIHJQDM-UHFFFAOYSA-N,CNc1ccccc1,-1.2803,0.0,1,G1,107.15599999999998,1.7283,35.98870000000001,8.0,1.0,1.0,1.0,1.0,42.0,1.0,0.0,0.0,1.0,12.03,49.34620741750161,2.8320858350070908,145.73281445033504,1,7742,training
-B-3683,diphenylamine,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",DMBHHRLKUKUOEG-UHFFFAOYSA-N,N(c1ccccc1)c2ccccc2,-3.5042,0.4106099753355522,5,G5,169.227,3.430200000000002,56.16670000000003,13.0,1.0,1.0,1.0,2.0,64.0,2.0,0.0,0.0,2.0,12.03,78.03835950916904,2.1614757505786617,315.89864866417315,1,7742,training
-B-3684,p-anisaldehyde,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",ZRSNZINYAWTAHE-UHFFFAOYSA-N,COc1ccc(C=O)cc1,-1.5016,0.1590223124194438,3,G5,136.14999999999998,1.5076999999999998,38.38150000000001,10.0,2.0,0.0,2.0,2.0,52.0,1.0,0.0,0.0,1.0,26.3,59.43635467784082,2.895351845489354,213.20412994838864,1,7742,training
-B-3686,"3,5-dichloroaniline","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",UQRLKWGPEVNVHT-UHFFFAOYSA-N,Nc1cc(Cl)cc(Cl)c1,-2.3153,0.0,1,G1,162.019,2.575600000000001,40.87440000000001,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,63.37782627027303,3.165670309917317,171.82006515716174,1,7742,training
-B-3688,pentachlorophenol,InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,IZUPBVBPLAPZRR-UHFFFAOYSA-N,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-4.2793,0.2165104513771923,3,G5,266.338,4.6592,53.15680000000001,12.0,1.0,1.0,6.0,0.0,66.0,1.0,0.0,0.0,1.0,20.23,93.74196800610132,3.603567451474548,230.2032247724076,1,7742,training
-B-3690,o-ethylphenol,"InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",IXQGCWUGDFDQMF-UHFFFAOYSA-N,CCc1ccccc1O,-1.3594,0.0,1,G1,122.16699999999996,1.9546,37.48480000000001,9.0,1.0,1.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,3.0065240073265844,193.51405299160075,1,7742,training
-B-3691,2-methoxyphenol,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",LHGVFZTZFXWLCP-UHFFFAOYSA-N,COc1ccccc1O,-0.8221,0.5602914860635766,3,G4,124.13899999999995,1.4008,34.6588,9.0,2.0,1.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,29.46,53.70412421559647,3.0065240073265844,195.86256853719752,1,7742,training
-B-3693,"2,6-dimethoxyphenol","InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3",KLIDCXVFHGNTTM-UHFFFAOYSA-N,COc1cccc(OC)c1O,-0.9525,0.0,1,G1,154.165,1.4093999999999998,41.21080000000002,11.0,3.0,1.0,3.0,2.0,60.0,1.0,0.0,0.0,1.0,38.69,65.18261155949995,3.0951982523071,222.84252842272392,1,7742,training
-B-3694,p-phenylphenol,"InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H",YXVFYQXJAXKLAK-UHFFFAOYSA-N,Oc1ccc(cc1)c2ccccc2,-3.4812,0.0,1,G1,170.211,3.059200000000001,53.54280000000003,13.0,1.0,1.0,1.0,1.0,64.0,2.0,0.0,0.0,2.0,20.23,77.28273107775702,2.4238559727704247,375.62904776215686,1,7742,training
-B-3699,"2,4,5-trichlorophenol","InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H",LHJGJYXLEPZJPM-UHFFFAOYSA-N,Oc1cc(Cl)c(Cl)cc1Cl,-2.2163,0.0,1,G1,197.448,3.3524000000000003,43.13680000000001,10.0,1.0,1.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,73.135435552338,3.2824629074535228,209.1649958700664,1,7742,training
-B-3701,"2,4-dimethylphenol","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",KUFFULVDNCHOFZ-UHFFFAOYSA-N,Cc1ccc(O)c(C)c1,-1.1909999999999998,0.0240174828999999,2,G3,122.167,2.00904,37.5808,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,3.171678030440916,215.80766205433727,1,7742,training
-B-3702,p-bromophenol,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",GZFGOTFRPZRKDS-UHFFFAOYSA-N,Oc1ccc(Br)cc1,-1.092,0.046,2,G3,173.009,2.1547,35.80680000000001,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,20.23,56.09318447733433,3.0324555320336755,147.38833891467198,1,7742,training
-B-3711,p-methoxyphenol,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",NWVVVBRKAWDGAB-UHFFFAOYSA-N,COc1ccc(O)cc1,-0.4919,0.08905,2,G3,124.13899999999995,1.4008,34.6588,9.0,2.0,1.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,29.46,53.70412421559647,2.881555877646136,178.61256853719752,1,7742,training
-B-3712,"2,4,6-trimethylphenol","InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3",BPRYUXCVCCNUFE-UHFFFAOYSA-N,Cc1cc(C)c(O)c(C)c1,-2.055,0.0,1,G1,136.194,2.3174600000000005,42.31780000000002,10.0,1.0,1.0,1.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,61.3204632148828,3.310532874722407,227.900333363576,1,7742,training
-B-3713,"2,3-dichlorophenol","InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H",UMPSXRYVXUPCOS-UHFFFAOYSA-N,Oc1cccc(Cl)c1Cl,-1.6559,0.1779499999999999,2,G3,163.003,2.699,38.12680000000001,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,62.83216932545633,3.2478347337367026,202.0478870500104,1,7742,training
-B-3716,m-bromophenol,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",MNOJRWOWILAHAV-UHFFFAOYSA-N,Oc1cccc(Br)c1,-0.8764,0.0,1,G1,173.009,2.1547,35.80680000000001,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,20.23,56.09318447733433,3.077660437970554,168.38833891467198,1,7742,training
-B-3717,"3,5-dichlorophenol","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",VPOMSPZBQMDLTM-UHFFFAOYSA-N,Oc1cc(Cl)cc(Cl)c1,-1.5590000000000002,0.1095,2,G3,163.003,2.699,38.12680000000001,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,62.83216932545633,3.165670309917317,171.82006515716174,1,7742,training
-B-3718,"2,4-dibromophenol","InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",FAXWFCTVSHEODL-UHFFFAOYSA-N,Oc1ccc(Br)cc1Br,-2.1225,0.0212499999999999,2,G3,251.905,2.9172,43.506800000000005,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,69.9607320829757,3.171678030440915,222.29788705001036,1,7742,training
-B-3721,benzilic acid,"InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)",UKXSKSHDVLQNKG-UHFFFAOYSA-N,OC(=O)C(O)(c1ccccc1)c2ccccc2,-2.2092,0.0,1,G1,228.247,2.0071000000000003,63.51860000000004,17.0,2.0,2.0,3.0,3.0,86.0,2.0,0.0,0.0,2.0,57.53,98.96837115879002,2.594265293333969,466.0052359816527,1,7742,training
-B-3723,chloroacetic acid,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",FOCAUTSVDIKZOP-UHFFFAOYSA-N,OC(=O)CCl,0.9277,2.28778486859889,4,G4,94.497,0.3098,18.3558,5.0,1.0,1.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,37.3,34.36321522134761,2.847378923087672,42.91260938324327,1,7742,training
-B-3724,isobutyricacid,"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",KQNPFQTWMSNSAP-UHFFFAOYSA-N,CC(C)C(O)=O,0.2777,0.28414149515,2,G3,88.10599999999998,0.727,22.473799999999997,6.0,1.0,1.0,2.0,1.0,36.0,0.0,0.0,0.0,0.0,37.3,36.78983322325914,3.2575861612334887,56.568425030288566,1,7742,training
-B-3726,a-bromobutyric acid,"InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)",YAQLSKVCTLCIIE-UHFFFAOYSA-N,CCC(Br)C(O)=O,-0.3776,0.0,1,G1,167.00199999999998,1.2445000000000002,30.64179999999999,7.0,1.0,1.0,3.0,2.0,42.0,0.0,0.0,0.0,0.0,37.3,50.65738082890051,3.34341705895396,72.09004635215048,1,7742,training
-B-3727,naphthaleneacetic acid,"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",PRPINYUDVPFIRX-UHFFFAOYSA-N,OC(=O)Cc1cccc2ccccc12,-2.6468,0.0,1,G1,186.21,2.4669000000000008,55.287800000000026,14.0,1.0,1.0,2.0,2.0,70.0,2.0,0.0,0.0,2.0,37.3,81.79870773226516,2.58753091711869,469.2103531933549,1,7742,training
-B-3728,indole-3-acetic acid,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",SEOVTRFCIGRIMH-UHFFFAOYSA-N,OC(=O)Cc1c[nH]c2ccccc12,-2.0674,0.0137,2,G3,175.187,1.795,49.638500000000015,13.0,1.0,2.0,3.0,2.0,66.0,2.0,0.0,0.0,2.0,53.09,75.00786815327946,2.5139618271787234,444.8764011192855,1,7742,training
-B-3729,2-ethylbutyric acid,"InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",OXQGTIUCKGYOAA-UHFFFAOYSA-N,CCC(CC)C(O)=O,-0.8098,0.0,1,G1,116.15999999999998,1.5072,31.70779999999998,8.0,1.0,1.0,2.0,3.0,48.0,0.0,0.0,0.0,0.0,37.3,49.51971745205236,3.5208600674451374,74.59772060569361,1,7742,training
-B-3731,2-methyl-4-chlorophenoxyacetic acid,"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",WHKUVVPPKQRRBV-UHFFFAOYSA-N,Cc1cc(Cl)ccc1OCC(O)=O,-2.503,0.1365,2,G3,200.621,2.11182,49.31980000000002,13.0,2.0,1.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,80.89879677131513,2.719441518462691,322.6358947688086,1,7742,training
-B-3737,pimelic acid,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",WLJVNTCWHIRURA-UHFFFAOYSA-N,OC(=O)CCCCCC(O)=O,-0.5056,0.0,1,G1,160.169,1.1061,38.3566,11.0,2.0,2.0,4.0,6.0,64.0,0.0,0.0,0.0,0.0,74.6,64.84041541868875,3.0256083367235656,125.3759999531186,1,7742,training
-B-3739,undecanoic acid,"InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)",ZDPHROOEEOARMN-UHFFFAOYSA-N,CCCCCCCCCCC(O)=O,-3.5525,0.1262500000000002,2,G3,186.295,3.6018000000000017,54.86280000000004,13.0,1.0,1.0,2.0,9.0,78.0,0.0,0.0,0.0,0.0,37.3,81.34442802403544,2.8729187591669154,121.2586863990795,1,7742,training
-B-3742,phenoxyacetic acid,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",LCPDWSOZIOUXRV-UHFFFAOYSA-N,OC(=O)COc1ccccc1,-1.1031,0.07155,2,G3,152.149,1.15,39.57280000000002,11.0,2.0,1.0,3.0,3.0,58.0,1.0,0.0,0.0,1.0,46.53,64.23058843003683,2.453018743531937,230.35230342705083,1,7742,training
-B-3743,p-chlorophenoxyacetic acid,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",SODPIMGUZLOIPE-UHFFFAOYSA-N,OC(=O)COc1ccc(Cl)cc1,-2.29,0.0249999999999999,2,G3,186.594,1.8034,44.58280000000002,12.0,2.0,1.0,4.0,3.0,64.0,1.0,0.0,0.0,1.0,46.53,74.5338546569185,2.529889074289453,268.1363912728923,1,7742,training
-B-3745,trans-cinnamic acid,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",WBYWAXJHAXSJNI-VOTSOKGWSA-N,OC(=O)\C=C\c1ccccc1,-2.4335,0.0597868621763083,3,G5,148.161,1.7844,43.11180000000002,11.0,1.0,1.0,2.0,2.0,56.0,1.0,0.0,0.0,1.0,37.3,64.79238228274231,2.7217735540687813,262.1510390605948,1,7742,training
-B-3747,2-ethylhexanoic acid,"InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",OBETXYAYXDNJHR-UHFFFAOYSA-N,CCCCC(CC)C(O)=O,-1.858,0.0774396935999999,2,G3,144.21399999999997,2.2874,40.9418,10.0,1.0,1.0,2.0,5.0,60.0,0.0,0.0,0.0,0.0,37.3,62.249601680845565,3.500355906453629,99.43071362054202,1,7742,training
-B-3750,tetradecanoic acid,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",TUNFSRHWOTWDNC-UHFFFAOYSA-N,CCCCCCCCCCCCCC(O)=O,-5.3293,0.0,1,G1,228.37599999999995,4.772100000000004,68.71380000000006,16.0,1.0,1.0,2.0,12.0,96.0,0.0,0.0,0.0,0.0,37.3,100.43925436722527,2.904707557588277,154.8143311431168,1,7742,training
-B-3751,"3,4-dichlorophenoxyacetic acid","InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)",SNYRXHULAWEECU-UHFFFAOYSA-N,OC(=O)COc1ccc(Cl)c(Cl)c1,-2.6846,0.0,1,G1,221.039,2.4568000000000003,49.59280000000002,13.0,2.0,1.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,84.83712088380018,2.6819734486308224,325.1652197817895,1,7742,training
-B-3752,o-chlorophenoxyacetic acid,"InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",OPQYFNRLWBWCST-UHFFFAOYSA-N,OC(=O)COc1ccccc1Cl,-2.1637,0.0,1,G1,186.594,1.8034,44.58280000000002,12.0,2.0,1.0,4.0,3.0,64.0,1.0,0.0,0.0,1.0,46.53,74.53385465691849,2.6285070021470927,285.3863912728923,1,7742,training
-B-3754,"cinnamic acid, p-methoxy-","InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+",AFDXODALSZRGIH-QPJJXVBHSA-N,COc1ccc(\C=C\C(O)=O)cc1,-2.3984,0.22055,2,G3,178.18699999999998,1.793,49.663800000000016,13.0,2.0,1.0,3.0,3.0,68.0,1.0,0.0,0.0,1.0,46.53,76.27086962664579,2.7469405523531787,311.4466725353074,1,7742,training
-B-3757,"3,5-dichlorobenzoic acid","InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)",CXKCZFDUOYMOOP-UHFFFAOYSA-N,OC(=O)c1cc(Cl)cc(Cl)c1,-3.1137,0.0,1,G1,191.013,2.6916,43.42130000000001,11.0,1.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,37.3,73.3586335398967,3.1860125339283023,276.2420897763861,1,7742,training
-B-3758,"3,4-dichlorobenzoic acid","InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)",VPHHJAOJUJHJKD-UHFFFAOYSA-N,OC(=O)c1ccc(Cl)c(Cl)c1,-3.495,0.0224999999999999,2,G3,191.013,2.6916,43.42130000000001,11.0,1.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,37.3,73.3586335398967,3.1515496683060507,296.492089776386,1,7742,training
-B-3762,1-napthoic acid,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",LNETULKMXZVUST-UHFFFAOYSA-N,OC(=O)c1cccc2ccccc12,-3.3015,0.0,1,G1,172.183,2.538000000000001,50.90730000000001,13.0,1.0,1.0,2.0,1.0,64.0,2.0,0.0,0.0,2.0,37.3,75.43376561786854,2.83097565836767,455.10186173235,1,7742,training
-B-3763,thiophene-3-carboxylic acid,"InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)",YNVOMSDITJMNET-UHFFFAOYSA-N,OC(=O)c1cscc1,-1.4743,0.0,1,G1,128.152,1.4463,31.2783,8.0,2.0,1.0,3.0,1.0,42.0,1.0,0.0,0.0,1.0,37.3,50.39246435654484,2.9283752374267684,178.3185566594942,1,7742,training
-B-3764,2-furoic acid,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",SMNDYUVBFMFKNZ-UHFFFAOYSA-N,OC(=O)c1occc1,-0.4802,0.4519589130044182,3,G5,112.08399999999996,0.9778,25.6673,8.0,2.0,1.0,3.0,1.0,42.0,1.0,0.0,0.0,1.0,50.44,45.54643035021018,2.9283752374267684,175.56366915733074,1,7742,training
-B-3765,2-iodobenzoic acid,"InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",CJNZAXGUTKBIHP-UHFFFAOYSA-N,OC(=O)c1ccccc1I,-2.7308,0.1553999999999999,2,G3,248.01899999999995,1.9894,46.11830000000001,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,72.01393920717697,3.1529414466808685,257.53794892648057,1,7742,training
-B-3766,2-naphthoic acid,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",UOBYKYZJUGYBDK-UHFFFAOYSA-N,OC(=O)c1ccc2ccccc2c1,-3.5639,0.1830500000000001,2,G3,172.183,2.5380000000000003,50.90730000000002,13.0,1.0,1.0,2.0,1.0,64.0,2.0,0.0,0.0,2.0,37.3,75.43376561786856,2.6860346638769905,460.35186173235,1,7742,training
-B-3768,m-toluic acid,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",GPSDUZXPYCFOSQ-UHFFFAOYSA-N,Cc1cccc(c1)C(O)=O,-2.1428,0.0336,2,G3,136.14999999999998,1.69322,38.13830000000001,10.0,1.0,1.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,59.11704320052995,3.069899265759275,253.1894333808838,1,7742,training
-B-3771,p-methoxybenzoic acid,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",ZEYHEAKUIGZSGI-UHFFFAOYSA-N,COc1ccc(cc1)C(O)=O,-2.458,0.2159999999999999,2,G3,152.14899999999997,1.3934,39.953300000000006,11.0,2.0,1.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,46.53,64.23058843003683,2.9138015626758045,250.54461008172763,1,7742,training
-B-3772,o-toluic acid,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",ZWLPBLYKEWSWPD-UHFFFAOYSA-N,Cc1ccccc1C(O)=O,-2.0621,0.05895,2,G3,136.14999999999998,1.69322,38.13830000000001,10.0,1.0,1.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,59.11704320052995,3.1529414466808685,253.1894333808838,1,7742,training
-B-3776,m-fluorobenzoic acid,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",MXNBDFWNYRNIBH-UHFFFAOYSA-N,OC(=O)c1cccc(F)c1,-1.9704,0.0,1,G1,140.113,1.5239,33.359300000000005,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,56.91763648905958,3.069899265759275,257.53794892648057,1,7742,training
-B-3777,p-fluorobenzoic acid,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",BBYDXOIZLAWGSL-UHFFFAOYSA-N,OC(=O)c1ccc(F)cc1,-2.0673,0.0,1,G1,140.113,1.5239,33.359300000000005,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,56.91763648905958,3.003400684579818,240.28794892648057,1,7742,training
-B-3778,m-chlorobenzoic acid,"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",LULAYUGMBFYYEX-UHFFFAOYSA-N,OC(=O)c1cccc(Cl)c1,-2.5415,0.0242499999999998,2,G3,156.56799999999998,2.0382,38.41130000000001,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,63.05536731301502,3.069899265759275,257.53794892648057,1,7742,training
-B-3779,cumic acid,"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",CKMXAIVXVKGGFM-UHFFFAOYSA-N,CC(C)c1ccc(cc1)C(O)=O,-3.0364,0.0,1,G1,164.20399999999995,2.5082000000000004,47.490300000000026,12.0,1.0,1.0,2.0,2.0,64.0,1.0,0.0,0.0,1.0,37.3,71.84692742932317,2.92914559954076,272.3949829877227,1,7742,training
-B-3782,m-bromobenzoic acid,"InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",VOIZNVUXCQLQHS-UHFFFAOYSA-N,OC(=O)c1cccc(Br)c1,-2.699,0.0855000000000001,2,G3,201.019,2.1473000000000004,41.10130000000001,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,66.61964869177471,3.069899265759275,257.53794892648057,1,7742,training
-B-3783,p-bromobenzoic acid,"InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",TUXYZHVUPGXXQG-UHFFFAOYSA-N,OC(=O)c1ccc(Br)cc1,-3.5251,0.1624499999999999,2,G3,201.019,2.1473000000000004,41.10130000000001,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,66.61964869177471,3.003400684579818,240.28794892648057,1,7742,training
-B-3784,3-iodobenzoic acid,"InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",KVBWBCRPWVKFQT-UHFFFAOYSA-N,OC(=O)c1cccc(I)c1,-3.2706,0.1447,2,G3,248.019,1.9894,46.118300000000005,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,72.01393920717699,3.069899265759275,257.53794892648057,1,7742,training
-B-3785,4-iodobenzoic acid,"InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",GHICCUXQJBDNRN-UHFFFAOYSA-N,OC(=O)c1ccc(I)cc1,-3.9631,0.03845,2,G3,248.019,1.9894,46.11830000000001,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,72.01393920717699,3.003400684579818,240.28794892648057,1,7742,training
-B-3789,"2,2-dimethyl-1-propanol","InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3",KPSSIOMAKSHJJG-UHFFFAOYSA-N,CC(C)(C)CO,-0.4012,0.0,1,G1,88.14999999999999,1.0248,26.54079999999999,6.0,1.0,1.0,1.0,0.0,38.0,0.0,0.0,0.0,0.0,20.23,38.99325323761199,3.1684898726705697,33.69332843436965,1,7742,training
-B-3792,2-butanol,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",BTANRVKWQNVYAZ-UHFFFAOYSA-N,CCC(C)O,0.3877,0.0922784746026937,4,G5,74.12299999999999,0.7771999999999999,21.971799999999995,5.0,1.0,1.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,20.23,32.62831112321538,2.5395388613593908,17.609640474436812,1,7742,training
-B-3793,benzhydrol,"InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H",QILSFLSDHQAZET-UHFFFAOYSA-N,OC(c1ccccc1)c2ccccc2,-2.5494,0.0102999999999999,2,G3,184.238,2.768300000000001,56.945800000000034,14.0,1.0,1.0,1.0,2.0,70.0,2.0,0.0,0.0,2.0,20.23,83.64767319215363,2.2962461305928525,340.99502151011234,1,7742,training
-B-3794,benzyl alcohol,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",WVDDGKGOMKODPV-UHFFFAOYSA-N,OCc1ccccc1,-0.4319,0.0159499999999999,2,G3,108.13999999999996,1.1789,32.364799999999995,8.0,1.0,1.0,1.0,1.0,42.0,1.0,0.0,0.0,1.0,20.23,48.59057898608958,2.8320858350070908,145.73281445033504,1,7742,training
-B-3795,cyclohexanol,"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",HPXRVTGHNJAIIH-UHFFFAOYSA-N,OC1CCCCC1,-0.3774,0.0819092516642677,3,G5,100.161,1.3114,29.091799999999985,7.0,1.0,1.0,1.0,0.0,42.0,0.0,1.0,1.0,1.0,20.23,44.35236419847938,2.1229179499593664,46.14170945007629,1,7742,training
-B-3797,1-heptanol,"InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3",BBMCTIGTTCKYKF-UHFFFAOYSA-N,CCCCCCCO,-1.8425,0.018315396935134,3,G5,116.204,1.9491,35.84479999999999,8.0,1.0,1.0,1.0,5.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,2.53006045688352,29.368065554250645,1,7742,training
-B-3801,3-phenylpropanol,"InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2",VAJVDSVGBWFCLW-UHFFFAOYSA-N,OCCCc1ccccc1,-1.3798,0.06884047255,2,G3,136.194,1.6115,41.848800000000026,10.0,1.0,1.0,1.0,3.0,54.0,1.0,0.0,0.0,1.0,20.23,61.3204632148828,2.4265223465879537,169.34295735705518,1,7742,training
-B-3804,2-octanol,"InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3",SJWFXCIHNDVPSH-UHFFFAOYSA-N,CCCCCCC(C)O,-2.0655,0.0397823053956837,5,G5,130.231,2.337600000000001,40.439800000000005,9.0,1.0,1.0,1.0,5.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,2.746690906857495,50.52932501298081,1,7742,training
-B-3808,2-heptanol,"InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3",CETWDUZRCINIHU-UHFFFAOYSA-N,CCCCCC(C)O,-1.5507,0.0,1,G1,116.20399999999998,1.9475,35.822799999999994,8.0,1.0,1.0,1.0,4.0,50.0,0.0,0.0,0.0,0.0,20.23,51.7231374664052,2.7158427612932585,41.65148445440323,1,7742,training
-B-3809,3-pentanol,"InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3",AQIXEPGDORPWBJ-UHFFFAOYSA-N,CCC(O)CC,-0.2334,0.0,1,G1,88.15,1.1673,26.58879999999999,6.0,1.0,1.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,20.23,38.99325323761199,2.7541847860376616,23.11941547876375,1,7742,training
-B-3810,p-methyl benzyl alcohol,"InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3",KMTDMTZBNYGUNX-UHFFFAOYSA-N,Cc1ccc(CO)cc1,-1.1999,0.0,1,G1,122.167,1.48732,37.1018,9.0,1.0,1.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,2.8815558776461354,176.26405299160075,1,7742,training
-B-3811,4-heptanol,"InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3",YVBCULSIZWMTFY-UHFFFAOYSA-N,CCCC(O)CCC,-1.3931,0.0,1,G1,116.204,1.9475,35.822799999999994,8.0,1.0,1.0,1.0,4.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,2.919612641438553,37.65148445440323,1,7742,training
-B-3812,3-heptanol,"InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3",RZKSECIXORKHQS-UHFFFAOYSA-N,CCCCC(O)CC,-1.4631,0.0,1,G1,116.20399999999998,1.9475,35.822799999999994,8.0,1.0,1.0,1.0,4.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,2.862065598305084,43.65148445440322,1,7742,training
-B-3813,4-methylcyclohexanol,"InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3",MQWCXKGKQLNYQG-UHFFFAOYSA-N,CC1CCC(O)CC1,-0.8815,0.0,1,G1,114.188,1.5574,33.63879999999999,8.0,1.0,1.0,1.0,0.0,48.0,0.0,1.0,1.0,1.0,20.23,50.71730631287598,2.1923771580194718,52.787077443344025,1,7742,training
-B-3815,3-hexanol,"InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3",ZOCHHNOQQHDWHG-UHFFFAOYSA-N,CCCC(O)CC,-0.8025,0.0,1,G1,102.177,1.5574,31.205799999999986,7.0,1.0,1.0,1.0,3.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,2.831819966070785,35.161259458730164,1,7742,training
-B-3816,2-hexanol,"InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3",QNVRIHYSUZMSGM-UHFFFAOYSA-N,CCCCC(C)O,-0.8726,0.0086999999999999,2,G3,102.17699999999998,1.5574,31.205799999999986,7.0,1.0,1.0,1.0,3.0,44.0,0.0,0.0,0.0,0.0,20.23,45.3581953520086,2.678257743164726,33.16125945873016,1,7742,training
-B-3818,"2,6-dichlorobenzyl alcohol","InChI=1S/C7H6Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2",WKKHCCZLKYKUDN-UHFFFAOYSA-N,OCc1c(Cl)cccc1Cl,-2.1019,0.0,1,G1,177.03,2.4857000000000005,42.38480000000002,10.0,1.0,1.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,20.23,69.19711143985293,3.1694511920127173,214.79775799182195,1,7742,training
-B-3828,bromoethane,"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",RDHPKYGYEGBMSE-UHFFFAOYSA-N,CCBr,-1.086,0.0,1,G1,108.966,1.4012,19.468,3.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,28.971740747867518,1.6329931618554523,2.754887502163468,1,7742,training
-B-3831,iodoethane,"InChI=1S/C2H5I/c1-2-3/h2H2,1H3",HVTICUPFWKNHNG-UHFFFAOYSA-N,CCI,-1.6009,0.0,1,G1,155.966,1.4413,24.560999999999996,3.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,34.36603126326979,1.6329931618554523,2.754887502163468,1,7742,training
-B-3833,methylene iodide,InChI=1S/CH2I2/c2-1-3/h1H2,NZZFYRREKKOMAT-UHFFFAOYSA-N,ICI,-2.3345,0.0,1,G1,267.835,1.8139,32.907,3.0,0.0,0.0,2.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,47.262927269916815,1.6329931618554523,2.754887502163468,1,7742,training
-B-3834,2-chloropropane,"InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3",ULYZAYCEDJDHCC-UHFFFAOYSA-N,CC(C)Cl,-1.4037,0.0,1,G1,78.542,1.6336,20.988999999999997,4.0,0.0,0.0,1.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,31.77240148350444,2.3237900077244498,8.0,1,7742,training
-B-3835,"1,1-dichloroethane","InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3",SCYULBFZEHDVBN-UHFFFAOYSA-N,CC(Cl)Cl,-1.2913,0.0,1,G1,98.96,1.81,21.167999999999992,4.0,0.0,0.0,2.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,35.71072559598951,2.3237900077244498,8.75488750216347,1,7742,training
-B-3837,dichlorofluoromethane,InChI=1S/CHCl2F/c2-1(3)4/h1H,UMNKXPULIDJLSU-UHFFFAOYSA-N,FC(Cl)Cl,-0.7383,0.0,1,G1,102.923,1.7171,16.602,4.0,0.0,0.0,3.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,33.511318884519135,2.3237900077244498,10.75488750216347,1,7742,training
-B-3839,trifluoromethane,InChI=1S/CHF3/c2-1(3)4/h1H,XPDWGBQVDMORPB-UHFFFAOYSA-N,FC(F)F,-1.2334,0.3442673343,2,G3,70.013,1.1785,7.112,4.0,0.0,0.0,3.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,21.23585723660825,2.3237900077244498,8.0,1,7742,training
-B-3840,trichlorofluoromethane,"InChI=1S/CCl3F/c2-1(3,4)5",CYRMSUTZVYGINF-UHFFFAOYSA-N,FC(Cl)(Cl)Cl,-2.0965,0.0,1,G1,137.368,2.2836,21.398,5.0,0.0,0.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,43.8145851114008,3.0237157840738176,22.36452797660028,1,7742,training
-B-3841,pentachloroethane,"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H",BNIXVQGCZULYKV-UHFFFAOYSA-N,ClC(Cl)C(Cl)(Cl)Cl,-2.6248,0.0123999999999999,2,G3,202.295,3.1603000000000003,35.784000000000006,7.0,0.0,0.0,5.0,0.0,44.0,0.0,0.0,0.0,0.0,0.0,66.62052427663451,3.541196965079901,51.5907190016011,1,7742,training
-B-3842,"1,1,2-trichlorotrifluoroethane","InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8",AJDIZQLSFPQPEY-UHFFFAOYSA-N,FC(F)(Cl)C(F)(Cl)Cl,-3.0423,0.0,1,G1,187.37500000000003,2.9189,26.345,8.0,0.0,0.0,6.0,1.0,50.0,0.0,0.0,0.0,0.0,0.0,58.51059803164988,4.020391543176799,67.50977500432694,1,7742,training
-B-3845,"1,1,2,2-tetrachloroethane",InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,QPFMBZIOSGYJDE-UHFFFAOYSA-N,ClC(Cl)C(Cl)Cl,-1.7536,0.0068,2,G3,167.85,2.5938,30.988,6.0,0.0,0.0,4.0,1.0,38.0,0.0,0.0,0.0,0.0,0.0,56.31725804975285,2.993497243478473,26.52932501298081,1,7742,training
-B-3853,1-bromopentane,"InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3",YZWKKMVJZFACSU-UHFFFAOYSA-N,CCCCCBr,-3.0753,0.0,1,G1,151.047,2.571500000000001,33.31899999999999,6.0,0.0,0.0,1.0,3.0,38.0,0.0,0.0,0.0,0.0,0.0,48.066567091057344,2.3390923149762908,15.900134529890124,1,7742,training
-B-3854,1-bromohexane,"InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3",MNDIARAMWBIKFW-UHFFFAOYSA-N,CCCCCCBr,-3.8078,0.0,1,G1,165.074,2.9616000000000016,37.936,7.0,0.0,0.0,1.0,4.0,44.0,0.0,0.0,0.0,0.0,0.0,54.43150920545395,2.447472887876344,23.36099039894992,1,7742,training
-B-3855,"1,3-dichloropropane",InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2,YHRUOJUYPBUZOS-UHFFFAOYSA-N,ClCCCCl,-1.6137,0.0,1,G1,112.987,1.8541,26.05699999999999,5.0,0.0,0.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,0.0,42.07566771038611,2.19060968716425,12.36452797660028,1,7742,training
-B-3860,1-bromoheptane,"InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3",LSXKDWGTSHCFPP-UHFFFAOYSA-N,CCCCCCCBr,-4.431,0.0,1,G1,179.101,3.351700000000002,42.55300000000001,8.0,0.0,0.0,1.0,5.0,50.0,0.0,0.0,0.0,0.0,0.0,60.79645131985056,2.53006045688352,29.368065554250645,1,7742,training
-B-3861,1-chloroheptane,"InChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3",DZMDPHNGKBEVRE-UHFFFAOYSA-N,CCCCCCCCl,-3.9957,0.0,1,G1,134.65,3.1956000000000016,39.479000000000006,8.0,0.0,0.0,1.0,5.0,50.0,0.0,0.0,0.0,0.0,0.0,57.23216994109087,2.53006045688352,29.368065554250645,1,7742,training
-B-3862,1-iodoheptane,"InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3",LMHCYRULPLGEEZ-UHFFFAOYSA-N,CCCCCCCI,-4.8102,0.0,1,G1,226.101,3.3918000000000026,47.64600000000003,8.0,0.0,0.0,1.0,5.0,50.0,0.0,0.0,0.0,0.0,0.0,66.19074183525284,2.53006045688352,29.368065554250645,1,7742,training
-B-3865,fufural,InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,HYBBIBNJHNGZAN-UHFFFAOYSA-N,O=Cc1occc1,-0.0962,0.0,1,G1,96.08499999999998,1.0921,24.095499999999998,7.0,2.0,0.0,2.0,1.0,36.0,1.0,0.0,0.0,1.0,30.21,40.75219659801417,2.962094525806721,141.1235805057187,1,7742,training
-B-3870,piperonal,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",SATCULPHIDQDRE-UHFFFAOYSA-N,O=Cc1ccc2OCOc2c1,-1.6324,0.1989740635999999,2,G3,150.13299999999998,1.2278,37.95250000000001,11.0,3.0,0.0,3.0,1.0,56.0,1.0,0.0,1.0,2.0,35.53,63.54406875381847,2.483389643538051,293.3886867286258,1,7742,training
-B-3873,o-nitrobenzaldehyde,InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,CMWKITSNTDAEDT-UHFFFAOYSA-N,[O-][N+](=O)c1ccccc1C=O,-1.8138,0.0,1,G1,151.12099999999998,1.4073,38.48390000000001,11.0,3.0,0.0,4.0,2.0,56.0,1.0,0.0,0.0,1.0,60.21,62.61084305643713,3.223906041284385,295.4920897763861,1,7742,training
-B-3874,p-nitrobenzaldehyde,InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,BXRFQSNOROATLV-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(C=O)cc1,-1.8101,0.0,1,G1,151.12099999999998,1.4073,38.48390000000001,11.0,3.0,0.0,4.0,2.0,56.0,1.0,0.0,0.0,1.0,60.21,62.61084305643713,3.000886645997868,278.2420897763861,1,7742,training
-B-3885,ethyl methacrylate,"InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3",SUPCQIBBMFXVTL-UHFFFAOYSA-N,CCOC(=O)C(C)=C,-1.3251,0.03059012245,2,G3,114.144,1.1256000000000002,31.44699999999998,8.0,2.0,0.0,2.0,2.0,46.0,0.0,0.0,0.0,0.0,26.3,49.14942589717897,3.4904530666021536,105.09616281328596,1,7742,training
-B-3886,"methacrylic acid, i-butyl ester","InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h6H,3,5H2,1-2,4H3",RUMACXVDVNRZJZ-UHFFFAOYSA-N,CC(C)COC(=O)C(C)=C,-2.039,0.1790093162499999,2,G3,142.19799999999995,1.7617,40.611,10.0,2.0,0.0,2.0,3.0,58.0,0.0,0.0,0.0,0.0,26.3,61.87931012597219,3.502986511184309,136.1930175513852,1,7742,training
-B-3890,"n-methylcarbamic acid, et ester","InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)",SURZCVYFPAXNGN-UHFFFAOYSA-N,CCOC(=O)NC,0.8255,0.0,1,G1,103.121,0.3623,26.081699999999987,7.0,2.0,1.0,3.0,1.0,42.0,0.0,0.0,0.0,0.0,38.33,42.659006884178055,3.002590528674132,62.710134480364864,1,7742,training
-B-3901,diethyl succinate,"InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3",DKMROQRQHGEIOW-UHFFFAOYSA-N,CCOC(=O)CCC(=O)OCC,-0.96,0.0,1,G1,174.19599999999997,0.8927999999999999,42.500000000000014,12.0,4.0,0.0,4.0,5.0,70.0,0.0,0.0,0.0,0.0,52.60000000000001,71.84398048770709,3.402570682630092,135.1368500605771,1,7742,training
-B-3906,butyl benzoate,"InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3",XSIFPSYPOVKYCO-UHFFFAOYSA-N,CCCCOC(=O)c1ccccc1,-3.4801,0.0,1,G1,178.231,2.6435000000000013,51.63250000000004,13.0,2.0,0.0,2.0,4.0,70.0,1.0,0.0,0.0,1.0,26.3,78.53118102103066,2.404796656306514,254.05260581186823,1,7742,training
-B-3907,benzyl acetate,"InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",QUKGYYKBILRGFE-UHFFFAOYSA-N,CC(=O)OCc1ccccc1,-1.6853,0.0,1,G1,150.177,1.7496999999999998,41.91200000000003,11.0,2.0,0.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,26.3,65.80129679223744,2.453018743531937,228.5778659162335,1,7742,training
-B-3911,acetoacetic ester,"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",XYIBRDXRRQCHLP-UHFFFAOYSA-N,CCOC(=O)CC(C)=O,-0.073,0.036761801,2,G3,130.143,0.5286,31.930999999999983,9.0,3.0,0.0,3.0,3.0,52.0,0.0,0.0,0.0,0.0,43.370000000000005,54.00055102940699,3.386924951000887,117.47138037474598,1,7742,training
-B-3912,methyl propionate,"InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3",RJUFJBKOKNCXHH-UHFFFAOYSA-N,CCC(=O)OC,-0.1498,0.0,1,G1,88.106,0.5694,22.30699999999999,6.0,2.0,0.0,2.0,1.0,36.0,0.0,0.0,0.0,0.0,26.3,37.10914470057002,2.9881608821342693,43.50977500432694,1,7742,training
-B-3914,di-i-propyl phthalate,"InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3",QWDBCIAVABMJPP-UHFFFAOYSA-N,CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,-2.8773,0.0,1,G1,250.294,2.817000000000001,67.54500000000004,18.0,4.0,0.0,4.0,4.0,98.0,1.0,0.0,0.0,1.0,52.60000000000001,106.9010746937711,2.988528119899692,394.1750613883178,1,7742,training
-B-3916,"ethanol, 2-bromo-, acetate","InChI=1S/C4H7BrO2/c1-4(6)7-3-2-5/h2-3H2,1H3",RGHQKFQZGLKBCF-UHFFFAOYSA-N,CC(=O)OCCBr,-0.6737,0.0,1,G1,167.002,0.9444,30.42699999999999,7.0,2.0,0.0,3.0,2.0,42.0,0.0,0.0,0.0,0.0,26.3,50.976692306211376,2.8219389370591843,62.71013448036486,1,7742,training
-B-3921,3-pentanone,"InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3",FDPIMTJIUBPUKL-UHFFFAOYSA-N,CCC(=O)CC,-0.253,0.015192686918527,3,G5,86.134,1.3755,25.588999999999988,6.0,1.0,0.0,1.0,2.0,36.0,0.0,0.0,0.0,0.0,17.07,38.36054158545974,2.9881608821342693,41.90013452989013,1,7742,training
-B-3927,5-methyl-2-hexanone,"InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3",FFWSICBKRCICMR-UHFFFAOYSA-N,CC(C)CCC(C)=O,-1.3252,0.0,1,G1,114.188,2.0116,34.752999999999986,8.0,1.0,0.0,1.0,3.0,48.0,0.0,0.0,0.0,0.0,17.07,51.09042581425296,3.0500782919131915,74.45601115561732,1,7742,training
-B-3931,3-methyl-2-butanone,"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",SYBYTAAJFKOIEJ-UHFFFAOYSA-N,CC(C)C(C)=O,-0.1513,0.4174741462867511,3,G5,86.13399999999999,1.2314,25.518999999999988,6.0,1.0,0.0,1.0,1.0,36.0,0.0,0.0,0.0,0.0,17.07,38.360541585459735,3.2575861612334887,54.95878455585175,1,7742,training
-B-3933,2-decanone,"InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3",ZAJNGDIORYACQU-UHFFFAOYSA-N,CCCCCCCCC(C)=O,-3.3085,0.0,1,G1,156.269,3.3260000000000023,48.67400000000003,11.0,1.0,0.0,1.0,7.0,66.0,0.0,0.0,0.0,0.0,17.07,70.1852521574428,2.8497612822334424,97.04589952780503,1,7742,training
-B-3938,"b,b,b-trichloro-t-butanol","InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3",OSASVXMJTNOKOY-UHFFFAOYSA-N,CC(C)(O)C(Cl)(Cl)Cl,-1.346,0.0,1,G1,177.458,2.127500000000001,36.58780000000001,8.0,1.0,1.0,4.0,0.0,50.0,0.0,0.0,0.0,0.0,20.23,63.53810980386041,4.020391543176799,66.26466250649041,1,7742,training
-B-3939,"2,2,2-trichloroethanol","InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2",KPWDGTGXUYRARH-UHFFFAOYSA-N,OCC(Cl)(Cl)Cl,-0.2537,0.0,1,G1,149.404,1.3489,27.375799999999995,6.0,1.0,1.0,4.0,0.0,38.0,0.0,0.0,0.0,0.0,20.23,50.80822557506719,3.168489872670569,38.54808140664299,1,7742,training
-B-3940,benzonitrile,InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,JFDZBHWFFUWGJE-UHFFFAOYSA-N,N#Cc1ccccc1,-1.7123,1.7483777639386462,3,G4,103.12399999999997,1.55828,31.157,8.0,1.0,0.0,1.0,0.0,38.0,1.0,0.0,0.0,1.0,23.79,48.188924915362286,3.049388908161901,195.37685258695328,1,7742,training
-B-3941,propionitrile,"InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3",FVSKHRXBFJPNKK-UHFFFAOYSA-N,CCC#N,0.2718,0.0,1,G1,55.07999999999999,0.91998,15.904000000000002,4.0,1.0,0.0,1.0,0.0,22.0,0.0,0.0,0.0,0.0,23.79,25.86171493809148,2.4330963097956344,33.03830640231605,1,7742,training
-B-3943,butyronitrile,"InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3",KVNRLNFWIYMESJ-UHFFFAOYSA-N,CCCC#N,-0.321,0.0077520328999999,2,G3,69.107,1.31008,20.520999999999997,5.0,1.0,0.0,1.0,1.0,28.0,0.0,0.0,0.0,0.0,23.79,32.226657052488086,2.483699570591265,42.09986547010987,1,7742,training
-B-3946,"2,6-dichlorobenzonitrile",InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,YOYAIZYFCNQIRF-UHFFFAOYSA-N,Clc1cccc(Cl)c1C#N,-3.9803,0.12985,2,G3,172.01399999999998,2.8650800000000007,41.17700000000001,10.0,1.0,0.0,3.0,0.0,50.0,1.0,0.0,0.0,1.0,23.79,68.79545736912563,3.3427746227314072,267.89784791592245,1,7742,training
-B-3950,1-octene,"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",KWKAKUADMBZCLK-UHFFFAOYSA-N,CCCCCCC=C,-4.4373,0.0,1,G1,112.216,3.142800000000002,38.956,8.0,0.0,0.0,0.0,5.0,48.0,0.0,0.0,0.0,0.0,0.0,52.604242796421545,2.616293090417985,46.0,1,7742,training
-B-3952,isononene,"InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3",JRZJOMJEPLMPRA-UHFFFAOYSA-N,CCCCCCCC=C,-5.052,0.0,1,G1,126.243,3.5329000000000024,43.57300000000001,9.0,0.0,0.0,0.0,6.0,54.0,0.0,0.0,0.0,0.0,0.0,58.96918491081816,2.663883887398184,55.058650025961626,1,7742,training
-B-3953,cycloheptatriene,"InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2",CHVJITGCYZJHLR-UHFFFAOYSA-N,C1C=CC=CC=C1,-2.1721,0.01105,2,G3,92.14099999999998,2.0587,32.036999999999985,7.0,0.0,0.0,0.0,0.0,36.0,0.0,0.0,1.0,1.0,0.0,43.85426346412719,2.60094913922188,102.0,1,7742,training
-B-3954,trans-2-butene,"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-",IAQRGUVFOMOMEM-ARJAWSKDSA-N,C\C=C/C,-1.9302,0.0,1,G1,56.108,1.5824,20.488,4.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,27.14447433883512,2.549193338482967,15.219280948873624,1,7742,training
-B-3955,"1,4-pentadiene","InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2",QYZLKGVUSQXAMU-UHFFFAOYSA-N,C=CCC=C,-2.0866,0.0,1,G1,68.119,1.7485,25.01099999999999,5.0,0.0,0.0,0.0,2.0,28.0,0.0,0.0,0.0,0.0,0.0,32.81981342104747,2.6531630746803305,29.302968908806456,1,7742,training
-B-3956,1-hexene,"InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",LIKMAJRDDDTEIG-UHFFFAOYSA-N,CCCCC=C,-3.2261,0.0,1,G1,84.16199999999999,2.3626000000000005,29.721999999999984,6.0,0.0,0.0,0.0,3.0,36.0,0.0,0.0,0.0,0.0,0.0,39.874358567628335,2.4884037718761123,29.01955000865387,1,7742,training
-B-3957,"1,5-hexadiene","InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2",PYGSKMBEVAICCR-UHFFFAOYSA-N,C=CCCC=C,-2.6867,0.0,1,G1,82.14599999999999,2.1386000000000003,29.627999999999982,6.0,0.0,0.0,0.0,3.0,34.0,0.0,0.0,0.0,0.0,0.0,39.18475553544408,2.6559049179251715,36.0,1,7742,training
-B-3958,1-heptene,"InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",ZGEGCLOFRBLKSE-UHFFFAOYSA-N,CCCCCC=C,-3.732,0.0,1,G1,98.189,2.752700000000001,34.338999999999984,7.0,0.0,0.0,0.0,4.0,42.0,0.0,0.0,0.0,0.0,0.0,46.23930068202493,2.558780869327957,37.30296890880646,1,7742,training
-B-3960,"1,4-cyclohexadiene","InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2",UVJHQYIOXKWHFD-UHFFFAOYSA-N,C1C=CCC=C1,-2.0587,0.04435,2,G3,80.12999999999998,1.8926,27.51399999999999,6.0,0.0,0.0,0.0,0.0,32.0,0.0,0.0,1.0,1.0,0.0,38.17892438191485,2.4,58.03910001730775,1,7742,training
-B-3961,3-methylindole,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",ZFRKQXVRDFCRJG-UHFFFAOYSA-N,Cc1c[nH]c2ccccc12,-2.4206,0.0,1,G1,131.17799999999997,2.4763200000000003,43.03570000000002,10.0,0.0,1.0,1.0,0.0,50.0,2.0,0.0,0.0,2.0,15.79,59.68717018664308,2.931346196218265,346.2557528676839,1,7742,training
-B-3963,1h-benzotriazole,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,[nH]1nc2ccccc2n1,-0.7794,0.0,1,G1,119.12699999999998,0.9579,33.8887,9.0,2.0,1.0,3.0,0.0,44.0,2.0,0.0,0.0,2.0,41.57,51.69843117094894,2.9546597902851044,282.2807587142564,1,7742,training
-B-3964,benzo(b)thiophene,InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,FCEHBMOGCRZNNI-UHFFFAOYSA-N,s1ccc2ccccc12,-3.0138,0.0,1,G1,134.20299999999995,2.901300000000001,41.82500000000002,9.0,1.0,0.0,1.0,0.0,44.0,2.0,0.0,0.0,2.0,0.0,57.75343092164366,2.954659790285104,278.54542122074673,1,7742,training
-B-3972,benzoxazole,InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,BCMCBBGGLRIHSE-UHFFFAOYSA-N,o1cnc2ccccc12,-1.1548,0.0,1,G1,119.12299999999996,1.8278,34.009,9.0,2.0,0.0,2.0,0.0,44.0,2.0,0.0,0.0,2.0,26.03,52.12704489625551,2.954659790285104,282.8939367663436,1,7742,training
-B-3973,indane,"InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2",PQNFLJBBNBOBRQ-UHFFFAOYSA-N,C1Cc2ccccc2C1,-3.0351,0.0,1,G1,118.17899999999996,2.1753,38.46700000000001,9.0,0.0,0.0,0.0,0.0,46.0,1.0,0.0,1.0,2.0,0.0,55.52039830915755,2.53519473965517,190.03322454351996,1,7742,training
-B-3977,2-methylthiobenzothiazole,"InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3",UTBVIMLZIRIFFR-UHFFFAOYSA-N,CSc1sc2ccccc2n1,-3.1614,0.0,1,G1,181.28500000000005,3.018200000000001,51.401000000000025,11.0,3.0,0.0,3.0,1.0,56.0,2.0,0.0,0.0,2.0,12.89,73.46113104235202,2.6865183649994084,333.8844936894972,1,7742,training
-B-3979,2-ethylthiophene,"InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3",JCCCMAAJYSNBPR-UHFFFAOYSA-N,CCc1sccc1,-2.5846,0.0,1,G1,112.19699999999996,2.3105,33.697,7.0,1.0,0.0,1.0,1.0,38.0,1.0,0.0,0.0,1.0,0.0,47.80165061870167,2.762608341443769,118.73595983423267,1,7742,training
-B-3986,hexachlorobutadiene,InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10,RWNKSTSCBHKHTB-UHFFFAOYSA-N,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,-4.9111,0.0,1,G1,260.762,4.7574,49.17,10.0,0.0,0.0,6.0,1.0,58.0,0.0,0.0,0.0,0.0,0.0,88.27446866794088,4.708295226687179,159.92449716458776,1,7742,training
-B-3987,3-bromo-1-propene,"InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2",BHELZAPQIKSEDF-UHFFFAOYSA-N,BrCC=C,-1.4995,0.0,1,G1,120.977,1.5673,23.990999999999996,4.0,0.0,0.0,1.0,1.0,24.0,0.0,0.0,0.0,0.0,0.0,34.64707983007987,2.2968352619191386,17.24511249783653,1,7742,training
-B-3992,4-bromo-1-butene,"InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2",DMAYBPBPEUFIHJ-UHFFFAOYSA-N,BrCCC=C,-2.2473,0.0,1,G1,135.004,1.9574,28.607999999999983,5.0,0.0,0.0,1.0,2.0,30.0,0.0,0.0,0.0,0.0,0.0,41.01202194447647,2.4017152226171965,24.82892142331044,1,7742,training
-B-3995,1-methylnaphthalene,"InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3",QPUYECUOLPXSFR-UHFFFAOYSA-N,Cc1cccc2ccccc12,-3.7413,0.0233770542769327,3,G5,142.201,3.148220000000002,48.68500000000003,11.0,0.0,0.0,0.0,0.0,54.0,2.0,0.0,0.0,2.0,0.0,66.47800976562876,2.9131611636048604,369.2000235425419,1,7742,training
-B-3996,1-chloronaphthalene,InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,JTPNRXUCIXHOKM-UHFFFAOYSA-N,Clc1cccc2ccccc12,-3.9706,0.0202999999999999,2,G3,162.61899999999997,3.4932000000000016,48.95800000000003,11.0,0.0,0.0,1.0,0.0,54.0,2.0,0.0,0.0,2.0,0.0,70.41633387811383,2.9131611636048604,374.03449039867854,1,7742,training
-B-3999,2-methylnaphthalene,"InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3",QIMMUPPBPVKWKM-UHFFFAOYSA-N,Cc1ccc2ccccc2c1,-3.762,0.0,1,G1,142.201,3.148220000000001,48.68500000000002,11.0,0.0,0.0,0.0,0.0,54.0,2.0,0.0,0.0,2.0,0.0,66.47800976562877,2.828901215620696,374.4500235425418,1,7742,training
-B-4000,2-chloronaphthalene,InChI=1S/C10H7Cl/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,CGYGETOMCSJHJU-UHFFFAOYSA-N,Clc1ccc2ccccc2c1,-4.143,0.5535000000000001,2,G2,162.61899999999997,3.4932000000000016,48.95800000000002,11.0,0.0,0.0,1.0,0.0,54.0,2.0,0.0,0.0,2.0,0.0,70.41633387811383,2.828901215620696,379.2844903986785,1,7742,training
-B-4001,1-naphthylamine,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",RUFPHBVGCFYCNW-UHFFFAOYSA-N,Nc1cccc2ccccc12,-1.9255,0.0,1,G1,143.189,2.4220000000000006,48.36040000000001,11.0,1.0,1.0,1.0,0.0,54.0,2.0,0.0,0.0,2.0,26.02,65.45295834824488,2.9131611636048604,374.03449039867854,1,7742,training
-B-4002,2-naphthol,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",JWAZRIHNYRIHIV-UHFFFAOYSA-N,Oc1ccc2ccccc2c1,-2.2809,0.0,1,G1,144.17299999999997,2.5454,45.61280000000002,11.0,1.0,1.0,1.0,0.0,54.0,2.0,0.0,0.0,2.0,20.23,64.90730140342819,2.828901215620696,379.2844903986785,1,7742,training
-B-4003,1-isothiocyanonaphthalene,InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,JBDOSUUXMYMWQH-UHFFFAOYSA-N,S=C=Nc1cccc2ccccc12,-4.6022,0.0,1,G1,185.251,3.5741000000000014,58.63400000000003,13.0,2.0,0.0,2.0,1.0,62.0,2.0,0.0,0.0,2.0,12.36,81.73211249869378,2.8237536172818247,478.9191904065538,1,7742,training
-B-4004,"1,4-dimethylnaphthalene","InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3",APQSQLNWAIULLK-UHFFFAOYSA-N,Cc1ccc(C)c2ccccc12,-4.1369,0.0,1,G1,156.228,3.456640000000002,53.422000000000025,12.0,0.0,0.0,0.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,72.84295188002537,2.946471324842402,372.8078661934481,1,7742,training
-B-4006,"1,3-dimethylnapthalene","InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3",QHJMFSMPSZREIF-UHFFFAOYSA-N,Cc1cc(C)c2ccccc2c1,-4.2907,0.0,1,G1,156.22799999999998,3.456640000000002,53.42200000000003,12.0,0.0,0.0,0.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,72.84295188002538,2.892065045173516,413.3078661934481,1,7742,training
-B-4008,"2,6-dimethylnaphthalene","InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3",YGYNBBAUIYTWBF-UHFFFAOYSA-N,Cc1ccc2cc(C)ccc2c1,-4.8927,0.0936500000000002,2,G3,156.228,3.456640000000002,53.42200000000003,12.0,0.0,0.0,0.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,72.84295188002538,2.786653081405114,372.057866193448,1,7742,training
-B-4010,"2,3,6-trimethylnaphthalene","InChI=1S/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3H3",UNBZRJCHIWTUHB-UHFFFAOYSA-N,Cc1ccc2cc(C)c(C)cc2c1,-5.0007,0.0,1,G1,170.255,3.7650600000000023,58.15900000000003,13.0,0.0,0.0,0.0,0.0,66.0,2.0,0.0,0.0,2.0,0.0,79.207893994422,2.81148314052133,452.7901181971989,1,7742,training
-B-4011,2-ethylnaphthalene,"InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3",RJTJVVYSTUQWNI-UHFFFAOYSA-N,CCc1ccc2ccccc2c1,-4.2901,0.0,1,G1,156.22799999999998,3.402200000000001,53.32600000000003,12.0,0.0,0.0,0.0,1.0,60.0,2.0,0.0,0.0,2.0,0.0,72.84295188002538,2.673996462761564,387.91537277547695,1,7742,training
-B-4012,1-ethylnaphthalene,"InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3",ZMXIYERNXPIYFR-UHFFFAOYSA-N,CCc1cccc2ccccc12,-4.1644,0.0,1,G1,156.22799999999998,3.4022000000000023,53.32600000000004,12.0,0.0,0.0,0.0,1.0,60.0,2.0,0.0,0.0,2.0,0.0,72.84295188002537,2.7909670297392646,382.66537277547695,1,7742,training
-B-4014,1-naphthalenemethanol,"InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2",PBLNHHSDYFYZNC-UHFFFAOYSA-N,OCc1cccc2ccccc12,-1.7444,0.0,1,G1,158.2,2.3321000000000005,49.87080000000002,12.0,1.0,1.0,1.0,1.0,60.0,2.0,0.0,0.0,2.0,20.23,71.27224351782479,2.7909670297392646,387.6311749791205,1,7742,training
-B-4016,dibenzo-p-dioxin,InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,NFBOHOGPQUYFRF-UHFFFAOYSA-N,O1c2ccccc2Oc3ccccc13,-5.3106,0.0146999999999999,2,G3,184.194,3.584600000000001,53.032000000000025,14.0,2.0,0.0,2.0,0.0,68.0,2.0,0.0,1.0,3.0,18.46,81.70975663104552,2.124918321677156,389.7528748573925,1,7742,training
-B-4017,1-chlorodibenzo-p-dioxin,InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,VGGGRWRBGXENKI-UHFFFAOYSA-N,Clc1cccc2Oc3ccccc3Oc12,-5.7196,0.0,1,G1,218.639,4.238000000000001,58.04200000000003,15.0,2.0,0.0,3.0,0.0,74.0,2.0,0.0,1.0,3.0,18.46,92.0130228579272,2.150306093572765,522.7806108146203,1,7742,training
-B-4018,2-chlorodibenzo-p-dioxin,InChI=1S/C12H7ClO2/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H,GIUGGRUEPHPVNR-UHFFFAOYSA-N,Clc1ccc2Oc3ccccc3Oc2c1,-5.8359,0.0170500000000002,2,G3,218.639,4.238000000000001,58.04200000000003,15.0,2.0,0.0,3.0,0.0,74.0,2.0,0.0,1.0,3.0,18.46,92.01302285792718,2.108606050374169,522.7806108146203,1,7742,training
-B-4019,2-nitrotoluene,"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3",PLAZTCDQAHEYBI-UHFFFAOYSA-N,Cc1ccccc1[N+]([O-])=O,-2.3243,0.084830663535087,3,G5,137.138,1.90322,37.83340000000001,10.0,2.0,0.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,43.14,58.44932095639337,3.1529414466808685,257.53794892648057,1,7742,training
-B-4020,2-nitroanisole,"InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3",CFBYEGUGFPZCNF-UHFFFAOYSA-N,COc1ccccc1[N+]([O-])=O,-1.9572,0.0,1,G1,153.13699999999997,1.6033999999999995,39.64840000000002,11.0,3.0,0.0,4.0,2.0,58.0,1.0,0.0,0.0,1.0,52.37,63.562866185900255,3.121219318886157,272.1431256273244,1,7742,training
-B-4023,"1,3,5-trinitrobenzene",InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,UATJOMSPNYCXIX-UHFFFAOYSA-N,[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,-2.8846,0.0,1,G1,213.105,1.4112,46.4052,15.0,6.0,0.0,9.0,3.0,78.0,1.0,0.0,0.0,1.0,129.42000000000002,81.39033028699635,3.387380075453351,377.17334888764105,1,7742,training
-B-4024,"1,3-dinitrobenzene",InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,WDCYWAQPCXBPJA-UHFFFAOYSA-N,[O-][N+](=O)c1cccc(c1)[N+]([O-])=O,-2.4989,0.1044499999999999,2,G3,168.10799999999995,1.503,39.75080000000001,12.0,4.0,0.0,6.0,2.0,62.0,1.0,0.0,0.0,1.0,86.28,66.73735456449656,3.121805775248301,306.8248996548373,1,7742,training
-B-4026,p-nitroanisole,"InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3",BNUHAJGCKIQFGE-UHFFFAOYSA-N,COc1ccc(cc1)[N+]([O-])=O,-2.4142,0.0,1,G1,153.13699999999997,1.6033999999999995,39.64840000000002,11.0,3.0,0.0,4.0,2.0,58.0,1.0,0.0,0.0,1.0,52.37,63.562866185900255,2.9138015626758045,254.8931256273244,1,7742,training
-B-4027,p-dinitrobenzene,InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,FYFDQJRXFWGIBS-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O,-3.3867,0.0,1,G1,168.10799999999995,1.503,39.75080000000001,12.0,4.0,0.0,6.0,2.0,62.0,1.0,0.0,0.0,1.0,86.28,66.73735456449656,3.0061498337295465,285.8248996548372,1,7742,training
-B-4028,"2,4,6-trinitrotoluene","InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3",SPSSULHKWOKEEL-UHFFFAOYSA-N,Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-3.2423,0.0135622535002421,3,G5,227.132,1.7196200000000006,51.1422,16.0,6.0,0.0,9.0,3.0,84.0,1.0,0.0,0.0,1.0,129.42000000000002,87.75527240139297,3.5727545380551327,461.8906850873487,1,7742,training
-B-4030,o-dinitrobenzene,InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,IZUKQUVSCNEFMJ-UHFFFAOYSA-N,[O-][N+](=O)c1ccccc1[N+]([O-])=O,-3.1017,0.0,1,G1,168.10799999999995,1.503,39.75080000000001,12.0,4.0,0.0,6.0,2.0,62.0,1.0,0.0,0.0,1.0,86.28,66.73735456449656,3.267076195703771,303.0748996548373,1,7742,training
-B-4031,m-nitroanisole,"InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3",WGYFINWERLNPHR-UHFFFAOYSA-N,COc1cccc(c1)[N+]([O-])=O,-2.4861,0.0,1,G1,153.13699999999997,1.6033999999999995,39.64840000000002,11.0,3.0,0.0,4.0,2.0,58.0,1.0,0.0,0.0,1.0,52.37,63.562866185900255,3.0058892189147386,272.1431256273244,1,7742,training
-B-4032,"1,3-dino2 2-methyl benzene","InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3",XTRDKALNCIHHNI-UHFFFAOYSA-N,Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O,-3.0003,0.0,1,G1,182.135,1.8114200000000005,44.487800000000014,13.0,4.0,0.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,86.28,73.10229667889317,3.345441970810993,342.5053335743196,1,7742,training
-B-4033,"1,2-dino2 4-methyl benzene","InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3",INYDMNPNDHRJQJ-UHFFFAOYSA-N,Cc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O,-3.2604,0.0,1,G1,182.135,1.81142,44.487800000000014,13.0,4.0,0.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,86.28,73.10229667889317,3.348659071315219,374.7553335743196,1,7742,training
-B-4034,o-ethyl carbamate (urethane),"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",JOYRKODLDBILNP-UHFFFAOYSA-N,CCOC(N)=O,0.7314,0.0592999999999999,2,G3,89.09400000000001,0.1016000000000002,21.2094,6.0,2.0,1.0,3.0,1.0,36.0,0.0,0.0,0.0,0.0,52.32,36.08409328318613,2.831257109931365,52.75488750216347,1,7742,training
-B-4035,acrylamide,"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",HRPVXLWXLXDGHG-UHFFFAOYSA-N,NC(=O)C=C,0.9544,0.0127999999999999,2,G3,71.07900000000001,-0.3423,19.3914,5.0,1.0,1.0,2.0,1.0,28.0,0.0,0.0,0.0,0.0,43.09,30.28094502149499,3.204805417886435,57.91340299823497,1,7742,training
-B-4037,butyramide,"InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)",DNSISZSEWVHGLH-UHFFFAOYSA-N,CCCC(N)=O,0.2721,0.0,1,G1,87.122,0.2718000000000001,24.1024,6.0,1.0,1.0,2.0,2.0,36.0,0.0,0.0,0.0,0.0,43.09,37.33549016807586,2.831257109931365,51.50977500432694,1,7742,training
-B-4041,"glycerol 1,3-dinitrate","InChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2",ASIGVDLTBLZXNC-UHFFFAOYSA-N,OC(CO[N+]([O-])=O)CO[N+]([O-])=O,-0.366,0.0,1,G1,182.088,-1.2360999999999998,31.8996,12.0,7.0,1.0,9.0,6.0,70.0,0.0,0.0,0.0,0.0,124.97,65.70448791178808,3.3921841591083783,152.0344235629434,1,7742,training
-B-4042,1-nitrobutane,"InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3",NALZTFARIYUCBY-UHFFFAOYSA-N,CCCC[N+]([O-])=O,-1.3506,0.0,1,G1,103.12099999999998,1.0632,26.76939999999999,7.0,2.0,0.0,3.0,3.0,42.0,0.0,0.0,0.0,0.0,43.14,42.48705309351917,2.8219389370591843,62.710134480364864,1,7742,training
-B-4043,1-nitropentane,"InChI=1S/C5H11NO2/c1-2-3-4-5-6(7)8/h2-5H2,1H3",BVALZCVRLDMXOQ-UHFFFAOYSA-N,CCCCC[N+]([O-])=O,-1.9548,0.0,1,G1,117.148,1.4533,31.386399999999988,8.0,2.0,0.0,3.0,4.0,48.0,0.0,0.0,0.0,0.0,43.14,48.85199520791578,2.822354554248032,72.82892142331043,1,7742,training
-B-4044,ethylene glycol dinitrate,InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2,UQXKXGWGFRWILX-UHFFFAOYSA-N,[O-][N+](=O)OCCO[N+]([O-])=O,-1.3495,0.0,1,G1,152.062,-0.597,25.8928,10.0,6.0,0.0,8.0,5.0,58.0,0.0,0.0,0.0,0.0,104.74,54.545312045195466,3.0550899395377584,117.70950594454668,1,7742,training
-B-4045,1-pentyne,"InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3",IBXNCJKFFQIKKY-UHFFFAOYSA-N,CCCC#C,-1.6374,0.0,1,G1,68.11899999999999,1.4197,23.74099999999999,5.0,0.0,0.0,0.0,1.0,28.0,0.0,0.0,0.0,0.0,0.0,33.19824487727526,2.483699570591265,38.49022499567306,1,7742,training
-B-4046,diethyl ether,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",RTZKZFJDLAIYFH-UHFFFAOYSA-N,CCOCC,-0.0889,0.01559585425,2,G3,74.123,1.0428000000000002,22.166999999999994,5.0,1.0,0.0,1.0,2.0,32.0,0.0,0.0,0.0,0.0,9.23,32.94762260052625,2.19060968716425,11.119415478763749,1,7742,training
-B-4048,di(n-propyl) ether,"InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3",POLCUAVZOMRGSN-UHFFFAOYSA-N,CCCOCCC,-1.3192,0.1504000000000001,2,G3,102.177,1.823,31.400999999999986,7.0,1.0,0.0,1.0,4.0,44.0,0.0,0.0,0.0,0.0,9.23,45.67750682931947,2.447472887876344,23.36099039894992,1,7742,training
-B-4050,2-hexyloxyethanol,"InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3",UPGSWASWQBLSKZ-UHFFFAOYSA-N,CCCCCCOCCO,-1.1694,0.0,1,G1,146.23,1.5756,42.04680000000001,10.0,2.0,1.0,2.0,7.0,62.0,0.0,0.0,0.0,0.0,29.46,63.20162481030868,2.6476048489438337,47.21928094887362,1,7742,training
-B-4051,"1,2-dibutyoxyethane","InChI=1S/C10H22O2/c1-3-5-7-11-9-10-12-8-6-4-2/h3-10H2,1-2H3",GDXHBFHOEYVPED-UHFFFAOYSA-N,CCCCOCCOCCCC,-1.9402,0.0,1,G1,174.28399999999996,2.619800000000001,51.45400000000004,12.0,2.0,0.0,2.0,9.0,74.0,0.0,0.0,0.0,0.0,18.46,76.25082051641277,2.72724281291869,64.2388309575275,1,7742,training
-B-4054,tetrahydropyran,InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2,DHXVGJBLRPWPCS-UHFFFAOYSA-N,C1CCOCC1,-0.031,0.0,1,G1,86.134,1.1869,24.66999999999999,6.0,1.0,0.0,1.0,0.0,36.0,0.0,1.0,1.0,1.0,9.23,38.30673356139363,2.0,19.40990953421706,1,7742,training
-B-4055,di-n-butyl ether,"InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3",DURPTKYDGMDSBL-UHFFFAOYSA-N,CCCCOCCCC,-2.6376,0.5020161421722394,3,G4,130.231,2.603200000000001,40.635000000000005,9.0,1.0,0.0,1.0,6.0,56.0,0.0,0.0,0.0,0.0,9.23,58.40739105811268,2.595082706793886,37.83229392178728,1,7742,training
-B-4058,ethrane [haloether],"InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H",JPGQOUSTVILISH-UHFFFAOYSA-N,FC(F)OC(F)(F)C(F)Cl,-1.5162,0.0,1,G1,184.491,2.3528,22.785,10.0,1.0,0.0,7.0,3.0,62.0,0.0,0.0,0.0,0.0,9.23,57.71362372764249,3.865558930238736,105.06618564394176,1,7742,training
-B-4059,isoflurane,"InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H",PIWKPBJCKXDKJR-UHFFFAOYSA-N,FC(F)OC(Cl)C(F)(F)F,-1.6157,0.0,1,G1,184.491,2.3528,22.785,10.0,1.0,0.0,7.0,2.0,62.0,0.0,0.0,0.0,0.0,9.23,57.71362372764249,3.7348237213155926,101.5564106396148,1,7742,training
-B-4060,n-nitrosodiethylamine,"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",WBNQDOYYEUMPFS-UHFFFAOYSA-N,CCN(CC)N=O,0.0161,0.0,1,G1,102.137,1.0095999999999998,28.715999999999987,7.0,2.0,0.0,3.0,3.0,42.0,0.0,0.0,0.0,0.0,32.67,43.2587790456882,3.164609308839238,51.65148445440323,1,7742,training
-B-4061,diphenylnitrosamine,InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,UBUCNCOMADRQHX-UHFFFAOYSA-N,O=NN(c1ccccc1)c2ccccc2,-3.7531,0.0,1,G1,198.225,3.5061000000000018,60.81800000000003,15.0,2.0,0.0,3.0,3.0,74.0,2.0,0.0,0.0,2.0,32.67,87.91319900022982,2.37750331693665,388.38981176779873,1,7742,training
-B-4063,2-nitroso-1-naphthol,"InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H",SYUYTOYKQOAVDW-UHFFFAOYSA-N,Oc1c(ccc2ccccc12)N=O,-2.5395,0.0,1,G1,173.17099999999996,2.9433000000000007,51.06780000000002,13.0,3.0,1.0,3.0,1.0,64.0,2.0,0.0,0.0,2.0,49.66,74.60203338765865,2.8617654561508625,465.4314410863231,1,7742,training
-B-4065,n-nitrosodipropylamine,"InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3",YLKFDHTUAUWZPQ-UHFFFAOYSA-N,CCCN(CCC)N=O,-1.0006,0.0,1,G1,130.191,1.7898,37.95,9.0,2.0,0.0,3.0,5.0,54.0,0.0,0.0,0.0,0.0,32.67,55.98866327448141,3.285299824207474,69.45811190640113,1,7742,training
-B-4066,n-nitrosodibutylamine,"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",YGJHZCLPZAZIHH-UHFFFAOYSA-N,CCCCN(CCCC)N=O,-2.0955,0.0,1,G1,158.24499999999998,2.570000000000001,47.184000000000026,11.0,2.0,0.0,3.0,7.0,66.0,0.0,0.0,0.0,0.0,32.67,68.71854750327462,3.326343011048127,88.09284782231802,1,7742,training
-B-4067,n-nitrosoethyl-n-butylamine,"InChI=1S/C6H14N2O/c1-3-5-6-8(4-2)7-9/h3-6H2,1-2H3",ZGMCNGHHUQZNIH-UHFFFAOYSA-N,CCCCN(CC)N=O,-1.0354,0.0,1,G1,130.191,1.7898,37.95,9.0,2.0,0.0,3.0,5.0,54.0,0.0,0.0,0.0,0.0,32.67,55.98866327448141,3.1954118462751677,75.45811190640111,1,7742,training
-B-4068,n-nitroso-n-methylbutylamine,"InChI=1S/C5H12N2O/c1-3-4-5-7(2)6-8/h3-5H2,1-2H3",PKTSCJXWLVREKX-UHFFFAOYSA-N,CCCCN(C)N=O,-0.6996,0.0,1,G1,116.164,1.3997,33.33299999999999,8.0,2.0,0.0,3.0,4.0,48.0,0.0,0.0,0.0,0.0,32.67,49.623721160084806,2.975409490043988,65.44900955152481,1,7742,training
-B-4069,n-methyl-n-nitrosoethamine,"InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",RTDCJKARQCRONF-UHFFFAOYSA-N,CCN(C)N=O,0.5321,0.0,1,G1,88.11,0.6194999999999999,24.09899999999999,6.0,2.0,0.0,3.0,2.0,36.0,0.0,0.0,0.0,0.0,32.67,36.89383693129159,2.964900494759057,46.05785641096993,1,7742,training
-B-4071,4-bromobiphenyl,InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,PKJBWOWQJHHAHG-UHFFFAOYSA-N,Brc1ccc(cc1)c2ccccc2,-5.5526,0.0,1,G1,233.108,4.116100000000002,59.57800000000002,13.0,0.0,0.0,1.0,1.0,64.0,2.0,0.0,0.0,2.0,0.0,86.35604493120236,2.4238559727704247,375.62904776215686,1,7742,training
-B-4072,"4-methyl-1,1'-biphenyl","InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3",ZZLCFHIKESPLTH-UHFFFAOYSA-N,Cc1ccc(cc1)c2ccccc2,-4.6185,0.0,1,G1,168.239,3.662020000000002,56.61500000000003,13.0,0.0,0.0,0.0,1.0,64.0,2.0,0.0,0.0,2.0,0.0,78.8534394399576,2.4238559727704247,370.54288143497655,1,7742,training
-B-4073,"3,3'-dichlorobiphenyl",InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H,KTXUOWUHFLBZPW-UHFFFAOYSA-N,Clc1cccc(c1)c2cccc(Cl)c2,-5.7983,0.0,1,G1,223.102,4.660400000000002,61.898000000000025,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932434,2.492123645200362,406.0796467381505,1,7742,training
-B-4074,"4,4'-dichlorobiphenyl",InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,YTBRNEUEFCNVHC-UHFFFAOYSA-N,Clc1ccc(cc1)c2ccc(Cl)cc2,-6.5561,0.0219499999999999,2,G3,223.102,4.660400000000002,61.898000000000025,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932434,2.396509039726096,371.5796467381504,1,7742,training
-B-4076,2-chlorobiphenyl,InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,LAXBNTIAOJWAOP-UHFFFAOYSA-N,Clc1ccccc1c2ccccc2,-4.5917,0.0258500000000001,2,G3,188.657,4.007000000000002,56.88800000000003,13.0,0.0,0.0,1.0,1.0,64.0,2.0,0.0,0.0,2.0,0.0,82.79176355244267,2.5360704460016144,392.8790477621569,1,7742,training
-B-4081,"3,4-dichlorobiphenyl",InChI=1S/C12H8Cl2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8H,ZGHQUYZPMWMLBM-UHFFFAOYSA-N,Clc1ccc(cc1Cl)c2ccccc2,-6.3899,0.5250500000000002,2,G2,223.102,4.660400000000002,61.89800000000003,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932436,2.483814803753657,435.3296467381504,1,7742,training
-B-4083,"2,2'-dichlorobiphenyl",InChI=1S/C12H8Cl2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H,JAYCNKDKIKZTAF-UHFFFAOYSA-N,Clc1ccccc1c2ccccc2Cl,-5.0813,0.3967657271265025,3,G5,223.102,4.660400000000002,61.898000000000025,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932434,2.6088478266698347,406.0796467381504,1,7742,training
-B-4085,"2,2',6,6'-pcb",InChI=1S/C12H6Cl4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6H,PXAGFNRKXSYIHU-UHFFFAOYSA-N,Clc1cccc(Cl)c1c2c(Cl)cccc2Cl,-7.3898,0.3519128806331978,3,G5,291.992,5.967200000000002,71.918,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.7731464229293827,444.5371240740592,1,7742,training
-B-4086,"2,3-dichlorobiphenyl",InChI=1S/C12H8Cl2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8H,XOMKZKJEJBZBJJ-UHFFFAOYSA-N,Clc1cccc(c2ccccc2)c1Cl,-5.3498,0.0,1,G1,223.102,4.660400000000003,61.898000000000025,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932434,2.5800778256593344,435.3296467381504,1,7742,training
-B-4088,"2,3,4,5,6-pcb",InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H,GGMPTLAAIUQMIE-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c(c2ccccc2)c(Cl)c1Cl,-7.9107,0.0,1,G1,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.795373917060275,533.8489383657761,1,7742,training
-B-4089,"2,3'-pcb",InChI=1S/C12H8Cl2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8H,ZHBBDTRJIVXKEX-UHFFFAOYSA-N,Clc1cccc(c1)c2ccccc2Cl,-5.5851,0.0,1,G1,223.102,4.660400000000002,61.898000000000025,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932434,2.549116842654202,449.5796467381504,1,7742,training
-B-4090,"2',3,4,4',5'-pcb",InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H,IUTPYMGCWINGEY-UHFFFAOYSA-N,Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)cc2Cl,-7.3867,0.4066499999999995,2,G3,326.437,6.6206000000000005,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.5988657342017785,577.348938365776,1,7742,training
-B-4091,"2,3',4,4'-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H,RKLLTEAEZIJBAU-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2,-6.8995,0.45025,2,G3,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.5431406197905666,534.5371240740591,1,7742,training
-B-4092,"2,3',4',5-pcb",InChI=1S/C12H6Cl4/c13-8-2-4-10(14)9(6-8)7-1-3-11(15)12(16)5-7/h1-6H,KENZYIHFBRWMOD-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,-6.8526,0.1987000000000001,2,G3,291.992,5.967200000000002,71.918,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.5794829348325483,534.5371240740591,1,7742,training
-B-4093,"2,4,4',5-pcb",InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6H,TULCXSBAPHCWCF-UHFFFAOYSA-N,Clc1ccc(cc1)c2cc(Cl)c(Cl)cc2Cl,-7.7699,0.0,1,G1,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308766,2.5552455662440963,517.2871240740591,1,7742,training
-B-4094,"2,3,4,4'-pcb",InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H,XLDBTRJKXLKYTC-UHFFFAOYSA-N,Clc1ccc(cc1)c2ccc(Cl)c(Cl)c2Cl,-6.8754,0.0,1,G1,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308766,2.5654015993956527,517.2871240740591,1,7742,training
-B-4096,"2,4-dichlorobiphenyl",InChI=1S/C12H8Cl2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H,WEJZHZJJXPXXMU-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2ccccc2,-5.2878,0.0188999999999999,2,G3,223.102,4.660400000000003,61.89800000000003,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932436,2.5278040316309607,435.3296467381504,1,7742,training
-B-4099,"2,5-dichlorobiphenyl",InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H,KKQWHYGECTYFIA-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2ccccc2,-5.2993,0.0296499999999997,2,G3,223.10200000000003,4.660400000000003,61.89800000000002,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932436,2.565840902948807,435.3296467381504,1,7742,training
-B-4100,"2,4'-dichlorobiphenyl",InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,UFNIBRDIUNVOMX-UHFFFAOYSA-N,Clc1ccc(cc1)c2ccccc2Cl,-5.2803,0.0926823607813265,3,G5,223.102,4.660400000000002,61.898000000000025,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932434,2.498254962562555,432.3296467381504,1,7742,training
-B-4102,"2,2',3,4,4',5'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H,RPUMZMSNLZHIGZ-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl,-8.3813,0.0341685040156378,3,G5,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.699049768905642,620.4500798683472,1,7742,training
-B-4106,hexabromobiphenyl,InChI=1S/C12H4Br6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H,PTJQVJQAZSLKJO-UHFFFAOYSA-N,Brc1ccc(c(Br)c1Br)c2ccc(Br)c(Br)c2Br,-7.7563,0.0,1,G1,627.588,7.928600000000003,98.078,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,155.69378295940916,2.706551430164041,564.9500798683472,1,7742,training
-B-4108,"2,2',4-trichlorobiphenyl",InChI=1S/C12H7Cl3/c13-8-5-6-10(12(15)7-8)9-3-1-2-4-11(9)14/h1-7H,YKKYCYQDUUXNLN-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2ccccc2Cl,-6.4902,0.0,1,G1,257.547,5.313800000000002,66.90800000000003,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.5959274909034624,491.9759470533523,1,7742,training
-B-4109,"2,4,5,2',5'-pcb",InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H,LAHWLEDBADHJGA-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)cc2Cl,-7.3263,0.2818499999999999,2,G3,326.437,6.620600000000001,76.928,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.6779540918569533,577.348938365776,1,7742,training
-B-4110,"2,2',3,5',6-pcb",InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H,GXNNLIMMEXHBKV-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2c(Cl)ccc(Cl)c2Cl,-7.1895,0.0,1,G1,326.437,6.620600000000001,76.928,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.760944707677276,577.3489383657761,1,7742,training
-B-4111,"2,2',4,4',5-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H,LMQJBFRGXHMNOX-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)cc2Cl,-7.9503,0.0,1,G1,326.437,6.620600000000001,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.640716793231169,577.3489383657761,1,7742,training
-B-4113,"2,3,3',4',6-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H,ARXHIJMGSIYYRZ-UHFFFAOYSA-N,Clc1ccc(cc1Cl)c2c(Cl)ccc(Cl)c2Cl,-7.6499,0.0,1,G1,326.437,6.6206000000000005,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.677061819570362,577.348938365776,1,7742,training
-B-4115,"2,2',3,3',6,6'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H,FZFUUSROAHKTTF-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1Cl)c2c(Cl)ccc(Cl)c2Cl,-7.9032,0.4550453554927858,3,G5,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.854646553159624,564.9500798683472,1,7742,training
-B-4116,"2,2',6-pcb",InChI=1S/C12H7Cl3/c13-9-5-2-1-4-8(9)12-10(14)6-3-7-11(12)15/h1-7H,MVXIJRBBCDLNLX-UHFFFAOYSA-N,Clc1ccccc1c2c(Cl)cccc2Cl,-5.9003,0.0,1,G1,257.547,5.313800000000001,66.90800000000003,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.693195672628124,471.72594705335234,1,7742,training
-B-4117,"2,4',6-trichlorobiphenyl",InChI=1S/C12H7Cl3/c13-9-6-4-8(5-7-9)12-10(14)2-1-3-11(12)15/h1-7H,IHIDFKLAWYPTKB-UHFFFAOYSA-N,Clc1ccc(cc1)c2c(Cl)cccc2Cl,-6.2095,0.0347500000000002,2,G3,257.547,5.313800000000001,66.90800000000003,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.584092666430649,454.47594705335234,1,7742,training
-B-4118,"2,2',3'-pcb",InChI=1S/C12H7Cl3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7H,XVIZMMSINIOIQP-UHFFFAOYSA-N,Clc1cccc(c1Cl)c2ccccc2Cl,-5.944,0.0,1,G1,257.547,5.313800000000002,66.90800000000003,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.646979599028448,491.9759470533523,1,7742,training
-B-4119,"2,3',5-pcb",InChI=1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H,ONNCPBRWFSKDMQ-UHFFFAOYSA-N,Clc1cccc(c1)c2cc(Cl)ccc2Cl,-6.0077,0.0,1,G1,257.547,5.313800000000001,66.90800000000002,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.5789507732878176,491.9759470533523,1,7742,training
-B-4121,"2',3,4-trichlorobiphenyl",InChI=1S/C12H7Cl3/c13-10-4-2-1-3-9(10)8-5-6-11(14)12(15)7-8/h1-7H,RIMXLXBUOQMDHV-UHFFFAOYSA-N,Clc1ccc(cc1Cl)c2ccccc2Cl,-6.287000000000001,0.1114999999999994,2,G3,257.547,5.313800000000001,66.90800000000003,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.5510019801121246,491.9759470533523,1,7742,training
-B-4122,"3,4,4'-trichlorobiphenyl",InChI=1S/C12H7Cl3/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(15)7-9/h1-7H,YZANRISAORXTHU-UHFFFAOYSA-N,Clc1ccc(cc1)c2ccc(Cl)c(Cl)c2,-6.5541,0.2529499999999998,2,G3,257.547,5.313800000000001,66.90800000000002,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.452797331194705,474.7259470533523,1,7742,training
-B-4123,"2,2',3,3'-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6H,VTLYHLREPCPDKX-UHFFFAOYSA-N,Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,-7.2722,0.0,1,G1,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.681070111898475,485.037124074059,1,7742,training
-B-4124,"2,2',3,5'-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H,ALDJIKXAHSDLLB-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl,-6.4654,0.1176499999999998,2,G3,291.9920000000001,5.967200000000002,71.918,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.671376416567896,534.5371240740591,1,7742,training
-B-4127,"2,2',3,4-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-6-10(14)12(16)11(8)15/h1-6H,SEWHDNLIHDBVDZ-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1Cl)c2ccccc2Cl,-6.8299,0.0,1,G1,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.664241834834569,534.5371240740591,1,7742,training
-B-4128,"2,2',3,5,5'-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-6-1-2-10(15)8(3-6)9-4-7(14)5-11(16)12(9)17/h1-5H,CRCBRZBVCDKPGA-UHFFFAOYSA-N,Clc1ccc(Cl)c(c1)c2cc(Cl)cc(Cl)c2Cl,-7.8201,0.0,1,G1,326.437,6.620600000000001,76.928,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.716933436432465,577.348938365776,1,7742,training
-B-4129,"2,2',3,3',5,6'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H,UUTNFLRSJBQQJM-UHFFFAOYSA-N,Clc1cc(Cl)c(Cl)c(c1)c2c(Cl)ccc(Cl)c2Cl,-7.8218,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.30809468685104,2.81020763157126,620.4500798683472,1,7742,training
-B-4130,"2,2',3,3',4,5-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-7-3-1-2-5(9(7)15)6-4-8(14)11(17)12(18)10(6)16/h1-4H,VQQKIXKPMJTUMP-UHFFFAOYSA-N,Clc1cccc(c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-8.4206,0.2898637074365962,3,G5,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.7606300611154557,620.4500798683472,1,7742,training
-B-4131,benzamide,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",KXDAEFPNCMNJSK-UHFFFAOYSA-N,NC(=O)c1ccccc1,-0.953,0.0,1,G1,121.13899999999995,0.7855000000000001,34.95990000000001,9.0,1.0,1.0,2.0,1.0,46.0,1.0,0.0,0.0,1.0,43.09,53.29775803095004,2.981454614041131,205.415952604261,1,7742,training
-B-4132,"2-methyl-1,4-naphthoquinone","InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",MJVAVZPDRWSRRC-UHFFFAOYSA-N,CC1=CC(=O)c2ccccc2C1=O,-3.0319,0.01905,2,G3,172.18299999999996,2.0119,48.86000000000002,13.0,2.0,0.0,2.0,0.0,64.0,1.0,0.0,1.0,2.0,34.14,75.88372370585405,2.690389534648589,427.4713488019866,1,7742,training
-B-4136,alpha-chlorotoluene,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",KCXMKQUNVWSEMD-UHFFFAOYSA-N,ClCc1ccccc1,-2.3822,0.0,1,G1,126.58599999999996,2.4254000000000007,35.99900000000001,8.0,0.0,0.0,1.0,1.0,42.0,1.0,0.0,0.0,1.0,0.0,54.09961146077524,2.8320858350070908,145.73281445033504,1,7742,training
-B-4138,thioanisole,"InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",HNKJADCVZUBCPG-UHFFFAOYSA-N,CSc1ccccc1,-2.39,1.3520747843999998,2,G2,124.20799999999996,2.4085,38.22300000000001,8.0,1.0,0.0,1.0,1.0,42.0,1.0,0.0,0.0,1.0,0.0,53.91945525925882,2.8320858350070908,145.73281445033504,1,7742,training
-B-4140,formanilide,"InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)",DYDNPESBYVVLBO-UHFFFAOYSA-N,O=CNc1ccccc1,-0.6785,0.0,1,G1,121.13899999999995,1.2549,36.12870000000001,9.0,1.0,1.0,2.0,2.0,46.0,1.0,0.0,0.0,1.0,29.1,53.50772951754537,2.719528532842932,183.367456039361,1,7742,training
-B-4141,phenylisothiocyanate,InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H,QKFJKGMPGYROCL-UHFFFAOYSA-N,S=C=Nc1ccccc1,-3.1772,0.0,1,G1,135.19099999999997,2.4209000000000005,41.128000000000014,9.0,2.0,0.0,2.0,1.0,44.0,1.0,0.0,0.0,1.0,12.36,59.05044796695857,2.97485801127833,223.93128368278164,1,7742,training
-B-4144,2-chloroacetanilide,"InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)",KNVQTRVKSOEHPU-UHFFFAOYSA-N,CC(=O)Nc1ccccc1Cl,-1.4001,0.0,1,G1,169.61099999999996,2.2984,45.75570000000002,11.0,1.0,1.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,29.1,70.17593785882364,2.857454153563621,272.54949758389114,1,7742,training
-B-4145,3-methylacetanilide,"InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)",ALMHSXDYCFOZQD-UHFFFAOYSA-N,CC(=O)Nc1cccc(C)c1,-2.091,0.0,1,G1,149.19299999999998,1.95342,45.48270000000002,11.0,1.0,1.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,29.1,66.2376137463386,2.7909314514807626,268.0201725709103,1,7742,training
-B-4146,2-nitroacetanilide,"InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)",BUNFNRVLMKHKIT-UHFFFAOYSA-N,CC(=O)Nc1ccccc1[N+]([O-])=O,-1.9093,0.0,1,G1,180.16299999999995,1.5531999999999997,47.40010000000001,13.0,3.0,1.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,72.24000000000001,74.52564735444179,3.0435273546341013,348.9973052375338,1,7742,training
-B-4147,benzylisothiocyanate,"InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2",MDKCFLQDBWCQCV-UHFFFAOYSA-N,S=C=NCc1ccccc1,-3.1364,0.0,1,G1,149.218,2.2894000000000005,45.17200000000002,10.0,2.0,0.0,2.0,2.0,50.0,1.0,0.0,0.0,1.0,12.36,65.41539008135518,2.6687661861354384,236.69432088304723,1,7742,training
-B-4148,"5,6,7,8-tetrahydro-2-naphthol","InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2",UMKXSOXZAXIOPJ-UHFFFAOYSA-N,Oc1ccc2CCCCc2c1,-1.9948,0.0,1,G1,148.205,2.271,44.74880000000002,11.0,1.0,1.0,1.0,0.0,58.0,1.0,0.0,1.0,2.0,20.23,66.67957417575019,2.430547558732844,265.575329132854,1,7742,training
-B-4149,"2,6-dichlorobenzamide","InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)",JHSPCUHPSIUQRB-UHFFFAOYSA-N,NC(=O)c1c(Cl)cccc1Cl,-1.8427,0.0,1,G1,190.029,2.0923,44.97990000000001,11.0,1.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,43.09,73.90429048471339,3.318913173486669,278.2420897763861,1,7742,training
-B-4150,3-methyl-4'-nitrodiphenyl ether,"InChI=1S/C13H11NO3/c1-10-3-2-4-13(9-10)17-12-7-5-11(6-8-12)14(15)16/h2-9H,1H3",DLKBRTKDSDXWNA-UHFFFAOYSA-N,Cc1cccc(Oc2ccc(cc2)[N+]([O-])=O)c1,-4.6613,0.0,1,G1,229.235,3.695520000000003,64.34940000000002,17.0,3.0,0.0,4.0,3.0,86.0,2.0,0.0,0.0,2.0,52.37,98.61996039196428,2.1635295475102483,534.6157679203478,1,7742,training
-B-4151,n-(ethylaminomethyl)benzamide,"InChI=1S/C10H14N2O/c1-2-11-8-12-10(13)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,12,13)",MUDXIWKFOCILIO-UHFFFAOYSA-N,CCNCNC(=O)c1ccccc1,-0.0749,0.0,1,G1,178.235,0.9833999999999996,52.45190000000003,13.0,2.0,2.0,3.0,4.0,70.0,1.0,0.0,0.0,1.0,41.13,78.15241804434325,2.404796656306514,258.88707266800486,1,7742,training
-B-4152,phenylpropylmethylamine,"InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",AUFSOOYCQYDGES-UHFFFAOYSA-N,CNCC(C)c1ccccc1,-1.0947,0.0,1,G1,149.237,2.0095,48.78370000000003,11.0,1.0,1.0,1.0,3.0,60.0,1.0,0.0,0.0,1.0,12.03,68.44103376069144,2.610675164103469,193.2875676035994,1,7742,training
-B-4154,azobenzene,InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,DMLAVOWQYNRWNQ-UHFFFAOYSA-N,c1ccc(cc1)N=Nc2ccccc2,-4.4544,0.2571999999999999,2,G3,182.22600000000003,4.102000000000002,57.06000000000003,14.0,2.0,0.0,2.0,2.0,68.0,2.0,0.0,0.0,2.0,24.72,82.93527517005009,2.159341417811232,365.35156717534267,1,7742,training
-B-4155,cocaine,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1",ZPUCINDJVBIVPJ-PFSRBDOWSA-N,COC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)c3ccccc3,-2.2267,0.0,1,G1,303.358,1.8676999999999997,80.34150000000005,22.0,5.0,0.0,5.0,3.0,118.0,1.0,2.0,2.0,3.0,55.84,129.7440724001059,1.7896528798720672,559.0371822548029,1,7742,training
-B-4156,imipramine,"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",BCGWQEUPMDMJNV-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2CCc3ccccc13,-4.187,0.0,1,G1,280.415,3.875000000000002,90.46900000000008,21.0,2.0,0.0,2.0,4.0,110.0,2.0,0.0,1.0,3.0,6.48,127.55692831321478,1.946085728189517,556.5202782227693,1,7742,training
-B-4164,trimethyl phosphate,"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",WVLBCYQITXONBZ-UHFFFAOYSA-N,CO[P](=O)(OC)OC,0.5526,0.0,1,G1,140.075,1.0337,28.633499999999987,8.0,4.0,0.0,5.0,3.0,50.0,0.0,0.0,0.0,0.0,44.760000000000005,48.359381619618496,3.7910098125875034,82.43699516085105,1,7742,training
-B-4167,benzylurea,"InChI=1S/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)",RJNJWHFSKNJCTB-UHFFFAOYSA-N,NC(=O)NCc1ccccc1,-0.9462,0.0,1,G1,150.18099999999998,0.8548999999999998,42.86510000000001,11.0,1.0,2.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,55.120000000000005,65.21256232895469,2.453018743531937,233.10719092921428,1,7742,training
-B-4170,benzenesulfonamide,"InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",KHBQMWCZKVMBLN-UHFFFAOYSA-N,N[S](=O)(=O)c1ccccc1,-1.5630000000000002,0.0,1,G1,157.194,0.3340000000000002,37.81520000000002,10.0,2.0,1.0,4.0,1.0,54.0,1.0,0.0,0.0,1.0,60.16,59.53206970892476,3.2186466288823383,303.7795180972205,1,7742,training
-B-4171,m-methylbenzenesulfonamide,"InChI=1S/C7H9NO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",NVZINPVISUVPHW-UHFFFAOYSA-N,Cc1cccc(c1)[S](N)(=O)=O,-1.3409,0.0,1,G1,171.22099999999998,0.6424200000000001,42.55220000000001,11.0,2.0,1.0,4.0,1.0,60.0,1.0,0.0,0.0,1.0,60.16,65.89701182332136,3.2779105845781125,356.4582525456591,1,7742,training
-B-4173,"p,p'-ddt","InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",YVGGHNCTFXOJCH-UHFFFAOYSA-N,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-7.8092,0.3860360993482344,4,G5,354.491,6.495500000000002,85.03700000000002,19.0,0.0,0.0,5.0,2.0,100.0,2.0,0.0,0.0,2.0,0.0,136.73471268876256,2.4741168126302453,494.04416142195936,1,7742,training
-B-4174,fenthion,"InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3",PNVJTZOFSHSLTO-UHFFFAOYSA-N,CO[P](=S)(OC)Oc1ccc(SC)c(C)c1,-4.5695,0.0,1,G1,278.335,3.6130200000000015,71.89100000000003,16.0,5.0,0.0,6.0,5.0,90.0,1.0,0.0,0.0,1.0,27.69,105.73484539418226,2.905013649037325,401.05065730513206,1,7742,training
-B-4176,dimethoate,"InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)",MCWXGJITAZMZEV-UHFFFAOYSA-N,CNC(=O)CS[P](=S)(OC)OC,-0.9624,0.1112,2,G3,229.263,0.9829,54.82770000000003,12.0,5.0,1.0,7.0,5.0,72.0,0.0,0.0,0.0,0.0,47.56,81.30244672165102,3.89250063709835,191.13235378876152,1,7742,training
-B-4179,"p,p'-dde",InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H,UCNVFOCBFJOQAL-UHFFFAOYSA-N,Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2,-6.9004,0.7597999999999998,2,G2,318.03,6.187900000000002,80.63200000000002,18.0,0.0,0.0,4.0,2.0,92.0,2.0,0.0,0.0,2.0,0.0,125.74184342969664,2.509573119451596,516.2479162169986,1,7742,training
-B-4184,"2,4-dichlorophenoxyacetic acid","InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",OVSKIKFHRZPJSS-UHFFFAOYSA-N,OC(=O)COc1ccc(Cl)cc1Cl,-2.5139,0.16805,2,G3,221.039,2.4568000000000003,49.59280000000002,13.0,2.0,1.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,84.83712088380017,2.7194415184626908,325.1652197817895,1,7742,training
-B-4186,dichlofenthion,"InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3",WGOWCPGHOCIHBW-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1ccc(Cl)cc1Cl,-6.1094,0.0,1,G1,315.158,4.669700000000003,74.62700000000002,17.0,4.0,0.0,7.0,6.0,96.0,1.0,0.0,0.0,1.0,27.69,116.21826782258036,2.893401560930084,418.0120791427407,1,7742,training
-B-4187,chlorpropham,"InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)",CWJSHJJYOPWUGX-UHFFFAOYSA-N,CC(C)OC(=O)Nc1cccc(Cl)c1,-3.3804,0.0,1,G1,213.664,3.2969000000000017,56.691700000000026,14.0,2.0,1.0,4.0,2.0,76.0,1.0,0.0,0.0,1.0,38.33,88.01936731712375,2.5599256739669265,325.6529664102151,1,7742,training
-B-4188,fenuron,"InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)",XXOYNJXVWVNOOJ-UHFFFAOYSA-N,CN(C)C(=O)Nc1ccccc1,-1.6101,0.1108332180450528,3,G5,164.208,1.7801,49.14770000000003,12.0,1.0,1.0,3.0,1.0,64.0,1.0,0.0,0.0,1.0,32.34,71.99744741654196,2.5897829796017806,256.4908622767174,1,7742,training
-B-4189,"dcip  (2,2'-oxybis-1-chloropropane)","InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3",QCFYJCYNJLBDRT-UHFFFAOYSA-N,CC(CCl)OC(C)CCl,-2.0027,0.0,1,G1,171.06699999999998,2.2576,41.44900000000001,9.0,1.0,0.0,3.0,4.0,56.0,0.0,0.0,0.0,0.0,9.23,66.2840392830828,3.2230469044906185,60.07820003461551,1,7742,training
-B-4190,dicofol,"InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H",UOAMTSKGCBMZTC-UHFFFAOYSA-N,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-5.6657,0.1088500000000003,2,G3,370.49,5.599500000000002,86.1928,20.0,1.0,1.0,6.0,2.0,106.0,2.0,0.0,0.0,2.0,20.23,141.52894644095858,2.622374710790276,540.9564823741972,1,7742,training
-B-4192,dichlorprop,"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)",MZHCENGPTKEIGP-UHFFFAOYSA-N,CC(Oc1ccc(Cl)cc1Cl)C(O)=O,-2.8271,0.18855,2,G3,235.066,2.845300000000001,54.18780000000002,14.0,2.0,1.0,5.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,91.2020629981968,2.817664884623791,351.9103452953617,1,7742,training
-B-4193,malathion,"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3",JXSJBGJIGXNWCI-UHFFFAOYSA-N,CCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC,-3.3637,0.0,1,G1,330.3640000000001,2.1218000000000004,77.56500000000004,19.0,8.0,0.0,9.0,9.0,112.0,0.0,0.0,0.0,0.0,71.06,121.9659076690836,4.80781070887242,340.9115786798855,1,7742,training
-B-4195,isopropyl phenyl carbamate,"InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)",VXPLXMJHHKHSOA-UHFFFAOYSA-N,CC(C)OC(=O)Nc1ccccc1,-3.0005,0.0,1,G1,179.21900000000002,2.6435000000000013,51.68170000000003,13.0,2.0,1.0,3.0,2.0,70.0,1.0,0.0,0.0,1.0,38.33,77.71610109024209,2.45867389842926,269.5130516555259,1,7742,training
-B-4198,phorate,"InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3",BULVZWIRKLYCBC-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCSCC,-3.7166,0.1967000000000001,2,G3,260.386,3.727700000000003,68.12700000000004,13.0,5.0,0.0,6.0,8.0,80.0,0.0,0.0,0.0,0.0,18.46,94.44405669215767,3.845934399891641,155.81664443119072,1,7742,training
-B-4199,disulfoton,"InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3",DOFZAZXDOSGAJZ-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCCSCC,-4.2262,0.0,1,G1,274.413,3.770200000000002,72.99400000000004,14.0,5.0,0.0,6.0,9.0,86.0,0.0,0.0,0.0,0.0,18.46,100.80899880655429,3.7767972529836142,167.96932691749925,1,7742,training
-B-4200,ronnel,"InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3",JHJOOSLFWRRSGU-UHFFFAOYSA-N,CO[P](=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,-5.5072,0.718787225509438,3,G4,321.549,4.542900000000002,70.40300000000002,16.0,4.0,0.0,8.0,4.0,90.0,1.0,0.0,0.0,1.0,27.69,113.7916498206688,3.0637668536422646,432.7818664107583,1,7742,training
-B-4201,dmpa,"InChI=1S/C10H14Cl2NO2PS/c1-7(2)13-16(17,14-3)15-10-5-4-8(11)6-9(10)12/h4-7H,1-3H3,(H,13,17)",PJFGPJQBWSEWKX-UHFFFAOYSA-N,CO[P](=S)(NC(C)C)Oc1ccc(Cl)cc1Cl,-4.7982,0.0,1,G1,314.174,4.241100000000003,76.65570000000002,17.0,3.0,1.0,7.0,5.0,96.0,1.0,0.0,0.0,1.0,30.49,116.6241238943123,2.908672062473614,442.31411626963074,1,7742,training
-B-4204,paraoxon,"InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",WYMSBXTXOHUIGT-UHFFFAOYSA-N,CCO[P](=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O,-2.0594,0.0,1,G1,275.19700000000006,3.154700000000002,64.58290000000002,18.0,6.0,0.0,8.0,7.0,100.0,1.0,0.0,0.0,1.0,87.9,104.43439366257893,2.809298823967879,436.1860559450845,1,7742,training
-B-4205,trichloronate,"InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3",ANIAQSUBRGXWLS-UHFFFAOYSA-N,CCO[P](=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,-5.7524,0.0,1,G1,333.60400000000004,5.391500000000002,78.55200000000002,17.0,3.0,0.0,7.0,5.0,96.0,1.0,0.0,0.0,1.0,18.46,121.32131856182788,3.0183375639003995,453.4223051170544,1,7742,training
-B-4206,diuron,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.7443,1.227163939382309,5,G4,233.098,3.0869000000000018,59.167700000000025,14.0,1.0,1.0,5.0,1.0,76.0,1.0,0.0,0.0,1.0,32.34,92.6039798703053,2.781208374094021,352.6652327975252,1,7742,training
-B-4207,linuron,"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XKJMBINCVNINCA-UHFFFAOYSA-N,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.5213,0.0353499999999999,2,G3,249.097,3.0185000000000013,60.252700000000026,15.0,2.0,1.0,6.0,2.0,82.0,1.0,0.0,0.0,1.0,41.57,97.67156359929017,2.7296891226311293,371.1300188482176,1,7742,training
-B-4208,chlorfenvinphos,"InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-",FSAVDKDHPDSCTO-WQLSENKSSA-N,CCO[P](=O)(OCC)OC(=C\Cl)/c1ccc(Cl)cc1Cl,-3.4624,0.0,1,G1,359.5730000000001,5.728300000000004,82.23550000000003,20.0,4.0,0.0,8.0,7.0,112.0,1.0,0.0,0.0,1.0,44.760000000000005,132.7314978173331,3.047340264774044,523.4337618117596,1,7742,training
-B-4209,3-chloro-dimethyl parathion,"InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3",NZNRRXXETLSZRO-UHFFFAOYSA-N,CO[P](=S)(OC)Oc1ccc(c(Cl)c1)[N+]([O-])=O,-3.8717,0.0,1,G1,297.656,3.144300000000002,67.0374,17.0,6.0,0.0,9.0,5.0,94.0,1.0,0.0,0.0,1.0,70.83000000000001,107.83809308940526,2.989649487124908,474.98338445956347,1,7742,training
-B-4210,neburon,"InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)",CCGPUGMWYLICGL-UHFFFAOYSA-N,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-4.7584,0.0057999999999998,2,G3,275.179,4.257200000000004,73.01870000000004,17.0,1.0,1.0,5.0,4.0,94.0,1.0,0.0,0.0,1.0,32.34,111.69880621349512,2.579597123413285,396.0920604590611,1,7742,training
-B-4211,o-butyl carbamate,"InChI=1S/C5H11NO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H2,6,7)",SKKTUOZKZKCGTB-UHFFFAOYSA-N,CCCCOC(N)=O,-0.6571,0.01167800755,2,G3,117.148,0.8818000000000001,30.44339999999999,8.0,2.0,1.0,3.0,3.0,48.0,0.0,0.0,0.0,0.0,52.32,48.81397751197934,2.822354554248032,72.82892142331043,1,7742,training
-B-4212,o-methyl carbamate,"InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)",GTCAXTIRRLKXRU-UHFFFAOYSA-N,COC(N)=O,0.964,0.0,1,G1,75.067,-0.2884999999999999,16.5924,5.0,2.0,1.0,3.0,0.0,30.0,0.0,0.0,0.0,0.0,52.32,29.71915116878952,2.847378923087672,42.91260938324327,1,7742,training
-B-4213,o-propylcarbamate,"InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)",YNTOKMNHRPSGFU-UHFFFAOYSA-N,CCCOC(N)=O,-0.1302,0.0,1,G1,103.121,0.4917000000000001,25.826399999999992,7.0,2.0,1.0,3.0,2.0,42.0,0.0,0.0,0.0,0.0,52.32,42.449035397582726,2.8219389370591843,62.710134480364864,1,7742,training
-B-4214,propanil,"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)",LFULEKSKNZEWOE-UHFFFAOYSA-N,CCC(=O)Nc1ccc(Cl)c(Cl)c1,-2.9864,0.1349358366039208,4,G5,218.083,3.3419000000000016,55.38270000000002,13.0,1.0,1.0,4.0,2.0,70.0,1.0,0.0,0.0,1.0,29.1,86.84414620010195,2.793568433647237,325.3907822709722,1,7742,training
-B-4217,carbophenothion-methyl,"InChI=1S/C9H12ClO2PS3/c1-11-13(14,12-2)16-7-15-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3",OUCCVXVYGFBXSV-UHFFFAOYSA-N,CO[P](=S)(OC)SCSc1ccc(Cl)cc1,-5.2939,0.0,1,G1,314.821,4.640100000000003,78.07000000000004,16.0,5.0,0.0,7.0,6.0,90.0,1.0,0.0,0.0,1.0,18.46,114.34464866751698,2.409952515150928,363.5217766799077,1,7742,training
-B-4219,n-methyl-m-tolylcarbamate,"InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)",VOEYXMAFNDNNED-UHFFFAOYSA-N,CNC(=O)Oc1cccc(C)c1,-1.803,0.0,1,G1,165.19199999999998,1.71322,46.26270000000002,12.0,2.0,1.0,3.0,1.0,64.0,1.0,0.0,0.0,1.0,38.33,71.35115897584546,2.6942943035683435,283.61195376207496,1,7742,training
-B-4221,chlorothanonil,InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,CRQQGFGUEAVUIL-UHFFFAOYSA-N,Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl,-5.6466,0.630481220092152,3,G4,265.914,4.043560000000001,55.912000000000006,14.0,2.0,0.0,6.0,0.0,70.0,1.0,0.0,0.0,1.0,47.58,100.1595116187543,3.7817196239994977,440.5804759440678,1,7742,training
-B-4222,epn,"InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3",AIGRXSNSLVJMEA-UHFFFAOYSA-N,CCO[P](=S)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2,-5.0169,0.0,1,G1,323.31000000000006,3.645100000000002,85.71140000000001,21.0,5.0,0.0,7.0,6.0,110.0,2.0,0.0,0.0,2.0,61.6,127.39170558095353,2.278597130020676,660.4340420045148,1,7742,training
-B-4223,bromophos,"InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3",NYQDCVLCJXRDSK-UHFFFAOYSA-N,CO[P](=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,-6.0864,1.0632,2,G2,366.0,4.652000000000002,73.09300000000002,16.0,4.0,0.0,8.0,4.0,90.0,1.0,0.0,0.0,1.0,27.69,117.35593119942848,3.0637668536422646,435.5367539129217,1,7742,training
-B-4224,fluometuron,"InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)",RZILCCPWPBTYDO-UHFFFAOYSA-N,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,-3.4365,0.0609587074733803,3,G5,232.205,2.7989000000000006,54.14970000000002,16.0,1.0,1.0,6.0,1.0,88.0,1.0,0.0,0.0,1.0,32.34,90.85899573971729,2.8751990386596566,387.8956862132586,1,7742,training
-B-4226,solan,"InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)",WGVWLKXZBUVUAM-UHFFFAOYSA-N,CCCC(C)C(=O)Nc1ccc(C)c(Cl)c1,-4.4503,0.0,1,G1,239.746,4.023120000000003,68.89070000000004,16.0,1.0,1.0,3.0,4.0,88.0,1.0,0.0,0.0,1.0,29.1,102.00064843080668,2.658540869183674,376.1953853570544,1,7742,training
-B-4229,3-i-pr-5-mephenyl-n-me carbamate,"InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)",DTAPQAJKAFRNJB-UHFFFAOYSA-N,CNC(=O)Oc1cc(C)cc(c1)C(C)C,-3.3575,0.0,1,G1,207.273,2.8366200000000017,60.35170000000004,15.0,2.0,1.0,3.0,2.0,82.0,1.0,0.0,0.0,1.0,38.33,90.44598531903527,2.933366964265961,358.6397938525446,1,7742,training
-B-4230,n-methyl-2-isopropylphenylcarbam,"InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)",QBSJMKIUCUGGNG-UHFFFAOYSA-N,CNC(=O)Oc1ccccc1C(C)C,-2.6841,0.08945,2,G3,193.246,2.528200000000001,55.61470000000004,14.0,2.0,1.0,3.0,2.0,76.0,1.0,0.0,0.0,1.0,38.33,84.08104320463868,2.8972633792489466,320.8184995540784,1,7742,training
-B-4231,cyanophos,"InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3",SCKHCCSZFPSHGR-UHFFFAOYSA-N,CO[P](=S)(OC)Oc1ccc(cc1)C#N,-3.7232,0.0,1,G1,243.224,2.4543800000000005,60.08800000000002,15.0,5.0,0.0,6.0,4.0,80.0,1.0,0.0,0.0,1.0,51.48,93.63937293588911,2.8184686840890385,404.3607878340687,1,7742,training
-B-4232,"3,5-Xylyl methylcarbamate","InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)",CVQODEWAPZVVBU-UHFFFAOYSA-N,CNC(=O)Oc1cc(C)cc(C)c1,-2.5813,0.0,1,G1,179.219,2.02164,50.999700000000026,13.0,2.0,1.0,3.0,1.0,70.0,1.0,0.0,0.0,1.0,38.33,77.71610109024208,2.8277507114795024,300.4508263350793,1,7742,training
-B-4233,metobromuron,"InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",WLFDQEVORAMCIM-UHFFFAOYSA-N,CON(C)C(=O)Nc1ccc(Br)cc1,-2.895,0.0,1,G1,259.10299999999995,2.4742000000000006,57.932700000000025,14.0,2.0,1.0,5.0,2.0,76.0,1.0,0.0,0.0,1.0,41.57,90.9325787511682,2.604870971658759,313.0929223461079,1,7742,training
-B-4235,abate,"InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3",WWJZWCUNLNYYAU-UHFFFAOYSA-N,CO[P](=S)(OC)Oc1ccc(Sc2ccc(O[P](=S)(OC)OC)cc2)cc1,-6.2375,0.4762500000000003,2,G3,466.47900000000016,5.630000000000004,114.869,27.0,9.0,0.0,11.0,10.0,148.0,2.0,0.0,0.0,2.0,55.38000000000001,173.5125033919799,2.00995144064202,743.5541844393116,1,7742,training
-B-4236,buturon,"InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)",BYYMILHAKOURNM-UHFFFAOYSA-N,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,-3.8971,0.0,1,G1,236.702,2.825400000000001,66.52870000000003,16.0,1.0,1.0,4.0,2.0,84.0,1.0,0.0,0.0,1.0,32.34,100.39476537847274,2.648497145709761,408.0220914064312,1,7742,training
-B-4239,bromophos ethyl,"InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3",KWGUFOITWDSNQY-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,-5.9521,0.0,1,G1,394.054,5.432200000000004,82.32700000000003,18.0,4.0,0.0,8.0,6.0,102.0,1.0,0.0,0.0,1.0,27.69,130.0858154282217,3.006125183376143,462.6811684429212,1,7742,training
-B-4240,monalide,"InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)",KXGYBSNVFXBPNO-UHFFFAOYSA-N,CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1,-4.0218,0.0,1,G1,239.746,4.104800000000003,68.77070000000005,16.0,1.0,1.0,3.0,4.0,88.0,1.0,0.0,0.0,1.0,29.1,102.00064843080672,2.671180989183102,356.7002728592179,1,7742,training
-B-4241,propaphos,"InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3",PWYIUEFFPNVCMW-UHFFFAOYSA-N,CCCO[P](=O)(OCCC)Oc1ccc(SC)cc1,-3.3865,0.0,1,G1,304.348,4.748600000000004,78.94350000000006,19.0,5.0,0.0,6.0,9.0,108.0,1.0,0.0,0.0,1.0,44.760000000000005,118.9993543086342,2.7112591144821527,395.60917321427945,1,7742,training
-B-4242,cyanofenphos,"InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3",LRNJHZNPJSPMGK-UHFFFAOYSA-N,CCO[P](=S)(Oc1ccc(cc1)C#N)c2ccccc2,-5.7037,0.0,1,G1,303.32300000000004,3.6085800000000017,83.77200000000003,20.0,4.0,0.0,5.0,5.0,102.0,2.0,0.0,0.0,2.0,42.25,123.49625165431908,2.294205282611584,649.8237729942598,1,7742,training
-B-4243,terbufos,"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3",XLNZEKHULJKQBA-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCSC(C)(C)C,-4.755,0.2374999999999998,2,G3,288.44,4.506300000000004,77.33900000000004,15.0,5.0,0.0,6.0,7.0,92.0,0.0,0.0,0.0,0.0,18.46,107.17394092095088,4.018684248799224,205.8932213932792,1,7742,training
-B-4244,chlorbromuron,"InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",NLYNUTMZTCLNOO-UHFFFAOYSA-N,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,-3.9236,0.0,1,G1,293.548,3.127600000000002,62.94270000000002,15.0,2.0,1.0,6.0,2.0,82.0,1.0,0.0,0.0,1.0,41.57,101.23584497804984,2.7296891226311293,373.1300188482176,1,7742,training
-B-4245,chlortoluron,"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",JXCGFZXSOMJFOA-UHFFFAOYSA-N,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,-3.4826,0.4049001962075208,3,G5,212.68,2.741920000000001,58.89470000000003,14.0,1.0,1.0,4.0,1.0,76.0,1.0,0.0,0.0,1.0,32.34,88.66565575782023,2.781208374094021,349.9752768616324,1,7742,training
-B-4246,edifenphos,"InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3",AWZOLILCOUMRDG-UHFFFAOYSA-N,CCO[P](=O)(Sc1ccccc1)Sc2ccccc2,-3.3305,0.0,1,G1,310.38000000000005,5.715600000000004,83.83050000000004,19.0,4.0,0.0,5.0,6.0,100.0,2.0,0.0,0.0,2.0,26.3,121.45158623904923,2.156886975278886,500.3871268499786,1,7742,training
-B-4247,iodofenphos,"InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3",LFVLUOAHQIVABZ-UHFFFAOYSA-N,CO[P](=S)(OC)Oc1cc(Cl)c(I)cc1Cl,-6.6160000000000005,0.0,1,G1,413.0,4.494100000000002,78.11000000000001,16.0,4.0,0.0,8.0,4.0,90.0,1.0,0.0,0.0,1.0,27.69,122.75022171483076,3.0637668536422646,435.5367539129217,1,7742,training
-B-4249,leptophos,"InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3",CVRALZAYCYJELZ-UHFFFAOYSA-N,CO[P](=S)(Oc1cc(Cl)c(Br)cc1Cl)c2ccccc2,-7.1379,0.9443370878852294,3,G4,412.07200000000006,5.416100000000004,92.16,20.0,3.0,0.0,7.0,4.0,106.0,2.0,0.0,0.0,2.0,18.46,140.84786780346175,2.410608615324308,666.9207739501664,1,7742,training
-B-4250,fenamiphos,"InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)",ZCJPOPBZHLUFHF-UHFFFAOYSA-N,CCO[P](=O)(NC(C)C)Oc1ccc(SC)c(C)c1,-2.9648,0.0673999999999999,2,G3,303.36400000000003,4.238320000000003,81.09220000000005,19.0,4.0,1.0,6.0,7.0,108.0,1.0,0.0,0.0,1.0,47.56,119.40521038036616,2.9018753958305568,465.20159328759047,1,7742,training
-B-4252,isofenphos,"InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)",HOQADATXFBOEGG-UHFFFAOYSA-N,CCO[P](=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,-4.1939,0.0,1,G1,345.4010000000002,3.8896000000000033,91.80420000000004,22.0,5.0,1.0,7.0,8.0,124.0,1.0,0.0,0.0,1.0,56.790000000000006,137.11736934208267,3.0495345127413174,548.098914116059,1,7742,training
-B-4253,iprobenfos,"InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3",FCOAHACKGGIURQ-UHFFFAOYSA-N,CC(C)O[P](=O)(OC(C)C)SCc1ccccc1,-2.8579,0.0,1,G1,288.349,4.877900000000004,77.78550000000006,18.0,4.0,0.0,5.0,7.0,102.0,1.0,0.0,0.0,1.0,35.53,113.5477234441186,2.640460092253913,378.48264694846,1,7742,training
-B-4254,thiobencarb,"InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3",QHTQREMOGMZHJV-UHFFFAOYSA-N,CCN(CC)C(=O)SCc1ccc(Cl)cc1,-3.9641,0.01705,2,G3,257.786,4.035000000000004,71.06400000000004,16.0,2.0,0.0,4.0,4.0,88.0,1.0,0.0,0.0,1.0,20.31,105.96878782837068,2.4492413621653952,335.3769263952092,1,7742,training
-B-4258,fenvalerate,"InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3",NYPJDWWKZLNGGM-UHFFFAOYSA-N,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3,-7.2429,0.5385500000000003,2,G2,419.908,6.679980000000006,116.43500000000004,30.0,4.0,0.0,5.0,7.0,152.0,3.0,0.0,0.0,3.0,59.32000000000001,181.1846447998092,1.7833639861151818,1026.2643155669198,1,7742,training
-B-4260,propylamine,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",WGYKZJWCGVVSQN-UHFFFAOYSA-N,CCCN,1.2283,0.0,1,G1,59.11199999999999,0.3551000000000001,19.345400000000005,4.0,1.0,1.0,1.0,1.0,26.0,0.0,0.0,0.0,0.0,26.02,26.809025953635484,1.9747448713915892,5.245112497836532,1,7742,training
-B-4265,n-nitrosodimethylamine,InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,UMFJAHHVKNCGLG-UHFFFAOYSA-N,CN(C)N=O,1.1303,0.0,1,G1,74.083,0.2293999999999999,19.482,5.0,2.0,0.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,32.67,30.528894816894983,2.825749368745867,34.62919048309069,1,7742,training
-B-4271,"2,3-dimethylpyridine","InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",HPYNZHMRTTWQTB-UHFFFAOYSA-N,Cc1cccnc1C,0.0938,0.1456,2,G3,107.156,1.69844,33.71099999999999,8.0,1.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,12.89,49.38093532923669,3.134861511345448,160.49662946459569,1,7742,training
-B-4272,"2,4-dimethylpyridine","InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",JYYNAJVZFGKDEQ-UHFFFAOYSA-N,Cc1ccnc(C)c1,0.4471,0.0547052912330141,3,G5,107.156,1.69844,33.71099999999999,8.0,1.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,12.89,49.380935329236685,3.077660437970554,164.24662946459569,1,7742,training
-B-4273,"2,5-dimethylpyridine","InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",XWKFPIODWVPXLX-UHFFFAOYSA-N,Cc1ccc(C)nc1,-0.03,0.2155,2,G3,107.156,1.69844,33.71099999999999,8.0,1.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,12.89,49.38093532923669,3.0324555320336755,143.24662946459569,1,7742,training
-B-4274,"3,4-dimethylpyridine","InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",NURQLCJSMXZBPC-UHFFFAOYSA-N,Cc1ccncc1C,-0.314,0.3365,2,G3,107.156,1.69844,33.71099999999999,8.0,1.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,12.89,49.38093532923669,3.134861511345448,160.49662946459569,1,7742,training
-B-4275,"3,5-dimethylpyridine","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",HWWYDZCSSYKIAD-UHFFFAOYSA-N,Cc1cncc(C)c1,-0.5115,0.44575,2,G3,107.15599999999998,1.69844,33.71099999999999,8.0,1.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,12.89,49.380935329236685,3.077660437970554,164.24662946459569,1,7742,training
-B-4276,2-vinylpyridine,"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2",KGIGUEBEKRSTEW-UHFFFAOYSA-N,C=Cc1ccccn1,-0.5824,0.0,1,G1,105.14,1.7246,34.328,8.0,1.0,0.0,1.0,1.0,40.0,1.0,0.0,0.0,1.0,12.89,48.69133229705243,2.991046914684621,167.00151696675914,1,7742,training
-B-4277,4-vinylpyridine,"InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2",KFDVPJUYSDEJTH-UHFFFAOYSA-N,C=Cc1ccncc1,-0.5579,0.0,1,G1,105.14,1.7246,34.328,8.0,1.0,0.0,1.0,1.0,40.0,1.0,0.0,0.0,1.0,12.89,48.69133229705243,2.991046914684621,167.00151696675914,1,7742,training
-B-4278,"2,2-bipyridine",InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,ROFVEXUMMXZLPA-UHFFFAOYSA-N,c1ccc(nc1)c2ccccn2,-1.4206,0.0,1,G1,156.188,2.1435999999999997,47.46800000000002,12.0,2.0,0.0,2.0,1.0,58.0,2.0,0.0,0.0,2.0,25.78,70.927793287454,2.457149480139045,305.2315895504568,1,7742,training
-B-4279,"4,4'-dipyridyl",InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,MWVTWFVJZLCBMC-UHFFFAOYSA-N,c1cc(ccn1)c2ccncc2,-1.5376,0.0,1,G1,156.188,2.1435999999999997,47.468000000000025,12.0,2.0,0.0,2.0,1.0,58.0,2.0,0.0,0.0,2.0,25.78,70.92779328745402,2.4571494801390448,305.2315895504568,1,7742,training
-B-4280,"1,7-phenanthroline",InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H,OZKOMUDCMCEDTM-UHFFFAOYSA-N,c1cnc2c(c1)ccc3ncccc23,-2.6806,0.0,1,G1,180.21,2.7830000000000004,57.044000000000025,14.0,2.0,0.0,2.0,0.0,66.0,3.0,0.0,0.0,3.0,25.78,81.2340281448604,2.610318687415942,547.2925174892929,1,7742,training
-B-4281,acridine,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,DZBUGLKDJFMEHC-UHFFFAOYSA-N,c1ccc2nc3ccccc3cc2c1,-3.6691,0.0,1,G1,179.22199999999998,3.3880000000000017,59.24900000000002,14.0,1.0,0.0,1.0,0.0,66.0,3.0,0.0,0.0,3.0,12.89,82.0143801639139,2.5237326453890008,493.95635116211264,1,7742,training
-B-4282,benzo(f)quinoline,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,HCAUQPZEWLULFJ-UHFFFAOYSA-N,c1ccc2c(c1)ccc3ncccc23,-3.3574,0.0087000000000001,2,G3,179.22199999999998,3.388000000000001,59.24900000000002,14.0,1.0,0.0,1.0,0.0,66.0,3.0,0.0,0.0,3.0,12.89,82.0143801639139,2.610318687415942,544.2063511621126,1,7742,training
-B-4284,isoquinoline,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,AWJUIBRHMBBTKR-UHFFFAOYSA-N,c1ccc2cnccc2c1,-1.456,0.0396232400341491,3,G5,129.16199999999998,2.2348,41.743000000000016,10.0,1.0,0.0,1.0,0.0,48.0,2.0,0.0,0.0,2.0,12.89,59.33271563217868,2.888051601657992,275.7051383449476,1,7742,training
-B-4285,"2,2'-biquinoline",InChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H,WPTCSQBWLUUYDV-UHFFFAOYSA-N,c1ccc2nc(ccc2c1)c3ccc4ccccc4n3,-5.4002,0.0,1,G1,256.308,4.450000000000003,82.48000000000005,20.0,2.0,0.0,2.0,1.0,94.0,4.0,0.0,0.0,4.0,25.78,116.29112235092444,1.910516242744683,835.5299589568695,1,7742,training
-B-4286,phthalazine,InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H,LFSXCDWNBUNEEM-UHFFFAOYSA-N,c1ccc2cnncc2c1,-0.4155,0.0,1,G1,130.15,1.6297999999999997,39.53800000000001,10.0,2.0,0.0,2.0,0.0,48.0,2.0,0.0,0.0,2.0,25.78,58.52081718152992,2.888051601657992,278.23446335792846,1,7742,training
-B-4287,diazinon,"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",FHIVAFMUCKRCQO-UHFFFAOYSA-N,CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C,-3.8813,0.1206499999999999,2,G3,304.35200000000003,3.5847200000000026,79.02300000000004,19.0,6.0,0.0,7.0,7.0,108.0,1.0,0.0,0.0,1.0,53.47,119.51079978829642,2.9903765648588534,458.2877596147708,1,7742,training
-B-4289,"phenol,2,2'-methylenebis 4-chloro-","InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2",MDNWOSOZYLHTCG-UHFFFAOYSA-N,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,-3.9528,0.0,1,G1,269.127,3.9954000000000014,69.03960000000002,17.0,2.0,2.0,4.0,2.0,88.0,2.0,0.0,0.0,2.0,40.46,109.048439398113,2.370227579270102,503.6108804181844,1,7742,training
-B-4292,4-hexylresorcinol,"InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3",WFJIVOKAWHGMBH-UHFFFAOYSA-N,CCCCCCc1ccc(O)cc1O,-2.5895,0.0734016679,2,G3,194.274,3.2206000000000023,57.617600000000046,14.0,2.0,2.0,2.0,5.0,78.0,1.0,0.0,0.0,1.0,40.46,85.20952331026865,2.4244942240332854,281.65026016439094,1,7742,training
-B-4294,Diethylstilbestrol,"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+",RGLYKWWBQGJZGM-ISLYRVAYSA-N,CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2,-4.3495,0.1397499999999998,2,G3,268.35599999999994,4.828600000000004,83.60960000000004,20.0,2.0,2.0,2.0,4.0,104.0,2.0,0.0,0.0,2.0,40.46,119.57701448414844,2.521517738794992,536.8202783238603,1,7742,training
-B-4298,"3,3'-dichlorobenzidine","InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2",HUWXDEQWWKGHRV-UHFFFAOYSA-N,Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2,-4.912,0.0,1,G1,253.132,3.8248000000000006,70.7228,16.0,2.0,2.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,52.04,103.77481117334976,2.5020803743746223,489.037124074059,1,7742,training
-B-4301,"1,4-benzenediamine","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",CBCKQZAAMUWICA-UHFFFAOYSA-N,Nc1ccc(N)cc1,-0.4658,0.0600459024080357,4,G5,108.144,0.8510000000000002,35.2668,8.0,2.0,2.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,52.04,48.11118451352239,3.0324555320336755,145.38833891467198,1,7742,training
-B-4303,"3,3'-dimethoxybenzidine","InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3",JRBJSXQPQWSCCF-UHFFFAOYSA-N,COc1cc(ccc1N)c2ccc(N)c(OC)c2,-3.6098,0.0,1,G1,244.294,2.535200000000001,73.80680000000004,18.0,4.0,2.0,4.0,3.0,94.0,2.0,0.0,0.0,2.0,70.5,106.1252534073934,2.480232986164691,516.2156041118582,1,7742,training
-B-4304,p-methylsulfonyltoluene,"InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3",YYDNBUBMBZRNQQ-UHFFFAOYSA-N,Cc1ccc(cc1)[S](C)(=O)=O,-1.9873,0.0,1,G1,170.23299999999998,1.39852,44.28880000000002,11.0,2.0,0.0,3.0,1.0,60.0,1.0,0.0,0.0,1.0,34.14,66.78668573007675,3.2015159310664942,334.8597370000623,1,7742,training
-B-4308,"l-tryptophan, n-acetyl, ethyl ester","InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17(2)10-18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9-10,14,16H,3,8H2,1-2H3/t14-/m0/s1",LYXGYFZZVMODTB-AWEZNQCLSA-N,CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C=O,-2.2709,0.0,1,G1,274.32,1.7303,76.25070000000002,20.0,3.0,1.0,5.0,6.0,106.0,2.0,0.0,0.0,2.0,62.400000000000006,117.07324597282052,2.2680320030660144,605.9393625230555,1,7742,training
-B-4310,"benzenamine, n-hydroxy-4-methyl-","InChI=1S/C7H9NO/c1-6-2-4-7(8-9)5-3-6/h2-5,8-9H,1H3",AGJOAIMUXIQLCN-UHFFFAOYSA-N,Cc1ccc(NO)cc1,-0.7894,0.0,1,G1,123.155,1.7961199999999995,36.5882,9.0,2.0,2.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,32.26,54.0944796691756,2.8815558776461354,180.61256853719752,1,7742,training
-B-4311,phenylhydroxylamine,"InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H",CKRZKMFTZCFYGB-UHFFFAOYSA-N,ONc1ccccc1,-0.4359,0.15055,2,G3,109.12799999999996,1.4876999999999998,31.8512,8.0,2.0,2.0,2.0,1.0,42.0,1.0,0.0,0.0,1.0,32.26,47.729537554779,2.8320858350070908,149.87452390041133,1,7742,training
-B-4312,disulfoton sulfoxide,"InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3",UPUGLJYNCXXUQV-UHFFFAOYSA-N,CCO[P](=S)(OCC)SCC[S](=O)CC,-1.8609,0.0,1,G1,290.41200000000003,2.785700000000001,73.54540000000004,15.0,5.0,0.0,7.0,9.0,92.0,0.0,0.0,0.0,0.0,35.53,104.06014298476494,3.95605873215453,225.1717839644164,1,7742,training
-B-4313,phorate sulfoxide,"InChI=1S/C7H17O4PS2/c1-4-10-12(8,11-5-2)13-7-14(9)6-3/h4-7H2,1-3H3",RCRHKXGEYNVPDK-UHFFFAOYSA-N,CCO[P](=O)(OCC)SC[S](=O)CC,-1.5124,0.0,1,G1,260.317,2.626800000000001,61.99990000000004,14.0,5.0,0.0,7.0,8.0,86.0,0.0,0.0,0.0,0.0,52.6,91.86488344163044,4.083350427266094,211.73533443302583,1,7742,training
-B-4314,"phosphorodithioic acid, s-[2-(et-so)et] o,o-dime","InChI=1S/C6H15O3PS3/c1-4-13(7)6-5-12-10(11,8-2)9-3/h4-6H2,1-3H3",UILALIJMTSYZSE-UHFFFAOYSA-N,CC[S](=O)CCS[P](=S)(OC)OC,-0.9137,0.0,1,G1,262.358,2.0055,64.31140000000003,13.0,5.0,0.0,7.0,7.0,80.0,0.0,0.0,0.0,0.0,35.53,91.33025875597174,3.743709894751944,201.3011575472214,1,7742,training
-B-4316,aphidan,"InChI=1S/C9H21O3PS3/c1-6-16(10)7-15-13(14,11-8(2)3)12-9(4)5/h8-9H,6-7H2,1-5H3",KOTOUBGHZHWCCJ-UHFFFAOYSA-N,CC[S](=O)CS[P](=S)(OC(C)C)OC(C)C,-2.3074,0.0,1,G1,304.4390000000001,3.5202000000000027,77.86840000000005,16.0,5.0,0.0,7.0,8.0,98.0,0.0,0.0,0.0,0.0,35.53,110.42508509916156,4.413406891838412,254.72482509951956,1,7742,training
-B-4317,terbufos sulfone,"InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3",DWZSTEUTHNUVQD-UHFFFAOYSA-N,CCO[P](=S)(OCC)SC[S](=O)(=O)C(C)(C)C,-2.8951,0.0,1,G1,320.4380000000001,3.1879000000000017,78.66780000000004,17.0,6.0,0.0,8.0,7.0,104.0,0.0,0.0,0.0,0.0,52.6,113.67622927737222,4.68408057958743,362.19242983832686,1,7742,training
-B-4318,diethyl sulfone,"InChI=1S/C4H10O2S/c1-3-7(5,6)4-2/h3-4H2,1-2H3",MBDUIEKYVPVZJH-UHFFFAOYSA-N,CC[S](=O)(=O)CC,0.0433,0.0,1,G1,122.189,0.441,30.00179999999999,7.0,2.0,0.0,3.0,2.0,44.0,0.0,0.0,0.0,0.0,34.14,44.459475752805965,3.885604643078461,112.62522105691478,1,7742,training
-B-4319,"ethane, [(iodomethyl)sulfonyl]-","InChI=1S/C3H7IO2S/c1-2-7(5,6)3-4/h2-3H2,1H3",CIYXRBRHNLTRPC-UHFFFAOYSA-N,CC[S](=O)(=O)CI,-0.9714,0.0,1,G1,234.058,0.8136000000000001,38.347800000000014,7.0,2.0,0.0,4.0,2.0,44.0,0.0,0.0,0.0,0.0,34.14,57.35637175945299,3.885604643078461,115.87033355475133,1,7742,training
-B-4320,ethyl benzenesulfonate,"InChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3",XDRMBCMMABGNMM-UHFFFAOYSA-N,CCO[S](=O)(=O)c1ccccc1,-2.1308,0.0,1,G1,186.23200000000003,1.4118000000000002,45.25380000000003,12.0,3.0,0.0,4.0,3.0,66.0,1.0,0.0,0.0,1.0,43.370000000000005,72.10923483564169,2.9915745285024826,328.580422437888,1,7742,training
-B-4321,methyl benzenesulfonate,"InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3",CZXGXYBOQYQXQD-UHFFFAOYSA-N,CO[S](=O)(=O)c1ccccc1,-1.7419,0.0,1,G1,172.205,1.0217,40.63680000000002,11.0,3.0,0.0,4.0,2.0,60.0,1.0,0.0,0.0,1.0,43.370000000000005,65.74429272124507,3.13971737739725,314.79873975447003,1,7742,training
-B-4323,"benzenamine, 4-[(4-chlorophenyl)sulfonyl]-","InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",RWIUBJDOESNTFZ-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)c2ccc(Cl)cc2,-4.1267,0.0,1,G1,267.737,2.755000000000001,67.75820000000002,17.0,3.0,1.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,60.16,104.75705263124198,2.4961289671937283,567.0601341830188,1,7742,training
-B-4324,"benzoic acid, 5-amino-2-sulfanilyl-","InChI=1S/C13H12N2O4S/c14-8-5-6-10(15)12(7-8)20(18,19)11-4-2-1-3-9(11)13(16)17/h1-7H,14-15H2,(H,16,17)",RLFQWOIZGISXEW-UHFFFAOYSA-N,Nc1ccc(N)c(c1)[S](=O)(=O)c2ccccc2C(O)=O,-1.8395,0.0,1,G1,292.31600000000003,1.3820000000000006,74.11990000000002,20.0,5.0,3.0,7.0,3.0,104.0,2.0,0.0,0.0,2.0,123.48000000000002,115.11437506800944,2.73843419417077,784.7082073607701,1,7742,training
-B-4326,"acetamide, n-[4-[(4-aminophenyl)sulfonyl]phenyl]-","InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)",WDOCBIHNYYQINH-UHFFFAOYSA-N,CC(=O)Nc1ccc(cc1)[S](=O)(=O)c2ccc(N)cc2,-3.6116,0.0,1,G1,290.344,2.06,77.05190000000003,20.0,4.0,2.0,6.0,3.0,104.0,2.0,0.0,0.0,2.0,89.26,116.89505491680534,2.344260332870976,720.0192623873418,1,7742,training
-B-4327,"carbamic acid, sulfamoyl-, 2-ethylbutyl ester","InChI=1S/C7H16N2O4S/c1-3-6(4-2)5-13-7(10)9-14(8,11)12/h6H,3-5H2,1-2H3,(H,9,10)(H2,8,11,12)",KWOASAPABPGJSS-UHFFFAOYSA-N,CCC(CC)COC(=O)N[S](N)(=O)=O,-1.7487,0.0,1,G1,224.282,0.3523000000000004,51.66290000000002,14.0,4.0,2.0,7.0,5.0,84.0,0.0,0.0,0.0,0.0,98.48999999999998,83.98987732742415,3.852857479538753,271.41438217180246,1,7742,training
-B-4328,"carbamic acid, sulfamoyl-, butyl ester","InChI=1S/C5H12N2O4S/c1-2-3-4-11-5(8)7-12(6,9)10/h2-4H2,1H3,(H,7,8)(H2,6,9,10)",GFBKOADVXIDVBA-UHFFFAOYSA-N,CCCCOC(=O)N[S](N)(=O)=O,-1.0375,0.0,1,G1,196.228,-0.2837999999999999,42.498900000000006,12.0,4.0,2.0,7.0,4.0,72.0,0.0,0.0,0.0,0.0,98.48999999999998,71.25999309863094,3.6158366979002143,235.8327748775539,1,7742,training
-B-4329,"carbamic acid, sulfamoyl-, 2-ethylhexyl ester","InChI=1S/C9H20N2O4S/c1-3-5-6-8(4-2)7-15-9(12)11-16(10,13)14/h8H,3-7H2,1-2H3,(H,11,12)(H2,10,13,14)",VBQMNYJZEYFKPQ-UHFFFAOYSA-N,CCCCC(CC)COC(=O)N[S](N)(=O)=O,-2.402,0.0,1,G1,252.336,1.1325,60.89690000000003,16.0,4.0,2.0,7.0,7.0,96.0,0.0,0.0,0.0,0.0,98.48999999999998,96.71976155621736,3.8795400003754703,302.6308462310055,1,7742,training
-B-4331,"1,3-benzodioxole-5-acetic acid, .alpha.-oxo-","InChI=1S/C9H6O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H,11,12)",VIIPQXJHKXQJKY-UHFFFAOYSA-N,OC(=O)C(=O)c1ccc2OCOc2c1,-1.1912,0.0,1,G1,194.142,0.6826,44.531300000000016,14.0,4.0,1.0,5.0,2.0,72.0,1.0,0.0,1.0,2.0,72.83,78.86476672045485,2.377297295376981,409.6633827139108,1,7742,training
-B-4332,"phenanthrene-9,10-dione",InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,YYVYAPXYZVYDHN-UHFFFAOYSA-N,O=C1C(=O)c2ccccc2c3ccccc13,-4.4435,0.0,1,G1,208.216,2.7326000000000006,60.53900000000003,16.0,2.0,0.0,2.0,0.0,76.0,2.0,0.0,1.0,3.0,34.14,92.53559460091252,2.414775645683774,556.1373359552139,1,7742,training
-B-4333,"1,3-benzenedicarboxylic acid, 2-(carboxycarbonyl)-","InChI=1S/C10H6O7/c11-7(10(16)17)6-4(8(12)13)2-1-3-5(6)9(14)15/h1-3H,(H,12,13)(H,14,15)(H,16,17)",MKKVMUPZRDPRHL-UHFFFAOYSA-N,OC(=O)C(=O)c1c(cccc1C(O)=O)C(O)=O,-0.4541,0.0,1,G1,238.151,0.3503000000000001,52.3269,17.0,4.0,3.0,7.0,4.0,88.0,1.0,0.0,0.0,1.0,128.97,93.91996123384652,3.6059006195477066,497.20599283598176,1,7742,training
-B-4335,"3-pyrazoline-5-thione, 1,3-dimethyl-2-phenyl-","InChI=1S/C11H12N2S/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3",FXJSXNAIOUCSPT-UHFFFAOYSA-N,CN1N(C(=CC1=S)C)c2ccccc2,-1.6668,0.0,1,G1,204.298,2.8537100000000013,60.31100000000003,14.0,3.0,0.0,3.0,1.0,72.0,2.0,0.0,0.0,2.0,9.86,88.39436674511529,2.685246082532517,493.75123770895794,1,7742,training
-B-4336,"S-(1,2-Dichlorovinyl)-L-cysteine","InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m0/s1",PJIHCWJOTSJIPQ-AGFFZDDWSA-N,N[C@@H](CSC(/Cl)=C/Cl)C(O)=O,-1.4895,0.0,1,G1,216.089,1.408,47.8582,11.0,3.0,2.0,6.0,4.0,64.0,0.0,0.0,0.0,0.0,63.32,78.53470548161282,3.623760116450608,173.86535284142974,1,7742,training
-B-4342,"(2,4-dimethylphenyl)phosphonic acid","InChI=1S/C8H11O3P/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)",DLXVLBCCGRQAAA-UHFFFAOYSA-N,Cc1ccc(c(C)c1)[P](O)(O)=O,-1.0938,0.0,1,G1,186.147,1.10644,47.594100000000026,12.0,1.0,2.0,4.0,1.0,66.0,1.0,0.0,0.0,1.0,57.53,71.21269526903005,3.2848383766231546,340.15625140819003,1,7742,training
-B-4345,"phosphonic acid, 1-naphthalenyl-","InChI=1S/C10H9O3P/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)",YOOYVODKUBZAPO-UHFFFAOYSA-N,O[P](O)(=O)c1cccc2ccccc12,-1.6194,0.0,1,G1,208.153,1.6427999999999996,55.62610000000004,14.0,1.0,2.0,4.0,1.0,72.0,2.0,0.0,0.0,2.0,57.53,81.16447557197205,2.8459423685999683,510.26096714460544,1,7742,training
-B-4348,furathiocarb,"InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3",HAWJXYBZNNRMNO-UHFFFAOYSA-N,CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12,-4.5412,0.0209000000000001,2,G3,382.48200000000014,4.262400000000004,100.25000000000009,26.0,6.0,0.0,8.0,6.0,144.0,1.0,0.0,1.0,2.0,68.31,158.3820896143642,1.9232440436168907,664.9815798262047,1,7742,training
-B-4349,benfuracarb,"InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3",FYZBOYWSHKHDMT-UHFFFAOYSA-N,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C,-4.7103,0.0,1,G1,410.5360000000002,4.057500000000004,109.32300000000006,28.0,7.0,0.0,8.0,8.0,156.0,1.0,0.0,1.0,2.0,68.31,171.11197384315744,1.9697921241251517,707.8365033465442,1,7742,training
-B-4350,carbosulfan,"InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3",JLQUFIHWVLZVTJ-UHFFFAOYSA-N,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12,-6.1033,0.0,1,G1,380.55400000000014,5.296100000000005,107.62000000000008,26.0,5.0,0.0,6.0,9.0,146.0,1.0,0.0,1.0,2.0,42.010000000000005,161.83690651360678,1.9767801305443369,598.7191320277816,1,7742,training
-B-4351,phenylmercuric acetate,"InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1",XEBWQGVWTUSTLN-UHFFFAOYSA-M,CC(=O)O[Hg]c1ccccc1,-1.8868,0.1695999999999999,2,G3,336.74000000000007,0.8725,37.84200000000001,11.0,2.0,0.0,3.0,2.0,54.0,1.0,0.0,0.0,1.0,26.3,78.6604638419112,2.453018743531937,233.10719092921428,1,7742,training
-B-4352,2-methoxyethyl mercuric chloride,"InChI=1S/C3H7O.ClH.Hg/c1-3-4-2;;/h1,3H2,2H3;1H;/q;;+1/p-1",VJTAZCKMHINUKO-UHFFFAOYSA-M,[Cl-].COCC[Hg+],-0.7709999999999999,0.0,1,G1,295.131,-2.3980999999999986,16.683000000000003,6.0,1.0,0.0,3.0,2.0,34.0,0.0,0.0,0.0,0.0,9.23,60.82622177440228,0.0,18.264662506490403,1,7742,training
-B-4353,mercuric acetate,"InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",BRMYZIKAHFEUFJ-UHFFFAOYSA-L,[Hg++].CC([O-])=O.CC([O-])=O,-0.1054,0.0,1,G1,318.6780000000001,-2.490099999999999,21.36199999999999,9.0,4.0,0.0,5.0,0.0,48.0,0.0,0.0,0.0,0.0,80.25999999999999,73.38334832159546,-7.199999951999999e-08,70.56842503028855,1,7742,training
-B-4359,dimethylsulfate,"InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3",VAYGXNSJCAHWJZ-UHFFFAOYSA-N,CO[S](=O)(=O)OC,-0.6537,0.0,1,G1,126.13299999999998,-0.476,22.937799999999992,7.0,4.0,0.0,5.0,2.0,44.0,0.0,0.0,0.0,0.0,52.60000000000001,42.37468973514255,3.885604643078461,112.62522105691478,1,7742,training
-B-4360,"1-phenylpropane-1,2-dione","InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3",BVQVLAIMHVDZEL-UHFFFAOYSA-N,CC(=O)C(=O)c1ccccc1,-1.7558,0.0,1,G1,148.16099999999997,1.4583000000000002,41.45350000000002,11.0,2.0,0.0,2.0,2.0,56.0,1.0,0.0,0.0,1.0,34.14,64.84927366277431,2.9479803431399967,274.87402422213546,1,7742,training
-B-4361,"2,3-butanedione",InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,QSJXEFYPDANLFS-UHFFFAOYSA-N,CC(=O)C(C)=O,0.3661,0.0,1,G1,86.08999999999999,0.1644000000000001,21.36199999999999,6.0,2.0,0.0,2.0,1.0,34.0,0.0,0.0,0.0,0.0,34.14,36.1571215711069,3.5677034550432034,71.5488750216347,1,7742,training
-B-4362,"pentane-2,3-dione","InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3",TZMFJUDUGYTVRY-UHFFFAOYSA-N,CCC(=O)C(C)=O,-0.1764,0.0,1,G1,100.117,0.5545,25.97899999999999,7.0,2.0,0.0,2.0,2.0,40.0,0.0,0.0,0.0,0.0,34.14,42.52206368550351,3.5779199262724384,94.25327665163482,1,7742,training
-B-4363,hexanebis(thioic) acid,"InChI=1S/C6H10O2S2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H,7,9)(H,8,10)",ICTIVTCHZRVVQR-UHFFFAOYSA-N,SC(=O)CCCCC(S)=O,-1.7326,0.0,1,G1,178.27800000000002,1.4596,46.45400000000002,10.0,2.0,2.0,4.0,5.0,58.0,0.0,0.0,0.0,0.0,34.14,71.19713912670358,3.0550899395377584,117.70950594454668,1,7742,training
-B-4365,"propanoic acid,2-[(meo-carbonyl)oxy]-, me ester","InChI=1S/C6H10O5/c1-4(5(7)9-2)11-6(8)10-3/h4H,1-3H3",YYQQVTLVYLTGPR-UHFFFAOYSA-N,COC(=O)OC(C)C(=O)OC,-0.6003,0.0,1,G1,162.141,0.3308999999999999,34.968,11.0,5.0,0.0,5.0,2.0,64.0,0.0,0.0,0.0,0.0,61.83,64.22764148842076,3.7663087916102,153.05163237816978,1,7742,training
-B-4367,chlorphoxim,"InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3/b15-12+",GQKRUMZWUHSLJF-NTCAYCPXSA-N,CCO[P](=S)(OCC)O/N=C(C#N)/c1ccccc1Cl,-5.2917,0.0,1,G1,332.749,3.8817800000000022,82.22400000000003,20.0,6.0,0.0,8.0,7.0,108.0,1.0,0.0,0.0,1.0,63.84,127.88682649129872,2.988351614419212,564.0660168264776,1,7742,training
-B-4368,chlorthiamid,"InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)",KGKGSIUWJCAFPX-UHFFFAOYSA-N,NC(=S)c1c(Cl)cccc1Cl,-2.3363,0.0,1,G1,206.097,2.627600000000001,52.34940000000001,11.0,1.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,26.02,80.10154863187451,3.318913173486669,278.2420897763861,1,7742,training
-B-4372,2-dibenzofuransulfonic acid,"InChI=1S/C12H8O4S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,13,14,15)/p-1",JANFYPHFIPGYTQ-UHFFFAOYSA-M,[O-][S](=O)(=O)c1ccc2oc3ccccc3c2c1,-0.4655,0.0,1,G1,247.251,2.490100000000001,61.68320000000002,17.0,4.0,0.0,5.0,1.0,86.0,3.0,0.0,0.0,3.0,70.34,97.21769745708484,2.457301107429124,814.7593585162939,1,7742,training
-B-4378,endosulfan sulfate,"InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2",AAPVQEMYVNZIOO-UHFFFAOYSA-N,ClC1=C(Cl)C2(Cl)C3CO[S](=O)(=O)OCC3C1(Cl)C2(Cl)Cl,-5.945,0.0,1,G1,422.9280000000001,3.355900000000001,78.14080000000001,20.0,4.0,0.0,11.0,0.0,114.0,0.0,2.0,3.0,3.0,52.60000000000001,145.0417854044369,2.1874187740195965,573.9273121140942,1,7742,training
-B-4381,a-endosulfan,"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8?,19?/m1/s1",RDYMFSUJUZBWLH-GDSHQCHSSA-N,ClC1=C(Cl)C2(Cl)[C@H]3CO[S](=O)OC[C@H]3[C@]1(Cl)C2(Cl)Cl,-5.9019,0.0,1,G1,406.9290000000001,3.689800000000001,77.36340000000001,19.0,3.0,0.0,10.0,0.0,108.0,0.0,2.0,3.0,3.0,35.53,141.7906412262262,2.187726044332392,470.1834139056276,1,7742,training
-B-4383,sulfotepp,"InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3",XIUROWKZWPIAIB-UHFFFAOYSA-N,CCO[P](=S)(OCC)O[P](=S)(OCC)OCC,-4.0312,0.0,1,G1,322.3250000000001,3.5980000000000025,76.15900000000005,17.0,7.0,0.0,9.0,10.0,104.0,0.0,0.0,0.0,0.0,46.150000000000006,113.62142818256616,4.786871873258736,251.64012554421817,1,7742,training
-B-4384,3-pyridinecarbothioic acid,"InChI=1S/C6H5NOS/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",OWDHSOUPMJJTFN-UHFFFAOYSA-N,OC(=S)c1cccnc1,-1.3801,0.0,1,G1,139.179,1.3151,38.56580000000002,9.0,2.0,1.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,33.120000000000005,58.169007214240985,2.981454614041131,209.5576620543373,1,7742,training
-B-4386,"propanoic acid, 2-[(ethoxythioxomethyl)thio]-","InChI=1S/C6H10O3S2/c1-3-9-6(10)11-4(2)5(7)8/h4H,3H2,1-2H3,(H,7,8)",LWNPIVOFJQQAMH-UHFFFAOYSA-N,CCOC(=S)SC(C)C(O)=O,-1.4489,0.0,1,G1,194.277,1.5141,48.91280000000002,11.0,4.0,1.0,5.0,3.0,64.0,0.0,0.0,0.0,0.0,46.53,75.11515295412939,3.6598886651041695,157.9063853504431,1,7742,training
-B-4392,"1,3,5-tribromobenzene",InChI=1S/C6H3Br3/c7-4-1-5(8)3-6(9)2-4/h1-3H,YWDUZLFWHVQCHY-UHFFFAOYSA-N,Brc1cc(Br)cc(Br)c1,-5.6004,0.0,1,G1,314.802,3.974100000000001,49.54200000000001,9.0,0.0,0.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,79.03404593642105,3.165670309917317,169.06517765499825,1,7742,training
-B-4395,"2,4,6-tribromophenol","InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",BSWWXRFVMJHFBN-UHFFFAOYSA-N,Oc1c(Br)cc(Br)cc1Br,-3.6745,0.5515407646350333,3,G4,330.801,3.6797,51.20680000000001,10.0,1.0,1.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,83.82827968861706,3.310532874722407,236.16499587006643,1,7742,training
-B-4396,"2,4,6-trichloroaniline","InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2",NATVSFWWYVJTAZ-UHFFFAOYSA-N,Nc1c(Cl)cc(Cl)cc1Cl,-3.6912,0.1385570067269316,4,G5,196.464,3.229,45.88440000000001,10.0,1.0,1.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,26.02,73.6810924971547,3.310532874722407,236.16499587006643,1,7742,training
-B-4400,tropic acid,"InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)",JACRWUWPXAESPB-UHFFFAOYSA-N,OCC(C(O)=O)c1ccccc1,-0.9305,0.0055,2,G3,166.176,0.8471000000000002,43.90460000000002,12.0,2.0,2.0,3.0,3.0,64.0,1.0,0.0,0.0,1.0,57.53,70.27621906712257,2.877595790918249,255.7359747745539,1,7742,training
-B-4401,diphenic acid,"InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)",GWZCCUDJHOGOSO-UHFFFAOYSA-N,OC(=O)c1ccccc1c2ccccc2C(O)=O,-2.2839,0.0,1,G1,242.23,2.75,65.79660000000003,18.0,2.0,2.0,4.0,3.0,90.0,2.0,0.0,0.0,2.0,74.6,103.12989325883376,2.6974636434800607,561.1959859811753,1,7742,training
-B-4402,o-hydroxybenzyl alcohol,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",CQRYARSYNCAZFO-UHFFFAOYSA-N,OCc1ccccc1O,-0.2946,0.0,1,G1,124.13899999999995,0.8844999999999998,34.029599999999995,9.0,2.0,2.0,2.0,1.0,48.0,1.0,0.0,0.0,1.0,40.46,53.3848127382856,3.0065240073265844,195.86256853719752,1,7742,training
-B-4405,chlorotrifluoromethane,"InChI=1S/CClF3/c2-1(3,4)5",AFYPFACVUDMOHA-UHFFFAOYSA-N,FC(F)(F)Cl,-3.0647,0.0,1,G1,104.458,1.745,11.908,5.0,0.0,0.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,31.53912346348993,3.0237157840738176,22.36452797660028,1,7742,training
-B-4406,1-bromooctane,"InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3",VMKOFRJSULQZRM-UHFFFAOYSA-N,CCCCCCCCBr,-5.0631,0.0,1,G1,193.128,3.741800000000003,47.17000000000003,9.0,0.0,0.0,1.0,6.0,56.0,0.0,0.0,0.0,0.0,0.0,67.16139343424716,2.595082706793886,37.83229392178728,1,7742,training
-B-4407,halothane,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H",BCQZXOMGPXTTIC-UHFFFAOYSA-N,FC(F)(F)C(Cl)Br,-1.7043,0.14715,2,G3,197.381,2.5085,24.623,7.0,0.0,0.0,5.0,0.0,44.0,0.0,0.0,0.0,0.0,0.0,51.7716131835279,3.5411969650799016,58.44547197387445,1,7742,training
-B-4410,alpha-glucose pentaacetate,"InChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3/t13-,14+,15+,16+/m0/s1",UAOKXEHOENRFMP-ZJIFWQFVSA-N,CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C=O,-2.4154,0.0,1,G1,390.3410000000002,-0.524799999999999,84.91300000000004,27.0,11.0,0.0,11.0,10.0,152.0,0.0,0.0,0.0,0.0,148.57000000000002,154.75024149157568,6.000582462033392,582.9155996344957,1,7742,training
-B-4411,4-aminoacetophenone,"InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3",GPRYKVSEZCQIHD-UHFFFAOYSA-N,CC(=O)c1ccc(N)cc1,-1.6058,0.1978999999999999,2,G3,135.166,1.4714,40.85890000000001,10.0,2.0,1.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,43.09,59.662700145346655,3.003400684579818,237.9394333808838,1,7742,training
-B-4420,1-napthylthiourea,"InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)",PIVQQUNOTICCSA-UHFFFAOYSA-N,NC(=S)Nc1cccc2ccccc12,-2.5278,0.0,1,G1,202.282,2.4953000000000003,64.35610000000003,14.0,1.0,2.0,3.0,1.0,70.0,2.0,0.0,0.0,2.0,38.05,87.72654289345442,2.58753091711869,474.1761553969985,1,7742,training
-B-4421,n-phenylthiourea,"InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)",FULZLIGZKMKICU-UHFFFAOYSA-N,NC(=S)Nc1ccccc1,-1.7898,0.0099,2,G3,152.22199999999998,1.3421,46.85010000000001,10.0,1.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,38.05,65.0448783617192,2.6742416022951265,220.3075329961489,1,7742,training
-B-4423,"2,3,7,8-tetrachlorodibenzo-p-dioxin",InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,HGUFODBRKLSHSI-UHFFFAOYSA-N,Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,-9.2068,0.5066000000000006,2,G2,321.97400000000005,6.198200000000001,73.07200000000002,18.0,2.0,0.0,6.0,0.0,92.0,2.0,0.0,1.0,3.0,18.46,122.9228215385722,2.115832067928514,543.5110495664155,1,7742,training
-B-4424,"1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin",InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10,FOIBFBMSLDGNHL-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1Cl,-12.0605,0.3647499999999999,2,G3,459.75400000000025,8.8118,93.11199999999998,22.0,2.0,0.0,10.0,0.0,116.0,2.0,0.0,1.0,3.0,18.46,164.1358864460989,2.32088843639644,697.8417983917849,1,7742,training
-B-4426,"1,3,6,8-tetrachlorodibenzo-p-dioxin",InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H,OTQFXRBLGNEOGH-UHFFFAOYSA-N,Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1,-9.0027,0.0,1,G1,321.97400000000005,6.198200000000002,73.072,18.0,2.0,0.0,6.0,0.0,92.0,2.0,0.0,1.0,3.0,18.46,122.9228215385722,2.1753733008191007,597.5110495664155,1,7742,training
-B-4427,"2,7-dichlorodibenzo-p-dioxin",InChI=1S/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H,NBFMTHWVRBOVPE-UHFFFAOYSA-N,Clc1ccc2Oc3cc(Cl)ccc3Oc2c1,-7.8292,0.0,1,G1,253.084,4.891400000000002,63.05200000000003,16.0,2.0,0.0,4.0,0.0,80.0,2.0,0.0,1.0,3.0,18.46,102.31628908480889,2.093075245073251,515.4403729860492,1,7742,training
-B-4428,"1,2,3,4,7,8-hexachlorodibenzo-p-dioxin",InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H,WCYYQNSQJHPVMG-UHFFFAOYSA-N,Clc1cc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2cc1Cl,-10.9486,0.4807997873913383,3,G5,390.86400000000015,7.505000000000001,83.092,20.0,2.0,0.0,8.0,0.0,104.0,2.0,0.0,1.0,3.0,18.46,143.52935399233553,2.2269680328348387,681.7030107910092,1,7742,training
-B-4430,"1,2,3,4,7-pentachlorodibenzo-p-dioxin",InChI=1S/C12H3Cl5O2/c13-4-1-2-5-6(3-4)19-12-10(17)8(15)7(14)9(16)11(12)18-5/h1-3H,WRNGAZFESPEMCN-UHFFFAOYSA-N,Clc1ccc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1,-9.4728,0.0,1,G1,356.4190000000001,6.851600000000001,78.08200000000001,19.0,2.0,0.0,7.0,0.0,98.0,2.0,0.0,1.0,3.0,18.46,133.22608776545388,2.2258139821235354,699.2495901709044,1,7742,training
-B-4431,"2,3,7,8-tetrachlorodibenzofuran",InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H,KSMVNVHUTQZITP-UHFFFAOYSA-N,Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl,-8.6456,0.1071999999999997,2,G3,305.975,6.1996,73.76,17.0,1.0,0.0,5.0,0.0,86.0,3.0,0.0,0.0,3.0,13.14,116.80212635457087,2.5110009946515177,682.9202949036774,1,7742,training
-B-4432,"1,2,3,7-tetrachlorodibenzodioxin",InChI=1S/C12H4Cl4O2/c13-5-1-2-7-8(3-5)17-9-4-6(14)10(15)11(16)12(9)18-7/h1-4H,SKGXYFVQZVPEFP-UHFFFAOYSA-N,Clc1ccc2Oc3c(Cl)c(Cl)c(Cl)cc3Oc2c1,-8.8744,0.0078000000000004,2,G3,321.97400000000005,6.198200000000002,73.07200000000002,18.0,2.0,0.0,6.0,0.0,92.0,2.0,0.0,1.0,3.0,18.46,122.9228215385722,2.163125974777752,655.0110495664154,1,7742,training
-B-4435,"2,2',3,3',6-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-7-4-5-9(15)12(17)10(7)6-2-1-3-8(14)11(6)16/h1-5H,QVWUJLANSDKRAH-UHFFFAOYSA-N,Clc1cccc(c1Cl)c2c(Cl)ccc(Cl)c2Cl,-6.7798,0.0,1,G1,326.437,6.620600000000001,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.7693730560826477,577.348938365776,1,7742,training
-B-4439,salicylanilide,"InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)",WKEDVNSFRWHDNR-UHFFFAOYSA-N,Oc1ccccc1C(=O)Nc2ccccc2,-3.5885,0.0,1,G1,213.236,2.6445000000000007,62.50200000000002,16.0,2.0,2.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,49.33,93.35905747580544,2.186811345762867,494.2955976569277,1,7742,training
-B-4440,benzoyl peroxide,InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H,OMPJBNCRMGITSC-UHFFFAOYSA-N,O=C(OOC(=O)c1ccccc1)c2ccccc2,-4.4252,0.7074799424,2,G2,242.23,2.615400000000001,63.71500000000003,18.0,4.0,0.0,4.0,2.0,90.0,2.0,0.0,0.0,2.0,52.6,103.69781152919384,1.929663043511077,482.7351541205121,1,7742,training
-B-4441,n4-acetylsulfanilamide,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",PKOFBDHYTMYVGJ-UHFFFAOYSA-N,CC(=O)Nc1ccc(cc1)[S](N)(=O)=O,-1.6066,0.3016999999999999,2,G3,214.246,0.2923999999999999,52.11890000000002,14.0,3.0,2.0,6.0,2.0,76.0,1.0,0.0,0.0,1.0,89.25999999999999,81.97333822136977,2.951896247179317,436.159125541551,1,7742,training
-B-4442,primidone,"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)",DQMZLTXERSFNPB-UHFFFAOYSA-N,CCC1(C(=O)NCNC1=O)c2ccccc2,-2.64,0.0,1,G1,218.256,0.5378999999999994,59.56340000000003,16.0,2.0,2.0,4.0,2.0,84.0,1.0,1.0,1.0,2.0,58.2,94.037993219651,2.524396870109536,398.28675391292165,1,7742,training
-B-4449,trichloronitromethane,"InChI=1S/CCl3NO2/c2-1(3,4)5(6)7",LFHISGNCFUNFFM-UHFFFAOYSA-N,[O-][N+](=O)C(Cl)(Cl)Cl,-2.0063,0.0,1,G1,164.37500000000003,1.5908,27.2844,7.0,2.0,0.0,6.0,0.0,42.0,0.0,0.0,0.0,0.0,43.14,54.30202543097437,3.7911184170869663,85.42592196522058,1,7742,training
-B-4450,2-ethyl-2-phenylgluterimide,"InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)",JMBQKKAJIKAWKF-UHFFFAOYSA-N,CCC1(CCC(=O)NC1=O)c2ccccc2,-2.3374,0.0,1,G1,217.268,1.771,60.794700000000034,16.0,2.0,1.0,3.0,2.0,84.0,1.0,1.0,1.0,2.0,46.17,94.85307315043958,2.4002434981758296,413.20058758574135,1,7742,training
-B-4455,"2,6-dimethyl-4-pyrimidinamine","InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)",BJJDXAFKCKSLTE-UHFFFAOYSA-N,Cc1cc(N)nc(C)n1,-1.2843,0.0,1,G1,123.15900000000002,0.6756399999999999,35.9184,9.0,3.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,51.8,53.94047400719592,3.165670309917317,169.06517765499825,1,7742,training
-B-4456,phenylbutazone,"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",VYMDGNCVAMGZFE-UHFFFAOYSA-N,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,-3.8124,0.8766874218075421,3,G4,308.38100000000003,3.7878000000000025,90.87100000000004,23.0,2.0,0.0,4.0,5.0,118.0,2.0,1.0,1.0,3.0,40.620000000000005,135.85010853353728,2.0215060313567244,627.5305050940952,1,7742,training
-B-4457,pencillamine,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1",VVNCNSJFMMFHPL-VKHMYHEASA-N,CC(C)(S)[C@@H](N)C(O)=O,-0.1285,0.0,1,G1,149.215,0.1066999999999998,38.67619999999999,9.0,3.0,3.0,4.0,2.0,54.0,0.0,0.0,0.0,0.0,63.32,59.64973269807019,4.040215640745235,118.61662740247264,1,7742,training
-B-4458,haloperidol,"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",LNEPOXFFQSENCJ-UHFFFAOYSA-N,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,-4.4289,0.5744499999999999,2,G2,375.8710000000001,4.425600000000004,100.98730000000003,26.0,3.0,1.0,5.0,6.0,138.0,2.0,1.0,1.0,3.0,40.54,157.9515363538523,1.4445792101332058,737.6113236938788,1,7742,training
-B-4463,aminopyrine,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",RMMXTBMQSGEXHJ-UHFFFAOYSA-N,CN(C)C1=C(C)N(C)N(c2ccccc2)C1=O,-0.6286,0.1293899875913468,3,G5,231.299,1.55042,70.07400000000003,17.0,4.0,0.0,4.0,2.0,90.0,2.0,0.0,0.0,2.0,30.17,100.68682649695076,2.73026047273788,578.7023102137921,1,7742,training
-B-4464,perphenazine,"InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2",RGCVKNLCSQQDEP-UHFFFAOYSA-N,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,-4.1546,0.2326999999999999,2,G3,403.9790000000002,3.942700000000003,113.60580000000004,27.0,5.0,1.0,6.0,6.0,144.0,2.0,1.0,2.0,4.0,29.950000000000003,170.26142506312507,1.4100209962913943,779.7720785762971,1,7742,training
-B-4465,promazine,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",ZGUGWUXLJSTTMA-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc3ccccc13,-4.3017,0.6758500000000001,2,G2,284.42800000000005,4.241000000000003,87.18400000000005,20.0,3.0,0.0,3.0,4.0,104.0,2.0,0.0,1.0,3.0,6.48,124.95015410978682,1.907955758260688,549.5488048405728,1,7742,training
-B-4469,antipyrine,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,CN1N(C(=O)C=C1C)c2ccccc2,-0.5642,0.7164770547617,4,G4,188.23,1.48442,55.74700000000003,14.0,3.0,0.0,3.0,1.0,72.0,2.0,0.0,0.0,2.0,26.93,82.19710859795417,2.688005786650138,493.7512377089579,1,7742,training
-B-4470,promethazine,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",PWWVAXIEGOYWEE-UHFFFAOYSA-N,CC(CN1c2ccccc2Sc3ccccc13)N(C)C,-4.2597,0.1488250949567606,3,G5,284.428,4.239400000000003,87.16200000000006,20.0,3.0,0.0,3.0,3.0,104.0,2.0,0.0,1.0,3.0,6.48,124.9501541097868,2.031569707068425,563.943928696335,1,7742,training
-B-4474,fluphenazine,"InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2",PLDUPXSUYLZYBN-UHFFFAOYSA-N,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,-4.1488,0.0,1,G1,437.5310000000002,4.308100000000003,113.59780000000006,30.0,5.0,1.0,8.0,6.0,162.0,2.0,1.0,2.0,4.0,29.950000000000003,178.81970715941875,1.4716669756319083,868.9465296058858,1,7742,training
-B-4475,tubercidin,"InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)",HDZZVAMISRMYHH-UHFFFAOYSA-N,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O,-1.9515,0.0,1,G1,266.257,-1.3750000000000009,64.94980000000002,19.0,8.0,4.0,8.0,2.0,102.0,2.0,1.0,1.0,3.0,126.65,107.62651212229626,2.035435145869755,601.3927524598979,1,7742,training
-B-4476,sulfathiozole,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",JNMRHUJNCSQMMB-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2,-2.4248,0.3530133232613183,5,G5,255.324,1.5261,63.77690000000001,16.0,5.0,2.0,7.0,3.0,84.0,2.0,0.0,0.0,2.0,85.08,96.99903734995482,2.2889130817194454,561.3113832440436,1,7742,training
-B-4477,thiamylal,"InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",XLOMZPUITCYLMJ-UHFFFAOYSA-N,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,-3.4585,0.0,1,G1,254.355,1.5159999999999998,70.20240000000003,17.0,3.0,2.0,5.0,5.0,94.0,0.0,1.0,1.0,1.0,58.2,106.83972891498723,3.113648891223277,345.5171294787495,1,7742,training
-B-4480,theobromine,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",YAPQBXQYLJRXSA-UHFFFAOYSA-N,Cn1cnc2N(C)C(=O)NC(=O)c12,-2.7372,0.3012369623734775,4,G5,180.167,-1.0397,46.5757,13.0,5.0,1.0,6.0,0.0,68.0,2.0,0.0,0.0,2.0,72.68,72.4540434171574,3.178460985506274,574.1705593822571,1,7742,training
-B-4481,phthalimide,"InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)",XKJCHHZQLQNZHY-UHFFFAOYSA-N,O=C1NC(=O)c2ccccc12,-2.6114,0.4742358330256224,3,G5,147.13299999999998,0.5702,38.23870000000001,11.0,2.0,1.0,3.0,0.0,54.0,1.0,0.0,1.0,2.0,46.17,63.02836257845652,2.6946772551637395,310.7002242088733,1,7742,training
-B-4486,trifluorperazine,"InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3",ZEWQUBUPAILYHI-UHFFFAOYSA-N,CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,-4.5238,0.0,1,G1,407.50500000000017,4.945600000000004,107.56900000000007,28.0,4.0,0.0,7.0,4.0,150.0,2.0,1.0,2.0,4.0,9.72,167.66053129282614,1.5496001153747443,831.8857872361674,1,7742,training
-B-4487,sulfadimethoxine,"InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",ZZORFUFYDOWNEF-UHFFFAOYSA-N,COc1cc(N[S](=O)(=O)c2ccc(N)cc2)nc(OC)n1,-2.9565,0.0,1,G1,310.3350000000001,0.8768,76.79890000000002,21.0,7.0,2.0,9.0,5.0,112.0,2.0,0.0,0.0,2.0,116.43,121.53529674829684,2.3363061545836903,709.172688016295,1,7742,training
-B-4489,oxyphenbutazone,"InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3",HFHZKZSRXITVMK-UHFFFAOYSA-N,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3,-3.7329,0.0,1,G1,324.38000000000005,3.493400000000002,92.53580000000002,24.0,3.0,1.0,5.0,5.0,124.0,2.0,1.0,1.0,3.0,60.85000000000001,140.64434228573327,2.0249517771284085,728.0369369106378,1,7742,training
-B-4492,sulfamethiazole,"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",VACCAVUAMIDAGB-UHFFFAOYSA-N,Cc1sc(N[S](=O)(=O)c2ccc(N)cc2)nn1,-2.4107,1.0255456531362546,3,G4,270.339,1.22952,66.30890000000002,17.0,6.0,2.0,8.0,3.0,90.0,2.0,0.0,0.0,2.0,97.97,102.55208101370268,2.276726283674452,618.7003402944881,1,7742,training
-B-4493,erythritol,"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2",UNXHWFMMPAWVPI-UHFFFAOYSA-N,OCC(O)C(O)CO,0.6985,0.0,1,G1,122.12,-2.3071999999999995,26.18519999999999,8.0,4.0,4.0,4.0,3.0,50.0,0.0,0.0,0.0,0.0,80.92,47.01101237980341,3.292478156075495,48.0,1,7742,training
-B-4494,ephedrine,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",KWGRBVOPPLSCSI-WPRPVWTQSA-N,CN[C@@H](C)[C@H](O)c1ccccc1,-0.4147,0.0,1,G1,165.236,1.3279,49.92350000000003,12.0,2.0,2.0,2.0,3.0,66.0,1.0,0.0,0.0,1.0,32.26,73.23526751288745,2.7110407232330616,222.5400055614587,1,7742,training
-B-4496,carbutamide,"InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)",VDTNNGKXZGSZIP-UHFFFAOYSA-N,CCCCNC(=O)N[S](=O)(=O)c1ccc(N)cc1,-2.1782,0.0,1,G1,271.342,1.0568,69.48260000000002,18.0,4.0,3.0,7.0,5.0,100.0,1.0,0.0,0.0,1.0,101.29,106.61802674816768,2.6444911926355648,496.7696521436176,1,7742,training
-B-4501,sulfaphenazole,"InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2",QWCJHSGMANYXCW-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)Nc2ccnn2c3ccccc3,-2.3213,0.0,1,G1,314.37,2.2553,85.2269,22.0,5.0,2.0,7.0,4.0,112.0,3.0,0.0,0.0,3.0,90.00999999999999,127.80335376162176,1.9404043278286545,871.4206209073054,1,7742,training
-B-4502,eriodictyol,"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1",SBHXYTNGIZCORC-ZDUSSCGKSA-N,Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3,-3.6147,0.0,1,G1,288.255,2.2155000000000005,71.85970000000002,21.0,6.0,4.0,6.0,1.0,108.0,2.0,0.0,1.0,3.0,107.22,119.02949485355632,2.0139232497137,737.1839683526324,1,7742,training
-B-4503,sulfaperine,"InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",DZQVFHSCSRACSX-UHFFFAOYSA-N,Cc1cnc(N[S](=O)(=O)c2ccc(N)cc2)nc1,-2.82,0.0,1,G1,264.31,1.1680199999999998,68.43190000000003,18.0,5.0,2.0,7.0,3.0,94.0,2.0,0.0,0.0,2.0,97.97,104.94326417488644,2.2671419224709672,635.748359753755,1,7742,training
-B-4504,sulfameter,"InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",GPTONYMQFTZPKC-UHFFFAOYSA-N,COc1cnc(N[S](=O)(=O)c2ccc(N)cc2)nc1,-2.5843,0.0,1,G1,280.309,0.8681999999999999,70.24690000000001,19.0,6.0,2.0,8.0,4.0,100.0,2.0,0.0,0.0,2.0,107.2,110.05680940439336,2.22609992235484,653.3445828576388,1,7742,training
-B-4505,tolcyclamide,"InChI=1S/C14H20N2O3S/c1-11-7-9-13(10-8-11)20(18,19)16-14(17)15-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,15,16,17)",RIGBPMDIGYBTBJ-UHFFFAOYSA-N,Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCCC2,-4.207,0.0,1,G1,296.3920000000001,2.31562,76.90520000000005,20.0,3.0,2.0,6.0,3.0,110.0,1.0,1.0,1.0,2.0,75.27,119.36713124081555,1.9653113721229387,560.5867417449646,1,7742,training
-B-4506,sulfamethoxazole,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1,-2.6183,0.2490514850833503,3,G5,253.283,1.36602,62.90290000000002,17.0,5.0,2.0,7.0,3.0,90.0,2.0,0.0,0.0,2.0,98.22,98.46930176378612,2.2767262836744524,616.5006093542684,1,7742,training
-B-4514,o-aminophenol,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",CDAWCLOXVUBKRW-UHFFFAOYSA-N,Nc1ccccc1O,-0.7369,0.0378919465509444,3,G5,109.128,0.9744,32.5192,8.0,2.0,2.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,46.25,47.56552756870569,3.134861511345448,164.63833891467198,1,7742,training
-B-4515,"2-amino-4,6-dinitrophenol","InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2",QXYMVUZOGFVPGH-UHFFFAOYSA-N,Nc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,-2.4862,0.166604395,2,G3,199.122,0.7907999999999997,45.828,14.0,6.0,2.0,8.0,2.0,74.0,1.0,0.0,0.0,1.0,132.53,76.87147901370528,3.427504477934317,416.1731577182378,1,7742,training
-B-4516,3-nitroaniline,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",XJCVRTZCHMZPBD-UHFFFAOYSA-N,Nc1cccc(c1)[N+]([O-])=O,-2.0611,0.0644499999999999,2,G3,138.126,1.177,37.50880000000001,10.0,3.0,1.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,69.16,57.42426953900948,3.069899265759275,259.67965837655686,1,7742,training
-B-4517,4-nitroaniline,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",TYMLOMAKGOJONV-UHFFFAOYSA-N,Nc1ccc(cc1)[N+]([O-])=O,-2.2782,0.0459,2,G3,138.126,1.177,37.508800000000015,10.0,3.0,1.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,69.16,57.42426953900948,3.003400684579818,242.4296583765568,1,7742,training
-B-4520,"2,4-dinitrophenol","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",UFBJCMHMOXMLKC-UHFFFAOYSA-N,Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,-2.5976,0.4045783530998787,3,G5,184.107,1.2086000000000003,41.41560000000001,13.0,5.0,1.0,7.0,2.0,68.0,1.0,0.0,0.0,1.0,106.51,71.53158831669259,3.267052212361692,375.28740254995904,1,7742,training
-B-4522,4-methyl-2-nitrophenol,"InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",SYDNSSSQVSOXTN-UHFFFAOYSA-N,Cc1ccc(O)c(c1)[N+]([O-])=O,-2.3837,0.0831499999999998,2,G3,153.137,1.6088199999999997,39.49820000000002,11.0,3.0,1.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,63.37,63.243554708589386,3.232208870305491,295.7372022742226,1,7742,training
-B-4524,4-hydroxybenzaldehyde,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",RGHHSNMVTDWUBI-UHFFFAOYSA-N,Oc1ccc(C=O)cc1,-0.9762,0.0907039629172225,3,G5,122.12299999999998,1.2047,33.4943,9.0,2.0,1.0,2.0,1.0,46.0,1.0,0.0,0.0,1.0,37.3,52.75210108613335,3.009781947786601,200.66106510209755,1,7742,training
-B-4525,"2,5-dinitrophenol","InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",UWEZBKLLMKVIPI-UHFFFAOYSA-N,Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O,-2.6796,0.0,1,G1,184.107,1.2086000000000003,41.41560000000001,13.0,5.0,1.0,7.0,2.0,68.0,1.0,0.0,0.0,1.0,106.51,71.53158831669259,3.2021054375890703,375.287402549959,1,7742,training
-B-4526,5-fluoro-2-nitrophenol,"InChI=1S/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H",QQURWFRNETXFTN-UHFFFAOYSA-N,Oc1cc(F)ccc1[N+]([O-])=O,-2.05,0.0,1,G1,157.1,1.4395,34.71920000000001,11.0,3.0,1.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,63.37,61.04414799711901,3.1960696621259204,299.878911724299,1,7742,training
-B-4527,"4,6-dinitro-o-cresol","InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3",ZXVONLUNISGICL-UHFFFAOYSA-N,Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,-3.0003,0.7793357983992952,3,G4,198.134,1.5170200000000005,46.15260000000001,14.0,5.0,1.0,7.0,2.0,74.0,1.0,0.0,0.0,1.0,106.51,77.89653043108919,3.427504477934317,414.78633577032497,1,7742,training
-B-4528,"2,6-dinitrophenol","InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",JCRIDWXIBSEOEG-UHFFFAOYSA-N,Oc1c(cccc1[N+]([O-])=O)[N+]([O-])=O,-2.7668,0.6083999999999999,2,G2,184.107,1.2086000000000003,41.41560000000001,13.0,5.0,1.0,7.0,2.0,68.0,1.0,0.0,0.0,1.0,106.51,71.53158831669259,3.345441970810993,343.03740254995904,1,7742,training
-B-4529,2-nitroresorcinol,"InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H",ZLCPKMIJYMHZMJ-UHFFFAOYSA-N,Oc1cccc(O)c1[N+]([O-])=O,-2.0734,0.0,1,G1,155.10899999999998,1.006,36.42600000000001,11.0,4.0,2.0,5.0,1.0,58.0,1.0,0.0,0.0,1.0,83.6,61.67284634638879,3.318913173486668,276.3837992264624,1,7742,training
-B-4530,4-phenyl-2-nitrophenol,"InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H",JDDNJJBXFOLPKX-UHFFFAOYSA-N,Oc1ccc(cc1[N+]([O-])=O)c2ccccc2,-4.4101,0.0,1,G1,215.20800000000003,2.9674000000000014,60.19720000000003,16.0,3.0,1.0,4.0,2.0,80.0,2.0,0.0,0.0,2.0,63.37,91.93570680025682,2.5219240579176367,523.0420115762224,1,7742,training
-B-4531,4-(sec-butyl)-2-nitrophenol,"InChI=1S/C10H13NO3/c1-3-7(2)8-4-5-10(12)9(6-8)11(13)14/h4-7,12H,3H2,1-2H3",GCDCKEORRIGZKI-UHFFFAOYSA-N,CCC(C)c1ccc(O)c(c1)[N+]([O-])=O,-3.8403,0.0,1,G1,195.218,2.813900000000001,53.46720000000003,14.0,3.0,1.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,63.37,82.33838105177921,3.123580798288176,349.2203893594689,1,7742,training
-B-4532,p-aminosalicylic acid,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",WUBBRNOQWQTFEX-UHFFFAOYSA-N,Nc1ccc(C(O)=O)c(O)c1,-1.9572,0.0,1,G1,153.137,0.6726000000000001,39.4785,11.0,3.0,3.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,83.55,62.88622553534207,3.1960696621259195,295.73720227422257,1,7742,training
-B-4534,3-aminobenzoic acid,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",XFDUHJPVQKIXHO-UHFFFAOYSA-N,Nc1cccc(c1)C(O)=O,-1.3663,0.0418499999999999,2,G3,137.13799999999998,0.967,37.81370000000001,10.0,2.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,63.32,58.09199178314606,3.069899265759275,257.53794892648057,1,7742,training
-B-4536,"3,4-dihydroxybenzoic acid","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",YQUVCSBJEUQKSH-UHFFFAOYSA-N,OC(=O)c1ccc(O)c(O)c1,-0.9278,0.0,1,G1,154.12099999999998,0.7959999999999998,36.730900000000005,11.0,3.0,3.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,77.76,62.34056859052537,3.1515496683060507,292.492089776386,1,7742,training
-B-4539,4-hydroxy-3-methoxybenzoic acid,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",WKOLLVMJNQIZCI-UHFFFAOYSA-N,COc1cc(ccc1O)C(O)=O,-2.0496,0.0,1,G1,168.14799999999997,1.099,41.61810000000001,12.0,3.0,2.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,66.75999999999999,69.02482218223285,3.134300249949544,305.92621196610224,1,7742,training
-B-4540,"3-amino-2,5-dichlorobenzoic acid","InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)",HSSBORCLYSCBJR-UHFFFAOYSA-N,Nc1cc(Cl)cc(C(O)=O)c1Cl,-2.4688,0.3856000000000001,2,G3,206.028,2.2738,47.8337,12.0,2.0,2.0,5.0,1.0,64.0,1.0,0.0,0.0,1.0,63.32,78.69852423690939,3.3738590108748694,338.423415200434,1,7742,training
-B-4541,4-aminobenzoic acid,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",ALYNCZNDIQEVRV-UHFFFAOYSA-N,Nc1ccc(cc1)C(O)=O,-1.3511,0.4528733475143894,3,G5,137.13799999999998,0.967,37.81370000000001,10.0,2.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,63.32,58.09199178314606,3.003400684579818,240.2879489264805,1,7742,training
-B-4542,"2,6-dihydroxybenzoic acid","InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)",AKEUNCKRJATALU-UHFFFAOYSA-N,OC(=O)c1c(O)cccc1O,-1.2074,0.0,1,G1,154.12099999999998,0.7959999999999998,36.73090000000001,11.0,3.0,3.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,77.76,62.34056859052537,3.318913173486669,272.2420897763861,1,7742,training
-B-4548,p-hydroxy butyl benzoate,"InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3",QFOHBWFCKVYLES-UHFFFAOYSA-N,CCCCOC(=O)c1ccc(O)cc1,-2.9723,0.1477831752094939,4,G5,194.23,2.349100000000001,53.29730000000004,14.0,3.0,1.0,3.0,4.0,76.0,1.0,0.0,0.0,1.0,46.53,83.32541477322667,2.4810725342253392,289.9058830612445,1,7742,training
-B-4550,methyl salicylate,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",OSWPMRLSEDHDFF-UHFFFAOYSA-N,COC(=O)c1ccccc1O,-1.3130000000000002,0.5134999999999998,2,G2,152.14899999999997,1.1787999999999998,39.446300000000015,11.0,3.0,1.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,46.53,64.23058843003683,3.032662155800657,267.7946100817276,1,7742,training
-B-4552,phenyl-4-aminosalicylate,"InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2",DNVVZWSVACQWJE-UHFFFAOYSA-N,Nc1ccc(c(O)c1)C(=O)Oc2ccccc2,-4.5152,0.0,1,G1,229.235,2.1936,63.91970000000002,17.0,4.0,2.0,4.0,2.0,86.0,2.0,0.0,0.0,2.0,72.55,98.262631218717,2.2062649973289963,537.6157679203478,1,7742,training
-B-4553,methyl p-aminobenzoate,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",LZXXNPOYQCLXRS-UHFFFAOYSA-N,COC(=O)c1ccc(N)cc1,-1.5974,0.2113,2,G3,151.16500000000002,1.0554,42.19390000000001,11.0,3.0,1.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,52.32,64.77624537485353,2.8953480359887567,253.2994975838911,1,7742,training
-B-4554,"benzoic acid, 4-amino-,pentyl ester","InChI=1S/C12H17NO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9,13H2,1H3",VKYWCHMXHQTCJQ-UHFFFAOYSA-N,CCCCCOC(=O)c1ccc(N)cc1,-3.3499,0.2129846160328644,3,G5,207.273,2.6158,60.66190000000003,15.0,3.0,1.0,3.0,5.0,82.0,1.0,0.0,0.0,1.0,52.32,90.23601383243998,2.3674874478117127,305.90308737575606,1,7742,training
-B-4555,"benzoic acid,4-amino-,heptyl ester","InChI=1S/C14H21NO2/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10H,2-6,11,15H2,1H3",IAHJVNSZPMIREM-UHFFFAOYSA-N,CCCCCCCOC(=O)c1ccc(N)cc1,-4.6001,0.2699499999999997,2,G3,235.327,3.3960000000000017,69.89590000000004,17.0,3.0,1.0,3.0,7.0,94.0,1.0,0.0,0.0,1.0,52.32,102.9658980612332,2.1877833988335254,332.5803757963123,1,7742,training
-B-4556,"benzoic acid,4-amino,octyl ester","InChI=1S/C15H23NO2/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11H,2-7,12,16H2,1H3",XOEUGELJHSUYGP-UHFFFAOYSA-N,CCCCCCCCOC(=O)c1ccc(N)cc1,-5.3999,0.0,1,G1,249.354,3.786100000000002,74.51290000000004,18.0,3.0,1.0,3.0,8.0,100.0,1.0,0.0,0.0,1.0,52.32,109.33084017562982,2.117836776279736,346.0161635210679,1,7742,training
-B-4558,"1,1-diethoxyethane","InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3",DHKHKXVYLBGOIT-UHFFFAOYSA-N,CCOC(C)OCC,-0.4291,0.0,1,G1,118.176,1.4054,32.713999999999984,8.0,2.0,0.0,2.0,4.0,50.0,0.0,0.0,0.0,0.0,18.46,50.791052058826345,2.919612641438553,39.79319390447952,1,7742,training
-B-4559,dimethoxymethane,"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",NKDDWNXOKDWJAK-UHFFFAOYSA-N,COCOC,0.506,0.0687806119882936,3,G5,76.095,0.2367,18.885,5.0,2.0,0.0,2.0,2.0,32.0,0.0,0.0,0.0,0.0,18.46,31.69622571563653,2.19060968716425,12.36452797660028,1,7742,training
-B-4562,diethoxymethane,"InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3",KLKFAASOGCDTDT-UHFFFAOYSA-N,CCOCOCC,-0.1726,0.0,1,G1,104.149,1.0169,28.118999999999986,7.0,2.0,0.0,2.0,4.0,44.0,0.0,0.0,0.0,0.0,18.46,44.42610994442975,2.447472887876344,25.26112492884004,1,7742,training
-B-4582,5-fluorouracil,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",GHASVSINZRGABV-UHFFFAOYSA-N,FC1=CNC(=O)NC1=O,-1.0689,0.0144499999999999,2,G3,130.078,-0.7977000000000001,27.641399999999997,9.0,2.0,2.0,5.0,0.0,48.0,1.0,0.0,0.0,1.0,65.72,48.35927868440375,3.523897718994017,312.83394095677266,1,7742,training
-B-4583,5-methyluracil,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",RWQNBRDOKXIBIV-UHFFFAOYSA-N,CC1=CNC(=O)NC1=O,-1.5187,0.0063499999999999,2,G3,126.115,-0.6283800000000002,32.420399999999994,9.0,2.0,2.0,4.0,0.0,48.0,1.0,0.0,0.0,1.0,65.72,50.55868539587412,3.523897718994017,309.2243004823359,1,7742,training
-B-4585,hydantoin,"InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",WJRBRSLFGCUECM-UHFFFAOYSA-N,O=C1CNC(=O)N1,-0.4016,0.0,1,G1,100.077,-1.1742,21.5414,7.0,2.0,2.0,4.0,0.0,38.0,0.0,1.0,1.0,1.0,58.2,39.88607267039715,2.5537050272065858,106.10331482049531,1,7742,training
-B-4590,cyclobarbital,"InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)",WTYGAUXICFETTC-UHFFFAOYSA-N,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2,-2.1693,0.0746499999999998,2,G3,236.27099999999996,1.2492,60.956400000000016,17.0,3.0,2.0,5.0,2.0,92.0,0.0,1.0,2.0,2.0,75.27000000000001,99.63663961429693,2.4086730423167197,391.9738038616938,1,7742,training
-B-4591,allobarbital,"InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)",FDQGNLOWMMVRQL-UHFFFAOYSA-N,C=CCC1(CC=C)C(=O)NC(=O)NC1=O,-2.0608,0.0096,2,G3,208.217,0.491,53.74240000000002,15.0,3.0,2.0,5.0,4.0,80.0,0.0,1.0,1.0,1.0,75.27000000000001,87.22298350684868,3.0712067017858526,314.5766636881138,1,7742,training
-B-4593,amobarbital,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",VIROVYVQCGLCII-UHFFFAOYSA-N,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,-2.5743,0.0776909690161389,3,G5,226.276,1.1849999999999998,58.47740000000003,16.0,3.0,2.0,5.0,4.0,90.0,0.0,1.0,1.0,1.0,75.27000000000001,94.9671316856138,2.8717018629932234,303.19136469282626,1,7742,training
-B-4597,aprobarbital,"InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)",UORJNBVJVRLXMQ-UHFFFAOYSA-N,CC(C)C1(CC=C)C(=O)NC(=O)NC1=O,-1.712,0.0,1,G1,210.233,0.5709000000000001,53.76640000000002,15.0,3.0,2.0,5.0,3.0,82.0,0.0,1.0,1.0,1.0,75.27000000000001,87.91258653903293,3.1417146687955246,313.5592023607486,1,7742,training
-B-4601,3-hydroxypyridine,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",GRFNBEZIAWKNCO-UHFFFAOYSA-N,Oc1cccnc1,-0.4557,0.0,1,G1,95.101,0.7871999999999999,25.901799999999994,7.0,2.0,1.0,2.0,0.0,36.0,1.0,0.0,0.0,1.0,33.120000000000005,41.445284852639496,3.0214653097240864,138.00750422530467,1,7742,training
-B-4604,6-hydroxyquinoline,"InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H",OVYWMEWYEJLIER-UHFFFAOYSA-N,Oc1ccc2ncccc2c1,-2.1618,0.0,1,G1,145.161,1.9404,43.40780000000002,11.0,2.0,1.0,2.0,0.0,54.0,2.0,0.0,0.0,2.0,33.120000000000005,64.1269493843747,2.828901215620696,383.97444633457127,1,7742,training
-B-4609,terbutryn,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",IROINLKCQGIITA-UHFFFAOYSA-N,CCNc1nc(NC(C)(C)C)nc(SC)n1,-3.9847,0.0076499999999999,2,G3,241.364,2.2357,69.14740000000003,16.0,6.0,2.0,6.0,4.0,90.0,1.0,0.0,0.0,1.0,62.73,100.86777625569408,2.945000898431184,347.5528924740622,1,7742,training
-B-4613,trietazine,"InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)",HFBWPRKWDIRYNX-UHFFFAOYSA-N,CCNc1nc(Cl)nc(n1)N(CC)CC,-4.0601,0.0,1,G1,229.715,1.803,62.56170000000003,15.0,5.0,1.0,6.0,5.0,84.0,1.0,0.0,0.0,1.0,53.940000000000005,94.89296182940924,2.9607316091961065,313.37105540415854,1,7742,training
-B-4614,desethylatrazine,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,CC(C)Nc1nc(N)nc(Cl)n1,-2.7063,0.46815,2,G3,187.634,0.9275,48.008100000000006,12.0,5.0,2.0,6.0,2.0,66.0,1.0,0.0,0.0,1.0,76.72,75.37819251302875,2.854706890657317,254.39099680660752,1,7742,training
-B-4615,prometryne,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",AAEVYOVXGOFMJO-UHFFFAOYSA-N,CSc1nc(NC(C)C)nc(NC(C)C)n1,-3.8642,0.1178999999999999,2,G3,241.364,2.2341,69.12540000000003,16.0,6.0,2.0,6.0,5.0,90.0,1.0,0.0,0.0,1.0,62.73,100.86777625569404,2.911011564812741,311.7313157250365,1,7742,training
-B-4616,cyanazine,"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",MZZBPDKVEFVLFF-UHFFFAOYSA-N,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,-3.151,0.0,1,G1,240.698,1.6708799999999997,62.31540000000002,16.0,6.0,2.0,7.0,4.0,86.0,1.0,0.0,0.0,1.0,86.52,99.0755700242826,2.929790651983936,410.95050427088734,1,7742,training
-B-4617,terbumeton,"InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",BCQMBFHBDZVHKU-UHFFFAOYSA-N,CCNc1nc(NC(C)(C)C)nc(OC)n1,-3.2388,0.0,1,G1,225.296,1.5223999999999998,63.918400000000034,16.0,6.0,2.0,6.0,4.0,90.0,1.0,0.0,0.0,1.0,71.96000000000001,95.8582114598357,2.945000898431184,347.5528924740622,1,7742,training
-B-4618,2-bromopyridine,InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H,IMRWILPUOVGIMU-UHFFFAOYSA-N,Brc1ccccn1,-0.8806,0.0,1,G1,157.998,1.8441,31.937,7.0,1.0,0.0,2.0,0.0,36.0,1.0,0.0,0.0,1.0,12.89,50.51859870608483,3.0214653097240864,138.00750422530467,1,7742,training
-B-4620,cycloleucine,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",NILQLFBWTXNUOE-UHFFFAOYSA-N,NC1(CCCC1)C(O)=O,-0.4122,0.0,1,G1,129.159,0.3424999999999997,33.02219999999999,9.0,2.0,2.0,3.0,1.0,52.0,0.0,1.0,1.0,1.0,63.32,53.853776995535846,2.6129569939582904,127.01955000865388,1,7742,training
-B-4622,dl-phenylalanine,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",COLNVLDHVKWLRT-UHFFFAOYSA-N,NC(Cc1ccccc1)C(O)=O,-1.0657,0.1824534799064458,4,G5,165.19199999999995,0.641,45.75720000000002,12.0,2.0,2.0,3.0,3.0,64.0,1.0,0.0,0.0,1.0,63.32,70.82187601193928,2.58460408239752,258.4908622767174,1,7742,training
-B-4631,isophthalic acid,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",QQVIHTHCMHWDBS-UHFFFAOYSA-N,OC(=O)c1cccc(c1)C(O)=O,-3.2204,0.0,1,G1,166.13199999999998,1.083,40.360600000000005,12.0,2.0,2.0,4.0,2.0,62.0,1.0,0.0,0.0,1.0,74.6,68.07279905276974,3.121805775248301,300.33467465916425,1,7742,training
-B-4633,"2,4-pyridinedicarboxylic acid","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",MJIVRKPEXXHNJT-UHFFFAOYSA-N,OC(=O)c1ccnc(c1)C(O)=O,-1.8268,0.0,1,G1,167.11999999999998,0.478,38.1556,12.0,3.0,2.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,87.49000000000001,67.29244703371624,3.121805775248301,304.683190204761,1,7742,training
-B-4634,"2,5-pyridinedicarboxylic acid","InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)",LVPMIMZXDYBCDF-UHFFFAOYSA-N,OC(=O)c1ccc(nc1)C(O)=O,-2.1296,0.0,1,G1,167.11999999999998,0.478,38.1556,12.0,3.0,2.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,87.49000000000001,67.29244703371624,3.0061498337295465,283.68319020476093,1,7742,training
-B-4635,"2,6-pyridinedicarboxylic acid","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",WJJMNDUMQPNECX-UHFFFAOYSA-N,OC(=O)c1cccc(n1)C(O)=O,-1.5241,0.0,1,G1,167.11999999999998,0.4779999999999998,38.1556,12.0,3.0,2.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,87.49000000000001,67.29244703371624,3.121805775248301,304.683190204761,1,7742,training
-B-4636,"3,4-pyridinedicarboxylic acid","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",MUYSADWCWFFZKR-UHFFFAOYSA-N,OC(=O)c1ccncc1C(O)=O,-1.8538,0.0,1,G1,167.11999999999998,0.478,38.1556,12.0,3.0,2.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,87.49000000000001,67.29244703371624,3.267076195703771,300.933190204761,1,7742,training
-B-4637,"3,5-pyridinedicarboxylic acid","InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)",MPFLRYZEEAQMLQ-UHFFFAOYSA-N,OC(=O)c1cncc(c1)C(O)=O,-2.2230000000000003,0.0,1,G1,167.11999999999998,0.478,38.15560000000001,12.0,3.0,2.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,87.49000000000001,67.29244703371624,3.121805775248301,304.683190204761,1,7742,training
-B-4638,nicotinic acid,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",PVNIIMVLHYAWGP-UHFFFAOYSA-N,OC(=O)c1cccnc1,-0.835,0.4749680521383898,3,G5,123.11099999999998,0.7797999999999999,31.196299999999997,9.0,2.0,1.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,50.19,51.97174906707986,2.981454614041131,207.5576620543373,1,7742,training
-B-4640,"1-octanesulfonamide, n-(octylsulfonyl)-","InChI=1S/C16H35NO4S2/c1-3-5-7-9-11-13-15-22(18,19)17-23(20,21)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3",GLIMMBJQTXCOMG-UHFFFAOYSA-N,CCCCCCCC[S](=O)(=O)N[S](=O)(=O)CCCCCCCC,-3.9145,0.4972499999999999,2,G3,369.5930000000004,3.956600000000003,97.46130000000008,23.0,4.0,1.0,7.0,16.0,140.0,0.0,0.0,0.0,0.0,80.31,143.2847967122169,3.91924478369086,428.3087036589821,1,7742,training
-B-4641,chloroacetamide,"InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)",VXIVSQZSERGHQP-UHFFFAOYSA-N,NC(=O)CCl,-0.0166,0.1228277576040234,3,G5,93.513,-0.2895000000000001,19.9144,5.0,1.0,1.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,43.09,34.90887216616431,2.847378923087672,44.912609383243264,1,7742,training
-B-4642,bromoacetamide,"InChI=1S/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5)",JUIKUQOUMZUFQT-UHFFFAOYSA-N,NC(=O)CBr,0.0643,0.0,1,G1,137.964,-0.1333999999999999,22.9884,5.0,1.0,1.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,43.09,38.473153544924,2.847378923087672,44.912609383243264,1,7742,training
-B-4643,"butanamide, 2-chloro-2-ethyl-","InChI=1S/C6H12ClNO/c1-3-6(7,4-2)5(8)9/h3-4H2,1-2H3,(H2,8,9)",AFVUGDZUMJEIHX-UHFFFAOYSA-N,CCC(Cl)(CC)C(N)=O,-1.0289,0.0,1,G1,149.62099999999998,1.2693,38.3604,9.0,1.0,1.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,43.09,60.368640623750736,4.090340515801205,109.6254878262668,1,7742,training
-B-4645,"propanamide, 2,3-dichloro-","InChI=1S/C3H5Cl2NO/c4-1-2(5)3(6)7/h2H,1H2,(H2,6,7)",SQGUQSRDWXDLIH-UHFFFAOYSA-N,NC(=O)C(Cl)CCl,-0.5138,0.0,1,G1,141.985,0.3178999999999999,29.5554,7.0,1.0,1.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,43.09,51.5770805074426,3.34341705895396,75.33515884998701,1,7742,training
-B-4646,n-methylacetanilide,"InChI=1S/C9H11NO/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3",LMTGCJANOQOGPI-UHFFFAOYSA-N,CN(C(C)=O)c1ccccc1,-0.951,0.1004999999999999,2,G3,149.19299999999998,1.6693,45.52600000000003,11.0,1.0,0.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,20.31,66.44758523293392,2.851177890164404,242.9994627262031,1,7742,training
-B-4647,propachlor,"InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",MFOUDYKPLGXPGO-UHFFFAOYSA-N,CC(C)N(C(=O)CCl)c1ccccc1,-2.4806,0.2603,2,G3,211.69200000000004,2.666800000000001,59.78400000000004,14.0,1.0,0.0,3.0,3.0,76.0,1.0,0.0,0.0,1.0,20.31,89.48073568860885,2.9490603525213714,297.4156580655714,1,7742,training
-B-4650,acetochlor,"InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",VTNQPKFIQCLBDU-UHFFFAOYSA-N,CCOCN(C(=O)CCl)c1c(C)cccc1CC,-3.0827,0.0,1,G1,269.772,3.1232200000000017,75.25600000000004,18.0,2.0,0.0,4.0,6.0,100.0,1.0,0.0,0.0,1.0,29.54,113.68910726130554,3.1439293404994157,406.7805068733243,1,7742,training
-C-9,glycine,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",DHMQDGOQFOQNFH-UHFFFAOYSA-N,NCC(O)=O,0.92,0.19875452565,2,G3,75.067,-0.9703,16.6902,5.0,2.0,2.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,63.32,29.39983969147865,2.847378923087672,42.91260938324327,1,7742,training
-C-20,isobutyl  carbamate,"InChI=1S/C5H11NO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H2,6,7)",BRUZQRBVNRKLJG-UHFFFAOYSA-N,CC(C)COC(N)=O,-0.3,0.0,1,G1,117.148,0.7377,30.37339999999999,8.0,2.0,1.0,3.0,2.0,48.0,0.0,0.0,0.0,0.0,52.32,48.81397751197934,3.0500782919131915,80.49785513558373,1,7742,training
-C-23,tert-butyl  carbamate,"InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)",LFKDJXLFVYVEFG-UHFFFAOYSA-N,CC(C)(C)OC(N)=O,0.1,0.0,1,G1,117.148,0.8802000000000001,30.42139999999999,8.0,2.0,1.0,3.0,0.0,48.0,0.0,0.0,0.0,0.0,52.32,48.81397751197934,3.5512529243669317,93.09201719290463,1,7742,training
-C-30,d-glucose;  dextrose,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2",WQZGKKKJIJFFOK-UHFFFAOYSA-N,OCC1OC(O)C(O)C(O)C1O,0.74,0.1015253262737924,4,G5,180.156,-3.2214000000000005,35.986,12.0,6.0,5.0,6.0,1.0,72.0,0.0,1.0,1.0,1.0,110.38,68.64284443677029,2.634408987061597,146.2188491003481,1,7742,training
-C-32,"2,4-hexadienoic acid;  sorbic  acid","InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+",WSWCOQWTEOXDQX-MQQKCMAXSA-N,C\C=C\C=C\C(O)=O,-1.77,0.0839362904618378,3,G5,112.128,1.2033,31.589799999999983,8.0,1.0,1.0,2.0,2.0,44.0,0.0,0.0,0.0,0.0,37.3,48.14051138768385,3.500112596554556,122.49022499567306,1,7742,training
-C-33,l-serine,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)",MTCFGRXMJLQNBG-UHFFFAOYSA-N,NC(CO)C(O)=O,-0.02,0.4212105919356122,4,G5,105.093,-1.6094000000000002,22.697,7.0,3.0,3.0,4.0,2.0,42.0,0.0,0.0,0.0,0.0,83.55000000000001,40.55901555807127,3.3434170589539605,72.58027134782354,1,7742,training
-C-43,hexachloroethane,"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",VHHHONWQHHHLTI-UHFFFAOYSA-N,ClC(Cl)(Cl)C(Cl)(Cl)Cl,-3.94,0.338436171563003,3,G5,236.74,3.7268,40.580000000000005,8.0,0.0,0.0,6.0,0.0,50.0,0.0,0.0,0.0,0.0,0.0,76.92379050351619,4.020391543176799,61.50977500432693,1,7742,training
-C-45,glutaric  acid;  pentanedioic  acid,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",JFCQEDHGNNZCLN-UHFFFAOYSA-N,OC(=O)CCCC(O)=O,1.0,0.5490839103806231,3,G4,132.115,0.3259,29.12259999999999,9.0,2.0,2.0,4.0,4.0,52.0,0.0,0.0,0.0,0.0,74.6,52.11053118989553,3.1028259423155773,104.12640240679956,1,7742,training
-C-48,succinic  acid;  butanedioic acid,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",KDYFGRWQOYBRFD-UHFFFAOYSA-N,OC(=O)CCC(O)=O,-0.17,0.0197619724611577,3,G5,118.088,-0.0641999999999998,24.505599999999998,8.0,2.0,2.0,4.0,3.0,46.0,0.0,0.0,0.0,0.0,74.6,45.74558907549893,3.1818458670936187,92.60593781761293,1,7742,training
-C-49,penicillamine;  2-amino-3-mercapto-3-methylbutanoic acid,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)",VVNCNSJFMMFHPL-UHFFFAOYSA-N,CC(C)(S)C(N)C(O)=O,-0.13,0.0,1,G1,149.215,0.1066999999999998,38.67619999999999,9.0,3.0,3.0,4.0,2.0,54.0,0.0,0.0,0.0,0.0,63.32,59.64973269807019,4.040215640745235,118.61662740247264,1,7742,training
-C-54,"adipic  acid; 1,6-hexanedioic acid","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",WNLRTRBMVRJNCN-UHFFFAOYSA-N,OC(=O)CCCCC(O)=O,-0.82,0.1180919922671118,6,G5,146.14200000000002,0.7160000000000002,33.73959999999999,10.0,2.0,2.0,4.0,5.0,58.0,0.0,0.0,0.0,0.0,74.6,58.475473304292144,3.0550899395377584,113.70950594454668,1,7742,training
-C-59,dl-malic acid;  dl-2-hydroxybutanedioic acid;  hydroxysuccinic acid,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",BJEPYKJPYRNKOW-UHFFFAOYSA-N,OC(CC(O)=O)C(O)=O,0.64,0.1561988766033257,4,G5,134.08699999999996,-1.0934,25.895399999999995,9.0,3.0,3.0,5.0,3.0,52.0,0.0,0.0,0.0,0.0,94.83,50.53982282769493,3.632432151939845,128.919684538544,1,7742,training
-C-63,phenol,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",ISWSIDIOOBJBQZ-UHFFFAOYSA-N,OC1=CC=CC=C1,-0.04,0.0234158540784277,3,G5,94.113,1.3922,28.106799999999996,7.0,1.0,1.0,1.0,0.0,36.0,1.0,0.0,0.0,1.0,20.23,42.22563687169298,3.0214653097240864,134.10736969541455,1,7742,training
-C-65,l-glutamine,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)",ZDXPYRJPNDTMRX-UHFFFAOYSA-N,NC(CCC(N)=O)C(O)=O,-0.54,0.005,2,G3,146.14600000000002,-1.3361999999999998,34.03959999999999,10.0,3.0,3.0,5.0,4.0,58.0,0.0,0.0,0.0,0.0,106.41,57.996078831724944,3.4907296603908136,145.8284895747849,1,7742,training
-C-69,"methyprylon;  3,3-diethyl-5-methyl-2,4-piperidinedione","InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)",SIDLZWOQUZRBRU-UHFFFAOYSA-N,CCC1(CC)C(=O)NCC(C)C1=O,-0.38,0.0,1,G1,183.251,1.1278,50.19570000000003,13.0,2.0,1.0,3.0,2.0,74.0,0.0,1.0,1.0,1.0,46.17,78.89080528756537,3.0011226361089163,231.07924487569684,1,7742,training
-C-72,l(+)-arginine,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",ODKSFYDXXFIFQN-UHFFFAOYSA-N,NC(CCCNC(N)=N)C(O)=O,0.0,0.0435535813227057,4,G5,174.204,-1.338429999999999,44.762000000000015,12.0,3.0,5.0,6.0,5.0,70.0,0.0,0.0,0.0,0.0,125.22,70.43471202895064,3.3118352065890755,170.93102051518318,1,7742,training
-C-74,methomyl,"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4-",UHXUZOCRWCRNSJ-DAXSKMNVSA-N,CNC(=O)O\N=C(\C)SC,-1.21,0.0,1,G1,162.214,1.0388,42.16470000000002,10.0,4.0,1.0,5.0,1.0,58.0,0.0,0.0,0.0,0.0,50.69,63.99642000927801,3.608044380766722,146.58337707694835,1,7742,training
-C-79,"5,5-dimethylbarbituric  acid","InChI=1S/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)",LAOZSCRCYVBSJA-UHFFFAOYSA-N,CC1(C)C(=O)NC(=O)NC1=O,-1.74,0.0,1,G1,156.141,-0.6214000000000002,35.46239999999999,11.0,3.0,2.0,5.0,0.0,60.0,0.0,1.0,1.0,1.0,75.27000000000001,63.14242111363073,2.930240445198694,222.21195064185667,1,7742,training
-C-81,"1,3-phenylenediamine;  1,3-diaminobenzene","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",WZCQRUWWHSTZEM-UHFFFAOYSA-N,NC1=CC(=CC=C1)N,0.51,0.106096776460592,3,G5,108.144,0.851,35.2668,8.0,2.0,2.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,52.04,48.11118451352239,3.077660437970554,166.38833891467198,1,7742,training
-C-86,"spiro-5,5-dimethylenebarbituric  acid","InChI=1S/C6H6N2O3/c9-3-6(1-2-6)4(10)8-5(11)7-3/h1-2H2,(H2,7,8,9,10,11)",PQVZDTWRGIHYCU-UHFFFAOYSA-N,O=C1NC(=O)C2(CC2)C(=O)N1,-1.89,0.0,1,G1,154.125,-0.8674000000000002,33.3484,11.0,3.0,2.0,5.0,0.0,58.0,0.0,2.0,2.0,2.0,75.27,62.1365899601015,2.2951607917374077,245.0009609337457,1,7742,training
-C-88,1-cyclohexyl-3-decylurea,"InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)",LPXYBLIRYGCMPQ-UHFFFAOYSA-N,CCCCCCCCCCNC(=O)NC1CCCCC1,-2.81,0.0,1,G1,282.47200000000004,4.759000000000004,86.01740000000007,20.0,1.0,2.0,3.0,10.0,118.0,0.0,1.0,1.0,1.0,41.13,124.83374017190594,1.8383285946614136,237.14450308522768,1,7742,training
-C-91,4-ethylphenol,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",HXDOZKJGKXYMEW-UHFFFAOYSA-N,CCC1=CC=C(O)C=C1,-1.4,0.1081023502162792,3,G5,122.16699999999996,1.9546,37.48480000000001,9.0,1.0,1.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,2.881555877646136,176.26405299160075,1,7742,training
-C-94,5-ethyl-5-methylbarbituric  acid,"InChI=1S/C7H10N2O3/c1-3-7(2)4(10)8-6(12)9-5(7)11/h3H2,1-2H3,(H2,8,9,10,11,12)",RCFRTWDBBMGLGK-UHFFFAOYSA-N,CCC1(C)C(=O)NC(=O)NC1=O,-1.23,0.0,1,G1,170.16799999999998,-0.2312999999999999,40.0794,12.0,3.0,2.0,5.0,1.0,66.0,0.0,1.0,1.0,1.0,75.27000000000001,69.50736322802734,2.951250011669165,239.3771031689145,1,7742,training
-C-104,"spiro-5,5-trimethylenebarbituric acid;  6,8-diazaspiro[3.5]nonane-5,7,9-trione","InChI=1S/C7H8N2O3/c10-4-7(2-1-3-7)5(11)9-6(12)8-4/h1-3H2,(H2,8,9,10,11,12)",VQDXQNNYGSEHPU-UHFFFAOYSA-N,O=C1NC(=O)C2(CCC2)C(=O)N1,-1.66,0.0,1,G1,168.15200000000002,-0.4773,37.96540000000001,12.0,3.0,2.0,5.0,0.0,64.0,0.0,2.0,2.0,2.0,75.27,68.50153207449812,2.280350879832568,258.3760757694864,1,7742,training
-C-105,"1,2,4,5-tetramethylbenzene;  durene","InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3",SQNZJJAZBFDUTD-UHFFFAOYSA-N,CC1=CC(=C(C)C=C1C)C,-3.84,0.3731,2,G3,134.22199999999998,2.9202800000000018,45.39000000000002,10.0,0.0,0.0,0.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708339,3.2824629074535228,196.2103774276832,1,7742,training
-C-107,"1,4-dichlorobenzene",InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,OCJBOOLMMGQPQU-UHFFFAOYSA-N,ClC1=CC=C(Cl)C=C1,-3.35,0.1518478482041936,6,G5,147.00400000000002,2.993400000000001,36.46200000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,58.03793557326031,3.0324555320336755,145.38833891467198,1,7742,training
-C-109,"5,5-diethylbarbituric  acid;  veronal;  barbital;  barbitone","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",FTOAOBMCPZCFFF-UHFFFAOYSA-N,CCC1(CC)C(=O)NC(=O)NC1=O,-1.42,0.4685682115646438,3,G5,184.195,0.1587999999999999,44.69640000000001,13.0,3.0,2.0,5.0,2.0,72.0,0.0,1.0,1.0,1.0,75.27000000000001,75.87230534242397,3.0073639750208327,246.56270446889653,1,7742,training
-C-111,5-allyl-5-methylbarbituric  acid;  5-allyl-5-methylbarbiturate,"InChI=1S/C8H10N2O3/c1-3-4-8(2)5(11)9-7(13)10-6(8)12/h3H,1,4H2,2H3,(H2,9,10,11,12,13)",WMSQREUDUHHDDC-UHFFFAOYSA-N,CC1(CC=C)C(=O)NC(=O)NC1=O,-1.16,0.0,1,G1,182.179,-0.0652,44.60240000000001,13.0,3.0,2.0,5.0,2.0,70.0,0.0,1.0,1.0,1.0,75.27000000000001,75.1827023102397,2.949579457456608,275.7642645701818,1,7742,training
-C-112,3-hydroxybenzaldehyde,"InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H",IAVREABSGIHHMO-UHFFFAOYSA-N,OC1=CC=CC(=C1)C=O,-1.23,0.29125,2,G3,122.12299999999998,1.2047,33.4943,9.0,2.0,1.0,2.0,1.0,46.0,1.0,0.0,0.0,1.0,37.3,52.75210108613335,3.070760681783566,217.91106510209752,1,7742,training
-C-122,"phloroglucinol;  1,3,5-benzenetriol;  1,3,5-trihydroxybenzene","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",QCDYQQDYXPDABM-UHFFFAOYSA-N,OC1=CC(=CC(=C1)O)O,-1.05,0.0126999999999999,2,G3,126.11099999999996,0.8033999999999997,31.436399999999992,9.0,3.0,3.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,60.69,51.814104376085,3.165670309917317,169.06517765499825,1,7742,training
-C-124,5-ethyl-5-propylbarbituric  acid,"InChI=1S/C9H14N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3-5H2,1-2H3,(H2,10,11,12,13,14)",XIBUBTQSOGWALU-UHFFFAOYSA-N,CCCC1(CC)C(=O)NC(=O)NC1=O,-1.49,0.0,1,G1,198.222,0.5489,49.313400000000016,14.0,3.0,2.0,5.0,3.0,78.0,0.0,1.0,1.0,1.0,75.27000000000001,82.23724745682058,2.973421401450698,265.7816541110614,1,7742,training
-C-128,ethallobarbital;  5-allyl-5-ethylbarbituric  acid,"InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)",QPADNTZLUBYNEN-UHFFFAOYSA-N,CCC1(CC=C)C(=O)NC(=O)NC1=O,-1.61,0.0392499999999998,2,G3,196.206,0.3249000000000001,49.219400000000014,14.0,3.0,2.0,5.0,3.0,76.0,0.0,1.0,1.0,1.0,75.27000000000001,81.54764442463632,3.029713363154092,289.1789276376484,1,7742,training
-C-132,"metharbital;  5,5-diethyl-1-methylbarbituric acid","InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)",FWJKNZONDWOGMI-UHFFFAOYSA-N,CCC1(CC)C(=O)NC(=O)N(C)C1=O,-2.1,0.0939683752948594,3,G5,198.222,0.5009999999999999,49.32370000000002,14.0,3.0,1.0,5.0,2.0,78.0,0.0,1.0,1.0,1.0,66.48,82.4472189434159,3.115227612022728,294.4321921301733,1,7742,training
-C-133,"5,5-(spirocyclohexyl)barbituric  acid;  spiro-5,5-pentamethylenebarbituric acid","InChI=1S/C9H12N2O3/c12-6-9(4-2-1-3-5-9)7(13)11-8(14)10-6/h1-5H2,(H2,10,11,12,13,14)",NBLIVIWUPTWDMD-UHFFFAOYSA-N,O=C1NC(=O)C2(CCCCC2)C(=O)N1,-3.06,0.0,1,G1,196.206,0.3029,47.19940000000002,14.0,3.0,2.0,5.0,0.0,76.0,0.0,2.0,2.0,2.0,75.27,81.23141630329135,2.267090621682073,283.1789276376484,1,7742,training
-C-137,4-methylbenzoic acid,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",LPNBBFKOUUSUDB-UHFFFAOYSA-N,CC1=CC=C(C=C1)C(O)=O,-2.53,0.0362500000000001,2,G3,136.14999999999998,1.69322,38.13830000000001,10.0,1.0,1.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,59.11704320052995,3.003400684579818,235.9394333808837,1,7742,training
-C-144,5-methyl-5-(3-methyl-2-butenyl)barbituric  acid,"InChI=1S/C10H14N2O3/c1-6(2)4-5-10(3)7(13)11-9(15)12-8(10)14/h4H,5H2,1-3H3,(H2,11,12,13,14,15)",CVWHRDJDXCEZGH-UHFFFAOYSA-N,CC(C)=CCC1(C)C(=O)NC(=O)NC1=O,-2.6,0.0,1,G1,210.233,0.7149999999999999,53.836400000000026,15.0,3.0,2.0,5.0,2.0,82.0,0.0,1.0,1.0,1.0,75.27000000000001,87.91258653903294,2.9007059860382536,333.67900166923835,1,7742,training
-C-145,benzyl  carbamate,"InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)",PUJDIJCNWFYVJX-UHFFFAOYSA-N,NC(=O)OCC1=CC=CC=C1,-0.35,0.0,1,G1,151.165,1.2819000000000005,40.81440000000002,11.0,2.0,1.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,52.32000000000001,64.77624537485353,2.453018743531937,233.10719092921428,1,7742,training
-C-146,methidathion,"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",MEBQXILRKZHVCX-UHFFFAOYSA-N,COC1=NN(CS[P](=S)(OC)OC)C(=O)S1,-3.1,0.0543,2,G3,302.339,1.5214,68.82000000000002,16.0,9.0,0.0,10.0,6.0,92.0,1.0,0.0,0.0,1.0,62.580000000000005,105.81636614652189,2.70750912340813,437.2272019195011,1,7742,training
-C-150,isoniazid;  isonicotinic acid hydrazide;  inh,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",QRXWMOHMRWLFEY-UHFFFAOYSA-N,NNC(=O)C1=CC=NC=C1,-0.04,0.0245,2,G3,137.142,-0.3149000000000006,35.89060000000001,10.0,3.0,2.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,68.00999999999999,58.03740421573959,2.8526279288191434,221.69435494406167,1,7742,training
-C-151,butabarbital;  5-sec-butyl-5-ethylbarbituric acid,"InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",ZRIHAIZYIMGOAB-UHFFFAOYSA-N,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,-2.39,0.0,1,G1,212.249,0.7948999999999999,53.86040000000002,15.0,3.0,2.0,5.0,3.0,84.0,0.0,1.0,1.0,1.0,75.27000000000001,88.6021895712172,3.1053348201628164,291.78936172707694,1,7742,training
-C-152,2-fluorobenzoic  acid,"InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",NSTREUWFTAOOKS-UHFFFAOYSA-N,OC(=O)C1=C(F)C=CC=C1,-1.39,0.0504,2,G3,140.113,1.5239,33.359300000000005,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,56.917636489059575,3.1529414466808685,257.53794892648057,1,7742,training
-C-154,"5,5-diisopropylbarbituric acid","InChI=1S/C10H16N2O3/c1-5(2)10(6(3)4)7(13)11-9(15)12-8(10)14/h5-6H,1-4H3,(H2,11,12,13,14,15)",NSQYIEOSFPLTJA-UHFFFAOYSA-N,CC(C)C1(C(C)C)C(=O)NC(=O)NC1=O,-2.77,0.0,1,G1,212.249,0.6507999999999999,53.79040000000002,15.0,3.0,2.0,5.0,2.0,84.0,0.0,1.0,1.0,1.0,75.27000000000001,88.6021895712172,3.214800417998229,290.62919048309067,1,7742,training
-C-158,anthranilic  acid;  2-aminobenzoic  acid,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",RWZYAGGXGHYGMB-UHFFFAOYSA-N,NC1=C(C=CC=C1)C(O)=O,-1.52,0.0454050545562219,3,G5,137.13799999999998,0.967,37.81370000000001,10.0,2.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,63.32,58.09199178314606,3.1529414466808694,257.53794892648057,1,7742,training
-C-161,3-hydroxybenzoic acid,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",IJFXRHURBJZNAO-UHFFFAOYSA-N,OC(=O)C1=CC(=CC=C1)O,-1.24,0.01995,2,G3,138.122,1.0904,35.066100000000006,10.0,2.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,57.53,57.54633483832936,3.0698992657592745,254.78306142431708,1,7742,training
-C-163,5-ethyl-5-pentylbarbituric acid;  5-amyl-5-ethylbarbituric  acid,"InChI=1S/C11H18N2O3/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16)",XYGXSCVUMIDZRR-UHFFFAOYSA-N,CCCCCC1(CC)C(=O)NC(=O)NC1=O,-2.51,0.1671499999999999,2,G3,226.276,1.3291,58.54740000000003,16.0,3.0,2.0,5.0,5.0,90.0,0.0,1.0,1.0,1.0,75.27000000000001,94.9671316856138,2.788484477314955,292.3515359368125,1,7742,training
-C-170,4-nitrophenol,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",BTJIUGUIPKRLHP-UHFFFAOYSA-N,OC1=CC=C(C=C1)[N+]([O-])=O,-0.94,0.1391028476423909,3,G5,139.11,1.3003999999999998,34.76120000000001,10.0,3.0,1.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,63.37,56.87861259419278,3.003400684579818,241.6747708743933,1,7742,training
-C-171,2-nitroaniline,"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",DPJCXCZTLWNFOH-UHFFFAOYSA-N,NC1=C(C=CC=C1)[N+]([O-])=O,-1.96,1.2360319648475886,4,G4,138.12599999999998,1.177,37.508800000000015,10.0,3.0,1.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,69.16,57.42426953900948,3.1529414466808694,259.67965837655686,1,7742,training
-C-173,hexamethylbenzene,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,YUWFEBAXEOLKSG-UHFFFAOYSA-N,CC1=C(C)C(=C(C)C(=C1C)C)C,-5.23,0.3045999999999997,2,G3,162.27599999999998,3.5371200000000025,54.86400000000003,12.0,0.0,0.0,0.0,0.0,66.0,1.0,0.0,0.0,1.0,0.0,75.6210558058766,3.603567451474548,214.30309024251744,1,7742,training
-C-175,3-nitrophenol,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",RTZZCYNQPHTPPL-UHFFFAOYSA-N,OC1=CC(=CC=C1)[N+]([O-])=O,-1.07,0.0285,2,G3,139.11,1.3003999999999998,34.76120000000001,10.0,3.0,1.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,63.37,56.87861259419278,3.069899265759275,258.9247708743934,1,7742,training
-C-177,pentyl 4-(3-cyclohexylureido)butanoate;  4-(3-cyclohexylureido)butanoic acid pentyl ester,"InChI=1S/C16H30N2O3/c1-2-3-7-13-21-15(19)11-8-12-17-16(20)18-14-9-5-4-6-10-14/h14H,2-13H2,1H3,(H2,17,18,20)",RQHYVHQLEWVZJX-UHFFFAOYSA-N,CCCCCOC(=O)CCCNC(=O)NC1CCCCC1,-2.3,0.0,1,G1,298.4270000000001,3.1319000000000017,83.12540000000006,21.0,3.0,2.0,5.0,9.0,122.0,0.0,1.0,1.0,1.0,67.42999999999999,127.74386538705996,1.9450379132527984,301.89721411270165,1,7742,training
-C-178,5-ethyl-5-(3-methyl-2-butenyl)barbituric  acid,"InChI=1S/C11H16N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h5H,4,6H2,1-3H3,(H2,12,13,14,15,16)",VDVCBHJNKZNXKT-UHFFFAOYSA-N,CCC1(CC=C(C)C)C(=O)NC(=O)NC1=O,-2.25,0.0,1,G1,224.26,1.1050999999999995,58.45340000000003,16.0,3.0,2.0,5.0,3.0,88.0,0.0,1.0,1.0,1.0,75.27000000000001,94.27752865342954,3.006647572562854,347.4259647966728,1,7742,training
-C-179,prostaglandin f2alpha;  dinoprost,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+",PXGPLTODNUVGFL-RTYMFESYSA-N,CCCCCC(O)/C=C/C1C(O)CC(O)C1C\C=C\CCCC(O)=O,-2.33,0.0,1,G1,354.48700000000014,3.0429000000000013,98.14320000000004,25.0,4.0,4.0,5.0,12.0,144.0,0.0,1.0,1.0,1.0,97.99,150.62657109229517,2.462440540805068,431.8024499631732,1,7742,training
-C-183,"5,5-(spirocyclohexyl)thiobarbituric  acid;  5,5-spiropentamethylene-2-thiobarbituric acid","InChI=1S/C9H12N2O2S/c12-6-9(4-2-1-3-5-9)7(13)11-8(14)10-6/h1-5H2,(H2,10,11,12,13,14)",XIOUPQUYEUYPAW-UHFFFAOYSA-N,O=C1NC(=S)NC(=O)C12CCCCC2,-3.46,0.0,1,G1,212.27399999999997,0.4677999999999995,54.40140000000002,14.0,3.0,2.0,5.0,0.0,76.0,0.0,2.0,2.0,2.0,58.2,87.42867445045246,2.267090621682073,285.93381513981194,1,7742,training
-C-188,hexethal;  5-ethyl-5-hexylbarbituric acid,"InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)",PSTVHRSUNBSVIJ-UHFFFAOYSA-N,CCCCCCC1(CC)C(=O)NC(=O)NC1=O,-3.05,0.0,1,G1,240.303,1.7191999999999998,63.16440000000004,17.0,3.0,2.0,5.0,6.0,96.0,0.0,1.0,1.0,1.0,75.27000000000001,101.3320738000104,2.6810184590014075,305.7124307904384,1,7742,training
-C-191,"spiro-5,5-cyclooctylbarbituric  acid;  spiro-5,5-heptamethylenebarbituric acid","InChI=1S/C11H16N2O3/c14-8-11(9(15)13-10(16)12-8)6-4-2-1-3-5-7-11/h1-7H2,(H2,12,13,14,15,16)",RQNKKIXVVHCBKY-UHFFFAOYSA-N,O=C1NC(=O)C2(CCCCCCC2)C(=O)N1,-2.98,0.0,1,G1,224.26,1.0831,56.43340000000003,16.0,3.0,2.0,5.0,0.0,88.0,0.0,2.0,2.0,2.0,75.27,93.96130053208458,2.213501074254922,308.12137657048413,1,7742,training
-C-192,1-adamantan-1'-yl-3-decylurea,"InChI=1S/C21H38N2O/c1-2-3-4-5-6-7-8-9-10-22-20(24)23-21-14-17-11-18(15-21)13-19(12-17)16-21/h17-19H,2-16H2,1H3,(H2,22,23,24)",KDYRDODPBAFNHJ-UHFFFAOYSA-N,CCCCCCCCCCNC(=O)N[C]12C[CH]3[CH2]C([CH2][CH](C3)C1)C2,-5.83,0.0,1,G1,334.5480000000002,5.395100000000005,100.04740000000008,24.0,1.0,2.0,3.0,10.0,138.0,0.0,4.0,4.0,4.0,41.13,148.28184632243392,1.2559369327854404,371.3587126455221,1,7742,training
-C-194,vinbarbital;  5-ethyl-5-(1-methyl-1-butenyl)barbituric  acid,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+",RAFOHKSPUDGZPR-VOTSOKGWSA-N,CC/C=C(C)/C1(CC)C(=O)NC(=O)NC1=O,-2.31,0.0,1,G1,224.26,1.1050999999999995,58.45340000000003,16.0,3.0,2.0,5.0,3.0,88.0,0.0,1.0,1.0,1.0,75.27000000000001,94.27752865342954,3.2037805931017176,351.4259647966728,1,7742,training
-C-196,indole,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",SIKJAQJRHWYJAI-UHFFFAOYSA-N,[NH]1C=CC2=C1C=CC=C2,-1.21,0.1536480010500001,2,G3,117.15099999999995,2.1678999999999995,38.29870000000002,9.0,0.0,1.0,1.0,0.0,44.0,2.0,0.0,0.0,2.0,15.79,53.32222807224647,2.9546597902851044,278.54542122074673,1,7742,training
-C-197,talbutal;  5-allyl-5-sec-butylbarbituric  acid,"InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)",BJVVMKUXKQHWJK-UHFFFAOYSA-N,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,-2.02,0.0,1,G1,224.26,0.961,58.38340000000002,16.0,3.0,2.0,5.0,4.0,88.0,0.0,1.0,1.0,1.0,75.27000000000001,94.27752865342954,3.1578567421981303,329.1388378978494,1,7742,training
-C-206,3-acetylaminophenol;  3-hydroxyacetanilide,"InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)",QLNWXBAGRTUKKI-UHFFFAOYSA-N,CC(=O)NC1=CC=CC(=C1)O,-1.06,0.0,1,G1,151.165,1.3505999999999998,42.41050000000002,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,49.33,64.66690538413799,2.790931451480763,270.54949758389114,1,7742,training
-C-207,5-ethyl-5-heptylbarbituric  acid,"InChI=1S/C13H22N2O3/c1-3-5-6-7-8-9-13(4-2)10(16)14-12(18)15-11(13)17/h3-9H2,1-2H3,(H2,14,15,16,17,18)",FLJQERBDKWFELA-UHFFFAOYSA-N,CCCCCCCC1(CC)C(=O)NC(=O)NC1=O,-3.43,0.0,1,G1,254.33,2.1093,67.78140000000003,18.0,3.0,2.0,5.0,7.0,102.0,0.0,1.0,1.0,1.0,75.27000000000001,107.69701591440705,2.577524415827032,319.1280580656219,1,7742,training
-C-209,3-anisic  acid;  3-methoxybenzoic  acid,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",XHQZJYCNDZAGLW-UHFFFAOYSA-N,COC1=CC(=CC=C1)C(O)=O,-1.93,0.0,1,G1,152.14899999999997,1.3934,39.953300000000006,11.0,2.0,1.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,46.53,64.23058843003683,3.00588921891474,267.7946100817276,1,7742,training
-C-212,2-acetylaminophenol;  2-hydroxyacetanilide,"InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)",ADVGKWPZRIDURE-UHFFFAOYSA-N,CC(=O)NC1=C(O)C=CC=C1,-2.13,0.8191976982932073,3,G4,151.165,1.3505999999999998,42.41050000000002,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,49.33,64.66690538413799,2.857454153563621,270.54949758389114,1,7742,training
-C-217,2-anisic  acid;  2-methoxybenzoic  acid,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",ILUJQPXNXACGAN-UHFFFAOYSA-N,COC1=CC=CC=C1C(O)=O,-1.6,0.05835,2,G3,152.14899999999997,1.3934,39.953300000000006,11.0,2.0,1.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,46.53,64.23058843003683,3.121219318886157,267.7946100817276,1,7742,training
-C-218,5-isopropyl-5-(3-methyl-2-butenyl)barbituric  acid,"InChI=1S/C12H18N2O3/c1-7(2)5-6-12(8(3)4)9(15)13-11(17)14-10(12)16/h5,8H,6H2,1-4H3,(H2,13,14,15,16,17)",ZCDHRBAYNFWZBH-UHFFFAOYSA-N,CC(C)C1(CC=C(C)C)C(=O)NC(=O)NC1=O,-2.59,0.0,1,G1,238.287,1.3510999999999995,63.00040000000004,17.0,3.0,2.0,5.0,3.0,94.0,0.0,1.0,1.0,1.0,75.27000000000001,100.64247076782615,3.1323563177496307,372.55492181215095,1,7742,training
-C-222,5-methylsalicylic  acid,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",DLGBEGBHXSAQOC-UHFFFAOYSA-N,CC1=CC(=C(O)C=C1)C(O)=O,-2.76,0.0,1,G1,152.14899999999997,1.3988199999999995,39.80310000000001,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,57.53,63.91127695272596,3.232208870305491,291.3886867286258,1,7742,training
-C-226,5-ethyl-5-octylbarbituric  acid,"InChI=1S/C14H24N2O3/c1-3-5-6-7-8-9-10-14(4-2)11(17)15-13(19)16-12(14)18/h3-10H2,1-2H3,(H2,15,16,17,18,19)",NTYYDJWPKCQQIB-UHFFFAOYSA-N,CCCCCCCCC1(CC)C(=O)NC(=O)NC1=O,-3.94,0.0,1,G1,268.357,2.4994,72.39840000000004,19.0,3.0,2.0,5.0,8.0,108.0,0.0,1.0,1.0,1.0,75.27000000000001,114.06195802880364,2.481974676008492,332.60023954948133,1,7742,training
-C-229,3-nitrobenzaldehyde,InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,ZETIVVHRRQLWFW-UHFFFAOYSA-N,[O-][N+](=O)C1=CC=CC(=C1)C=O,-1.98,0.0064499999999999,2,G3,151.12099999999998,1.4073,38.48390000000001,11.0,3.0,0.0,4.0,2.0,56.0,1.0,0.0,0.0,1.0,60.21,62.61084305643713,3.0995997413346403,295.4920897763861,1,7742,training
-C-231,thiopental;  5-ethyl-5-(2-pentyl)-2-thiobarbituric  acid,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",IUJDSEJGGMCXSG-UHFFFAOYSA-N,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,-3.6,0.1200000000000001,2,G3,242.344,1.3499,65.67940000000003,16.0,3.0,2.0,5.0,4.0,90.0,0.0,1.0,1.0,1.0,58.2,101.1643898327749,3.0460336908423664,307.9462521949897,1,7742,training
-C-234,ethyl 4-hydroxybenzoate;  ethylparaben,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",NUVBSKCKDOMJSU-UHFFFAOYSA-N,CCOC(=O)C1=CC=C(O)C=C1,-2.2,0.1383240245432793,5,G5,166.176,1.5689,44.06330000000003,12.0,3.0,1.0,3.0,2.0,64.0,1.0,0.0,0.0,1.0,46.53,70.59553054443343,2.753742758109602,263.6070662599115,1,7742,training
-C-236,5-ethylbarbituric acid,"InChI=1S/C6H8N2O3/c1-2-3-4(9)7-6(11)8-5(3)10/h3H,2H2,1H3,(H2,7,8,9,10,11)",FMTLDVACNZDTQL-UHFFFAOYSA-N,CCC1C(=O)NC(=O)NC1=O,-0.92,0.0,1,G1,156.141,-0.6214000000000002,35.46239999999999,11.0,3.0,2.0,5.0,1.0,60.0,0.0,1.0,1.0,1.0,75.27000000000001,63.14242111363073,2.7442166644252244,203.86728533313536,1,7742,training
-C-239,5-aminosalicylic  acid;  mesalamine;  mesalazine,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)",KBOPZPXVLCULAV-UHFFFAOYSA-N,NC1=CC(=C(O)C=C1)C(O)=O,-2.26,0.0,1,G1,153.13699999999997,0.6726000000000001,39.4785,11.0,3.0,3.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,83.55000000000001,62.88622553534207,3.232208870305491,295.7372022742226,1,7742,training
-C-242,3-cyanophenyl  isothiocyanate; 3-isothiocyanatobenzonitrile,InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H,UXCYPHCFQAFVFH-UHFFFAOYSA-N,S=C=NC1=CC=CC(=C1)C#N,-3.19,0.0,1,G1,160.201,2.29258,45.84300000000001,11.0,3.0,0.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,36.15,69.80796976282389,3.124497140594299,345.3548452299175,1,7742,training
-C-244,methyl  4-methoxybenzoate,"InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3",DDIZAANNODHTRB-UHFFFAOYSA-N,COC(=O)C1=CC=C(OC)C=C1,-2.34,0.0362,2,G3,166.176,1.4818,44.33350000000002,12.0,3.0,0.0,3.0,2.0,64.0,1.0,0.0,0.0,1.0,35.53,70.9148420217443,2.843524062030637,263.6070662599115,1,7742,training
-C-246,5-ethyl-5-nonylbarbituric acid,"InChI=1S/C15H26N2O3/c1-3-5-6-7-8-9-10-11-15(4-2)12(18)16-14(20)17-13(15)19/h3-11H2,1-2H3,(H2,16,17,18,19,20)",KMXPZGOJCXKDSG-UHFFFAOYSA-N,CCCCCCCCCC1(CC)C(=O)NC(=O)NC1=O,-4.46,0.0,1,G1,282.384,2.8895,77.01540000000004,20.0,3.0,2.0,5.0,9.0,114.0,0.0,1.0,1.0,1.0,75.27000000000001,120.42690014320026,2.395755574296671,346.1301266476036,1,7742,training
-C-247,methyl 4-(3-adamantan-1-ylureido)butanoate; 4-(3-adamantan-1-ylureido)butanoic acid methyl ester,"InChI=1S/C16H26N2O3/c1-21-14(19)3-2-4-17-15(20)18-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,2-10H2,1H3,(H2,17,18,20)",ZHGXICWKWFWBKM-UHFFFAOYSA-N,COC(=O)CCCNC(=O)N[C]12C[CH]3[CH2]C([CH2][CH](C3)C1)C2,-2.25,0.0,1,G1,294.3950000000001,2.2076,78.68740000000004,21.0,3.0,2.0,5.0,5.0,118.0,0.0,4.0,4.0,4.0,67.42999999999999,125.73220308000148,1.4348667382694669,386.4609389323016,1,7742,training
-C-251,"2,5-dihydroxybenzoic   acid;  gentisic  acid","InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",WXTMDXOMEHJXQO-UHFFFAOYSA-N,OC(=O)C1=CC(=CC=C1O)O,-0.85,0.3194499999999999,2,G3,154.12099999999998,0.7959999999999998,36.730900000000005,11.0,3.0,3.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,77.76,62.34056859052537,3.2322088703054925,292.492089776386,1,7742,training
-C-254,5-tert-butyl-5-(3-methylbut-2-enyl)barbituric  acid,"InChI=1S/C13H20N2O3/c1-8(2)6-7-13(12(3,4)5)9(16)14-11(18)15-10(13)17/h6H,7H2,1-5H3,(H2,14,15,16,17,18)",DRLSBGXFFUXZIN-UHFFFAOYSA-N,CC(C)=CCC1(C(=O)NC(=O)NC1=O)C(C)(C)C,-3.55,0.0,1,G1,252.314,1.7412,67.61740000000003,18.0,3.0,2.0,5.0,2.0,100.0,0.0,1.0,1.0,1.0,75.27000000000001,107.00741288222277,3.274877644011565,406.0075355623199,1,7742,training
-C-256,4-acetamidobenzaldehyde; 4-acetylaminobenzaldehyde,"InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12)",SKLUWKYNZNXSLX-UHFFFAOYSA-N,CC(=O)NC1=CC=C(C=O)C=C1,-1.63,0.0249999999999999,2,G3,163.176,1.4574999999999998,46.133200000000016,12.0,2.0,1.0,3.0,2.0,62.0,1.0,0.0,0.0,1.0,46.17,70.39913584638235,2.773021709979395,289.90177445528485,1,7742,training
-C-261,heptabarbital;  5-(1-cyclohepten-1-yl)-5-ethylbarbituric acid,"InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)",PAZQYDJGLKSCSI-UHFFFAOYSA-N,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2,-3.0,0.0,1,G1,250.29799999999992,1.6392999999999998,65.57340000000002,18.0,3.0,2.0,5.0,2.0,98.0,0.0,1.0,2.0,2.0,75.27000000000001,106.00158172869352,2.390408880550368,405.952293778953,1,7742,training
-C-265,propylparaben;  propyl 4-hydroxybenzoate,"InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3",QELSKZZBTMNZEB-UHFFFAOYSA-N,CCCOC(=O)C1=CC=C(O)C=C1,-2.68,0.0662930326635716,3,G5,180.203,1.959,48.68030000000003,13.0,3.0,1.0,3.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,76.96047265883006,2.611171250638134,276.7262618127396,1,7742,training
-C-266,"spiro-5,5-decamethylenebarbituric acid","InChI=1S/C14H22N2O3/c17-11-14(12(18)16-13(19)15-11)9-7-5-3-1-2-4-6-8-10-14/h1-10H2,(H2,15,16,17,18,19)",COBKAOXSLALTLT-UHFFFAOYSA-N,O=C1NC(=O)C2(CCCCCCCCCC2)C(=O)N1,-4.59,0.0,1,G1,266.3409999999999,2.2534,70.28440000000003,19.0,3.0,2.0,5.0,0.0,106.0,0.0,2.0,2.0,2.0,75.27,113.05612687527442,2.1241908721200304,344.8873664483047,1,7742,training
-C-267,"4-isothiocyanato-n,n-dimethylaniline","InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3",HRDJPEMAGYHSJR-UHFFFAOYSA-N,CN(C)C1=CC=C(C=C1)N=C=S,-4.13,0.0,1,G1,178.25999999999996,2.4869000000000003,55.45500000000002,12.0,3.0,0.0,3.0,2.0,62.0,1.0,0.0,0.0,1.0,15.6,77.54016586595516,2.922416229196866,296.80950344595533,1,7742,training
-C-277,2-(phenylhydrazono)malononitrile,"InChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,12H",MENUYOGJCXAFFU-UHFFFAOYSA-N,N#CC(=NNC1=CC=CC=C1)C#N,-3.36,1.5,2,G2,170.17499999999998,1.50166,48.72570000000001,13.0,4.0,1.0,4.0,2.0,62.0,1.0,0.0,0.0,1.0,71.97,75.72670951532736,2.689252090308924,364.3159956110485,1,7742,training
-C-281,prostaglandin e1;  alprostadil,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+",GMVPRGQOIOIIMI-OUKQBFOZSA-N,CCCCCC(O)/C=C/C1C(O)CC(=O)C1CCCCCCC(O)=O,-3.67,0.0,1,G1,354.48700000000014,3.475100000000002,97.23740000000004,25.0,4.0,3.0,5.0,13.0,144.0,0.0,1.0,1.0,1.0,94.83,150.6834624723272,2.3892234453698933,431.8024499631732,1,7742,training
-C-286,2-bromobenzoic acid,"InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",XRXMNWGCKISMOH-UHFFFAOYSA-N,OC(=O)C1=C(Br)C=CC=C1,-2.05,0.0076499999999999,2,G3,201.019,2.1473000000000004,41.10130000000001,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,66.61964869177471,3.1529414466808685,257.53794892648057,1,7742,training
-C-290,"spiro-5,5-undecamethylenebarbituric acid","InChI=1S/C15H24N2O3/c18-12-15(13(19)17-14(20)16-12)10-8-6-4-2-1-3-5-7-9-11-15/h1-11H2,(H2,16,17,18,19,20)",HALJZHTVEIOBKZ-UHFFFAOYSA-N,O=C1NC(=O)C2(CCCCCCCCCCC2)C(=O)N1,-5.8,0.0,1,G1,280.3679999999999,2.6435000000000004,74.90140000000004,20.0,3.0,2.0,5.0,0.0,112.0,0.0,2.0,2.0,2.0,75.27,119.42106898967104,2.0811172444135293,358.5798645179983,1,7742,training
-C-293,prostaglandin e2;  dinoprostone,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+",XEYBRNLFEZDVAW-RTYMFESYSA-N,CCCCCC(O)/C=C/C1C(O)CC(=O)C1C\C=C\CCCC(O)=O,-2.47,0.0,1,G1,352.4710000000001,3.251100000000002,97.14340000000004,25.0,4.0,3.0,5.0,12.0,142.0,0.0,1.0,1.0,1.0,94.83,149.99385944014293,2.4772080498794105,468.7069712765646,1,7742,training
-C-300,aldrin,"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2",QBYJBZPUGVGKQQ-UHFFFAOYSA-N,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,-6.31,0.51085,2,G2,364.914,5.270200000000002,78.05400000000002,18.0,0.0,0.0,6.0,0.0,98.0,0.0,2.0,4.0,4.0,0.0,135.17068096899683,2.032344649126246,480.66067707067873,1,7742,training
-C-303,5-ethyl-5-(2-ethyl-1-cyclohexyliden-1-yl)barbituric  acid,"InChI=1S/C14H20N2O3/c1-3-9-7-5-6-8-10(9)14(4-2)11(17)15-13(19)16-12(14)18/h3-8H2,1-2H3,(H2,15,16,17,18,19)",AVOQDBLSHMVAMW-UHFFFAOYSA-N,CCC1=C(CCCC1)C2(CC)C(=O)NC(=O)NC2=O,-3.53,0.0,1,G1,264.325,2.0293999999999994,70.19040000000004,19.0,3.0,2.0,5.0,3.0,104.0,0.0,1.0,2.0,2.0,75.27000000000001,112.36652384309016,2.52132854307652,445.3115352488387,1,7742,training
-C-307,pteridine,InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H,CPNGPNLZQNNVQM-UHFFFAOYSA-N,C1=NC2=C(N=C1)N=CN=C2,0.02,0.0071499999999999,2,G3,132.126,0.4197999999999998,35.128,10.0,4.0,0.0,4.0,0.0,48.0,2.0,0.0,0.0,2.0,51.56,56.99165957501821,2.888051601657992,280.7246883536015,1,7742,training
-C-308,tetramethrin; phthaltrin,"InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3",CXBMCYHAMVGWJQ-UHFFFAOYSA-N,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,-5.26,0.0,1,G1,331.4120000000001,2.964900000000002,88.49800000000005,24.0,4.0,0.0,5.0,4.0,130.0,0.0,1.0,3.0,3.0,63.68,142.2694547618539,1.61158435496958,638.8542726966778,1,7742,training
-C-310,hippuric  acid;  n-benzoylglycine,"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",QIAFMBKCNZACKA-UHFFFAOYSA-N,OC(=O)CNC(=O)C1=CC=CC=C1,-1.69,0.0264553712252666,3,G5,179.175,0.5009999999999994,46.411000000000016,13.0,2.0,2.0,4.0,3.0,68.0,1.0,0.0,0.0,1.0,66.4,75.19336959857839,2.544573341953591,307.89566977313564,1,7742,training
-C-314,"monuron;  3-(4-chlorophenyl)-1,1-dimethylurea;  telvar","InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",BMLIZLVNXIYGCK-UHFFFAOYSA-N,CN(C)C(=O)NC1=CC=C(Cl)C=C1,-2.89,0.0231999999999998,2,G3,198.653,2.4335000000000004,54.15770000000003,13.0,1.0,1.0,4.0,1.0,70.0,1.0,0.0,0.0,1.0,32.34,82.30071364342363,2.6460935389709666,294.9879407824652,1,7742,training
-C-319,2-nitrobenzoic acid,"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",SLAMLWHELXOEJZ-UHFFFAOYSA-N,OC(=O)C1=C(C=CC=C1)[N+]([O-])=O,-1.35,0.0623453464359788,3,G5,167.11999999999995,1.293,40.055700000000016,12.0,3.0,1.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,80.44,67.40507680863314,3.267076195703771,300.933190204761,1,7742,training
-C-322,4-isothiocyanatobenzoic acid,"InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)",RBEFRYQKJYMLCC-UHFFFAOYSA-N,OC(=O)C1=CC=C(C=C1)N=C=S,-3.98,0.0,1,G1,179.19999999999996,2.1191,48.08730000000001,12.0,3.0,1.0,4.0,2.0,60.0,1.0,0.0,0.0,1.0,49.66,74.37114593359495,2.999189730319975,317.580422437888,1,7742,training
-C-327,baclofen;  4-amino-3-(4-chlorophenyl)butanoic acid,"InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)",KPYSYYIEGFHWSV-UHFFFAOYSA-N,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,-1.7,0.0,1,G1,213.664,1.857,55.50020000000002,14.0,2.0,2.0,4.0,4.0,76.0,1.0,0.0,0.0,1.0,63.32,87.49008435321755,2.782977187746648,310.402966410215,1,7742,training
-C-328,3-isothiocyanatobenzoic acid,"InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)",PJRBPKOOGLKPFB-UHFFFAOYSA-N,OC(=O)C1=CC(=CC=C1)N=C=S,-3.25,0.0,1,G1,179.19999999999996,2.1191,48.08730000000001,12.0,3.0,1.0,4.0,2.0,60.0,1.0,0.0,0.0,1.0,49.66,74.37114593359495,3.113793063513397,338.58042243788793,1,7742,training
-C-329,"simazine;  2-chloro-4,6-di(ethylamino)-1,3,5-triazine","InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",ODCWYMIRDDJXKW-UHFFFAOYSA-N,CCNC1=NC(=NC(=N1)Cl)NCC,-4.55,0.2077337375948958,3,G5,201.661,1.3885999999999998,53.164400000000015,13.0,5.0,2.0,6.0,4.0,72.0,1.0,0.0,0.0,1.0,62.73,81.9531061140207,2.8288672837931865,253.3354536837116,1,7742,training
-C-331,butallylonal;  5-(2-bromoallyl)-5-sec-butylbarbituric  acid,"InChI=1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)",FWZMBTIUIQUJFF-UHFFFAOYSA-N,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O,-2.65,0.0,1,G1,303.156,1.6836,66.25340000000001,17.0,3.0,2.0,6.0,4.0,94.0,0.0,1.0,1.0,1.0,75.27000000000001,108.14507625907092,3.196697739990804,372.17778205062433,1,7742,training
-C-334,4-[3-(adamantan-1-yl)ureido]butanoic acid pentyl ester;  pentyl  4-[3'-(adamantan-1''-yl)ureido]butanoate,"InChI=1S/C20H34N2O3/c1-2-3-4-8-25-18(23)6-5-7-21-19(24)22-20-12-15-9-16(13-20)11-17(10-15)14-20/h15-17H,2-14H2,1H3,(H2,21,22,24)",NQJCTWSXXZBQGX-UHFFFAOYSA-N,CCCCCOC(=O)CCCNC(=O)N[C]12C[CH]3[CH2]C([CH2][CH](C3)C1)C2,-2.32,0.0,1,G1,350.50300000000016,3.7680000000000025,97.15540000000009,25.0,3.0,2.0,5.0,9.0,142.0,0.0,4.0,4.0,4.0,67.42999999999999,151.19197153758796,1.2923938387256315,442.2775117336936,1,7742,training
-C-359,5-bromosalicylic acid,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",IEJOONSLOGAXNO-UHFFFAOYSA-N,OC(=O)C1=C(O)C=CC(=C1)Br,-2.65,0.0,1,G1,217.018,1.8529,42.76610000000001,11.0,2.0,2.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,57.53,71.41388244397072,3.232208870305491,295.73720227422257,1,7742,training
-C-376,biphenyl;  diphenyl,InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,ZUOUZKKEUPVFJK-UHFFFAOYSA-N,C1=CC=C(C=C1)C2=CC=CC=C2,-4.32,0.0155366233997825,3,G5,154.21199999999996,3.353600000000002,51.87800000000003,12.0,0.0,0.0,0.0,1.0,58.0,2.0,0.0,0.0,2.0,0.0,72.48849732556099,2.457149480139045,297.4313204906765,1,7742,training
-C-384,4-iodophenyl  isothiocyanate;  4-isothiocyanatoiodobenzene,InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H,SNLGBRZZFRSXHA-UHFFFAOYSA-N,IC1=CC=C(C=C1)N=C=S,-4.05,0.0,1,G1,261.087,3.0255,53.845000000000006,10.0,2.0,0.0,3.0,1.0,50.0,1.0,0.0,0.0,1.0,12.36,78.31228608800221,2.9960277321018163,261.43952526087224,1,7742,training
-C-393,nitrofurazone,"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+",IAIWVQXQOWNYOU-FPYGCLRLSA-N,NC(=O)N/N=C/C1=CC=C(O1)[N+]([O-])=O,-2.98,0.0,1,G1,198.138,0.1899999999999998,45.67549999999999,14.0,5.0,2.0,8.0,3.0,74.0,1.0,0.0,0.0,1.0,123.76000000000002,77.52532582162644,2.637400949993913,382.9381526645312,1,7742,training
-C-401,"propazine;  2-chloro-4,6-bis(isopropylamino)-1,3,5-triazine","InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",WJNRPILHGGKWCK-UHFFFAOYSA-N,CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,-4.46,0.2082008171911345,3,G5,229.715,2.1655999999999995,62.35440000000003,15.0,5.0,2.0,6.0,4.0,84.0,1.0,0.0,0.0,1.0,62.73,94.68299034281392,2.8436364364825457,298.02878439482896,1,7742,training
-C-412,monolinuron;  3-(4-chlorophenyl)-1-methoxy-1-methylurea,"InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",LKJPSUCKSLORMF-UHFFFAOYSA-N,CON(C)C(=O)NC1=CC=C(Cl)C=C1,-2.47,0.0844409589923962,3,G5,214.652,2.365100000000001,55.24270000000003,14.0,2.0,1.0,5.0,2.0,76.0,1.0,0.0,0.0,1.0,41.57,87.3682973724085,2.604870971658759,313.0929223461079,1,7742,training
-C-415,4-chloro-3-nitrobenzoic  acid,"InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)",DFXQXFGFOLXAPO-UHFFFAOYSA-N,OC(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O,-2.76,0.0849999999999999,2,G3,201.565,1.9464,45.0657,13.0,3.0,1.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,80.44,77.70834303551482,3.267052212361691,376.7553335743196,1,7742,training
-C-416,"4-(2,4-dichlorophenoxy)butanoic  acid;  2,4-db","InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)",YIVXMZJTEQBPQO-UHFFFAOYSA-N,OC(=O)CCCOC1=C(Cl)C=C(Cl)C=C1,-3.57,0.05105,2,G3,249.093,3.237000000000002,58.82680000000003,15.0,2.0,1.0,5.0,5.0,82.0,1.0,0.0,0.0,1.0,46.53,97.5670051125934,2.4046929964771686,352.5207793847902,1,7742,training
-C-422,alclofenac,"InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)",ARHWPKZXBHOEEE-UHFFFAOYSA-N,OC(=O)CC1=CC(=C(OCC=C)C=C1)Cl,-3.13,0.0,1,G1,226.659,2.531900000000001,58.48380000000002,15.0,2.0,1.0,4.0,5.0,80.0,1.0,0.0,0.0,1.0,46.53,92.93907796792408,2.7767172318985915,374.0958253198426,1,7742,training
-C-423,"1,4,5-trimethylnaphthalene","InChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3",FSAWRQYDMHSDRN-UHFFFAOYSA-N,CC1=CC=C(C)C2=C1C=CC=C2C,-4.92,0.0055499999999999,2,G3,170.255,3.7650600000000023,58.15900000000003,13.0,0.0,0.0,0.0,0.0,66.0,2.0,0.0,0.0,2.0,0.0,79.20789399442198,2.998053323801449,444.5401181971992,1,7742,training
-C-427,3-chloro-2-nitrobenzoic  acid,"InChI=1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)",VCHSXYHBMFKRBK-UHFFFAOYSA-N,OC(=O)C1=C(C(=CC=C1)Cl)[N+]([O-])=O,-2.63,0.0,1,G1,201.565,1.9464000000000004,45.0657,13.0,3.0,1.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,80.44,77.70834303551482,3.427344204506423,376.7553335743196,1,7742,training
-C-429,"1,5-dihydroxynaphthalene;  1,5-naphthalenediol","InChI=1S/C10H8O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6,11-12H",BOKGTLAJQHTOKE-UHFFFAOYSA-N,OC1=CC=CC2=C1C=CC=C2O,-2.92,0.2499903686889832,3,G5,160.172,2.251000000000001,47.27760000000002,12.0,2.0,2.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,40.46,69.70153515562419,2.943372852061392,379.8581352532283,1,7742,training
-C-430,hydralazine;  1-hydrazinophthalazine,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",RPTUSVTUFVMDQK-UHFFFAOYSA-N,NNC1=NN=CC2=C1C=CC=C2,-2.6,0.0,1,G1,160.18,0.9153999999999998,47.34810000000001,12.0,4.0,2.0,4.0,1.0,60.0,2.0,0.0,0.0,2.0,63.83,69.38070608238566,2.790967029739264,393.6849227841308,1,7742,training
-C-431,"dicamba;  2-methoxy-3,6-dichlorobenzoic acid","InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)",IWEDIXLBFLAXBO-UHFFFAOYSA-N,COC1=C(C(O)=O)C(=CC=C1Cl)Cl,-1.7,0.1375499999999999,2,G3,221.039,2.7002000000000006,49.973300000000016,13.0,2.0,1.0,5.0,2.0,70.0,1.0,0.0,0.0,1.0,46.53,84.83712088380017,3.433209197937794,349.4875302332068,1,7742,training
-C-435,barban;  (3-chlorophenyl)carbamic acid 4-chloro-2-butynyl ester,"InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)",MCOQHIWZJUDQIC-UHFFFAOYSA-N,ClCC#CCOC(=O)NC1=CC(=CC=C1)Cl,-4.24,0.0651999999999999,2,G3,258.10400000000004,3.130700000000001,64.91870000000002,16.0,2.0,1.0,5.0,2.0,84.0,1.0,0.0,0.0,1.0,38.33,103.68680105026132,2.3963098098746016,423.48300610791136,1,7742,training
-C-438,"busulfan;  busulphan;  1,4-di(methylsulfonyloxy)butane","InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3",COVZYZSDYWQREU-UHFFFAOYSA-N,C[S](=O)(=O)OCCCCO[S](C)(=O)=O,-2.27,0.0,1,G1,246.306,-0.2809999999999997,50.82560000000003,14.0,6.0,0.0,8.0,7.0,86.0,0.0,0.0,0.0,0.0,86.74000000000001,84.45985657451557,3.4084654000021937,304.51801900399903,1,7742,training
-C-442,"chlorfenac; 2,3,6-trichlorophenylacetic  acid","InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)",QZXCCPZJCKEPSA-UHFFFAOYSA-N,OC(=O)CC1=C(Cl)C=CC(=C1Cl)Cl,-3.08,0.0,1,G1,239.485,3.273900000000001,52.81180000000001,13.0,1.0,1.0,5.0,2.0,70.0,1.0,0.0,0.0,1.0,37.3,90.02684188117496,3.1708680052130664,349.4875302332068,1,7742,training
-C-451,carbofuran,"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)",DUEPRVBVGDRKAG-UHFFFAOYSA-N,CNC(=O)OC1=C2OC(C)(C)CC2=CC=C1,-2.42,0.6600503825466658,4,G4,221.256,2.1183,59.93670000000003,16.0,3.0,1.0,4.0,1.0,86.0,1.0,0.0,1.0,2.0,47.56,94.55369939501296,2.2980827540382798,426.2720914064313,1,7742,training
-C-468,"2,3-dichloronaphthalene",InChI=1S/C10H6Cl2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,SKGXUFZRYNGFJS-UHFFFAOYSA-N,ClC1=CC2=C(C=CC=C2)C=C1Cl,-5.36,0.4982999999999999,2,G3,197.064,4.146600000000002,53.96800000000002,12.0,0.0,0.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,80.71960010499551,2.839519942810836,380.60813525322834,1,7742,training
-C-471,"1,7-dichloronaphthalene",InChI=1S/C10H6Cl2/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h1-6H,VQBIYCQGHAHVPN-UHFFFAOYSA-N,ClC1=CC2=C(C=CC=C2Cl)C=C1,-5.92,0.0,1,G1,197.064,4.146600000000002,53.968000000000025,12.0,0.0,0.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,80.71960010499552,2.8771445584268407,421.10813525322834,1,7742,training
-C-472,salicin,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2",NGFMICBWJRZIBI-UHFFFAOYSA-N,OCC1OC(OC2=CC=CC=C2CO)C(O)C(O)C1O,-0.85,0.0,1,G1,286.28,-1.6424000000000003,66.76000000000003,20.0,7.0,5.0,7.0,4.0,112.0,1.0,1.0,1.0,2.0,119.61,115.17842598673782,2.1504764393251574,436.482777526922,1,7742,training
-C-477,"1,5-dichloronaphthalene",InChI=1S/C10H6Cl2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,ZBQZXTBAGBTUAD-UHFFFAOYSA-N,ClC1=CC=CC2=C1C=CC=C2Cl,-5.7,0.008,2,G3,197.064,4.146600000000002,53.96800000000002,12.0,0.0,0.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,80.71960010499551,2.943372852061392,379.8581352532283,1,7742,training
-C-483,2-naphthyl  isothiocyanate; 2-isothiocyanatonaphthalene,InChI=1S/C11H7NS/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,RTMXPNYHPHIDHX-UHFFFAOYSA-N,S=C=NC1=CC2=CC=CC=C2C=C1,-4.44,0.0,1,G1,185.251,3.5741000000000014,58.63400000000003,13.0,2.0,0.0,2.0,1.0,62.0,2.0,0.0,0.0,2.0,12.36,81.7321124986938,2.679999020137666,484.1691904065537,1,7742,training
-C-492,"2,4,5-trichlorophenoxyacetic  acid","InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",SMYMJHWAQXWPDB-UHFFFAOYSA-N,OC(=O)COC1=C(Cl)C=C(Cl)C(=C1)Cl,-2.98,0.00835,2,G3,255.484,3.1102000000000007,54.602800000000016,14.0,2.0,1.0,6.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,95.14038711068184,2.866629468975875,365.0942913293867,1,7742,training
-C-494,"2,3,4-trichlorophenoxyacetic  acid","InChI=1S/C8H5Cl3O3/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2H,3H2,(H,12,13)",QMSFHWZMMPPKIR-UHFFFAOYSA-N,OC(=O)COC1=C(Cl)C(=C(Cl)C=C1)Cl,-3.1,0.0,1,G1,255.484,3.1102000000000007,54.602800000000016,14.0,2.0,1.0,6.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,95.14038711068186,2.8834336520823234,365.0942913293867,1,7742,training
-C-507,vitavax;  carboxin,"InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)",GYSSRZJIHXQEHQ-UHFFFAOYSA-N,CC1=C(SCCO1)C(=O)NC2=CC=CC=C2,-3.14,0.0321499999999999,2,G3,235.308,2.620000000000001,66.18170000000003,16.0,3.0,1.0,4.0,2.0,84.0,1.0,0.0,1.0,2.0,38.33,98.87366115868709,2.086650443821241,414.28675391292165,1,7742,training
-C-508,nadolol,"InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3",VWPOSFSPZNDTMJ-UHFFFAOYSA-N,CC(C)(C)NCC(O)COC1=CC=CC2=C1CC(O)C(O)C2,-1.01,0.0,1,G1,309.406,0.6347999999999998,85.12110000000003,22.0,5.0,4.0,5.0,5.0,124.0,1.0,0.0,1.0,2.0,81.95,131.4860438940334,1.9518277980661052,497.9225718548434,1,7742,training
-C-519,atropine;  hyoscyamine,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3",RKUNBYITZUJHSG-UHFFFAOYSA-N,CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,-1.91,0.4025339185156396,3,G5,289.375,1.9309,79.95580000000005,21.0,4.0,1.0,4.0,4.0,114.0,1.0,2.0,2.0,3.0,49.77,125.26323882275126,1.632677623313254,476.06840462966727,1,7742,training
-C-523,sulfacetamide;  n1-(acetyl)sulfanilamide,"InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)",SKIVFJLNDNKQPD-UHFFFAOYSA-N,CC(=O)N[S](=O)(=O)C1=CC=C(N)C=C1,-1.41,0.1177907749641994,3,G5,214.246,0.0935999999999998,51.85690000000002,14.0,4.0,2.0,6.0,2.0,76.0,1.0,0.0,0.0,1.0,89.26,81.97333822136979,3.047486126365013,436.15912554155096,1,7742,training
-C-531,2-naphthoxyacetic acid,"InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)",RZCJYMOBWVJQGV-UHFFFAOYSA-N,OC(=O)COC1=CC2=C(C=CC=C2)C=C1,-3.36,0.0,1,G1,202.20900000000003,2.3032000000000004,57.07880000000003,15.0,2.0,1.0,3.0,3.0,76.0,2.0,0.0,0.0,2.0,46.53,86.91225296177205,2.264114487813849,490.94614329904033,1,7742,training
-C-533,caffeine,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,C[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-0.91,0.0344201635493308,4,G5,194.194,-1.0293,51.19600000000001,14.0,6.0,0.0,6.0,0.0,74.0,2.0,0.0,0.0,2.0,61.82,79.02895701814933,3.221281081084588,616.5285919942219,1,7742,training
-C-545,mephobarbital;  1-methylphenobarbital;  5-ethyl-1-methyl-5-phenylbarbituric  acid,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",ALARQZQTBTVLJV-UHFFFAOYSA-N,CCC1(C(=O)NC(=O)N(C)C1=O)C2=CC=CC=C2,-3.68,0.0,1,G1,246.266,1.0425999999999995,64.71970000000003,18.0,3.0,1.0,5.0,2.0,94.0,1.0,1.0,1.0,2.0,66.48,104.77442892068672,2.582730701021051,512.2274586171206,1,7742,training
-C-547,dibenzofuran,InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H,TXCDCPKCNAJMEE-UHFFFAOYSA-N,O1C2=C(C=CC=C2)C3=C1C=CC=C3,-4.6,0.1203792617798705,3,G5,168.195,3.586000000000002,53.72000000000003,13.0,1.0,0.0,1.0,0.0,62.0,3.0,0.0,0.0,3.0,13.14,75.58906144704423,2.642438259907001,512.8841359099093,1,7742,training
-C-553,scopolamine;  hyoscine,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",STECJAGHUSJQJN-UHFFFAOYSA-N,CN1C2CC(CC1C3OC23)OC(=O)C(CO)C4=CC=CC=C4,-1.24,0.38,2,G3,303.358,0.9180999999999993,79.38280000000005,22.0,5.0,1.0,5.0,4.0,118.0,1.0,3.0,3.0,4.0,62.3,129.37095289872892,1.4200028178766764,545.037182254803,1,7742,training
-C-556,melphalan,"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)",SGDBTWWWUNNDEQ-UHFFFAOYSA-N,NC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O,-3.49,0.0,1,G1,305.2049999999999,1.925,79.41020000000003,19.0,3.0,2.0,6.0,8.0,106.0,1.0,0.0,0.0,1.0,66.56,122.64801059349244,2.7067949179355035,392.1346196779266,1,7742,training
-C-557,asulam;  n1-(methoxycarbonyl)sulfanilamide;  asulox,"InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)",VGPYEHKOIGNJKV-UHFFFAOYSA-N,COC(=O)N[S](=O)(=O)C1=CC=C(N)C=C1,-1.76,0.0484,2,G3,230.245,0.3134999999999998,53.580900000000014,15.0,5.0,2.0,7.0,2.0,82.0,1.0,0.0,0.0,1.0,98.49,87.08688345087667,2.963576146016801,452.034942848858,1,7742,training
-C-562,acyclovir;  acv,"InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)",MKUXAQIIEYXACX-UHFFFAOYSA-N,NC1=NC2=C(N=C[N]2COCCO)C(=O)N1,-2.12,0.0115499999999999,2,G3,225.208,-1.3318000000000003,55.59890000000001,16.0,7.0,3.0,8.0,4.0,86.0,2.0,0.0,0.0,2.0,119.04999999999998,89.69516162363053,2.360787751450609,546.0876253223265,1,7742,training
-C-566,phenazopyridine,"InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)",QPFYXYFORQJZEC-UHFFFAOYSA-N,NC1=NC(=C(C=C1)N=NC2=CC=CC=C2)N,-4.24,0.0,1,G1,213.244,2.6613999999999995,63.67980000000002,16.0,5.0,2.0,5.0,2.0,80.0,2.0,0.0,0.0,2.0,89.64999999999999,92.83470454502203,2.242151986538292,507.0383011118628,1,7742,training
-C-571,methyl 2-(4-chlorophenylsulfonyl)acetate;  2-(4-chlorophenylsulfonyl)acetic acid methyl ester,"InChI=1S/C9H9ClO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3",RWMPWXCERLGUAF-UHFFFAOYSA-N,COC(=O)C[S](=O)(=O)C1=CC=C(Cl)C=C1,-2.38,0.0,1,G1,248.687,1.2867,55.52080000000003,15.0,4.0,0.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,60.440000000000005,92.72996140090572,2.963576146016801,449.5056178358772,1,7742,training
-C-576,"picric  acid;  2,4,6-trinitrophenol;","InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H",OXNIZHLAWKMVMX-UHFFFAOYSA-N,OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-1.97,0.6434245945632548,3,G4,229.104,1.1168000000000005,48.07,16.0,7.0,1.0,10.0,3.0,84.0,1.0,0.0,0.0,1.0,149.64999999999998,86.18456403919237,3.5727545380551327,461.8906850873487,1,7742,training
-C-577,4-aminoantipyrine;  4-aminophenazone;  ampyrone,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",RLFWWDJHLFCNIJ-UHFFFAOYSA-N,CN1N(C2=CC=CC=C2)C(=O)C(=C1C)N,0.31,0.505916437983806,3,G4,203.24499999999995,1.06662,60.15940000000002,15.0,4.0,1.0,4.0,1.0,78.0,2.0,0.0,0.0,2.0,52.95,87.53699929496686,2.7499662486882657,536.9509441597285,1,7742,training
-C-583,n-phenylanthranilic  acid;  fenamic  acid,"InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)",ZWJINEZUASEZBH-UHFFFAOYSA-N,OC(=O)C1=CC=CC=C1NC2=CC=CC=C2,-4.96,0.0,1,G1,213.236,3.128400000000001,63.126000000000026,16.0,2.0,2.0,3.0,3.0,80.0,2.0,0.0,0.0,2.0,49.33,93.35905747580544,2.314817218585019,494.2955976569277,1,7742,training
-C-589,"2',3'-dideoxyinosine;  didanosine","InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)",BXZVVICBKDXVGW-UHFFFAOYSA-N,OCC1CCC(O1)[N]2C=NC3=C2N=CNC3=O,-0.94,0.0,1,G1,236.231,-0.2105,58.37850000000002,17.0,6.0,2.0,7.0,2.0,90.0,2.0,1.0,1.0,3.0,93.03,96.0793240018818,2.016013441752289,590.4936898575354,1,7742,training
-C-596,phenazine;  dibenzopyrazine,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,PCNDJXKNXGMECE-UHFFFAOYSA-N,C1=CC2=C(C=C1)N=C3C=CC=CC3=N2,-3.7,0.0,1,G1,180.21,2.7830000000000004,57.044000000000025,14.0,2.0,0.0,2.0,0.0,66.0,3.0,0.0,0.0,3.0,25.78,81.23402814486039,2.5237326453890008,497.04251748929295,1,7742,training
-C-600,"thidiazuron; 1-(1,2,3-thiadiazol-5-yl)-3-phenylurea","InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)",HFCYZXMHUIHAQI-UHFFFAOYSA-N,O=C(NC1=CN=NS1)NC2=CC=CC=C2,-3.85,0.0959499999999999,2,G3,220.25700000000003,2.1821,58.99240000000001,15.0,4.0,2.0,6.0,2.0,76.0,2.0,0.0,0.0,2.0,66.91,90.30388869687212,1.9351946097978587,428.6376985149668,1,7742,training
-C-604,tolbutamide,"InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)",JLRGJRBPOGGCBT-UHFFFAOYSA-N,CCCCNC(=O)N[S](=O)(=O)C1=CC=C(C)C=C1,-3.17,0.1122499999999999,2,G3,270.354,1.78302,69.80720000000004,18.0,3.0,2.0,6.0,5.0,100.0,1.0,0.0,0.0,1.0,75.27000000000001,107.64307816555156,2.6444911926355648,494.5587374421375,1,7742,training
-C-605,cyprodinil;  4-cyclopropyl-6-methyl-2-phenylaminopyrimidine,"InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)",HAORKNGNJCEJBX-UHFFFAOYSA-N,CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,-4.05,0.0944000000000002,2,G3,225.295,3.4060200000000016,68.46870000000003,17.0,3.0,1.0,3.0,3.0,86.0,2.0,1.0,1.0,3.0,37.81,100.93159277511928,1.8700358331035545,518.2454609773257,1,7742,training
-C-606,methyl 1-(phenylsulfonyl)cyclohexane-1-carboxylate; 1-(phenylsulfonyl)cyclohexanecarboxylic acid methyl ester,"InChI=1S/C14H18O4S/c1-18-13(15)14(10-6-3-7-11-14)19(16,17)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3",QKXWKAIGVBVCPM-UHFFFAOYSA-N,COC(=O)C1(CCCCC1)[S](=O)(=O)C2=CC=CC=C2,-3.85,0.5001,2,G2,282.361,2.3362,71.45980000000004,19.0,4.0,0.0,5.0,3.0,104.0,1.0,1.0,1.0,2.0,60.440000000000005,113.24557459247788,2.523086654516206,542.0685132995446,1,7742,training
-C-610,etomidate;  (r)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester,"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3",NPUKDXXFDDZOKR-UHFFFAOYSA-N,CCOC(=O)C1=CN=C[N]1C(C)C2=CC=CC=C2,-4.73,0.0,1,G1,244.294,2.669100000000001,68.43850000000003,18.0,4.0,0.0,4.0,4.0,94.0,2.0,0.0,0.0,2.0,44.12,106.22705511565084,2.291432767601567,519.6000784462864,1,7742,training
-C-611,naproxen,"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)",CMWTZPSULFXXJA-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(O)=O,-3.29,0.4354135171500002,2,G3,230.263,3.036500000000001,66.55080000000004,17.0,2.0,1.0,3.0,3.0,88.0,2.0,0.0,0.0,2.0,46.53,99.64213719056526,2.478964438638834,560.3959195741091,1,7742,training
-C-617,ganciclovir,"InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)",IRSCQMHQWWYFCW-UHFFFAOYSA-N,NC1=NC2=C(N=C[N]2COC(CO)CO)C(=O)N1,-1.77,0.0,1,G1,255.234,-1.970899999999999,61.60570000000001,18.0,8.0,4.0,9.0,5.0,98.0,2.0,0.0,0.0,2.0,139.28,100.85433749022316,2.265207858895495,588.1457870436972,1,7742,training
-C-619,"2,4,4'-trichlorobiphenyl",InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H,BZTYNSQSZHARAZ-UHFFFAOYSA-N,ClC1=CC=C(C=C1)C2=C(Cl)C=C(Cl)C=C2,-6.0,0.1041635999548573,3,G5,257.547,5.313800000000001,66.90800000000003,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.49424635054172,474.7259470533523,1,7742,training
-C-621,isopropyl  2-(4-chlorophenylsulfonyl)acetate; 2-(4-chlorophenylsulfonyl)acetic acid isopropyl ester,"InChI=1S/C11H13ClO4S/c1-8(2)16-11(13)7-17(14,15)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3",DBCUYSCFFFBUJG-UHFFFAOYSA-N,CC(C)OC(=O)C[S](=O)(=O)C1=CC=C(Cl)C=C1,-2.41,0.0,1,G1,276.741,2.0653,64.73280000000004,17.0,4.0,0.0,6.0,4.0,94.0,1.0,0.0,0.0,1.0,60.440000000000005,105.45984562969892,2.8213893752724,490.70764542323866,1,7742,training
-C-626,1-(4-methylphenylsulfonyl)cyclobutanecarboxylic acid isopropyl ester,"InChI=1S/C15H20O4S/c1-11(2)19-14(16)15(9-4-10-15)20(17,18)13-7-5-12(3)6-8-13/h5-8,11H,4,9-10H2,1-3H3",HMGCFJCNDADXNC-UHFFFAOYSA-N,CC(C)OC(=O)C1(CCC1)[S](=O)(=O)C2=CC=C(C)C=C2,-3.34,0.0,1,G1,296.38800000000003,2.643020000000001,76.17480000000005,20.0,4.0,0.0,5.0,4.0,110.0,1.0,1.0,1.0,2.0,60.440000000000005,119.61051670687444,2.396185386757176,595.2656136543128,1,7742,training
-C-633,"5-(1-aziridinyl)-2,4-dinitrobenzamide","InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)",WOCXQMCIOTUMJV-UHFFFAOYSA-N,NC(=O)C1=CC(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)N2CC2,-2.3,0.0,1,G1,252.18599999999992,0.4219,60.4817,18.0,6.0,1.0,9.0,4.0,94.0,1.0,1.0,1.0,2.0,132.38,100.087596221417,2.673854577841607,566.3215769780918,1,7742,training
-C-638,methyl 2-(4-bromobenzenesulfonyl)acetate;  2-(4-bromobenzenesulfonyl)acetic acid methyl ester,"InChI=1S/C9H9BrO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3",CNEVNTZDQZVZGP-UHFFFAOYSA-N,COC(=O)C[S](=O)(=O)C1=CC=C(Br)C=C1,-2.48,0.0,1,G1,293.13800000000003,1.3958,58.21080000000003,15.0,4.0,0.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,60.440000000000005,96.29424277966538,2.963576146016801,449.5056178358772,1,7742,training
-C-641,"2,4,6-trichlorobiphenyl",InChI=1S/C12H7Cl3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H,MTLMVEWEYZFYTH-UHFFFAOYSA-N,ClC1=CC(=C(C(=C1)Cl)C2=CC=CC=C2)Cl,-6.06,0.0537282255636849,3,G5,257.547,5.313800000000002,66.90800000000003,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.39829600620602,2.635224937794043,454.47594705335234,1,7742,training
-C-644,1-(4-methylphenylsulfonyl)cyclohexanecarboxylic acid methyl ester,"InChI=1S/C15H20O4S/c1-12-6-8-13(9-7-12)20(17,18)15(14(16)19-2)10-4-3-5-11-15/h6-9H,3-5,10-11H2,1-2H3",XBQBUJRJLAOQHD-UHFFFAOYSA-N,COC(=O)C1(CCCCC1)[S](=O)(=O)C2=CC=C(C)C=C2,-4.61,0.0,1,G1,296.38800000000003,2.6446200000000006,76.19680000000005,20.0,4.0,0.0,5.0,3.0,110.0,1.0,1.0,1.0,2.0,60.440000000000005,119.61051670687446,2.517820343772144,580.8044578395272,1,7742,training
-C-645,methazolamide,"InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)",FLOSMHQXBMRNHR-UHFFFAOYSA-N,CN1N=C(SC1=NC(C)=O)[S](N)(=O)=O,-1.92,0.04535,2,G3,236.278,-1.4237999999999995,48.70220000000001,14.0,6.0,1.0,9.0,1.0,78.0,1.0,0.0,0.0,1.0,107.41,83.94182492532305,3.398483669272069,523.4168055653823,1,7742,training
-C-648,"2,3,6-trichlorobiphenyl",InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H,LVROLHVSYNLFBE-UHFFFAOYSA-N,ClC1=CC=C(Cl)C(=C1Cl)C2=CC=CC=C2,-6.29,0.1000999999999998,2,G3,257.547,5.313800000000002,66.90800000000002,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.39829600620602,2.6754566921501923,477.7259470533523,1,7742,training
-C-653,nitrofurantoin,"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+",NXFQHRVNIOXGAQ-YCRREMRBSA-N,[O-][N+](=O)C1=CC=C(O1)\C=N\N2CC(=O)NC2=O,-3.38,0.0970935974545523,3,G5,238.159,0.0735000000000001,53.2011,17.0,6.0,1.0,9.0,3.0,88.0,1.0,1.0,1.0,2.0,118.04999999999998,93.83084397012487,2.070287586498745,519.7401440929854,1,7742,training
-C-659,parathion-methyl;  methylparathion,"InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3",RLBIQVVOMOPOHC-UHFFFAOYSA-N,CO[P](=S)(OC)OC1=CC=C(C=C1)[N+]([O-])=O,-3.68,0.0819999999999998,2,G3,263.211,2.490900000000001,62.027400000000014,16.0,6.0,0.0,8.0,5.0,88.0,1.0,0.0,0.0,1.0,70.83000000000001,97.5348268625236,2.83268136998952,412.94177594497535,1,7742,training
-C-665,adenosine,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)",OIRDTQYFTABQOQ-UHFFFAOYSA-N,NC1=NC=NC2=C1N=C[N]2C3OC(CO)C(O)C3O,-1.73,0.04047976845,2,G3,267.245,-1.9800000000000009,62.744800000000026,19.0,9.0,4.0,9.0,2.0,102.0,2.0,1.0,1.0,3.0,139.54000000000002,106.84616010324278,2.035435145869755,602.6175788415977,1,7742,training
-C-666,flurbiprofen,"InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)",SYTBZMRGLBWNTM-UHFFFAOYSA-N,CC(C(O)=O)C1=CC=C(C(=C1)F)C2=CC=CC=C2,-4.29,0.137290478750551,3,G5,244.265,3.6808000000000014,67.88680000000004,18.0,1.0,1.0,3.0,3.0,92.0,2.0,0.0,0.0,2.0,37.3,104.70461492391684,2.4013638717125736,563.9612141459353,1,7742,training
-C-670,1-(4-methylphenylsulfonyl)cyclopentanecarboxylic acid isopropyl ester,"InChI=1S/C16H22O4S/c1-12(2)20-15(17)16(10-4-5-11-16)21(18,19)14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3",ZJFXBQVTEYWQHW-UHFFFAOYSA-N,CC(C)OC(=O)C1(CCCC1)[S](=O)(=O)C2=CC=C(C)C=C2,-3.91,0.0,1,G1,310.415,3.033120000000002,80.79180000000005,21.0,4.0,0.0,5.0,4.0,116.0,1.0,1.0,1.0,2.0,60.440000000000005,125.97545882127106,2.459624736404449,608.181991035452,1,7742,training
-C-674,"3-aziridin-1-yl-4,6-dinitro-(n-methyl)benzamide","InChI=1S/C10H10N4O5/c1-11-10(15)6-4-8(12-2-3-12)9(14(18)19)5-7(6)13(16)17/h4-5H,2-3H2,1H3,(H,11,15)",KNLCLQCILLJWHK-UHFFFAOYSA-N,CNC(=O)C1=CC(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)N2CC2,-2.85,0.0,1,G1,266.213,0.6825999999999999,65.354,19.0,6.0,1.0,9.0,4.0,100.0,1.0,1.0,1.0,2.0,118.39000000000004,106.66250982240896,2.6515855240257475,581.5278982785503,1,7742,training
-C-692,1-(4-methylphenylsulfonyl)cyclohexanecarboxylic acid isopropyl ester,"InChI=1S/C17H24O4S/c1-13(2)21-16(18)17(11-5-4-6-12-17)22(19,20)15-9-7-14(3)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3",IXSGKTPWQQPRAU-UHFFFAOYSA-N,CC(C)OC(=O)C1(CCCCC1)[S](=O)(=O)C2=CC=C(C)C=C2,-4.62,0.0,1,G1,324.442,3.4232200000000024,85.40880000000006,22.0,4.0,0.0,5.0,4.0,122.0,1.0,1.0,1.0,2.0,60.440000000000005,132.34040093566767,2.47797444842872,623.1277134418987,1,7742,training
-C-695,2-amino-1-naphthalenesulfonic acid; tobias acid,"InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)",GWIAAIUASRVOIA-UHFFFAOYSA-N,NC1=C(C2=CC=CC=C2C=C1)[S](O)(=O)=O,-1.7,0.0,1,G1,223.253,1.6687,58.17500000000002,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.9910434101807177,619.6001475530923,1,7742,training
-C-696,tolmetin;  2-[1-methyl-2-(4-methylbenzoyl)pyrrol-5-yl]acetic  acid,"InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)",UPSPUYADGBWSHF-UHFFFAOYSA-N,C[N]1C(=CC=C1C(=O)C2=CC=C(C)C=C2)CC(O)=O,-4.09,0.0,1,G1,257.289,2.19162,71.36430000000003,19.0,3.0,1.0,4.0,4.0,98.0,2.0,0.0,0.0,2.0,59.3,110.84961775743722,2.315895522566437,623.3402858231867,1,7742,training
-C-700,"3-(1-aziridinyl)-4,6-dinitro-(n,n-dimethyl)benzamide","InChI=1S/C11H12N4O5/c1-12(2)11(16)7-5-9(13-3-4-13)10(15(19)20)6-8(7)14(17)18/h5-6H,3-4H2,1-2H3",JORNJVDPZHKPNJ-UHFFFAOYSA-N,CN(C)C(=O)C1=CC(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)N2CC2,-2.48,0.0,1,G1,280.24000000000007,1.0248,69.98130000000002,20.0,6.0,0.0,9.0,4.0,106.0,1.0,1.0,1.0,2.0,109.6,113.23742342340088,2.655794481048141,609.0762017944195,1,7742,training
-C-702,"3,4,4',5-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H,BHWVLZJTVIYLIV-UHFFFAOYSA-N,ClC1=CC=C(C=C1)C2=CC(=C(Cl)C(=C2)Cl)Cl,-7.96,0.0,1,G1,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308766,2.5239337976273557,494.0371240740592,1,7742,training
-C-708,"diflunisal;  1-carboxy-2-hydroxy-2',4'-difluorobiphenyl","InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)",HUPFGZXOMWLGNK-UHFFFAOYSA-N,OC(=O)C1=CC(=CC=C1O)C2=C(F)C=C(F)C=C2,-4.61,0.0,1,G1,250.2,3.0356000000000005,60.41810000000002,18.0,2.0,2.0,5.0,2.0,92.0,2.0,0.0,0.0,2.0,57.53,100.93449985024588,2.575667363709464,623.6285760476572,1,7742,training
-C-715,"2,2',4,4'-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H,QORAVNMWUNPXAO-UHFFFAOYSA-N,ClC1=CC(=C(C=C1)C2=CC=C(Cl)C=C2Cl)Cl,-6.51,0.296225465932061,3,G5,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.5856376418759384,485.037124074059,1,7742,training
-C-718,"2,2',4,5'-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-7-2-4-11(15)10(5-7)9-3-1-8(14)6-12(9)16/h1-6H,ZWPVHELAQPIZHO-UHFFFAOYSA-N,ClC1=CC(=C(C=C1)C2=CC(=CC=C2Cl)Cl)Cl,-7.26,0.3436499999999998,2,G3,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.6231883850988287,534.5371240740591,1,7742,training
-C-721,"2,2',5,5'-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H,HCWZEPKLWVAEOV-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C=C1)C2=CC(=CC=C2Cl)Cl,-7.04,0.1239753470116809,3,G5,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.6616827212373178,485.037124074059,1,7742,training
-C-724,"2,3,4,5-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H,HLQDGCWIOSOMDP-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C(=C1Cl)Cl)C2=CC=CC=C2,-7.16,0.2160131065982392,3,G5,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.7015622330877,2.677072338935707,520.287124074059,1,7742,training
-C-731,entacapone,"InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5-",JRURYQJSLYLRLN-YHYXMXQVSA-N,CCN(CC)C(=O)\C(=C/C1=CC(=C(O)C(=C1)[N+]([O-])=O)O)C#N,-4.26,0.0,1,G1,305.29,1.78138,77.94400000000002,22.0,6.0,2.0,8.0,5.0,116.0,1.0,0.0,0.0,1.0,127.70000000000002,126.21671568109323,3.330991051120794,671.7912617869265,1,7742,training
-C-733,"4,4'-ddd; 2,2-bis(4-chlorophenyl)-1,1-dichloroethane","InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H",AHJKRLASYNVKDZ-UHFFFAOYSA-N,ClC(Cl)C(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2,-7.2,0.3245,2,G3,320.04600000000005,5.929000000000003,80.24100000000003,18.0,0.0,0.0,4.0,3.0,94.0,2.0,0.0,0.0,2.0,0.0,126.43144646188092,2.3941105028842737,456.8221302041951,1,7742,training
-C-735,"3-aziridin-1-yl-2,4-dinitro-(n-cyclopropyl)benzamide","InChI=1S/C12H12N4O5/c17-12(13-7-1-2-7)8-5-10(14-3-4-14)11(16(20)21)6-9(8)15(18)19/h5-7H,1-4H2,(H,13,17)",JKLHHVBMBLUNBW-UHFFFAOYSA-N,[O-][N+](=O)C1=C(C=C(C(=O)NC2CC2)C(=C1)[N+]([O-])=O)N3CC3,-3.39,0.0,1,G1,292.25100000000003,1.2152,72.45200000000001,21.0,6.0,1.0,9.0,5.0,110.0,1.0,2.0,2.0,3.0,118.39,118.38656289767296,2.066603689769285,651.2930255480345,1,7742,training
-C-749,suprofen;  2-[4-(2-thienylcarbonyl)phenyl]propanoic acid,"InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)",MDKGKXOCJGEUJW-UHFFFAOYSA-N,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C2=CC=CS2,-2.0,0.0,1,G1,260.314,3.167200000000001,70.24430000000002,18.0,3.0,1.0,4.0,4.0,92.0,2.0,0.0,0.0,2.0,54.37,108.70590700584248,2.2278319113837437,555.234856974764,1,7742,training
-C-751,medazepam,"InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3",YLCXGBZIZBEVPZ-UHFFFAOYSA-N,CN1CCN=C(C2=CC=CC=C2)C3=C1C=CC(=C3)Cl,-4.43,0.3349999999999999,2,G3,270.76300000000003,3.627200000000003,81.67000000000004,19.0,2.0,0.0,3.0,1.0,96.0,2.0,0.0,1.0,3.0,15.6,117.90085701256336,2.184410253930376,619.9009892075029,1,7742,training
-C-757,flufenamic  acid,"InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)",LPEPZBJOKDYZAD-UHFFFAOYSA-N,OC(=O)C1=CC=CC=C1NC2=CC(=CC=C2)C(F)(F)F,-4.4,0.6512005419422982,5,G4,281.23299999999995,4.147200000000001,68.12800000000001,20.0,2.0,2.0,6.0,3.0,104.0,2.0,0.0,0.0,2.0,49.33,112.22060579898074,2.337930511639871,638.3112969345251,1,7742,training
-C-758,trifluralin,"InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3",ZSDSQXJSNMTJDA-UHFFFAOYSA-N,CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,-6.05,0.2399881293360617,3,G5,335.28200000000004,4.148200000000004,77.54780000000001,23.0,5.0,0.0,10.0,7.0,128.0,1.0,0.0,0.0,1.0,89.51999999999998,129.54838924425488,3.699377936225601,563.6129198986837,1,7742,training
-C-762,1-(4-chlorophenylsulfonyl)cycloheptanecarboxylic acid isopropyl ester,"InChI=1S/C17H23ClO4S/c1-13(2)22-16(19)17(11-5-3-4-6-12-17)23(20,21)15-9-7-14(18)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3",CNCBPCXAUZPIGA-UHFFFAOYSA-N,CC(C)OC(=O)C1(CCCCCC1)[S](=O)(=O)C2=CC=C(Cl)C=C2,-5.52,0.0,1,G1,358.88700000000006,4.158300000000003,90.29880000000006,23.0,4.0,0.0,6.0,4.0,128.0,1.0,1.0,1.0,2.0,60.440000000000005,142.64366716254932,2.5070202869905214,641.6758697590222,1,7742,training
-C-763,trimipramine,"InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3",ZSCDBOWYZJWBIY-UHFFFAOYSA-N,CC(CN(C)C)CN1C2=C(CCC3=C1C=CC=C3)C=CC=C2,-4.79,0.0,1,G1,294.442,4.121000000000003,95.01600000000006,22.0,2.0,0.0,2.0,4.0,116.0,2.0,0.0,1.0,3.0,6.48,133.9218704276114,1.9850866170180104,585.609300164348,1,7742,training
-C-776,n-(4-chlorophenyl)benzenesulfonamide,"InChI=1S/C12H10ClNO2S/c13-10-6-8-11(9-7-10)14-17(15,16)12-4-2-1-3-5-12/h1-9,14H",ANRCRHLXUCJAKV-UHFFFAOYSA-N,ClC1=CC=C(N[S](=O)(=O)C2=CC=CC=C2)C=C1,-4.03,0.0,1,G1,267.737,3.1408000000000014,68.70250000000003,17.0,2.0,1.0,5.0,3.0,88.0,2.0,0.0,0.0,2.0,46.17,105.10240162846584,2.2690023568603053,594.1625722468401,1,7742,training
-C-777,methyl 4-nitrophenylsulfonylcyclopropylcarboxylate; 1-(4-nitrophenylsulfonyl)cyclopropane-2-carboxylic acid methyl ester,"InChI=1S/C11H11NO6S/c1-18-11(13)9-6-10(9)19(16,17)8-4-2-7(3-5-8)12(14)15/h2-5,9-10H,6H2,1H3",FELSOTPKAIENCI-UHFFFAOYSA-N,COC(=O)C1CC1[S](=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O,-3.38,0.0,1,G1,285.27700000000004,0.9300000000000002,64.19320000000002,19.0,6.0,0.0,8.0,4.0,102.0,1.0,1.0,1.0,2.0,103.58,108.80372397178782,2.219525910339549,621.0904251031891,1,7742,training
-C-780,fluoranthene,InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H,GVEPBJHOBDJJJI-UHFFFAOYSA-N,C1=CC2=C(C=C1)C3=C4C(=CC=C3)C=CC=C24,-5.93,0.0415879255981299,3,G5,202.256,4.487200000000003,68.37800000000003,16.0,0.0,0.0,0.0,0.0,74.0,3.0,0.0,1.0,4.0,0.0,94.16433070376698,2.312996465176316,650.310154499518,1,7742,training
-C-788,"3,3',4,4',5-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H,REHONNLQRWTIFF-UHFFFAOYSA-N,ClC1=CC=C(C=C1Cl)C2=CC(=C(Cl)C(=C2)Cl)Cl,-8.39,0.0,1,G1,326.437,6.6206000000000005,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.5667343335123998,554.0989383657761,1,7742,training
-C-790,n-(2-chlorophenyl)benzenesulfonamide,"InChI=1S/C12H10ClNO2S/c13-11-8-4-5-9-12(11)14-17(15,16)10-6-2-1-3-7-10/h1-9,14H",KMSWCQQQRKBBAH-UHFFFAOYSA-N,ClC1=CC=CC=C1N[S](=O)(=O)C2=CC=CC=C2,-4.32,0.0,1,G1,267.737,3.1408000000000005,68.70250000000003,17.0,2.0,1.0,5.0,3.0,88.0,2.0,0.0,0.0,2.0,46.17,105.1024016284658,2.3403650251403376,611.4125722468402,1,7742,training
-C-794,"2',3,4,4',5-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H,YAHNWSSFXMVPOU-UHFFFAOYSA-N,ClC1=CC(=C(C=C1)C2=CC(=C(Cl)C(=C2)Cl)Cl)Cl,-8.55,0.0,1,G1,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996932,2.60749366884592,554.098938365776,1,7742,training
-C-798,fenclofenac,"InChI=1S/C14H10Cl2O3/c15-10-5-6-13(11(16)8-10)19-12-4-2-1-3-9(12)7-14(17)18/h1-6,8H,7H2,(H,17,18)",IDKAXRLETRCXKS-UHFFFAOYSA-N,OC(=O)CC1=CC=CC=C1OC2=C(Cl)C=C(Cl)C=C2,-4.86,0.0,1,G1,297.13699999999994,4.4128000000000025,74.31780000000003,19.0,2.0,1.0,5.0,4.0,98.0,2.0,0.0,0.0,2.0,46.53,119.8942150898642,2.297640484068147,611.3901139421383,1,7742,training
-C-805,2-chloro-3-phenylsulfonamidopyridine,"InChI=1S/C11H9ClN2O2S/c12-11-10(7-4-8-13-11)14-17(15,16)9-5-2-1-3-6-9/h1-8,14H",YWIHZYXECGNFTQ-UHFFFAOYSA-N,ClC1=NC=CC=C1N[S](=O)(=O)C2=CC=CC=C2,-3.76,0.0,1,G1,268.725,2.535800000000001,66.49750000000002,17.0,3.0,1.0,6.0,3.0,88.0,2.0,0.0,0.0,2.0,59.06,104.32204960941232,2.3403650251403376,614.3783744504838,1,7742,training
-C-808,3-chloro-2-phenylsulfonamidopyridine,"InChI=1S/C11H9ClN2O2S/c12-10-7-4-8-13-11(10)14-17(15,16)9-5-2-1-3-6-9/h1-8H,(H,13,14)",MIPCZELJNQPXAK-UHFFFAOYSA-N,ClC1=CC=CN=C1N[S](=O)(=O)C2=CC=CC=C2,-3.17,0.0,1,G1,268.725,2.5358,66.49750000000003,17.0,3.0,1.0,6.0,3.0,88.0,2.0,0.0,0.0,2.0,59.06,104.32204960941232,2.3403650251403376,614.3783744504838,1,7742,training
-C-814,"2,3-dichlorodibenzodioxin",InChI=1S/C12H6Cl2O2/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H,YCIYTXRUZSDMRZ-UHFFFAOYSA-N,ClC1=CC2=C(OC3=C(O2)C=CC=C3)C=C1Cl,-7.23,0.0,1,G1,253.084,4.891400000000002,63.05200000000002,16.0,2.0,0.0,4.0,0.0,80.0,2.0,0.0,1.0,3.0,18.46,102.31628908480889,2.1212342606299277,516.9403729860492,1,7742,training
-C-818,"2,2',3,4,5'-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-6-1-3-9(14)8(5-6)7-2-4-10(15)12(17)11(7)16/h1-5H,OPKYDBFRKPQCBS-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C=C1)C2=C(Cl)C(=C(Cl)C=C2)Cl,-7.91,0.4322500000000002,2,G3,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.6870358722469825,577.3489383657761,1,7742,training
-C-820,ethoxzolamide;  2-sulfamoyl-6-ethoxybenzothiazole; 6-ethoxybenzothiazole-2-sulfonamide,"InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)",OUZWUKMCLIBBOG-UHFFFAOYSA-N,CCOC1=CC2=C(C=C1)N=C(S2)[S](N)(=O)=O,-4.03,0.2434104946153493,3,G5,258.324,1.3423999999999998,62.16220000000003,16.0,5.0,1.0,7.0,3.0,86.0,2.0,0.0,0.0,2.0,82.28,96.91717495031806,2.5417251486516017,618.7158480810886,1,7742,training
-C-833,n1-(4-ethylphenyl)sulfanilamide;  1-sulfanilamido-4-ethylbenzene,"InChI=1S/C14H16N2O2S/c1-2-11-3-7-13(8-4-11)16-19(17,18)14-9-5-12(15)6-10-14/h3-10,16H,2,15H2,1H3",JWTZQLSHXWBZJJ-UHFFFAOYSA-N,CCC1=CC=C(N[S](=O)(=O)C2=CC=C(N)C=C2)C=C1,-4.52,0.0,1,G1,276.361,2.632000000000001,77.48290000000003,19.0,3.0,2.0,5.0,4.0,100.0,2.0,0.0,0.0,2.0,72.19,112.86891032739008,2.22609992235484,646.850249256006,1,7742,training
-C-839,n1-(4-chlorophenyl)sulfanilamide,"InChI=1S/C12H11ClN2O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,14H2",RBJGYDGKXTYSSL-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=CC=C(Cl)C=C2,-4.13,0.0,1,G1,282.752,2.7230000000000008,73.11490000000002,18.0,3.0,2.0,6.0,3.0,94.0,2.0,0.0,0.0,2.0,72.19,110.4422923254785,2.267141922470967,636.7825575501115,1,7742,training
-C-840,prodiamine,"InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3",RSVPPPHXAASNOL-UHFFFAOYSA-N,CCCN(CCC)C1=C(C(=C(C=C1[N+]([O-])=O)C(F)(F)F)N)[N+]([O-])=O,-7.07,0.18025,2,G3,350.297,3.730400000000002,81.9602,24.0,6.0,1.0,11.0,7.0,134.0,1.0,0.0,0.0,1.0,115.54,134.8882799412676,3.869113877191057,643.0844693591861,1,7742,training
-C-843,n1-(4-methoxyphenyl)sulfanilamide;  4-methoxysulfabenzene,"InChI=1S/C13H14N2O3S/c1-18-12-6-4-11(5-7-12)15-19(16,17)13-8-2-10(14)3-9-13/h2-9,15H,14H2,1H3",PKCILPHWDZXVQT-UHFFFAOYSA-N,COC1=CC=C(N[S](=O)(=O)C2=CC=C(N)C=C2)C=C1,-4.23,0.0,1,G1,278.333,2.0782,74.65690000000002,19.0,4.0,2.0,6.0,4.0,100.0,2.0,0.0,0.0,2.0,81.42,111.61751344250035,2.22609992235484,649.2926143268148,1,7742,training
-C-844,n1-(4-cyanophenyl)sulfanilamide;  4-cyanosulfabenzene,"InChI=1S/C13H11N3O2S/c14-9-10-1-5-12(6-2-10)16-19(17,18)13-7-3-11(15)4-8-13/h1-8,16H,15H2",PLPNDNWDSGFETI-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=CC=C(C=C2)C#N,-3.6,0.0,1,G1,273.317,1.94128,72.81990000000002,19.0,4.0,2.0,6.0,3.0,96.0,2.0,0.0,0.0,2.0,95.98,110.89654789446216,2.256424073348452,713.978800813668,1,7742,training
-C-846,propoxyphene,"InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3",XLMALTXPSGQGBX-UHFFFAOYSA-N,CCC(=O)OC(CC1=CC=CC=C1)(C(C)CN(C)C)C2=CC=CC=C2,-2.61,0.0,1,G1,339.47900000000004,4.275500000000004,102.36700000000006,25.0,3.0,0.0,3.0,8.0,134.0,2.0,0.0,0.0,2.0,29.54,151.17281946928108,2.526296518136546,654.2421416714783,1,7742,training
-C-850,"5,5-diphenylbarbituric  acid","InChI=1S/C16H12N2O3/c19-13-16(11-7-3-1-4-8-11,12-9-5-2-6-10-12)14(20)18-15(21)17-13/h1-10H,(H2,17,18,19,20,21)",IKVPZYAOGOJTLK-UHFFFAOYSA-N,O=C1NC(=O)C(C(=O)N1)(C2=CC=CC=C2)C3=CC=CC=C3,-4.2,0.0,1,G1,280.283,1.3386999999999998,75.34540000000004,21.0,3.0,2.0,5.0,2.0,104.0,2.0,1.0,1.0,3.0,75.27,120.5267252969656,2.2808903274581502,649.316652299741,1,7742,training
-C-854,n-(4-nitrophenyl)benzenesulfonamide,"InChI=1S/C12H10N2O4S/c15-14(16)11-8-6-10(7-9-11)13-19(17,18)12-4-2-1-3-5-12/h1-9,13H",SWSJPCDGJYPPCS-UHFFFAOYSA-N,[O-][N+](=O)C1=CC=C(N[S](=O)(=O)C2=CC=CC=C2)C=C1,-3.93,0.0,1,G1,278.289,2.395600000000001,70.34690000000003,19.0,4.0,1.0,7.0,4.0,98.0,2.0,0.0,0.0,2.0,89.31,109.45211112408396,2.23673963204555,681.4291395308571,1,7742,training
-C-857,sulfamethoxypyridazine;  3-sulfa-6-methoxypyridazine,"InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)",VLYWMPOKSSWJAL-UHFFFAOYSA-N,COC1=CC=C(N[S](=O)(=O)C2=CC=C(N)C=C2)N=N1,-2.68,0.6994070647500081,3,G4,280.309,0.8681999999999999,70.24690000000002,19.0,6.0,2.0,8.0,4.0,100.0,2.0,0.0,0.0,2.0,107.2,110.02526297279807,2.22609992235484,653.3445828576388,1,7742,training
-C-863,oxycarboxin,"InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)",AMEKQAFGQBKLKX-UHFFFAOYSA-N,CC1=C(C(=O)NC2=CC=CC=C2)[S](=O)(=O)CCO1,-2.43,0.0745500000000001,2,G3,267.306,1.3016,67.51050000000004,18.0,4.0,1.0,6.0,2.0,96.0,1.0,0.0,1.0,2.0,72.47,105.3759495151084,2.2854342658256472,589.763242395379,1,7742,training
-C-864,n1-(3-chloro-4-methylphenyl)sulfanilamide;  3-chloro-4-methylsulfabenzene,"InChI=1S/C13H13ClN2O2S/c1-9-2-5-11(8-13(9)14)16-19(17,18)12-6-3-10(15)4-7-12/h2-8,16H,15H2,1H3",KSNBKURTGGLQHU-UHFFFAOYSA-N,CC1=C(Cl)C=C(N[S](=O)(=O)C2=CC=C(N)C=C2)C=C1,-4.91,0.0,1,G1,296.779,3.0314200000000007,77.85190000000001,19.0,3.0,2.0,6.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,116.80723443987516,2.304477129711624,697.08319819935,1,7742,training
-C-865,n1-(4-chloro-2-methylphenyl)sulfanilamide;  4-chloro-2-methylsulfabenzene,"InChI=1S/C13H13ClN2O2S/c1-9-8-10(14)2-7-13(9)16-19(17,18)12-5-3-11(15)4-6-12/h2-8,16H,15H2,1H3",QVUSGTRNWLETRQ-UHFFFAOYSA-N,CC1=C(N[S](=O)(=O)C2=CC=C(N)C=C2)C=CC(=C1)Cl,-4.35,0.0,1,G1,296.779,3.0314200000000007,77.85190000000003,19.0,3.0,2.0,6.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,116.80723443987512,2.3333181372188254,697.08319819935,1,7742,training
-C-868,"n-(2,3-dichlorophenyl)benzenesulfonamide","InChI=1S/C12H9Cl2NO2S/c13-10-7-4-8-11(12(10)14)15-18(16,17)9-5-2-1-3-6-9/h1-8,15H",VAIYLVSTCHKPAY-UHFFFAOYSA-N,ClC1=CC=CC(=C1Cl)N[S](=O)(=O)C2=CC=CC=C2,-4.73,0.0,1,G1,302.182,3.794200000000002,73.71250000000002,18.0,2.0,1.0,6.0,3.0,94.0,2.0,0.0,0.0,2.0,46.17,115.40566785534747,2.3743992910734377,657.0325575501116,1,7742,training
-C-869,n1-(4-chlorophenyl)-2-methylsulfanilamide; 4-chloro-1-(4-amino-2-methylphenylsulfonamido)benzene,"InChI=1S/C13H13ClN2O2S/c1-9-8-11(15)4-7-13(9)19(17,18)16-12-5-2-10(14)3-6-12/h2-8,16H,15H2,1H3",WKVHKLUGADLQMG-UHFFFAOYSA-N,CC1=C(C=CC(=C1)N)[S](=O)(=O)NC2=CC=C(Cl)C=C2,-4.42,0.0,1,G1,296.779,3.0314200000000007,77.85190000000003,19.0,3.0,2.0,6.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,116.80723443987512,2.346302111070405,697.08319819935,1,7742,training
-C-870,"sulfisomidine;  2,6-dimethyl-4-sulfapyrimidine","InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",YZMCKZRAOLZXAZ-UHFFFAOYSA-N,CC1=CC(=NC(=N1)C)N[S](=O)(=O)C2=CC=C(N)C=C2,-2.3,0.0356431698303552,3,G5,278.337,1.4764399999999998,73.16890000000002,19.0,5.0,2.0,7.0,3.0,100.0,2.0,0.0,0.0,2.0,97.97,111.30820628928308,2.330509006052534,675.9193645265303,1,7742,training
-C-874,"2,3,3',4,4',5'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H,YTWXDQVNPCIEOX-UHFFFAOYSA-N,ClC1=CC=C(C2=CC(=C(Cl)C(=C2)Cl)Cl)C(=C1Cl)Cl,-9.1,0.0,1,G1,360.882,7.274,81.93800000000002,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.665223904449952,597.2000798683472,1,7742,training
-C-875,n1-(5-chloro-2-methylphenyl)sulfanilamide;  5-chloro-2-methylsulfabenzene,"InChI=1S/C13H13ClN2O2S/c1-9-2-3-10(14)8-13(9)16-19(17,18)12-6-4-11(15)5-7-12/h2-8,16H,15H2,1H3",PGWAMIHTVMBZDQ-UHFFFAOYSA-N,CC1=C(N[S](=O)(=O)C2=CC=C(N)C=C2)C=C(Cl)C=C1,-3.98,0.0,1,G1,296.779,3.0314200000000007,77.85190000000003,19.0,3.0,2.0,6.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,116.80723443987512,2.359518597726708,697.08319819935,1,7742,training
-C-877,n1-(2-chloro-4-methylphenyl)sulfanilamide;  2-chloro-4-methylsulfabenzene,"InChI=1S/C13H13ClN2O2S/c1-9-2-7-13(12(14)8-9)16-19(17,18)11-5-3-10(15)4-6-11/h2-8,16H,15H2,1H3",IIQTWTHBDAEKBJ-UHFFFAOYSA-N,CC1=CC(=C(N[S](=O)(=O)C2=CC=C(N)C=C2)C=C1)Cl,-4.32,0.0,1,G1,296.779,3.0314200000000007,77.85190000000003,19.0,3.0,2.0,6.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,116.80723443987512,2.333318137218825,697.08319819935,1,7742,training
-C-882,n-(2-nitrophenyl)benzenesulfonamide,"InChI=1S/C12H10N2O4S/c15-14(16)12-9-5-4-8-11(12)13-19(17,18)10-6-2-1-3-7-10/h1-9,13H",QYEQJQLZLZRQEB-UHFFFAOYSA-N,[O-][N+](=O)C1=CC=CC=C1N[S](=O)(=O)C2=CC=CC=C2,-4.01,0.0,1,G1,278.289,2.395600000000001,70.34690000000003,19.0,4.0,1.0,7.0,4.0,98.0,2.0,0.0,0.0,2.0,89.31,109.45211112408391,2.39466846795678,698.6791395308572,1,7742,training
-C-885,"2,2',3,3',4,4'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H,BTAGRXWGMYTPBY-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(C=C1)C2=CC=C(Cl)C(=C2Cl)Cl)Cl,-8.78,0.4286853002689344,3,G5,360.882,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.706551430164041,564.9500798683472,1,7742,training
-C-891,n1-(2-chlorophenyl)-2-methylsulfanilamide; 2-chloro-1-(4-amino-2-methylphenylsulfonamido)benzene,"InChI=1S/C13H13ClN2O2S/c1-9-8-10(15)6-7-13(9)19(17,18)16-12-5-3-2-4-11(12)14/h2-8,16H,15H2,1H3",RYGRTXQPJZRDAK-UHFFFAOYSA-N,CC1=C(C=CC(=C1)N)[S](=O)(=O)NC2=C(Cl)C=CC=C2,-5.05,0.0,1,G1,296.779,3.0314200000000007,77.85190000000003,19.0,3.0,2.0,6.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,116.80723443987512,2.410849603386932,714.3331981993499,1,7742,training
-C-900,"2,2',4,4',6,6'-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H,ICOAEPDGFWLUTI-UHFFFAOYSA-N,ClC1=CC(=C(C(=C1)Cl)C2=C(Cl)C=C(Cl)C=C2Cl)Cl,-8.71,0.1183499999999995,2,G3,360.88200000000006,7.274000000000001,81.93800000000002,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.30809468685104,2.7761581852522488,518.4500798683472,1,7742,training
-C-901,"1,5-bis(butanoyloxymethyl)allopurinol","InChI=1S/C15H20N4O5/c1-3-5-12(20)23-9-18-8-16-14-11(15(18)22)7-17-19(14)10-24-13(21)6-4-2/h7-8H,3-6,9-10H2,1-2H3",QQAOTACZYKWDQH-UHFFFAOYSA-N,CCCC(=O)OCN1C=NC2=C(C=N[N]2COC(=O)CCC)C1=O,-3.83,0.0,1,G1,336.3480000000001,1.1946,83.78800000000003,24.0,9.0,0.0,9.0,8.0,130.0,2.0,0.0,0.0,2.0,105.31,137.73064645979255,2.110565634358617,779.7526586855129,1,7742,training
-C-910,nitrazepam,"InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)",KJONHKAYOJNZEC-UHFFFAOYSA-N,[O-][N+](=O)C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1,-3.8,0.0,1,G1,281.271,2.3843000000000005,78.67410000000002,21.0,4.0,1.0,6.0,2.0,104.0,2.0,0.0,1.0,3.0,84.60000000000001,119.83717500723334,2.198099775373002,754.0140888404637,1,7742,training
-C-911,sulfacytine;  1-ethyl-4-sulfapyrimidine-2-one,"InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)",SIBQAECNSSQUOD-UHFFFAOYSA-N,CCN1C=CC(=NC1=O)N[S](=O)(=O)C2=CC=C(N)C=C2,-2.23,0.0,1,G1,294.336,0.6461999999999999,75.83390000000001,20.0,6.0,2.0,8.0,4.0,106.0,2.0,0.0,0.0,2.0,107.08,115.67969987592218,2.3067474684315887,766.0345986836236,1,7742,training
-C-913,5-methyl-2-(4-nitrophenylsulfonamido)pyridine;  n-(5-methylpyridin-2-yl)-4-nitrobenzenesulfonamide,"InChI=1S/C12H11N3O4S/c1-9-2-7-12(13-8-9)14-20(18,19)11-5-3-10(4-6-11)15(16)17/h2-8H,1H3,(H,13,14)",GSASPEJNWFVWQK-UHFFFAOYSA-N,CC1=CC=C(N[S](=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)N=C1,-4.29,0.0,1,G1,293.30400000000003,2.0990199999999994,72.87890000000002,20.0,5.0,1.0,8.0,4.0,104.0,2.0,0.0,0.0,2.0,102.2,115.03670121942704,2.255995519340913,724.3026812874944,1,7742,training
-C-916,n1-(4-nitrophenyl)sulfanilamide,"InChI=1S/C12H11N3O4S/c13-9-1-7-12(8-2-9)20(18,19)14-10-3-5-11(6-4-10)15(16)17/h1-8,14H,13H2",ACJNABKXDUDYAM-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=CC=C(C=C2)[N+]([O-])=O,-3.94,0.0,1,G1,293.30400000000003,1.9778,74.75930000000001,20.0,5.0,2.0,8.0,4.0,104.0,2.0,0.0,0.0,2.0,115.33,114.79200182109663,2.2362828848518124,724.3026812874944,1,7742,training
-C-920,4-chloro-n1-(2-chlorophenyl)sulfanilamide,"InChI=1S/C12H10Cl2N2O2S/c13-8-1-4-10(5-2-8)16-19(17,18)12-6-3-9(15)7-11(12)14/h1-7,16H,15H2",RLAKZPRFFJDPOI-UHFFFAOYSA-N,NC1=CC=C(C(=C1)Cl)[S](=O)(=O)NC2=CC=C(Cl)C=C2,-4.59,0.0,1,G1,317.197,3.376400000000001,78.12490000000001,19.0,3.0,2.0,7.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,120.74555855236018,2.346302111070405,700.1693645265303,1,7742,training
-C-921,"n1-(2,5-dichlorophenyl)sulfanilamide","InChI=1S/C12H10Cl2N2O2S/c13-8-1-6-11(14)12(7-8)16-19(17,18)10-4-2-9(15)3-5-10/h1-7,16H,15H2",PQUPSQYCUSDJGL-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=CC(=CC=C2Cl)Cl,-4.4,0.0,1,G1,317.197,3.376400000000001,78.12490000000001,19.0,3.0,2.0,7.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,120.74555855236017,2.359518597726708,700.1693645265304,1,7742,training
-C-922,"n1-(2,3-dichlorophenyl)sulfanilamide","InChI=1S/C12H10Cl2N2O2S/c13-10-2-1-3-11(12(10)14)16-19(17,18)9-6-4-8(15)5-7-9/h1-7,16H,15H2",DUAASAVOKXBDLI-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=CC=CC(=C2Cl)Cl,-4.73,0.0,1,G1,317.197,3.376400000000001,78.12490000000001,19.0,3.0,2.0,7.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,120.74555855236017,2.363844226968876,700.1693645265304,1,7742,training
-C-923,pefloxacin,"InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)",FHFYDNQZQSQIAI-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N3CCN(C)CC3)C(=C2)F,-1.47,0.0,1,G1,333.36300000000006,1.6105000000000005,90.50930000000004,24.0,5.0,1.0,7.0,3.0,128.0,2.0,1.0,1.0,3.0,65.78,138.2588735760342,2.183159031345674,854.2600816822633,1,7742,training
-C-927,oryzalin;  surflan,"InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)",UNAHYJYOSSSJHH-UHFFFAOYSA-N,CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)[S](N)(=O)=O)[N+]([O-])=O,-5.13,0.6642698849112462,4,G4,346.3650000000001,1.7768000000000002,83.91900000000003,23.0,7.0,1.0,11.0,8.0,128.0,1.0,0.0,0.0,1.0,149.67999999999998,132.78750751050734,3.769656534349374,677.2562499222905,1,7742,training
-C-928,n1-(2-nitrophenyl)sulfanilamide,"InChI=1S/C12H11N3O4S/c13-9-5-7-10(8-6-9)20(18,19)14-11-3-1-2-4-12(11)15(16)17/h1-8,14H,13H2",BRVWBJZREZWBRX-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=CC=CC=C2[N+]([O-])=O,-4.49,0.0,1,G1,293.30400000000003,1.9778,74.75930000000001,20.0,5.0,2.0,8.0,4.0,104.0,2.0,0.0,0.0,2.0,115.33,114.79200182109663,2.384275254459628,741.5526812874942,1,7742,training
-C-929,2-chloro-n1-(2-chlorophenyl)sulfanilamide,"InChI=1S/C12H10Cl2N2O2S/c13-9-3-1-2-4-11(9)16-19(17,18)12-6-5-8(15)7-10(12)14/h1-7,16H,15H2",WLGLMOOOFGAYSX-UHFFFAOYSA-N,NC1=CC(=C(C=C1)[S](=O)(=O)NC2=CC=CC=C2Cl)Cl,-5.11,0.0,1,G1,317.197,3.376400000000001,78.12490000000003,19.0,3.0,2.0,7.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,120.74555855236018,2.4108496033869318,717.4193645265304,1,7742,training
-C-932,n1-(3-chloro-2-methoxyphenyl)sulfanilamide; 1-sulfanilamido-3-chloro-2-methoxybenzene; 1-sulfa-3-chloro-2-methoxybenzene,"InChI=1S/C13H13ClN2O3S/c1-19-13-11(14)3-2-4-12(13)16-20(17,18)10-7-5-9(15)6-8-10/h2-8,16H,15H2,1H3",GUQMUFCFDMUPMN-UHFFFAOYSA-N,COC1=C(N[S](=O)(=O)C2=CC=C(N)C=C2)C=CC=C1Cl,-4.15,0.0,1,G1,312.778,2.731600000000001,79.66690000000003,20.0,4.0,2.0,7.0,4.0,106.0,2.0,0.0,0.0,2.0,81.42,121.920779669382,2.382420873119823,714.8961694768096,1,7742,training
-C-937,loxapine,"InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3",XJGVXQDUIWGIRW-UHFFFAOYSA-N,CN1CCN(CC1)C2=NC3=C(OC4=C2C=C(Cl)C=C4)C=CC=C3,-4.42,0.0,1,G1,327.815,3.7714000000000025,93.23500000000004,23.0,4.0,0.0,5.0,0.0,118.0,2.0,1.0,2.0,4.0,28.07,140.4982889875376,1.8381648390067975,766.612056859587,1,7742,training
-C-939,3-(acetyloxymethyl)phenytoin,"InChI=1S/C18H16N2O4/c1-13(21)24-12-20-16(22)18(19-17(20)23,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,19,23)",FBFCVJNZKBVVRP-UHFFFAOYSA-N,CC(=O)OCN1C(=O)NC(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3,-4.47,0.2200000000000002,2,G3,324.33600000000007,2.0025999999999997,85.67470000000003,24.0,4.0,1.0,6.0,4.0,122.0,2.0,1.0,1.0,3.0,75.71000000000001,138.58012624186102,2.089194586602063,734.6204742966938,1,7742,training
-C-941,n-(methyl)thalidomide,"InChI=1S/C14H12N2O4/c1-15-11(17)7-6-10(14(15)20)16-12(18)8-4-2-3-5-9(8)13(16)19/h2-5,10H,6-7H2,1H3",IYYPLFUVXTVBLD-UHFFFAOYSA-N,CN1C(=O)CCC(N2C(=O)C3=C(C=CC=C3)C2=O)C1=O,-2.99,0.0,1,G1,272.26000000000005,0.4299999999999999,67.74100000000001,20.0,4.0,0.0,6.0,1.0,102.0,1.0,1.0,2.0,3.0,74.76,114.5050334681932,1.9727163817275395,617.3289181460389,1,7742,training
-C-942,n1-(4-iodophenyl)sulfanilamide,"InChI=1S/C12H11IN2O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,14H2",GNYYVWOTRVNKCO-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=CC=C(I)C=C2,-4.52,0.0,1,G1,374.203,2.674200000000001,80.8219,18.0,3.0,2.0,6.0,3.0,94.0,2.0,0.0,0.0,2.0,72.19,119.40086421964048,2.267141922470967,636.7825575501115,1,7742,training
-C-944,azinphos-methyl;  methyl-azinphos,"InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3",CJJOSEISRRTUQB-UHFFFAOYSA-N,CO[P](=S)(OC)SCN1N=NC2=CC=CC=C2C1=O,-4.04,0.0706999999999999,2,G3,317.33200000000005,1.9995,79.69200000000002,19.0,8.0,0.0,9.0,5.0,102.0,2.0,0.0,0.0,2.0,66.24000000000001,118.56728161329336,2.29629490763367,683.0193670634867,1,7742,training
-C-951,"2,2',3,4,4',5',6-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H,KQBFUDNJKCZEDQ-UHFFFAOYSA-N,ClC1=CC(=C(C=C1Cl)C2=C(Cl)C=C(Cl)C(=C2Cl)Cl)Cl,-7.92,0.0066000000000001,2,G3,395.327,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.796160297162765,663.8579666719705,1,7742,training
-C-955,n-(4-ethoxyphenyl)-4-nitrobenzenesulfonamide,"InChI=1S/C14H14N2O5S/c1-2-21-13-7-3-11(4-8-13)15-22(19,20)14-9-5-12(6-10-14)16(17)18/h3-10,15H,2H2,1H3",BUCSZBGRXQNNMQ-UHFFFAOYSA-N,CCOC1=CC=C(N[S](=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1,-4.72,0.0,1,G1,322.34200000000004,2.7943000000000007,81.51590000000003,22.0,5.0,1.0,8.0,6.0,116.0,2.0,0.0,0.0,2.0,98.54,127.29554058238404,2.175753723869798,754.8251355277979,1,7742,training
-C-959,3-(propanoyloxymethyl)phenytoin,"InChI=1S/C19H18N2O4/c1-2-16(22)25-13-21-17(23)19(20-18(21)24,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,20,24)",FBQTWGHLMQUOQL-UHFFFAOYSA-N,CCC(=O)OCN1C(=O)NC(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3,-4.91,0.08,2,G3,338.36300000000006,2.3927000000000005,90.29170000000003,25.0,4.0,1.0,6.0,5.0,128.0,2.0,1.0,1.0,3.0,75.71000000000001,144.94506835625762,2.034205495275545,750.0860960580177,1,7742,training
-C-961,"2,2',3,4,5,5',6-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H,PYZHTHZEHQHHEN-UHFFFAOYSA-N,ClC1=CC=C(Cl)C(=C1)C2=C(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,-8.46,0.441898942695675,3,G5,395.327,7.9274,86.94799999999998,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.8656071971830146,634.6079666719705,1,7742,training
-C-962,n1-(2-nitrophenyl)-2-methylsulfanilamide;  2-nitro-1-(4-amino-2-methylphenylsulfonamido)benzene,"InChI=1S/C13H13N3O4S/c1-9-8-10(14)6-7-13(9)21(19,20)15-11-4-2-3-5-12(11)16(17)18/h2-8,15H,14H2,1H3",HZKCDBKRNMDOJB-UHFFFAOYSA-N,CC1=C(C=CC(=C1)N)[S](=O)(=O)NC2=C(C=CC=C2)[N+]([O-])=O,-4.51,0.0,1,G1,307.3310000000001,2.28622,79.49630000000002,21.0,5.0,2.0,8.0,4.0,110.0,2.0,0.0,0.0,2.0,115.33,121.15694393549325,2.4508785285148456,802.8137136029435,1,7742,training
-C-964,"7,12-dimethylbenz[a]anthracene","InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3",ARSRBNBHOADGJU-UHFFFAOYSA-N,CC1=C2C=CC3=C(C=CC=C3)C2=C(C)C4=C1C=CC=C4,-6.78,0.1589347944563712,3,G5,256.348,5.763040000000004,88.43400000000004,20.0,0.0,0.0,0.0,0.0,96.0,4.0,0.0,0.0,4.0,0.0,118.2062809434958,2.3825782969541605,961.5588177778452,1,7742,training
-C-966,"szi-121;  3-(2-chlorophenyl)-6-(2,6-difluorophenyl)-1,2,4,5-tetrazine",InChI=1S/C14H7ClF2N4/c15-9-5-2-1-4-8(9)13-18-20-14(21-19-13)12-10(16)6-3-7-11(12)17/h1-7H,SWBHWUYHHJCADA-UHFFFAOYSA-N,FC1=C(C(=CC=C1)F)C2=NN=C(N=N2)C3=C(Cl)C=CC=C3,-6.12,0.0,1,G1,304.68699999999995,3.5322000000000022,73.42000000000002,21.0,4.0,0.0,7.0,2.0,104.0,3.0,0.0,0.0,3.0,51.56,122.99542762495466,2.0433756861239982,772.9823747516816,1,7742,training
-C-971,"n1-(2,4,5-trichlorophenyl)sulfanilamide;  1-sulfa-2,4,5-trichlorobenzene","InChI=1S/C12H9Cl3N2O2S/c13-9-5-11(15)12(6-10(9)14)17-20(18,19)8-3-1-7(16)2-4-8/h1-6,17H,16H2",NAEQJWFRAJVALC-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=C(Cl)C=C(Cl)C(=C2)Cl,-4.83,0.0,1,G1,351.64200000000005,4.029800000000001,83.1349,20.0,3.0,2.0,8.0,3.0,106.0,2.0,0.0,0.0,2.0,72.19,131.04882477924184,2.379764840794545,746.0429062831673,1,7742,training
-C-973,"n-(2,4-dibromophenyl)benzenesulfonamide","InChI=1S/C12H9Br2NO2S/c13-9-6-7-12(11(14)8-9)15-18(16,17)10-4-2-1-3-5-10/h1-8,15H",KVYZUAZCQPQRPI-UHFFFAOYSA-N,BrC1=CC=C(N[S](=O)(=O)C2=CC=CC=C2)C(=C1)Br,-5.01,0.0,1,G1,391.084,4.012400000000001,79.09250000000002,18.0,2.0,1.0,6.0,3.0,94.0,2.0,0.0,0.0,2.0,46.17,122.53423061286684,2.341222259555292,657.0325575501116,1,7742,training
-C-978,chlorprothixene (form ii),"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-",WSPOMRSOLSGNFJ-AUWJEWJLSA-N,CN(C)CC\C=C/1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2,-5.87,0.4399999999999999,2,G3,315.869,5.188000000000005,92.26700000000004,21.0,2.0,0.0,3.0,3.0,108.0,2.0,0.0,1.0,3.0,3.24,135.16892574867745,2.062890975135638,691.3677237596133,1,7742,training
-C-980,"3-pentanoyloxymethylphenytoin;  5,5-diphenyl-3-pentanoyloxymethylhydantoin","InChI=1S/C21H22N2O4/c1-2-3-14-18(24)27-15-23-19(25)21(22-20(23)26,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3,(H,22,26)",XCEYNQCFXXAOBL-UHFFFAOYSA-N,CCCCC(=O)OCN1C(=O)NC(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3,-4.68,0.605,2,G2,366.417,3.172900000000002,99.52570000000004,27.0,4.0,1.0,6.0,7.0,140.0,2.0,1.0,1.0,3.0,75.71000000000001,157.67495258505082,1.9085168627533864,781.089956071775,1,7742,training
-C-984,n-propylthalidomide,"InChI=1S/C16H16N2O4/c1-2-9-17-13(19)8-7-12(16(17)22)18-14(20)10-5-3-4-6-11(10)15(18)21/h3-6,12H,2,7-9H2,1H3",LYIKHGOXEXNKEV-UHFFFAOYSA-N,CCCN1C(=O)CCC(N2C(=O)C3=C(C=CC=C3)C2=O)C1=O,-3.72,0.0,1,G1,300.3140000000001,1.2102,76.97500000000002,22.0,4.0,0.0,6.0,3.0,114.0,1.0,1.0,2.0,3.0,74.76,127.23491769698644,1.9219813041591665,647.4783086809873,1,7742,training
-C-992,"2,2',3,3',4,4',5,5'-octachlorobiphenyl",InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H,DTMRKGRREZAYAP-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C(=C1Cl)Cl)C2=CC(=C(Cl)C(=C2Cl)Cl)Cl,-9.16,0.0193500000000002,2,G3,429.77199999999993,8.580799999999998,91.95799999999998,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.9146271406144,2.826348678606057,646.0791147319976,1,7742,training
-C-995,benzoximate,"InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3/b20-17-",BZMIHNKNQJJVRO-JZJYNLBNSA-N,CCO/N=C(OC(=O)C1=CC=CC=C1)/C2=C(OC)C(=CC=C2OC)Cl,-4.08,0.0,1,G1,363.79700000000014,3.912300000000004,94.57650000000004,25.0,6.0,0.0,7.0,6.0,132.0,2.0,0.0,0.0,2.0,66.35000000000001,150.44648024223173,2.484706756037894,761.5617836423706,1,7742,training
-C-996,ofloxacin,"InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)",GSDSWSVVBLHKDQ-UHFFFAOYSA-N,CC1COC2=C(N3CCN(C)CC3)C(=CC4=C2N1C=C(C(O)=O)C4=O)F,-1.27,0.0,1,G1,361.3730000000001,1.5440000000000005,95.04130000000008,26.0,6.0,1.0,8.0,2.0,138.0,2.0,1.0,2.0,4.0,75.01,148.73152976640844,2.004088915400979,963.2881482992595,1,7742,training
-C-998,"azo dye n2;  5-(4-chloro-2-nitrophenylazo)-1-ethyl-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile","InChI=1S/C15H12ClN5O4/c1-3-20-14(22)10(7-17)8(2)13(15(20)23)19-18-11-5-4-9(16)6-12(11)21(24)25/h4-6,23H,3H2,1-2H3",BBVOMHRLNCRXRH-UHFFFAOYSA-N,CCN1C(=C(N=NC2=C(C=C(Cl)C=C2)[N+]([O-])=O)C(=C(C#N)C1=O)C)O,-6.69,0.0,1,G1,361.7450000000002,3.730900000000003,89.77520000000003,25.0,8.0,1.0,10.0,4.0,128.0,2.0,0.0,0.0,2.0,133.87999999999997,146.12924057826834,2.66439619891496,990.8820663941078,1,7742,training
-C-999,methotrimeprazine;  levomepromazine,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3",VRQVVMDWGGWHTJ-UHFFFAOYSA-N,COC1=CC2=C(SC3=C(C=CC=C3)N2CC(C)CN(C)C)C=C1,-4.37,0.0750000000000001,2,G3,328.4810000000001,4.495600000000004,98.28300000000004,23.0,4.0,0.0,4.0,5.0,122.0,2.0,0.0,1.0,3.0,15.71,142.79358356808686,1.9870942688955264,686.8198722645237,1,7742,training
-C-1000,"2,2',3,3',5,5',6,6'-octachlorobiphenyl",InChI=1S/C12H2Cl8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H,JPOPEORRMSDUIP-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(Cl)C(=C1)Cl)C2=C(Cl)C(=CC(=C2Cl)Cl)Cl,-9.38,0.1333631716612779,3,G5,429.7720000000001,8.580799999999998,91.95799999999998,20.0,0.0,0.0,8.0,1.0,106.0,2.0,0.0,0.0,2.0,0.0,154.9146271406144,2.960312444807486,593.5791147319975,1,7742,training
-C-1002,xipamide,"InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)",MTZBBNMLMNBNJL-UHFFFAOYSA-N,CC1=C(NC(=O)C2=CC(=C(Cl)C=C2O)[S](N)(=O)=O)C(=CC=C1)C,-3.9,0.0566999999999999,2,G3,354.8150000000001,2.562140000000001,88.35920000000002,23.0,4.0,3.0,8.0,3.0,122.0,2.0,0.0,0.0,2.0,109.48999999999998,138.4928745209081,2.481292347581099,874.3401567967136,1,7742,training
-C-1003,n-(4-acetamidopyridin-3-yl)-4-nitrobenzenesulfonamide; 4-acetylamino-3-(4-nitrophenylsulfonamido)pyridine,"InChI=1S/C13H12N4O5S/c1-9(18)15-12-6-7-14-8-13(12)16-23(21,22)11-4-2-10(3-5-11)17(19)20/h2-8,16H,1H3,(H,14,15,18)",WFPVQUWLMGSJJX-UHFFFAOYSA-N,CC(=O)NC1=C(N[S](=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=NC=C1,-3.39,0.0,1,G1,336.32900000000006,1.7489999999999997,82.44560000000001,23.0,6.0,2.0,10.0,5.0,120.0,2.0,0.0,0.0,2.0,131.3,131.11302761747544,2.312482728324348,848.9235299303641,1,7742,training
-C-1005,n-pentyl-thalidomide,"InChI=1S/C18H20N2O4/c1-2-3-6-11-19-15(21)10-9-14(18(19)24)20-16(22)12-7-4-5-8-13(12)17(20)23/h4-5,7-8,14H,2-3,6,9-11H2,1H3",ZSOMRRRVYGRIMH-UHFFFAOYSA-N,CCCCCN1C(=O)CCC(N2C(=O)C3=C(C=CC=C3)C2=O)C1=O,-4.7,0.0,1,G1,328.3680000000001,1.9904,86.20900000000005,24.0,4.0,0.0,6.0,5.0,126.0,1.0,1.0,2.0,3.0,74.76,139.96480192577965,1.8226583780813197,677.7252410290278,1,7742,training
-C-1012,alprazolam;  xanax,"InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3",VREFGVBLTWBCJP-UHFFFAOYSA-N,CC1=NN=C2CN=C(C3=CC=CC=C3)C4=C(C=CC(=C4)Cl)[N]12,-3.6,0.0849999999999999,2,G3,308.772,3.580120000000002,86.89100000000003,22.0,4.0,0.0,5.0,1.0,108.0,3.0,0.0,1.0,4.0,43.07,132.66005687193478,2.013381569193476,880.929525395127,1,7742,training
-C-1013,perylene,InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H,CSHWQDPOILHKBI-UHFFFAOYSA-N,C1=CC2=C3C(=C1)C=CC=C3C4=CC=CC5=CC=CC2=C45,-8.7,0.0499499999999999,2,G3,252.316,5.737200000000003,87.65200000000004,20.0,0.0,0.0,0.0,0.0,92.0,5.0,0.0,0.0,5.0,0.0,116.13708612657338,2.317610822177941,917.0049697160238,1,7742,training
-C-1014,benzo[e]pyrene,InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H,TXVHTIQJNYSSKO-UHFFFAOYSA-N,C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34,-7.66,0.0829065873270768,3,G5,252.316,5.737200000000003,87.65200000000004,20.0,0.0,0.0,0.0,0.0,92.0,5.0,0.0,0.0,5.0,0.0,116.13708612657337,2.329150586973285,998.0049697160237,1,7742,training
-C-1018,acronine;  acromycine;  acronycine,"InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3",SMPZPKRDRQOOHT-UHFFFAOYSA-N,COC1=C2C(=O)C3=C(C=CC=C3)N(C)C2=C4C=CC(C)(C)OC4=C1,-5.21,0.0,1,G1,321.3760000000001,3.8845000000000023,96.98800000000004,24.0,4.0,0.0,4.0,1.0,122.0,3.0,0.0,1.0,4.0,40.46,139.4721248246295,2.262222363849489,1073.8572075993527,1,7742,training
-C-1021,"2,2',3,3',4,4',5,5',6-nonachlorobiphenyl",InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H,JFIMDKGRGPNPRQ-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(Cl)C(=C1)C2=C(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl)Cl,-9.62,0.3244000000000007,2,G3,464.217,9.2342,96.96799999999998,21.0,0.0,0.0,9.0,1.0,112.0,2.0,0.0,0.0,2.0,0.0,165.21789336749603,2.9283441974146136,722.3640379903333,1,7742,training
-C-1023,triphenyl phosphate;  tpp,"InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H",XZZNDPSIHUTMOC-UHFFFAOYSA-N,O=[P](OC1=CC=CC=C1)(OC2=CC=CC=C2)OC3=CC=CC=C3,-5.66,0.377078939272964,5,G5,326.288,5.331500000000003,88.81650000000003,23.0,4.0,0.0,5.0,6.0,116.0,3.0,0.0,0.0,3.0,44.760000000000005,134.43583789462076,1.868683541996186,667.7177523421716,1,7742,training
-C-1027,thioridazine,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",KLBQZWRITKRQQV-UHFFFAOYSA-N,CSC1=CC2=C(SC3=C(C=CC=C3)N2CCC4CCCCN4C)C=C1,-5.82,0.0,1,G1,370.58700000000016,5.885600000000006,110.68000000000006,25.0,4.0,0.0,4.0,4.0,132.0,2.0,1.0,2.0,4.0,6.48,159.52720143920928,1.6303380857414709,746.4259502830744,1,7742,training
-C-1035,fenthiaprop-ethyl,"InChI=1S/C18H16ClNO4S/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3",HVCNNTAUBZIYCG-UHFFFAOYSA-N,CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(S2)C=C(Cl)C=C3)C=C1,-5.67,0.0,1,G1,377.8490000000001,5.072400000000004,97.869,25.0,6.0,0.0,7.0,6.0,130.0,3.0,0.0,0.0,3.0,57.650000000000006,153.6603076960833,1.6601842524090906,878.4183796705246,1,7742,training
-C-1037,triazolam,"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3",JOFWLTCLBGQGBO-UHFFFAOYSA-N,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C4=C(C=CC(=C4)Cl)[N]12,-4.08,0.0,1,G1,343.21700000000004,4.233520000000003,91.90100000000002,23.0,4.0,0.0,6.0,1.0,114.0,3.0,0.0,1.0,4.0,43.07,142.96332309881646,2.027496173750821,943.5164678122118,1,7742,training
-C-1041,quizalofop-p-tefuryl,"InChI=1S/C21H19ClN2O5/c1-13(21(25)29-20-3-2-10-26-20)27-15-5-7-16(8-6-15)28-19-12-23-18-11-14(22)4-9-17(18)24-19/h4-9,11-13,20H,2-3,10H2,1H3",JZCPOTMKOXYURK-UHFFFAOYSA-N,CC(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OC4CCCO4,-5.02,0.0,1,G1,414.8450000000002,4.522500000000004,106.22000000000004,29.0,7.0,0.0,8.0,6.0,150.0,3.0,1.0,1.0,4.0,79.77000000000001,172.07719071138925,1.357928324258315,1005.62901590283,1,7742,training
-C-1048,chlorimuron-ethyl,"InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)",NSWAMPCUPHPTTC-UHFFFAOYSA-N,CCOC(=O)C1=CC=CC=C1[S](=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)Cl,-4.58,0.0,1,G1,414.8270000000001,1.8257,95.33270000000005,27.0,8.0,2.0,12.0,6.0,144.0,2.0,0.0,0.0,2.0,136.57999999999998,159.4664050050512,2.228235047344562,966.5295423929398,1,7742,training
-C-1050,piroxicam,"InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)",QYSPLQLAKJAUJT-UHFFFAOYSA-N,CN1C(=C(O)C2=C(C=CC=C2)[S]1(=O)=O)C(=O)NC3=CC=CC=N3,-4.5,0.2614489540150342,3,G5,331.353,1.5810000000000002,83.80630000000004,23.0,5.0,2.0,8.0,2.0,118.0,2.0,0.0,1.0,3.0,99.6,132.49870717684675,2.0932817931934427,907.3290496863176,1,7742,training
-C-1051,celecoxib,"InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)",RZEKVGVHFLEQIL-UHFFFAOYSA-N,CC1=CC=C(C=C1)C2=CC(=N[N]2C3=CC=C(C=C3)[S](N)(=O)=O)C(F)(F)F,-4.74,0.0,1,G1,381.3790000000001,3.5139200000000006,90.11220000000004,26.0,4.0,1.0,9.0,3.0,136.0,3.0,0.0,0.0,3.0,77.98,147.4799820155856,2.160670373157657,1038.352309274621,1,7742,training
-C-1054,dicumarol;  dicoumarol,"InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2",DOBMPNYZJYQDGZ-UHFFFAOYSA-N,OC1=C(CC2=C(O)C3=CC=CC=C3OC2=O)C(=O)OC4=C1C=CC=C4,-4.27,0.0,1,G1,336.29900000000004,2.9014000000000006,91.1036,25.0,6.0,2.0,6.0,2.0,124.0,4.0,0.0,0.0,4.0,100.88,139.73791385592563,1.9454274018179325,1135.0684424393062,1,7742,training
-C-1060,meloxicam,"InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)",ZRVUJXDFFKFLMG-UHFFFAOYSA-N,CN1C(=C(O)C2=CC=CC=C2[S]1(=O)=O)C(=O)NC3=NC=C(C)S3,-1.92,0.0,1,G1,351.40900000000005,1.95092,86.42030000000004,23.0,6.0,2.0,9.0,2.0,120.0,2.0,0.0,1.0,3.0,99.6,136.5040125616548,2.0868272197468087,931.0039542533556,1,7742,training
-C-1062,probucol,"InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(32)16-22(28(4,5)6)25(21)34-31(13,14)35-26-23(29(7,8)9)17-20(33)18-24(26)30(10,11)12/h15-18,32-33H,1-14H3",HMMITNDFMJJHJS-UHFFFAOYSA-N,CC(C)(C)C1=CC(=CC(=C1SC(C)(C)SC2=C(C=C(O)C=C2C(C)(C)C)C(C)(C)C)C(C)(C)C)O,-8.17,0.0,1,G1,516.8570000000004,9.908299999999995,156.80659999999975,35.0,4.0,2.0,4.0,4.0,196.0,2.0,0.0,0.0,2.0,40.46,223.2570850542191,2.749951805766159,913.6082582149352,1,7742,training
-C-1065,flufenoxuron;  cascade,"InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)",RYLHNOVXKPXDIP-UHFFFAOYSA-N,FC1=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=CC(=C1)OC3=CC=C(C=C3Cl)C(F)(F)F,-8.09,0.2086500000000004,2,G3,488.7710000000001,6.530300000000003,105.7709,33.0,3.0,2.0,12.0,4.0,172.0,3.0,0.0,0.0,3.0,67.43,186.47321031606447,1.6833988950565026,1212.8572448093828,1,7742,training
-C-1066,flupyrsulfuron-methyl,"InChI=1S/C15H14F3N5O7S/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H2,20,21,22,23,25)",DTVOKYWXACGVGO-UHFFFAOYSA-N,COC(=O)C1=CC=C(N=C1[S](=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC)C(F)(F)F,-3.89,0.0,1,G1,465.36600000000016,1.2046,95.05470000000004,31.0,10.0,2.0,16.0,6.0,168.0,2.0,0.0,0.0,2.0,158.7,172.35788031179823,2.38847280663076,1086.413252518024,1,7742,training
-C-1069,coronene,InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H,VPUGDVKSAQVFFS-UHFFFAOYSA-N,C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7,-8.83,0.25075,2,G3,300.36,6.919200000000003,105.03600000000004,24.0,0.0,0.0,0.0,0.0,108.0,7.0,0.0,0.0,7.0,0.0,137.45846495031495,2.1132609847421806,1140.946634757434,1,7742,training
-C-1070,"N-[2-[(2-Bromo-4,6-dinitrophenyl)azo]-5-[(2-cyanoethyl)-2-propenylamino]-4-methoxyphenyl]acetamide","InChI=1S/C21H20BrN7O6/c1-4-7-27(8-5-6-23)18-11-16(24-13(2)30)17(12-20(18)35-3)25-26-21-15(22)9-14(28(31)32)10-19(21)29(33)34/h4,9-12H,1,5,7-8H2,2-3H3,(H,24,30)",WUAQCCUTLFMZFP-UHFFFAOYSA-N,COC1=C(C=C(NC(C)=O)C(=C1)N=NC2=C(Br)C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)N(CCC#N)CC=C,-8.9,0.0,1,G1,546.3380000000002,5.553980000000005,131.5645,35.0,10.0,1.0,14.0,11.0,182.0,2.0,0.0,0.0,2.0,176.36,207.6809930829071,2.6674261929815826,1241.644705096995,1,7742,training
-C-1074,malononitrile;  dicyanomethane,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,CUONGYYJJVDODC-UHFFFAOYSA-N,N#CCC#N,0.25,0.02695,2,G3,66.063,0.42366,15.843,5.0,2.0,0.0,2.0,0.0,24.0,0.0,0.0,0.0,0.0,47.58,30.254294619560195,2.857271683437132,70.04663563528787,1,7742,training
-C-1083,methylsulfonylmethane; dimethylsulfone,"InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3",HHVIBTZHLRERCL-UHFFFAOYSA-N,C[S](C)(=O)=O,0.2,0.0,1,G1,94.135,-0.3391999999999999,20.767799999999998,5.0,2.0,0.0,3.0,0.0,32.0,0.0,0.0,0.0,0.0,34.14,31.72959152401275,4.062942298971397,90.81635834269238,1,7742,training
-C-1093,4-fluorophenol,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",RHMPLDJJXGPMEX-UHFFFAOYSA-N,OC1=CC=C(F)C=C1,-0.21,0.0,1,G1,112.103,1.5313,28.064799999999995,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,20.23,46.39117227461921,3.0324555320336755,147.38833891467198,1,7742,training
-C-1096,"1,4-benzoquinone;  quinone",InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,AZQWKYJCGOJGHM-UHFFFAOYSA-N,O=C1C=CC(=O)C=C1,-0.89,0.1832467977588937,3,G5,108.096,0.2505999999999999,28.29399999999999,8.0,2.0,0.0,2.0,0.0,40.0,0.0,0.0,1.0,1.0,34.14,46.50196858200238,2.8264765530384865,148.70521621571413,1,7742,training
-C-1102,carbromal;  adalin,"InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)",OPNPQXLQERQBBV-UHFFFAOYSA-N,CCC(Br)(CC)C(=O)NC(N)=O,-2.68,0.0862499999999999,2,G3,237.097,1.1349999999999998,49.96610000000002,12.0,2.0,2.0,5.0,3.0,70.0,0.0,0.0,0.0,0.0,72.19,80.00924840055885,4.318367796433647,189.84539731095865,1,7742,training
-C-1103,3-chlorophenol,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",HORNXRXVQWOLPJ-UHFFFAOYSA-N,OC1=CC(=CC=C1)Cl,-0.71,0.0079499999999999,2,G3,128.558,2.0456,33.1168,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,20.23,52.52890309857465,3.077660437970554,168.38833891467198,1,7742,training
-C-1105,"methyl  2,2-diethylmalonurate","InChI=1S/C9H16N2O4/c1-4-9(5-2,7(13)15-3)6(12)11-8(10)14/h4-5H2,1-3H3,(H3,10,11,12,14)",XHBHEPKDMPOVAT-UHFFFAOYSA-N,CCC(CC)(C(=O)NC(N)=O)C(=O)OC,-1.96,0.0,1,G1,216.23699999999997,0.1607000000000001,52.75710000000002,15.0,4.0,2.0,6.0,4.0,86.0,0.0,0.0,0.0,0.0,98.49,88.14665235326135,5.001716279282679,271.2859095563728,1,7742,training
-C-1108,"ethyl  2,2-diethylmalonurate","InChI=1S/C10H18N2O4/c1-4-10(5-2,8(14)16-6-3)7(13)12-9(11)15/h4-6H2,1-3H3,(H3,11,12,13,15)",KIOURYUVFMVQEI-UHFFFAOYSA-N,CCOC(=O)C(CC)(CC)C(=O)NC(N)=O,-2.08,0.0,1,G1,230.264,0.5508000000000004,57.37410000000003,16.0,4.0,2.0,6.0,5.0,92.0,0.0,0.0,0.0,0.0,98.49,94.51159446765796,5.000077530121062,284.5436167685256,1,7742,training
-C-1112,4-ethoxyphenol,"InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3",LKVFCSWBKOVHAH-UHFFFAOYSA-N,CCOC1=CC=C(O)C=C1,-1.29,0.0,1,G1,138.16599999999997,1.7908999999999995,39.27580000000001,10.0,2.0,1.0,2.0,2.0,54.0,1.0,0.0,0.0,1.0,29.46,60.06906632999306,2.693803452362809,190.9174941941729,1,7742,training
-C-1114,"isopropyl  2,2-diethylmalonurate","InChI=1S/C11H20N2O4/c1-5-11(6-2,8(14)13-10(12)16)9(15)17-7(3)4/h7H,5-6H2,1-4H3,(H3,12,13,14,16)",DGTCYQZOIKAZMK-UHFFFAOYSA-N,CCC(CC)(C(=O)NC(N)=O)C(=O)OC(C)C,-2.77,0.0,1,G1,244.29099999999997,0.9392999999999998,61.96910000000003,17.0,4.0,2.0,6.0,5.0,98.0,0.0,0.0,0.0,0.0,98.49,100.87653658205456,5.069616226100596,308.5932917402318,1,7742,training
-C-1116,"methoxymethyl  2,2-diethylmalonurate","InChI=1S/C10H18N2O5/c1-4-10(5-2,7(13)12-9(11)15)8(14)17-6-16-3/h4-6H2,1-3H3,(H3,11,12,13,15)",UQAMZYUCRWJDDJ-UHFFFAOYSA-N,CCC(CC)(C(=O)NC(N)=O)C(=O)OCOC,-2.17,0.0,1,G1,246.26299999999992,0.1348000000000001,58.70910000000003,17.0,5.0,2.0,7.0,6.0,98.0,0.0,0.0,0.0,0.0,107.72,99.62513969716484,4.933784495489116,299.07138261445647,1,7742,training
-C-1117,thiobenzamide,"InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",QIOZLISABUUKJY-UHFFFAOYSA-N,NC(=S)C1=CC=CC=C1,-1.92,0.0,1,G1,137.20699999999997,1.3208000000000002,42.329400000000014,9.0,1.0,1.0,2.0,1.0,46.0,1.0,0.0,0.0,1.0,26.02,59.49501617811116,2.981454614041131,205.415952604261,1,7742,training
-C-1119,lomustine,"InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)",GQYIWUVLTXOXAJ-UHFFFAOYSA-N,ClCCN(N=O)C(=O)NC1CCCCC1,-3.37,0.0,1,G1,233.699,2.250900000000001,58.62570000000003,15.0,3.0,1.0,6.0,4.0,86.0,0.0,1.0,1.0,1.0,61.77,94.0923089746755,2.341813687064413,219.4029963976061,1,7742,training
-C-1124,"methyl  2,2-diallylmalonurate","InChI=1S/C11H16N2O4/c1-4-6-11(7-5-2,9(15)17-3)8(14)13-10(12)16/h4-5H,1-2,6-7H2,3H3,(H3,12,13,14,16)",KXJAQUIZSZBSID-UHFFFAOYSA-N,COC(=O)C(CC=C)(CC=C)C(=O)NC(N)=O,-2.17,0.0,1,G1,240.259,0.4928999999999998,61.803100000000015,17.0,4.0,2.0,6.0,6.0,94.0,0.0,0.0,0.0,0.0,98.49,99.49733051768608,5.346083555867068,339.3805937012686,1,7742,training
-C-1129,"4-chloro-3,5-dimethylphenol;  4-chloro-3,5-xylenol","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",OSDLLIBGSJNGJE-UHFFFAOYSA-N,CC1=C(Cl)C(=CC(=C1)O)C,-2.67,0.1943541651416917,4,G5,156.612,2.662440000000001,42.59080000000002,10.0,1.0,1.0,2.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,65.25878732736787,3.310532874722407,232.4296583765569,1,7742,training
-C-1130,n-(hydroxymethyl)benzamide,"InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)",UOUBPDZUBVJZOQ-UHFFFAOYSA-N,OCNC(=O)C1=CC=CC=C1,-0.52,0.0,1,G1,151.165,0.3662000000000001,40.99400000000002,11.0,2.0,2.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,49.33,64.66690538413799,2.6930079504145,233.10719092921437,1,7742,training
-C-1133,"dimetridazole;  1,2-dimethyl-5-nitroimidazole","InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3",IBXPYPUJPLLOIN-UHFFFAOYSA-N,C[N]1C(=NC=C1[N+]([O-])=O)C,-1.16,0.0,1,G1,141.13,0.6367199999999997,34.5994,10.0,4.0,0.0,5.0,1.0,54.0,1.0,0.0,0.0,1.0,60.96,57.45304295934612,3.173792319614476,265.8568215166631,1,7742,training
-C-1134,4-ethylbenzoic  acid,"InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)",ZQVKTHRQIXSMGY-UHFFFAOYSA-N,CCC1=CC=C(C=C1)C(O)=O,-2.52,0.0,1,G1,150.17699999999996,1.9472,42.77930000000002,11.0,1.0,1.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,37.3,65.48198531492656,2.9138015626758045,248.77017257091032,1,7742,training
-C-1137,4-methoxybenzamide,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",GUCPYIYFQVTFSI-UHFFFAOYSA-N,COC1=CC=C(C=C1)C(N)=O,-1.72,0.0,1,G1,151.16499999999996,0.7941,41.51190000000001,11.0,2.0,1.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,52.32,64.77624537485353,2.9138015626758045,253.2994975838911,1,7742,training
-C-1139,3-methoxybenzamide,"InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)",VKPLPDIMEREJJF-UHFFFAOYSA-N,COC1=CC=CC(=C1)C(N)=O,-1.72,0.0,1,G1,151.16499999999996,0.7941,41.51190000000001,11.0,2.0,1.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,52.32,64.77624537485353,3.0058892189147386,270.54949758389114,1,7742,training
-C-1144,"1,3-bis(pivaloyloxymethyl)-5-fluorouracil","InChI=1S/C16H23FN2O6/c1-15(2,3)12(21)24-8-18-7-10(17)11(20)19(14(18)23)9-25-13(22)16(4,5)6/h7H,8-9H2,1-6H3",WCEZGNZVJAKFRE-UHFFFAOYSA-N,CC(C)(C)C(=O)OCN1C=C(F)C(=O)N(COC(=O)C(C)(C)C)C1=O,-3.9,0.0,1,G1,358.36600000000016,1.2426999999999997,86.01400000000004,25.0,8.0,0.0,9.0,4.0,140.0,1.0,0.0,0.0,1.0,96.6,143.708661689455,3.063005285275386,779.7756209504377,1,7742,training
-C-1146,n-(dimethylaminomethyl)benzamide,"InChI=1S/C10H14N2O/c1-12(2)8-11-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,11,13)",VEROGXNNWXHGRF-UHFFFAOYSA-N,CN(C)CNC(=O)C1=CC=CC=C1,0.42,0.0,1,G1,178.235,0.9354999999999996,52.46220000000003,13.0,2.0,1.0,3.0,3.0,70.0,1.0,0.0,0.0,1.0,32.34,78.36238953093859,2.497784440161192,269.5130516555259,1,7742,training
-C-1148,4-iodophenol,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",VSMDINRNYYEDRN-UHFFFAOYSA-N,OC1=CC=C(I)C=C1,-1.71,0.0,1,G1,220.009,1.9968,40.82380000000001,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,20.23,61.48747499273661,3.0324555320336755,147.38833891467198,1,7742,training
-C-1155,4-butylbenzoic acid,"InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)",JFKUBRAOUZEZSL-UHFFFAOYSA-N,CCCCC1=CC=C(C=C1)C(O)=O,-3.08,0.0,1,G1,178.23099999999997,2.7274000000000003,52.01330000000003,13.0,1.0,1.0,2.0,4.0,70.0,1.0,0.0,0.0,1.0,37.3,78.21186954371979,2.6404813389186934,274.64668245876646,1,7742,training
-C-1156,"1,3-bis(acetoxymethyl)-5-fluorouracil","InChI=1S/C10H11FN2O6/c1-6(14)18-4-12-3-8(11)9(16)13(10(12)17)5-19-7(2)15/h3H,4-5H2,1-2H3",CCBUAQOJPDCNAJ-UHFFFAOYSA-N,CC(=O)OCN1C=C(F)C(=O)N(COC(C)=O)C1=O,-1.81,0.0,1,G1,274.204,-0.8097000000000008,58.45200000000001,19.0,8.0,0.0,9.0,4.0,104.0,1.0,0.0,0.0,1.0,96.6,105.51900900307535,3.146198572818335,617.4263841673181,1,7742,training
-C-1159,ipronidazole,"InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3",NTAFJUSDNOSFFY-UHFFFAOYSA-N,CC(C)C1=NC=C([N]1C)[N+]([O-])=O,-1.26,0.0,1,G1,169.18399999999997,1.4517,43.95140000000002,12.0,4.0,0.0,5.0,2.0,66.0,1.0,0.0,0.0,1.0,60.96,70.18292718813933,3.1291797718477805,303.6001748617566,1,7742,training
-C-1160,"xylylcarb;  3,4-xylyl methylcarbamate;  3,4-dimethylphenyl methylcarbamate","InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)",WCJYTPVNMWIZCG-UHFFFAOYSA-N,CNC(=O)OC1=CC(=C(C)C=C1)C,-2.49,0.1753,2,G3,179.219,2.02164,50.999700000000026,13.0,2.0,1.0,3.0,1.0,70.0,1.0,0.0,0.0,1.0,38.33,77.71610109024206,2.793568433647237,320.7008263350793,1,7742,training
-C-1163,secnidazole,"InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3",KPQZUUQMTUIKBP-UHFFFAOYSA-N,CC(O)C[N]1C(=NC=C1[N+]([O-])=O)C,-0.74,0.0,1,G1,185.183,0.4805199999999999,45.29920000000003,13.0,5.0,1.0,6.0,3.0,72.0,1.0,0.0,0.0,1.0,81.19,74.97716094033534,3.013268332720571,318.78271070124214,1,7742,training
-C-1174,3-methylisoquinoline,"InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3",FVVXWRGARUACNW-UHFFFAOYSA-N,CC1=CC2=C(C=CC=C2)C=N1,-2.19,0.0,1,G1,143.189,2.54322,46.480000000000025,11.0,1.0,0.0,1.0,0.0,54.0,2.0,0.0,0.0,2.0,12.89,65.69765774657529,2.8289012156206965,379.2844903986785,1,7742,training
-C-1179,fenobucarb,"InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)",DIRFUJHNVNOBMY-UHFFFAOYSA-N,CCC(C)C1=C(OC(=O)NC)C=CC=C1,-2.53,0.0164999999999999,2,G3,207.273,2.918300000000001,60.23170000000004,15.0,2.0,1.0,3.0,3.0,82.0,1.0,0.0,0.0,1.0,38.33,90.44598531903532,2.905749557549536,336.1489335759842,1,7742,training
-C-1183,"methoxycarbonylmethyl  2,2-diethylmalonurate","InChI=1S/C11H18N2O6/c1-4-11(5-2,8(15)13-10(12)17)9(16)19-6-7(14)18-3/h4-6H2,1-3H3,(H3,12,13,15,17)",BZOKLJVQXZIUTK-UHFFFAOYSA-N,CCC(CC)(C(=O)NC(N)=O)C(=O)OCC(=O)OC,-2.01,0.0,1,G1,274.273,-0.2960999999999985,63.716100000000026,19.0,6.0,2.0,8.0,6.0,108.0,0.0,0.0,0.0,0.0,124.79,110.15160391160522,4.9555890849376985,375.3817000499374,1,7742,training
-C-1184,benzadox;  2-(benzoylaminooxy)acetic  acid;  n-benzoyl-o-(carboxymethyl)hydroxylamine,"InChI=1S/C9H9NO4/c11-8(12)6-14-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",WDRGQGLIUAMOOC-UHFFFAOYSA-N,OC(=O)CONC(=O)C1=CC=CC=C1,-0.95,0.0,1,G1,195.17400000000004,0.4325999999999995,47.496000000000016,14.0,3.0,2.0,5.0,4.0,74.0,1.0,0.0,0.0,1.0,75.63,80.26095332756324,2.3993417942255078,322.8436560484995,1,7742,training
-C-1186,4-hydroxy-3-methoxycinnamic.acid;  ferulic.acid,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",KSEBMYQBYZTDHS-HWKANZROSA-N,COC1=C(O)C=CC(=C1)\C=C\C(O)=O,-3.05,0.0,1,G1,194.186,1.4986,51.328600000000016,14.0,3.0,2.0,4.0,3.0,74.0,1.0,0.0,0.0,1.0,66.75999999999999,81.06510337884183,2.948507336572909,368.38478965282144,1,7742,training
-C-1187,6-mercaptopurine;  6-purinethione,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",GLVAUDGFNGKCSF-UHFFFAOYSA-N,S=C1NC=NC2=C1N=C[NH]2,-2.95,1.3016,2,G2,152.18200000000002,1.0154899999999998,39.0734,10.0,3.0,2.0,5.0,0.0,50.0,2.0,0.0,0.0,2.0,57.36,61.33995226229089,3.0929120500200677,400.9401973912069,1,7742,training
-C-1189,1-(n-methyl)carbamoyl-5-fluorouracil,"InChI=1S/C6H6FN3O3/c1-8-5(12)10-2-3(7)4(11)9-6(10)13/h2H,1H3,(H,8,12)(H,9,11,13)",CDACFMJJRHUMNA-UHFFFAOYSA-N,CNC(=O)N1C=C(F)C(=O)NC1=O,-2.28,0.0999000000000001,2,G3,187.13,-1.1368,41.1344,13.0,4.0,2.0,7.0,0.0,70.0,1.0,0.0,0.0,1.0,83.96000000000001,71.0105186834441,3.405927556291114,447.17307819084994,1,7742,training
-C-1190,3-propionyl-5-fluorouracil;  3-propanoyl-5-fluorouracil,"InChI=1S/C7H7FN2O3/c1-2-5(11)10-6(12)4(8)3-9-7(10)13/h3H,2H2,1H3,(H,9,13)",NALBVYNGIWXLJJ-UHFFFAOYSA-N,CCC(=O)N1C(=O)NC=C(F)C1=O,-0.7,0.0,1,G1,186.142,-0.2740999999999999,42.19820000000001,13.0,4.0,1.0,6.0,1.0,70.0,1.0,0.0,0.0,1.0,71.93,71.82559861423266,3.524401651181872,445.7862562429372,1,7742,training
-C-1197,methyl  5-fluorouracil-1-carboxylate,"InChI=1S/C6H5FN2O4/c1-13-6(12)9-2-3(7)4(10)8-5(9)11/h2H,1H3,(H,8,10,11)",VYTPEAPPYZRJCZ-UHFFFAOYSA-N,COC(=O)N1C=C(F)C(=O)NC1=O,-0.91,0.0,1,G1,188.114,-0.7098,39.0837,13.0,5.0,1.0,7.0,0.0,70.0,1.0,0.0,0.0,1.0,81.16,70.57420172934295,3.405927556291114,446.6828531951769,1,7742,training
-C-1199,1-acetoxymethyl-5-fluorouracil,"InChI=1S/C7H7FN2O4/c1-4(11)14-3-10-2-5(8)6(12)9-7(10)13/h2H,3H2,1H3,(H,9,12,13)",RQIJPDNDFZUCEI-UHFFFAOYSA-N,CC(=O)OCN1C=C(F)C(=O)NC1=O,-0.67,0.0,1,G1,202.141,-0.8037000000000001,43.0467,14.0,5.0,1.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,81.16,76.93914384373956,2.9867271772887767,461.4929785806573,1,7742,training
-C-1201,methyl acetylsalicylate;  2-acetoxybenzoic acid methyl ester,"InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3",ONWPLBKWMAUFGZ-UHFFFAOYSA-N,COC(=O)C1=CC=CC=C1OC(C)=O,-1.84,0.0,1,G1,194.18599999999995,1.3985,49.09050000000003,14.0,4.0,0.0,4.0,2.0,74.0,1.0,0.0,0.0,1.0,52.6,81.44130623618469,3.023672693221152,356.89456038916694,1,7742,training
-C-1203,"xanthine;  purine-2,6-dione;  2,6(1h,3h)-purinedione","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",LRFVTYWOQMYALW-UHFFFAOYSA-N,O=C1NC(=O)C2=C([NH]C=N2)N1,-3.87,0.0,1,G1,152.113,-1.0605000000000002,37.3351,11.0,3.0,3.0,6.0,0.0,56.0,2.0,0.0,0.0,2.0,94.4,59.30421621517355,3.1460114722514017,490.6419937097255,1,7742,training
-C-1204,3-acetoxymethyl-5-fluorouracil,"InChI=1S/C7H7FN2O4/c1-4(11)14-3-10-6(12)5(8)2-9-7(10)13/h2H,3H2,1H3,(H,9,13)",DUAAVZPXVWYBII-UHFFFAOYSA-N,CC(=O)OCN1C(=O)NC=C(F)C1=O,-1.2,0.0,1,G1,202.141,-0.8037000000000003,43.04670000000001,14.0,5.0,1.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,81.16,76.93914384373956,3.076079035016469,461.4929785806573,1,7742,training
-C-1205,"terbutylazine;  2-tert-butylamino-4-chloro-6-ethylamino-1,3,5-triazine","InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,-4.43,0.0,1,G1,229.715,2.1672,62.376400000000025,15.0,5.0,2.0,6.0,3.0,84.0,1.0,0.0,0.0,1.0,62.73,94.68299034281392,2.884038547330767,333.7648555907301,1,7742,training
-C-1208,"simetryne; 2-methylthio-4,6-di(ethylamino)-1,3,5-triazine","InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)",MGLWZSOBALDPEK-UHFFFAOYSA-N,CCNC1=NC(=NC(=N1)NCC)SC,-2.73,0.0270999999999999,2,G3,213.31,1.4570999999999998,59.93540000000002,14.0,6.0,2.0,6.0,5.0,78.0,1.0,0.0,0.0,1.0,62.73,88.13789202690087,2.8800387311360462,266.8101696986081,1,7742,training
-C-1211,"2,2-bis(ethylsulfonyl)butane;  trional","InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3",LKACJLUUJRMGFK-UHFFFAOYSA-N,CCC(C)([S](=O)(=O)CC)[S](=O)(=O)CC,-1.91,0.1124999999999999,2,G3,242.36199999999997,0.9820000000000002,57.61760000000004,14.0,4.0,0.0,6.0,5.0,86.0,0.0,0.0,0.0,0.0,68.28,86.54464259217897,5.676923802661472,343.56434198006184,1,7742,training
-C-1214,1-ethylcarbamoyl-5-fluorouracil;  1-ethylaminocarbonyl-5-fluorouracil,"InChI=1S/C7H8FN3O3/c1-2-9-6(13)11-3-4(8)5(12)10-7(11)14/h3H,2H2,1H3,(H,9,13)(H,10,12,14)",HQNJZCSCNOSIGA-UHFFFAOYSA-N,CCNC(=O)N1C=C(F)C(=O)NC1=O,-2.13,0.0,1,G1,201.157,-0.7466999999999999,45.7514,14.0,4.0,2.0,7.0,1.0,76.0,1.0,0.0,0.0,1.0,83.96000000000001,77.37546079784072,3.228807975098459,461.9832035763304,1,7742,training
-C-1217,3-ethoxycarboxymethyl-5-fluorouracil;  3-(ethoxycarbonyloxymethyl)-5-fluorouracil,"InChI=1S/C8H9FN2O5/c1-2-15-8(14)16-4-11-6(12)5(9)3-10-7(11)13/h3H,2,4H2,1H3,(H,10,13)",PYIAFNMJTZYTJR-UHFFFAOYSA-N,CCOC(=O)OCN1C(=O)NC=C(F)C1=O,-1.46,0.0,1,G1,232.167,-0.1936999999999999,49.3877,16.0,6.0,1.0,8.0,3.0,88.0,1.0,0.0,0.0,1.0,90.39,88.41763118764304,2.8218460616361525,491.9374165694784,1,7742,training
-C-1219,oxprenolol,"InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3",CEMAWMOMDPGJMB-UHFFFAOYSA-N,CC(C)NCC(O)COC1=C(OCC=C)C=CC=C1,-0.32,0.0,1,G1,265.35299999999995,1.9891,76.77450000000005,19.0,4.0,2.0,4.0,9.0,106.0,1.0,0.0,0.0,1.0,50.72,114.5974655117,2.449000812238064,379.4083655141889,1,7742,training
-C-1222,"prometon;  2,4-bis(isopropylamino)-6-methoxy-1,3,5-triazine","InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",ISEUFVQQFVOBCY-UHFFFAOYSA-N,COC1=NC(=NC(=N1)NC(C)C)NC(C)C,-2.56,0.04115,2,G3,225.296,1.5208,63.89640000000004,16.0,6.0,2.0,6.0,5.0,90.0,1.0,0.0,0.0,1.0,71.96000000000001,95.8582114598357,2.9110115648127404,311.73131572503644,1,7742,training
-C-1223,1-ethoxycarbonyl-5-fluorouracil,"InChI=1S/C7H7FN2O4/c1-2-14-7(13)10-3-4(8)5(11)9-6(10)12/h3H,2H2,1H3,(H,9,11,12)",XRHUFADXPHBXFZ-UHFFFAOYSA-N,CCOC(=O)N1C=C(F)C(=O)NC1=O,-1.47,0.0,1,G1,202.141,-0.3197,43.700700000000005,14.0,5.0,1.0,7.0,1.0,76.0,1.0,0.0,0.0,1.0,81.16,76.93914384373956,3.228807975098459,461.4929785806573,1,7742,training
-C-1225,1-dimethylcarbamoyl-5-fluorouracil;  1-dimethylaminocarbonyl-5-fluorouracil,"InChI=1S/C7H8FN3O3/c1-10(2)7(14)11-3-4(8)5(12)9-6(11)13/h3H,1-2H3,(H,9,12,13)",WMGRASJOZJGTSP-UHFFFAOYSA-N,CN(C)C(=O)N1C=C(F)C(=O)NC1=O,-1.53,0.0,1,G1,201.157,-0.7946,45.761700000000005,14.0,4.0,1.0,7.0,0.0,76.0,1.0,0.0,0.0,1.0,75.17,77.58543228443605,3.374017172869136,473.8037433561527,1,7742,training
-C-1229,1-propanoyloxymethyl-5-fluorouracil,"InChI=1S/C8H9FN2O4/c1-2-6(12)15-4-11-3-5(9)7(13)10-8(11)14/h3H,2,4H2,1H3,(H,10,13,14)",ZAAKYBGGELSVCK-UHFFFAOYSA-N,CCC(=O)OCN1C=C(F)C(=O)NC1=O,-0.81,0.0,1,G1,216.168,-0.4135999999999999,47.663700000000006,15.0,5.0,1.0,7.0,3.0,82.0,1.0,0.0,0.0,1.0,81.16,83.30408595813616,2.8696573834703494,476.2653928402042,1,7742,training
-C-1230,3-ethoxycarbonyl-5-fluorouracil,"InChI=1S/C7H7FN2O4/c1-2-14-7(13)10-5(11)4(8)3-9-6(10)12/h3H,2H2,1H3,(H,9,12)",GNAMZNCNEUATEE-UHFFFAOYSA-N,CCOC(=O)N1C(=O)NC=C(F)C1=O,-0.45,0.0,1,G1,202.141,-0.3196999999999998,43.700700000000005,14.0,5.0,1.0,7.0,1.0,76.0,1.0,0.0,0.0,1.0,81.16,76.93914384373956,3.334721047163084,461.4929785806573,1,7742,training
-C-1233,"1-(2,2-dimethylpropanoyloxymethyl)-5-fluorouracil;  1-pivaloyloxymethyl-5-fluorouracil","InChI=1S/C10H13FN2O4/c1-10(2,3)8(15)17-5-13-4-6(11)7(14)12-9(13)16/h4H,5H2,1-3H3,(H,12,14,16)",SYAUFWSKTQBAJI-UHFFFAOYSA-N,CC(C)(C)C(=O)OCN1C=C(F)C(=O)NC1=O,-2.03,0.0,1,G1,244.222,0.2224999999999999,56.827700000000014,17.0,5.0,1.0,7.0,2.0,94.0,1.0,0.0,0.0,1.0,81.16,96.03397018692938,2.845150356085503,538.4624839330737,1,7742,training
-C-1237,5-fluorouracil-1-methyl  butyrate;  1-butanoyloxymethyl-5-fluorouracil,"InChI=1S/C9H11FN2O4/c1-2-3-7(13)16-5-12-4-6(10)8(14)11-9(12)15/h4H,2-3,5H2,1H3,(H,11,14,15)",HNKFVQSWWYMANO-UHFFFAOYSA-N,CCCC(=O)OCN1C=C(F)C(=O)NC1=O,-1.31,0.0,1,G1,230.195,-0.0235,52.28070000000001,16.0,5.0,1.0,7.0,4.0,88.0,1.0,0.0,0.0,1.0,81.16,89.66902807253277,2.7508215919021377,491.0177320309344,1,7742,training
-C-1238,n-(benzoyloxyacetyl)pyrrolidine,"InChI=1S/C13H15NO3/c15-12(14-8-4-5-9-14)10-17-13(16)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2",GILNGPKTMRSQDW-UHFFFAOYSA-N,O=C(COC(=O)C1=CC=CC=C1)N2CCCC2,-1.57,0.0,1,G1,233.26699999999997,1.4658,62.53850000000004,17.0,3.0,0.0,4.0,3.0,90.0,1.0,1.0,1.0,2.0,46.61000000000001,100.17658986654178,1.81763939602473,396.3854187601072,1,7742,training
-C-1239,penbutolol,"InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3",KQXKVJAGOJTNJS-UHFFFAOYSA-N,CC(C)(C)NCC(O)COC1=C(C=CC=C1)C2CCCC2,-1.84,0.0,1,G1,291.4350000000001,3.472000000000002,86.90850000000005,21.0,3.0,2.0,3.0,6.0,118.0,1.0,1.0,1.0,2.0,41.49,128.26251850403798,1.8766515218979216,433.08962111922807,1,7742,training
-C-1241,"(n,n-dimethyl)carbamoylmethyl  salicylate; 2-(2-hydroxybenzoyloxy)-n,n-dimethylacetamide","InChI=1S/C11H13NO4/c1-12(2)10(14)7-16-11(15)8-5-3-4-6-9(8)13/h3-6,13H,7H2,1-2H3",SWLDDKZEHUBBOY-UHFFFAOYSA-N,CN(C)C(=O)COC(=O)C1=C(O)C=CC=C1,-1.71,0.0,1,G1,223.228,0.6372,57.08330000000004,16.0,4.0,1.0,5.0,3.0,86.0,1.0,0.0,0.0,1.0,66.84,93.2467705434738,2.604568456883212,400.7259654533224,1,7742,training
-C-1245,butyl  5-fluorouracil-1-carboxylate;  1-butoxycarbonyl-5-fluorouracil,"InChI=1S/C9H11FN2O4/c1-2-3-4-16-9(15)12-5-6(10)7(13)11-8(12)14/h5H,2-4H2,1H3,(H,11,13,14)",ZVRNEWNIEVRTIK-UHFFFAOYSA-N,CCCCOC(=O)N1C=C(F)C(=O)NC1=O,-1.59,0.0,1,G1,230.195,0.4604999999999998,52.934700000000014,16.0,5.0,1.0,7.0,3.0,88.0,1.0,0.0,0.0,1.0,81.16,89.66902807253277,2.87782601403682,491.0177320309344,1,7742,training
-C-1246,"dimethachlor;  2-chloro-n-(2,6-dimethylphenyl)-n-(2-methoxyethyl)acetamide","InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3",SCCDDNKJYDZXMM-UHFFFAOYSA-N,COCCN(C(=O)CCl)C1=C(C)C=CC=C1C,-2.09,0.0219499999999999,2,G3,255.745,2.5216400000000005,70.86500000000004,17.0,2.0,0.0,4.0,5.0,94.0,1.0,0.0,0.0,1.0,29.54,107.32416514690892,3.073310171652267,372.7558941318807,1,7742,training
-C-1248,isobutyl  5-fluorouracil-1-carboxylate;  1-isobutoxycarbonyl-5-fluorouracil,"InChI=1S/C9H11FN2O4/c1-5(2)4-16-9(15)12-3-6(10)7(13)11-8(12)14/h3,5H,4H2,1-2H3,(H,11,13,14)",DXDPKLIQOAVOAM-UHFFFAOYSA-N,CC(C)COC(=O)N1C=C(F)C(=O)NC1=O,-1.89,0.0,1,G1,230.195,0.3164,52.86470000000001,16.0,5.0,1.0,7.0,2.0,88.0,1.0,0.0,0.0,1.0,81.16,89.66902807253277,2.963654833350096,502.9658288274386,1,7742,training
-C-1249,"2-benzoyloxy-(n-ethyl,n-2-hydroxyethyl)acetamide;  n-ethyl-n-(2-hydroxyethyl)-2-(benzoyloxy)acetamide","InChI=1S/C13H17NO4/c1-2-14(8-9-15)12(16)10-18-13(17)11-6-4-3-5-7-11/h3-7,15H,2,8-10H2,1H3",IIZIPXWXNPFUOU-UHFFFAOYSA-N,CCN(CCO)C(=O)COC(=O)C1=CC=CC=C1,-1.37,0.0,1,G1,251.282,0.684199999999999,66.06430000000005,18.0,4.0,1.0,5.0,6.0,98.0,1.0,0.0,0.0,1.0,66.84,105.97665477226704,2.4515186282649086,391.2375344506235,1,7742,training
-C-1250,1-(2-chloroethoxycarbonyl)-5-fluorouracil,"InChI=1S/C7H6ClFN2O4/c8-1-2-15-7(14)11-3-4(9)5(12)10-6(11)13/h3H,1-2H2,(H,10,12,13)",IBSNJPJRDXEITQ-UHFFFAOYSA-N,FC1=CN(C(=O)NC1=O)C(=O)OCCCl,-1.91,0.0,1,G1,236.586,-0.1008,48.7467,15.0,5.0,1.0,8.0,2.0,82.0,1.0,0.0,0.0,1.0,81.16000000000001,87.24241007062122,3.047171356394799,480.6139083858009,1,7742,training
-C-1261,chlorambucil,"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)",JCKYGMPEJWAADB-UHFFFAOYSA-N,OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl,-3.4,0.0,1,G1,304.217,3.377900000000002,80.66880000000005,19.0,2.0,1.0,5.0,9.0,106.0,1.0,0.0,0.0,1.0,40.54,123.67306201087634,2.5541826860485157,375.5372835152443,1,7742,training
-C-1263,"2-benzoyloxy-n,n-diisopropylacetamide;  n,n-diisopropyl-2-benzoyloxyacetamide","InChI=1S/C15H21NO3/c1-11(2)16(12(3)4)14(17)10-19-15(18)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3",ZWUAUTPCFIIFAS-UHFFFAOYSA-N,CC(C)N(C(C)C)C(=O)COC(=O)C1=CC=CC=C1,-3.34,0.0,1,G1,263.337,2.4888000000000003,73.84250000000004,19.0,3.0,0.0,4.0,5.0,104.0,1.0,0.0,0.0,1.0,46.61,113.91230524886424,2.567378228723599,418.2766440924629,1,7742,training
-C-1264,"2-benzoyloxy-n,n-di(2-hydroxyethyl)acetamide;  n,n-di(2-hydroxyethyl)-2-(benzoyloxy)acetamide","InChI=1S/C13H17NO5/c15-8-6-14(7-9-16)12(17)10-19-13(18)11-4-2-1-3-5-11/h1-5,15-16H,6-10H2",UCIUVGVKELKZSD-UHFFFAOYSA-N,OCCN(CCO)C(=O)COC(=O)C1=CC=CC=C1,0.43,0.0,1,G1,267.28099999999995,-0.3434000000000003,67.47610000000005,19.0,5.0,2.0,6.0,7.0,104.0,1.0,0.0,0.0,1.0,87.07,110.77088852446305,2.463454822910587,400.7544202420062,1,7742,training
-C-1267,hexyl  5-fluorouracil-1-carboxylate;  1-hexoxycarbonyl-5-fluorouracil,"InChI=1S/C11H15FN2O4/c1-2-3-4-5-6-18-11(17)14-7-8(12)9(15)13-10(14)16/h7H,2-6H2,1H3,(H,13,15,16)",LAUBAKJLUNBTEP-UHFFFAOYSA-N,CCCCCCOC(=O)N1C=C(F)C(=O)NC1=O,-2.24,0.0,1,G1,258.249,1.2407,62.16870000000002,18.0,5.0,1.0,7.0,5.0,100.0,1.0,0.0,0.0,1.0,81.16,102.39891230132596,2.595469443421668,520.5098771392907,1,7742,training
-C-1269,"(n,n-diethyl)carbamoylmethyl  salicylate;  n,n-diethyl-2-(salicyloyloxy)acetamide","InChI=1S/C13H17NO4/c1-3-14(4-2)12(16)9-18-13(17)10-7-5-6-8-11(10)15/h5-8,15H,3-4,9H2,1-2H3",SHQRMVJGVCBCEC-UHFFFAOYSA-N,CCN(CC)C(=O)COC(=O)C1=C(O)C=CC=C1,-2.56,0.0,1,G1,251.282,1.4173999999999998,66.31730000000005,18.0,4.0,1.0,5.0,5.0,98.0,1.0,0.0,0.0,1.0,66.84,105.97665477226704,2.568780845119484,426.7543501095396,1,7742,training
-C-1273,"n1,n1,n4-trimethylsulfanilamide","InChI=1S/C9H14N2O2S/c1-10-8-4-6-9(7-5-8)14(12,13)11(2)3/h4-7,10H,1-3H3",GZPBMGVKWGJDIF-UHFFFAOYSA-N,CNC1=CC=C(C=C1)[S](=O)(=O)N(C)C,-3.08,0.0,1,G1,214.29,0.9786,56.86150000000003,14.0,3.0,1.0,5.0,3.0,78.0,1.0,0.0,0.0,1.0,49.41,84.59670120891327,3.0991995661178624,395.3250603152377,1,7742,training
-C-1275,2-benzoyloxy-n-[(tris-hydroxymethyl)methyl]acetamide,"InChI=1S/C13H17NO6/c15-7-13(8-16,9-17)14-11(18)6-20-12(19)10-4-2-1-3-5-10/h1-5,15-17H,6-9H2,(H,14,18)",MSMHOCZOEWMZOH-UHFFFAOYSA-N,OCC(CO)(CO)NC(=O)COC(=O)C1=CC=CC=C1,-1.27,0.0,1,G1,283.28,-1.3246999999999995,68.85560000000004,20.0,6.0,4.0,7.0,7.0,110.0,1.0,0.0,0.0,1.0,116.09,115.35515079006376,2.4953698117395278,435.1697574255827,1,7742,training
-C-1276,n-(2-benzoyloxyacetyl)-n-methylglycineamide,"InChI=1S/C12H14N2O4/c1-14(7-10(13)15)11(16)8-18-12(17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,13,15)",DLVAUVPZQHGFJC-UHFFFAOYSA-N,CN(CC(N)=O)C(=O)COC(=O)C1=CC=CC=C1,-0.92,0.0,1,G1,250.254,-0.2128999999999994,63.55590000000003,18.0,4.0,1.0,6.0,5.0,96.0,1.0,0.0,0.0,1.0,89.69999999999999,104.3188917027309,2.4358372724104784,444.6504493917948,1,7742,training
-C-1277,1-(n-octylcarbamoyl)-5-fluorouracil;  1-octylaminocarbonyl-5-fluorouracil,"InChI=1S/C13H20FN3O3/c1-2-3-4-5-6-7-8-15-12(19)17-9-10(14)11(18)16-13(17)20/h9H,2-8H2,1H3,(H,15,19)(H,16,18,20)",JNQHBKLRBXQHJO-UHFFFAOYSA-N,CCCCCCCCNC(=O)N1C=C(F)C(=O)NC1=O,-4.18,0.0,1,G1,285.319,1.5939,73.45340000000002,20.0,4.0,2.0,7.0,7.0,112.0,1.0,0.0,0.0,1.0,83.96000000000001,115.56511348422036,2.3846419467755675,550.5277421426046,1,7742,training
-C-1278,"n-[2-(benzoyloxy)acetyl]-2,6-dimethylpiperidine","InChI=1S/C16H21NO3/c1-12-7-6-8-13(2)17(12)15(18)11-20-16(19)14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3",WJUSVIUZCYELMK-UHFFFAOYSA-N,CC1CCCC(C)N1C(=O)COC(=O)C2=CC=CC=C2,-3.26,1.22,2,G2,275.348,2.632900000000001,76.34550000000004,20.0,3.0,0.0,4.0,3.0,108.0,1.0,1.0,1.0,2.0,46.61,119.27141620973164,1.9000745131897867,461.8701458124774,1,7742,training
-C-1280,"2-benzoyloxy-n,n-bis(2-methoxyethyl)acetamide; n,n-bis(2-methoxyethyl)-2-benzoyloxyacetamide","InChI=1S/C15H21NO5/c1-19-10-8-16(9-11-20-2)14(17)12-21-15(18)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3",LJCFRMUKLSCNKV-UHFFFAOYSA-N,COCCN(CCOC)C(=O)COC(=O)C1=CC=CC=C1,-1.57,0.0,1,G1,295.335,0.9648000000000004,77.05650000000004,21.0,5.0,0.0,6.0,9.0,116.0,1.0,0.0,0.0,1.0,65.07,124.13939570787802,2.462570755217296,426.94993424311554,1,7742,training
-C-1281,carbamoylmethyl  acetylsalicylate;  2-(2-acetoxybenzoyloxy)acetamide,"InChI=1S/C11H11NO5/c1-7(13)17-9-5-3-2-4-8(9)11(15)16-6-10(12)14/h2-5H,6H2,1H3,(H2,12,14)",KVNWJGCJKBJLRM-UHFFFAOYSA-N,CC(=O)OC1=CC=CC=C1C(=O)OCC(N)=O,-1.79,0.0,1,G1,237.21099999999996,0.2540000000000001,57.22790000000002,17.0,5.0,1.0,6.0,4.0,90.0,1.0,0.0,0.0,1.0,95.69,97.30766114763776,2.845282327965075,454.9299418941322,1,7742,training
-C-1284,2-biphenylcarboxylic  acid;  2-phenylbenzoic acid,"InChI=1S/C13H10O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,14,15)",ILYSAKHOYBPSPC-UHFFFAOYSA-N,OC(=O)C1=C(C=CC=C1)C2=CC=CC=C2,-2.73,0.0,1,G1,198.221,3.051800000000001,58.83730000000003,15.0,1.0,1.0,2.0,2.0,74.0,2.0,0.0,0.0,2.0,37.3,87.80919529219739,2.581318927530868,474.90444323266246,1,7742,training
-C-1287,ethyl n-(benzoyloxyacetyl)-n-methylglycinate; n-(benzoyloxyacetyl)-n-methylglycine ethyl ester,"InChI=1S/C14H17NO5/c1-3-19-13(17)9-15(2)12(16)10-20-14(18)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3",VPGYQOPHCDIWSQ-UHFFFAOYSA-N,CCOC(=O)CN(C)C(=O)COC(=O)C1=CC=CC=C1,-1.67,0.0,1,G1,279.292,0.8648999999999991,70.99450000000003,20.0,5.0,0.0,6.0,6.0,108.0,1.0,0.0,0.0,1.0,72.91,116.82243046401828,2.3915140285532472,471.71242393139767,1,7742,training
-C-1288,1-(acetoxymethyl)allopurinol,"InChI=1S/C8H8N4O3/c1-5(13)15-4-12-7-6(2-11-12)8(14)10-3-9-7/h2-3H,4H2,1H3,(H,9,10,14)",UIJGCCLNZYPVFJ-UHFFFAOYSA-N,CC(=O)OC[N]1N=CC2=C1N=CNC2=O,-2.56,0.0,1,G1,208.177,-0.3597999999999998,49.91470000000001,15.0,6.0,1.0,7.0,2.0,78.0,2.0,0.0,0.0,2.0,89.87,83.6910128428703,2.409435817362829,556.2572781366745,1,7742,training
-C-1290,2-carboxy-n(benzoyloxyacetyl)azetidine,"InChI=1S/C13H13NO5/c15-11(14-7-6-10(14)12(16)17)8-19-13(18)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)",JLZFEIOGWCNGPG-UHFFFAOYSA-N,OC(=O)C1CCN1C(=O)COC(=O)C2=CC=CC=C2,-2.14,0.0,1,G1,263.249,0.5288999999999999,64.47830000000003,19.0,4.0,1.0,6.0,4.0,100.0,1.0,1.0,1.0,2.0,83.91,109.13234571878158,1.843568525296219,499.01485729639376,1,7742,training
-C-1295,n-ethyl-2-[(2-acetoxy)benzoyloxy]acetamide,"InChI=1S/C13H15NO5/c1-3-14-12(16)8-18-13(17)10-6-4-5-7-11(10)19-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,16)",QZTDIROWVCZJJV-UHFFFAOYSA-N,CCNC(=O)COC(=O)C1=CC=CC=C1OC(C)=O,-1.68,0.0,1,G1,265.265,0.9047999999999998,66.71720000000003,19.0,5.0,1.0,6.0,5.0,102.0,1.0,0.0,0.0,1.0,81.69999999999999,110.24751686302632,2.7079203234618734,483.6768498598873,1,7742,training
-C-1297,ethoxycarbonylmetyl  acetylsalicylate;  2-(2-acetoxybenzoyloxy)acetic acid ethyl ester,"InChI=1S/C13H14O6/c1-3-17-12(15)8-18-13(16)10-6-4-5-7-11(10)19-9(2)14/h4-7H,3,8H2,1-2H3",HFSBGVJICLMJRK-UHFFFAOYSA-N,CCOC(=O)COC(=O)C1=CC=CC=C1OC(C)=O,-2.58,0.0,1,G1,266.249,1.3318,64.66650000000003,19.0,6.0,0.0,6.0,5.0,102.0,1.0,0.0,0.0,1.0,78.9,109.81119990892516,2.7079203234618734,479.7767153299972,1,7742,training
-C-1298,"n,n-dimethyl-2-[(2-acetoxy)benzoyloxy]acetamide","InChI=1S/C13H15NO5/c1-9(15)19-11-7-5-4-6-10(11)13(17)18-8-12(16)14(2)3/h4-7H,8H2,1-3H3",FDTMXYKUFIZEMG-UHFFFAOYSA-N,CN(C)C(=O)COC(=O)C1=CC=CC=C1OC(C)=O,-1.55,0.0,1,G1,265.265,0.8568999999999998,66.72750000000003,19.0,5.0,0.0,6.0,4.0,102.0,1.0,0.0,0.0,1.0,72.91,110.45748834962166,2.7639609424452902,495.5618729977263,1,7742,training
-C-1299,"n4-formyl-n1,n1,n4-trimethylsulfanilamide; n-[(4-dimethylsulfamoyl)phenyl]-n-methylformamide","InChI=1S/C10H14N2O3S/c1-11(2)16(14,15)10-6-4-9(5-7-10)12(3)8-13/h4-8H,1-3H3",XSDPZPWLUUGYHH-UHFFFAOYSA-N,CN(C)[S](=O)(=O)C1=CC=C(C=C1)N(C)C=O,-2.37,0.0,1,G1,242.3,0.5295000000000001,61.78180000000004,16.0,3.0,0.0,6.0,4.0,88.0,1.0,0.0,0.0,1.0,57.690000000000005,95.333136909949,3.0917871372698,465.342438601532,1,7742,training
-C-1301,o-acetyl-6-deoxyacyclovir,"InChI=1S/C10H13N5O3/c1-7(16)18-3-2-17-6-15-5-13-8-4-12-10(11)14-9(8)15/h4-5H,2-3,6H2,1H3,(H2,11,12,14)",ZGBDUUGWUHBQNX-UHFFFAOYSA-N,CC(=O)OCCOC[N]1C=NC2=C1N=C(N)N=C2,-0.97,0.0,1,G1,251.246,-0.0543000000000001,62.320400000000014,18.0,8.0,1.0,8.0,5.0,96.0,2.0,0.0,0.0,2.0,105.15,102.7443573297346,1.912895718459401,553.4367694037414,1,7742,training
-C-1303,n-(benzoyloxyacetyl)prolinamide,"InChI=1S/C14H16N2O4/c15-13(18)11-7-4-8-16(11)12(17)9-20-14(19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,15,18)",QUIKDFWIKDMXIO-UHFFFAOYSA-N,NC(=O)C1CCCN1C(=O)COC(=O)C2=CC=CC=C2,-2.27,0.61,2,G2,276.292,0.3197000000000001,70.65390000000002,20.0,4.0,1.0,6.0,4.0,106.0,1.0,1.0,1.0,2.0,89.70000000000002,116.04294477799488,1.892258776759436,515.1650054180975,1,7742,training
-C-1308,n-(benzoyloxyacetyl)proline,"InChI=1S/C14H15NO5/c16-12(15-8-4-7-11(15)13(17)18)9-20-14(19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,18)",GZXGHZDSFNQRKK-UHFFFAOYSA-N,OC(=O)C1CCCN1C(=O)COC(=O)C2=CC=CC=C2,-1.59,0.0,1,G1,277.276,0.9189999999999998,69.09530000000002,20.0,4.0,1.0,6.0,4.0,106.0,1.0,1.0,1.0,2.0,83.91,115.4972878331782,1.892258776759436,513.5553649436607,1,7742,training
-C-1309,allopurin-2-yl-methyl  butyrate;  2-(butanoyloxymethyl)allopurinol,"InChI=1S/C10H12N4O3/c1-2-3-8(15)17-6-14-4-7-9(13-14)11-5-12-10(7)16/h4-5H,2-3,6H2,1H3,(H,11,12,13,16)",BKEJTAUUSZULEO-UHFFFAOYSA-N,CCCC(=O)OC[N]1C=C2C(=O)NC=NC2=N1,-2.2,0.0,1,G1,236.231,0.4203999999999999,59.14870000000002,17.0,6.0,1.0,7.0,4.0,90.0,2.0,0.0,0.0,2.0,89.87,96.42089707166348,2.122926686639411,586.4936898575353,1,7742,training
-C-1311,allopurin-1-yl-methyl  butyrate;   1-(butanoyloxymethyl)allopurinol,"InChI=1S/C10H12N4O3/c1-2-3-8(15)17-6-14-9-7(4-13-14)10(16)12-5-11-9/h4-5H,2-3,6H2,1H3,(H,11,12,16)",IIVOEPVKDWTLJB-UHFFFAOYSA-N,CCCC(=O)OC[N]1N=CC2=C1N=CNC2=O,-2.83,0.0,1,G1,236.231,0.4203999999999999,59.14870000000001,17.0,6.0,1.0,7.0,4.0,90.0,2.0,0.0,0.0,2.0,89.87,96.42089707166348,2.171875243467939,586.4936898575353,1,7742,training
-C-1314,n-acetyl-6-deoxyacyclovir,"InChI=1S/C10H13N5O3/c1-7(17)13-10-11-4-8-9(14-10)15(5-12-8)6-18-3-2-16/h4-5,16H,2-3,6H2,1H3,(H,11,13,14,17)",LPOUIKBMWDULCN-UHFFFAOYSA-N,CC(=O)NC1=NC2=C(C=N1)N=C[N]2COCCO,-0.86,0.0,1,G1,251.24599999999995,-0.2489,62.664500000000025,18.0,7.0,2.0,8.0,5.0,96.0,2.0,0.0,0.0,2.0,102.16000000000004,102.63501733901909,2.2223467107314603,553.4367694037414,1,7742,training
-C-1316,"n1,n1,n4-trimethyl-n4-acetylsulfanilamide","InChI=1S/C11H16N2O3S/c1-9(14)13(4)10-5-7-11(8-6-10)17(15,16)12(2)3/h5-8H,1-4H3",YDHAYUGJQGJRIJ-UHFFFAOYSA-N,CN(C)[S](=O)(=O)C1=CC=C(C=C1)N(C)C(C)=O,-2.3,0.0,1,G1,256.327,0.9196000000000002,66.39880000000004,17.0,3.0,0.0,6.0,3.0,94.0,1.0,0.0,0.0,1.0,57.690000000000005,101.69807902434562,3.088324265626195,506.02301043424825,1,7742,training
-C-1318,metalaxyl;  apron   (racemate),"InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3",ZQEIXNIJLIKNTD-UHFFFAOYSA-N,COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C,-1.6,0.03905,2,G3,279.336,1.84434,76.75600000000004,20.0,4.0,0.0,5.0,5.0,110.0,1.0,0.0,0.0,1.0,55.84,119.0258504783711,3.29996676443239,478.3969225140251,1,7742,training
-C-1319,"(n,n-diethyl)carbamoylmethyl  acetylsalicylate;  n,n-diethyl-2-(2-acetoxybenzoyloxy)acetamide","InChI=1S/C15H19NO5/c1-4-16(5-2)14(18)10-20-15(19)12-8-6-7-9-13(12)21-11(3)17/h6-9H,4-5,10H2,1-3H3",HEFOCUJBDCFYAR-UHFFFAOYSA-N,CCN(CC)C(=O)COC(=O)C1=CC=CC=C1OC(C)=O,-2.11,0.0,1,G1,293.3190000000001,1.6370999999999998,75.96150000000004,21.0,5.0,0.0,6.0,6.0,114.0,1.0,0.0,0.0,1.0,72.91,123.18737257841488,2.719747440512065,522.5501913967826,1,7742,training
-C-1320,2-(pivaloyloxymethyl)allopurinol,"InChI=1S/C11H14N4O3/c1-11(2,3)10(17)18-6-15-4-7-8(14-15)12-5-13-9(7)16/h4-5H,6H2,1-3H3,(H,12,13,14,16)",WLATWLPHXIPYFO-UHFFFAOYSA-N,CC(C)(C)C(=O)OC[N]1C=C2C(=O)NC=NC2=N1,-2.17,0.0,1,G1,250.258,0.6663999999999999,63.695700000000016,18.0,6.0,1.0,7.0,2.0,96.0,2.0,0.0,0.0,2.0,89.87,102.7858391860601,2.1633774213140544,635.5111231528592,1,7742,training
-C-1322,transfluthrin,"InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3",DDVNRFNDOPPVQJ-UHFFFAOYSA-N,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC2=C(F)C(=CC(=C2F)F)F,-6.81,0.0,1,G1,371.157,4.877400000000002,76.62,23.0,2.0,0.0,8.0,4.0,126.0,1.0,1.0,1.0,2.0,26.3,139.56418935837192,2.1123615226066352,658.2947166196597,1,7742,training
-C-1323,1-(pivaloyloxymethyl)allopurinol,"InChI=1S/C11H14N4O3/c1-11(2,3)10(17)18-6-15-8-7(4-14-15)9(16)13-5-12-8/h4-5H,6H2,1-3H3,(H,12,13,16)",VNPZIVNSLRXKRF-UHFFFAOYSA-N,CC(C)(C)C(=O)OC[N]1N=CC2=C1N=CNC2=O,-2.68,0.0,1,G1,250.258,0.6663999999999999,63.695700000000016,18.0,6.0,1.0,7.0,2.0,96.0,2.0,0.0,0.0,2.0,89.87,102.7858391860601,2.2127597421270915,635.5111231528592,1,7742,training
-C-1328,"3,4,5-trichlorodiphenyl  ether",InChI=1S/C12H7Cl3O/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7H,ZQCCHNBMSHOJAT-UHFFFAOYSA-N,ClC1=C(Cl)C(=CC(=C1)OC2=CC=CC=C2)Cl,-6.77,0.0,1,G1,273.54600000000005,5.4391000000000025,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.51184123571292,2.2940240987133302,473.8671014776177,1,7742,training
-C-1330,o-acetylacyclovir,"InChI=1S/C10H13N5O4/c1-6(16)19-3-2-18-5-15-4-12-7-8(15)13-10(11)14-9(7)17/h4H,2-3,5H2,1H3,(H3,11,13,14,17)",DMHAXLGAKQREIL-UHFFFAOYSA-N,CC(=O)OCCOC[N]1C=NC2=C1N=C(N)NC2=O,-2.7,0.0,1,G1,267.245,-0.7609999999999995,65.1461,19.0,8.0,2.0,9.0,5.0,102.0,2.0,0.0,0.0,2.0,125.12,106.90587942977837,2.0138334964146094,646.8976972683525,1,7742,training
-C-1333,"n1,n1,n4-trimethyl-n4-propanoylsulfanilamide","InChI=1S/C12H18N2O3S/c1-5-12(15)14(4)10-6-8-11(9-7-10)18(16,17)13(2)3/h6-9H,5H2,1-4H3",ZCPRMRBJNJMHRJ-UHFFFAOYSA-N,CCC(=O)N(C)C1=CC=C(C=C1)[S](=O)(=O)N(C)C,-2.48,0.0,1,G1,270.354,1.3097,71.01580000000004,18.0,3.0,0.0,6.0,4.0,100.0,1.0,0.0,0.0,1.0,57.690000000000005,108.0630211387422,3.043130923186281,520.7584341088166,1,7742,training
-C-1334,"2,4,5-trichlorodiphenyl  ether",InChI=1S/C12H7Cl3O/c13-9-6-11(15)12(7-10(9)14)16-8-4-2-1-3-5-8/h1-7H,UWKZWXCTDPYXHU-UHFFFAOYSA-N,ClC1=CC(=C(OC2=CC=CC=C2)C=C1Cl)Cl,-6.58,0.0,1,G1,273.54600000000005,5.4391000000000025,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.51184123571288,2.31930599708232,497.1171014776177,1,7742,training
-C-1336,morpholin-4-ylcarbonylmethyl  acetylsalicylate; n-[2-(2-acetoxybenzoyloxy)acetyl]morpholine,"InChI=1S/C15H17NO6/c1-11(17)22-13-5-3-2-4-12(13)15(19)21-10-14(18)16-6-8-20-9-7-16/h2-5H,6-10H2,1H3",FLVLUDPFVUXEFV-UHFFFAOYSA-N,CC(=O)OC1=CC=CC=C1C(=O)OCC(=O)N2CCOCC2,-1.8,0.0,1,G1,307.3020000000001,0.6275,75.43250000000003,22.0,6.0,0.0,7.0,4.0,118.0,1.0,1.0,1.0,2.0,82.14000000000001,127.29508665439252,1.9417922042062885,564.9060291154406,1,7742,training
-C-1339,1-amino-2-naphthalenesulfonic  acid,"InChI=1S/C10H9NO3S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6H,11H2,(H,12,13,14)",ONZWNZGVZFLMNZ-UHFFFAOYSA-N,NC1=C(C=CC2=C1C=CC=C2)[S](O)(=O)=O,-2.96,0.65,2,G2,223.253,1.6687,58.17500000000001,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.8818096234329804,619.6001475530923,1,7742,training
-C-1340,fluroxypyr-meptyl;  fluroxypyr 1-methylheptyl ester,"InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)",OLZQTUCTGLHFTQ-UHFFFAOYSA-N,CCCCCCC(C)OC(=O)COC1=NC(=C(Cl)C(=C1Cl)N)F,-6.43,0.0903499999999999,2,G3,367.248,4.390600000000004,88.43540000000004,23.0,5.0,1.0,8.0,9.0,130.0,1.0,0.0,0.0,1.0,74.44,144.80104335716936,2.445635253785128,543.9435409735228,1,7742,training
-C-1342,3-benzoyl-5-fluorouracil,"InChI=1S/C11H7FN2O3/c12-8-6-13-11(17)14(10(8)16)9(15)7-4-2-1-3-5-7/h1-6H,(H,13,17)",OAPBZIITNDJWQW-UHFFFAOYSA-N,FC1=CNC(=O)N(C1=O)C(=O)C2=CC=CC=C2,-2.26,0.0,1,G1,234.186,0.3642,57.45120000000001,17.0,4.0,1.0,6.0,1.0,86.0,2.0,0.0,0.0,2.0,71.93,94.15280859150349,2.641959822611319,673.106165896976,1,7742,training
-C-1343,2-acetoxybenzoic acid dipropylcarbamoylmethyl ester,"InChI=1S/C17H23NO5/c1-4-10-18(11-5-2)16(20)12-22-17(21)14-8-6-7-9-15(14)23-13(3)19/h6-9H,4-5,10-12H2,1-3H3",XCEUBKDKAYYEQR-UHFFFAOYSA-N,CCCN(CCC)C(=O)COC(=O)C1=CC=CC=C1OC(C)=O,-2.65,0.0,1,G1,321.3730000000001,2.417300000000001,85.19550000000005,23.0,5.0,0.0,6.0,8.0,126.0,1.0,0.0,0.0,1.0,72.91,135.9172568072081,2.692325794781945,549.6696378072911,1,7742,training
-C-1344,ferimzone,"InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)",GOWLARCWZRESHU-UHFFFAOYSA-N,CC1=CC(=NC(=N1)NN=C(C)C2=CC=CC=C2C)C,-3.2,0.0,1,G1,254.337,3.237960000000002,78.51870000000004,19.0,4.0,1.0,4.0,3.0,98.0,2.0,0.0,0.0,2.0,50.17,113.1678245491402,2.2049454385090903,597.042681183157,1,7742,training
-C-1345,n-[2-(2-acetoxybenzoyloxy)acetyl]glycineamide,"InChI=1S/C13H14N2O6/c1-8(16)21-10-5-3-2-4-9(10)13(19)20-7-12(18)15-6-11(14)17/h2-5H,6-7H2,1H3,(H2,14,17)(H,15,18)",UDKPETZNUFLIFG-UHFFFAOYSA-N,CC(=O)OC1=CC=CC=C1C(=O)OCC(=O)NCC(N)=O,-2.52,0.0,1,G1,294.263,-0.629799999999999,70.23760000000001,21.0,6.0,2.0,8.0,6.0,112.0,1.0,0.0,0.0,1.0,124.79000000000002,119.7489296600828,2.614131179383632,569.5348419820677,1,7742,training
-C-1346,"n1,n1,n4-trimethyl-n4-(butanoyl)sulfanilamide","InChI=1S/C13H20N2O3S/c1-5-6-13(16)15(4)11-7-9-12(10-8-11)19(17,18)14(2)3/h7-10H,5-6H2,1-4H3",HVRPQVNLNIHIRC-UHFFFAOYSA-N,CCCC(=O)N(C)C1=CC=C(C=C1)[S](=O)(=O)N(C)C,-2.16,0.0,1,G1,284.38100000000003,1.6998,75.63280000000005,19.0,3.0,0.0,6.0,5.0,106.0,1.0,0.0,0.0,1.0,57.690000000000005,114.4279632531388,2.9734460483914136,535.5116863613051,1,7742,training
-C-1348,"n,n-diethyl-2-[(2-acetoxy)benzoyloxy]propanoic acid amide","InChI=1S/C16H21NO5/c1-5-17(6-2)15(19)11(3)21-16(20)13-9-7-8-10-14(13)22-12(4)18/h7-11H,5-6H2,1-4H3",OHSFPCVLIJXOLL-UHFFFAOYSA-N,CCN(CC)C(=O)C(C)OC(=O)C1=CC=CC=C1OC(C)=O,-1.6,0.0,1,G1,307.34600000000006,2.0256,80.55650000000004,22.0,5.0,0.0,6.0,6.0,120.0,1.0,0.0,0.0,1.0,72.91,129.55231469281148,2.848590135685469,551.2220767292561,1,7742,training
-C-1349,2-acetoxybenzoic acid diisopropylcarbamoylmethyl ester,"InChI=1S/C17H23NO5/c1-11(2)18(12(3)4)16(20)10-22-17(21)14-8-6-7-9-15(14)23-13(5)19/h6-9,11-12H,10H2,1-5H3",WRGWFXXPBRCSIH-UHFFFAOYSA-N,CC(C)N(C(C)C)C(=O)COC(=O)C1=CC=CC=C1OC(C)=O,-3.25,0.0,1,G1,321.3730000000001,2.4141000000000004,85.15150000000006,23.0,5.0,0.0,6.0,6.0,126.0,1.0,0.0,0.0,1.0,72.91,135.9172568072081,2.774875538732111,572.1013881643781,1,7742,training
-C-1350,n-acetylacyclovir,"InChI=1S/C10H13N5O4/c1-6(17)12-10-13-8-7(9(18)14-10)11-4-15(8)5-19-3-2-16/h4,16H,2-3,5H2,1H3,(H2,12,13,14,17,18)",DJMINGJGFGSDDB-UHFFFAOYSA-N,CC(=O)NC1=NC2=C(N=C[N]2COCCO)C(=O)N1,-1.92,0.0,1,G1,267.24499999999995,-0.9556,65.49020000000002,19.0,7.0,3.0,9.0,5.0,102.0,2.0,0.0,0.0,2.0,122.13,106.79653943906284,2.355963550733884,646.8976972683525,1,7742,training
-C-1351,tolfenamic acid;  n-(2-methyl-3-chlorophenyl)anthranilic  acid,"InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)",YEZNLOUZAIOMLT-UHFFFAOYSA-N,CC1=C(NC2=CC=CC=C2C(O)=O)C=CC=C1Cl,-5.06,0.0,1,G1,261.708,4.090220000000002,72.87300000000003,18.0,2.0,2.0,4.0,3.0,92.0,2.0,0.0,0.0,2.0,49.33,110.02726581708372,2.4024843007490344,596.0979048590729,1,7742,training
-C-1352,nalidixic acid methyl ester;  methyl  nalidixate,"InChI=1S/C13H14N2O3/c1-4-15-7-10(13(17)18-3)11(16)9-6-5-8(2)14-12(9)15/h5-7H,4H2,1-3H3",HAXZNPSPJMKMIQ-UHFFFAOYSA-N,CCN1C=C(C(=O)OC)C(=O)C2=C1N=C(C)C=C2,-2.7,0.0,1,G1,246.266,1.51142,67.75350000000003,18.0,5.0,0.0,5.0,2.0,94.0,2.0,0.0,0.0,2.0,61.19,104.02363510129796,2.8688768918734686,673.7260714448961,1,7742,training
-C-1354,benzyl  5-fluorouracil-1-carboxylate;  1-benzyloxycarbonyl-5-fluorouracil,"InChI=1S/C12H9FN2O4/c13-9-6-15(11(17)14-10(9)16)12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,16,17)",YJRPDIKAMSSUAS-UHFFFAOYSA-N,FC1=CN(C(=O)NC1=O)C(=O)OCC2=CC=CC=C2,-2.82,0.0,1,G1,264.212,0.8606000000000003,63.305700000000016,19.0,5.0,1.0,7.0,2.0,98.0,2.0,0.0,0.0,2.0,81.16000000000001,105.63129593540698,2.14986571151034,705.6595895222033,1,7742,training
-C-1357,phenyl  5-fluorouracil-1-carboxylate;  1-phenyloxycarbonyl-5-fluorouracil,"InChI=1S/C11H7FN2O4/c12-8-6-14(10(16)13-9(8)15)11(17)18-7-4-2-1-3-5-7/h1-6H,(H,13,15,16)",HPLGRDDPZODNAW-UHFFFAOYSA-N,FC1=CN(C(=O)NC1=O)C(=O)OC2=CC=CC=C2,-2.44,0.0,1,G1,250.185,0.7228000000000002,59.14470000000001,18.0,5.0,1.0,7.0,1.0,92.0,2.0,0.0,0.0,2.0,81.16000000000001,99.26635382101036,2.329744483069523,690.179667570346,1,7742,training
-C-1358,"n1,n1,n4-trimethyl-n4-pentanoylsulfanilamide","InChI=1S/C14H22N2O3S/c1-5-6-7-14(17)16(4)12-8-10-13(11-9-12)20(18,19)15(2)3/h8-11H,5-7H2,1-4H3",HCFYDULVKOUISH-UHFFFAOYSA-N,CCCCC(=O)N(C)C1=CC=C(C=C1)[S](=O)(=O)N(C)C,-2.85,0.0,1,G1,298.4080000000001,2.0899,80.24980000000005,20.0,3.0,0.0,6.0,6.0,112.0,1.0,0.0,0.0,1.0,57.690000000000005,120.7929053675354,2.891153108975224,550.2866774375367,1,7742,training
-C-1361,"n9-(n,n-diethylglycyloxymethyl)allopurinol","InChI=1S/C12H17N5O3/c1-3-16(4-2)6-10(18)20-8-17-11-9(5-15-17)12(19)14-7-13-11/h5,7H,3-4,6,8H2,1-2H3,(H,13,14,19)",YVDDVGOVEDYMLX-UHFFFAOYSA-N,CCN(CC)CC(=O)OC[N]1N=CC2=C1N=CNC2=O,-1.79,0.0,1,G1,279.30000000000007,-0.0379000000000002,72.02870000000003,20.0,7.0,1.0,8.0,6.0,108.0,2.0,0.0,0.0,2.0,93.11,114.91061497066006,2.010891503008944,643.8253673508914,1,7742,training
-C-1362,phenyl  5-fluorouracil-3-carboxylate;  3-phenyloxycarbonyl-5-fluorouracil,"InChI=1S/C11H7FN2O4/c12-8-6-13-10(16)14(9(8)15)11(17)18-7-4-2-1-3-5-7/h1-6H,(H,13,16)",OKVXWLFRHOXZPA-UHFFFAOYSA-N,FC1=CNC(=O)N(C(=O)OC2=CC=CC=C2)C1=O,-3.22,0.0,1,G1,250.185,0.7228,59.14470000000001,18.0,5.0,1.0,7.0,1.0,92.0,2.0,0.0,0.0,2.0,81.16,99.26635382101036,2.391397929490548,690.179667570346,1,7742,training
-C-1364,guanosine,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)",NYHBQMYGNKIUIF-UHFFFAOYSA-N,NC1=NC2=C(N=C[N]2C3OC(CO)C(O)C3O)C(=O)N1,-2.74,0.0,1,G1,283.244,-2.6867000000000005,65.57050000000001,20.0,9.0,5.0,10.0,2.0,108.0,2.0,1.0,1.0,3.0,159.51,111.00768220328654,2.0942646460475807,696.8934057944765,1,7742,training
-C-1372,"n1,n1-dimethyl-n4-hexanoyl-n4-methylsulfanilamide; n-[(4-dimethylsulfamoyl)phenyl]-n-methylhexanoic acid amide","InChI=1S/C15H24N2O3S/c1-5-6-7-8-15(18)17(4)13-9-11-14(12-10-13)21(19,20)16(2)3/h9-12H,5-8H2,1-4H3",XKZWBUMTAFVMJT-UHFFFAOYSA-N,CCCCCC(=O)N(C)C1=CC=C(C=C1)[S](=O)(=O)N(C)C,-2.95,0.0,1,G1,312.43500000000006,2.4800000000000004,84.86680000000005,21.0,3.0,0.0,6.0,7.0,118.0,1.0,0.0,0.0,1.0,57.690000000000005,127.15784748193204,2.804124152643005,565.08645570025,1,7742,training
-C-1373,"n,o-diacetyl-6-deoxyacyclovir","InChI=1S/C12H15N5O4/c1-8(18)15-12-13-5-10-11(16-12)17(6-14-10)7-20-3-4-21-9(2)19/h5-6H,3-4,7H2,1-2H3,(H,13,15,16,18)",NZSQZKSAMAZAEC-UHFFFAOYSA-N,CC(=O)NC1=NC2=C(C=N1)N=C[N]2COCCOC(C)=O,-0.73,0.0,1,G1,293.283,0.3218999999999998,72.21170000000002,21.0,8.0,1.0,9.0,6.0,112.0,2.0,0.0,0.0,2.0,108.23000000000002,119.84573514516694,1.988074404496688,654.1352463358252,1,7742,training
-C-1377,n-2-(2-acetoxybenzoyloxy)acetylglycine ethyl ester,"InChI=1S/C15H17NO7/c1-3-21-14(19)8-16-13(18)9-22-15(20)11-6-4-5-7-12(11)23-10(2)17/h4-7H,3,8-9H2,1-2H3,(H,16,18)",RENNXOTVYDMFOD-UHFFFAOYSA-N,CCOC(=O)CNC(=O)COC(=O)C1=CC=CC=C1OC(C)=O,-1.87,0.0,1,G1,323.3010000000001,0.4479999999999999,77.67620000000004,23.0,7.0,1.0,8.0,7.0,124.0,1.0,0.0,0.0,1.0,108.0,132.2524684213702,2.520644932008297,597.2431178589676,1,7742,training
-C-1378,"2,2',4,4'-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H,ZRWRPGGXCSSBAO-UHFFFAOYSA-N,ClC1=CC(=C(OC2=CC=C(Cl)C=C2Cl)C=C1)Cl,-6.82,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.3122378354877973,504.6970467453647,1,7742,training
-C-1379,dicapthon;  dicaptan,"InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3",OTKXWJHPGBRXCR-UHFFFAOYSA-N,CO[P](=S)(OC)OC1=C(Cl)C=C(C=C1)[N+]([O-])=O,-4.68,0.1867999999999998,2,G3,297.656,3.144300000000002,67.0374,17.0,6.0,0.0,9.0,5.0,94.0,1.0,0.0,0.0,1.0,70.83000000000001,107.83809308940528,3.01217730448783,474.98338445956347,1,7742,training
-C-1380,3-(phenoxycarboxymethyl)-5-fluorouracil; 3-(phenoxycarbonyloxymethyl)-5-fluorouracil,"InChI=1S/C12H9FN2O5/c13-9-6-14-11(17)15(10(9)16)7-19-12(18)20-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,17)",SJJLAYXHDHWNSV-UHFFFAOYSA-N,FC1=CNC(=O)N(COC(=O)OC2=CC=CC=C2)C1=O,-2.45,0.0,1,G1,280.21100000000007,0.8487999999999998,64.83170000000001,20.0,6.0,1.0,8.0,3.0,104.0,2.0,0.0,0.0,2.0,90.39,110.74484116491386,2.028729605878478,722.6178078273897,1,7742,training
-C-1382,n-[4-(dimethylsulfamoyl)phenyl]-n-methylheptanoic acid amide,"InChI=1S/C16H26N2O3S/c1-5-6-7-8-9-16(19)18(4)14-10-12-15(13-11-14)22(20,21)17(2)3/h10-13H,5-9H2,1-4H3",HHMGSXBJVFFCGH-UHFFFAOYSA-N,CCCCCCC(=O)N(C)C1=CC=C(C=C1)[S](=O)(=O)N(C)C,-3.68,0.0,1,G1,326.4620000000001,2.8701000000000016,89.48380000000006,22.0,3.0,0.0,6.0,8.0,124.0,1.0,0.0,0.0,1.0,57.690000000000005,133.52278959632864,2.717338762665327,579.9134112883035,1,7742,training
-C-1384,"n1,n4,n4-trimethyl-n1-(heptanoyl)sulfanilamide","InChI=1S/C16H26N2O3S/c1-5-6-7-8-9-16(19)18(4)22(20,21)15-12-10-14(11-13-15)17(2)3/h10-13H,5-9H2,1-4H3",QHVARHTXPQPYKM-UHFFFAOYSA-N,CCCCCCC(=O)N(C)[S](=O)(=O)C1=CC=C(C=C1)N(C)C,-3.68,0.0,1,G1,326.4620000000001,2.8701000000000016,89.48380000000006,22.0,4.0,0.0,6.0,8.0,124.0,1.0,0.0,0.0,1.0,57.690000000000005,133.52278959632864,2.7711201954241984,579.9134112883033,1,7742,training
-C-1386,"n1,n1,n4-trimethyl-n4-(octanoyl)sulfanilamide; n-[(4-dimethylsulfamoyl)phenyl]-n-methyloctanoic acid amide","InChI=1S/C17H28N2O3S/c1-5-6-7-8-9-10-17(20)19(4)15-11-13-16(14-12-15)23(21,22)18(2)3/h11-14H,5-10H2,1-4H3",KPHZMBYXFKPLCC-UHFFFAOYSA-N,CCCCCCCC(=O)N(C)C1=CC=C(C=C1)[S](=O)(=O)N(C)C,-3.59,0.0,1,G1,340.4890000000001,3.260200000000002,94.10080000000008,23.0,3.0,0.0,6.0,9.0,130.0,1.0,0.0,0.0,1.0,57.690000000000005,139.8877317107253,2.6337719295409,594.7694240617999,1,7742,training
-C-1388,"2,5-bis(acetoxymethyl)allopurinol","InChI=1S/C11H12N4O5/c1-7(16)19-5-14-4-12-10-9(11(14)18)3-15(13-10)6-20-8(2)17/h3-4H,5-6H2,1-2H3",DHIFEVBBJSAIAC-UHFFFAOYSA-N,CC(=O)OC[N]1C=C2C(=O)N(COC(C)=O)C=NC2=N1,-1.99,0.0,1,G1,280.24,-0.3658000000000005,65.32000000000002,20.0,9.0,0.0,9.0,4.0,106.0,2.0,0.0,0.0,2.0,105.31,112.27087800220608,2.2791856539834896,717.1620504277269,1,7742,training
-C-1389,n-methyl-n-(2-(2'-acetoxy)benzoyloxy)acetylglycine ethyl ester,"InChI=1S/C16H19NO7/c1-4-22-15(20)9-17(3)14(19)10-23-16(21)12-7-5-6-8-13(12)24-11(2)18/h5-8H,4,9-10H2,1-3H3",ZEMRQSGEJWXCQZ-UHFFFAOYSA-N,CCOC(=O)CN(C)C(=O)COC(=O)C1=CC=CC=C1OC(C)=O,-2.55,0.0,1,G1,337.3280000000001,0.7901999999999993,82.30350000000004,24.0,7.0,0.0,8.0,7.0,130.0,1.0,0.0,0.0,1.0,99.21,138.82738202236214,2.612262539647111,626.6068704388124,1,7742,training
-C-1391,naproxen carbamoylmethyl ester;  naproxen  ester va,"InChI=1S/C16H17NO4/c1-10(16(19)21-9-15(17)18)11-3-4-13-8-14(20-2)6-5-12(13)7-11/h3-8,10H,9H2,1-2H3,(H2,17,18)",COCAVGOWOPNYOD-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OCC(N)=O,-3.93,0.0,1,G1,287.315,1.9804,79.06840000000003,21.0,4.0,1.0,5.0,5.0,110.0,2.0,0.0,0.0,2.0,78.62,122.19274569372584,2.2144359281902988,681.0313536417766,1,7742,training
-C-1392,azamethiphos,"InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3",VNKBTWQZTQIWDV-UHFFFAOYSA-N,CO[P](=O)(OC)SCN1C(=O)OC2=CC(=CN=C12)Cl,-2.47,0.0,1,G1,324.682,2.7345000000000006,72.4945,19.0,8.0,0.0,10.0,5.0,104.0,2.0,0.0,0.0,2.0,83.56,116.67800455775796,2.333386223722586,691.4650630624872,1,7742,training
-C-1396,"succinimid-1-ylmethyl  acetylsalicylate;  n-[(2-acetoxy)benzoyloxymethyl]pyrrolidine-2,5-dione","InChI=1S/C14H13NO6/c1-9(16)21-11-5-3-2-4-10(11)14(19)20-8-15-12(17)6-7-13(15)18/h2-5H,6-8H2,1H3",LNIRSJVVXSYEBA-UHFFFAOYSA-N,CC(=O)OC1=CC=CC=C1C(=O)OCN2C(=O)CCC2=O,-2.77,0.0,1,G1,291.259,0.8752,69.12050000000002,21.0,6.0,0.0,7.0,4.0,110.0,1.0,1.0,1.0,2.0,89.98000000000002,119.9781214105328,2.0504254803550057,593.2367251456668,1,7742,training
-C-1399,desmedipham,"InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)",WZJZMXBKUWKXTQ-UHFFFAOYSA-N,CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2,-4.52,0.0562500000000003,2,G3,300.314,3.8659000000000017,83.17540000000004,22.0,4.0,2.0,6.0,4.0,114.0,2.0,0.0,0.0,2.0,76.66,127.59812480946484,1.947468537976401,643.6038826699458,1,7742,training
-C-1402,"n,o-diacetylacyclovir","InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)",VBHLKZHSCMQLTI-UHFFFAOYSA-N,CC(=O)NC1=NC2=C(N=C[N]2COCCOC(C)=O)C(=O)N1,-2.14,0.0,1,G1,309.282,-0.3847999999999997,75.03740000000002,22.0,8.0,2.0,10.0,6.0,118.0,2.0,0.0,0.0,2.0,128.2,124.00725724521072,2.0965703597575525,749.9351989739472,1,7742,training
-C-1409,"sulfamoxole;  2-sulfa-4,5-dimethyloxazole","InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)",CYFLXLSBHQBMFT-UHFFFAOYSA-N,CC1=C(C)N=C(N[S](=O)(=O)C2=CC=C(N)C=C2)O1,-2.22,0.1080701932387772,3,G5,267.31,1.67444,67.63990000000003,18.0,5.0,2.0,7.0,3.0,96.0,2.0,0.0,0.0,2.0,98.22,104.8828875724134,2.293759452727439,639.8419266315426,1,7742,training
-C-1410,"2,3,3',4,4'-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-7-2-1-6(5-9(7)15)18-10-4-3-8(14)11(16)12(10)17/h1-5H,PKEGIXYNAGGYPN-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=C(Cl)C=C2)Cl)C=C1Cl,-7.67,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.34125540080799,597.2619082804617,1,7742,training
-C-1411,itanoxone,"InChI=1S/C17H13ClO3/c1-11(17(20)21)10-16(19)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-9H,1,10H2,(H,20,21)",HJWLWNLAIBFKDO-UHFFFAOYSA-N,OC(=O)C(=C)CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl,-3.2,0.0,1,G1,300.7410000000001,4.220600000000003,82.61130000000004,21.0,2.0,1.0,4.0,5.0,106.0,2.0,0.0,0.0,2.0,54.37,127.044149044525,2.1970554652957928,702.2300893568544,1,7742,training
-C-1412,"1-(n,n-diethylsuccinamoyloxymethyl)allopurinol","InChI=1S/C14H19N5O4/c1-3-18(4-2)11(20)5-6-12(21)23-9-19-13-10(7-17-19)14(22)16-8-15-13/h7-8H,3-6,9H2,1-2H3,(H,15,16,22)",ZEXLWXYSVRCCCY-UHFFFAOYSA-N,CCN(CC)C(=O)CCC(=O)OC[N]1N=CC2=C1N=CNC2=O,-0.99,0.0,1,G1,321.337,0.2688999999999993,81.40270000000002,23.0,7.0,1.0,9.0,7.0,124.0,2.0,0.0,0.0,2.0,110.18,131.80202129949708,1.8777633551732849,746.9507374296854,1,7742,training
-C-1413,"naproxen (n,n-dimethylcarbamoyl)methyl ester","InChI=1S/C18H21NO4/c1-12(18(21)23-11-17(20)19(2)3)13-5-6-15-10-16(22-4)8-7-14(15)9-13/h5-10,12H,11H2,1-4H3",IBUVVTIRLMVASK-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OCC(=O)N(C)C,-4.9,0.0,1,G1,315.369,2.5833000000000004,88.56800000000005,23.0,4.0,0.0,5.0,5.0,122.0,2.0,0.0,0.0,2.0,55.84,135.3425728957097,2.121540215857252,724.0334079458152,1,7742,training
-C-1417,"tetrachlorvinphos;  2-chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate","InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-",UBCKGWBNUIFUST-YHYXMXQVSA-N,CO[P](=O)(OC)OC(=C\Cl)/C1=C(Cl)C=C(Cl)C(=C1)Cl,-4.52,0.0,1,G1,365.96400000000006,5.601500000000002,78.01150000000003,19.0,4.0,0.0,9.0,5.0,106.0,1.0,0.0,0.0,1.0,44.760000000000005,130.30487981542154,3.1950692192678933,538.5763442423939,1,7742,training
-C-1418,kresoxim-methyl,"InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17-",ZOTBXTZVPHCKPN-ZPHPHTNESA-N,CO/N=C(C(=O)OC)/C1=C(COC2=C(C)C=CC=C2)C=CC=C1,-5.19,0.0,1,G1,313.35299999999995,3.097520000000002,87.51500000000004,23.0,5.0,0.0,5.0,6.0,120.0,2.0,0.0,0.0,2.0,57.120000000000005,135.02966878584314,2.2828497102743515,709.6727028192349,1,7742,training
-C-1419,"eriodictyol;  3',4',5,7-tetrahydroxyflavanone","InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2",SBHXYTNGIZCORC-UHFFFAOYSA-N,OC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(O)C(=C3)O)O,-3.62,0.0,1,G1,288.255,2.2155000000000005,71.8597,21.0,6.0,4.0,6.0,1.0,108.0,2.0,0.0,1.0,3.0,107.22,119.0294948535563,2.0139232497137,737.1839683526324,1,7742,training
-C-1420,acetoxymethyl  nalidixate;  nalidixic acid acetoxymethyl ester,"InChI=1S/C15H16N2O5/c1-4-17-7-12(15(20)22-8-21-10(3)18)13(19)11-6-5-9(2)16-14(11)17/h5-7H,4,8H2,1-3H3",NWWLCGROZMKOTG-UHFFFAOYSA-N,CCN1C=C(C(=O)OCOC(C)=O)C(=O)C2=C1N=C(C)C=C2,-2.49,0.0,1,G1,304.302,1.40222,78.46250000000003,22.0,7.0,0.0,7.0,4.0,116.0,2.0,0.0,0.0,2.0,87.49,126.02858665964185,2.443727604538006,794.3547678423076,1,7742,training
-C-1425,1-(benzoyloxymethyl)allopurinol,"InChI=1S/C13H10N4O3/c18-12-10-6-16-17(11(10)14-7-15-12)8-20-13(19)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15,18)",NWZNKSOQRRBBJE-UHFFFAOYSA-N,O=C1NC=NC2=C1C=N[N]2COC(=O)C3=CC=CC=C3,-4.05,0.0,1,G1,270.248,0.9341,70.00620000000002,20.0,6.0,1.0,7.0,3.0,100.0,3.0,0.0,0.0,3.0,89.87,112.38316493453776,1.795126147429075,807.0992622352815,1,7742,training
-C-1427,"2,5-bis(butanoyloxymethyl)allopurinol","InChI=1S/C15H20N4O5/c1-3-5-12(20)23-9-18-8-16-14-11(15(18)22)7-19(17-14)10-24-13(21)6-4-2/h7-8H,3-6,9-10H2,1-2H3",PYKOSNOHCYDWPP-UHFFFAOYSA-N,CCCC(=O)OC[N]1C=C2C(=O)N(COC(=O)CCC)C=NC2=N1,-3.55,0.0,1,G1,336.348,1.1945999999999994,83.78800000000004,24.0,9.0,0.0,9.0,8.0,130.0,2.0,0.0,0.0,2.0,105.31,137.73064645979255,2.09040525583507,779.7526586855129,1,7742,training
-C-1429,propanoyloxymethyl  nalidixate;  nalidixic acid propanoyloxymethyl ester,"InChI=1S/C16H18N2O5/c1-4-13(19)22-9-23-16(21)12-8-18(5-2)15-11(14(12)20)7-6-10(3)17-15/h6-8H,4-5,9H2,1-3H3",YXRWLNMEWXCOIE-UHFFFAOYSA-N,CCN1C=C(C(=O)OCOC(=O)CC)C(=O)C2=C1N=C(C)C=C2,-2.83,0.0,1,G1,318.329,1.79232,83.07950000000004,23.0,7.0,0.0,7.0,5.0,122.0,2.0,0.0,0.0,2.0,87.49,132.39352877403843,2.3556986411274923,809.958145171613,1,7742,training
-C-1430,fensulfothion-sulfone,"InChI=1S/C11H17O5PS2/c1-4-14-17(18,15-5-2)16-10-6-8-11(9-7-10)19(3,12)13/h6-9H,4-5H2,1-3H3",VTFZEBCYVXMEBB-UHFFFAOYSA-N,CCO[P](=S)(OCC)OC1=CC=C(C=C1)[S](C)(=O)=O,-3.58,0.47085,2,G3,324.36000000000007,2.766400000000001,77.71680000000003,19.0,6.0,0.0,8.0,7.0,108.0,1.0,0.0,0.0,1.0,61.830000000000005,118.60207586500022,2.897627486722987,542.9532064267405,1,7742,training
-C-1431,"naproxen (n,n-diethylcarbamoyl)methyl ester","InChI=1S/C20H25NO4/c1-5-21(6-2)19(22)13-25-20(23)14(3)15-7-8-17-12-18(24-4)10-9-16(17)11-15/h7-12,14H,5-6,13H2,1-4H3",WABNCOPYWOQKLV-UHFFFAOYSA-N,CCN(CC)C(=O)COC(=O)C(C)C1=CC2=CC=C(OC)C=C2C=C1,-4.46,0.0,1,G1,343.4230000000001,3.363500000000002,97.80200000000006,25.0,4.0,0.0,5.0,7.0,134.0,2.0,0.0,0.0,2.0,55.84,148.07245712450288,2.05928228146781,752.4446057695915,1,7742,training
-C-1432,naproxen ester ve;  naproxen [n-(2-hydroxyethyl)-n-methyl-carbamoyl]methyl ester,"InChI=1S/C19H23NO5/c1-13(19(23)25-12-18(22)20(2)8-9-21)14-4-5-16-11-17(24-3)7-6-15(16)10-14/h4-7,10-11,13,21H,8-9,12H2,1-3H3",UKUHRIHGVXNNCI-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OCC(=O)N(C)CCO,-3.39,0.0,1,G1,345.3950000000001,1.9458,94.59680000000006,25.0,5.0,1.0,6.0,7.0,134.0,2.0,0.0,0.0,2.0,76.07000000000001,146.50174876230233,2.0355122784235533,758.5629044374738,1,7742,training
-C-1435,"2,5-bis(pivaloyloxymethyl)allopurinol","InChI=1S/C17H24N4O5/c1-16(2,3)14(23)25-9-20-8-18-12-11(13(20)22)7-21(19-12)10-26-15(24)17(4,5)6/h7-8H,9-10H2,1-6H3",IOFJWHCIWURTCZ-UHFFFAOYSA-N,CC(C)(C)C(=O)OC[N]1C=C2C(=O)N(COC(=O)C(C)(C)C)C=NC2=N1,-3.91,0.0,1,G1,364.4020000000001,1.6865999999999994,92.88200000000003,26.0,9.0,0.0,9.0,4.0,142.0,2.0,0.0,0.0,2.0,105.31,150.46053068858578,2.1505038422030225,883.1610063218609,1,7742,training
-C-1437,"2,3',4,4',5,5'-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-6-3-8(15)11(4-7(6)14)19-5-1-9(16)12(18)10(17)2-5/h1-4H,DYSUSQZPGJXVAL-UHFFFAOYSA-N,ClC1=CC(=C(OC2=CC(=C(Cl)C(=C2)Cl)Cl)C=C1Cl)Cl,-8.72,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.3894800435415577,617.3521141858682,1,7742,training
-C-1438,oxadiazon,"InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3",CHNUNORXWHYHNE-UHFFFAOYSA-N,CC(C)OC1=C(Cl)C=C(Cl)C(=C1)N2N=C(OC2=O)C(C)(C)C,-5.54,0.0764999999999997,2,G3,345.22600000000017,4.217000000000003,86.58400000000003,22.0,5.0,0.0,7.0,3.0,120.0,2.0,0.0,0.0,2.0,57.26,138.33674219062115,2.576230937726532,742.2214387407038,1,7742,training
-C-1441,"2,3,3',4,4',5-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-6-2-1-5(3-7(6)14)19-9-4-8(15)10(16)12(18)11(9)17/h1-4H,GHTWMHLFFDEYRE-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=C(Cl)C(=C2)Cl)Cl)C=C1Cl,-8.78,0.0,1,G1,376.881,7.399300000000001,83.01800000000001,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.407528242849199,640.6021141858682,1,7742,training
-C-1442,"2,2',4,4',5,5'-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H,PECXRRMHOQBOIE-UHFFFAOYSA-N,ClC1=CC(=C(OC2=CC(=C(Cl)C=C2Cl)Cl)C=C1Cl)Cl,-8.36,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.4154025216644066,585.1021141858681,1,7742,training
-C-1444,"1,5-bis(pivaloyloxymethyl)allopurinol","InChI=1S/C17H24N4O5/c1-16(2,3)14(23)25-9-20-8-18-12-11(13(20)22)7-19-21(12)10-26-15(24)17(4,5)6/h7-8H,9-10H2,1-6H3",XEXFVLNTPDXOJB-UHFFFAOYSA-N,CC(C)(C)C(=O)OCN1C=NC2=C(C=N[N]2COC(=O)C(C)(C)C)C1=O,-4.26,0.0,1,G1,364.40200000000016,1.6866,92.88200000000003,26.0,9.0,0.0,9.0,4.0,142.0,2.0,0.0,0.0,2.0,105.31,150.46053068858578,2.17005762010318,883.1610063218609,1,7742,training
-C-1445,"2,2',3,4,4',5'-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H,PHSJJYZIFPWCLZ-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(OC2=CC(=C(Cl)C=C2Cl)Cl)C=C1)Cl,-8.31,0.0649999999999995,2,G3,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.4216399163579,2.4204932243657225,640.6021141858682,1,7742,training
-C-1447,"2,2',3,3',4,4'-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-1-3-7(11(17)9(5)15)19-8-4-2-6(14)10(16)12(8)18/h1-4H,ATIMVMORQPKRPC-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(OC2=CC=C(Cl)C(=C2Cl)Cl)C=C1)Cl,-8.14,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.4216399163579,2.425583927067038,585.1021141858681,1,7742,training
-C-1448,butanoyloxymethyl nalidixate;  nalidixic acid butanoyloxymethyl ester,"InChI=1S/C17H20N2O5/c1-4-6-14(20)23-10-24-17(22)13-9-19(5-2)16-12(15(13)21)8-7-11(3)18-16/h7-9H,4-6,10H2,1-3H3",YCPMGOBLONVZFZ-UHFFFAOYSA-N,CCCC(=O)OCOC(=O)C1=CN(CC)C2=C(C=CC(=N2)C)C1=O,-2.95,0.0,1,G1,332.35600000000005,2.18242,87.69650000000004,24.0,7.0,0.0,7.0,6.0,128.0,2.0,0.0,0.0,2.0,87.49000000000001,138.75847088843506,2.268228898892489,825.5760881594897,1,7742,training
-C-1449,"2,2',3,4,4',5-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-1-2-8(6(14)3-5)19-9-4-7(15)10(16)12(18)11(9)17/h1-4H,LDPJEMNNPDFBCQ-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=C(Cl)C(=C2)Cl)Cl)C(=C1)Cl,-8.44,0.0,1,G1,376.881,7.399300000000001,83.01800000000001,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.4216399163579,2.438862682469076,640.6021141858682,1,7742,training
-C-1450,"2,2',4,4',5,6'-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H,XKQUAQGQLZDDBV-UHFFFAOYSA-N,ClC1=CC(=C(OC2=C(Cl)C=C(Cl)C(=C2)Cl)C(=C1)Cl)Cl,-8.04,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.4467548843727123,617.3521141858682,1,7742,training
-C-1452,isobutanoyloxymethyl nalidixate;  nalidixic acid isobutanoyloxymethyl ester,"InChI=1S/C17H20N2O5/c1-5-19-8-13(17(22)24-9-23-16(21)10(2)3)14(20)12-7-6-11(4)18-15(12)19/h6-8,10H,5,9H2,1-4H3",UHAXPDKVSONCGG-UHFFFAOYSA-N,CCN1C=C(C(=O)OCOC(=O)C(C)C)C(=O)C2=C1N=C(C)C=C2,-3.02,0.0,1,G1,332.35600000000005,2.03832,87.62650000000004,24.0,7.0,0.0,7.0,5.0,128.0,2.0,0.0,0.0,2.0,87.49,138.758470888435,2.300757444300849,838.7251677138755,1,7742,training
-C-1453,"2,2',3,4,4',6'-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-3-7(15)12(8(16)4-5)19-9-2-1-6(14)10(17)11(9)18/h1-4H,XDAOZRZWYVKIAK-UHFFFAOYSA-N,ClC1=CC(=C(OC2=C(Cl)C(=C(Cl)C=C2)Cl)C(=C1)Cl)Cl,-8.1,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.451965638581001,617.3521141858682,1,7742,training
-C-1455,"2,3,4,4',5,6-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-1-3-6(4-2-5)19-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H,MXDRLBNLTLOWGV-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl)C=C1,-8.94,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635786,2.4834841484752834,594.1021141858681,1,7742,training
-C-1456,clodinafop-propargyl,"InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3",JBDHZKLJNAIJNC-UHFFFAOYSA-N,CC(OC1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1)C(=O)OCC#C,-5.15,0.0,1,G1,349.7450000000001,3.6101000000000023,85.60300000000005,24.0,5.0,0.0,7.0,6.0,124.0,2.0,0.0,0.0,2.0,57.650000000000006,142.86798280311876,1.975448227151938,758.176126110126,1,7742,training
-C-1458,temazepam;  3-hydroxydiazepam,"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3",SEQDDYPDSLOBDC-UHFFFAOYSA-N,CN1C(=O)C(O)N=C(C2=CC=CC=C2)C3=C1C=CC(=C3)Cl,-2.7,0.0,1,G1,300.745,2.4722,82.94980000000004,21.0,3.0,1.0,5.0,1.0,106.0,2.0,0.0,1.0,3.0,52.900000000000006,126.85661286480315,2.2716729569381777,728.3117647975774,1,7742,training
-C-1463,clozapine,"InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3",QZUDBNBUXVUHMW-UHFFFAOYSA-N,CN1CCN(CC1)C2=NC3=C(NC4=C2C=CC=C4)C=CC(=C3)Cl,-4.64,0.0,1,G1,326.831,3.7227000000000015,96.44370000000004,23.0,4.0,1.0,5.0,0.0,118.0,2.0,1.0,2.0,4.0,30.87,140.9346059416388,1.8304332090303408,763.3669443617505,1,7742,training
-C-1467,"naproxen [n,n-bis(2-hydroxyethyl)carbamoyl]methyl ester","InChI=1S/C20H25NO6/c1-14(20(25)27-13-19(24)21(7-9-22)8-10-23)15-3-4-17-12-18(26-2)6-5-16(17)11-15/h3-6,11-12,14,22-23H,7-10,13H2,1-2H3",FZLRPSHQNAHYAG-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OCC(=O)N(CCO)CCO,-2.96,0.0,1,G1,375.42100000000016,1.3083,100.62560000000006,27.0,6.0,2.0,7.0,9.0,146.0,2.0,0.0,0.0,2.0,96.3,157.66092462889492,2.014794109053425,785.135639848765,1,7742,training
-C-1469,prazepam,"InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2",MWQCHHACWWAQLJ-UHFFFAOYSA-N,ClC1=CC2=C(C=C1)N(CC3CC3)C(=O)CN=C2C4=CC=CC=C4,-4.91,0.0,1,G1,324.811,3.934000000000003,93.47700000000002,23.0,2.0,0.0,4.0,3.0,116.0,2.0,1.0,2.0,4.0,32.67,140.15137430226773,1.84462031414399,781.211551534904,1,7742,training
-C-1471,"n,n-diethylcarbamoylmethyl nalidixate;  nalidixic acid (n,n-diethylcarbamoyl)methyl ester","InChI=1S/C18H23N3O4/c1-5-20(6-2)15(22)11-25-18(24)14-10-21(7-3)17-13(16(14)23)9-8-12(4)19-17/h8-10H,5-7,11H2,1-4H3",XZIBWWMTMXSPOO-UHFFFAOYSA-N,CCN(CC)C(=O)COC(=O)C1=CN(CC)C2=C(C=CC(=N2)C)C1=O,-1.43,0.0,1,G1,345.39900000000006,1.7500199999999997,94.62450000000008,25.0,6.0,0.0,7.0,6.0,134.0,2.0,0.0,0.0,2.0,81.5,145.76970144352816,2.3272410979383964,853.2553796889446,1,7742,training
-C-1476,naproxen ester vd; naproxen [n-(carbamoylmethyl)-n-(methyl)carbamoyl]methyl ester,"InChI=1S/C19H22N2O5/c1-12(19(24)26-11-18(23)21(2)10-17(20)22)13-4-5-15-9-16(25-3)7-6-14(15)8-13/h4-9,12H,10-11H2,1-3H3,(H2,20,22)",FQKXIOAPTXUHEK-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OCC(=O)N(C)CC(N)=O,-3.78,0.0,1,G1,358.3940000000001,1.4388,96.70540000000004,26.0,5.0,1.0,7.0,7.0,138.0,2.0,0.0,0.0,2.0,98.93,151.20892780716278,2.020305973236312,833.7893288661683,1,7742,training
-C-1478,coumatetralyl,"InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2",ULSLJYXHZDTLQK-UHFFFAOYSA-N,OC1=C(C2CCCC3=CC=CC=C23)C(=O)OC4=CC=CC=C14,-4.86,1.0100000000000002,2,G2,292.334,3.9668000000000023,85.37180000000004,22.0,3.0,1.0,3.0,1.0,110.0,3.0,0.0,1.0,4.0,50.44,127.38467183760224,1.979698566479669,907.9425133722576,1,7742,training
-C-1479,"entacapone analog (2 b); (e)-2-cyano-n,n-diethyl-3-(3-butylaminocarbonyloxy-4-hydroxy-5-nitrophenyl)propenamide","InChI=1S/C19H24N4O6/c1-4-7-8-21-19(26)29-16-11-13(10-15(17(16)24)23(27)28)9-14(12-20)18(25)22(5-2)6-3/h9-11,24H,4-8H2,1-3H3,(H,21,26)/b14-9-",LAYLZIREKXYMDV-ZROIWOOFSA-N,CCCCNC(=O)OC1=C(O)C(=CC(=C1)\C=C(C#N)/C(=O)N(CC)CC)[N+]([O-])=O,-2.32,0.0,1,G1,404.4230000000002,2.9642800000000014,105.21390000000004,29.0,7.0,2.0,10.0,9.0,156.0,1.0,0.0,0.0,1.0,145.79999999999998,168.07212201403902,3.3155113317619933,839.8364959400415,1,7742,training
-C-1481,"2,2',3,4,4',5,5'-heptachlorodiphenyl  ether",InChI=1S/C12H3Cl7O/c13-4-1-6(15)8(2-5(4)14)20-9-3-7(16)10(17)12(19)11(9)18/h1-3H,YBYYCWMPXZRBNJ-UHFFFAOYSA-N,ClC1=C(Cl)C=C(OC2=C(Cl)C(=C(Cl)C(=C2)Cl)Cl)C(=C1)Cl,-9.5,0.0,1,G1,411.326,8.0527,88.02799999999999,20.0,1.0,0.0,8.0,2.0,106.0,2.0,0.0,0.0,2.0,9.23,149.72490614323954,2.4805127623456307,684.2365474566768,1,7742,training
-C-1483,"2,3,3',4,4',5,6-heptachlorodiphenyl  ether",InChI=1S/C12H3Cl7O/c13-5-2-1-4(3-6(5)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H,QLSBRXLSQINWHM-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl)C=C1Cl,-9.46,0.0,1,G1,411.326,8.0527,88.02799999999999,20.0,1.0,0.0,8.0,2.0,106.0,2.0,0.0,0.0,2.0,9.23,149.72490614323954,2.508593974357765,654.9865474566767,1,7742,training
-C-1484,"entacapone analog (2 c); (e)-2-cyano-n,n-diethyl-3-(3-tert-butylaminocarbonyloxy-4-hydroxy-5-nitrophenyl)propenamide","InChI=1S/C19H24N4O6/c1-6-22(7-2)17(25)13(11-20)8-12-9-14(23(27)28)16(24)15(10-12)29-18(26)21-19(3,4)5/h8-10,24H,6-7H2,1-5H3,(H,21,26)/b13-8-",BSVGCJGACKDNDR-JYRVWZFOSA-N,CCN(CC)C(=O)\C(=C/C1=CC(=C(O)C(=C1)[N+]([O-])=O)OC(=O)NC(C)(C)C)C#N,-3.53,0.0,1,G1,404.4230000000002,2.962680000000001,105.19190000000005,29.0,7.0,2.0,10.0,6.0,156.0,1.0,0.0,0.0,1.0,145.8,168.07212201403902,3.4256803695541245,875.9111603286982,1,7742,training
-C-1485,"2,2',3,4',5,5',6-heptachlorodiphenyl  ether",InChI=1S/C12H3Cl7O/c13-4-1-6(15)9(3-5(4)14)20-12-10(18)7(16)2-8(17)11(12)19/h1-3H,BHJCMMGUFRZLKK-UHFFFAOYSA-N,ClC1=C(Cl)C=C(OC2=C(Cl)C(=CC(=C2Cl)Cl)Cl)C(=C1)Cl,-9.05,0.0,1,G1,411.326,8.0527,88.02799999999999,20.0,1.0,0.0,8.0,2.0,106.0,2.0,0.0,0.0,2.0,9.23,149.72490614323954,2.530721893384104,657.9865474566767,1,7742,training
-C-1487,"2,2',3,3',4',5,6-heptachlorodiphenyl  ether",InChI=1S/C12H3Cl7O/c13-4-1-2-7(11(19)8(4)16)20-12-9(17)5(14)3-6(15)10(12)18/h1-3H,RXPQVFMDOJTCKE-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=CC(=C2Cl)Cl)Cl)C(=C1Cl)Cl,-9.09,0.0,1,G1,411.3259999999999,8.0527,88.028,20.0,1.0,0.0,8.0,2.0,106.0,2.0,0.0,0.0,2.0,9.23,149.72490614323956,2.535348330371453,657.9865474566767,1,7742,training
-C-1488,"2,2',3,3',4,5,6'-heptachlorodiphenyl  ether",InChI=1S/C12H3Cl7O/c13-4-1-2-5(14)12(9(4)17)20-7-3-6(15)8(16)11(19)10(7)18/h1-3H,DQYYZAABYZAOOC-UHFFFAOYSA-N,ClC1=CC=C(Cl)C(=C1Cl)OC2=C(Cl)C(=C(Cl)C(=C2)Cl)Cl,-8.89,0.0,1,G1,411.326,8.0527,88.028,20.0,1.0,0.0,8.0,2.0,106.0,2.0,0.0,0.0,2.0,9.23,149.72490614323956,2.539836747182008,684.2365474566768,1,7742,training
-C-1498,"leptophos, o-analog","InChI=1S/C13H10BrCl2O3P/c1-18-20(17,9-5-3-2-4-6-9)19-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3",MAKUYRKZFGSMMG-UHFFFAOYSA-N,CO[P](=O)(OC1=C(Cl)C=C(Br)C(=C1)Cl)C2=CC=CC=C2,-4.99,0.0,1,G1,396.0040000000001,5.299700000000003,85.48150000000001,20.0,3.0,0.0,7.0,4.0,106.0,2.0,0.0,0.0,2.0,35.53,135.01755037472392,2.410608615324308,664.165886448003,1,7742,training
-C-1499,"2,2',3,4,4',5,5',6-octachlorodiphenyl  ether",InChI=1S/C12H2Cl8O/c13-3-1-5(15)6(2-4(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H,PKOSPVZTRLMBSK-UHFFFAOYSA-N,ClC1=C(Cl)C=C(OC2=C(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl)C(=C1)Cl,-10.1,0.0200000000000004,2,G3,445.7710000000001,8.7061,93.038,21.0,1.0,0.0,9.0,2.0,112.0,2.0,0.0,0.0,2.0,9.23,160.0281723701212,2.576110067493981,698.9229701386387,1,7742,training
-C-1500,"2,2',3,3',4,4',5,6-octachlorodiphenyl  ether",InChI=1S/C12H2Cl8O/c13-3-1-2-4(6(15)5(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H,YHUPMPHVHYBYJE-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(OC2=C(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl)C=C1)Cl,-10.6,0.0,1,G1,445.771,8.7061,93.03799999999998,21.0,1.0,0.0,9.0,2.0,112.0,2.0,0.0,0.0,2.0,9.23,160.0281723701212,2.580101657906713,698.9229701386387,1,7742,training
-C-1501,"2,2',3,3',4,5,5',6'-octachlorodiphenyl  ether",InChI=1S/C12H2Cl8O/c13-3-1-4(14)9(18)12(8(3)17)21-6-2-5(15)7(16)11(20)10(6)19/h1-2H,MRHQOXCYYPFGEE-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(Cl)C(=C1)Cl)OC2=C(Cl)C(=C(Cl)C(=C2)Cl)Cl,-10.1,0.0,1,G1,445.7710000000001,8.7061,93.03799999999998,21.0,1.0,0.0,9.0,2.0,112.0,2.0,0.0,0.0,2.0,9.23,160.02817237012124,2.5890498289297224,701.9229701386388,1,7742,training
-C-1507,(r)-quizalofop-ethyl,"InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3",OSUHJPCHFDQAIT-UHFFFAOYSA-N,CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1,-5.97,0.0622000000000002,2,G3,372.8080000000001,4.405900000000004,97.78700000000002,26.0,6.0,0.0,7.0,6.0,134.0,3.0,0.0,0.0,3.0,70.54,155.2395924066183,1.6714281501040391,915.061112940396,1,7742,training
-C-1508,"13h-dibenzo[a,i]carbazole","InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-12,21H",IUILSTHMSGDSHQ-UHFFFAOYSA-N,[NH]1C2=C(C=CC3=C2C=CC=C3)C4=C1C5=C(C=CC=C5)C=C4,-7.41,0.0,1,G1,267.331,5.627500000000003,90.81670000000004,21.0,0.0,1.0,1.0,0.0,98.0,5.0,0.0,0.0,5.0,15.79,121.3672216674521,2.090790672227904,1041.9691570759296,1,7742,training
-C-1509,acyclovir  ester  x;  omega-acyclovir (4-morpholin-4-ylmethyl)benzoate,"InChI=1S/C20H24N6O5/c21-20-23-17-16(18(27)24-20)22-12-26(17)13-30-9-10-31-19(28)15-3-1-14(2-4-15)11-25-5-7-29-8-6-25/h1-4,12H,5-11,13H2,(H3,21,23,24,27)",JSDGCANKASDATC-UHFFFAOYSA-N,NC1=NC2=C(N=C[N]2COCCOC(=O)C3=CC=C(CN4CCOCC4)C=C3)C(=O)N1,-2.75,0.0,1,G1,428.4490000000002,0.3651000000000005,111.33360000000005,31.0,10.0,2.0,11.0,8.0,164.0,3.0,1.0,1.0,4.0,137.58999999999995,177.29028983960987,1.209594945190418,1087.6286415799657,1,7742,training
-C-1512,hexaflumuron;  consult,"InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)",RGNPBRKPHBKNKX-UHFFFAOYSA-N,FC(F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl,-5.82,0.0,1,G1,461.1450000000001,5.470200000000001,90.8839,29.0,3.0,2.0,13.0,5.0,156.0,2.0,0.0,0.0,2.0,67.43,168.0843244512787,2.1414049525014605,914.9926074768528,1,7742,training
-C-1513,bromofenoxim,"InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+",XTFNPKDYCLFGPV-OMCISZLKSA-N,OC1=C(Br)C=C(\C=N\OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1Br,-5.19,0.0,1,G1,461.0220000000001,4.146500000000002,91.47960000000002,24.0,7.0,1.0,11.0,5.0,124.0,2.0,0.0,0.0,2.0,128.10000000000002,150.6516260632809,2.25383717218694,832.5909430558812,1,7742,training
-C-1526,hexamethyleneimine;  homopiperidine;  azacycloheptane; azepane,"InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2",ZSIQJIWKELUFRJ-UHFFFAOYSA-N,C1CCCNCC1,-0.49,0.3620189771,2,G3,99.177,1.15,31.337699999999987,7.0,1.0,1.0,1.0,0.0,42.0,0.0,1.0,1.0,1.0,12.03,45.1079926298914,2.0416666666666665,23.79319390447952,1,7742,training
-C-1529,"hexamethylethane;  2,2,3,3-tetramethylbutane","InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3",OMMLUKLXGSRPHK-UHFFFAOYSA-N,CC(C)(C)C(C)(C)C,-4.87,0.0,1,G1,114.232,3.0786000000000016,38.91,8.0,0.0,0.0,0.0,0.0,50.0,0.0,0.0,0.0,0.0,0.0,53.29384582860581,4.020391543176799,55.01955000865387,1,7742,training
-C-1536,dl-isovaline;  dl-2-amino-2-methylbutanoic acid,"InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)",GCHPUFAZSONQIV-UHFFFAOYSA-N,CCC(C)(N)C(O)=O,0.38,0.0,1,G1,117.14799999999998,0.1983999999999999,30.51919999999999,8.0,2.0,2.0,3.0,2.0,48.0,0.0,0.0,0.0,0.0,63.32,48.49466603466847,3.9084966379068447,98.6017921972316,1,7742,training
-C-1537,4-heptanone;  dipropyl  ketone,"InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3",HCFAJYNVAYBARA-UHFFFAOYSA-N,CCCC(=O)CCC,-1.48,0.1061510977595406,3,G5,114.188,2.1557000000000004,34.822999999999986,8.0,1.0,0.0,1.0,4.0,48.0,0.0,0.0,0.0,0.0,17.07,51.09042581425295,3.0551722039096187,58.78707744334402,1,7742,training
-C-1541,ethambutol; emb,"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3",AEUTYOVWOVBAKS-UHFFFAOYSA-N,CCC(CO)NCCNC(CC)CO,0.57,0.0,1,G1,204.314,-0.292599999999999,58.33500000000005,14.0,4.0,4.0,4.0,9.0,86.0,0.0,0.0,0.0,0.0,64.52,86.71192192900713,3.3484664662044645,100.68962577754574,1,7742,training
-C-1551,dl-norvaline;  dl-2-aminopentanoic  acid,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",SNDPXSYFESPGGJ-UHFFFAOYSA-N,CCCC(N)C(O)=O,-0.11,0.0311054478972557,3,G5,117.14799999999998,0.1983999999999999,30.51919999999999,8.0,2.0,2.0,3.0,3.0,48.0,0.0,0.0,0.0,0.0,63.32,48.49466603466847,3.318087197283996,82.49785513558373,1,7742,training
-C-1558,3-bromocrotonic  acid (trans);  3-bromo-(e)-2-butenoic acid,"InChI=1S/C4H5BrO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",JFQJADVATLPJRF-IHWYPQMZSA-N,C\C(Br)=C\C(O)=O,-0.6,0.0,1,G1,164.986,1.3697,30.319799999999997,7.0,1.0,1.0,3.0,1.0,40.0,0.0,0.0,0.0,0.0,37.3,49.96777779671625,3.679228031962392,102.25742227201611,1,7742,training
-C-1561,"2-bromo-2,2-diethylacetamide","InChI=1S/C6H12BrNO/c1-3-6(7,4-2)5(8)9/h3-4H2,1-2H3,(H2,8,9)",ACEYAMOAGUDVAQ-UHFFFAOYSA-N,CCC(Br)(CC)C(N)=O,-1.44,0.2011999999999999,2,G3,194.072,1.4253999999999998,41.43440000000001,9.0,1.0,1.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,43.09,63.93292200251042,4.090340515801205,109.6254878262668,1,7742,training
-C-1564,dimethylglyoxime,"InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h7-8H,1-2H3/b5-3-,6-4+",JGUQDUKBUKFFRO-CIIODKQPSA-N,CC(=N\O)\C(C)=N\O,-2.16,0.0,1,G1,116.12,0.6866,29.790999999999997,8.0,4.0,2.0,4.0,1.0,46.0,0.0,0.0,0.0,0.0,65.18,47.12126684608759,4.037395826320001,112.0,1,7742,training
-C-1569,"dl-methylsuccinic  acid;  dl-2-methyl-1,4-butanedioic acid","InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",WXUAQHNMJWJLTG-UHFFFAOYSA-N,CC(CC(O)=O)C(O)=O,0.48,0.1235552867702911,3,G5,132.11499999999998,0.1818,29.05259999999999,9.0,2.0,2.0,4.0,3.0,52.0,0.0,0.0,0.0,0.0,74.6,52.110531189895525,3.632432151939845,128.919684538544,1,7742,training
-C-1570,3-iodocrotonic  acid (trans);  3-iodo-(e)-2-butenoic acid,"InChI=1S/C4H5IO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",CSDFWNXJFJAWAM-IHWYPQMZSA-N,C\C(I)=C\C(O)=O,-1.16,0.0,1,G1,211.986,1.4098000000000002,35.4128,7.0,1.0,1.0,3.0,1.0,40.0,0.0,0.0,0.0,0.0,37.3,55.36206831211853,3.679228031962392,102.25742227201611,1,7742,training
-C-1571,pentadecanoic acid,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",WQEPLUUGTLDZJY-UHFFFAOYSA-N,CCCCCCCCCCCCCCC(O)=O,-4.31,0.0,1,G1,242.40299999999996,5.162200000000004,73.33080000000007,17.0,1.0,1.0,2.0,13.0,102.0,0.0,0.0,0.0,0.0,37.3,106.80419648162189,2.914131380419206,166.3047548779843,1,7742,training
-C-1572,glycylglycine,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",YMAWOPBAYDPSLA-UHFFFAOYSA-N,NCC(=O)NCC(O)=O,0.1,0.0,1,G1,132.11899999999997,-1.8541,29.6999,9.0,3.0,3.0,5.0,3.0,52.0,0.0,0.0,0.0,0.0,92.42000000000002,51.84110820392366,3.2762115375101843,122.9811553790729,1,7742,training
-C-1573,3-methyladipic  acid,"InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)",SYEOWUNSTUDKGM-UHFFFAOYSA-N,CC(CCC(O)=O)CC(O)=O,0.09,0.04995,2,G3,160.16899999999998,0.962,38.28659999999999,11.0,2.0,2.0,4.0,5.0,64.0,0.0,0.0,0.0,0.0,74.6,64.84041541868874,3.4425479949638413,152.51956340253028,1,7742,training
-C-1580,"cycluron; 3-cyclooctyl-1,1-dimethylurea","InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)",DQZCVNGCTZLGAQ-UHFFFAOYSA-N,CN(C)C(=O)NC1CCCCCCC1,-2.26,0.059492744655686,3,G5,198.30999999999992,2.3705,58.32570000000004,14.0,1.0,1.0,3.0,1.0,82.0,0.0,1.0,1.0,1.0,32.34,86.85405897212159,2.2955379333514614,172.12634489929064,1,7742,training
-C-1586,heptadecanoic acid;  margaric acid,"InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)",KEMQGTRYUADPNZ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCC(O)=O,-4.69,0.4784358890000002,2,G3,270.45699999999994,5.9424000000000055,82.56480000000008,19.0,1.0,1.0,2.0,15.0,114.0,0.0,0.0,0.0,0.0,37.3,119.53408071041513,2.931237274494918,189.7010862108803,1,7742,training
-C-1588,"trans, trans-muconic acid;  trans, trans-1,3-butadiene-1,4-dicarboxylic acid;  trans,trans-hexa-2,4-dienedioic acid","InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+",TXXHDPDFNKHHGW-ZPUQHVIOSA-N,OC(=O)\C=C\C=C\C(O)=O,-2.85,0.0,1,G1,142.11,0.2680000000000002,33.551599999999986,10.0,2.0,2.0,4.0,3.0,54.0,0.0,0.0,0.0,0.0,74.6,57.09626723992363,3.730805714767907,167.9244971645878,1,7742,training
-C-1589,"2-hydroxy-3,3,3-trichloropropanoic acid;  beta,beta,beta-trichlorolactic  acid;","InChI=1S/C3H3Cl3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)",PBXLMODGBAXKQR-UHFFFAOYSA-N,OC(C(O)=O)C(Cl)(Cl)Cl,0.36,0.0,1,G1,193.413,0.8021,33.9326,9.0,2.0,2.0,6.0,1.0,54.0,0.0,0.0,0.0,0.0,57.53,66.12892354170357,4.040215640745235,117.96160537041904,1,7742,training
-C-1592,stearic  acid;  octadecanoic  acid,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",QIQXTHQIDYTFRH-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(O)=O,-4.98,0.8808878250072613,4,G4,284.4839999999999,6.332500000000007,87.18180000000008,20.0,1.0,1.0,2.0,16.0,120.0,0.0,0.0,0.0,0.0,37.3,125.89902282481172,2.938980066543728,201.5949030918267,1,7742,training
-C-1593,succinimide,"InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)",KZNICNPSHKQLFF-UHFFFAOYSA-N,O=C1CCC(=O)N1,0.39,0.0468846871,2,G3,99.089,-0.577,22.383699999999997,7.0,2.0,1.0,3.0,0.0,38.0,0.0,1.0,1.0,1.0,46.17,40.70115260118572,2.5537050272065858,104.8582023226588,1,7742,training
-C-1594,endo-bornyl  acetate;  endo-borneol acetate,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3",KGEKLUUHTZCSIP-UHFFFAOYSA-N,CC(=O)OC1CC2CCC1(C)C2(C)C,-3.93,0.0,1,G1,196.29,2.7643000000000013,54.78300000000005,14.0,2.0,0.0,2.0,1.0,80.0,0.0,2.0,2.0,2.0,26.3,86.01701930868443,2.225540267260561,269.49529453537843,1,7742,training
-C-1605,"1,11-undecanedicarboxylic acid;  tridecanedioic  acid;  brassylic  acid","InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)",DXNCZXXFRKPEPY-UHFFFAOYSA-N,OC(=O)CCCCCCCCCCCC(O)=O,-3.79,0.9157574408703344,3,G4,244.33099999999996,3.4467000000000017,66.05860000000004,17.0,2.0,2.0,4.0,12.0,100.0,0.0,0.0,0.0,0.0,74.6,103.03006810506844,2.984770574367184,191.46500194404416,1,7742,training
-C-1608,2-methylbenzyl  alcohol,"InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3",XPNGNIFUDRPBFJ-UHFFFAOYSA-N,CC1=CC=CC=C1CO,-1.09,0.0,1,G1,122.167,1.48732,37.1018,9.0,1.0,1.0,1.0,1.0,48.0,1.0,0.0,0.0,1.0,20.23,54.95552110048619,3.0065240073265844,193.51405299160075,1,7742,training
-C-1612,"2,6-diaminopyridine","InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)",VHNQIURBCCNWDN-UHFFFAOYSA-N,NC1=NC(=CC=C1)N,-0.08,0.0,1,G1,109.13199999999998,0.2459999999999998,33.061800000000005,8.0,3.0,2.0,3.0,0.0,42.0,1.0,0.0,0.0,1.0,64.92999999999999,47.33083249446891,3.077660437970554,167.53358594239864,1,7742,training
-C-1613,"2,3-diaminopyridine","InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",ZZYXNRREDYWPLN-UHFFFAOYSA-N,NC1=CC=CN=C1N,-1.75,0.0,1,G1,109.13200000000002,0.2460000000000001,33.0618,8.0,3.0,2.0,3.0,0.0,42.0,1.0,0.0,0.0,1.0,64.92999999999999,47.3308324944689,3.134861511345448,163.78358594239864,1,7742,training
-C-1619,vinyl stearate;  octadecanoic acid vinyl ester,"InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4H,2-3,5-19H2,1H3",AFSIMBWBBOJPJG-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCC(=O)OC=C,-6.15,0.0,1,G1,310.522,6.934600000000008,95.83500000000008,22.0,2.0,0.0,2.0,17.0,130.0,0.0,0.0,0.0,0.0,26.3,138.25861549873153,3.0227912923908065,248.09179905561007,1,7742,training
-C-1626,5-methylcytosine,"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",LRSASMSXMSNRBT-UHFFFAOYSA-N,CC1=CNC(=O)N=C1N,-1.44,0.4193787071371173,3,G5,125.131,-0.3394800000000001,34.00709999999999,9.0,3.0,2.0,4.0,0.0,48.0,1.0,0.0,0.0,1.0,71.77,51.73705399284307,3.3360928870055955,265.15077181093443,1,7742,training
-C-1627,methyl  2-allyl-2-ethylmalonurate,"InChI=1S/C10H16N2O4/c1-4-6-10(5-2,8(14)16-3)7(13)12-9(11)15/h4H,1,5-6H2,2-3H3,(H3,11,12,13,15)",GOMPBNNIROZLMY-UHFFFAOYSA-N,CCC(CC=C)(C(=O)NC(N)=O)C(=O)OC,-1.92,0.0,1,G1,228.248,0.3268000000000001,57.280100000000026,16.0,4.0,2.0,6.0,5.0,90.0,0.0,0.0,0.0,0.0,98.49,93.82199143547368,5.169947920884431,313.9408902951127,1,7742,training
-C-1630,Beta-d-Fructose,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2",BJHIKXHVCXFQLS-UHFFFAOYSA-N,OCC(O)C(O)C(O)C(=O)CO,0.32,0.0095,2,G3,180.156,-3.3772,37.199000000000005,12.0,6.0,5.0,6.0,5.0,72.0,0.0,0.0,0.0,0.0,118.22,68.69665246083639,4.07958305039934,146.97373660251156,1,7742,training
-C-1632,5-aminouracil,"InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)",BISHACNKZIBDFM-UHFFFAOYSA-N,NC1=CNC(=O)NC1=O,-2.41,0.0,1,G1,127.103,-1.3546000000000002,32.0958,9.0,3.0,3.0,5.0,0.0,48.0,1.0,0.0,0.0,1.0,91.74,49.53363397849023,3.523897718994017,310.0790534546092,1,7742,training
-C-1633,"1,2-dicyanobenzene;  phthalonitrile",InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,XQZYPMVTSDWCCE-UHFFFAOYSA-N,N#CC1=C(C=CC=C1)C#N,-2.38,0.067591440020704,3,G5,128.13399999999996,1.42996,35.872000000000014,10.0,2.0,0.0,2.0,0.0,46.0,1.0,0.0,0.0,1.0,47.58,58.94644671122761,3.284977738882917,281.76485559073006,1,7742,training
-C-1636,phenylglyoxal (monohydrate),InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H,OJUGVDODNPJEEC-UHFFFAOYSA-N,O=CC(=O)C1=CC=CC=C1,-0.74,0.0,1,G1,134.134,1.0682,36.836500000000015,10.0,2.0,0.0,2.0,2.0,50.0,1.0,0.0,0.0,1.0,34.14,58.4843315483777,2.9545807395194585,238.69432088304723,1,7742,training
-C-1638,5-chlorofuran-2-carboxylic acid,"InChI=1S/C5H3ClO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",NNTBDUTXMIMRKK-UHFFFAOYSA-N,OC(=O)C1=CC=C(Cl)O1,-1.69,0.0,1,G1,146.52899999999997,1.6312,30.677299999999995,9.0,2.0,1.0,4.0,1.0,48.0,1.0,0.0,0.0,1.0,50.44,55.84969657709186,2.977648531786832,227.8619085587166,1,7742,training
-C-1641,phthalaldehyde,InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H,ZWLUXSQADUDCSB-UHFFFAOYSA-N,O=CC1=CC=CC=C1C=O,-1.34,0.0,1,G1,134.13399999999996,1.3116,37.217000000000006,10.0,2.0,0.0,2.0,2.0,50.0,1.0,0.0,0.0,1.0,34.14,58.4843315483777,3.197160395533292,226.18943338088377,1,7742,training
-C-1642,tybamate,"InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)",PRBORDFJHHAISJ-UHFFFAOYSA-N,CCCCNC(=O)OCC(C)(CCC)COC(N)=O,-2.74,0.0,1,G1,274.36099999999993,2.4144,72.80910000000004,19.0,4.0,2.0,6.0,9.0,112.0,0.0,0.0,0.0,0.0,90.65,114.5584439403109,4.1040463281264055,283.8167820548198,1,7742,training
-C-1645,4-phenylbutyric  acid;  4-phenylbutanoic acid,"InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)",OBKXEAXTFZPCHS-UHFFFAOYSA-N,OC(=O)CCCC1=CC=CC=C1,-1.78,0.0,1,G1,164.204,2.0939,47.01580000000003,12.0,1.0,1.0,2.0,4.0,64.0,1.0,0.0,0.0,1.0,37.3,71.84692742932317,2.290572056240154,241.27530899395387,1,7742,training
-C-1646,"5,5-spirocycloheptylbarbituric  acid;  spiro-5,5-hexamethylenebarbituric acid","InChI=1S/C10H14N2O3/c13-7-10(5-3-1-2-4-6-10)8(14)12-9(15)11-7/h1-6H2,(H2,11,12,13,14,15)",RSWPVXFVQHCCCI-UHFFFAOYSA-N,O=C1NC(=O)C2(CCCCCC2)C(=O)N1,-2.98,0.094,2,G3,210.233,0.6929999999999998,51.81640000000002,15.0,3.0,2.0,5.0,0.0,82.0,0.0,2.0,2.0,2.0,75.27,87.59635841768797,2.26223122785147,294.62919048309067,1,7742,training
-C-1647,dopamine;  3-hydroxytyramine,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",VYFYYTLLBUKUHU-UHFFFAOYSA-N,NCCC1=CC(=C(O)C=C1)O,0.12,0.0,1,G1,153.18099999999998,0.5989999999999998,42.53000000000002,11.0,3.0,3.0,3.0,2.0,60.0,1.0,0.0,0.0,1.0,66.48,65.08964554969491,2.864712197425543,247.8474159248874,1,7742,training
-C-1648,propionanilide,"InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)",ZTHRQJQJODGZHV-UHFFFAOYSA-N,CCC(=O)NC1=CC=CC=C1,-1.55,0.1849999999999999,2,G3,149.19299999999998,2.0351,45.362700000000025,11.0,1.0,1.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,29.1,66.2376137463386,2.57930229200732,230.57786591623355,1,7742,training
-C-1650,5-ethyl-5-propyl-2-thiobarbituric acid,"InChI=1S/C9H14N2O2S/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3-5H2,1-2H3,(H2,10,11,12,13,14)",LMMVXCXLEUVMEE-UHFFFAOYSA-N,CCCC1(CC)C(=O)NC(=S)NC1=O,-2.8,0.0,1,G1,214.29,0.7138000000000001,56.51540000000002,14.0,3.0,2.0,5.0,3.0,78.0,0.0,1.0,1.0,1.0,58.2,88.43450560398169,2.973421401450698,268.53654161322487,1,7742,training
-C-1655,5-allyl-5-butylbarbituric  acid,"InChI=1S/C11H16N2O3/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)",RRWVWLGUQPLOMY-UHFFFAOYSA-N,CCCCC1(CC=C)C(=O)NC(=O)NC1=O,-2.17,0.0,1,G1,224.26,1.1050999999999995,58.45340000000002,16.0,3.0,2.0,5.0,5.0,88.0,0.0,1.0,1.0,1.0,75.27000000000001,94.27752865342954,2.9577347216921104,316.1213765704842,1,7742,training
-C-1657,"3,4-dimethylbenzoic  acid","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)",OPVAJFQBSDUNQA-UHFFFAOYSA-N,CC1=C(C)C=C(C=C1)C(O)=O,-3.16,0.0,1,G1,150.17699999999996,2.00164,42.87530000000002,11.0,1.0,1.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,37.3,65.48198531492656,3.1515496683060507,289.6142492178085,1,7742,training
-C-1658,"2,4-dimethylbenzoic  acid","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",BKYWPNROPGQIFZ-UHFFFAOYSA-N,CC1=CC(=C(C=C1)C(O)=O)C,-2.97,0.0,1,G1,150.17699999999996,2.00164,42.87530000000002,11.0,1.0,1.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,37.3,65.48198531492656,3.1960696621259204,289.61424921780844,1,7742,training
-C-1659,"2,5-dimethylbenzoic  acid","InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",XZRHNAFEYMSXRG-UHFFFAOYSA-N,CC1=CC(=C(C)C=C1)C(O)=O,-2.92,0.0,1,G1,150.177,2.00164,42.87530000000002,11.0,1.0,1.0,2.0,1.0,58.0,1.0,0.0,0.0,1.0,37.3,65.48198531492656,3.232208870305491,289.6142492178085,1,7742,training
-C-1660,4-amino-n-methyl-benzamide,"InChI=1S/C8H10N2O/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3,(H,10,11)",XAGFYNSCWICYPA-UHFFFAOYSA-N,CNC(=O)C1=CC=C(N)C=C1,-1.24,0.0,1,G1,150.181,0.6284000000000001,44.24460000000001,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,55.120000000000005,65.21256232895469,2.8953480359887567,253.2994975838911,1,7742,training
-C-1661,4-isothiocyanatophenol,"InChI=1S/C7H5NOS/c9-7-3-1-6(2-4-7)8-5-10/h1-4,9H",HIPHYBWWZWRZOV-UHFFFAOYSA-N,OC1=CC=C(C=C1)N=C=S,-2.67,0.0,1,G1,151.19,2.1265,42.792800000000014,10.0,3.0,1.0,3.0,1.0,50.0,1.0,0.0,0.0,1.0,32.59,63.844681719154586,2.9960277321018163,261.43952526087224,1,7742,training
-C-1662,5-butyl-5-ethyl-2-thiobarbituric acid,"InChI=1S/C10H16N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",GRNZOXPRBXDLPY-UHFFFAOYSA-N,CCCCC1(CC)C(=O)NC(=S)NC1=O,-3.14,0.0,1,G1,228.317,1.1039,61.132400000000025,15.0,3.0,2.0,5.0,4.0,84.0,0.0,1.0,1.0,1.0,58.2,94.7994477183783,2.891339554138367,281.79751372176526,1,7742,training
-C-1663,3-isothiocyanatophenol,"InChI=1S/C7H5NOS/c9-7-3-1-2-6(4-7)8-5-10/h1-4,9H",BWZDLMGVEVSNBI-UHFFFAOYSA-N,OC1=CC=CC(=C1)N=C=S,-1.99,0.0,1,G1,151.19,2.1265,42.792800000000014,10.0,3.0,1.0,3.0,1.0,50.0,1.0,0.0,0.0,1.0,32.59,63.844681719154586,3.061972168711611,278.6895252608723,1,7742,training
-C-1666,5-methylbarbituric acid,"InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)",GOMAEJQBTWAPAN-UHFFFAOYSA-N,CC1C(=O)NC(=O)NC1=O,-1.13,0.0,1,G1,142.11399999999998,-1.0115,30.84539999999999,10.0,3.0,2.0,5.0,0.0,54.0,0.0,1.0,1.0,1.0,75.27000000000001,56.77747899923413,2.756446107809259,190.93860295089596,1,7742,training
-C-1667,"3,6-dimethylpiperazine-2,5-dione","InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)",WWISPHBAYBECQZ-UHFFFAOYSA-N,CC1NC(=O)C(C)NC1=O,-0.75,0.0,1,G1,142.158,-0.9906,35.209399999999995,10.0,2.0,2.0,4.0,0.0,56.0,0.0,1.0,1.0,1.0,58.2,58.98089901358698,2.631435737817297,158.5866297400412,1,7742,training
-C-1672,benzoylformic  acid;  phenylglyoxylic  acid,"InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)",FAQJJMHZNSSFSM-UHFFFAOYSA-N,OC(=O)C(=O)C1=CC=CC=C1,-0.37,0.0,1,G1,150.13299999999998,0.9539,38.40830000000002,11.0,2.0,1.0,3.0,2.0,56.0,1.0,0.0,0.0,1.0,54.37,63.27856530057372,2.9479803431399967,276.6484617329528,1,7742,training
-C-1674,3-cyanobenzoic  acid,"InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)",GYLKKXHEIIFTJH-UHFFFAOYSA-N,OC(=O)C1=CC(=CC=C1)C#N,-2.63,0.0,1,G1,147.13299999999998,1.2564799999999998,38.11630000000001,11.0,2.0,1.0,3.0,1.0,54.0,1.0,0.0,0.0,1.0,61.09,63.50962288199867,3.13284260420202,325.1090974511937,1,7742,training
-C-1677,5-ethyl-5-pentyl-2-thiobarbituric  acid,"InChI=1S/C11H18N2O2S/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16)",SVRNITUASJCBQJ-UHFFFAOYSA-N,CCCCCC1(CC)C(=O)NC(=S)NC1=O,-3.71,0.0,1,G1,242.344,1.494,65.74940000000004,16.0,3.0,2.0,5.0,5.0,90.0,0.0,1.0,1.0,1.0,58.2,101.1643898327749,2.788484477314955,295.106423438976,1,7742,training
-C-1678,n-(hydroxymethyl)thiobenzamide,"InChI=1S/C8H9NOS/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)",ULLWVDKMTKASGV-UHFFFAOYSA-N,OCNC(=S)C1=CC=CC=C1,-1.14,0.0,1,G1,167.233,0.9015,48.36350000000002,11.0,2.0,2.0,3.0,2.0,58.0,1.0,0.0,0.0,1.0,32.26,70.86416353129911,2.6930079504145,235.10719092921437,1,7742,training
-C-1680,4-(3-adamantan-1-ylureido)butanoic acid,"InChI=1S/C15H24N2O3/c18-13(19)2-1-3-16-14(20)17-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,1-9H2,(H,18,19)(H2,16,17,20)",NJUKVGCFDZUOHB-UHFFFAOYSA-N,OC(=O)CCCNC(=O)N[C]12C[CH]3[CH2]C([CH2][CH](C3)C1)C2,-1.6,0.0,1,G1,280.36800000000005,2.1191999999999998,74.30720000000004,20.0,2.0,3.0,5.0,5.0,112.0,0.0,4.0,4.0,4.0,78.43,119.047949488294,1.4741430439964591,372.6385939680242,1,7742,training
-C-1681,3-methylsalicylic acid; 2-hydroxy-3-methylbenzoic acid,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",WHSXTWFYRGOBGO-UHFFFAOYSA-N,CC1=CC=CC(=C1O)C(O)=O,-2.04,0.0,1,G1,152.149,1.3988200000000002,39.80310000000001,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,57.53,63.91127695272596,3.273580821537543,291.3886867286258,1,7742,training
-C-1682,6-methylsalicylic acid; 2-hydroxy-6-methylbenzoic acid,"InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",HCJMNOSIAGSZBM-UHFFFAOYSA-N,CC1=CC=CC(=C1C(O)=O)O,-2.04,0.0,1,G1,152.149,1.39882,39.80310000000001,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,57.53,63.91127695272596,3.318913173486668,271.1386867286258,1,7742,training
-C-1685,vamidothion,"InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)",LESVOLZBIFDZGS-UHFFFAOYSA-N,CNC(=O)C(C)SCCS[P](=O)(OC)OC,0.54,0.302,2,G3,287.343,1.9882,70.06920000000004,16.0,6.0,1.0,8.0,8.0,96.0,0.0,0.0,0.0,0.0,64.63000000000001,104.69006566146822,3.7569931470473055,256.42286534333687,1,7742,training
-C-1689,5-ethyl-5-hexyl-2-thiobarbituric  acid,"InChI=1S/C12H20N2O2S/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)",MWKKOAYCASKCLO-UHFFFAOYSA-N,CCCCCCC1(CC)C(=O)NC(=S)NC1=O,-4.08,0.0,1,G1,256.37100000000004,1.8841,70.36640000000003,17.0,3.0,2.0,5.0,6.0,96.0,0.0,1.0,1.0,1.0,58.2,107.5293319471715,2.6810184590014075,308.4673182926019,1,7742,training
-C-1690,"5,5-spirononamethylenebarbituric acid","InChI=1S/C13H20N2O3/c16-10-13(11(17)15-12(18)14-10)8-6-4-2-1-3-5-7-9-13/h1-9H2,(H2,14,15,16,17,18)",JXEFLYKRWPXVBB-UHFFFAOYSA-N,O=C1NC(=O)C2(CCCCCCCCC2)C(=O)N1,-4.59,0.0,1,G1,252.31399999999996,1.8633,65.66740000000003,18.0,3.0,2.0,5.0,0.0,100.0,0.0,2.0,2.0,2.0,75.27,106.6911847608778,2.1472726242989704,333.2478573741116,1,7742,training
-C-1692,"2,4-dihydroxybenzoic  acid;  beta-resorcylic  acid","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",UIAFKZKHHVMJGS-UHFFFAOYSA-N,OC(=O)C1=CC=C(O)C=C1O,-1.41,0.008,2,G3,154.12099999999998,0.7959999999999998,36.730900000000005,11.0,3.0,3.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,77.76,62.34056859052537,3.1960696621259195,292.492089776386,1,7742,training
-C-1693,"3-isobutylpiperazine-2,5-dione","InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11)",VQFHWKRNHGHZTK-UHFFFAOYSA-N,CC(C)CC1NC(=O)CNC1=O,-1.25,0.0,1,G1,170.212,-0.3529000000000004,44.395400000000016,12.0,2.0,2.0,4.0,2.0,68.0,0.0,1.0,1.0,1.0,58.2,71.7107832423802,2.489865723076995,201.23454122869492,1,7742,training
-C-1697,"5-phenyl-2,4-pentadienoic  acid","InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)/b8-4+,9-5+",FEIQOMCWGDNMHM-KBXRYBNXSA-N,OC(=O)/C=C/C=C/C1=CC=CC=C1,-3.64,0.0,1,G1,174.199,2.3406,52.25180000000002,13.0,1.0,1.0,2.0,3.0,66.0,1.0,0.0,0.0,1.0,37.3,76.83266347935127,2.5487351932320186,323.2033324368505,1,7742,training
-C-1700,1-ethoxy-4-isothiocyanatobenzene,"InChI=1S/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3",REEKOMRZYJXXNR-UHFFFAOYSA-N,CCOC1=CC=C(C=C1)N=C=S,-4.26,0.0,1,G1,179.24399999999997,2.819600000000001,52.297000000000025,12.0,3.0,0.0,3.0,3.0,62.0,1.0,0.0,0.0,1.0,21.59,76.89387742525867,2.774561258221806,287.90177445528485,1,7742,training
-C-1703,n-hydroxymethyl-4-methoxybenzamide,"InChI=1S/C9H11NO3/c1-13-8-4-2-7(3-5-8)9(12)10-6-11/h2-5,11H,6H2,1H3,(H,10,12)",UFEJBJDMZBIZLV-UHFFFAOYSA-N,COC1=CC=C(C=C1)C(=O)NCO,-1.22,0.0,1,G1,181.191,0.3747999999999998,47.54600000000002,13.0,3.0,2.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,58.56,76.1453927280415,2.73546934370172,281.41621774863245,1,7742,training
-C-1705,"(z)-3-chloro-(e)-3-phenylpropenoic acid (cis-cl, trans-c6h5)","InChI=1S/C9H7ClO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6-",SYLUOHMELSXJDK-VURMDHGXSA-N,OC(=O)/C=C(Cl)/C1=CC=CC=C1,-2.77,0.0,1,G1,182.60600000000005,2.3509,47.907800000000016,12.0,1.0,1.0,3.0,2.0,62.0,1.0,0.0,0.0,1.0,37.3,75.09564850962398,2.925509977656685,303.5643909481187,1,7742,training
-C-1706,n-hydroxymethyl-3-methoxybenzamide,"InChI=1S/C9H11NO3/c1-13-8-4-2-3-7(5-8)9(12)10-6-11/h2-5,11H,6H2,1H3,(H,10,12)",OVYQBYCEGNAQGH-UHFFFAOYSA-N,COC1=CC=CC(=C1)C(=O)NCO,-1.29,0.0,1,G1,181.191,0.3747999999999998,47.54600000000002,13.0,3.0,2.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,58.56,76.1453927280415,2.8175715448391285,298.6662177486324,1,7742,training
-C-1710,4-hexylbenzoic acid,"InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)",CPEPWESLFZVUEP-UHFFFAOYSA-N,CCCCCCC1=CC=C(C=C1)C(O)=O,-3.65,0.0,1,G1,206.285,3.507600000000002,61.24730000000004,15.0,1.0,1.0,2.0,6.0,82.0,1.0,0.0,0.0,1.0,37.3,90.94175377251302,2.393048245233313,300.8169210485757,1,7742,training
-C-1712,8-methylpurine,"InChI=1S/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)",UZQYFLWZKIMYKS-UHFFFAOYSA-N,CC1=NC2=C([NH]1)C=NC=N2,-0.41,0.0135499999999999,2,G3,134.14199999999997,0.6613199999999998,36.4207,10.0,3.0,1.0,4.0,0.0,50.0,2.0,0.0,0.0,2.0,54.46,57.34611412948262,2.876510166944625,318.2753028763377,1,7742,training
-C-1713,4-bromophenyl  isothiocyanate;  4-isothiocyanatobromobenzene,InChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H,XQACWEBGSZBLRG-UHFFFAOYSA-N,BrC1=CC=C(C=C1)N=C=S,-4.27,0.0,1,G1,214.087,3.1834000000000007,48.82800000000001,10.0,2.0,0.0,3.0,1.0,50.0,1.0,0.0,0.0,1.0,12.36,72.91799557259993,2.9960277321018163,261.43952526087224,1,7742,training
-C-1718,4-acetylphenyl  isothiocyanate;  1-acetyl-4-isothiocyanatobenzene,"InChI=1S/C9H7NOS/c1-7(11)8-2-4-9(5-3-8)10-6-12/h2-5H,1H3",KAKXOESNHIUYJT-UHFFFAOYSA-N,CC(=O)C1=CC=C(C=C1)N=C=S,-4.02,0.0,1,G1,177.22799999999995,2.623500000000001,51.13250000000002,12.0,3.0,0.0,3.0,2.0,60.0,1.0,0.0,0.0,1.0,29.43,75.94185429579555,2.999189730319975,315.0510974249072,1,7742,training
-C-1720,8-aminopurine,"InChI=1S/C5H5N5/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H3,6,7,8,9,10)",IKZRFGGARFKJOA-UHFFFAOYSA-N,NC1=NC2=C([NH]1)N=CN=C2,-2.43,0.0,1,G1,135.13,-0.0649000000000001,36.0961,10.0,4.0,2.0,5.0,0.0,50.0,2.0,0.0,0.0,2.0,80.48,56.32106271209872,2.876510166944625,318.56579693179106,1,7742,training
-C-1721,2-mercaptocinnamic  acid;  2-mercapto-3-phenylpropenoic acid,"InChI=1S/C9H8O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)/b8-6-",NAEHAPZYAHRUTE-VURMDHGXSA-N,OC(=O)/C(S)=C/C1=CC=CC=C1,-2.96,0.0,1,G1,180.228,2.0419,51.04080000000002,12.0,2.0,2.0,3.0,2.0,62.0,1.0,0.0,0.0,1.0,37.3,75.94744894614404,2.88538509236744,303.5643909481187,1,7742,training
-C-1722,2-mercapto-3-phenylpropionic  acid;  2-mercapto-3-phenylpropanoic acid,"InChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)",HGIOOMCLOWLFTJ-UHFFFAOYSA-N,OC(=O)C(S)CC1=CC=CC=C1,-1.56,0.0,1,G1,182.24400000000003,1.6121,50.555800000000026,12.0,2.0,2.0,3.0,3.0,64.0,1.0,0.0,0.0,1.0,37.3,76.63705197832829,2.5846040823975205,258.4908622767174,1,7742,training
-C-1727,4-(4-chlorophenoxy)butyric acid;  4-(4-chlorophenoxy)butanoic acid,"InChI=1S/C10H11ClO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)",SIYAHZSHQIPQLY-UHFFFAOYSA-N,OC(=O)CCCOC1=CC=C(Cl)C=C1,-3.29,0.0,1,G1,214.648,2.583600000000001,53.81680000000003,14.0,2.0,1.0,4.0,5.0,76.0,1.0,0.0,0.0,1.0,46.53,87.26373888571173,2.24592650449462,294.74034991738114,1,7742,training
-C-1729,"2,3-pyridinedicarboxylic  acid;  quinolinic  acid","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",GJAWHXHKYYXBSV-UHFFFAOYSA-N,OC(=O)C1=CC=CN=C1C(O)=O,-1.48,0.1492,2,G3,167.11999999999998,0.478,38.1556,12.0,3.0,2.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,87.49000000000001,67.29244703371624,3.267076195703771,300.933190204761,1,7742,training
-C-1730,n-piperidin-1-ylmethylbenzamide,"InChI=1S/C13H18N2O/c16-13(12-7-3-1-4-8-12)14-11-15-9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-11H2,(H,14,16)",ATCWBLHLEMDUCP-UHFFFAOYSA-N,O=C(NCN1CCCCC1)C2=CC=CC=C2,-2.15,0.0,1,G1,218.3,1.8598,64.19920000000003,16.0,2.0,1.0,3.0,3.0,86.0,1.0,1.0,1.0,2.0,32.34,96.4513847205992,1.791529741388548,331.0456475701924,1,7742,training
-C-1731,4-acetylphenyl acetate;  acetic acid 4-acetylphenyl ester;  4-acetoxyacetophenone,"InChI=1S/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3",SMIOEQSLJNNKQF-UHFFFAOYSA-N,CC(=O)OC1=CC=C(C=C1)C(C)=O,-1.52,0.0,1,G1,178.18699999999998,1.8145,47.755500000000026,13.0,3.0,0.0,3.0,2.0,68.0,1.0,0.0,0.0,1.0,43.370000000000005,76.3277610066778,2.809454194164694,324.5280242886601,1,7742,training
-C-1734,4-acetoxybenzamide;  4-carbamoylphenyl  acetate,"InChI=1S/C9H9NO3/c1-6(11)13-8-4-2-7(3-5-8)9(10)12/h2-5H,1H3,(H2,10,12)",BFASOGCHMDYMBM-UHFFFAOYSA-N,CC(=O)OC1=CC=C(C=C1)C(N)=O,-1.64,0.0,1,G1,179.17499999999998,0.7108000000000001,46.268900000000016,13.0,3.0,1.0,4.0,2.0,68.0,1.0,0.0,0.0,1.0,69.39,75.30270958929391,2.809454194164694,329.21798022455295,1,7742,training
-C-1735,1-acetyl-5-fluorouracil,"InChI=1S/C6H5FN2O3/c1-3(10)9-2-4(7)5(11)8-6(9)12/h2H,1H3,(H,8,11,12)",OVGDAVVFKDPXIC-UHFFFAOYSA-N,CC(=O)N1C=C(F)C(=O)NC1=O,-0.6,0.0,1,G1,172.115,-0.6642000000000001,37.5812,12.0,4.0,1.0,6.0,0.0,64.0,1.0,0.0,0.0,1.0,71.93,65.46065649983608,3.542028922207896,431.15471776467217,1,7742,training
-C-1736,3-nitrophenyl  isothiocyanate;  3-isothiocyanatonitrobenzene,InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H,OEZXLKSZOAWNJU-UHFFFAOYSA-N,[O-][N+](=O)C1=CC=CC(=C1)N=C=S,-3.55,0.0,1,G1,180.188,2.3291000000000004,47.78240000000002,12.0,4.0,0.0,5.0,2.0,60.0,1.0,0.0,0.0,1.0,55.5,73.70342368945838,3.113793063513397,340.9289379834848,1,7742,training
-C-1737,3-(2-aminoethyl)indole;  tryptamine,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",APJYDQYYACXCRM-UHFFFAOYSA-N,NCCC1=C[NH]C2=C1C=CC=C2,-3.3,0.0,1,G1,160.22,1.6691,51.05710000000002,12.0,1.0,2.0,2.0,2.0,62.0,2.0,0.0,0.0,2.0,41.81,71.3920029980524,2.548405447239309,375.9739569094373,1,7742,training
-C-1739,3-acetyl-5-fluorouracil,"InChI=1S/C6H5FN2O3/c1-3(10)9-5(11)4(7)2-8-6(9)12/h2H,1H3,(H,8,12)",JUZNVIUTDSYVKA-UHFFFAOYSA-N,CC(=O)N1C(=O)NC=C(F)C1=O,-0.6,0.0,1,G1,172.11499999999998,-0.6641999999999999,37.5812,12.0,4.0,1.0,6.0,0.0,64.0,1.0,0.0,0.0,1.0,71.93,65.46065649983608,3.66530693544916,431.15471776467217,1,7742,training
-C-1743,"1,3-diisothiocyanatobenzene",InChI=1S/C8H4N2S2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H,BOLANQNHTGVOMY-UHFFFAOYSA-N,S=C=NC1=CC=CC(=C1)N=C=S,-4.7,0.0,1,G1,192.268,3.1552000000000007,55.814000000000014,12.0,4.0,0.0,4.0,2.0,58.0,1.0,0.0,0.0,1.0,24.72,80.66949281442018,3.1057803517784937,341.1491796772765,1,7742,training
-C-1746,2-[(3-hydroxyphenyl)hydrazono]malononitrile,"InChI=1S/C9H6N4O/c10-5-8(6-11)13-12-7-2-1-3-9(14)4-7/h1-4,12,14H",XPHHWVZARKXKST-UHFFFAOYSA-N,OC1=CC=CC(=C1)NN=C(C#N)C#N,-2.95,0.0,1,G1,186.174,1.2072599999999998,50.39050000000001,14.0,5.0,2.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,92.2,80.52094326752338,2.7727830600041523,422.8605557594952,1,7742,training
-C-1747,2-methoxypurine,"InChI=1S/C6H6N4O/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)",HKCXKNGHGLCFHK-UHFFFAOYSA-N,COC1=NC2=C([NH]C=N2)C=N1,-1.48,0.0,1,G1,150.14100000000002,0.3614999999999997,38.23570000000001,11.0,4.0,1.0,5.0,1.0,56.0,2.0,0.0,0.0,2.0,63.69,62.45965935898949,2.667545348456607,369.3747186851701,1,7742,training
-C-1748,fenethcarb,"InChI=1S/C12H17NO2/c1-4-9-6-10(5-2)8-11(7-9)15-12(14)13-3/h6-8H,4-5H2,1-3H3,(H,13,14)",HUNDISMVCBSIKO-UHFFFAOYSA-N,CCC1=CC(=CC(=C1)OC(=O)NC)CC,-3.32,0.0,1,G1,207.273,2.5296000000000003,60.28170000000004,15.0,2.0,1.0,3.0,3.0,82.0,1.0,0.0,0.0,1.0,38.33,90.44598531903527,2.909983962315807,325.22539782717354,1,7742,training
-C-1751,ethyl  vanillate; 4-hydroxy-3-methoxybenzoic acid ethyl ester; vanillic acid ethyl ester,"InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3",MWAYRGBWOVHDDZ-UHFFFAOYSA-N,CCOC(=O)C1=CC(=C(O)C=C1)OC,-1.72,0.0,1,G1,196.202,1.5774999999999997,50.61530000000003,14.0,4.0,1.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,55.760000000000005,82.07401788833694,2.9407949708085868,332.8939251082797,1,7742,training
-C-1752,1-acetylamino-3-isothiocyanatobenzene,"InChI=1S/C9H8N2OS/c1-7(12)11-9-4-2-3-8(5-9)10-6-13/h2-5H,1H3,(H,11,12)",HLWVGQKSSIHUAX-UHFFFAOYSA-N,CC(=O)NC1=CC=CC(=C1)N=C=S,-3.53,0.0,1,G1,192.243,2.3793000000000006,55.43170000000001,13.0,3.0,1.0,4.0,2.0,66.0,1.0,0.0,0.0,1.0,41.46,81.49171647940358,2.907432168918415,369.6323805179055,1,7742,training
-C-1753,6-methoxypurine,"InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",GOILPRCCOREWQE-UHFFFAOYSA-N,COC1=NC=NC2=C1[NH]C=N2,-1.53,0.0,1,G1,150.14100000000002,0.3614999999999999,38.23570000000001,11.0,4.0,1.0,5.0,1.0,56.0,2.0,0.0,0.0,2.0,63.690000000000005,62.4596593589895,2.785299005170452,369.3747186851701,1,7742,training
-C-1755,8-hydroxymethylpurine,"InChI=1S/C6H6N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1,3,11H,2H2,(H,7,8,9,10)",NFZTXJKXCFQRGN-UHFFFAOYSA-N,OCC1=NC2=C([NH]1)C=NC=N2,-1.52,0.0,1,G1,150.14100000000002,-0.1548,37.60650000000001,11.0,4.0,2.0,5.0,1.0,56.0,2.0,0.0,0.0,2.0,74.69,62.14034788167862,2.686518364999409,336.3747186851702,1,7742,training
-C-1756,4-(methoxycarbonyl)acetanilide;  4-acetylaminobenzoic acid methyl ester,"InChI=1S/C10H11NO3/c1-7(12)11-9-5-3-8(4-6-9)10(13)14-2/h3-6H,1-2H3,(H,11,12)",QKWTXJSLAZKYGV-UHFFFAOYSA-N,COC(=O)C1=CC=C(NC(C)=O)C=C1,-1.9,0.0,1,G1,193.202,1.4315999999999998,52.08520000000002,14.0,3.0,1.0,4.0,2.0,74.0,1.0,0.0,0.0,1.0,55.4,81.87762319028587,2.779704303124595,342.88967288700354,1,7742,training
-C-1758,7-methylpteridine,"InChI=1S/C7H6N4/c1-5-2-9-6-3-8-4-10-7(6)11-5/h2-4H,1H3",KOCYTWBTXZOUFS-UHFFFAOYSA-N,CC1=NC2=C(C=NC=N2)N=C1,-0.01,0.4145870261142071,3,G5,146.153,0.7282199999999999,39.865000000000016,11.0,4.0,0.0,4.0,0.0,54.0,2.0,0.0,0.0,2.0,51.56,63.35660168941482,2.8289012156206965,384.85228689314886,1,7742,training
-C-1762,"4,6-di(isopropylamino)-1,3,5-triazine-2(1h)-one;   ""hydroxypropazine""","InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",RUOTUMSRCIMLJK-UHFFFAOYSA-N,CC(C)NC1=NC(=NC(=O)N1)NC(C)C,-2.81,0.0,1,G1,211.26900000000003,0.8054999999999997,60.17010000000002,15.0,5.0,3.0,6.0,4.0,84.0,1.0,0.0,0.0,1.0,82.7,88.54124621597599,2.8951533683716377,339.76060763743527,1,7742,training
-C-1763,2-[(4-chlorophenyl)hydrazono]malononitrile,"InChI=1S/C9H5ClN4/c10-7-1-3-8(4-2-7)13-14-9(5-11)6-12/h1-4,13H",LLQAOIITXFNWED-UHFFFAOYSA-N,ClC1=CC=C(NN=C(C#N)C#N)C=C1,-4.36,0.0,1,G1,204.62,2.15506,53.73570000000001,14.0,4.0,1.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,71.97,86.02997574220903,2.726576473281853,405.61055575949536,1,7742,training
-C-1767,"butane-1,2,3,4-tetracarboxylic  acid","InChI=1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)",GGAUUQHSCNMCAU-UHFFFAOYSA-N,OC(=O)CC(C(CC(O)=O)C(O)=O)C(O)=O,-0.18,0.0,1,G1,234.16,-0.6625999999999994,46.757200000000005,16.0,4.0,4.0,8.0,7.0,90.0,0.0,0.0,0.0,0.0,149.2,89.11686923756493,4.933499278619151,288.0,1,7742,training
-C-1768,4-hydroxyisophthalic  acid,"InChI=1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)",BCEQKAQCUWUNML-UHFFFAOYSA-N,OC(=O)C1=CC=C(O)C(=C1)C(O)=O,-1.78,0.50165,2,G2,182.131,0.7886,42.025400000000005,13.0,3.0,3.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,94.83,72.86703280496575,3.267052212361691,368.797177554286,1,7742,training
-C-1769,methyl 4-acetoxybenzoate;  4-acetoxybenzoic acid methyl ester,"InChI=1S/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H3",PGJQPLVEUVHSFQ-UHFFFAOYSA-N,COC(=O)C1=CC=C(OC(C)=O)C=C1,-2.5,0.0,1,G1,194.186,1.3985,49.09050000000003,14.0,4.0,0.0,4.0,2.0,74.0,1.0,0.0,0.0,1.0,52.6,81.4413062361847,2.779704303124595,339.644560389167,1,7742,training
-C-1772,7-aminopteridine,"InChI=1S/C6H5N5/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,(H2,7,8,10,11)",KJVGXOHRFWZQJB-UHFFFAOYSA-N,NC1=NC2=C(C=NC=N2)N=C1,-2.31,0.0,1,G1,147.141,0.0019999999999998,39.540400000000005,11.0,5.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,77.58,62.33155027203094,2.8289012156206965,385.3843558687884,1,7742,training
-C-1773,6-aminopteridine,"InChI=1S/C6H5N5/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,(H2,7,11)",YJYIDNNTUMEKSG-UHFFFAOYSA-N,NC1=NC2=C(N=CN=C2)N=C1,-2.34,0.0,1,G1,147.141,0.002,39.540400000000005,11.0,5.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,77.58,62.33155027203094,2.8289012156206965,385.3843558687884,1,7742,training
-C-1775,n-butanoyl-n'-isonicotinoylhydrazine,"InChI=1S/C10H13N3O2/c1-2-3-9(14)12-13-10(15)8-4-6-11-7-5-8/h4-7H,2-3H2,1H3,(H,12,14)(H,13,15)",CHJCAPPVUWJTCJ-UHFFFAOYSA-N,CCCC(=O)NNC(=O)C1=CC=NC=C1,-0.32,0.0,1,G1,207.233,0.6426999999999995,54.75390000000002,15.0,3.0,2.0,5.0,3.0,80.0,1.0,0.0,0.0,1.0,71.09,87.8686662599651,2.404221436579065,337.7805543891172,1,7742,training
-C-1777,4-ureidophenyl  acetate;  acetic acid 4-ureidophenyl ester,"InChI=1S/C9H10N2O3/c1-6(12)14-8-4-2-7(3-5-8)11-9(10)13/h2-5H,1H3,(H3,10,11,13)",RHNWGZJHWWJART-UHFFFAOYSA-N,CC(=O)OC1=CC=C(NC(N)=O)C=C1,-2.49,0.0,1,G1,194.19,1.1025,50.95710000000002,14.0,3.0,2.0,5.0,2.0,74.0,1.0,0.0,0.0,1.0,81.41999999999999,80.85257177290197,2.679983362198753,310.57962882289627,1,7742,training
-C-1778,"2-hydroxyisophthalic acid; 2-hydroxy-1,3-benzenedicarboxylic acid","InChI=1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)",WVDGHGISNBRCAO-UHFFFAOYSA-N,OC(=O)C1=C(O)C(=CC=C1)C(O)=O,-2.11,0.0,1,G1,182.131,0.7886,42.02540000000001,13.0,3.0,3.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,94.83,72.86703280496575,3.3454419708109926,336.54717755428595,1,7742,training
-C-1780,"2,6-diaminopurine","InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)",MSSXOMSJDRHRMC-UHFFFAOYSA-N,NC1=NC2=C(N=C[NH]2)C(=N1)N,-1.8,0.0,1,G1,150.14499999999998,-0.4827000000000003,40.50849999999999,11.0,5.0,3.0,6.0,0.0,56.0,2.0,0.0,0.0,2.0,106.5,61.66095340911144,2.906594668141501,390.7720147232831,1,7742,training
-C-1781,"4-diethylamino-6-ethylamino-1,3,5-triazine-2(1h)-one;   ""hydroxytrietazine""","InChI=1S/C9H17N5O/c1-4-10-7-11-8(13-9(15)12-7)14(5-2)6-3/h4-6H2,1-3H3,(H2,10,11,12,13,15)",XLEPYYLPBFNICY-UHFFFAOYSA-N,CCNC1=NC(=NC(=O)N1)N(CC)CC,-3.64,0.0,1,G1,211.269,0.4428999999999996,60.37740000000002,15.0,5.0,2.0,6.0,5.0,84.0,1.0,0.0,0.0,1.0,73.91,88.75121770257132,3.016142116173485,357.7654908716174,1,7742,training
-C-1782,3-iodophenyl  isothiocyanate;  3-isothiocyanatoiodobenzene,InChI=1S/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H,LKCSXVAACHUTGC-UHFFFAOYSA-N,IC1=CC=CC(=C1)N=C=S,-4.68,0.0,1,G1,261.087,3.0255,53.845000000000006,10.0,2.0,0.0,3.0,1.0,50.0,1.0,0.0,0.0,1.0,12.36,78.31228608800221,3.061972168711611,278.6895252608723,1,7742,training
-C-1783,4-aminopteridine,"InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",VFATYAVSACUHHG-UHFFFAOYSA-N,NC1=NC=NC2=C1N=CC=N2,-2.31,0.0,1,G1,147.141,0.0019999999999998,39.540400000000005,11.0,5.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,77.58,62.33155027203093,2.91316116360486,380.1343558687884,1,7742,training
-C-1786,7-pteridinone;  8h-pteridin-7-one,"InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)",OOIPDYWPGUHUJW-UHFFFAOYSA-N,O=C1NC2=C(C=NC=N2)N=C1,-2.12,0.0,1,G1,148.125,-0.2869000000000001,37.953700000000005,11.0,4.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,71.53,61.15318167506199,2.9353507979720246,435.53037088475946,1,7742,training
-C-1787,6-pteridinone;  5h-pteridin-6-one,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",ZUPDDKRJOMELAZ-UHFFFAOYSA-N,O=C1NC2=C(N=CN=C2)N=C1,-2.71,0.0,1,G1,148.125,-0.2868999999999999,37.953700000000005,11.0,4.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,71.53,61.15318167506199,2.9353507979720246,435.53037088475946,1,7742,training
-C-1789,2-pteridinone,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",VWXIHLCLIOQWRA-UHFFFAOYSA-N,O=C1NC2=C(C=N1)N=CC=N2,-2.0,0.0265,2,G3,148.125,-0.2869000000000001,37.953700000000005,11.0,4.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,71.53,61.15318167506198,2.935350797972025,435.53037088475946,1,7742,training
-C-1790,3-hydroxyphthalic acid,"InChI=1S/C8H6O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)(H,12,13)",MNUOZFHYBCRUOD-UHFFFAOYSA-N,OC(=O)C1=CC=CC(=C1C(O)=O)O,-2.11,0.0,1,G1,182.131,0.7886,42.025400000000005,13.0,3.0,3.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,94.83,72.86703280496575,3.427344204506424,368.797177554286,1,7742,training
-C-1791,4-ethoxycarbonylphenyl isothiocyanate;  4-isothiocyanatobenzoic acid ethyl ester,"InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3",MLOJHUCMCKBDLV-UHFFFAOYSA-N,CCOC(=O)C1=CC=C(C=C1)N=C=S,-4.05,0.0,1,G1,207.254,2.597600000000001,57.08450000000002,14.0,4.0,0.0,4.0,3.0,72.0,1.0,0.0,0.0,1.0,38.66,87.42034163969903,2.821459128052013,366.2133176285556,1,7742,training
-C-1792,"2-chloro-4-isopropylamino-6-propylamino-1,3,5-triazine","InChI=1S/C9H16ClN5/c1-4-5-11-8-13-7(10)14-9(15-8)12-6(2)3/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",ZVPGYHKLHJKWML-UHFFFAOYSA-N,CCCNC1=NC(=NC(=N1)Cl)NC(C)C,-3.74,0.0,1,G1,229.715,2.1672,62.376400000000025,15.0,5.0,2.0,6.0,5.0,84.0,1.0,0.0,0.0,1.0,62.73,94.68299034281392,2.7502607627255,315.37105540415854,1,7742,training
-C-1793,isoguanine;  6-amino-3h-purin-2-one,"InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)",DRAVOWXCEBXPTN-UHFFFAOYSA-N,NC1=NC(=O)NC2=C1N=C[NH]2,-3.38,0.0105000000000001,2,G3,151.12900000000002,-0.7716000000000003,38.92179999999999,11.0,4.0,3.0,6.0,0.0,56.0,2.0,0.0,0.0,2.0,100.45,60.4825848121425,3.0196561210532726,441.3146575841347,1,7742,training
-C-1794,"purine-2,8-dione","InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)",PRUGQYWGIVNHEM-UHFFFAOYSA-N,O=C1NC2=C(N1)C=NC(=O)N2,-3.6,0.0,1,G1,152.113,-1.0605000000000002,37.33509999999999,11.0,3.0,3.0,6.0,0.0,56.0,2.0,0.0,0.0,2.0,94.4,59.30421621517354,3.0332523584744413,488.6419937097255,1,7742,training
-C-1800,"purine-6,8-dione","InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)",BYUOBSUZYQAFJM-UHFFFAOYSA-N,O=C1NC2=C(N1)C(=O)NC=N2,-2.96,0.0,1,G1,152.113,-1.0605000000000004,37.33509999999999,11.0,3.0,3.0,6.0,0.0,56.0,2.0,0.0,0.0,2.0,94.4,59.30421621517354,3.13630869906562,490.6419937097255,1,7742,training
-C-1802,acetylmandelic acid (rac.);  alpha-acetoxyphenylacetic (rac.),"InChI=1S/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)",OBCUSTCTKLTMBX-UHFFFAOYSA-N,CC(=O)OC(C(O)=O)C1=CC=CC=C1,-1.23,0.0,1,G1,194.186,1.3754000000000002,48.58480000000002,14.0,3.0,1.0,4.0,3.0,74.0,1.0,0.0,0.0,1.0,63.6,81.12199475887383,2.8895915446477933,331.2350518659593,1,7742,training
-C-1803,"2,5-dichlorophenoxyacetic acid","InChI=1S/C8H6Cl2O3/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",YVPLLFUCNGVUAY-UHFFFAOYSA-N,OC(=O)COC1=C(Cl)C=CC(=C1)Cl,-2.62,0.0,1,G1,221.039,2.4568000000000003,49.59280000000002,13.0,2.0,1.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,84.83712088380018,2.7509229858195923,325.16521978178946,1,7742,training
-C-1807,"2,6-dichlorophenoxyacetic  acid","InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)",KHZWIIFEFQBNKL-UHFFFAOYSA-N,OC(=O)COC1=C(Cl)C=CC=C1Cl,-2.15,0.0,1,G1,221.039,2.4568000000000003,49.59280000000002,13.0,2.0,1.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,84.83712088380017,2.8069205617428654,304.91521978178946,1,7742,training
-C-1808,"6-dimethylaminopurine;  n6,n6-dimethyladenine","InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)",BVIAOQMSVZHOJM-UHFFFAOYSA-N,CN(C)C1=NC=NC2=C1N=C[NH]2,-1.3,0.0,1,G1,163.184,0.4188999999999999,46.010700000000014,12.0,4.0,1.0,5.0,1.0,62.0,2.0,0.0,0.0,2.0,57.7,69.47088991408259,2.7343102124074457,391.3509949790138,1,7742,training
-C-1810,n-isonicotinoyl-n'-pentanoylhydrazine,"InChI=1S/C11H15N3O2/c1-2-3-4-10(15)13-14-11(16)9-5-7-12-8-6-9/h5-8H,2-4H2,1H3,(H,13,15)(H,14,16)",VVQCYROSLKFIKX-UHFFFAOYSA-N,CCCCC(=O)NNC(=O)C1=CC=NC=C1,-1.01,0.0,1,G1,221.26,1.0327999999999995,59.37090000000003,16.0,3.0,2.0,5.0,4.0,86.0,1.0,0.0,0.0,1.0,71.09,94.23360837436172,2.332341837261134,351.5071246242238,1,7742,training
-C-1814,3-butyryl-5-fluorouracil,"InChI=1S/C8H9FN2O3/c1-2-3-6(12)11-7(13)5(9)4-10-8(11)14/h4H,2-3H2,1H3,(H,10,14)",SHSQCPXGYRPQDR-UHFFFAOYSA-N,CCCC(=O)N1C(=O)NC=C(F)C1=O,-1.28,0.0,1,G1,200.169,0.1160000000000001,46.81520000000001,14.0,4.0,1.0,6.0,2.0,76.0,1.0,0.0,0.0,1.0,71.93,78.19054072862927,3.334721047163084,460.38957553289714,1,7742,training
-C-1816,4-acetamidophenyl  propionate; acetaminophen propionate; 4-propanoyloxyacetanilide,"InChI=1S/C11H13NO3/c1-3-11(14)15-10-6-4-9(5-7-10)12-8(2)13/h4-7H,3H2,1-2H3,(H,12,13)",HFVPPHLKEKRGHI-UHFFFAOYSA-N,CCC(=O)OC1=CC=C(NC(C)=O)C=C1,-2.72,0.0,1,G1,207.229,1.9604,56.67170000000003,15.0,3.0,1.0,4.0,3.0,80.0,1.0,0.0,0.0,1.0,55.4,88.24256530468247,2.6354041401795083,356.60071282200613,1,7742,training
-C-1817,4-toluenesulfonic acid hydrazide,"InChI=1S/C7H10N2O2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,8H2,1H3",ICGLPKIVTVWCFT-UHFFFAOYSA-N,CC1=CC=C(C=C1)[S](=O)(=O)NN,-1.48,0.0,1,G1,186.236,0.1470200000000001,45.68790000000001,12.0,3.0,2.0,5.0,2.0,66.0,1.0,0.0,0.0,1.0,72.19,71.41701002716438,3.1423171432689863,355.49769522287335,1,7742,training
-C-1823,2-chloropteridine,InChI=1S/C6H3ClN4/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,JISQBJRFTCXDEO-UHFFFAOYSA-N,ClC1=NC2=C(C=N1)N=CC=N2,-0.71,0.0055999999999999,2,G3,166.57100000000003,1.0731999999999997,40.138000000000005,11.0,4.0,0.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,51.56,67.29492580189988,2.8289012156206965,388.9939963432252,1,7742,training
-C-1827,"chlormethiuron;  3-(4-chloro-2-methylphenyl)-1,3-dimethylthiourea","InChI=1S/C10H13ClN2S/c1-7-6-8(11)4-5-9(7)13(3)10(14)12-2/h4-6H,1-3H3,(H,12,14)",WELPARMRIRIBMB-UHFFFAOYSA-N,CNC(=S)N(C)C1=C(C)C=C(Cl)C=C1,-3.66,0.0,1,G1,228.748,2.5889200000000008,66.24970000000003,14.0,1.0,1.0,4.0,1.0,76.0,1.0,0.0,0.0,1.0,15.27,94.86291390498135,3.0108721142868715,351.9752768616324,1,7742,training
-C-1828,4-diazobenzenesulfonic  acid,"InChI=1S/C6H4N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4H/p+1",UEUIKXVPXLWUDU-UHFFFAOYSA-O,O[S](=O)(=O)C1=CC=C(C=C1)[N+]#N,-2.42,0.0,1,G1,185.184,1.41788,41.00060000000001,12.0,3.0,1.0,6.0,1.0,62.0,1.0,0.0,0.0,1.0,82.52,69.02029013413807,3.200324346367691,415.10157437016,1,7742,training
-C-1830,pyracarbolid;  sicarol,"InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)",YPCALTGLHFLNGA-UHFFFAOYSA-N,CC1=C(CCCO1)C(=O)NC2=CC=CC=C2,-2.56,0.0,1,G1,217.26800000000003,2.709500000000001,62.95770000000004,16.0,2.0,1.0,3.0,2.0,84.0,1.0,0.0,1.0,2.0,38.33,95.11549324771843,2.086650443821241,409.20058758574135,1,7742,training
-C-1831,4-(methoxycarbonyloxy)acetanilide,"InChI=1S/C10H11NO4/c1-7(12)11-8-3-5-9(6-4-8)15-10(13)14-2/h3-6H,1-2H3,(H,11,12)",NPTMYBDPDBTCPB-UHFFFAOYSA-N,COC(=O)OC1=CC=C(NC(C)=O)C=C1,-1.69,0.0,1,G1,209.201,1.7901999999999998,53.77870000000002,15.0,4.0,1.0,5.0,2.0,80.0,1.0,0.0,0.0,1.0,64.63,86.99116841979274,2.6354041401795083,358.19006718030624,1,7742,training
-C-1832,4-aminotoluene-2-sulfonic acid,"InChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",BRKFTWHPLMMNHF-UHFFFAOYSA-N,CC1=C(C=C(N)C=C1)[S](O)(=O)=O,-1.62,0.1985398679000001,2,G3,187.22,0.82392,45.40600000000001,12.0,3.0,2.0,5.0,1.0,66.0,1.0,0.0,0.0,1.0,80.39,70.7648719409469,3.434493908900649,397.1125573446092,1,7742,training
-C-1833,propyl  4-acetylaminobenzoate;  4-acetylaminobenzoic acid propyl ester,"InChI=1S/C12H15NO3/c1-3-8-16-12(15)10-4-6-11(7-5-10)13-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,14)",TZBHZUCUDXQCSI-UHFFFAOYSA-N,CCCOC(=O)C1=CC=C(NC(C)=O)C=C1,-3.29,0.0,1,G1,221.256,2.2118,61.31920000000004,16.0,3.0,1.0,4.0,4.0,86.0,1.0,0.0,0.0,1.0,55.4,94.60750741907908,2.6308846498835994,370.3551921578053,1,7742,training
-C-1834,3-propanoyloxymethyl-5-fluorouracil,"InChI=1S/C8H9FN2O4/c1-2-6(12)15-4-11-7(13)5(9)3-10-8(11)14/h3H,2,4H2,1H3,(H,10,14)",BRSJKDUSGHPJJY-UHFFFAOYSA-N,CCC(=O)OCN1C(=O)NC=C(F)C1=O,-0.77,0.0,1,G1,216.168,-0.4135999999999999,47.66370000000001,15.0,5.0,1.0,7.0,3.0,82.0,1.0,0.0,0.0,1.0,81.16,83.30408595813616,2.950094226829921,476.2653928402042,1,7742,training
-C-1835,6-methoxypteridine,"InChI=1S/C7H6N4O/c1-12-6-3-9-7-5(11-6)2-8-4-10-7/h2-4H,1H3",AWIJPALBOQNRBS-UHFFFAOYSA-N,COC1=NC2=C(N=CN=C2)N=C1,-1.14,0.1149999999999999,2,G3,162.15200000000002,0.4283999999999998,41.680000000000014,12.0,5.0,0.0,5.0,1.0,60.0,2.0,0.0,0.0,2.0,60.790000000000006,68.47014691892171,2.673996462761564,403.2834383297276,1,7742,training
-C-1836,7-methoxypteridine,"InChI=1S/C7H6N4O/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3",NMUINCUJOZFODB-UHFFFAOYSA-N,COC1=NC2=C(C=NC=N2)N=C1,-0.91,0.0,1,G1,162.152,0.4283999999999998,41.680000000000014,12.0,5.0,0.0,5.0,1.0,60.0,2.0,0.0,0.0,2.0,60.790000000000006,68.47014691892171,2.673996462761564,403.2834383297276,1,7742,training
-C-1839,n1-isonicotinoyl-n2-hexanoylhydrazine,"InChI=1S/C12H17N3O2/c1-2-3-4-5-11(16)14-15-12(17)10-6-8-13-9-7-10/h6-9H,2-5H2,1H3,(H,14,16)(H,15,17)",BSPIUCWIDOJHQH-UHFFFAOYSA-N,CCCCCC(=O)NNC(=O)C1=CC=NC=C1,-1.24,0.0,1,G1,235.287,1.4229,63.98790000000003,17.0,3.0,2.0,5.0,5.0,92.0,1.0,0.0,0.0,1.0,71.09,100.59855048875832,2.264526480530372,365.27330748765394,1,7742,training
-C-1841,l-dopa methyl ester,"InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3",XBBDACCLCFWBSI-UHFFFAOYSA-N,COC(=O)C(N)CC1=CC(=C(O)C=C1)O,0.48,0.0,1,G1,211.217,0.1405999999999997,53.46700000000003,15.0,5.0,3.0,5.0,3.0,82.0,1.0,0.0,0.0,1.0,92.78,87.0945971080388,2.726426383204553,364.4400629123248,1,7742,training
-C-1843,"6,7-dimethylpteridine","InChI=1S/C8H8N4/c1-5-6(2)12-8-7(11-5)3-9-4-10-8/h3-4H,1-2H3",HBHGSVQQEYTFFZ-UHFFFAOYSA-N,CC1=NC2=C(N=CN=C2)N=C1C,-0.46,0.0,1,G1,160.17999999999998,1.0366399999999998,44.60200000000002,12.0,4.0,0.0,4.0,0.0,60.0,2.0,0.0,0.0,2.0,51.56,69.72154380381143,2.839519942810836,383.827416202102,1,7742,training
-C-1845,pteridine-7-thione; pteridine-7-thiol,"InChI=1S/C6H4N4S/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)",NJPMKYVXPKVRHL-UHFFFAOYSA-N,S=C1NC2=C(C=NC=N2)N=C1,-2.71,0.0,1,G1,164.19299999999998,1.08239,42.517700000000005,11.0,4.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,54.46,67.35043982222311,2.9353507979720246,435.53037088475946,1,7742,training
-C-1846,pteridine-2-thione,"InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",DAAQPMSPBHQGQA-UHFFFAOYSA-N,S=C1NC2=C(C=N1)N=CC=N2,-2.68,0.0449999999999999,2,G3,164.193,1.0823899999999995,42.517700000000005,11.0,4.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,54.46,67.35043982222308,2.935350797972025,435.53037088475946,1,7742,training
-C-1848,1-(n-propylcarbamoyl)-5-fluorouracil;  1-propylaminocarbonyl-5-fluorouracil,"InChI=1S/C8H10FN3O3/c1-2-3-10-7(14)12-4-5(9)6(13)11-8(12)15/h4H,2-3H2,1H3,(H,10,14)(H,11,13,15)",PIUCHDXNDBQRTH-UHFFFAOYSA-N,CCCNC(=O)N1C=C(F)C(=O)NC1=O,-1.83,0.0,1,G1,215.184,-0.3566,50.36840000000001,15.0,4.0,2.0,7.0,2.0,82.0,1.0,0.0,0.0,1.0,83.96000000000001,83.74040291223733,3.047171356394799,476.7556178358772,1,7742,training
-C-1849,3-pentanoyl-5-fluorouracil;  3-valeroyl-5-fluorouracil,"InChI=1S/C9H11FN2O3/c1-2-3-4-7(13)12-8(14)6(10)5-11-9(12)15/h5H,2-4H2,1H3,(H,11,15)",HNRADDKFURCLRD-UHFFFAOYSA-N,CCCCC(=O)N1C(=O)NC=C(F)C1=O,-2.3,0.0,1,G1,214.196,0.5061,51.43220000000001,15.0,4.0,1.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,71.93,84.55548284302589,3.138842498862109,474.9811803250599,1,7742,training
-C-1851,acetaminophen  butyrate,"InChI=1S/C12H15NO3/c1-3-4-12(15)16-11-7-5-10(6-8-11)13-9(2)14/h5-8H,3-4H2,1-2H3,(H,13,14)",AHSNWUAHWPTIFM-UHFFFAOYSA-N,CCCC(=O)OC1=CC=C(NC(C)=O)C=C1,-2.83,0.0,1,G1,221.256,2.3505000000000003,61.288700000000034,16.0,3.0,1.0,4.0,4.0,86.0,1.0,0.0,0.0,1.0,55.4,94.60750741907908,2.571316213442423,370.3551921578053,1,7742,training
-C-1852,8-methyl-8h-pteridin-7-one,"InChI=1S/C7H6N4O/c1-11-6(12)3-9-5-2-8-4-10-7(5)11/h2-4H,1H3",AUYUOHQABGMBSA-UHFFFAOYSA-N,CN1C(=O)C=NC2=C1N=CN=C2,-0.92,0.0055499999999999,2,G3,162.15200000000002,-0.2765000000000002,42.57400000000001,12.0,5.0,0.0,5.0,0.0,60.0,2.0,0.0,0.0,2.0,60.67,67.72809527605392,3.0052440756263734,476.035224843126,1,7742,training
-C-1854,3-methyl-3h-pteridin-4-one,"InChI=1S/C7H6N4O/c1-11-4-10-6-5(7(11)12)8-2-3-9-6/h2-4H,1H3",ADZLJYXPHYDHJU-UHFFFAOYSA-N,CN1C=NC2=C(N=CC=N2)C1=O,-1.07,0.00755,2,G3,162.15199999999996,-0.2765000000000002,42.57400000000001,12.0,5.0,0.0,5.0,0.0,60.0,2.0,0.0,0.0,2.0,60.67,67.7280952760539,3.010232459961935,476.0352248431261,1,7742,training
-C-1855,raffinose,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2",MUPFEKGTMRGPLJ-UHFFFAOYSA-N,OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,0.3,0.355,2,G3,504.4380000000001,-7.571399999999989,101.2748,34.0,16.0,11.0,16.0,8.0,200.0,0.0,3.0,3.0,3.0,268.67999999999995,192.23007093367468,1.6897643338729131,653.442936810205,1,7742,training
-C-1856,2-aminopurine-6-thione;  thioguanine,"InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",WYWHKKSPHMUBEB-UHFFFAOYSA-N,NC1=NC2=C(N=C[NH]2)C(=S)N1,-3.31,0.0,1,G1,167.197,0.5976899999999998,43.48579999999999,11.0,4.0,3.0,6.0,0.0,56.0,2.0,0.0,0.0,2.0,83.38,66.6798429593036,3.024307136383607,441.3146575841347,1,7742,training
-C-1857,4-[(ethoxycarbonyloxy)methoxy]acetanilide,"InChI=1S/C12H15NO5/c1-3-16-12(15)18-8-17-11-6-4-10(5-7-11)13-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,14)",BPRBJIUXTLFJML-UHFFFAOYSA-N,CCOC(=O)OCOC1=CC=C(NC(C)=O)C=C1,-2.43,0.0,1,G1,253.254,2.1544,64.34770000000003,18.0,5.0,1.0,6.0,5.0,98.0,1.0,0.0,0.0,1.0,73.86000000000001,104.83459787809284,2.347468256747924,401.4337263375565,1,7742,training
-C-1862,2-(trimethylacetoxy)benzoic  acid,"InChI=1S/C12H14O4/c1-12(2,3)11(15)16-9-7-5-4-6-8(9)10(13)14/h4-7H,1-3H3,(H,13,14)",OPARZKXAKOJBQN-UHFFFAOYSA-N,CC(C)(C)C(=O)OC1=C(C=CC=C1)C(O)=O,-3.01,0.0,1,G1,222.24,2.3363,58.49130000000003,16.0,3.0,1.0,4.0,2.0,86.0,1.0,0.0,0.0,1.0,63.6,93.85187898766706,2.980838295892187,415.2720914064313,1,7742,training
-C-1863,n-isonicotinoyl-n'-heptanoylhydrazine,"InChI=1S/C13H19N3O2/c1-2-3-4-5-6-12(17)15-16-13(18)11-7-9-14-10-8-11/h7-10H,2-6H2,1H3,(H,15,17)(H,16,18)",XHGIJBYHKSZCDJ-UHFFFAOYSA-N,CCCCCCC(=O)NNC(=O)C1=CC=NC=C1,-2.1,0.0,1,G1,249.314,1.813,68.60490000000004,18.0,3.0,2.0,5.0,6.0,98.0,1.0,0.0,0.0,1.0,71.09,106.96349260315496,2.2021094530897907,379.08256335875,1,7742,training
-C-1865,"2,6,8-triaminopurine","InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)",FNUSUXSXQXLDBC-UHFFFAOYSA-N,NC1=NC2=C([NH]1)N=C(N)N=C2N,-1.52,0.0,1,G1,165.16,-0.9005000000000005,44.92089999999998,12.0,6.0,4.0,7.0,0.0,62.0,2.0,0.0,0.0,2.0,132.52,67.00084410612416,2.8789469964992307,430.5345104168472,1,7742,training
-C-1866,7-methyl-3h-pteridin-4-one,"InChI=1S/C7H6N4O/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,11,12)",ZFKCYEYVBSXGLU-UHFFFAOYSA-N,CC1=NC2=C(N=C1)C(=O)NC=N2,-1.56,0.0,1,G1,162.152,0.0215199999999998,42.69070000000001,12.0,4.0,1.0,5.0,0.0,60.0,2.0,0.0,0.0,2.0,71.53,67.51812378945858,2.9590805364428694,476.0352248431261,1,7742,training
-C-1867,butyl  4-acetylaminobenzoate;  4-acetylaminobenzoic acid butyl ester,"InChI=1S/C13H17NO3/c1-3-4-9-17-13(16)11-5-7-12(8-6-11)14-10(2)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)",TYCZFKFSOQONBM-UHFFFAOYSA-N,CCCCOC(=O)C1=CC=C(NC(C)=O)C=C1,-3.46,0.0,1,G1,235.283,2.6019000000000005,65.93620000000003,17.0,3.0,1.0,4.0,5.0,92.0,1.0,0.0,0.0,1.0,55.4,100.97244953347568,2.543356964281142,384.1559777215907,1,7742,training
-C-1869,6-methyl-3h-pteridin-4-one;  4-hydroxy-6-methylpteridine,"InChI=1S/C7H6N4O/c1-4-2-8-6-5(11-4)7(12)10-3-9-6/h2-3H,1H3,(H,8,9,10,12)",JQDJTEVUGHCYPQ-UHFFFAOYSA-N,CC1=NC2=C(N=CNC2=O)N=C1,-1.65,0.0,1,G1,162.152,0.0215199999999999,42.69070000000001,12.0,4.0,1.0,5.0,0.0,60.0,2.0,0.0,0.0,2.0,71.53,67.51812378945858,2.975180596473416,476.0352248431261,1,7742,training
-C-1870,"2,4-diaminopteridine","InChI=1S/C6H6N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h1-2H,(H4,7,8,10,11,12)",CITCTUNIFJOTHI-UHFFFAOYSA-N,NC1=NC2=C(N=CC=N2)C(=N1)N,-2.69,0.0,1,G1,162.15599999999998,-0.4158000000000003,43.9528,12.0,6.0,2.0,6.0,0.0,60.0,2.0,0.0,0.0,2.0,103.6,67.67144096904363,2.892065045173516,425.3078661934481,1,7742,training
-C-1872,3-butanoyloxymethyl-5-fluorouracil,"InChI=1S/C9H11FN2O4/c1-2-3-7(13)16-5-12-8(14)6(10)4-11-9(12)15/h4H,2-3,5H2,1H3,(H,11,15)",RKGNIPKNVYBZPC-UHFFFAOYSA-N,CCCC(=O)OCN1C(=O)NC=C(F)C1=O,-1.13,0.0,1,G1,230.195,-0.0235,52.2807,16.0,5.0,1.0,7.0,4.0,88.0,1.0,0.0,0.0,1.0,81.16,89.66902807253277,2.8218460616361525,491.0177320309344,1,7742,training
-C-1873,2-[(4-acetylphenyl)hydrazono]malononitrile,"InChI=1S/C11H8N4O/c1-8(16)9-2-4-10(5-3-9)14-15-11(6-12)7-13/h2-5,14H,1H3",CALHPSDTGPNZIJ-UHFFFAOYSA-N,CC(=O)C1=CC=C(NN=C(C#N)C#N)C=C1,-2.71,0.0,1,G1,212.212,1.70426,58.73020000000002,16.0,5.0,1.0,5.0,3.0,78.0,1.0,0.0,0.0,1.0,89.03999999999999,92.61811584416436,2.783943495749861,486.2714796265021,1,7742,training
-C-1874,4-amino-2(1h)-pteridinone;  4-amino-2-hydroxypteridine,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",ZYLMCRLXTUAWGM-UHFFFAOYSA-N,NC1=NC(=O)NC2=C1N=CC=N2,-3.36,0.0,1,G1,163.14,-0.7047000000000003,42.3661,12.0,5.0,2.0,6.0,0.0,60.0,2.0,0.0,0.0,2.0,97.55,66.49307237207469,2.987612040194711,476.5672938187655,1,7742,training
-C-1876,2-amino-4(1h)-pteridinone;  2-amino-4-hydroxypteridine,"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",HNXQXTQTPAJEJL-UHFFFAOYSA-N,NC1=NC(=O)C2=C(N1)N=CC=N2,-3.97,0.0,1,G1,163.14,-0.7047000000000003,42.3661,12.0,5.0,2.0,6.0,0.0,60.0,2.0,0.0,0.0,2.0,97.55,66.49307237207469,2.992175260155925,476.5672938187655,1,7742,training
-C-1878,"6,7-pteridinedione","InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",HNSVDKLARSSFGE-UHFFFAOYSA-N,O=C1NC2=C(NC1=O)N=CN=C2,-2.69,0.0,1,G1,164.12400000000002,-0.9936000000000004,40.7794,12.0,4.0,2.0,6.0,0.0,60.0,2.0,0.0,0.0,2.0,91.5,65.31470377510574,3.03251162187545,478.0493904512041,1,7742,training
-C-1879,4-acetoxybenzaldehydesemicarbazone,"InChI=1S/C10H11N3O3/c1-7(14)16-9-4-2-8(3-5-9)6-12-13-10(11)15/h2-6H,1H3,(H3,11,13,15)/b12-6+",YIRVJBITGXXLMK-WUXMJOGZSA-N,CC(=O)OC1=CC=C(C=C1)\C=N\NC(N)=O,-2.84,0.0,1,G1,221.216,0.6141000000000001,58.06410000000002,16.0,4.0,2.0,6.0,3.0,84.0,1.0,0.0,0.0,1.0,93.78,92.08297239339366,2.6043534448757444,411.82236046621153,1,7742,training
-C-1880,"4,7-pteridinedione;  4,7(3h,8h)-pteridinedione","InChI=1S/C6H4N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h1-2H,(H2,8,9,10,11,12)",GZSFNZAVQZGNTG-UHFFFAOYSA-N,O=C1NC2=C(N=C1)C(=O)NC=N2,-2.82,0.0,1,G1,164.124,-0.9936000000000004,40.7794,12.0,4.0,2.0,6.0,0.0,60.0,2.0,0.0,0.0,2.0,91.5,65.31470377510574,3.057076439351841,526.5493904512041,1,7742,training
-C-1881,7-dimethylaminopteridine,"InChI=1S/C8H9N5/c1-13(2)7-4-10-6-3-9-5-11-8(6)12-7/h3-5H,1-2H3",MPTKEBUBIGZGJH-UHFFFAOYSA-N,CN(C)C1=NC2=C(C=NC=N2)N=C1,-0.09,0.0349999999999999,2,G3,175.19500000000002,0.4857999999999997,49.45500000000002,13.0,5.0,0.0,5.0,1.0,66.0,2.0,0.0,0.0,2.0,54.8,75.48137747401479,2.6198738697283104,425.55882955700895,1,7742,training
-C-1883,"4,6-pteridinedione","InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",BJZIBODCUPQTSW-UHFFFAOYSA-N,O=C1NC2=C(N=CNC2=O)N=C1,-2.96,0.0,1,G1,164.124,-0.9936000000000004,40.7794,12.0,4.0,2.0,6.0,0.0,60.0,2.0,0.0,0.0,2.0,91.5,65.31470377510574,3.0750286594864376,526.5493904512041,1,7742,training
-C-1886,n-isonicotinoyl-n'-octanoylhydrazine,"InChI=1S/C14H21N3O2/c1-2-3-4-5-6-7-13(18)16-17-14(19)12-8-10-15-11-9-12/h8-11H,2-7H2,1H3,(H,16,18)(H,17,19)",SYRLNYMGLYCYJS-UHFFFAOYSA-N,CCCCCCCC(=O)NNC(=O)C1=CC=NC=C1,-2.91,0.0,1,G1,263.341,2.2031,73.22190000000003,19.0,3.0,2.0,5.0,7.0,104.0,1.0,0.0,0.0,1.0,71.09,113.32843471755156,2.1454943955050303,392.9373671049543,1,7742,training
-C-1892,"1-(1-aziridinyl)-2,4-dinitrobenzene","InChI=1S/C8H7N3O4/c12-10(13)6-1-2-7(9-3-4-9)8(5-6)11(14)15/h1-2,5H,3-4H2",TVSWGBWBKSQDMI-UHFFFAOYSA-N,[O-][N+](=O)C1=CC=C(N2CC2)C(=C1)[N+]([O-])=O,-3.0,0.0,1,G1,209.161,1.323,51.963800000000006,15.0,5.0,0.0,7.0,3.0,78.0,1.0,1.0,1.0,2.0,89.28999999999999,84.2212413099639,2.4805060290081173,441.5129642009635,1,7742,training
-C-1894,4-(propoxycarbonyloxy)acetanilide,"InChI=1S/C12H15NO4/c1-3-8-16-12(15)17-11-6-4-10(5-7-11)13-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,14)",AHYLFQRWOBJBTE-UHFFFAOYSA-N,CCCOC(=O)OC1=CC=C(NC(C)=O)C=C1,-2.57,0.0,1,G1,237.255,2.570400000000001,63.01270000000003,17.0,4.0,1.0,5.0,4.0,92.0,1.0,0.0,0.0,1.0,64.63,99.72105264858595,2.4992852015277567,385.9970315509345,1,7742,training
-C-1895,3-pentanoyloxymethyl-5-fluorouracil;  3-valeroyloxymethyl-5-fluorouracil,"InChI=1S/C10H13FN2O4/c1-2-3-4-8(14)17-6-13-9(15)7(11)5-12-10(13)16/h5H,2-4,6H2,1H3,(H,12,16)",KCQOJKOFEKZEPI-UHFFFAOYSA-N,CCCCC(=O)OCN1C(=O)NC=C(F)C1=O,-1.66,0.0,1,G1,244.222,0.3665999999999998,56.89770000000001,17.0,5.0,1.0,7.0,5.0,94.0,1.0,0.0,0.0,1.0,81.16,96.03397018692937,2.7004719500067464,505.7627411928015,1,7742,training
-C-1896,aziprotryne,"InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)",AFIIBUOYKYSPKB-UHFFFAOYSA-N,CSC1=NC(=NC(=N1)N=[N]#N)NC(C)C,-3.48,0.0662,2,G3,225.28100000000003,2.3556,59.17270000000002,15.0,6.0,1.0,8.0,4.0,80.0,1.0,0.0,0.0,1.0,99.46,91.356809747671,3.0461652404209065,384.92513219178056,1,7742,training
-C-1898,7-methylmercaptopteridine; pteridine-7-methyl-thiol,"InChI=1S/C7H6N4S/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3",VNPCIBFTAYHHLJ-UHFFFAOYSA-N,CSC1=NC2=C(C=NC=N2)N=C1,-1.55,0.0,1,G1,178.22000000000003,1.1417,46.90900000000001,12.0,5.0,0.0,5.0,1.0,60.0,2.0,0.0,0.0,2.0,51.56,73.47971171478007,2.673996462761564,403.2834383297276,1,7742,training
-C-1900,"3,4,5-trichlorophenoxyacetic acid","InChI=1S/C8H5Cl3O3/c9-5-1-4(14-3-7(12)13)2-6(10)8(5)11/h1-2H,3H2,(H,12,13)",DAIMSMGGQIIQPI-UHFFFAOYSA-N,OC(=O)COC1=CC(=C(Cl)C(=C1)Cl)Cl,-2.94,0.0,1,G1,255.484,3.1102000000000007,54.602800000000016,14.0,2.0,1.0,6.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,95.14038711068184,2.841930502472325,341.8442913293867,1,7742,training
-C-1901,acetaminophen hexanoate,"InChI=1S/C14H19NO3/c1-3-4-5-6-14(17)18-13-9-7-12(8-10-13)15-11(2)16/h7-10H,3-6H2,1-2H3,(H,15,16)",GTOMOLIKAAXJAC-UHFFFAOYSA-N,CCCCCC(=O)OC1=CC=C(NC(C)=O)C=C1,-4.14,0.0,1,G1,249.31,3.130700000000001,70.52270000000003,18.0,3.0,1.0,4.0,6.0,98.0,1.0,0.0,0.0,1.0,55.4,107.3373916478723,2.426147487249208,398.0050604096773,1,7742,training
-C-1902,n-isonicotinoyl-n'-nonanoylhydrazine,"InChI=1S/C15H23N3O2/c1-2-3-4-5-6-7-8-14(19)17-18-15(20)13-9-11-16-12-10-13/h9-12H,2-8H2,1H3,(H,17,19)(H,18,20)",XTEHYHADVNQGSI-UHFFFAOYSA-N,CCCCCCCCC(=O)NNC(=O)C1=CC=NC=C1,-3.52,0.0,1,G1,277.36800000000005,2.5932000000000004,77.83890000000004,20.0,3.0,2.0,5.0,8.0,110.0,1.0,0.0,0.0,1.0,71.09,119.69337683194816,2.094589359162598,406.8394697583049,1,7742,training
-C-1903,2-(diethylacetoxy)benzoic  acid,"InChI=1S/C13H16O4/c1-3-9(4-2)13(16)17-11-8-6-5-7-10(11)12(14)15/h5-9H,3-4H2,1-2H3,(H,14,15)",JOOGNBMRVNYBET-UHFFFAOYSA-N,CCC(CC)C(=O)OC1=C(C=CC=C1)C(O)=O,-1.84,0.0,1,G1,236.267,2.726400000000001,63.10830000000003,17.0,3.0,1.0,4.0,5.0,92.0,1.0,0.0,0.0,1.0,63.6,100.21682110206366,2.878622705893016,407.63541876010703,1,7742,training
-C-1904,"2,3,5-trichlorophenoxyacetic  acid","InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(11)6(2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)",GFMRARCDRIKDAV-UHFFFAOYSA-N,OC(=O)COC1=C(Cl)C(=CC(=C1)Cl)Cl,-3.0,0.0,1,G1,255.484,3.1102000000000007,54.602800000000016,14.0,2.0,1.0,6.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,95.14038711068184,2.9033904846830163,365.0942913293867,1,7742,training
-C-1909,2-benzoyloxy-(n-cyclohexyl)acetamide;  n-cyclohexyl-2-benzoyloxyacetamide,"InChI=1S/C15H19NO3/c17-14(16-13-9-5-2-6-10-13)11-19-15(18)12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17)",DQMPCJPRPFRUIT-UHFFFAOYSA-N,O=C(COC(=O)C1=CC=CC=C1)NC2CCCCC2,-3.9,0.0,1,G1,261.321,2.2923,71.74020000000004,19.0,3.0,1.0,4.0,4.0,102.0,1.0,1.0,1.0,2.0,55.400000000000006,112.69650260873966,1.7237555042738857,424.2766440924629,1,7742,training
-C-1910,2-[(2-nitrophenyl)hydrazono]malononitrile,"InChI=1S/C9H5N5O2/c10-5-7(6-11)12-13-8-3-1-2-4-9(8)14(15)16/h1-4,13H",NKWOBFAONPVDDE-UHFFFAOYSA-N,[O-][N+](=O)C1=C(NN=C(C#N)C#N)C=CC=C1,-3.93,0.0,1,G1,215.17200000000005,1.40986,55.38010000000001,16.0,6.0,1.0,7.0,3.0,78.0,1.0,0.0,0.0,1.0,115.11,90.37968523782718,2.998680836519677,507.4362619440947,1,7742,training
-C-1917,2-benzoylpyridine,InChI=1S/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H,GCSHUYKULREZSJ-UHFFFAOYSA-N,O=C(C1=CC=CC=C1)C2=NC=CC=C2,-2.02,0.0,1,G1,183.21,2.3126,54.11150000000003,14.0,2.0,0.0,2.0,2.0,68.0,2.0,0.0,0.0,2.0,29.96,82.23460952094788,2.348637604509715,381.0894217424773,1,7742,training
-C-1918,5-fluorouracil-3-methyl  hexanoate;  3-hexanoyloxymethyl-5-fluorouracil,"InChI=1S/C11H15FN2O4/c1-2-3-4-5-9(15)18-7-14-10(16)8(12)6-13-11(14)17/h6H,2-5,7H2,1H3,(H,13,17)",OGJBAUXBDQIJFS-UHFFFAOYSA-N,CCCCCC(=O)OCN1C(=O)NC=C(F)C1=O,-2.11,0.0,1,G1,258.249,0.7566999999999999,61.51470000000001,18.0,5.0,1.0,7.0,6.0,100.0,1.0,0.0,0.0,1.0,81.16,102.39891230132596,2.589625377558489,520.5098771392907,1,7742,training
-C-1922,4-(butoxycarboxy)acetanilide,"InChI=1S/C13H17NO4/c1-3-4-9-17-13(16)18-12-7-5-11(6-8-12)14-10(2)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)",HMDOTBHCMSTMJG-UHFFFAOYSA-N,CCCCOC(=O)OC1=CC=C(NC(C)=O)C=C1,-3.37,0.0,1,G1,251.282,2.960500000000001,67.62970000000003,18.0,4.0,1.0,5.0,5.0,98.0,1.0,0.0,0.0,1.0,64.63,106.08599476298258,2.426147487249208,399.957200484813,1,7742,training
-C-1923,2-naphthyl  acetate,"InChI=1S/C12H10O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3",RJNPPEUAJCEUPV-UHFFFAOYSA-N,CC(=O)OC1=CC2=C(C=CC=C2)C=C1,-3.44,0.0,1,G1,186.21,2.765100000000001,55.257000000000026,14.0,2.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,26.3,82.11801920957605,2.457495609726867,474.4603531933551,1,7742,training
-C-1925,"2-benzoyloxy-n,n-(diethyl)propionamide;  2-benzoyloxy-n,n-(diethyl)propanoic acid amide","InChI=1S/C14H19NO3/c1-4-15(5-2)13(16)11(3)18-14(17)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3",BZZFPIRKNVWTKJ-UHFFFAOYSA-N,CCN(CC)C(=O)C(C)OC(=O)C1=CC=CC=C1,-2.28,0.0899999999999998,2,G3,249.31,2.1003,69.24750000000004,18.0,3.0,0.0,4.0,5.0,98.0,1.0,0.0,0.0,1.0,46.61,107.54736313446764,2.6224657007216408,398.7599479118408,1,7742,training
-C-1926,1-(hydroxymethyl)glutethimide,"InChI=1S/C14H17NO3/c1-2-14(11-6-4-3-5-7-11)9-8-12(17)15(10-16)13(14)18/h3-7,16H,2,8-10H2,1H3",RSSILZKLNLKCFH-UHFFFAOYSA-N,CCC1(CCC(=O)N(CO)C1=O)C2=CC=CC=C2,-1.66,0.0,1,G1,247.294,1.4332,66.58380000000004,18.0,3.0,1.0,4.0,3.0,96.0,1.0,1.0,1.0,2.0,57.61000000000001,106.22222050362754,2.4452453810918366,457.3667252520632,1,7742,training
-C-1929,n-isonicotinoyl-n'-decanoylhydrazine;  n-decanoyl-n'-isonicotinoylhydrazine,"InChI=1S/C16H25N3O2/c1-2-3-4-5-6-7-8-9-15(20)18-19-16(21)14-10-12-17-13-11-14/h10-13H,2-9H2,1H3,(H,18,20)(H,19,21)",MFLFKRHHEIABRC-UHFFFAOYSA-N,CCCCCCCCCC(=O)NNC(=O)C1=CC=NC=C1,-4.17,0.0,1,G1,291.39500000000004,2.9833000000000007,82.45590000000004,21.0,3.0,2.0,5.0,9.0,116.0,1.0,0.0,0.0,1.0,71.09,126.05831894634478,2.0490486632420644,420.7900822977661,1,7742,training
-C-1930,di(4-tolyl)  ether,"InChI=1S/C14H14O/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,1-2H3",YWYHGNUFMPSTTR-UHFFFAOYSA-N,CC1=CC=C(OC2=CC=C(C)C=C2)C=C1,-4.85,0.0,1,G1,198.265,4.095740000000003,62.43200000000004,15.0,1.0,0.0,1.0,2.0,76.0,2.0,0.0,0.0,2.0,9.23,90.3319267838611,2.1467113756182017,382.4008090804893,1,7742,training
-C-1931,4-[(2-methoxy)ethoxycarbonyloxy]acetanilide,"InChI=1S/C12H15NO5/c1-9(14)13-10-3-5-11(6-4-10)18-12(15)17-8-7-16-2/h3-6H,7-8H2,1-2H3,(H,13,14)",KYTDPGSAMIDEED-UHFFFAOYSA-N,COCCOC(=O)OC1=CC=C(NC(C)=O)C=C1,-1.69,0.0,1,G1,253.254,1.8068,64.59770000000003,18.0,5.0,1.0,6.0,5.0,98.0,1.0,0.0,0.0,1.0,73.86000000000001,104.83459787809284,2.426147487249208,401.4337263375565,1,7742,training
-C-1933,n-hydroxymethyl-5-chlorobenzoxazol-2-one; n-(hydroxymethyl)chlorzoxazone,"InChI=1S/C8H6ClNO3/c9-5-1-2-7-6(3-5)10(4-11)8(12)13-7/h1-3,11H,4H2",FSCPTWHCVYVMGT-UHFFFAOYSA-N,OCN1C(=O)OC2=CC=C(Cl)C=C12,-2.7,0.0,1,G1,199.593,1.1977,47.70280000000002,13.0,4.0,1.0,5.0,1.0,68.0,2.0,0.0,0.0,2.0,55.370000000000005,77.9609805763689,2.8850784336688773,499.5487152128229,1,7742,training
-C-1934,1-acetylallopurinol,"InChI=1S/C7H6N4O2/c1-4(12)11-6-5(2-10-11)7(13)9-3-8-6/h2-3H,1H3,(H,8,9,13)",HBVOLZAKVSHTFL-UHFFFAOYSA-N,CC(=O)[N]1N=CC2=C1N=CNC2=O,-2.38,0.0,1,G1,178.151,-0.2202999999999998,44.449200000000005,13.0,5.0,1.0,6.0,0.0,66.0,2.0,0.0,0.0,2.0,80.64,72.21252549896681,2.9058460937611628,524.5172184283391,1,7742,training
-C-1937,"6,7-dimethyl-3h-pteridin-4-one;  4-hydroxy-6,7-dimethylpteridine","InChI=1S/C8H8N4O/c1-4-5(2)12-7-6(11-4)8(13)10-3-9-7/h3H,1-2H3,(H,9,10,12,13)",YZZHLQUXFAOLAA-UHFFFAOYSA-N,CC1=NC2=C(N=C1C)C(=O)NC=N2,-2.29,0.0,1,G1,176.179,0.3299399999999999,47.42770000000001,13.0,4.0,1.0,5.0,0.0,66.0,2.0,0.0,0.0,2.0,71.53,73.88306590385518,2.9693745960815043,517.02322051618,1,7742,training
-C-1939,"2-oxo-5-indolinyl acetate;  acetic acid 2-oxo-2,3-dihydro-1h-indol-5-yl ester;  5-acetoxy-2-oxo-2,3-dihydroindole","InChI=1S/C10H9NO3/c1-6(12)14-8-2-3-9-7(4-8)5-10(13)11-9/h2-4H,5H2,1H3,(H,11,13)",HFLJOXHDBCRLQR-UHFFFAOYSA-N,CC(=O)OC1=CC2=C(NC(=O)C2)C=C1,-1.54,0.0,1,G1,191.186,1.1065,50.08470000000002,14.0,3.0,1.0,4.0,1.0,72.0,1.0,0.0,1.0,2.0,55.4,80.87179203675663,2.279974977308965,411.8281797502914,1,7742,training
-C-1942,"6,7-diethylpteridine","InChI=1S/C10H12N4/c1-3-7-8(4-2)14-10-9(13-7)5-11-6-12-10/h5-6H,3-4H2,1-2H3",ULZKCUXGSDTDQB-UHFFFAOYSA-N,CCC1=NC2=C(N=CN=C2)N=C1CC,-0.18,0.03,2,G3,188.234,1.5445999999999998,53.88400000000002,14.0,4.0,0.0,4.0,2.0,72.0,2.0,0.0,0.0,2.0,51.56,82.45142803260464,2.687641593424723,410.31631658149047,1,7742,training
-C-1944,amiloride,"InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)",XSDQTOBWRPYKKA-UHFFFAOYSA-N,NC(=N)NC(=O)C1=NC(=C(N)N=C1N)Cl,-2.87,0.0,1,G1,229.631,-1.082330000000001,55.24709999999998,15.0,6.0,5.0,9.0,1.0,80.0,1.0,0.0,0.0,1.0,156.79,89.32025691101963,3.0922445639981544,431.7337408904828,1,7742,training
-C-1948,2'-diethylaminoethyl  4-acetamidobenzoate,"InChI=1S/C15H22N2O3/c1-4-17(5-2)10-11-20-15(19)13-6-8-14(9-7-13)16-12(3)18/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)",YMABTXMPJQRLCQ-UHFFFAOYSA-N,CCN(CC)CCOC(=O)C1=CC=C(NC(C)=O)C=C1,-1.65,0.0,1,G1,278.352,2.1436,78.81620000000004,20.0,4.0,1.0,5.0,7.0,110.0,1.0,0.0,0.0,1.0,58.64,119.4621674324723,2.4506861321735043,438.93677733377945,1,7742,training
-C-1949,2-{[4-(2-chloroacetyl)phenyl]hydrazono}malononitrile,"InChI=1S/C11H7ClN4O/c12-5-11(17)8-1-3-9(4-2-8)15-16-10(6-13)7-14/h1-4,15H,5H2",ARUUDRZOVHJRDG-UHFFFAOYSA-N,ClCC(=O)C1=CC=C(NN=C(C#N)C#N)C=C1,-3.19,0.0,1,G1,246.657,1.92316,63.77620000000001,17.0,5.0,1.0,6.0,4.0,84.0,1.0,0.0,0.0,1.0,89.03999999999999,102.92138207104604,2.7713439900718044,505.8877920812641,1,7742,training
-C-1950,l-dopa pentyl ester,"InChI=1S/C14H21NO4/c1-2-3-4-7-19-14(18)11(15)8-10-5-6-12(16)13(17)9-10/h5-6,9,11,16-17H,2-4,7-8,15H2,1H3",WGYXRPGKLMQCLW-UHFFFAOYSA-N,CCCCCOC(=O)C(N)CC1=CC(=C(O)C=C1)O,-0.99,0.0,1,G1,267.325,1.7009999999999998,71.93500000000003,19.0,5.0,3.0,5.0,7.0,106.0,1.0,0.0,0.0,1.0,92.78,112.55436556562525,2.4223761342832155,419.9070331391436,1,7742,training
-C-1951,"benzyl  2,2-diethylmalonurate","InChI=1S/C15H20N2O4/c1-3-15(4-2,12(18)17-14(16)20)13(19)21-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H3,16,17,18,20)",WVPRQIREPMNEIX-UHFFFAOYSA-N,CCC(CC)(C(=O)NC(N)=O)C(=O)OCC1=CC=CC=C1,-3.66,0.0,1,G1,292.3349999999999,1.7310999999999994,76.97910000000003,21.0,4.0,2.0,6.0,6.0,114.0,1.0,0.0,0.0,1.0,98.49,123.2037465593254,2.814667535710836,509.6647193733828,1,7742,training
-C-1952,acetaminophen  octanoate;  4-(octanoyloxy)acetanilide,"InChI=1S/C16H23NO3/c1-3-4-5-6-7-8-16(19)20-15-11-9-14(10-12-15)17-13(2)18/h9-12H,3-8H2,1-2H3,(H,17,18)",FMSIHPQFJSZQTA-UHFFFAOYSA-N,CCCCCCCC(=O)OC1=CC=C(NC(C)=O)C=C1,-4.44,0.0,1,G1,277.364,3.9109000000000025,79.75670000000004,20.0,3.0,1.0,4.0,8.0,110.0,1.0,0.0,0.0,1.0,55.4,120.06727587666552,2.2898528792415944,425.8530546667464,1,7742,training
-C-1953,n-cyclohexyl-n-methyl-2-(benzoyloxy)acetamide,"InChI=1S/C16H21NO3/c1-17(14-10-6-3-7-11-14)15(18)12-20-16(19)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3",PDIJPBODFJXKMS-UHFFFAOYSA-N,CN(C1CCCCC1)C(=O)COC(=O)C2=CC=CC=C2,-3.29,0.0,1,G1,275.348,2.634500000000001,76.36750000000005,20.0,3.0,0.0,4.0,4.0,108.0,1.0,1.0,1.0,2.0,46.61,119.27141620973164,1.8070226293977047,452.0496060326552,1,7742,training
-C-1954,"2-amino-4,6(1h,5h)-pteridinedione;  2-amino-4,6-pteridinediole;  xanthopterine","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",VURKRJGMSKJIQX-UHFFFAOYSA-N,NC1=NC(=O)C2=C(N1)N=CC(=O)N2,-3.86,0.0,1,G1,179.139,-1.4114000000000009,45.19179999999999,13.0,5.0,3.0,7.0,0.0,66.0,2.0,0.0,0.0,2.0,117.51999999999998,70.65459447211848,3.0349988488458277,568.9816990130837,1,7742,training
-C-1955,"2,4,7(1h,3h,8h)-pteridinetrione;  2,4,7-pteridinetrione","InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)",BCVUYVOMXUKYFC-UHFFFAOYSA-N,O=C1NC(=O)C2=C(N1)NC(=O)C=N2,-3.34,0.0,1,G1,180.123,-1.7003,43.60509999999999,13.0,4.0,3.0,7.0,0.0,66.0,2.0,0.0,0.0,2.0,111.46999999999998,69.47622587514951,3.1215241986373403,614.5424608906915,1,7742,training
-C-1956,n-[2-(benzoyloxy)acetyl]-2-ethylpiperidine,"InChI=1S/C16H21NO3/c1-2-14-10-6-7-11-17(14)15(18)12-20-16(19)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3",WXHDYGRKHGIEOF-UHFFFAOYSA-N,CCC1CCCCN1C(=O)COC(=O)C2=CC=CC=C2,-2.72,0.0,1,G1,275.348,2.634500000000001,76.36750000000005,20.0,3.0,0.0,4.0,4.0,108.0,1.0,1.0,1.0,2.0,46.61,119.27141620973164,1.8668675755050952,458.0496060326552,1,7742,training
-C-1957,3-octanoyloxymethyl-5-fluorouracil,"InChI=1S/C13H19FN2O4/c1-2-3-4-5-6-7-11(17)20-9-16-12(18)10(14)8-15-13(16)19/h8H,2-7,9H2,1H3,(H,15,19)",PEGCWSPKBALNEQ-UHFFFAOYSA-N,CCCCCCCC(=O)OCN1C(=O)NC=C(F)C1=O,-3.29,0.0,1,G1,286.30300000000005,1.5369000000000002,70.74870000000001,20.0,5.0,1.0,7.0,8.0,112.0,1.0,0.0,0.0,1.0,81.16,115.1287965301192,2.4020437653479205,550.0375171469315,1,7742,training
-C-1958,"4,6,7-pteridinetrione;  4,6,7(3h,5h,8h)-pteridinetrione","InChI=1S/C6H4N4O3/c11-4-2-3(7-1-8-4)10-6(13)5(12)9-2/h1H,(H,9,12)(H2,7,8,10,11,13)",HMMIQMIGJAIOAZ-UHFFFAOYSA-N,O=C1NC=NC2=C1NC(=O)C(=O)N2,-3.69,0.0,1,G1,180.123,-1.7003000000000004,43.60509999999999,13.0,4.0,3.0,7.0,0.0,66.0,2.0,0.0,0.0,2.0,111.47,69.47622587514951,3.149151199894993,619.7924608906916,1,7742,training
-C-1960,methyl  2-ethyl-2-phenylmalonurate,"InChI=1S/C13H16N2O4/c1-3-13(11(17)19-2,10(16)15-12(14)18)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H3,14,15,16,18)",MYLAIRXFVDTCCC-UHFFFAOYSA-N,CCC(C(=O)NC(N)=O)(C(=O)OC)C1=CC=CC=C1,-2.75,0.0,1,G1,264.281,0.7023000000000003,68.15310000000002,19.0,4.0,2.0,6.0,4.0,102.0,1.0,0.0,0.0,1.0,98.49,110.47386233053216,3.349553503462868,486.6764009743266,1,7742,training
-C-1962,4-[(1-methyl-2-methoxy)ethoxy]carboxyacetanilide; 4-[(2-methoxy-1-methylethyloxy)carbonyloxy]acetanilide,"InChI=1S/C13H17NO5/c1-9(8-17-3)18-13(16)19-12-6-4-11(5-7-12)14-10(2)15/h4-7,9H,8H2,1-3H3,(H,14,15)",DRVLSPUGFXRFLW-UHFFFAOYSA-N,COCC(C)OC(=O)OC1=CC=C(NC(C)=O)C=C1,-2.48,0.0,1,G1,267.281,2.1953,69.19270000000003,19.0,5.0,1.0,6.0,5.0,104.0,1.0,0.0,0.0,1.0,73.86000000000001,111.19953999248943,2.4824412426104723,429.1646462163197,1,7742,training
-C-1963,4-hexyloxycarbonyloxyacetanilide,"InChI=1S/C15H21NO4/c1-3-4-5-6-11-19-15(18)20-14-9-7-13(8-10-14)16-12(2)17/h7-10H,3-6,11H2,1-2H3,(H,16,17)",QWBBNHZKIXNKGJ-UHFFFAOYSA-N,CCCCCCOC(=O)OC1=CC=C(NC(C)=O)C=C1,-4.32,0.0,1,G1,279.336,3.740700000000002,76.86370000000004,20.0,4.0,1.0,5.0,7.0,110.0,1.0,0.0,0.0,1.0,64.63,118.8158789917758,2.2898528792415944,428.0045832347821,1,7742,training
-C-1965,"1,5-bis(hydroxymethyl)allopurinol","InChI=1S/C7H8N4O3/c12-3-10-2-8-6-5(7(10)14)1-9-11(6)4-13/h1-2,12-13H,3-4H2",XLLZCADRJDALIP-UHFFFAOYSA-N,OCN1C=NC2=C(C=N[N]2CO)C1=O,-1.72,0.0,1,G1,196.166,-1.5074,46.225600000000014,14.0,7.0,2.0,7.0,2.0,74.0,2.0,0.0,0.0,2.0,93.17,77.8494423899104,2.791158853442832,515.119531342925,1,7742,training
-C-1966,1-propanoylallopurinol,"InChI=1S/C8H8N4O2/c1-2-6(13)12-7-5(3-11-12)8(14)10-4-9-7/h3-4H,2H2,1H3,(H,9,10,14)",ZUXVZGNVGRXENQ-UHFFFAOYSA-N,CCC(=O)[N]1N=CC2=C1N=CNC2=O,-2.81,0.0,1,G1,192.178,0.1697999999999999,49.06620000000001,14.0,5.0,1.0,6.0,1.0,72.0,2.0,0.0,0.0,2.0,80.64,78.57746761336341,2.75920859640185,539.5100097098965,1,7742,training
-C-1967,"n,n-diisobutyl-2-benzoyloxyacetamide","InChI=1S/C17H25NO3/c1-13(2)10-18(11-14(3)4)16(19)12-21-17(20)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3",KXYFWLVSYHRZJL-UHFFFAOYSA-N,CC(C)CN(CC(C)C)C(=O)COC(=O)C1=CC=CC=C1,-3.56,0.0,1,G1,291.391,2.9840000000000018,82.98050000000005,21.0,3.0,0.0,4.0,7.0,116.0,1.0,0.0,0.0,1.0,46.61,126.64218947765748,2.5461416217716883,444.36284171200623,1,7742,training
-C-1971,picein,"InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3",GOZCEKPKECLKNO-UHFFFAOYSA-N,CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1,-1.17,0.0,1,G1,298.291,-0.9321000000000006,70.84170000000003,21.0,7.0,4.0,7.0,4.0,116.0,1.0,1.0,1.0,2.0,116.45000000000002,120.91065644898218,2.084631452937899,484.60081956771336,1,7742,training
-C-1973,"1-[5-(2-chloro-1,1-dimethylethyl)-[1,3,4]thiadiazol-2-yl]-1,3-dimethylurea","InChI=1S/C9H15ClN4OS/c1-9(2,5-10)6-12-13-8(16-6)14(4)7(15)11-3/h5H2,1-4H3,(H,11,15)",IYKPHPWPBFMVHA-UHFFFAOYSA-N,CNC(=O)N(C)C1=NN=C(S1)C(C)(C)CCl,-2.47,0.0,1,G1,262.766,1.8301,66.51370000000003,16.0,4.0,1.0,7.0,3.0,90.0,1.0,0.0,0.0,1.0,58.120000000000005,103.80859490171932,2.90956373710422,379.3408195882881,1,7742,training
-C-1976,"2-benzoyloxy-n,n-bis(2-hydroxypropyl)acetamide; n,n-bis(2-hydroxypropyl)-2-benzoyloxyacetamide","InChI=1S/C15H21NO5/c1-11(17)8-16(9-12(2)18)14(19)10-21-15(20)13-6-4-3-5-7-13/h3-7,11-12,17-18H,8-10H2,1-2H3",LDCFNNYCIXKMNJ-UHFFFAOYSA-N,CC(O)CN(CC(C)O)C(=O)COC(=O)C1=CC=CC=C1,-1.18,0.0,1,G1,295.335,0.4335999999999996,76.66610000000004,21.0,5.0,2.0,6.0,7.0,116.0,1.0,0.0,0.0,1.0,87.07,123.50077275325629,2.5461416217716883,448.3915981068609,1,7742,training
-C-1978,acetaminophen  decanoate,"InChI=1S/C18H27NO3/c1-3-4-5-6-7-8-9-10-18(21)22-17-13-11-16(12-14-17)19-15(2)20/h11-14H,3-10H2,1-2H3,(H,19,20)",MKSNUUCDBOSWNQ-UHFFFAOYSA-N,CCCCCCCCCC(=O)OC1=CC=C(NC(C)=O)C=C1,-4.53,0.0,1,G1,305.41800000000006,4.691100000000004,88.99070000000005,22.0,3.0,1.0,4.0,10.0,122.0,1.0,0.0,0.0,1.0,55.4,132.79716010545874,2.1745356827190343,453.9050022168034,1,7742,training
-C-1979,thiophenobarbital;  5-ethyl-5-phenyl-2-thiobarbituric  acid,"InChI=1S/C12H12N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",GHHFRPRCYQNNDL-UHFFFAOYSA-N,CCC1(C(=O)NC(=S)NC1=O)C2=CC=CC=C2,-3.58,0.0,1,G1,248.307,0.8652999999999996,67.29440000000002,17.0,3.0,2.0,5.0,2.0,88.0,1.0,1.0,1.0,2.0,58.2,104.39677346685588,2.5359730532061087,464.5388128473344,1,7742,training
-C-1982,4-biphenyl  isothiocyanate;  4-isothiocyanatobiphenyl,InChI=1S/C13H9NS/c15-10-14-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,WPYSJFXXQNITBC-UHFFFAOYSA-N,S=C=NC1=CC=C(C=C1)C2=CC=CC=C2,-4.85,0.0,1,G1,211.289,4.087900000000002,66.56400000000002,15.0,2.0,0.0,2.0,2.0,72.0,2.0,0.0,0.0,2.0,12.36,94.10754217302262,2.356921989908624,481.7042194917668,1,7742,training
-C-1983,4-amino-2-sulfobenzoic acid,"InChI=1S/C7H7NO5S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)",YPNUYFJLBFZDTE-UHFFFAOYSA-N,NC1=CC(=C(C=C1)C(O)=O)[S](O)(=O)=O,-1.86,0.0,1,G1,217.202,0.2136999999999999,47.6283,14.0,4.0,3.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,117.69,79.72062779318667,3.539708805100715,478.8535635303721,1,7742,training
-C-1984,l-dopa cyclohexyl ester,"InChI=1S/C15H21NO4/c16-12(8-10-6-7-13(17)14(18)9-10)15(19)20-11-4-2-1-3-5-11/h6-7,9,11-12,17-18H,1-5,8,16H2",YBJCMVKVPJXBGR-UHFFFAOYSA-N,NC(CC1=CC(=C(O)C=C1)O)C(=O)OC2CCCCC2,-1.27,0.0,1,G1,279.336,1.8435,74.41600000000004,20.0,5.0,3.0,5.0,4.0,110.0,1.0,1.0,1.0,2.0,92.78000000000002,117.91347652649262,1.8757021502168243,468.9413595963639,1,7742,training
-C-1985,"1,2,3,6,7,8-hexahydropyrene","InChI=1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2",MBAIEZXRGAOPKH-UHFFFAOYSA-N,C1CC2=CC=C3CCCC4=CC=C(C1)C2=C34,-5.96,0.0,1,G1,208.304,3.8172000000000033,67.99800000000003,16.0,0.0,0.0,0.0,0.0,80.0,2.0,0.0,2.0,4.0,0.0,96.29105803055336,2.2123252109202167,478.8482712022648,1,7742,training
-C-1986,"2,3,4,6-tetrachlorophenoxyacetic  acid","InChI=1S/C8H4Cl4O3/c9-3-1-4(10)8(7(12)6(3)11)15-2-5(13)14/h1H,2H2,(H,13,14)",FCZCIRUCCZUXMC-UHFFFAOYSA-N,OC(=O)COC1=C(Cl)C(=C(Cl)C=C1Cl)Cl,-3.41,0.0,1,G1,289.929,3.7636,59.612800000000014,15.0,2.0,1.0,7.0,3.0,82.0,1.0,0.0,0.0,1.0,46.53,105.44365333756352,3.06621498706796,405.36352218380654,1,7742,training
-C-1987,1-butanoylallopurinol,"InChI=1S/C9H10N4O2/c1-2-3-7(14)13-8-6(4-12-13)9(15)11-5-10-8/h4-5H,2-3H2,1H3,(H,10,11,15)",ABLLZVRKYUXMHV-UHFFFAOYSA-N,CCCC(=O)[N]1N=CC2=C1N=CNC2=O,-3.27,0.0,1,G1,206.205,0.5598999999999998,53.683200000000014,15.0,5.0,1.0,6.0,2.0,78.0,2.0,0.0,0.0,2.0,80.64,84.94240972776002,2.590099974582932,554.4828406258572,1,7742,training
-C-1988,"2-amino-6,7-diethylpteridine","InChI=1S/C10H13N5/c1-3-6-7(4-2)14-9-8(13-6)5-12-10(11)15-9/h5H,3-4H2,1-2H3,(H2,11,12,14,15)",BTBIATCZGBXLGC-UHFFFAOYSA-N,CCC1=NC2=C(N=C(N)N=C2)N=C1CC,-3.04,0.0,1,G1,203.249,1.1268,58.29640000000001,15.0,5.0,1.0,5.0,2.0,78.0,2.0,0.0,0.0,2.0,77.58,87.79131872961737,2.6938365402816773,494.3818843822203,1,7742,training
-C-1990,biphenyl-4-ylacetic acid;  4-biphenylacetic  acid,"InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)",QRZAKQDHEVVFRX-UHFFFAOYSA-N,OC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2,-3.73,0.0,1,G1,212.248,2.980700000000001,63.21780000000003,16.0,1.0,1.0,2.0,3.0,80.0,2.0,0.0,0.0,2.0,37.3,94.174137406594,2.228677125948167,471.8483450839556,1,7742,training
-C-1992,"4-amino-6,7-diethylpteridine","InChI=1S/C10H13N5/c1-3-6-7(4-2)15-10-8(14-6)9(11)12-5-13-10/h5H,3-4H2,1-2H3,(H2,11,12,13,15)",HHDDWTCUQVPOBP-UHFFFAOYSA-N,CCC1=NC2=C(N=C1CC)C(=NC=N2)N,-2.93,0.0,1,G1,203.249,1.1267999999999998,58.29640000000001,15.0,5.0,1.0,5.0,2.0,78.0,2.0,0.0,0.0,2.0,77.58,87.79131872961736,2.751964000699383,494.3818843822202,1,7742,training
-C-1993,"n1,n1-diethylsulfanilamide","InChI=1S/C10H16N2O2S/c1-3-12(4-2)15(13,14)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3",LTFVELCIFWEGGA-UHFFFAOYSA-N,CCN(CC)[S](=O)(=O)C1=CC=C(N)C=C1,-2.63,0.0,1,G1,228.317,1.2993,60.961200000000034,15.0,3.0,1.0,5.0,4.0,84.0,1.0,0.0,0.0,1.0,63.400000000000006,90.75167183671458,3.1056171070977703,407.5534582564168,1,7742,training
-C-1996,4-acetoxybiphenyl;  4-biphenylyl  acetate,"InChI=1S/C14H12O2/c1-11(15)16-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3",MISFQCBPASYYGV-UHFFFAOYSA-N,CC(=O)OC1=CC=C(C=C1)C2=CC=CC=C2,-4.4,0.0,1,G1,212.248,3.278900000000002,63.18700000000003,16.0,2.0,0.0,2.0,2.0,80.0,2.0,0.0,0.0,2.0,26.3,94.49344888390488,2.228677125948167,471.8483450839556,1,7742,training
-C-2002,7-hydroxymethyltheophylline,"InChI=1S/C8H10N4O3/c1-10-6-5(12(4-13)3-9-6)7(14)11(2)8(10)15/h3,13H,4H2,1-2H3",QAPJAMJGLYYNHX-UHFFFAOYSA-N,CN1C(=O)N(C)C2=C([N](CO)C=N2)C1=O,-0.41,0.0,1,G1,210.193,-1.6165000000000005,52.43380000000002,15.0,7.0,1.0,7.0,1.0,80.0,2.0,0.0,0.0,2.0,82.05000000000001,83.82319077034533,3.112238371078967,633.5998048617087,1,7742,training
-C-2005,1-(hydroxymethyl)phenobarbital,"InChI=1S/C13H14N2O4/c1-2-13(9-6-4-3-5-7-9)10(17)14-12(19)15(8-16)11(13)18/h3-7,16H,2,8H2,1H3,(H,14,17,19)",ZHCBZZQETYNMFV-UHFFFAOYSA-N,CCC1(C(=O)NC(=O)N(CO)C1=O)C2=CC=CC=C2,-1.6,0.0,1,G1,262.265,0.3625999999999995,65.88150000000003,19.0,4.0,2.0,6.0,3.0,100.0,1.0,1.0,1.0,2.0,86.71000000000001,109.56866267288274,2.5725711526697546,528.7045713619236,1,7742,training
-C-2007,6-mercapto-(s-acetoxymethyl)purine,"InChI=1S/C8H8N4O2S/c1-5(13)14-4-15-8-6-7(10-2-9-6)11-3-12-8/h2-3H,4H2,1H3,(H,9,10,11,12)",WOHYIPNWSCCKOE-UHFFFAOYSA-N,CC(=O)OCSC1=NC=NC2=C1N=C[NH]2,-2.15,0.0,1,G1,224.24500000000003,0.9656,54.17370000000002,15.0,6.0,1.0,7.0,3.0,78.0,2.0,0.0,0.0,2.0,80.75999999999999,89.47417571319171,2.1318868041307004,484.201334431743,1,7742,training
-C-2008,"2,4,6,7-pteridinetetraone","InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)",MVKRISPIRVEPFM-UHFFFAOYSA-N,O=C1NC(=O)C2=C(N1)NC(=O)C(=O)N2,-4.06,0.0,1,G1,196.122,-2.4070000000000005,46.430799999999984,14.0,4.0,4.0,8.0,0.0,72.0,2.0,0.0,0.0,2.0,131.43999999999997,73.63774797519328,3.196086619206273,715.1596409393964,1,7742,training
-C-2015,7-propyltheophylline,"InChI=1S/C10H14N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h6H,4-5H2,1-3H3",HGFWMGARSDHJFP-UHFFFAOYSA-N,CCC[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,0.02,0.0,1,G1,222.248,-0.1563000000000001,60.50600000000002,16.0,6.0,0.0,6.0,2.0,86.0,2.0,0.0,0.0,2.0,61.82,91.75884124694257,2.9477693793520534,647.1083863008886,1,7742,training
-C-2018,"n,o-diacetyl-l-tyrosinamide","InChI=1S/C13H16N2O4/c1-8(16)15-12(13(14)18)7-10-3-5-11(6-4-10)19-9(2)17/h3-6,12H,7H2,1-2H3,(H2,14,18)(H,15,16)",QETYUVKBQJLLLM-UHFFFAOYSA-N,CC(=O)NC(CC1=CC=C(OC(C)=O)C=C1)C(N)=O,-1.9,0.0,1,G1,264.28099999999995,0.1443999999999999,68.25410000000002,19.0,4.0,2.0,6.0,5.0,102.0,1.0,0.0,0.0,1.0,98.49,110.47386233053216,2.7158412432906798,481.9215134721631,1,7742,training
-C-2020,metronidazole  phosphate,"InChI=1S/C6H10N3O6P/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H2,12,13,14)",GFFOAZOYBIIJHI-UHFFFAOYSA-N,CC1=NC=C([N]1CCO[P](O)(O)=O)[N+]([O-])=O,-1.38,0.0,1,G1,251.135,0.2090199999999997,51.614500000000014,16.0,6.0,2.0,10.0,5.0,90.0,1.0,0.0,0.0,1.0,127.72000000000004,90.06960848211672,2.698338774760555,437.47231441733777,1,7742,training
-C-2023,mepanipyrim;  2-anilino-4-methyl-6-(1-propynyl)pyrimidine,"InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)",CIFWZNRJIBNXRE-UHFFFAOYSA-N,CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2,-4.6,0.1287500000000001,2,G3,223.279,2.9000200000000005,69.04570000000002,17.0,3.0,1.0,3.0,2.0,84.0,2.0,0.0,0.0,2.0,37.81,100.93664932050778,2.289333048943917,565.0114606278768,1,7742,training
-C-2024,6-(s-propanoyloxymethyl)mercaptopurine,"InChI=1S/C9H10N4O2S/c1-2-6(14)15-5-16-9-7-8(11-3-10-7)12-4-13-9/h3-4H,2,5H2,1H3,(H,10,11,12,13)",WQEDLDHMYLYHIP-UHFFFAOYSA-N,CCC(=O)OCSC1=NC=NC2=C1N=C[NH]2,-2.39,0.0,1,G1,238.272,1.3557,58.79070000000002,16.0,6.0,1.0,7.0,4.0,84.0,2.0,0.0,0.0,2.0,80.75999999999999,95.83911782758832,2.036796437255921,498.96957177220906,1,7742,training
-C-2029,n-(3-tolyl)anthranilic  acid;  2-(3-tolylamino)benzoic acid,"InChI=1S/C14H13NO2/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)",JODCQKTVDXZQEP-UHFFFAOYSA-N,CC1=CC=CC(=C1)NC2=CC=CC=C2C(O)=O,-5.06,0.0,1,G1,227.263,3.436820000000001,67.86300000000003,17.0,2.0,2.0,3.0,3.0,86.0,2.0,0.0,0.0,2.0,49.33,99.72399959020206,2.329483875146284,549.4234028495392,1,7742,training
-C-2032,"4-amino-6,7-diethyl-1h-pteridin-2-one;  4-amino-6,7-diethyl-2-hydroxypteridine","InChI=1S/C10H13N5O/c1-3-5-6(4-2)13-9-7(12-5)8(11)14-10(16)15-9/h3-4H2,1-2H3,(H3,11,13,14,15,16)",UNOWZWFKTDNJLH-UHFFFAOYSA-N,CCC1=NC2=C(N=C1CC)C(=NC(=O)N2)N,-3.55,0.0,1,G1,219.248,0.4200999999999998,61.1221,16.0,5.0,2.0,6.0,2.0,84.0,2.0,0.0,0.0,2.0,97.55,91.95284082966111,2.828126575474602,589.5144622767907,1,7742,training
-C-2033,"2-amino-6,7-diethyl-3h-pteridin-4-one;  2-amino-6,7-diethyl-4-hydroxypteridine","InChI=1S/C10H13N5O/c1-3-5-6(4-2)13-8-7(12-5)9(16)15-10(11)14-8/h3-4H2,1-2H3,(H3,11,13,14,15,16)",GUJHFRPMSQFYJM-UHFFFAOYSA-N,CCC1=NC2=C(N=C1CC)C(=O)NC(=N2)N,-4.28,0.0,1,G1,219.248,0.4200999999999998,61.1221,16.0,5.0,2.0,6.0,2.0,84.0,2.0,0.0,0.0,2.0,97.55,91.95284082966111,2.83095561176968,589.5144622767907,1,7742,training
-C-2037,"6,7-diethyl-1h-pteridine-2,4-dione;  ""2,4-dihydroxy-6,7-diethylpteridine""","InChI=1S/C10H12N4O2/c1-3-5-6(4-2)12-8-7(11-5)9(15)14-10(16)13-8/h3-4H2,1-2H3,(H2,12,13,14,15,16)",PNLRJGYHLCFMLM-UHFFFAOYSA-N,CCC1=NC2=C(N=C1CC)C(=O)NC(=O)N2,-2.39,0.0050000000000001,2,G3,220.232,0.1311999999999998,59.5354,16.0,4.0,2.0,6.0,2.0,84.0,2.0,0.0,0.0,2.0,91.5,90.77447223269218,2.884451093503013,641.2895800617196,1,7742,training
-C-2038,purin-6-ylmercaptomethyl butyrate; s-butanoyloxymethyl-6-mercaptopurine; butanoic acid 9h-purin-6-ylthiomethyl ester,"InChI=1S/C10H12N4O2S/c1-2-3-7(15)16-6-17-10-8-9(12-4-11-8)13-5-14-10/h4-5H,2-3,6H2,1H3,(H,11,12,13,14)",QEDDLDVOLQFFLS-UHFFFAOYSA-N,CCCC(=O)OCSC1=NC=NC2=C1N=C[NH]2,-2.69,0.0,1,G1,252.299,1.7457999999999998,63.40770000000003,17.0,6.0,1.0,7.0,5.0,90.0,2.0,0.0,0.0,2.0,80.75999999999999,102.20405994198492,1.9474288452546933,513.7301362380247,1,7742,training
-C-2039,coniferin dihydrate,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+",SFLMUHDGSQZDOW-NSCUHMNNSA-N,COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)\C=C\CO,-1.87,0.0,1,G1,342.3440000000001,-1.1205999999999998,83.50900000000001,24.0,8.0,5.0,8.0,6.0,134.0,1.0,1.0,1.0,2.0,128.84,138.69719452725025,2.1819587808010423,559.0084341088167,1,7742,training
-C-2041,n-(3-aminophenyl)anthranilic  acid;  3'-aminofenamic acid,"InChI=1S/C13H12N2O2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,14H2,(H,16,17)",UIPDOEPZZQRQKQ-UHFFFAOYSA-N,NC1=CC=CC(=C1)NC2=CC=CC=C2C(O)=O,-4.09,0.0,1,G1,228.251,2.7106000000000003,67.53840000000001,17.0,3.0,3.0,4.0,3.0,86.0,2.0,0.0,0.0,2.0,75.35,98.69894817281816,2.329483875146284,552.6206554225115,1,7742,training
-C-2042,pentachlorophenoxyacetic  acid,"InChI=1S/C8H3Cl5O3/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15)",OBEUDXCKNSDQIL-UHFFFAOYSA-N,OC(=O)COC1=C(Cl)C(=C(Cl)C(=C1Cl)Cl)Cl,-3.75,0.0,1,G1,324.374,4.417,64.62280000000001,16.0,2.0,1.0,8.0,3.0,88.0,1.0,0.0,0.0,1.0,46.53,115.74691956444518,3.228881979004343,416.7853022859085,1,7742,training
-C-2043,"1,3,5,8-tetrachloronaphthalene",InChI=1S/C10H4Cl4/c11-5-3-6-7(12)1-2-8(13)10(6)9(14)4-5/h1-4H,VFTLNRFRXWCJJK-UHFFFAOYSA-N,ClC1=CC2=C(C(=CC=C2Cl)Cl)C(=C1)Cl,-7.51,0.0,1,G1,265.95399999999995,5.453400000000001,63.98800000000002,14.0,0.0,0.0,4.0,0.0,72.0,2.0,0.0,0.0,2.0,0.0,101.32613255875884,2.9966182612341448,504.9384246991101,1,7742,training
-C-2048,n-(3-hydroxyphenyl)anthranilic  acid;  3'-hydroxyfenamic acid,"InChI=1S/C13H11NO3/c15-10-5-3-4-9(8-10)14-12-7-2-1-6-11(12)13(16)17/h1-8,14-15H,(H,16,17)",YQULREKUYCCSJA-UHFFFAOYSA-N,OC(=O)C1=CC=CC=C1NC2=CC(=CC=C2)O,-3.54,0.0,1,G1,229.235,2.834000000000001,64.79080000000002,17.0,3.0,3.0,4.0,3.0,86.0,2.0,0.0,0.0,2.0,69.56,98.15329122800144,2.329483875146283,551.8657679203479,1,7742,training
-C-2049,n-(2-benzoyloxyacetyl)proline methyl ester,"InChI=1S/C15H17NO5/c1-20-15(19)12-8-5-9-16(12)13(17)10-21-14(18)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3",UQIKOYWGLUXMNE-UHFFFAOYSA-N,COC(=O)C1CCCN1C(=O)COC(=O)C2=CC=CC=C2,-2.08,0.0,1,G1,291.303,1.0073999999999992,73.47550000000004,21.0,5.0,0.0,6.0,4.0,112.0,1.0,1.0,1.0,2.0,72.91,122.18154142488568,1.8966651248931012,528.1253314121191,1,7742,training
-C-2050,"quinclorac; 3,7-dichloro-8-carboxyquinoline; 3,7-dichloro-8-quinolinecarboxylic acid","InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)",FFSSWMQPCJRCRV-UHFFFAOYSA-N,OC(=O)C1=C(Cl)C=CC2=C1N=CC(=C2)Cl,-3.57,0.0,1,G1,242.061,3.2398000000000007,58.72230000000001,15.0,2.0,1.0,5.0,1.0,76.0,2.0,0.0,0.0,2.0,50.19,95.2599460525784,2.8757213007056763,554.3588400172698,1,7742,training
-C-2052,8-phenylpurine,"InChI=1S/C11H8N4/c1-2-4-8(5-3-1)10-14-9-6-12-7-13-11(9)15-10/h1-7H,(H,12,13,14,15)",ULWZFKSDBAAHEI-UHFFFAOYSA-N,[NH]1C2=C(N=CN=C2)N=C1C3=CC=CC=C3,-3.06,0.0,1,G1,196.213,2.0199,57.11970000000002,15.0,3.0,1.0,4.0,1.0,72.0,3.0,0.0,0.0,3.0,54.46,86.03826622115004,2.206101422811211,552.6049503351331,1,7742,training
-C-2053,n-isonicotinoyl-n'-benzoylhydrazine;  n-benzoyl-n'-isonicotinoylhydrazine,"InChI=1S/C13H11N3O2/c17-12(10-4-2-1-3-5-10)15-16-13(18)11-6-8-14-9-7-11/h1-9H,(H,15,17)(H,16,18)",UHMAPOLDLKSAOI-UHFFFAOYSA-N,O=C(NNC(=O)C1=CC=NC=C1)C2=CC=CC=C2,-2.54,0.0,1,G1,241.25,1.1564,65.61140000000003,18.0,3.0,2.0,5.0,2.0,90.0,2.0,0.0,0.0,2.0,71.09,103.83093412283937,1.929663043511077,489.17751919132087,1,7742,training
-C-2054,"styphnic  acid; 1,3-dihydroxy-2,4,6-trinitrobenzene","InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H",IXHMHWIBCIYOAZ-UHFFFAOYSA-N,OC1=C(C(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)O)[N+]([O-])=O,-3.51,0.92415,2,G2,245.103,0.8224000000000007,49.7348,17.0,8.0,2.0,11.0,3.0,90.0,1.0,0.0,0.0,1.0,169.88,90.9787977913884,3.756255091963572,500.3023207284412,1,7742,training
-C-2055,1-bromo-2-naphthyl  isothiocyanate;  1-bromo-2-isothiocyanatonaphthalene,InChI=1S/C11H6BrNS/c12-11-9-4-2-1-3-8(9)5-6-10(11)13-7-14/h1-6H,QCDAGXOLJWOIFN-UHFFFAOYSA-N,BrC1=C(C=CC2=CC=CC=C12)N=C=S,-4.32,0.0,1,G1,264.147,4.3366000000000025,66.33400000000002,14.0,2.0,0.0,3.0,1.0,68.0,2.0,0.0,0.0,2.0,12.36,95.59966010433511,2.807562379622794,529.7986115550003,1,7742,training
-C-2056,"n1,n4-diacetylsulfanilamide;  n4-acetylsulfacetamide","InChI=1S/C10H12N2O4S/c1-7(13)11-9-3-5-10(6-4-9)17(15,16)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)",YTJJPFRVBNFIBN-UHFFFAOYSA-N,CC(=O)NC1=CC=C(C=C1)[S](=O)(=O)NC(C)=O,-2.78,0.0,1,G1,256.283,0.4697999999999998,61.748200000000026,17.0,4.0,2.0,7.0,3.0,92.0,1.0,0.0,0.0,1.0,92.34,99.07471603680207,2.944257041587932,533.9292547962567,1,7742,training
-C-2058,fluenetil,"InChI=1S/C16H15FO2/c17-10-11-19-16(18)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,10-12H2",XAERLJMOUYEBAB-UHFFFAOYSA-N,FCCOC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2,-5.01,0.0,1,G1,258.29200000000003,3.408800000000002,72.51600000000003,19.0,2.0,0.0,3.0,5.0,98.0,2.0,0.0,0.0,2.0,26.3,111.38886851562434,2.0081362208045994,520.2050137146814,1,7742,training
-C-2059,isoxsuprine,"InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3",BMUKKTUHUDJSNZ-UHFFFAOYSA-N,CC(COC1=CC=CC=C1)NC(C)C(O)C2=CC=C(O)C=C2,-1.53,0.0,1,G1,301.386,2.871200000000001,87.06330000000004,22.0,4.0,3.0,4.0,7.0,118.0,2.0,0.0,0.0,2.0,61.72,130.9300249294476,1.821810760404442,556.3047686381605,1,7742,training
-C-2060,"n,n-(dicyclohexyl)acetamido  benzoate;  analog 29","InChI=1S/C21H29NO3/c23-20(16-25-21(24)17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1,4-5,10-11,18-19H,2-3,6-9,12-16H2",XDEYTBJLAPSTGO-UHFFFAOYSA-N,O=C(COC(=O)C1=CC=CC=C1)N(C2CCCCC2)C3CCCCC3,-5.06,0.0,1,G1,343.4670000000002,4.337400000000004,97.31650000000008,25.0,3.0,0.0,4.0,5.0,136.0,1.0,2.0,2.0,3.0,46.61000000000001,150.0902956281854,1.6229690309440277,541.7637108167736,1,7742,training
-C-2061,7-acetyltheophylline,"InChI=1S/C9H10N4O3/c1-5(14)13-4-10-7-6(13)8(15)12(3)9(16)11(7)2/h4H,1-3H3",RCDRLZYAKDYXMM-UHFFFAOYSA-N,CN1C(=O)N(C)C2=C([N](C=N2)C(C)=O)C1=O,-1.4,0.0,1,G1,222.204,-0.9062000000000004,56.51550000000002,16.0,7.0,0.0,7.0,0.0,84.0,2.0,0.0,0.0,2.0,78.89,89.55542123258971,3.1295894702167626,703.8380017877919,1,7742,training
-C-2062,"1,5-diphenylthiocarbazone;  dithizone","InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)",UOFGSWVZMUXXIY-UHFFFAOYSA-N,S=C(NNC1=CC=CC=C1)N=NC2=CC=CC=C2,-6.61,0.0,1,G1,256.334,3.6719000000000017,76.75640000000003,18.0,3.0,2.0,5.0,3.0,90.0,2.0,0.0,0.0,2.0,48.78,110.72885791910264,1.8435520044760811,525.2022121515441,1,7742,training
-C-2064,s-valeroyloxymethyl-6-mercaptopurine;  s-pentanoyloxymethyl-6-mercaptopurine,"InChI=1S/C11H14N4O2S/c1-2-3-4-8(16)17-7-18-11-9-10(13-5-12-9)14-6-15-11/h5-6H,2-4,7H2,1H3,(H,12,13,14,15)",SFTFTJMAUOPCTA-UHFFFAOYSA-N,CCCCC(=O)OCSC1=NC=NC2=C1N=C[NH]2,-3.1,0.0,1,G1,266.326,2.1359,68.02470000000002,18.0,6.0,1.0,7.0,6.0,96.0,2.0,0.0,0.0,2.0,80.75999999999999,108.56900205638152,1.8659180454432815,528.4924991181272,1,7742,training
-C-2067,3-benzoylphenyl  isothiocyanate; 3-isothiocyanatobenzophenone,InChI=1S/C14H9NOS/c16-14(11-5-2-1-3-6-11)12-7-4-8-13(9-12)15-10-17/h1-9H,OKLVWLLVWTVJRP-UHFFFAOYSA-N,O=C(C1=CC=CC=C1)C2=CC=CC(=C2)N=C=S,-5.4,0.0,1,G1,239.299,3.651900000000001,71.00250000000001,17.0,3.0,0.0,3.0,3.0,82.0,2.0,0.0,0.0,2.0,29.43,104.63400638746296,2.3773705412559867,586.1810219944564,1,7742,training
-C-2069,n-(3-chlorophenyl)anthranilic  acid;  3'-chlorofenamic acid,"InChI=1S/C13H10ClNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)",OVMWPVYEBVFZHM-UHFFFAOYSA-N,OC(=O)C1=CC=CC=C1NC2=CC(=CC=C2)Cl,-5.3,0.0,1,G1,247.681,3.7818000000000014,68.13600000000002,17.0,2.0,2.0,4.0,3.0,86.0,2.0,0.0,0.0,2.0,49.33,103.6623237026871,2.329483875146283,554.6206554225115,1,7742,training
-C-2070,tianafac,"InChI=1S/C11H9ClO2S/c1-6-8-3-2-7(12)4-10(8)15-9(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)",GGXDSIUMQOZKNP-UHFFFAOYSA-N,CC1=C(CC(O)=O)SC2=C1C=CC(=C2)Cl,-3.84,0.0,1,G1,240.711,3.4902200000000017,62.911800000000014,15.0,2.0,1.0,4.0,2.0,78.0,2.0,0.0,0.0,2.0,37.3,96.10727934395494,2.5824261182970467,530.6125976760256,1,7742,training
-C-2073,n-isonicotinoyl-n'-(phenylacetyl)hydrazine,"InChI=1S/C14H13N3O2/c18-13(10-11-4-2-1-3-5-11)16-17-14(19)12-6-8-15-9-7-12/h1-9H,10H2,(H,16,18)(H,17,19)",FCRSOBDFPFGDHL-UHFFFAOYSA-N,O=C(CC1=CC=CC=C1)NNC(=O)C2=CC=NC=C2,-2.47,0.0,1,G1,255.277,1.0853000000000002,69.99190000000003,19.0,3.0,2.0,5.0,3.0,96.0,2.0,0.0,0.0,2.0,71.09,110.19587623723592,1.8264101483866388,555.4184644028866,1,7742,training
-C-2074,2-amino-7-naphthalenesulfonic  acid,"InChI=1S/C10H9NO3S/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9/h1-6H,11H2,(H,12,13,14)",OKAUOXITMZTUOJ-UHFFFAOYSA-N,NC1=CC2=C(C=C1)C=CC(=C2)[S](O)(=O)=O,-3.05,0.0,1,G1,223.253,1.6687,58.17500000000002,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.752485352379192,619.6001475530923,1,7742,training
-C-2075,"2,4-dimethylthiazole-5-carboxanilide","InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15)",UDSJPFPDKCMYBD-UHFFFAOYSA-N,CC1=NC(=C(S1)C(=O)NC2=CC=CC=C2)C,-1.73,0.0,1,G1,232.308,3.012240000000001,65.98320000000002,16.0,3.0,1.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,41.99,98.15471920376064,2.1804936768384704,504.9922416008349,1,7742,training
-C-2076,"2,4',6-trichlorodiphenyl  ether",InChI=1S/C12H7Cl3O/c13-8-4-6-9(7-5-8)16-12-10(14)2-1-3-11(12)15/h1-7H,ZMRFCSWFCKICQE-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C=CC=C2Cl)C=C1,-5.91,0.0,1,G1,273.546,5.4391000000000025,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.5118412357129,2.3012101492780848,473.8671014776177,1,7742,training
-C-2077,6-(hexanoyloxymethylthio)purine,"InChI=1S/C12H16N4O2S/c1-2-3-4-5-9(17)18-8-19-12-10-11(14-6-13-10)15-7-16-12/h6-7H,2-5,8H2,1H3,(H,13,14,15,16)",AKLIYCJZHPSMMA-UHFFFAOYSA-N,CCCCCC(=O)OCSC1=NC=NC2=C1N=C[NH]2,-3.63,0.0,1,G1,280.35299999999995,2.5260000000000007,72.64170000000003,19.0,6.0,1.0,7.0,7.0,102.0,2.0,0.0,0.0,2.0,80.75999999999999,114.93394417077812,1.7926677747697362,543.2638342980092,1,7742,training
-C-2078,1-amino-6-naphthalenesulfonic  acid;  5-amino-2-naphthalenesulfonic acid,"InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)",UWPJYQYRSWYIGZ-UHFFFAOYSA-N,NC1=CC=CC2=C1C=CC(=C2)[S](O)(=O)=O,-2.24,0.0,1,G1,223.253,1.6687,58.17500000000001,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.786414386065865,619.6001475530923,1,7742,training
-C-2080,n-(3-anisyl)anthranilic  acid;   2-(3-methoxyphenylamino)benzoic acid,"InChI=1S/C14H13NO3/c1-18-11-6-4-5-10(9-11)15-13-8-3-2-7-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)",SSRGDXQQJKAWKX-UHFFFAOYSA-N,COC1=CC=CC(=C1)NC2=CC=CC=C2C(O)=O,-4.8,0.0,1,G1,243.262,3.1370000000000005,69.67800000000003,18.0,3.0,2.0,4.0,4.0,92.0,2.0,0.0,0.0,2.0,58.56,104.83754481970894,2.3055632553212426,566.4704916140216,1,7742,training
-C-2081,"2,4,6-trichlorodiphenyl  ether",InChI=1S/C12H7Cl3O/c13-8-6-10(14)12(11(15)7-8)16-9-4-2-1-3-5-9/h1-7H,WXLQUFLKMICSSY-UHFFFAOYSA-N,ClC1=CC(=C(OC2=CC=CC=C2)C(=C1)Cl)Cl,-6.11,0.0,1,G1,273.54600000000005,5.4391000000000025,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.51184123571288,2.3535811655313137,473.8671014776177,1,7742,training
-C-2083,1-amino-3-naphthalenesulfonic  acid,"InChI=1S/C10H9NO3S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6H,11H2,(H,12,13,14)",HXXMONHYPKNZHE-UHFFFAOYSA-N,NC1=CC(=CC2=C1C=CC=C2)[S](O)(=O)=O,-2.34,0.0,1,G1,223.253,1.6687,58.17500000000001,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.8471933444322985,619.6001475530923,1,7742,training
-C-2086,"2,3,6-trichlorodiphenyl  ether",InChI=1S/C12H7Cl3O/c13-9-6-7-10(14)12(11(9)15)16-8-4-2-1-3-5-8/h1-7H,RQSRPDGSUDRYLH-UHFFFAOYSA-N,ClC1=CC=C(Cl)C(=C1Cl)OC2=CC=CC=C2,-5.95,0.0,1,G1,273.546,5.439100000000002,67.98800000000003,16.0,1.0,0.0,4.0,2.0,82.0,2.0,0.0,0.0,2.0,9.23,108.51184123571292,2.3843405653411573,497.11710147761767,1,7742,training
-C-2088,n-isonicotinoyl-n'-(2-methylbenzoyl)hydrazine,"InChI=1S/C14H13N3O2/c1-10-4-2-3-5-12(10)14(19)17-16-13(18)11-6-8-15-9-7-11/h2-9H,1H3,(H,16,18)(H,17,19)",FHPBWQWLOSHMLI-UHFFFAOYSA-N,CC1=C(C=CC=C1)C(=O)NNC(=O)C2=CC=NC=C2,-2.73,0.0,1,G1,255.277,1.46482,70.34840000000003,19.0,3.0,2.0,5.0,2.0,96.0,2.0,0.0,0.0,2.0,71.09,110.19587623723592,1.9828080159235983,596.6498889464652,1,7742,training
-C-2090,dinoseb  acetate,"InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3",RDJTWDKSYLLHRW-UHFFFAOYSA-N,CCC(C)C1=C(OC(C)=O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,-2.25,0.0708999999999999,2,G3,282.252,2.941800000000001,69.76580000000001,20.0,6.0,0.0,8.0,5.0,108.0,1.0,0.0,0.0,1.0,112.58,114.20207458042688,3.6073037989964063,569.3111293243142,1,7742,training
-C-2091,7-propanoyltheophylline,"InChI=1S/C10H12N4O3/c1-4-6(15)14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5H,4H2,1-3H3",ZPUJWKXAFJEHDZ-UHFFFAOYSA-N,CCC(=O)[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-1.1,0.0,1,G1,236.231,-0.5161,61.132500000000014,17.0,7.0,0.0,7.0,1.0,90.0,2.0,0.0,0.0,2.0,78.89000000000001,95.9203633469863,3.0100778748302632,719.451842026172,1,7742,training
-C-2094,2-amino-5-naphthalenesulfonic  acid;  6-amino-1-naphthalenesulfonic acid,"InChI=1S/C10H9NO3S/c11-8-4-5-9-7(6-8)2-1-3-10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)",YUNBHHWDQDGWHC-UHFFFAOYSA-N,NC1=CC2=C(C=C1)C(=CC=C2)[S](O)(=O)=O,-2.75,0.0,1,G1,223.253,1.6687,58.17500000000002,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.892820391356086,619.6001475530923,1,7742,training
-C-2101,1-amino-5-naphthalenesulfonic  acid,"InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",DQNAQOYOSRJXFZ-UHFFFAOYSA-N,NC1=CC=CC2=C1C=CC=C2[S](O)(=O)=O,-2.35,0.0,1,G1,223.253,1.6687,58.17500000000001,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.9569505920361765,619.6001475530923,1,7742,training
-C-2103,1-amino-4-naphthalenesulfonic  acid;  4-amino-1-naphthalenesulfonic acid,"InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)",NRZRRZAVMCAKEP-UHFFFAOYSA-N,NC1=CC=C(C2=C1C=CC=C2)[S](O)(=O)=O,-2.91,0.0,1,G1,223.253,1.6687,58.17500000000001,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.961958871524338,619.6001475530923,1,7742,training
-C-2105,"3-(1-aziridinyl)-4,6-dinitro-(n-ethyl)benzamide","InChI=1S/C11H12N4O5/c1-2-12-11(16)7-5-9(13-3-4-13)10(15(19)20)6-8(7)14(17)18/h5-6H,2-4H2,1H3,(H,12,16)",YQQRZTDOPIBVHX-UHFFFAOYSA-N,CCNC(=O)C1=CC(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)N2CC2,-3.13,0.0,1,G1,280.24000000000007,1.0727,69.971,20.0,6.0,1.0,9.0,5.0,106.0,1.0,1.0,1.0,2.0,118.39000000000004,113.02745193680556,2.5917671224477914,596.7214348721607,1,7742,training
-C-2107,4-benzoylaminophenyl  acetate;  acetic acid 4-benzoylaminophenyl ester,"InChI=1S/C15H13NO3/c1-11(17)19-14-9-7-13(8-10-14)16-15(18)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,18)",MBMANTPXLYUUGC-UHFFFAOYSA-N,CC(=O)OC1=CC=C(NC(=O)C2=CC=CC=C2)C=C1,-4.14,0.0,1,G1,255.273,2.864200000000001,72.14620000000004,19.0,3.0,1.0,4.0,3.0,96.0,2.0,0.0,0.0,2.0,55.4,110.5697752819533,2.0360515655810727,576.0994989211438,1,7742,training
-C-2109,1-amino-8-naphthalenesulfonic  acid,"InChI=1S/C10H9NO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",CYJJLCDCWVZEDZ-UHFFFAOYSA-N,NC1=CC=CC2=C1C(=CC=C2)[S](O)(=O)=O,-3.07,0.0,1,G1,223.253,1.6687,58.17500000000001,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.0815943582855,2.993005479242317,614.3501475530923,1,7742,training
-C-2111,"proxicromil analog iii;  cyclohexano(6,7)chromone-2-carboxylic acid","InChI=1S/C14H12O4/c15-11-7-13(14(16)17)18-12-6-9-4-2-1-3-8(9)5-10(11)12/h5-7H,1-4H2,(H,16,17)",AGIKBILZJVNZNW-UHFFFAOYSA-N,OC(=O)C1=CC(=O)C2=C(O1)C=C3CCCCC3=C2,-1.05,0.0,1,G1,244.24599999999992,2.37,66.08530000000002,18.0,3.0,1.0,4.0,1.0,92.0,2.0,0.0,1.0,3.0,67.50999999999999,102.8540418459786,2.303712274071291,696.741588579008,1,7742,training
-C-2112,3-benzoyloxyphenyl  isothiocyanate;  benzoic acid 3-isothiocyanatophenyl ester,InChI=1S/C14H9NO2S/c16-14(11-5-2-1-3-6-11)17-13-8-4-7-12(9-13)15-10-18/h1-9H,YPRUUTYWPBBBGA-UHFFFAOYSA-N,O=C(OC1=CC=CC(=C1)N=C=S)C2=CC=CC=C2,-4.85,0.0,1,G1,255.298,3.640100000000002,72.52850000000002,18.0,4.0,0.0,4.0,3.0,88.0,2.0,0.0,0.0,2.0,38.66,109.74755161696989,2.1678526563628937,604.2008734833388,1,7742,training
-C-2114,7-methoxycarbonyltheophylline,"InChI=1S/C9H10N4O4/c1-11-6-5(7(14)12(2)8(11)15)13(4-10-6)9(16)17-3/h4H,1-3H3",JDORMWPGTNFOBC-UHFFFAOYSA-N,COC(=O)[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-1.24,0.0,1,G1,238.203,-0.9518000000000006,58.01800000000001,17.0,8.0,0.0,8.0,0.0,90.0,2.0,0.0,0.0,2.0,88.12,94.6689664620966,3.0100778748302632,720.8966854642282,1,7742,training
-C-2115,ibuprofen ester iic; n-methyl-n-[2-(2'-(4''-isobutylphenyl)propanoyloxy)acetyl]glycineamide,"InChI=1S/C18H26N2O4/c1-12(2)9-14-5-7-15(8-6-14)13(3)18(23)24-11-17(22)20(4)10-16(19)21/h5-8,12-13H,9-11H2,1-4H3,(H2,19,21)",KHKOSGDSOXGMOO-UHFFFAOYSA-N,CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC(=O)N(C)CC(N)=O,-3.41,0.0,1,G1,334.41600000000005,1.4754999999999998,91.18940000000003,24.0,4.0,1.0,6.0,8.0,132.0,1.0,0.0,0.0,1.0,89.70000000000002,142.50854438911054,2.5496900990841,581.1864862495336,1,7742,training
-C-2117,7-theophyllinylmethyl  acetate;  7-(acetoxymethyl)theophylline,"InChI=1S/C10H12N4O4/c1-6(15)18-5-14-4-11-8-7(14)9(16)13(3)10(17)12(8)2/h4H,5H2,1-3H3",BKXGMMLAXFAIGQ-UHFFFAOYSA-N,CN1C(=O)N(C)C2=C([N](COC(C)=O)C=N2)C1=O,-1.83,0.0,1,G1,252.23,-1.0457,61.98100000000002,18.0,8.0,0.0,8.0,2.0,96.0,2.0,0.0,0.0,2.0,88.12,101.0339085764932,2.696240359936178,736.6412408920515,1,7742,training
-C-2118,tropicamide,"InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3",BGDKAVGWHJFAGW-UHFFFAOYSA-N,CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2,-1.7,0.0,1,G1,284.359,2.2062,81.59680000000004,21.0,3.0,1.0,4.0,6.0,110.0,2.0,0.0,0.0,2.0,53.43000000000001,124.61338751533032,2.146782666717088,557.5174956355265,1,7742,training
-C-2119,3-isothiocyanatophenyl  nicotinate,InChI=1S/C13H8N2O2S/c16-13(10-3-2-6-14-8-10)17-12-5-1-4-11(7-12)15-9-18/h1-8H,OUAPWRYEWXOCRN-UHFFFAOYSA-N,O=C(OC1=CC=CC(=C1)N=C=S)C2=CC=CN=C2,-4.3,0.0,1,G1,256.28599999999994,3.0351000000000017,70.32350000000002,18.0,5.0,0.0,5.0,3.0,88.0,2.0,0.0,0.0,2.0,51.55,108.96719959791636,2.1678526563628937,607.3981260563111,1,7742,training
-C-2123,6-(s-octanoyloxymethyl)mercaptopurine;  6-(octanoyloxymethylthio)purine,"InChI=1S/C14H20N4O2S/c1-2-3-4-5-6-7-11(19)20-10-21-14-12-13(16-8-15-12)17-9-18-14/h8-9H,2-7,10H2,1H3,(H,15,16,17,18)",RLAQXWWETVAEAC-UHFFFAOYSA-N,CCCCCCCC(=O)OCSC1=NC=NC2=C1N=C[NH]2,-4.62,0.0,1,G1,308.407,3.3062000000000014,81.87570000000004,21.0,6.0,1.0,7.0,9.0,114.0,2.0,0.0,0.0,2.0,80.75999999999999,127.66382839957134,1.6691953827785977,572.8542786785846,1,7742,training
-C-2127,7-butyryltheophylline;  7-butanoyltheophylline,"InChI=1S/C11H14N4O3/c1-4-5-7(16)15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6H,4-5H2,1-3H3",MZWAEHYAKJOENW-UHFFFAOYSA-N,CCCC(=O)[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-1.53,0.0,1,G1,250.258,-0.1260000000000001,65.74950000000001,18.0,7.0,0.0,7.0,2.0,96.0,2.0,0.0,0.0,2.0,78.89000000000001,102.28530546138292,2.8595995031135386,735.0518865337515,1,7742,training
-C-2131,"3-(1-aziridinyl)-4,6-dinitro-(n-propyl)benzamide","InChI=1S/C12H14N4O5/c1-2-3-13-12(17)8-6-10(14-4-5-14)11(16(20)21)7-9(8)15(18)19/h6-7H,2-5H2,1H3,(H,13,17)",QTBORRHTRCJQKU-UHFFFAOYSA-N,CCCNC(=O)C1=CC(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)N2CC2,-3.89,0.0,1,G1,294.26700000000005,1.4628,74.58800000000001,21.0,6.0,1.0,9.0,6.0,112.0,1.0,1.0,1.0,2.0,118.39000000000004,119.39239405120216,2.510444479736961,611.9105035713826,1,7742,training
-C-2138,7-(ethoxycarboxymethyl)theophylline;  7-(ethoxycarbonyloxymethyl)theophylline,"InChI=1S/C11H14N4O5/c1-4-19-11(18)20-6-15-5-12-8-7(15)9(16)14(3)10(17)13(8)2/h5H,4,6H2,1-3H3",CRROIRSDBVLXGH-UHFFFAOYSA-N,CCOC(=O)OC[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-1.86,0.0,1,G1,282.25600000000003,-0.4357,68.32200000000002,20.0,9.0,0.0,9.0,3.0,108.0,2.0,0.0,0.0,2.0,97.35,112.51239592039668,2.4462441577416625,769.4370691885798,1,7742,training
-C-2139,"3-(1-aziridinyl)-4,6-dinitro-(n-isopropyl)benzamide","InChI=1S/C12H14N4O5/c1-7(2)13-12(17)8-5-10(14-3-4-14)11(16(20)21)6-9(8)15(18)19/h5-7H,3-4H2,1-2H3,(H,13,17)",UNDIGYDOFLWDTF-UHFFFAOYSA-N,CC(C)NC(=O)C1=CC(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)N2CC2,-3.5,0.0,1,G1,294.26700000000005,1.4611999999999996,74.56600000000002,21.0,6.0,1.0,9.0,5.0,112.0,1.0,1.0,1.0,2.0,118.39000000000004,119.39239405120216,2.563360584347872,624.3189552668442,1,7742,training
-C-2140,"2,2',3,5-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-7-5-9(12(16)11(15)6-7)8-3-1-2-4-10(8)14/h1-6H,NRBNBYFPJCCKTO-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C(=C1)Cl)C2=CC=CC=C2Cl,-6.23,0.0,1,G1,291.9920000000001,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.693526780615942,534.5371240740591,1,7742,training
-C-2141,7-(ethoxycarbonyl)theophylline,"InChI=1S/C10H12N4O4/c1-4-18-10(17)14-5-11-7-6(14)8(15)13(3)9(16)12(7)2/h5H,4H2,1-3H3",QSIIYGLZPGMUMS-UHFFFAOYSA-N,CCOC(=O)[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-1.65,0.0,1,G1,252.23,-0.5617000000000001,62.63500000000001,18.0,8.0,0.0,8.0,1.0,96.0,2.0,0.0,0.0,2.0,88.12,101.0339085764932,2.8595995031135386,736.6412408920517,1,7742,training
-C-2143,4-(3-phenylureido)phenyl  acetate;  acetic acid 4-(3-phenylureido)phenyl ester,"InChI=1S/C15H14N2O3/c1-11(18)20-14-9-7-13(8-10-14)17-15(19)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,19)",HYDYEUKNONPEFM-UHFFFAOYSA-N,CC(=O)OC1=CC=C(NC(=O)NC2=CC=CC=C2)C=C1,-4.44,0.0,1,G1,270.288,3.2559000000000013,76.83440000000003,20.0,3.0,2.0,5.0,3.0,102.0,2.0,0.0,0.0,2.0,67.42999999999999,116.11963746556135,1.925810402896756,594.2755078276398,1,7742,training
-C-2145,7-(propionyloxymethyl)theophylline;  7-(propanoyloxymethyl)theophylline,"InChI=1S/C11H14N4O4/c1-4-7(16)19-6-15-5-12-9-8(15)10(17)14(3)11(18)13(9)2/h5H,4,6H2,1-3H3",IMLOLBJKVGTVRZ-UHFFFAOYSA-N,CCC(=O)OC[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-2.3,0.0,1,G1,266.257,-0.6555999999999995,66.59800000000001,19.0,8.0,0.0,8.0,3.0,102.0,2.0,0.0,0.0,2.0,88.12,107.39885069088982,2.57158370313781,752.3665624590808,1,7742,training
-C-2148,nifurtoinol;  3-(hydroxymethyl)nitrofurantoin,"InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2/b10-3+",UIDWQGRXEVDFCA-XCVCLJGOSA-N,OCN1C(=O)CN(/N=C/C2=CC=C(O2)[N+]([O-])=O)C1=O,-2.91,0.0,1,G1,268.185,-0.2643000000000002,58.99020000000001,19.0,7.0,1.0,10.0,4.0,100.0,1.0,1.0,1.0,2.0,129.49,105.1999913233128,2.084165305512655,564.810994030821,1,7742,training
-C-2149,2-(3-acetylphenylamino)benzoic acid,"InChI=1S/C15H13NO3/c1-10(17)11-5-4-6-12(9-11)16-14-8-3-2-7-13(14)15(18)19/h2-9,16H,1H3,(H,18,19)",URNBQFPUGNNQRC-UHFFFAOYSA-N,CC(=O)C1=CC=CC(=C1)NC2=CC=CC=C2C(O)=O,-4.86,0.0,1,G1,255.273,3.3310000000000004,73.13050000000003,19.0,3.0,2.0,4.0,4.0,96.0,2.0,0.0,0.0,2.0,66.4,110.25046380464244,2.3362268469820053,634.7927427712117,1,7742,training
-C-2150,"2,2',3,6'-tetrachlorobiphenyl",InChI=1S/C12H6Cl4/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6H,CUGLICQCTXWQNF-UHFFFAOYSA-N,ClC1=CC=CC(=C1Cl)C2=C(Cl)C=CC=C2Cl,-6.3,0.0,1,G1,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.726323872881045,514.287124074059,1,7742,training
-C-2153,"3,3',4,4'-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6H,DHLVZXZRIZBPKG-UHFFFAOYSA-N,ClC1=C(Cl)C=C(OC2=CC=C(Cl)C(=C2)Cl)C=C1,-6.98,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.2491822930475696,504.6970467453647,1,7742,training
-C-2155,"2-aminosulfonyl-5-methylsulfonamido-1,3,4-thiadiazole","InChI=1S/C3H6N4O4S3/c1-13(8,9)7-2-5-6-3(12-2)14(4,10)11/h1H3,(H,5,7)(H2,4,10,11)",OXRPANDQRBDMRL-UHFFFAOYSA-N,C[S](=O)(=O)NC1=NN=C(S1)[S](N)(=O)=O,-1.68,0.0,1,G1,258.30600000000004,-1.4429999999999996,49.74870000000001,14.0,7.0,2.0,11.0,3.0,80.0,1.0,0.0,0.0,1.0,132.11,84.25576270005374,3.0175970496005515,527.9326651971803,1,7742,training
-C-2157,2-[(4-phenylazophenyl)hydrazono]malononitrile,"InChI=1S/C15H10N6/c16-10-15(11-17)21-20-14-8-6-13(7-9-14)19-18-12-4-2-1-3-5-12/h1-9,20H",LDBWPTYGGBUCTJ-UHFFFAOYSA-N,N#CC(=NNC1=CC=C(C=C1)N=NC2=CC=CC=C2)C#N,-4.92,0.0,1,G1,274.28700000000003,3.917060000000002,79.34370000000001,21.0,6.0,1.0,6.0,4.0,100.0,2.0,0.0,0.0,2.0,96.69,121.2305815658805,2.031787898404213,716.4735770542255,1,7742,training
-C-2158,"3,4,4',5-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-1-3-8(4-2-7)17-9-5-10(14)12(16)11(15)6-9/h1-6H,CAUBBRCOHHHCNG-UHFFFAOYSA-N,ClC1=CC=C(OC2=CC(=C(Cl)C(=C2)Cl)Cl)C=C1,-7.35,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.27152382985702,513.6970467453648,1,7742,training
-C-2159,"3,3',4,5'-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-3-8(14)5-10(4-7)17-9-1-2-11(15)12(16)6-9/h1-6H,BUPRSRBWDJVKGG-UHFFFAOYSA-N,ClC1=CC(=CC(=C1)OC2=CC=C(Cl)C(=C2)Cl)Cl,-7.32,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259454,2.276872085495677,533.9470467453648,1,7742,training
-C-2160,7-pentanoyltheophylline,"InChI=1S/C12H16N4O3/c1-4-5-6-8(17)16-7-13-10-9(16)11(18)15(3)12(19)14(10)2/h7H,4-6H2,1-3H3",SJVQUFBQNJUYFR-UHFFFAOYSA-N,CCCCC(=O)[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-2.12,0.0,1,G1,264.285,0.2640999999999998,70.36650000000002,19.0,7.0,0.0,7.0,3.0,102.0,2.0,0.0,0.0,2.0,78.89000000000001,108.65024757577952,2.701133867156717,750.6458727532737,1,7742,training
-C-2162,l-dopa benzyl ester,"InChI=1S/C16H17NO4/c17-13(8-12-6-7-14(18)15(19)9-12)16(20)21-10-11-4-2-1-3-5-11/h1-7,9,13,18-19H,8,10,17H2",KZQJKVJONMBQQU-UHFFFAOYSA-N,NC(CC1=CC(=C(O)C=C1)O)C(=O)OCC2=CC=CC=C2,-1.81,0.0,1,G1,287.31499999999994,1.711,77.68900000000002,21.0,5.0,3.0,5.0,5.0,110.0,2.0,0.0,0.0,2.0,92.78000000000002,122.15169131410283,1.884969840328267,612.9289707423741,1,7742,training
-C-2163,"2,3',4,4'-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-1-4-12(11(16)5-7)17-8-2-3-9(14)10(15)6-8/h1-6H,CAWSVYYOUZEMHA-UHFFFAOYSA-N,ClC1=CC=C(OC2=CC(=C(Cl)C=C2)Cl)C(=C1)Cl,-7.0,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.280258854573339,554.1970467453648,1,7742,training
-C-2165,"2,4,4',5-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H,KXOJXWNARBQHNX-UHFFFAOYSA-N,ClC1=CC=C(OC2=CC(=C(Cl)C=C2Cl)Cl)C=C1,-7.04,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.2962610484217487,536.9470467453648,1,7742,training
-C-2167,"1-chloro-2,4-dinitronaphthalene",InChI=1S/C10H5ClN2O4/c11-10-7-4-2-1-3-6(7)8(12(14)15)5-9(10)13(16)17/h1-5H,SKKUAUZTZZRYPW-UHFFFAOYSA-N,[O-][N+](=O)C1=C(Cl)C2=C(C=CC=C2)C(=C1)[N+]([O-])=O,-5.4,0.0,1,G1,252.61300000000003,3.309600000000001,62.26680000000001,17.0,4.0,0.0,7.0,2.0,86.0,2.0,0.0,0.0,2.0,86.28,99.72228532311344,2.9444953887522094,641.4836569202204,1,7742,training
-C-2169,"3-(aziridin-1-yl)-4,6-dinitro-n-(isobutyl)benzamide","InChI=1S/C13H16N4O5/c1-8(2)7-14-13(18)9-5-11(15-3-4-15)12(17(21)22)6-10(9)16(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,14,18)",RRIIHXZPZQGCGU-UHFFFAOYSA-N,CC(C)CNC(=O)C1=CC(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)N2CC2,-3.85,0.0,1,G1,308.29400000000004,1.7088,79.13500000000002,22.0,6.0,1.0,9.0,6.0,118.0,1.0,1.0,1.0,2.0,118.39000000000004,125.75733616559876,2.4630220295967464,639.5627744861159,1,7742,training
-C-2171,"2,3',4,5'-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-1-2-12(11(16)6-7)17-10-4-8(14)3-9(15)5-10/h1-6H,XORVNHCKWFPDLN-UHFFFAOYSA-N,ClC1=CC=C(OC2=CC(=CC(=C2)Cl)Cl)C(=C1)Cl,-7.14,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259454,2.3087182377385007,533.9470467453647,1,7742,training
-C-2172,"2,3',4',5-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-1-3-10(15)12(5-7)17-8-2-4-9(14)11(16)6-8/h1-6H,MFTPXFIGIJCNJM-UHFFFAOYSA-N,ClC1=CC=C(Cl)C(=C1)OC2=CC=C(Cl)C(=C2)Cl,-7.07,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.308146949631521,554.1970467453648,1,7742,training
-C-2173,"2,3,4,4'-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-1-3-8(4-2-7)17-10-6-5-9(14)11(15)12(10)16/h1-6H,ZPOBHUZRVVTGKB-UHFFFAOYSA-N,ClC1=CC=C(OC2=CC=C(Cl)C(=C2Cl)Cl)C=C1,-7.01,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259454,2.3031527501785183,536.9470467453648,1,7742,training
-C-2175,"2,3,4',5-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-1-3-9(4-2-7)17-11-6-8(14)5-10(15)12(11)16/h1-6H,YHQRYZGDQCSHFO-UHFFFAOYSA-N,ClC1=CC=C(OC2=CC(=CC(=C2Cl)Cl)Cl)C=C1,-7.14,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259454,2.3249978266222717,536.9470467453647,1,7742,training
-C-2176,"2,3,3',4'-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-8-5-4-7(6-10(8)15)17-11-3-1-2-9(14)12(11)16/h1-6H,JVFGXWCLGNACOG-UHFFFAOYSA-N,ClC1=C(Cl)C=C(OC2=CC=CC(=C2Cl)Cl)C=C1,-6.9,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.314179277834969,554.1970467453648,1,7742,training
-C-2177,7-(pivaloyloxymethyl)theophylline (viii),"InChI=1S/C13H18N4O4/c1-13(2,3)11(19)21-7-17-6-14-9-8(17)10(18)16(5)12(20)15(9)4/h6H,7H2,1-5H3",BFABOEKGZASJFN-UHFFFAOYSA-N,CN1C(=O)N(C)C2=C([N](COC(=O)C(C)(C)C)C=N2)C1=O,-2.17,0.0,1,G1,294.311,-0.0195000000000009,75.76200000000003,21.0,8.0,0.0,8.0,2.0,114.0,2.0,0.0,0.0,2.0,88.12,120.128734919683,2.464700963283148,819.5246687254521,1,7742,training
-C-2178,"2,3',4,5-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-2-1-3-8(4-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H,QDQGECFQVPRMEO-UHFFFAOYSA-N,ClC1=CC=CC(=C1)OC2=CC(=C(Cl)C=C2Cl)Cl,-7.27,0.0,1,G1,307.991,6.092500000000001,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259454,2.3304961380775597,554.1970467453648,1,7742,training
-C-2179,"2,4,4',6-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-1-3-9(4-2-7)17-12-10(15)5-8(14)6-11(12)16/h1-6H,YCWRSOTXXJYCKF-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C=C(Cl)C=C2Cl)C=C1,-6.83,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.328198437197118,513.6970467453648,1,7742,training
-C-2180,n-(3'-nitrophenyl)anthranilic  acid;  3'-nitrofenamic acid,"InChI=1S/C13H10N2O4/c16-13(17)11-6-1-2-7-12(11)14-9-4-3-5-10(8-9)15(18)19/h1-8,14H,(H,16,17)",NBJRFLIUYUFOIR-UHFFFAOYSA-N,OC(=O)C1=CC=CC=C1NC2=CC(=CC=C2)[N+]([O-])=O,-6.43,0.0,1,G1,258.233,3.036600000000001,69.78040000000001,19.0,4.0,2.0,6.0,4.0,96.0,2.0,0.0,0.0,2.0,92.47,108.01203319830525,2.3362268469820053,640.0452728716688,1,7742,training
-C-2181,"2,3,3',4-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-2-1-3-8(6-7)17-10-5-4-9(14)11(15)12(10)16/h1-6H,IZISEKJPNSBPRX-UHFFFAOYSA-N,ClC1=CC=CC(=C1)OC2=CC=C(Cl)C(=C2Cl)Cl,-7.09,0.0,1,G1,307.991,6.092500000000001,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259453,2.337588756762317,554.1970467453648,1,7742,training
-C-2182,"2,2',4,5'-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-2-4-11(10(16)5-7)17-12-6-8(14)1-3-9(12)15/h1-6H,XIXPEFLLHQAIOY-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C=CC(=C2)Cl)C(=C1)Cl,-6.77,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.340908611895312,554.1970467453648,1,7742,training
-C-2184,7-(propoxycarbonyl)theophylline,"InChI=1S/C11H14N4O4/c1-4-5-19-11(18)15-6-12-8-7(15)9(16)14(3)10(17)13(8)2/h6H,4-5H2,1-3H3",QIBCKFKIAKARGI-UHFFFAOYSA-N,CCCOC(=O)[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-1.45,0.0,1,G1,266.25699999999995,-0.1715999999999999,67.25200000000001,19.0,8.0,0.0,8.0,2.0,102.0,2.0,0.0,0.0,2.0,88.12,107.39885069088982,2.701133867156717,752.3665624590808,1,7742,training
-C-2185,"2,3',4',6-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-8-5-4-7(6-11(8)16)17-12-9(14)2-1-3-10(12)15/h1-6H,IZZULMOBRTYHMH-UHFFFAOYSA-N,ClC1=C(Cl)C=C(OC2=C(Cl)C=CC=C2Cl)C=C1,-6.56,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.3458990918509643,533.9470467453647,1,7742,training
-C-2186,"2,2',3,4'-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-4-5-10(9(15)6-7)17-11-3-1-2-8(14)12(11)16/h1-6H,UYVBJPIPRAJEKW-UHFFFAOYSA-N,ClC1=CC(=C(OC2=CC=CC(=C2Cl)Cl)C=C1)Cl,-6.65,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.347105015757582,554.1970467453648,1,7742,training
-C-2188,"2,3,4',6-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-1-3-8(4-2-7)17-12-10(15)6-5-9(14)11(12)16/h1-6H,HJCNTJIMUWQMSA-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C=CC(=C2Cl)Cl)C=C1,-6.64,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.3570431850388154,536.9470467453648,1,7742,training
-C-2190,"3-(aziridin-1-yl)-4,6-dinitro-n-(tert-butyl)benzamide","InChI=1S/C13H16N4O5/c1-13(2,3)14-12(18)8-6-10(15-4-5-15)11(17(21)22)7-9(8)16(19)20/h6-7H,4-5H2,1-3H3,(H,14,18)",NJDKQHDDTBKDER-UHFFFAOYSA-N,CC(C)(C)NC(=O)C1=CC(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)N2CC2,-3.17,0.0,1,G1,308.2940000000001,1.8513,79.18300000000002,22.0,6.0,1.0,9.0,4.0,118.0,1.0,1.0,1.0,2.0,118.39000000000004,125.75733616559876,2.559034357638673,661.1296749242293,1,7742,training
-C-2191,7-(butyryloxymethyl)theophylline;  7-(butanoyloxymethyl)theophylline,"InChI=1S/C12H16N4O4/c1-4-5-8(17)20-7-16-6-13-10-9(16)11(18)15(3)12(19)14(10)2/h6H,4-5,7H2,1-3H3",BCXKOIICQXXQJZ-UHFFFAOYSA-N,CCCC(=O)OC[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-1.86,0.0,1,G1,280.284,-0.2655,71.21500000000002,20.0,8.0,0.0,8.0,4.0,108.0,2.0,0.0,0.0,2.0,88.12,113.7637928052864,2.4462441577416625,768.080907459373,1,7742,training
-C-2192,"2,2',4,5-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-3-1-2-4-11(7)17-12-6-9(15)8(14)5-10(12)16/h1-6H,DRVAMLZVBNYSQE-UHFFFAOYSA-N,ClC1=C(OC2=CC(=C(Cl)C=C2Cl)Cl)C=CC=C1,-7.0,0.0,1,G1,307.991,6.092500000000001,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.3689939762202545,554.1970467453648,1,7742,training
-C-2193,"3,5-diiodotyrosine","InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)",NYPYHUZRZVSYKL-UHFFFAOYSA-N,NC(CC1=CC(=C(O)C(=C1)I)I)C(O)=O,-2.86,0.0,1,G1,432.98300000000006,1.5558,72.85600000000001,15.0,3.0,3.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,83.55000000000001,114.13978600622258,2.923727030742346,371.9390010832792,1,7742,training
-C-2194,"2,2',3,4-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-7-3-1-2-4-9(7)17-10-6-5-8(14)11(15)12(10)16/h1-6H,VTTDWGUAWMLHPR-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C=CC=C2)C(=C1Cl)Cl,-6.74,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.3762966119750866,554.1970467453648,1,7742,training
-C-2196,"2,3,4,5-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-8-6-9(11(15)12(16)10(8)14)17-7-4-2-1-3-5-7/h1-6H,QAPPZLVGIXQUJW-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(Cl)C(=C1)OC2=CC=CC=C2)Cl,-7.52,0.0,1,G1,307.991,6.092500000000001,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259458,2.405907592571789,539.9470467453647,1,7742,training
-C-2197,"3-(aziridin-1-yl)-4,6-dinitro-n,n-(diethyl)benzamide","InChI=1S/C13H16N4O5/c1-3-14(4-2)13(18)9-7-11(15-5-6-15)12(17(21)22)8-10(9)16(19)20/h7-8H,3-6H2,1-2H3",OTDNTVFTLSWXLS-UHFFFAOYSA-N,CCN(CC)C(=O)C1=CC(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)N2CC2,-2.59,0.0,1,G1,308.2940000000001,1.805,79.21530000000003,22.0,6.0,0.0,9.0,6.0,118.0,1.0,1.0,1.0,2.0,109.6,125.96730765219412,2.6048584591871045,637.5627744861159,1,7742,training
-C-2200,"2,3,4,6-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-8-6-9(14)12(11(16)10(8)15)17-7-4-2-1-3-5-7/h1-6H,WJZPRRFFZWVZJL-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(OC2=CC=CC=C2)C(=C1)Cl)Cl,-7.06,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.432738690965598,539.9470467453647,1,7742,training
-C-2201,flumequine,"InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)",DPSPPJIUMHPXMA-UHFFFAOYSA-N,CC1CCC2=CC(=CC3=C2N1C=C(C(O)=O)C3=O)F,-3.74,0.0050000000000001,2,G3,261.25199999999995,2.346,68.15730000000002,19.0,3.0,1.0,5.0,1.0,98.0,2.0,0.0,1.0,3.0,59.3,107.6443798924376,2.534425296750556,763.3556201182145,1,7742,training
-C-2202,"2,3,5,6-tetrachlorodiphenyl  ether",InChI=1S/C12H6Cl4O/c13-8-6-9(14)11(16)12(10(8)15)17-7-4-2-1-3-5-7/h1-6H,UFGXCDQXRUFDMA-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(Cl)C(=C1)Cl)OC2=CC=CC=C2,-7.02,0.0,1,G1,307.991,6.092500000000002,72.99800000000002,17.0,1.0,0.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,9.23,118.81510746259455,2.4566989948132,513.6970467453648,1,7742,training
-C-2204,7-(butoxycarbonyl)theophylline,"InChI=1S/C12H16N4O4/c1-4-5-6-20-12(19)16-7-13-9-8(16)10(17)15(3)11(18)14(9)2/h7H,4-6H2,1-3H3",NVWQRLZUBQMAOX-UHFFFAOYSA-N,CCCCOC(=O)[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-1.93,0.0,1,G1,280.284,0.2184999999999999,71.86900000000001,20.0,8.0,0.0,8.0,3.0,108.0,2.0,0.0,0.0,2.0,88.12,113.7637928052864,2.5475302511695155,768.080907459373,1,7742,training
-C-2205,7-(pentanoyloxymethyl)theophylline,"InChI=1S/C13H18N4O4/c1-4-5-6-9(18)21-8-17-7-14-11-10(17)12(19)16(3)13(20)15(11)2/h7H,4-6,8H2,1-3H3",YWTLHUJMKYJQNI-UHFFFAOYSA-N,CCCCC(=O)OC[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-2.37,0.0,1,G1,294.31100000000004,0.1246,75.83200000000002,21.0,8.0,0.0,8.0,5.0,114.0,2.0,0.0,0.0,2.0,88.12,120.128734919683,2.326856309125425,783.790772878825,1,7742,training
-C-2206,"5-creatinylamido-2-sulfamoyl-1,3,4-thiadiazole","InChI=1S/C6H11N7O3S2/c1-13(4(7)8)2-3(14)10-5-11-12-6(17-5)18(9,15)16/h2H2,1H3,(H3,7,8)(H2,9,15,16)(H,10,11,14)",UGKZABQBFUBOFG-UHFFFAOYSA-N,CN(CC(=O)NC1=NN=C(S1)[S](N)(=O)=O)C(N)=N,-1.14,0.0,1,G1,293.334,-2.050729999999999,64.456,18.0,7.0,4.0,12.0,4.0,100.0,1.0,0.0,0.0,1.0,168.15,106.53641061735313,2.661576349868572,565.4908737239568,1,7742,training
-C-2208,chlorzoxazone-n-methyl hemisuccinate,"InChI=1S/C12H10ClNO6/c13-7-1-2-9-8(5-7)14(12(18)20-9)6-19-11(17)4-3-10(15)16/h1-2,5H,3-4,6H2,(H,15,16)",IRAKAHJFDQRYNL-UHFFFAOYSA-N,OC(=O)CCC(=O)OCN1C(=O)OC2=CC=C(Cl)C=C12,-3.41,0.0,1,G1,299.666,1.6134,68.4458,20.0,6.0,1.0,8.0,5.0,106.0,2.0,0.0,0.0,2.0,98.74,116.85733846354974,2.1148992609543944,716.296113694193,1,7742,training
-C-2212,"1-[3-(aziridin-1-yl)-4,6-dinitrobenzoyl]piperidine","InChI=1S/C14H16N4O5/c19-14(16-4-2-1-3-5-16)10-8-12(15-6-7-15)13(18(22)23)9-11(10)17(20)21/h8-9H,1-7H2",DFFPUVDMNIWTAL-UHFFFAOYSA-N,[O-][N+](=O)C1=C(C=C(C(=O)N2CCCCC2)C(=C1)[N+]([O-])=O)N3CC3,-3.17,0.0,1,G1,320.30500000000006,1.9491,81.71830000000003,23.0,6.0,0.0,9.0,4.0,122.0,1.0,2.0,2.0,3.0,109.6,131.32641861306146,2.0611907190423446,679.9903536727077,1,7742,training
-C-2215,"8,9,10,11-tetrahydro-7-methyl-1,2-benzanthracene; 8,9,10,11-tetrahydro-7-methyl-benz[a]anthracene","InChI=1S/C19H18/c1-13-16-8-4-3-7-15(16)12-19-17(13)11-10-14-6-2-5-9-18(14)19/h2,5-6,9-12H,3-4,7-8H2,1H3",XGQBUGNCZRJKJR-UHFFFAOYSA-N,CC1=C2C=CC3=C(C=CC=C3)C2=CC4=C1CCCC4,-6.75,0.0,1,G1,246.35299999999992,5.180220000000004,82.83300000000004,19.0,0.0,0.0,0.0,0.0,94.0,3.0,0.0,1.0,4.0,0.0,113.6136116014212,2.171740908419932,780.7446702833802,1,7742,training
-C-2217,7-(hexanoyloxymethyl)theophylline,"InChI=1S/C14H20N4O4/c1-4-5-6-7-10(19)22-9-18-8-15-12-11(18)13(20)17(3)14(21)16(12)2/h8H,4-7,9H2,1-3H3",UXSMYWBTLMYEGK-UHFFFAOYSA-N,CCCCCC(=O)OC[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-2.64,0.0,1,G1,308.338,0.5146999999999997,80.44900000000003,22.0,8.0,0.0,8.0,6.0,120.0,2.0,0.0,0.0,2.0,88.12,126.4936770340796,2.216492870547356,799.5013449262239,1,7742,training
-C-2218,6-acetyloxymethylthio-9-acetyloxymethylpurine,"InChI=1S/C11H12N4O4S/c1-7(16)18-5-15-4-14-9-10(15)12-3-13-11(9)20-6-19-8(2)17/h3-4H,5-6H2,1-2H3",BGNHXVMZTVHITP-UHFFFAOYSA-N,CC(=O)OCSC1=NC=NC2=C1N=C[N]2COC(C)=O,-2.54,0.0,1,G1,296.30800000000005,0.9596,69.57900000000002,20.0,9.0,0.0,9.0,5.0,106.0,2.0,0.0,0.0,2.0,96.20000000000002,118.05404087252752,2.161472744971036,642.38487468897,1,7742,training
-C-2220,"n-[3-(aziridin-1-yl)-4,6-dinitrobenzoyl]morpholine","InChI=1S/C13H14N4O6/c18-13(15-3-5-23-6-4-15)9-7-11(14-1-2-14)12(17(21)22)8-10(9)16(19)20/h7-8H,1-6H2",LUZNBBPGOHLPBY-UHFFFAOYSA-N,[O-][N+](=O)C1=C(C=C(C(=O)N2CCOCC2)C(=C1)[N+]([O-])=O)N3CC3,-2.89,0.0,1,G1,322.27700000000004,0.7953999999999999,78.68630000000002,23.0,7.0,0.0,10.0,4.0,122.0,1.0,2.0,2.0,3.0,118.83000000000004,130.07502172817175,2.0611907190423446,681.2874717157897,1,7742,training
-C-2224,"2-sulfamoyl-4-methyl-5-mesylimido-1,3,4-thiadiazoline;  nr.29","InChI=1S/C4H8N4O4S3/c1-8-3(7-14(2,9)10)13-4(6-8)15(5,11)12/h1-2H3,(H2,5,11,12)",RNJWMMREPOUHCP-UHFFFAOYSA-N,CN1N=C(SC1=N[S](C)(=O)=O)[S](N)(=O)=O,-2.05,0.0,1,G1,272.333,-2.010699999999998,52.86500000000001,15.0,7.0,1.0,11.0,2.0,86.0,1.0,0.0,0.0,1.0,124.48,90.17613660329772,3.5108327682965035,633.6718132901968,1,7742,training
-C-2230,"2,2',3,3',5-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-6-4-8(12(17)10(15)5-6)7-2-1-3-9(14)11(7)16/h1-5H,SUBRHHYLRGOTHL-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C(=C1)C2=C(Cl)C(=CC=C2)Cl)Cl,-6.96,0.0,1,G1,326.437,6.620600000000001,76.928,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.7250997992331127,577.3489383657761,1,7742,training
-C-2236,"tolcapone;  3,4-dihydroxy-4'-methyl-5-nitrobenzophenone","InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3",MIQPIUSUKVNLNT-UHFFFAOYSA-N,CC1=CC=C(C=C1)C(=O)C2=CC(=C(O)C(=C2)O)[N+]([O-])=O,-4.17,0.0,1,G1,273.244,2.5454200000000013,71.03750000000001,20.0,5.0,2.0,6.0,3.0,102.0,2.0,0.0,0.0,2.0,100.67,113.6213468812898,2.498650958063002,691.4556053660621,1,7742,training
-C-2238,"sulfatroxazole;  4,5-dimethyl-3-sulfaisoxazole","InChI=1S/C11H13N3O3S/c1-7-8(2)17-13-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)",DAUFGBIKKGOPJA-UHFFFAOYSA-N,CC1=C(C)C(=NO1)N[S](=O)(=O)C2=CC=C(N)C=C2,-2.19,0.0,1,G1,267.31,1.67444,67.63990000000003,18.0,5.0,2.0,7.0,3.0,96.0,2.0,0.0,0.0,2.0,98.22,104.83424387818276,2.327592361324992,659.3419266315425,1,7742,training
-C-2239,proxicromil analog ii;  deshydroxyproxicromil,"InChI=1S/C17H18O4/c1-2-5-12-11-7-4-3-6-10(11)8-13-14(18)9-15(17(19)20)21-16(12)13/h8-9H,2-7H2,1H3,(H,19,20)",DLKZWVIRKURGIR-UHFFFAOYSA-N,CCCC1=C2CCCCC2=CC3=C1OC(=CC3=O)C(O)=O,-1.9,0.0,1,G1,286.327,3.3225000000000016,80.08030000000004,21.0,3.0,1.0,4.0,3.0,110.0,2.0,0.0,1.0,3.0,67.50999999999999,121.9488681891684,2.3774429031156847,770.4342617608696,1,7742,training
-C-2240,3-(hydroxymethyl)phenytoin,"InChI=1S/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,19H,11H2,(H,17,21)",QQBKLRXLVRDKEB-UHFFFAOYSA-N,OCN1C(=O)NC(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3,-3.3,0.585,2,G2,282.29900000000004,1.4317999999999995,76.12750000000004,21.0,3.0,2.0,5.0,3.0,106.0,2.0,1.0,1.0,3.0,69.64,121.36940843571318,2.229325528148588,630.936148789902,1,7742,training
-C-2241,7-(hexyloxycarbonyl)theophylline,"InChI=1S/C14H20N4O4/c1-4-5-6-7-8-22-14(21)18-9-15-11-10(18)12(19)17(3)13(20)16(11)2/h9H,4-8H2,1-3H3",UORJFFDRYWJWQH-UHFFFAOYSA-N,CCCCCCOC(=O)[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-3.0,0.0,1,G1,308.3380000000001,0.9986999999999996,81.10300000000004,22.0,8.0,0.0,8.0,5.0,120.0,2.0,0.0,0.0,2.0,88.12,126.4936770340796,2.2763049018631247,799.5013449262239,1,7742,training
-C-2243,"3,3',4,4',5-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-8-2-1-6(3-9(8)14)18-7-4-10(15)12(17)11(16)5-7/h1-5H,WDBLKMRZRGLISL-UHFFFAOYSA-N,ClC1=CC=C(OC2=CC(=C(Cl)C(=C2)Cl)Cl)C=C1Cl,-8.25,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.310405068645609,574.0119082804619,1,7742,training
-C-2245,"2,3',4,4',5-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-7-2-1-6(3-8(7)14)18-12-5-10(16)9(15)4-11(12)17/h1-5H,NRAVUGAGYOBXIG-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C=C(Cl)C(=C2)Cl)C=C1Cl,-7.83,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.3354601302003597,597.2619082804617,1,7742,training
-C-2247,"2',3,4,4',5-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-2-11(8(14)3-6)18-7-4-9(15)12(17)10(16)5-7/h1-5H,BUAXMSGDEZZOJD-UHFFFAOYSA-N,ClC1=CC=C(OC2=CC(=C(Cl)C(=C2)Cl)Cl)C(=C1)Cl,-7.89,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.341210361235431,574.0119082804619,1,7742,training
-C-2248,1-benzoylallopurinol,"InChI=1S/C12H8N4O2/c17-11-9-6-15-16(10(9)13-7-14-11)12(18)8-4-2-1-3-5-8/h1-7H,(H,13,14,17)",OEYHHMLIRPBEEB-UHFFFAOYSA-N,O=C1NC=NC2=C1C=N[N]2C(=O)C3=CC=CC=C3,-4.23,0.0,1,G1,240.222,0.8081000000000003,64.31920000000001,18.0,5.0,1.0,6.0,1.0,88.0,3.0,0.0,0.0,3.0,80.64,100.90467759063424,2.191851010345425,773.3766762961175,1,7742,training
-C-2249,"2,4'-ddt","InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H",CVUGPAFCQJIYDT-UHFFFAOYSA-N,ClC1=CC=C(C=C1)C(C2=C(Cl)C=CC=C2)C(Cl)(Cl)Cl,-7.13,0.2549000000000001,2,G3,354.491,6.495500000000002,85.03700000000002,19.0,0.0,0.0,5.0,2.0,100.0,2.0,0.0,0.0,2.0,0.0,136.73471268876256,2.546652599180588,556.7941614219593,1,7742,training
-C-2250,"2,3',4,5,5'-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-7(14)3-8(2-6)18-12-5-10(16)9(15)4-11(12)17/h1-5H,XIFRTJZLSYOLIU-UHFFFAOYSA-N,ClC1=CC(=CC(=C1)Cl)OC2=C(Cl)C=C(Cl)C(=C2)Cl,-8.06,0.0,1,G1,342.43600000000004,6.745900000000001,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.363724729239769,577.0119082804617,1,7742,training
-C-2251,"2,3,3',4',5-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-3-10(16)12(17)11(4-6)18-7-1-2-8(14)9(15)5-7/h1-5H,ZVFHTYGIYIXYOJ-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C(=C1)Cl)OC2=CC=C(Cl)C(=C2)Cl,-7.83,0.0,1,G1,342.43600000000004,6.745900000000001,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.3636445664585937,597.2619082804617,1,7742,training
-C-2252,"2,2',4,4',5-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H,AVURWLKSFZBANQ-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C=C(Cl)C(=C2)Cl)C(=C1)Cl,-7.61,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.3669730660402712,597.2619082804617,1,7742,training
-C-2253,"2,3,3',4,5'-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-3-7(14)5-8(4-6)18-10-2-1-9(15)11(16)12(10)17/h1-5H,HCTKORQPUZCIAO-UHFFFAOYSA-N,ClC1=CC(=CC(=C1)Cl)OC2=C(Cl)C(=C(Cl)C=C2)Cl,-7.86,0.0,1,G1,342.4359999999999,6.745900000000001,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.369670064491223,577.0119082804617,1,7742,training
-C-2254,"2,3,4,4',5-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-3-7(4-2-6)18-9-5-8(14)10(15)12(17)11(9)16/h1-5H,WSTVMACYLXUQIM-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=C(Cl)C(=C2)Cl)Cl)C=C1,-8.06,0.0,1,G1,342.4359999999999,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.375997248042164,580.0119082804619,1,7742,training
-C-2255,"2,3',4,4',6-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-3-10(16)12(11(17)4-6)18-7-1-2-8(14)9(15)5-7/h1-5H,POOXVKSDWCXIBU-UHFFFAOYSA-N,ClC1=CC(=C(OC2=CC=C(Cl)C(=C2)Cl)C(=C1)Cl)Cl,-7.62,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.3666323735966874,574.0119082804619,1,7742,training
-C-2257,4-sulfapyrimidin-2-one,"InChI=1S/C10H10N4O3S/c11-7-1-3-8(4-2-7)18(16,17)14-9-5-6-12-10(15)13-9/h1-6H,11H2,(H2,12,13,14,15)",VCOUXVOVQPWIOT-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=NC(=O)NC=C2,-3.55,0.0,1,G1,266.282,0.1528999999999997,66.5206,18.0,5.0,3.0,8.0,3.0,94.0,2.0,0.0,0.0,2.0,117.94,102.7398441605336,2.326419604781312,706.4026929919846,1,7742,training
-C-2258,"2,2',3,4,4'-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H,RSBUDFTVQYJNHK-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=C(Cl)C=C2)Cl)C(=C1)Cl,-7.44,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.372918401291726,597.2619082804617,1,7742,training
-C-2259,"2,2',4,5,5'-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-2-7(14)11(3-6)18-12-5-9(16)8(15)4-10(12)17/h1-5H,MKIAKZAWONVRFF-UHFFFAOYSA-N,ClC1=CC=C(Cl)C(=C1)OC2=C(Cl)C=C(Cl)C(=C2)Cl,-7.56,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.3954471546826523,597.2619082804617,1,7742,training
-C-2260,"2,2',3,4',5-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-2-10(8(15)3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5H,QPEBRZQSEUOWPA-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=CC(=C2)Cl)Cl)C(=C1)Cl,-7.64,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.3959185128768183,597.2619082804617,1,7742,training
-C-2261,"2,3,3',4',6-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-7-2-1-6(5-10(7)16)18-12-9(15)4-3-8(14)11(12)17/h1-5H,KASGFDPQAMDPAZ-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=CC=C2Cl)Cl)C=C1Cl,-7.35,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.394930024914095,597.2619082804617,1,7742,training
-C-2262,"2,3,4,4',6-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-3-7(4-2-6)18-12-9(15)5-8(14)10(16)11(12)17/h1-5H,LUNNFBBTEHRYMW-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=C(Cl)C=C2Cl)Cl)C=C1,-7.77,0.0,1,G1,342.4359999999999,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.4017673566009763,580.0119082804619,1,7742,training
-C-2263,theophyllin-7-ylmethyl octanoate;  7-(octanoyloxymethyl)theophylline,"InChI=1S/C16H24N4O4/c1-4-5-6-7-8-9-12(21)24-11-20-10-17-14-13(20)15(22)19(3)16(23)18(14)2/h10H,4-9,11H2,1-3H3",GZVOWHYYFUOPAE-UHFFFAOYSA-N,CCCCCCCC(=O)OC[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-3.45,0.0,1,G1,336.39200000000005,1.2949,89.68300000000004,24.0,8.0,0.0,8.0,8.0,132.0,2.0,0.0,0.0,2.0,88.12,139.22356126287286,2.0259034490108947,830.9405942045671,1,7742,training
-C-2264,"2,2',4,4',6-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H,FONWDRSQXQZNBN-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C=C(Cl)C=C2Cl)C(=C1)Cl,-7.33,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.399017772309855,574.0119082804617,1,7742,training
-C-2265,"2,2',3',4,5-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-2-1-3-10(12(6)17)18-11-5-8(15)7(14)4-9(11)16/h1-5H,ABYZYVAIOYICJQ-UHFFFAOYSA-N,ClC1=C(Cl)C(=CC=C1)OC2=C(Cl)C=C(Cl)C(=C2)Cl,-7.48,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.400717383174895,597.2619082804617,1,7742,training
-C-2266,"2,2',3,4,5'-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-2-7(14)10(5-6)18-9-4-3-8(15)11(16)12(9)17/h1-5H,SCLCXTQIVCULDR-UHFFFAOYSA-N,ClC1=CC=C(Cl)C(=C1)OC2=C(Cl)C(=C(Cl)C=C2)Cl,-7.7,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.4015485723909755,597.2619082804617,1,7742,training
-C-2267,"amicarbalide;  n,n'-di(3-amidinophenyl)urea","InChI=1S/C15H16N6O/c16-13(17)9-3-1-5-11(7-9)20-15(22)21-12-6-2-4-10(8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)",KRUVSRGJKCHYMY-UHFFFAOYSA-N,NC(=N)C1=CC(=CC=C1)NC(=O)NC2=CC(=CC=C2)C(N)=N,-1.77,0.0,1,G1,296.334,1.89874,87.55760000000002,22.0,3.0,6.0,7.0,4.0,112.0,2.0,0.0,0.0,2.0,140.87,126.8950535285657,2.0688749042532333,678.8174605907893,1,7742,training
-C-2268,"2,2',3,3',4-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-2-1-3-8(10(6)15)18-9-5-4-7(14)11(16)12(9)17/h1-5H,ABRDPORILGADAP-UHFFFAOYSA-N,ClC1=C(Cl)C(=CC=C1)OC2=C(Cl)C(=C(Cl)C=C2)Cl,-7.38,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.4068188008832183,597.2619082804617,1,7742,training
-C-2269,"2,3,4',5,6-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-3-7(4-2-6)18-12-10(16)8(14)5-9(15)11(12)17/h1-5H,UETIKWAWMZLQQZ-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=CC(=C2Cl)Cl)Cl)C=C1,-7.76,0.0,1,G1,342.4359999999999,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.424973938158085,553.7619082804619,1,7742,training
-C-2271,"2,2',3,4',6-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-1-4-10(9(16)5-6)18-12-8(15)3-2-7(14)11(12)17/h1-5H,BRNKJDZWZYZVNM-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=CC=C2Cl)Cl)C(=C1)Cl,-7.24,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.428085838478132,597.2619082804617,1,7742,training
-C-2272,"2,2',4,5,6'-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-2-1-3-7(14)12(6)18-11-5-9(16)8(15)4-10(11)17/h1-5H,BOJBTUWEQMUWHT-UHFFFAOYSA-N,ClC1=CC=CC(=C1OC2=C(Cl)C=C(Cl)C(=C2)Cl)Cl,-7.12,0.0,1,G1,342.4359999999999,6.745900000000001,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.432899227268091,577.0119082804617,1,7742,training
-C-2273,"2,2',3,4,6'-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-6-4-5-9(11(17)10(6)16)18-12-7(14)2-1-3-8(12)15/h1-5H,JGXAONSRHOSPTJ-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(OC2=C(Cl)C=CC=C2Cl)C=C1)Cl,-7.23,0.0,1,G1,342.43600000000004,6.745900000000002,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947627,2.4391630773682094,577.0119082804617,1,7742,training
-C-2274,naproxen 2-(2-aminoacetoxy)ethyl ester,"InChI=1S/C18H21NO5/c1-12(18(21)24-8-7-23-17(20)11-19)13-3-4-15-10-16(22-2)6-5-14(15)9-13/h3-6,9-10,12H,7-8,11,19H2,1-2H3",SZSNDQZFLGGEBX-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OCCOC(=O)CN,-1.98,0.0,1,G1,331.3680000000001,1.997,89.88740000000004,24.0,6.0,1.0,6.0,7.0,128.0,2.0,0.0,0.0,2.0,87.85000000000001,140.03617515202592,1.9781847197470543,728.4209424993747,1,7742,training
-C-2275,"2-sulfamoyl-5-(n,n-dimethylsulfamoylamido)-1,3,4-thiadiazole","InChI=1S/C4H9N5O4S3/c1-9(2)16(12,13)8-3-6-7-4(14-3)15(5,10)11/h1-2H3,(H,6,8)(H2,5,10,11)",OXCKOUMFAKPIEL-UHFFFAOYSA-N,CN(C)[S](=O)(=O)NC1=NN=C(S1)[S](N)(=O)=O,-2.68,0.0,1,G1,287.34800000000007,-1.5961999999999987,57.51170000000001,16.0,7.0,2.0,12.0,4.0,92.0,1.0,0.0,0.0,1.0,135.35,96.5159159952822,2.9847517879216365,572.5698831104077,1,7742,training
-C-2276,"2,3,4,5,6-pentachlorodiphenyl  ether",InChI=1S/C12H5Cl5O/c13-7-8(14)10(16)12(11(17)9(7)15)18-6-4-2-1-3-5-6/h1-5H,JDWOFUWJURZFFF-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(OC2=CC=CC=C2)C(=C1Cl)Cl)Cl,-7.94,0.0,1,G1,342.4359999999999,6.745900000000001,78.00800000000001,18.0,1.0,0.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,9.23,129.11837368947624,2.519649990855332,553.7619082804619,1,7742,training
-C-2277,"s6,9-bis(propanoyloxymethyl)-6-mercaptopurine","InChI=1S/C13H16N4O4S/c1-3-9(18)20-7-17-6-16-11-12(17)14-5-15-13(11)22-8-21-10(19)4-2/h5-6H,3-4,7-8H2,1-2H3",CTMFEUPSVOSORU-UHFFFAOYSA-N,CCC(=O)OCSC1=NC=NC2=C1N=C[N]2COC(=O)CC,-2.78,0.0,1,G1,324.36200000000014,1.7397999999999998,78.81300000000003,22.0,9.0,0.0,9.0,7.0,118.0,2.0,0.0,0.0,2.0,96.20000000000002,130.78392510132073,2.0793652557950297,673.1038840347659,1,7742,training
-C-2279,"diclofop;  (rs)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid","InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)",OOLBCHYXZDXLDS-UHFFFAOYSA-N,CC(OC1=CC=C(OC2=C(Cl)C=C(Cl)C=C2)C=C1)C(O)=O,-5.04,0.0,1,G1,327.163,4.637600000000003,80.70380000000004,21.0,3.0,1.0,6.0,5.0,110.0,2.0,0.0,0.0,2.0,55.76,131.37270243376773,2.068142491352373,640.6219189998242,1,7742,training
-C-2282,carprofen;  6-chloro-alpha-methyl-9h-carbazole-2-acetic acid,"InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)",PUXBGTOOZJQSKH-UHFFFAOYSA-N,CC(C(O)=O)C1=CC2=C(C=C1)C3=C([NH]2)C=CC(=C3)Cl,-4.7,0.0,1,G1,273.71900000000005,4.162600000000002,76.86550000000003,19.0,1.0,2.0,4.0,2.0,96.0,3.0,0.0,0.0,3.0,53.09,114.35774102629294,2.243216955783085,791.2908570767097,1,7742,training
-C-2285,naproxen 1-(2-aminoacetoxy)ethyl ester,"InChI=1S/C18H21NO5/c1-11(18(21)24-12(2)23-17(20)10-19)13-4-5-15-9-16(22-3)7-6-14(15)8-13/h4-9,11-12H,10,19H2,1-3H3",WVZTUUIUEUVJGM-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OC(C)OC(=O)CN,-2.44,0.0,1,G1,331.3680000000001,2.343,89.61540000000004,24.0,6.0,1.0,6.0,6.0,128.0,2.0,0.0,0.0,2.0,87.85000000000001,140.0361751520259,2.1050048125229,743.2665815648071,1,7742,training
-C-2286,"danthron;  1,8-dihydroxyanthraquinone","InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H",QBPFLULOKWLNNW-UHFFFAOYSA-N,OC1=CC=CC2=C1C(=O)C3=C(C=CC=C3O)C2=O,-5.19,0.0,1,G1,240.214,1.8732,63.078600000000016,18.0,4.0,2.0,4.0,0.0,88.0,2.0,0.0,1.0,3.0,74.6,102.12406210530456,2.3989305393536,643.4353339687133,1,7742,training
-C-2287,1-methyl-4-sulfapyrimidin-2-one,"InChI=1S/C11H12N4O3S/c1-15-7-6-10(13-11(15)16)14-19(17,18)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,16)",QOPHKHWJLOYIDO-UHFFFAOYSA-N,CN1C=CC(=NC1=O)N[S](=O)(=O)C2=CC=C(N)C=C2,-2.36,0.0,1,G1,280.309,0.1632999999999999,71.14090000000002,19.0,6.0,2.0,8.0,3.0,100.0,2.0,0.0,0.0,2.0,107.08,109.31475776152556,2.3308844265183524,750.2549200647442,1,7742,training
-C-2290,acetic acid 4-(4-acetylaminobenzoylamino)phenyl ester,"InChI=1S/C17H16N2O4/c1-11(20)18-14-5-3-13(4-6-14)17(22)19-15-7-9-16(10-8-15)23-12(2)21/h3-10H,1-2H3,(H,18,20)(H,19,22)",MGJXRNWWFDAVMQ-UHFFFAOYSA-N,CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=C(OC(C)=O)C=C2,-4.41,0.0,1,G1,312.32500000000005,2.8226000000000013,86.44990000000003,23.0,4.0,2.0,6.0,4.0,118.0,2.0,0.0,0.0,2.0,84.5,133.01104379439832,2.005071408717631,721.2635163368137,1,7742,training
-C-2291,8-phenyltheophylline,"InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)",PJFMAVHETLRJHJ-UHFFFAOYSA-N,CN1C(=O)N(C)C2=C([NH]C(=N2)C3=CC=CC=C3)C1=O,-5.0,0.0,1,G1,256.26500000000004,0.6273,72.01170000000002,19.0,5.0,1.0,6.0,1.0,96.0,3.0,0.0,0.0,3.0,72.68,107.51113762322149,2.398129065855696,871.2799878789172,1,7742,training
-C-2293,proxicromil,"InChI=1S/C17H18O5/c1-2-5-11-9-6-3-4-7-10(9)15(19)14-12(18)8-13(17(20)21)22-16(11)14/h8,19H,2-7H2,1H3,(H,20,21)",VFFTVZUIDYJUQS-UHFFFAOYSA-N,CCCC1=C2OC(=CC(=O)C2=C(O)C3=C1CCCC3)C(O)=O,-2.68,0.0,1,G1,302.326,3.028100000000001,81.74510000000002,22.0,4.0,2.0,5.0,3.0,116.0,2.0,0.0,1.0,3.0,87.74000000000001,126.74310194136444,2.456156422353029,816.1347087478756,1,7742,training
-C-2297,norfloxacin,"InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)",OGJPXUAPXNRGGI-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N3CCNCC3)C(=C2)F,-2.76,0.1,2,G3,319.33600000000007,1.2683,85.88200000000003,23.0,5.0,2.0,7.0,3.0,122.0,2.0,1.0,1.0,3.0,74.57000000000001,131.68395997504226,2.2435848523617365,825.4107594006955,1,7742,training
-C-2298,"s6,9-bis(butanoyloxymethyl)-6-mercaptopurine; 9-(butanoyloxymethyl)-6-(butanoyloxymethylthio)purine","InChI=1S/C15H20N4O4S/c1-3-5-11(20)22-9-19-8-18-13-14(19)16-7-17-15(13)24-10-23-12(21)6-4-2/h7-8H,3-6,9-10H2,1-2H3",SFXAJOVEEUKUPY-UHFFFAOYSA-N,CCCC(=O)OCSC1=NC=NC2=C1N=C[N]2COC(=O)CCC,-3.71,0.0,1,G1,352.4160000000002,2.5200000000000005,88.04700000000004,24.0,9.0,0.0,9.0,9.0,130.0,2.0,0.0,0.0,2.0,96.20000000000002,143.51380933011396,1.999551897066473,703.8389218819835,1,7742,training
-C-2300,n4-acetylsulfadiazine,"InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)",NJIZUWGMNCUKGU-UHFFFAOYSA-N,CC(=O)NC1=CC=C(C=C1)[S](=O)(=O)NC2=NC=CC=N2,-3.59,0.0,1,G1,292.32,1.2357999999999998,73.58620000000002,20.0,5.0,2.0,8.0,4.0,104.0,2.0,0.0,0.0,2.0,101.05,115.67969987592213,2.194477786981241,699.242110808317,1,7742,training
-C-2303,"2,3,3',4,4',5'-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-6-1-2-9(12(18)11(6)17)19-5-3-7(14)10(16)8(15)4-5/h1-4H,FEIDIWDEJQVIPO-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(OC2=CC(=C(Cl)C(=C2)Cl)Cl)C=C1)Cl,-8.49,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.4216399163579,2.3944548643902235,617.3521141858682,1,7742,training
-C-2305,1-acetoxymethyl-3-benzoyl-5-fluorouracil,"InChI=1S/C14H11FN2O5/c1-9(18)22-8-16-7-11(15)13(20)17(14(16)21)12(19)10-5-3-2-4-6-10/h2-7H,8H2,1H3",PUXWCWJFSQGEGX-UHFFFAOYSA-N,CC(=O)OCN1C=C(F)C(=O)N(C1=O)C(=O)C2=CC=CC=C2,-3.34,0.0,1,G1,306.249,0.3581999999999993,72.85650000000001,22.0,7.0,0.0,8.0,3.0,114.0,2.0,0.0,0.0,2.0,87.37,122.73267375083933,2.5566229085741443,838.5470810765916,1,7742,training
-C-2306,o-[(4-morpholinomethyl)benzoyl]metronidazole,"InChI=1S/C18H22N4O5/c1-14-19-12-17(22(24)25)21(14)8-11-27-18(23)16-4-2-15(3-5-16)13-20-6-9-26-10-7-20/h2-5,12H,6-11,13H2,1H3",QFLZEYUXHIFILY-UHFFFAOYSA-N,CC1=NC=C([N]1CCOC(=O)C2=CC=C(CN3CCOCC3)C=C2)[N+]([O-])=O,-2.89,0.0,1,G1,374.39700000000016,1.7889199999999998,96.43890000000006,27.0,8.0,0.0,9.0,7.0,144.0,2.0,1.0,1.0,3.0,99.73,156.20734704191807,1.5073150571637464,796.5833590904681,1,7742,training
-C-2307,"n1-(3,4-dichlorophenyl)sulfanilamide;  3,4-dichloro-1-sulfabenzene","InChI=1S/C12H10Cl2N2O2S/c13-11-6-3-9(7-12(11)14)16-19(17,18)10-4-1-8(15)2-5-10/h1-7,16H,15H2",CDCMAMVXGZBIAX-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=CC=C(Cl)C(=C2)Cl,-4.94,0.0,1,G1,317.197,3.376400000000001,78.12490000000001,19.0,3.0,2.0,7.0,3.0,100.0,2.0,0.0,0.0,2.0,72.19,120.74555855236017,2.304477129711624,700.1693645265303,1,7742,training
-C-2308,5-amino-2-methoxy-sulfabenzene,"InChI=1S/C13H15N3O3S/c1-19-13-7-4-10(15)8-12(13)16-20(17,18)11-5-2-9(14)3-6-11/h2-8,16H,14-15H2,1H3",XNBPWMJDOGVRNA-UHFFFAOYSA-N,COC1=C(N[S](=O)(=O)C2=CC=C(N)C=C2)C=C(N)C=C1,-5.08,0.0,1,G1,293.348,1.6604,79.06930000000001,20.0,5.0,3.0,7.0,4.0,106.0,2.0,0.0,0.0,2.0,107.44,116.95740413951306,2.3748800790813736,712.1412819746462,1,7742,training
-C-2309,enoxacin,"InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)",IDYZIJYBMGIQMJ-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(N3CCNCC3)C(=C2)F,-2.92,0.0,1,G1,320.32400000000007,0.6633000000000002,83.67700000000004,23.0,6.0,2.0,8.0,3.0,122.0,2.0,1.0,1.0,3.0,87.46,130.90360795598875,2.2435848523617365,827.5622879687312,1,7742,training
-C-2310,"5-[(n,n-dimethylaminosulfonyl)imido]-4-methyl-2-aminosulfonyl-1,3,4-thiadiazoline","InChI=1S/C5H11N5O4S3/c1-9(2)17(13,14)8-4-10(3)7-5(15-4)16(6,11)12/h1-3H3,(H2,6,11,12)",IXUHQPKKIHYXSU-UHFFFAOYSA-N,CN(C)[S](=O)(=O)N=C1SC(=NN1C)[S](N)(=O)=O,-2.7,0.0,1,G1,301.37500000000006,-2.163899999999998,60.628000000000014,17.0,7.0,1.0,12.0,3.0,98.0,1.0,0.0,0.0,1.0,127.72,102.4362898985262,3.462678991200497,679.3783714543973,1,7742,training
-C-2311,"2,2',3,4',5,5'-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-1-9(17)12(18)11(2-5)19-10-4-7(15)6(14)3-8(10)16/h1-4H,SFTBUGPDOJDENF-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C(=C1)Cl)OC2=CC(=C(Cl)C=C2Cl)Cl,-8.41,0.0,1,G1,376.881,7.3993,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.4438434971028453,640.6021141858682,1,7742,training
-C-2313,"2,2',3,3',4,5'-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-3-7(15)10(16)9(4-5)19-8-2-1-6(14)11(17)12(8)18/h1-4H,JTEWACHFMNTRBB-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C(=C1)OC2=C(Cl)C(=C(Cl)C=C2)Cl)Cl,-8.55,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.449054251311133,640.6021141858682,1,7742,training
-C-2315,"2,3,3',4',5,6-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-6-2-1-5(3-7(6)14)19-12-10(17)8(15)4-9(16)11(12)18/h1-4H,YLAYOOJLJKJGCF-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=CC(=C2Cl)Cl)Cl)C=C1Cl,-8.3,0.0,1,G1,376.881,7.399300000000001,83.01800000000001,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.4565261556099505,614.3521141858682,1,7742,training
-C-2316,"2,2',3,4,4',6-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4H,BIWCEXHDIQZFHI-UHFFFAOYSA-N,ClC1=CC(=C(OC2=C(Cl)C(=C(Cl)C=C2Cl)Cl)C=C1)Cl,-8.47,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.4652681882367067,640.6021141858682,1,7742,training
-C-2317,n-(5-ethoxycarbonylpyridin-2-yl)benzenesulfonamide,"InChI=1S/C14H14N2O4S/c1-2-20-14(17)11-8-9-13(15-10-11)16-21(18,19)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,15,16)",OPJMLVHGUKLBMN-UHFFFAOYSA-N,CCOC(=O)C1=CN=C(N[S](=O)(=O)C2=CC=CC=C2)C=C1,-4.24,0.0,1,G1,306.343,2.0591,77.44400000000003,21.0,5.0,1.0,7.0,5.0,110.0,2.0,0.0,0.0,2.0,85.35999999999999,122.38867705527112,2.154695961504057,712.3990441204692,1,7742,training
-C-2318,n-benzoyl-o-acetyl-l-tyrosinamide,"InChI=1S/C18H18N2O4/c1-12(21)24-15-9-7-13(8-10-15)11-16(17(19)22)20-18(23)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H2,19,22)(H,20,23)",QJGVNUOLWAHMIO-UHFFFAOYSA-N,CC(=O)OC1=CC=C(CC(NC(=O)C2=CC=CC=C2)C(N)=O)C=C1,-3.89,0.0,1,G1,326.3520000000001,1.4382999999999997,88.34560000000002,24.0,4.0,2.0,6.0,6.0,124.0,2.0,0.0,0.0,2.0,98.49,139.16601442219962,2.043428387238533,726.4437971422677,1,7742,training
-C-2319,"2,2',3,4',5',6-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-1-2-6(14)12(11(5)18)19-10-4-8(16)7(15)3-9(10)17/h1-4H,RDKSFIZNZGWNLA-UHFFFAOYSA-N,ClC1=CC=C(Cl)C(=C1Cl)OC2=C(Cl)C=C(Cl)C(=C2)Cl,-7.88,0.0,1,G1,376.8810000000001,7.3993,83.01800000000001,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.4216399163579,2.4753228302746075,640.6021141858682,1,7742,training
-C-2321,"3-[2-(n-methylguanidino)-acetylamino]-n-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)propionamide","InChI=1S/C9H16N8O4S2/c1-17(7(10)11)4-6(19)13-3-2-5(18)14-8-15-16-9(22-8)23(12,20)21/h2-4H2,1H3,(H3,10,11)(H,13,19)(H2,12,20,21)(H,14,15,18)",DCHWBJNKHKXUAM-UHFFFAOYSA-N,CN(CC(=O)NCCC(=O)NC1=NN=C(S1)[S](N)(=O)=O)C(N)=N,-1.13,0.0,1,G1,364.4130000000001,-2.5444299999999984,82.0827,23.0,8.0,5.0,14.0,7.0,128.0,1.0,0.0,0.0,1.0,197.25,135.34262124419473,2.3620355748256747,700.159007340273,1,7742,training
-C-2322,8-styryltheophylline,"InChI=1S/C15H14N4O2/c1-18-13-12(14(20)19(2)15(18)21)16-11(17-13)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)/b9-8+",BTFAUMMRKLKUJP-CMDGGOBGSA-N,CN1C(=O)N(C)C2=C([NH]C(=N2)\C=C\C3=CC=CC=C3)C1=O,-6.66,0.0,1,G1,282.30300000000005,1.1306999999999998,81.94570000000004,21.0,5.0,1.0,6.0,2.0,106.0,3.0,0.0,0.0,3.0,72.68,119.55141881983045,2.126128448193771,945.4494500064294,1,7742,training
-C-2323,"2,2',3,4',5,6-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-1-2-9(6(14)3-5)19-12-10(17)7(15)4-8(16)11(12)18/h1-4H,DIBYIHMYEPMGKC-UHFFFAOYSA-N,ClC1=CC(=C(OC2=C(Cl)C(=CC(=C2Cl)Cl)Cl)C=C1)Cl,-8.42,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.489176445277749,614.3521141858682,1,7742,training
-C-2324,"2,2',3,3',4,6'-hexachlorodiphenyl  ether",InChI=1S/C12H4Cl6O/c13-5-3-4-8(11(18)9(5)16)19-12-7(15)2-1-6(14)10(12)17/h1-4H,YDVYLSIVXYLBBX-UHFFFAOYSA-N,ClC1=C(Cl)C(=C(OC2=C(Cl)C=CC(=C2Cl)Cl)C=C1)Cl,-7.96,0.0,1,G1,376.881,7.399300000000001,83.018,19.0,1.0,0.0,7.0,2.0,100.0,2.0,0.0,0.0,2.0,9.23,139.42163991635792,2.4806580116214114,640.6021141858682,1,7742,training
-C-2326,methazolamide analog a14,"InChI=1S/C4H5F3N4O4S3/c1-11-2(10-18(14,15)4(5,6)7)16-3(9-11)17(8,12)13/h1H3,(H2,8,12,13)",TUDRWVDXIQKGIO-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C(F)(F)F)[S](N)(=O)=O,-1.16,0.0,1,G1,326.30300000000005,-1.1206999999999996,52.996,18.0,7.0,1.0,14.0,2.0,104.0,1.0,0.0,0.0,1.0,124.48,102.67274281207644,3.5095837579968685,724.3721148051803,1,7742,training
-C-2329,8-phenylcaffeine,"InChI=1S/C14H14N4O2/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)9-7-5-4-6-8-9/h4-8H,1-3H3",MBYIBRUTNFFDFL-UHFFFAOYSA-N,CN1C(=O)N(C)C2=C([N](C)C(=N2)C3=CC=CC=C3)C1=O,-3.31,0.0,1,G1,270.29200000000003,0.6376999999999997,76.63200000000002,20.0,6.0,0.0,6.0,1.0,102.0,3.0,0.0,0.0,3.0,61.82,114.0860512242134,2.4876999391571606,916.2273914087924,1,7742,training
-C-2332,n1-(1-allyl-2-oxopyrimidin-4-yl)sulfanilamide;  1-allyl-4-sulfapyrimidin-2-one,"InChI=1S/C13H14N4O3S/c1-2-8-17-9-7-12(15-13(17)18)16-21(19,20)11-5-3-10(14)4-6-11/h2-7,9H,1,8,14H2,(H,15,16,18)",VIAUKNFHMJPBHP-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=NC(=O)N(CC=C)C=C2,-3.11,0.0,1,G1,306.34700000000004,0.8122999999999996,80.35690000000001,21.0,6.0,2.0,8.0,5.0,110.0,2.0,0.0,0.0,2.0,107.08,121.35503895813451,2.282904077697196,810.0551714234178,1,7742,training
-C-2334,2-(n4-acetyl)sulfathiazole,"InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)",KXNXWINFSDKMHD-UHFFFAOYSA-N,CC(=O)NC1=CC=C(C=C1)[S](=O)(=O)NC2=NC=CS2,-3.43,0.0,1,G1,297.361,1.9023,73.66820000000003,19.0,5.0,2.0,8.0,4.0,100.0,2.0,0.0,0.0,2.0,88.16,114.10041516538712,2.187980036757728,663.7207902219537,1,7742,training
-C-2335,n1-(1-isopropyl-2-oxopyrimidin-4-yl)sulfanilamide;  1-isopropyl-4-sulfapyrimidin-2-one,"InChI=1S/C13H16N4O3S/c1-9(2)17-8-7-12(15-13(17)18)16-21(19,20)11-5-3-10(14)4-6-11/h3-9H,14H2,1-2H3,(H,15,16,18)",LRUSAJDEBDJPKV-UHFFFAOYSA-N,CC(C)N1C=CC(=NC1=O)N[S](=O)(=O)C2=CC=C(N)C=C2,-3.17,0.0,1,G1,308.36300000000006,1.2071999999999996,80.54490000000003,21.0,6.0,2.0,8.0,4.0,112.0,2.0,0.0,0.0,2.0,107.08,122.0446419903188,2.3077821942687486,794.9112398437554,1,7742,training
-C-2339,"entacapone analog (2a);  (e)-2-cyano-n,n-diethyl-3-[3-n-ethylcarbamoyloxy-4-hydroxy-5-nitrophenyl]propenamide","InChI=1S/C17H20N4O6/c1-4-19-17(24)27-14-9-11(8-13(15(14)22)21(25)26)7-12(10-18)16(23)20(5-2)6-3/h7-9,22H,4-6H2,1-3H3,(H,19,24)/b12-7-",HVMGUPMFFCLQNI-GHXNOFRVSA-N,CCNC(=O)OC1=C(O)C(=CC(=C1)\C=C(C#N)/C(=O)N(CC)CC)[N+]([O-])=O,-3.18,0.0,1,G1,376.3690000000002,2.18408,95.97990000000004,27.0,7.0,2.0,10.0,7.0,144.0,1.0,0.0,0.0,1.0,145.79999999999998,155.34223778524577,3.4299476690971997,808.3770361972059,1,7742,training
-C-2341,"s6,9-bis(pentanoyloxymethyl)-6-mercaptopurine; 9-(pentanoyloxymethyl)-6-(pentanoyloxymethylthio)purine","InChI=1S/C17H24N4O4S/c1-3-5-7-13(22)24-11-21-10-20-15-16(21)18-9-19-17(15)26-12-25-14(23)8-6-4-2/h9-10H,3-8,11-12H2,1-2H3",RIVOAEXQOBGQPO-UHFFFAOYSA-N,CCCCC(=O)OCSC1=NC=NC2=C1N=C[N]2COC(=O)CCCC,-4.33,0.0,1,G1,380.47000000000025,3.300200000000002,97.28100000000003,26.0,9.0,0.0,9.0,11.0,142.0,2.0,0.0,0.0,2.0,96.20000000000002,156.24369355890715,1.9258792513557557,734.6212161841662,1,7742,training
-C-2343,4-nitro-n-(4-methoxyphenyl)benzenesulfonamide;  1-(4-nitrophenylsulfonamido)-4-methoxybenzene,"InChI=1S/C13H12N2O5S/c1-20-12-6-2-10(3-7-12)14-21(18,19)13-8-4-11(5-9-13)15(16)17/h2-9,14H,1H3",PGNXXIOBJLPXFL-UHFFFAOYSA-N,COC1=CC=C(N[S](=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1,-4.64,0.0,1,G1,308.31500000000005,2.4042000000000003,76.89890000000003,21.0,5.0,1.0,8.0,5.0,110.0,2.0,0.0,0.0,2.0,98.54,120.93059846798742,2.22194283560785,739.1360166888998,1,7742,training
-C-2347,"naproxen,  derivat 3b","InChI=1S/C22H29NO5/c1-14(2)11-20(23)22(25)28-10-9-27-21(24)15(3)16-5-6-18-13-19(26-4)8-7-17(18)12-16/h5-8,12-15,20H,9-11,23H2,1-4H3",GVNYQGKVULMAET-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OCCOC(=O)C(N)CC(C)C,-3.82,0.0,1,G1,387.47600000000017,3.411700000000001,108.26340000000006,28.0,6.0,1.0,6.0,9.0,152.0,2.0,0.0,0.0,2.0,87.85000000000001,165.4959436096124,1.852183526821897,817.6793248963845,1,7742,training
-C-2348,n1-(1-butyl-2-oxopyrimidin-4-yl)sulfanilamide;  1-butyl-4-sulfapyrimidin-2-one,"InChI=1S/C14H18N4O3S/c1-2-3-9-18-10-8-13(16-14(18)19)17-22(20,21)12-6-4-11(15)5-7-12/h4-8,10H,2-3,9,15H2,1H3,(H,16,17,19)",YLHKVSOBVLMBIT-UHFFFAOYSA-N,CCCCN1C=CC(=NC1=O)N[S](=O)(=O)C2=CC=C(N)C=C2,-3.09,0.0,1,G1,322.39000000000004,1.4263999999999997,85.06790000000002,22.0,6.0,2.0,8.0,6.0,118.0,2.0,0.0,0.0,2.0,107.08,128.4095841047154,2.2091943523434896,797.5828170024497,1,7742,training
-C-2349,"naproxen,  derivat 3c","InChI=1S/C22H29NO5/c1-5-14(2)20(23)22(25)28-11-10-27-21(24)15(3)16-6-7-18-13-19(26-4)9-8-17(18)12-16/h6-9,12-15,20H,5,10-11,23H2,1-4H3",ZNNNHDSEKOSIMH-UHFFFAOYSA-N,CCC(C)C(N)C(=O)OCCOC(=O)C(C)C1=CC2=CC=C(OC)C=C2C=C1,-3.82,0.0,1,G1,387.4760000000001,3.411700000000001,108.26340000000006,28.0,6.0,1.0,6.0,9.0,152.0,2.0,0.0,0.0,2.0,87.85000000000001,165.49594360961234,1.8687854635583163,819.6793248963844,1,7742,training
-C-2351,"theophyllin-7-ylmethyl 3-(n,n-diethylcarbamoyl)propionate; n,n-diethylsuccinamic acid theophyllin-7-ylmethyl ester","InChI=1S/C16H23N5O5/c1-5-20(6-2)11(22)7-8-12(23)26-10-21-9-17-14-13(21)15(24)19(4)16(25)18(14)3/h9H,5-8,10H2,1-4H3",GEUZJBMJDHYJEC-UHFFFAOYSA-N,CCN(CC)C(=O)CCC(=O)OC[N]1C=NC2=C1C(=O)N(C)C(=O)N2C,-1.14,0.0,1,G1,365.3900000000001,-0.4169999999999982,93.46900000000004,26.0,9.0,0.0,10.0,7.0,142.0,2.0,0.0,0.0,2.0,108.43,149.14491703312,2.065077795150357,934.8791508047732,1,7742,training
-C-2354,n1-(1-isobutyl-2-oxopyrimidin-4-yl)sulfanilamide;  1-isobutyl-4-sulfapyrimidin-2-one,"InChI=1S/C14H18N4O3S/c1-10(2)9-18-8-7-13(16-14(18)19)17-22(20,21)12-5-3-11(15)4-6-12/h3-8,10H,9,15H2,1-2H3,(H,16,17,19)",IMPWCIFPLYQYLB-UHFFFAOYSA-N,CC(C)CN1C=CC(=NC1=O)N[S](=O)(=O)C2=CC=C(N)C=C2,-3.11,0.0,1,G1,322.39000000000004,1.2822999999999996,84.99790000000003,22.0,6.0,2.0,8.0,5.0,118.0,2.0,0.0,0.0,2.0,107.08,128.4095841047154,2.246628694177345,810.7267485821121,1,7742,training
-C-2355,3-benzoyl-1-butanoyloxymethyl-5-fluorouracil,"InChI=1S/C16H15FN2O5/c1-2-6-13(20)24-10-18-9-12(17)15(22)19(16(18)23)14(21)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3",WJZCANSESVPVMM-UHFFFAOYSA-N,CCCC(=O)OCN1C=C(F)C(=O)N(C1=O)C(=O)C2=CC=CC=C2,-3.73,0.0,1,G1,334.303,1.1383999999999996,82.09050000000002,24.0,7.0,0.0,8.0,5.0,126.0,2.0,0.0,0.0,2.0,87.37,135.46255797963252,2.4188685443329283,870.2718879243209,1,7742,training
-C-2356,amifloxacin,"InChI=1S/C16H19FN4O3/c1-18-21-9-11(16(23)24)15(22)10-7-12(17)14(8-13(10)21)20-5-3-19(2)4-6-20/h7-9,18H,3-6H2,1-2H3,(H,23,24)",RUXPNBWPIRDVTH-UHFFFAOYSA-N,CNN1C=C(C(O)=O)C(=O)C2=C1C=C(N3CCN(C)CC3)C(=C2)F,-3.73,0.0,1,G1,334.35100000000006,0.7638999999999998,90.12000000000003,24.0,6.0,2.0,8.0,3.0,128.0,2.0,1.0,1.0,3.0,77.80999999999999,137.4139296654806,2.183159031345674,856.5018374856825,1,7742,training
-C-2358,"6-(2,2-dimethylpropanoyloxy)-2-sulfamoylbenzothiazole","InChI=1S/C12H14N2O4S2/c1-12(2,3)10(15)18-7-4-5-8-9(6-7)19-11(14-8)20(13,16)17/h4-6H,1-3H3,(H2,13,16,17)",FAZPZNCEAZRGPY-UHFFFAOYSA-N,CC(C)(C)C(=O)OC1=CC2=C(C=C1)N=C(S2)[S](N)(=O)=O,-3.73,0.0,1,G1,314.38800000000003,1.8952,76.08320000000003,20.0,6.0,1.0,8.0,2.0,108.0,2.0,0.0,0.0,2.0,99.35,120.17352339355163,2.372176813621752,772.3414977318889,1,7742,training
-C-2359,n1-(1-sec-butyl-2-oxopyrimidin-4-yl)sulfanilamide;  1-sec-butyl-4-sulfapyrimidin-2-one,"InChI=1S/C14H18N4O3S/c1-3-10(2)18-9-8-13(16-14(18)19)17-22(20,21)12-6-4-11(15)5-7-12/h4-10H,3,15H2,1-2H3,(H,16,17,19)",VUVSIYGODRCZRX-UHFFFAOYSA-N,CCC(C)N1C=CC(=NC1=O)N[S](=O)(=O)C2=CC=C(N)C=C2,-2.76,0.0,1,G1,322.39000000000004,1.5973,85.16190000000003,22.0,6.0,2.0,8.0,5.0,118.0,2.0,0.0,0.0,2.0,107.08,128.4095841047154,2.285579990811016,812.7267485821121,1,7742,training
-C-2361,"naproxen,  ester 3a","InChI=1S/C22H27NO6/c1-16(17-3-4-19-14-20(26-2)6-5-18(19)13-17)22(25)29-12-11-28-21(24)15-23-7-9-27-10-8-23/h3-6,13-14,16H,7-12,15H2,1-2H3",FFWGHEZSBSOVRZ-UHFFFAOYSA-N,COC1=CC2=CC=C(C=C2C=C1)C(C)C(=O)OCCOC(=O)CN3CCOCC3,-4.3,0.0,1,G1,401.4590000000003,2.3705,108.09200000000006,29.0,7.0,0.0,7.0,8.0,156.0,2.0,1.0,1.0,3.0,74.30000000000001,170.0236006587807,1.4367407263952814,846.311417223103,1,7742,training
-C-2362,"2,3,3',4,4',5,6-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H,TYEDCFVCFDKSBK-UHFFFAOYSA-N,ClC1=CC=C(C=C1Cl)C2=C(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,-8.9,0.0,1,G1,395.327,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.7854258417015845,634.6079666719706,1,7742,training
-C-2363,"2,3,3',4',5,5',6-heptachlorobiphenyl",InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)10(5)17)9-11(18)7(15)3-8(16)12(9)19/h1-3H,SSTJUBQGYXNFFP-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C(=C1Cl)C2=CC(=C(Cl)C(=C2)Cl)Cl)Cl,-9.1,0.0,1,G1,395.327,7.9274,86.948,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.791244273450196,614.3579666719705,1,7742,training
-C-2368,8-styrylcaffeine,"InChI=1S/C16H16N4O2/c1-18-12(10-9-11-7-5-4-6-8-11)17-14-13(18)15(21)20(3)16(22)19(14)2/h4-10H,1-3H3/b10-9+",OBOGEXJSNUIECN-MDZDMXLPSA-N,CN1C(=O)N(C)C2=C([N](C)C(=N2)\C=C\C3=CC=CC=C3)C1=O,-5.55,0.0,1,G1,296.33000000000004,1.1410999999999996,86.56600000000005,22.0,6.0,0.0,6.0,2.0,112.0,3.0,0.0,0.0,3.0,61.82,126.12633242082237,2.2141388024280984,990.888205101158,1,7742,training
-C-2373,naproxen-derivat 3f,"InChI=1S/C24H33NO5/c1-5-16(2)22(25)24(27)30-13-7-6-12-29-23(26)17(3)18-8-9-20-15-21(28-4)11-10-19(20)14-18/h8-11,14-17,22H,5-7,12-13,25H2,1-4H3",UHSJNNFEGHBUMV-UHFFFAOYSA-N,CCC(C)C(N)C(=O)OCCCCOC(=O)C(C)C1=CC2=CC=C(OC)C=C2C=C1,-4.52,0.0,1,G1,415.5300000000001,4.191900000000003,117.49740000000006,30.0,6.0,1.0,6.0,11.0,164.0,2.0,0.0,0.0,2.0,87.85000000000001,178.22582783840554,1.7432742294436545,850.605216355262,1,7742,training
-C-2381,"2,3,3',4,4',5,5'-heptachlorodiphenyl  ether",InChI=1S/C12H3Cl7O/c13-5-1-4(2-6(14)9(5)16)20-8-3-7(15)10(17)12(19)11(8)18/h1-3H,JUHPMUOWCYBMEY-UHFFFAOYSA-N,ClC1=CC(=CC(=C1Cl)Cl)OC2=C(Cl)C(=C(Cl)C(=C2)Cl)Cl,-9.54,0.0,1,G1,411.326,8.052699999999998,88.028,20.0,1.0,0.0,8.0,2.0,106.0,2.0,0.0,0.0,2.0,9.23,149.72490614323956,2.4543151510694003,660.9865474566767,1,7742,training
-C-2383,"3,4'-ace-1,2-benzanthracene","InChI=1S/C20H14/c1-2-5-15-12-19-17(10-14(15)4-1)11-16-9-8-13-6-3-7-18(19)20(13)16/h1-7,10-12H,8-9H2",PMNATJJZOUNELG-UHFFFAOYSA-N,C1CC2=CC3=CC4=C(C=CC=C4)C=C3C5=C2C1=CC=C5,-2.97,0.0,1,G1,254.332,5.244800000000003,86.36800000000002,20.0,0.0,0.0,0.0,0.0,94.0,4.0,0.0,1.0,5.0,0.0,117.20044978996658,2.070951863857911,992.7859948151678,1,7742,training
-C-2384,sulfaproxyline,"InChI=1S/C16H18N2O4S/c1-11(2)22-14-7-3-12(4-8-14)16(19)18-23(20,21)15-9-5-13(17)6-10-15/h3-11H,17H2,1-2H3,(H,18,19)",FBFBRAFXKGRRHI-UHFFFAOYSA-N,CC(C)OC1=CC=C(C=C1)C(=O)N[S](=O)(=O)C2=CC=C(N)C=C2,-4.3,0.0,1,G1,334.39700000000005,2.1747000000000005,87.71240000000003,23.0,5.0,2.0,7.0,5.0,122.0,2.0,0.0,0.0,2.0,98.49,134.8738618857339,2.1280874393118245,781.8348777970372,1,7742,training
-C-2387,lomefloxacin,"InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)",ZEKZLJVOYLTDKK-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)C2=C1C(=C(N3CCNC(C)C3)C(=C2)F)F,-2.33,0.0,1,G1,351.353,1.7958999999999998,90.43500000000004,25.0,5.0,2.0,8.0,3.0,134.0,2.0,1.0,1.0,3.0,74.57000000000001,142.21443749236508,2.308728008612519,910.3718189115058,1,7742,training
-C-2388,enrofloxacin,"InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)",SPFYMRJSYKOXGV-UHFFFAOYSA-N,CCN1CCN(CC1)C2=CC3=C(C=C2F)C(=O)C(=CN3C4CC4)C(O)=O,-3.18,0.0,1,G1,359.4010000000001,2.3156,97.72330000000008,26.0,5.0,1.0,7.0,4.0,138.0,2.0,2.0,2.0,4.0,65.78,149.9829266512981,1.834238302456375,927.751757198637,1,7742,training
-C-2389,"oxaprozin;  4,5-diphenyl-2-oxazolepropanoic acid","InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)",OFPXSFXSNFPTHF-UHFFFAOYSA-N,OC(=O)CCC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3,-2.24,0.0,1,G1,293.32200000000006,4.025800000000003,83.33180000000004,22.0,3.0,1.0,4.0,5.0,110.0,3.0,0.0,0.0,3.0,63.33,127.61015097207802,2.0431259124342342,706.541070336389,1,7742,training
-C-2394,"2,2',3,4,4',5,6-heptachlorodiphenyl  ether",InChI=1S/C12H3Cl7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H,RPNFRXWGMTYOPA-UHFFFAOYSA-N,ClC1=CC=C(OC2=C(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl)C(=C1)Cl,-9.64,0.0,1,G1,411.326,8.0527,88.02799999999999,20.0,1.0,0.0,8.0,2.0,106.0,2.0,0.0,0.0,2.0,9.23,149.72490614323954,2.540389748514227,654.9865474566767,1,7742,training
-C-2396,"3,3-diphenylphthalide","InChI=1S/C20H14O2/c21-19-17-13-7-8-14-18(17)20(22-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H",WUBNJKMFYXGQDB-UHFFFAOYSA-N,O=C1OC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=C1C=CC=C4,-3.85,0.0,1,G1,286.33,4.148900000000003,84.62350000000004,22.0,2.0,0.0,2.0,2.0,106.0,3.0,0.0,1.0,4.0,26.3,128.54471193643968,2.0643455799261283,783.095685386686,1,7742,training
-C-2397,danofloxacin,"InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)",QMLVECGLEOSESV-UHFFFAOYSA-N,CN1CC2CC1CN2C3=CC4=C(C=C3F)C(=O)C(=CN4C5CC5)C(O)=O,-2.9,0.0,1,G1,357.3850000000001,2.0664,95.56530000000004,26.0,5.0,1.0,7.0,3.0,136.0,2.0,3.0,3.0,5.0,65.78,148.9770954977689,1.695834550381214,995.6674022756122,1,7742,training
-C-2398,"3',4',5,7-tetrahydroxyflavone; luteolin","InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",IQPNAANSBPBGFQ-UHFFFAOYSA-N,OC1=CC2=C(C(=C1)O)C(=O)C=C(O2)C3=CC(=C(O)C=C3)O,-3.61,0.0,1,G1,286.239,2.2823999999999995,74.5792,21.0,6.0,4.0,6.0,1.0,106.0,3.0,0.0,0.0,3.0,111.13,117.31343579013308,2.294345956595069,909.916284955401,1,7742,training
-C-2400,"10-butyl-1,2-benzanthracene","InChI=1S/C22H20/c1-2-3-6-16-9-10-18-14-19-12-11-17-7-4-5-8-21(17)22(19)15-20(18)13-16/h4-5,7-15H,2-3,6H2,1H3",NOYOIPQGXQUMJJ-UHFFFAOYSA-N,CCCCC1=CC2=C(C=C1)C=C3C=CC4=C(C=CC=C4)C3=C2,-7.52,0.0,1,G1,284.40200000000004,6.488800000000005,97.57200000000005,22.0,0.0,0.0,0.0,3.0,108.0,4.0,0.0,0.0,4.0,0.0,130.93616517228904,1.9694900514609248,963.3137052800088,1,7742,training
-C-2404,"9-chloro-7-methyl-1,2-benzanthracene;  9-chloro-7-methylbenz[a]anthracene","InChI=1S/C19H13Cl/c1-12-16-9-7-13-4-2-3-5-17(13)19(16)10-14-6-8-15(20)11-18(12)14/h2-11H,1H3",KSPYBKJPLXLJIX-UHFFFAOYSA-N,CC1=C2C=CC3=C(C=CC=C3)C2=CC4=CC=C(Cl)C=C14,-7.44,0.0,1,G1,276.766,6.108020000000003,88.70700000000004,20.0,0.0,0.0,1.0,0.0,96.0,4.0,0.0,0.0,4.0,0.0,122.14460505598086,2.280169152926116,967.2867569201644,1,7742,training
-C-2405,diisopropyl  2-(4-nitrophenylsulfonyl)succinate; 3-isopropoxycarbonyl-3-(4-nitrophenylsulfonyl)propanoic acid isopropyl ester,"InChI=1S/C16H21NO8S/c1-10(2)24-15(18)9-14(16(19)25-11(3)4)26(22,23)13-7-5-12(6-8-13)17(20)21/h5-8,10-11,14H,9H2,1-4H3",UJXAIAIZGQQXIX-UHFFFAOYSA-N,CC(C)OC(=O)CC(C(=O)OC(C)C)[S](=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O,-4.29,0.0,1,G1,387.41000000000014,2.0304,91.14320000000006,26.0,8.0,0.0,10.0,8.0,144.0,1.0,0.0,0.0,1.0,129.88000000000002,150.9093330268507,3.2225080820430487,767.9444114015362,1,7742,training
-C-2406,fleroxacin,"InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)",XBJBPGROQZJDOJ-UHFFFAOYSA-N,CN1CCN(CC1)C2=C(F)C3=C(C=C2F)C(=O)C(=CN3CCF)C(O)=O,-2.73,0.0,1,G1,369.3430000000001,1.6992,90.76830000000004,26.0,5.0,1.0,9.0,4.0,140.0,2.0,1.0,1.0,3.0,65.78,146.58994438188662,2.27376594138006,921.079770477366,1,7742,training
-C-2407,s-(-)-nadifloxacin;  jinofloxacin,"InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)",JYJTVFIEFKZWCJ-UHFFFAOYSA-N,CC1CCC2=C(N3CCC(O)CC3)C(=CC4=C2N1C=C(C(O)=O)C4=O)F,-3.78,0.0,1,G1,360.3850000000001,2.3071,95.61110000000006,26.0,5.0,2.0,7.0,2.0,138.0,2.0,1.0,2.0,4.0,82.76999999999998,149.01732673329082,2.004088915400979,960.3910630719566,1,7742,training
-C-2408,n4-acetyl-n1-(1-ethyl-2-oxopyrimidin-4-yl)sulfanilamide; 4-(n4-acetylsulfanilamido)-1-ethyl-1h-pyrimidin-2-one; n4-acetylsulfacytine,"InChI=1S/C14H16N4O4S/c1-3-18-9-8-13(16-14(18)20)17-23(21,22)12-6-4-11(5-7-12)15-10(2)19/h4-9H,3H2,1-2H3,(H,15,19)(H,16,17,20)",FEALZKNFXRGXNS-UHFFFAOYSA-N,CCN1C=CC(=NC1=O)N[S](=O)(=O)C2=CC=C(NC(C)=O)C=C2,-2.71,0.0,1,G1,336.37300000000005,1.0223999999999998,85.72520000000002,23.0,6.0,2.0,9.0,5.0,122.0,2.0,0.0,0.0,2.0,110.16,132.7810776913545,2.227993466126724,872.3954343241984,1,7742,training
-C-2409,"n4-acetylsulfaethidole; 2-(n4-acetylsulfa)-5-ethyl-1,3,4-thiadiazole","InChI=1S/C12H14N4O3S2/c1-3-11-14-15-12(20-11)16-21(18,19)10-6-4-9(5-7-10)13-8(2)17/h4-7H,3H2,1-2H3,(H,13,17)(H,15,16)",UPRXAKRITNJEII-UHFFFAOYSA-N,CCC1=NN=C(N[S](=O)(=O)C2=CC=C(NC(C)=O)C=C2)S1,-3.4,0.0,1,G1,326.403,1.8597,80.84120000000003,21.0,6.0,2.0,9.0,5.0,112.0,2.0,0.0,0.0,2.0,101.05,126.01840094353162,2.166306977508776,738.1179612621457,1,7742,training
-C-2413,coroxon,"InChI=1S/C14H16ClO6P/c1-4-18-22(17,19-5-2)21-10-6-7-11-9(3)13(15)14(16)20-12(11)8-10/h6-8H,4-5H2,1-3H3",FDYMERLIFOUIRZ-UHFFFAOYSA-N,CCO[P](=O)(OCC)OC1=CC2=C(C=C1)C(=C(Cl)C(=O)O2)C,-3.18,0.0,1,G1,346.7030000000001,4.314720000000003,83.71750000000003,22.0,6.0,0.0,8.0,6.0,120.0,2.0,0.0,0.0,2.0,74.97,132.0976297371454,2.432021374592689,774.7321033828223,1,7742,training
-C-2422,"acyclovir ester iii,  o-[(4-dimethylaminomethyl)benzoyl]acyclovir","InChI=1S/C18H22N6O4/c1-23(2)9-12-3-5-13(6-4-12)17(26)28-8-7-27-11-24-10-20-14-15(24)21-18(19)22-16(14)25/h3-6,10H,7-9,11H2,1-2H3,(H3,19,21,22,25)",WNZOPNWEGQVFCY-UHFFFAOYSA-N,CN(C)CC1=CC=C(C=C1)C(=O)OCCOC[N]2C=NC3=C2N=C(N)NC3=O,-2.47,0.0,1,G1,386.412,0.5945000000000003,102.62860000000003,28.0,9.0,2.0,10.0,8.0,148.0,3.0,0.0,0.0,3.0,128.36,160.45269153483898,1.4585584145813837,1009.0828847849522,1,7742,training
-C-2423,n3-[(3-hydroxy-2-hydroxymethyl)propanoyloxymethyl]phenytoin,"InChI=1S/C20H20N2O6/c23-11-14(12-24)17(25)28-13-22-18(26)20(21-19(22)27,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,23-24H,11-13H2,(H,21,27)",WTFDBEWCLSDGPA-UHFFFAOYSA-N,OCC(CO)C(=O)OCN1C(=O)NC(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3,-2.21,0.0,1,G1,384.388,0.5834999999999999,97.66230000000002,28.0,6.0,3.0,8.0,7.0,146.0,2.0,1.0,1.0,3.0,116.17,160.89847797504623,1.9253669291716144,812.0143376711897,1,7742,training
-C-2425,"ketoprofen,  ester 4c; n-methyl-n-[2-(2'-(3''-benzoyl-phenyl)propanoyloxy)acetyl]glycineamide","InChI=1S/C21H22N2O5/c1-14(21(27)28-13-19(25)23(2)12-18(22)24)16-9-6-10-17(11-16)20(26)15-7-4-3-5-8-15/h3-11,14H,12-13H2,1-2H3,(H2,22,24)",HJQCXQXWUDAPBT-UHFFFAOYSA-N,CC(C(=O)OCC(=O)N(C)CC(N)=O)C1=CC(=CC=C1)C(=O)C2=CC=CC=C2,-2.42,0.0,1,G1,382.41600000000005,1.508,102.52190000000002,28.0,5.0,1.0,7.0,8.0,146.0,2.0,0.0,0.0,2.0,106.77,162.6323343520285,2.0259533295756462,879.3744973570895,1,7742,training
-C-2426,7-pentyl-benz[a]anthracene,"InChI=1S/C23H22/c1-2-3-4-13-21-20-12-8-6-10-18(20)16-23-19-11-7-5-9-17(19)14-15-22(21)23/h5-12,14-16H,2-4,13H2,1H3",OPHSDBPYDDKGOA-UHFFFAOYSA-N,CCCCCC1=C2C=CC3=C(C=CC=C3)C2=CC4=C1C=CC=C4,-8.57,0.0,1,G1,298.429,6.878900000000006,102.18900000000004,23.0,0.0,0.0,0.0,4.0,114.0,4.0,0.0,0.0,4.0,0.0,137.3011072866856,2.0559614447464893,978.909779619878,1,7742,training
-C-2427,"2,2',3,3',4,4',5,5'-octachlorodiphenyl  ether",InChI=1S/C12H2Cl8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H,IXZVOZCULZBCDY-UHFFFAOYSA-N,ClC1=CC(=C(Cl)C(=C1Cl)Cl)OC2=CC(=C(Cl)C(=C2Cl)Cl)Cl,-10.1,0.0150000000000005,2,G3,445.771,8.7061,93.038,21.0,1.0,0.0,9.0,2.0,112.0,2.0,0.0,0.0,2.0,9.23,160.02817237012124,2.538645074216888,666.6729701386387,1,7742,training
-C-2429,"5,5-diphenylhydantoin-3-methyl  octanoate","InChI=1S/C24H28N2O4/c1-2-3-4-5-12-17-21(27)30-18-26-22(28)24(25-23(26)29,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16H,2-5,12,17-18H2,1H3,(H,25,29)",IDZYLIZKJFAXAS-UHFFFAOYSA-N,CCCCCCCC(=O)OCN1C(=O)NC(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3,-6.52,0.0,1,G1,408.4980000000001,4.343200000000004,113.37670000000004,30.0,4.0,1.0,6.0,10.0,158.0,2.0,1.0,1.0,3.0,75.71000000000001,176.76977892824064,1.7218262827368165,827.7893712453786,1,7742,training
-C-2431,2-bromo-4-nitro-1-sulfanilamidobenzene;  2-bromo-4-nitro-1-sulfabenzene,"InChI=1S/C12H10BrN3O4S/c13-11-7-9(16(17)18)3-6-12(11)15-21(19,20)10-4-1-8(14)2-5-10/h1-7,15H,14H2",HMKBHDBLXCCKGW-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=CC=C(C=C2Br)[N+]([O-])=O,-4.78,0.0,1,G1,372.2000000000001,2.7403000000000013,82.45930000000003,21.0,5.0,2.0,9.0,4.0,110.0,2.0,0.0,0.0,2.0,115.33,128.65954942673795,2.324830948689569,790.6498799301238,1,7742,training
-C-2435,chlorsulfuron,"InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)",VJYIFXVZLXQVHO-UHFFFAOYSA-N,COC1=NC(=NC(=N1)NC(=O)N[S](=O)(=O)C2=CC=CC=C2Cl)C,-1.71,0.0,1,G1,357.77900000000005,1.3524199999999995,81.90820000000002,23.0,7.0,2.0,11.0,4.0,122.0,2.0,0.0,0.0,2.0,123.17,136.68110142765386,2.163978048157975,843.0947313914457,1,7742,training
-C-2436,"2-sulfamoyl-5-phenylsulfonamido-1,3,4-thiadiazole","InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)",PWDGTQXZLNDOKS-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=CC=CC=C2)S1,-2.9,0.0,1,G1,320.377,-0.0136999999999993,68.53270000000002,19.0,7.0,2.0,11.0,4.0,102.0,2.0,0.0,0.0,2.0,132.11,112.9479147917212,2.2955418017694145,782.4113557012791,1,7742,training
-C-2439,"1,2,3,6,7,8-hexachlorodibenzofuran",InChI=1S/C12H2Cl6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H,JEYJJJXOFWNEHN-UHFFFAOYSA-N,ClC1=CC2=C(C(=C1Cl)Cl)C3=C(O2)C(=C(Cl)C(=C3)Cl)Cl,-10.3,0.0149999999999996,2,G3,374.865,7.5064,83.77999999999999,19.0,1.0,0.0,7.0,0.0,98.0,3.0,0.0,0.0,3.0,13.14,137.40865880833422,2.620539563600211,835.6989004553219,1,7742,training
-C-2442,"quercetin dihydrate; 3,5,7,3',4'-pentahydroxyflavone*2h2o; meletin; sophoretin","InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",REFJWTPEDVJJIY-UHFFFAOYSA-N,OC1=CC2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC=C(O)C(=C3)O)O,-1.99,0.0,1,G1,302.23799999999994,1.9879999999999995,76.24399999999999,22.0,7.0,5.0,7.0,1.0,112.0,3.0,0.0,0.0,3.0,131.36,122.10766954232908,2.3772579684492388,956.2426827834672,1,7742,training
-C-2445,tmppt; tetramethylpyrimidopteridinetetrone,InChI=1S/C12H12N6O4/c1-15-7-5(9(19)17(3)11(15)21)13-6-8(14-7)16(2)12(22)18(4)10(6)20/h1-4H3,PATBXKKMHRDFHF-UHFFFAOYSA-N,CN1C(=O)N(C)C2=C(N=C3C(=O)N(C)C(=O)N(C)C3=N2)C1=O,-3.31,0.0,1,G1,304.266,-2.422199999999997,78.00800000000001,22.0,10.0,0.0,10.0,0.0,114.0,3.0,0.0,0.0,3.0,113.78,121.05836287278925,2.77142328500971,1102.387364150185,1,7742,training
-C-2447,"2-sulfamoyl-5-benzylsulfonylamido-1,3,4-thiadiazole; 5-benzylsulfonylamino-1,3,4-thiadiazole-2-sulfonamide","InChI=1S/C9H10N4O4S3/c10-20(16,17)9-12-11-8(18-9)13-19(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)(H2,10,16,17)",CYPRFFCTABNEJY-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)CC2=CC=CC=C2)S1,-2.7,0.0,1,G1,334.404,0.1274000000000008,73.97070000000002,20.0,7.0,2.0,11.0,5.0,108.0,2.0,0.0,0.0,2.0,132.11,119.31285690611776,2.148106795067362,798.7280228547764,1,7742,training
-C-2448,methyl alpha-(4-nitrophenylsulfonyl)cinnamate; 2-methoxycarbonyl-2-(4-nitrophenylsulfonyl)styrene,"InChI=1S/C16H13NO6S/c1-23-16(18)15(11-12-5-3-2-4-6-12)24(21,22)14-9-7-13(8-10-14)17(19)20/h2-11H,1H3/b15-11-",POYJJXCXXKQSST-PTNGSMBKSA-N,COC(=O)\C(=C\C1=CC=CC=C1)[S](=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O,-4.57,0.0,1,G1,347.34800000000007,2.5826,86.71720000000005,24.0,6.0,0.0,8.0,5.0,124.0,2.0,0.0,0.0,2.0,103.58,137.8121041848002,2.538409537169663,885.9246961462785,1,7742,training
-C-2450,valdecoxib,"InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)",LNPDTQAFDNKSHK-UHFFFAOYSA-N,CC1=C(C2=CC=C(C=C2)[S](N)(=O)=O)C(=NO1)C3=CC=CC=C3,-4.52,0.0,1,G1,314.366,2.9644200000000005,83.48520000000002,22.0,4.0,1.0,6.0,3.0,112.0,3.0,0.0,0.0,3.0,86.19000000000001,127.97653378624211,2.115208670870317,898.3237942363404,1,7742,training
-C-2452,2-sulfamoyl-6-(aminoacetamidoacetoxyethoxy)benzothiazole,"InChI=1S/C13H16N4O6S2/c14-6-11(18)16-7-12(19)23-4-3-22-8-1-2-9-10(5-8)24-13(17-9)25(15,20)21/h1-2,5H,3-4,6-7,14H2,(H,16,18)(H2,15,20,21)",WNQBATPBJYGENS-UHFFFAOYSA-N,NCC(=O)NCC(=O)OCCOC1=CC2=C(C=C1)N=C(S2)[S](N)(=O)=O,-1.3,0.0,1,G1,388.4270000000001,-1.0593999999999997,89.51130000000002,25.0,9.0,3.0,12.0,8.0,136.0,2.0,0.0,0.0,2.0,163.7,146.70328571811967,1.8290235831199115,879.7716083264708,1,7742,training
-C-2453,"2-sulfamoyl-5-(4'-tolyl)sulfonamido-1,3,4-thiadiazole; 5-(4-methylbenzenesulfonylamino)-1,3,4-thiadiazole-2-sulfonamide","InChI=1S/C9H10N4O4S3/c1-6-2-4-7(5-3-6)20(16,17)13-8-11-12-9(18-8)19(10,14)15/h2-5H,1H3,(H,11,13)(H2,10,14,15)",FNICBGZPBTURDA-UHFFFAOYSA-N,CC1=CC=C(C=C1)[S](=O)(=O)NC2=NN=C(S2)[S](N)(=O)=O,-1.22,0.0,1,G1,334.40400000000005,0.29472,73.26970000000001,20.0,7.0,2.0,11.0,4.0,108.0,2.0,0.0,0.0,2.0,132.11,119.31285690611774,2.290136497239401,824.3325437360894,1,7742,training
-C-2456,sparfloxacin,"InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)",DZZWHBIBMUVIIW-UHFFFAOYSA-N,CC1CN(CC(C)N1)C2=C(F)C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(O)=O,-3.37,0.0,1,G1,392.4060000000001,2.0815999999999995,102.03940000000004,28.0,6.0,3.0,9.0,3.0,150.0,2.0,2.0,2.0,4.0,100.59,159.27838126464175,2.046795056183286,1038.1212061890906,1,7742,training
-C-2458,"5-(4-aminobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide","InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)",BDLSLORLEPSOGW-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=NN=C(S2)[S](N)(=O)=O,-1.5,0.0,1,G1,335.39200000000005,-0.4315000000000001,72.94510000000001,20.0,8.0,3.0,12.0,4.0,108.0,2.0,0.0,0.0,2.0,158.13,118.28780548873384,2.290136497239401,825.2522282746334,1,7742,training
-C-2460,tamoxifen,"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-",NKANXQFJJICGDU-QPLCGJKRSA-N,CCC(/C1=CC=CC=C1)=C(\C2=CC=CC=C2)C3=CC=C(OCCN(C)C)C=C3,-8.49,0.0,1,G1,371.52400000000017,5.996100000000007,119.58200000000006,28.0,2.0,0.0,2.0,8.0,144.0,3.0,0.0,0.0,3.0,12.47,168.64890431432394,1.9959473772927907,880.735533510235,1,7742,training
-C-2462,"5-(3-aminobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide","InChI=1S/C8H9N5O4S3/c9-5-2-1-3-6(4-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)",ZAVXXOXJXNKOFP-UHFFFAOYSA-N,NC1=CC=CC(=C1)[S](=O)(=O)NC2=NN=C(S2)[S](N)(=O)=O,-1.54,0.0,1,G1,335.39200000000005,-0.4315000000000001,72.94510000000001,20.0,8.0,3.0,12.0,4.0,108.0,2.0,0.0,0.0,2.0,158.13,118.28780548873384,2.3171610298004977,842.5022282746336,1,7742,training
-C-2463,midazolam,"InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3",DDLIGBOFAVUZHB-UHFFFAOYSA-N,CC1=NC=C2CN=C(C3=C(F)C=CC=C3)C4=C(C=CC(=C4)Cl)[N]12,-4.13,0.0,1,G1,325.77400000000006,4.324220000000003,89.05400000000003,23.0,3.0,0.0,5.0,1.0,114.0,3.0,0.0,1.0,4.0,30.18,137.63749072550982,2.027496173750821,943.1897985853424,1,7742,training
-C-2467,prosulfalin,"InChI=1S/C14H22N4O6S2/c1-5-7-16(8-6-2)14-12(17(19)20)9-11(10-13(14)18(21)22)26(23,24)15-25(3)4/h9-10H,5-8H2,1-4H3",LKVOXDJKFRBRQV-UHFFFAOYSA-N,CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)[S](=O)(=O)N=[S](C)C)[N+]([O-])=O,-4.86,0.0,1,G1,406.48600000000016,2.8796000000000017,101.37260000000003,26.0,7.0,0.0,12.0,9.0,146.0,1.0,0.0,0.0,1.0,136.02,154.20480787554268,3.8394224507006953,792.8339086039589,1,7742,training
-C-2469,"2-sulfamoyl-5-pentafluorobenzoylamido-1,3,4-thiadiazole","InChI=1S/C9H3F5N4O3S2/c10-2-1(3(11)5(13)6(14)4(2)12)7(19)16-8-17-18-9(22-8)23(15,20)21/h(H2,15,20,21)(H,16,17,19)",FQQZIMNHENDFJL-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(NC(=O)C2=C(F)C(=C(F)C(=C2F)F)F)S1,-1.37,0.0,1,G1,374.272,1.1332999999999998,65.46739999999997,23.0,6.0,2.0,14.0,3.0,124.0,2.0,0.0,0.0,2.0,115.04000000000002,127.54128012837764,2.4111572051888173,885.1455837513711,1,7742,training
-C-2471,acyclovir ester vi;  acyclovir 3-(dipropylaminomethyl)benzoate,"InChI=1S/C22H30N6O4/c1-3-8-27(9-4-2)13-16-6-5-7-17(12-16)21(30)32-11-10-31-15-28-14-24-18-19(28)25-22(23)26-20(18)29/h5-7,12,14H,3-4,8-11,13,15H2,1-2H3,(H3,23,25,26,29)",NVMBLZBSOKIKNO-UHFFFAOYSA-N,CCCN(CCC)CC1=CC=CC(=C1)C(=O)OCCOC[N]2C=NC3=C2N=C(N)NC3=O,-0.35,0.0,1,G1,442.5200000000002,2.1549,121.09660000000004,32.0,9.0,2.0,10.0,12.0,172.0,3.0,0.0,0.0,3.0,128.36,185.91245999242545,1.475321343664842,1087.459721979014,1,7742,training
-C-2472,"2-sulfamoyl-5-(4-chlorobenzenesulfonamido)-1,3,4-thiadiazole","InChI=1S/C8H7ClN4O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,(H,11,13)(H2,10,14,15)",AJSWHUXLZRXPJL-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=CC=C(Cl)C=C2)S1,-2.01,0.0,1,G1,354.822,0.6397000000000004,73.54270000000001,20.0,7.0,2.0,12.0,4.0,108.0,2.0,0.0,0.0,2.0,132.11,123.25118101860284,2.2901364972394003,828.8618687490703,1,7742,training
-C-2475,"2-sulfamoyl-4-methyl-5-benzylsulfonylimido-1,3,4-thiadiazoline; 5-benzylsulfonylimido-4-methyl-delta2-1,3,4-thiadiazoline-2-sulfonamide","InChI=1S/C10H12N4O4S3/c1-14-9(19-10(12-14)21(11,17)18)13-20(15,16)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,11,17,18)",CEOILGDNBOGUIQ-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)CC2=CC=CC=C2)[S](N)(=O)=O,-2.48,0.0,1,G1,348.4310000000001,-0.4402999999999996,77.08700000000002,21.0,7.0,1.0,11.0,4.0,114.0,2.0,0.0,0.0,2.0,124.48,125.2332308093618,2.414042088015637,910.712456798816,1,7742,training
-C-2476,"2-sulfamoyl-5-(4'-anisyl)sulfonylamido-1,3,4-thiadiazole; 5-(4-methoxybenzenesulfonylamino)-1,3,4-thiadiazole-2-sulfonamide","InChI=1S/C9H10N4O5S3/c1-18-6-2-4-7(5-3-6)21(16,17)13-8-11-12-9(19-8)20(10,14)15/h2-5H,1H3,(H,11,13)(H2,10,14,15)",DWBVNWWEQWTHLV-UHFFFAOYSA-N,COC1=CC=C(C=C1)[S](=O)(=O)NC2=NN=C(S2)[S](N)(=O)=O,-2.25,0.0,1,G1,350.4030000000001,-0.0050999999999997,75.08470000000001,21.0,8.0,2.0,12.0,5.0,114.0,2.0,0.0,0.0,2.0,141.34,124.42640213562464,2.2620294476884477,841.7632134479193,1,7742,training
-C-2480,"2-sulfamoyl-4-methyl-5-(4-tolylsulfonylimido)-1,3,4-thiadiazoline; 5-(4-methylbenzenesulfonylimido)-4-methyl-delta2-1,3,4-thiadiazoline-2-sulfonamide","InChI=1S/C10H12N4O4S3/c1-7-3-5-8(6-4-7)21(17,18)13-9-14(2)12-10(19-9)20(11,15)16/h3-6H,1-2H3,(H2,11,15,16)",JGNXJEMYLRMWGB-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=C(C)C=C2)[S](N)(=O)=O,-2.84,0.0,1,G1,348.4310000000001,-0.2729799999999994,76.38600000000002,21.0,7.0,1.0,11.0,3.0,114.0,2.0,0.0,0.0,2.0,124.48,125.2332308093618,2.57840316906822,936.9341796344468,1,7742,training
-C-2482,naproxen-derivat 3 d,"InChI=1S/C25H27NO5/c1-17(19-8-9-21-16-22(29-2)11-10-20(21)15-19)24(27)30-12-13-31-25(28)23(26)14-18-6-4-3-5-7-18/h3-11,15-17,23H,12-14,26H2,1-2H3",MZAKIGQNEBYEKL-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OCCOC(=O)C(N)CC3=CC=CC=C3,-3.75,0.0,1,G1,421.49300000000017,3.6083000000000016,118.95440000000002,31.0,6.0,1.0,6.0,9.0,162.0,3.0,0.0,0.0,3.0,87.85000000000001,181.45821147248657,1.4544362683785006,1034.5216149042665,1,7742,training
-C-2484,alpha-cyclodextrin;  alfadex,"InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2",HFHDHCJBZVLPGP-UHFFFAOYSA-N,OCC1OC2OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(O)C(O)C(OC6CO)OC7C(O)C(O)C(OC7CO)OC1C(O)C2O,-0.91,0.01773429255,2,G3,972.8460000000008,-13.054800000000023,195.80039999999963,66.0,30.0,18.0,30.0,6.0,384.0,0.0,22.0,22.0,22.0,474.9000000000002,372.13015725061695,1.1902543703171793,1233.4857443469036,1,7742,training
-C-2485,n1-(1-benzyl-2-oxopyrimidin-4-yl)sulfanilamide;  1-benzyl-4-sulfapyrimidin-2-one,"InChI=1S/C17H16N4O3S/c18-14-6-8-15(9-7-14)25(23,24)20-16-10-11-21(17(22)19-16)12-13-4-2-1-3-5-13/h1-11H,12,18H2,(H,19,20,22)",HLCYDXRGEPUIOB-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=NC(=O)N(CC3=CC=CC=C3)C=C2,-4.8,0.0,1,G1,356.40700000000004,1.6745999999999994,95.7039,25.0,6.0,2.0,8.0,5.0,128.0,3.0,0.0,0.0,3.0,107.08,144.37185196758958,1.8087222150735296,1029.4930421498273,1,7742,training
-C-2486,"5-(4-fluorobenzenesulfonylimido)-4-methyl-2-sulfonamido-delta2-1,3,4-thiadiazoline","InChI=1S/C9H9FN4O4S3/c1-14-8(19-9(12-14)20(11,15)16)13-21(17,18)7-4-2-6(10)3-5-7/h2-5H,1H3,(H2,11,15,16)",YTIHPYNMOXPHQK-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=C(F)C=C2)[S](N)(=O)=O,-2.03,0.0,1,G1,352.39400000000006,-0.4422999999999996,71.60700000000001,21.0,7.0,1.0,12.0,3.0,114.0,2.0,0.0,0.0,2.0,124.48,123.0338240978914,2.57840316906822,941.6241355703396,1,7742,training
-C-2489,"5-(4-aminobenzenesulfonylimido)-4-methyl-delta2-1,3,4-thiadiazoline-2-sulfonamide","InChI=1S/C9H11N5O4S3/c1-14-8(19-9(12-14)20(11,15)16)13-21(17,18)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H2,11,15,16)",BKCXBMXTXLGZCV-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=C(N)C=C2)[S](N)(=O)=O,-2.5,0.0,1,G1,349.4190000000001,-0.9991999999999988,76.0614,21.0,8.0,2.0,12.0,3.0,114.0,2.0,0.0,0.0,2.0,150.49999999999997,124.2081793919779,2.57840316906822,938.0144950959028,1,7742,training
-C-2491,"5-(3-aminobenzenesulfonylimido)-4-methyl-delta2-1,3,4-thiadiazoline-2-sulfonamide","InChI=1S/C9H11N5O4S3/c1-14-8(19-9(12-14)20(11,15)16)13-21(17,18)7-4-2-3-6(10)5-7/h2-5H,10H2,1H3,(H2,11,15,16)",KVTLULGYZIGEGB-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=CC(=C2)N)[S](N)(=O)=O,-2.45,0.0,1,G1,349.4190000000001,-0.9991999999999988,76.0614,21.0,8.0,2.0,12.0,3.0,114.0,2.0,0.0,0.0,2.0,150.49999999999997,124.2081793919779,2.6099671295210207,955.2644950959024,1,7742,training
-C-2492,"5-(2,4,6-trimethylbenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide","InChI=1S/C11H14N4O4S3/c1-6-4-7(2)9(8(3)5-6)22(18,19)15-10-13-14-11(20-10)21(12,16)17/h4-5H,1-3H3,(H,13,15)(H2,12,16,17)",NMYPLEDXWFOEEJ-UHFFFAOYSA-N,CC1=CC(=C(C(=C1)C)[S](=O)(=O)NC2=NN=C(S2)[S](N)(=O)=O)C,-2.7,0.0,1,G1,362.4580000000001,0.91156,82.74370000000002,22.0,7.0,2.0,11.0,4.0,120.0,2.0,0.0,0.0,2.0,132.11,132.04274113491095,2.42973586435238,908.9919321721824,1,7742,training
-C-2495,naproxen-derivat 3 i,"InChI=1S/C25H27NO5/c1-16(19-9-10-21-15-22(29-3)12-11-20(21)14-19)24(27)30-17(2)31-25(28)23(26)13-18-7-5-4-6-8-18/h4-12,14-17,23H,13,26H2,1-3H3",AJWHQEKVIAEOBU-UHFFFAOYSA-N,COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OC(C)OC(=O)C(N)CC3=CC=CC=C3,-3.5,0.0,1,G1,421.49300000000017,3.9543000000000026,118.68240000000004,31.0,6.0,1.0,6.0,8.0,162.0,3.0,0.0,0.0,3.0,87.85000000000001,181.4582114724865,1.5679561603761876,1050.22152382523,1,7742,training
-C-2496,"2-sulfamoyl-5-(4-bromobenzenesulfonamido)-1,3,4-thiadiazole","InChI=1S/C8H7BrN4O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,(H,11,13)(H2,10,14,15)",QGHSHYIQOYQWHW-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=CC=C(Br)C=C2)S1,-2.13,0.0,1,G1,399.273,0.7488000000000004,76.23270000000001,20.0,7.0,2.0,12.0,4.0,108.0,2.0,0.0,0.0,2.0,132.11,126.81546239736252,2.2901364972394003,828.8618687490703,1,7742,training
-C-2497,"5-(4-chlorobenzenesulfonylimido)-4-methyl-2-sulfonamido-delta2-1,3,4-thiadiazoline","InChI=1S/C9H9ClN4O4S3/c1-14-8(19-9(12-14)20(11,15)16)13-21(17,18)7-4-2-6(10)3-5-7/h2-5H,1H3,(H2,11,15,16)",SYUHFMCJTDEIBB-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=C(Cl)C=C2)[S](N)(=O)=O,-2.44,0.0,1,G1,368.8490000000001,0.0720000000000004,76.65900000000002,21.0,7.0,1.0,12.0,3.0,114.0,2.0,0.0,0.0,2.0,124.48,129.17155492184685,2.57840316906822,941.6241355703396,1,7742,training
-C-2498,2-chloro-4-[(4-'acetylpiperazin-1'-yl)acryloyl]phenyl   benzodioxan-6''-yl  sulfide,"InChI=1S/C23H23ClN2O4S/c1-16(27)25-8-10-26(11-9-25)23(28)7-3-17-2-6-22(19(24)14-17)31-18-4-5-20-21(15-18)30-13-12-29-20/h2-7,14-15H,8-13H2,1H3/b7-3+",PZJWSJORJOUILO-XVNBXDOJSA-N,CC(=O)N1CCN(CC1)C(=O)/C=C/C2=CC(=C(SC3=CC4=C(OCCO4)C=C3)C=C2)Cl,-2.05,0.0,1,G1,458.9670000000002,3.966300000000003,120.87500000000004,31.0,5.0,0.0,8.0,4.0,162.0,2.0,1.0,2.0,4.0,59.08000000000001,190.2977734964359,1.3719674807840372,1018.6312184671792,1,7742,training
-C-2502,n4-[2-(nicotinoylamino)pyrimidin-4-yl]sulfanilamide;  2-(nicotinoylamino)-4-(4-sulfamoylphenylamino)pyrimidine,"InChI=1S/C16H14N6O3S/c17-26(24,25)13-5-3-12(4-6-13)20-14-7-9-19-16(21-14)22-15(23)11-2-1-8-18-10-11/h1-10H,(H2,17,24,25)(H2,19,20,21,22,23)",AKFZINZSGJYCMM-UHFFFAOYSA-N,N[S](=O)(=O)C1=CC=C(NC2=NC(=NC=C2)NC(=O)C3=CC=CN=C3)C=C1,-1.27,0.0,1,G1,370.39400000000006,1.5149,95.3201,26.0,7.0,3.0,10.0,5.0,132.0,3.0,0.0,0.0,3.0,139.95999999999998,148.93139064554882,1.721983530710786,1023.3654351147006,1,7742,training
-C-2505,"2-sulfamoyl-4-methyl-5-(4-anisylsulfonylimido)-1,3,4-thiadiazoline; 5-(4-methoxybenzenesulfonylimido)-4-methyl-delta2-1,3,4-thiadiazoline-2-sulfonamide","InChI=1S/C10H12N4O5S3/c1-14-9(20-10(12-14)21(11,15)16)13-22(17,18)8-5-3-7(19-2)4-6-8/h3-6H,1-2H3,(H2,11,15,16)",GXFOJGQBUWNOTA-UHFFFAOYSA-N,COC1=CC=C(C=C1)[S](=O)(=O)N=C2SC(=NN2C)[S](N)(=O)=O,-2.76,0.0,1,G1,364.43000000000006,-0.5727999999999993,78.20100000000002,22.0,8.0,1.0,12.0,4.0,120.0,2.0,0.0,0.0,2.0,133.71,130.34677603886863,2.52952812633584,954.736090217682,1,7742,training
-C-2506,"2-sulfamoyl-5-(4-nitrobenzenesulfonamido)-1,3,4-thiadiazole","InChI=1S/C8H7N5O6S3/c9-21(16,17)8-11-10-7(20-8)12-22(18,19)6-3-1-5(2-4-6)13(14)15/h1-4H,(H,10,12)(H2,9,16,17)",UZKSIVGPWQRGOU-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)S1,-1.33,0.0,1,G1,365.3740000000001,-0.1054999999999997,75.1871,22.0,9.0,2.0,14.0,5.0,118.0,2.0,0.0,0.0,2.0,175.25,127.60089051422096,2.275296640988825,917.436039502756,1,7742,training
-C-2509,"2-sulfamoyl-5-(3-nitrobenzenesulfonamido)-1,3,4-thiadiazole","InChI=1S/C8H7N5O6S3/c9-21(16,17)8-11-10-7(20-8)12-22(18,19)6-3-1-2-5(4-6)13(14)15/h1-4H,(H,10,12)(H2,9,16,17)",MPMQAYYQEKNVDO-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=CC(=CC=C2)[N+]([O-])=O)S1,-1.46,0.0,1,G1,365.3740000000001,-0.1055000000000001,75.1871,22.0,9.0,2.0,14.0,5.0,118.0,2.0,0.0,0.0,2.0,175.25,127.60089051422096,2.338338445730132,934.6860395027558,1,7742,training
-C-2510,2-isopropylphenyl  2'-nitro-4'-[(4''-acetylpiperazin-1''-yl)acryloyl]phenyl  sulfide,"InChI=1S/C24H27N3O4S/c1-17(2)20-6-4-5-7-22(20)32-23-10-8-19(16-21(23)27(30)31)9-11-24(29)26-14-12-25(13-15-26)18(3)28/h4-11,16-17H,12-15H2,1-3H3/b11-9+",HTGGAYLWTDOFDK-PKNBQFBNSA-N,CC(C)C1=C(SC2=C(C=C(\C=C\C(=O)N3CCN(CC3)C(C)=O)C=C2)[N+]([O-])=O)C=CC=C1,-2.7,0.0,1,G1,453.5640000000002,4.573300000000005,125.61840000000004,32.0,5.0,0.0,8.0,6.0,168.0,2.0,1.0,1.0,3.0,83.75999999999999,191.79116580096613,1.743485819311677,1043.2898855206902,1,7742,training
-C-2512,"5-(2-carboxybenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide","InChI=1S/C9H8N4O6S3/c10-21(16,17)9-12-11-8(20-9)13-22(18,19)6-4-2-1-3-5(6)7(14)15/h1-4H,(H,11,13)(H,14,15)(H2,10,16,17)",ZRVCCBYKHVNUIP-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=C(C=CC=C2)C(O)=O)S1,-2.32,0.0,1,G1,364.3860000000001,-0.3154999999999997,75.49200000000002,22.0,8.0,3.0,13.0,5.0,118.0,2.0,0.0,0.0,2.0,169.41,128.2686127583576,2.4095088940607896,933.7663549642118,1,7742,training
-C-2513,"5-(4-acetylaminobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide","InChI=1S/C10H11N5O5S3/c1-6(16)12-7-2-4-8(5-3-7)23(19,20)15-9-13-14-10(21-9)22(11,17)18/h2-5H,1H3,(H,12,16)(H,13,15)(H2,11,17,18)",NQSAAPCTPUNSPD-UHFFFAOYSA-N,CC(=O)NC1=CC=C(C=C1)[S](=O)(=O)NC2=NN=C(S2)[S](N)(=O)=O,-1.62,0.0,1,G1,377.4290000000001,-0.0552999999999999,82.83640000000001,23.0,8.0,3.0,13.0,5.0,124.0,2.0,0.0,0.0,2.0,161.20999999999998,135.38918330416618,2.2150700357742,933.521336238072,1,7742,training
-C-2514,"2-sulfamoyl-5-(2-nitrobenzenesulfonamido)-1,3,4-thiadiazole","InChI=1S/C8H7N5O6S3/c9-21(16,17)8-11-10-7(20-8)12-22(18,19)6-4-2-1-3-5(6)13(14)15/h1-4H,(H,10,12)(H2,9,16,17)",CTLJHLYIILERNX-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=C(C=CC=C2)[N+]([O-])=O)S1,-1.82,0.0,1,G1,365.3740000000001,-0.1055000000000001,75.1871,22.0,9.0,2.0,14.0,5.0,118.0,2.0,0.0,0.0,2.0,175.25,127.60089051422096,2.4095088940607896,934.6860395027558,1,7742,training
-C-2515,2-chloro-4-[(4'-acetylpiperazin-1'-yl)carbonyl)ethenyl]phenyl  indol-5''-yl  sulfide,"InChI=1S/C23H22ClN3O2S/c1-16(28)26-10-12-27(13-11-26)23(29)7-3-17-2-6-22(20(24)14-17)30-19-4-5-21-18(15-19)8-9-25-21/h2-9,14-15,25H,10-13H2,1H3/b7-3+",SWIQOJQBTDWCRB-XVNBXDOJSA-N,CC(=O)N1CCN(CC1)C(=O)/C=C/C2=CC(=C(SC3=CC4=C([NH]C=C4)C=C3)C=C2)Cl,-2.74,0.0,1,G1,439.9680000000001,4.676400000000004,121.7417,30.0,3.0,1.0,7.0,4.0,154.0,3.0,1.0,1.0,4.0,56.41,184.2374549149076,1.387496925207373,1116.588637106729,1,7742,training
-C-2516,"2-sulfamoyl-5-(2,4,6-trimethylbenzenesulfonylimido)-4-methyl-1,3,4-thiadiazoline","InChI=1S/C12H16N4O4S3/c1-7-5-8(2)10(9(3)6-7)23(19,20)15-11-16(4)14-12(21-11)22(13,17)18/h5-6H,1-4H3,(H2,13,17,18)",QSVMFFQOVYIPQM-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=C(C)C=C(C)C=C2C)[S](N)(=O)=O,-3.0,0.0,1,G1,376.4850000000001,0.3438600000000004,85.86000000000003,23.0,7.0,1.0,11.0,3.0,126.0,2.0,0.0,0.0,2.0,124.48,137.96311503815502,2.705214021670626,1023.210333464523,1,7742,training
-C-2517,nicosulfuron,"InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)",RTCOGUMHFFWOJV-UHFFFAOYSA-N,COC1=NC(=NC(=C1)OC)NC(=O)N[S](=O)(=O)C2=NC=CC=C2C(=O)N(C)C,-3.97,0.0,1,G1,410.4120000000002,0.1010000000000004,96.73070000000006,28.0,9.0,2.0,13.0,6.0,150.0,2.0,0.0,0.0,2.0,152.70999999999998,160.50756254371603,2.2614280920794325,972.0159024482798,1,7742,training
-C-2520,"2-sulfamoyl-5-(4-iodobenzenesulfonamido)-1,3,4-thiadiazole","InChI=1S/C8H7IN4O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,(H,11,13)(H2,10,14,15)",NIRNPVHJRLYNLW-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=CC=C(I)C=C2)S1,-2.2,0.0,1,G1,446.273,0.5909000000000002,81.2497,20.0,7.0,2.0,12.0,4.0,108.0,2.0,0.0,0.0,2.0,132.11,132.2097529127648,2.2901364972394003,828.8618687490703,1,7742,training
-C-2522,"5-(4-bromobenzenesulfonylimido)-4-methyl-2-sulfonamido-delta2-1,3,4-thiadiazoline","InChI=1S/C9H9BrN4O4S3/c1-14-8(19-9(12-14)20(11,15)16)13-21(17,18)7-4-2-6(10)3-5-7/h2-5H,1H3,(H2,11,15,16)",OOQVFGGUMHVRKM-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=C(Br)C=C2)[S](N)(=O)=O,-2.51,0.0,1,G1,413.30000000000007,0.1811000000000006,79.34900000000002,21.0,7.0,1.0,12.0,3.0,114.0,2.0,0.0,0.0,2.0,124.48,132.73583630060656,2.57840316906822,941.6241355703396,1,7742,training
-C-2523,"dpx-m6316;  methyl  3-(4',6'-dimethoxy-1',3',5'-triazin-2'-yl)ureidosulfonylthiophene-2-carboxylate","InChI=1S/C12H13N5O7S2/c1-22-8(18)7-6(4-5-25-7)26(20,21)17-10(19)13-9-14-11(23-2)16-12(15-9)24-3/h4-5H,1-3H3,(H2,13,14,15,16,17,19)",KMTDLXVYRNAWSN-UHFFFAOYSA-N,COC(=O)C1=C(C=CS1)[S](=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)OC,-3.19,0.0,1,G1,403.39800000000014,0.2472999999999999,87.92970000000003,26.0,11.0,2.0,14.0,6.0,140.0,2.0,0.0,0.0,2.0,158.7,151.13669525903438,2.195244344510917,905.5503292964848,1,7742,training
-C-2527,tenoxicam,"InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)",LZNWYQJJBLGYLT-UHFFFAOYSA-N,CN1C(=C(O)C2=C(C=CS2)[S]1(=O)=O)C(=O)NC3=NC=CC=C3,-3.88,0.0,1,G1,337.38199999999995,1.6425,81.68330000000002,22.0,6.0,2.0,9.0,2.0,114.0,2.0,0.0,1.0,3.0,99.6,130.1390704472582,2.060666749584647,871.6999809705909,1,7742,training
-C-2528,"n1-(2-sulfamoyl-1,3,4-thiadiazol-5-yl)-n4-(glycyl)sulfanilamide","InChI=1S/C10H12N6O5S3/c11-5-8(17)13-6-1-3-7(4-2-6)24(20,21)16-9-14-15-10(22-9)23(12,18)19/h1-4H,5,11H2,(H,13,17)(H,14,16)(H2,12,18,19)",MIWUDGNQEWPLJX-UHFFFAOYSA-N,NCC(=O)NC1=CC=C(C=C1)[S](=O)(=O)NC2=NN=C(S2)[S](N)(=O)=O,-1.19,0.0,1,G1,392.4440000000001,-1.1164999999999998,86.2168,24.0,9.0,4.0,14.0,6.0,130.0,2.0,0.0,0.0,2.0,187.23,140.72907400117887,2.1813732580298457,951.1249732989636,1,7742,training
-C-2529,"4-methyl-5-(4-nitrobenzenesulfonylimido)-delta2-1,3,4-thiadiazoline-2-sulfonamide","InChI=1S/C9H9N5O6S3/c1-13-8(21-9(11-13)22(10,17)18)12-23(19,20)7-4-2-6(3-5-7)14(15)16/h2-5H,1H3,(H2,10,17,18)",NJBKUDDWNAXHHT-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)[S](N)(=O)=O,-2.7,0.0,1,G1,379.4010000000001,-0.6731999999999998,78.30340000000001,23.0,9.0,1.0,14.0,4.0,124.0,2.0,0.0,0.0,2.0,167.62,133.52126441746498,2.5281229181826497,1032.090917985759,1,7742,training
-C-2530,"4-methyl-5-(3-nitrobenzenesulfonylimido)-delta2-1,3,4-thiadiazoline-2-sulfonamide","InChI=1S/C9H9N5O6S3/c1-13-8(21-9(11-13)22(10,17)18)12-23(19,20)7-4-2-3-6(5-7)14(15)16/h2-5H,1H3,(H2,10,17,18)",BODJFESIQMWAAQ-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O)[S](N)(=O)=O,-2.67,0.0,1,G1,379.4010000000001,-0.6731999999999998,78.30340000000001,23.0,9.0,1.0,14.0,4.0,124.0,2.0,0.0,0.0,2.0,167.62,133.52126441746498,2.600981331366207,1049.3409179857592,1,7742,training
-C-2531,difloxacin,"InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)",NOCJXYPHIIZEHN-UHFFFAOYSA-N,CN1CCN(CC1)C2=CC3=C(C=C2F)C(=O)C(=CN3C4=CC=C(F)C=C4)C(O)=O,-3.82,0.1099999999999998,2,G3,399.3970000000001,2.7189000000000005,106.13030000000003,29.0,5.0,1.0,8.0,3.0,150.0,3.0,1.0,1.0,4.0,65.78,164.75161895623117,1.9710874718676132,1150.530441830211,1,7742,training
-C-2534,"2-sulfamoyl-4-methyl-5-(4-acetamidobenzenesulfonylimido)-1,3,4-thiadiazoline; 5-(4-acetylaminobenzenesulfonylimido)-4-methyl-delta2-1,3,4-thiadiazoline-2-sulfonamide","InChI=1S/C11H13N5O5S3/c1-7(17)13-8-3-5-9(6-4-8)24(20,21)15-10-16(2)14-11(22-10)23(12,18)19/h3-6H,1-2H3,(H,13,17)(H2,12,18,19)",COYOSRWVLQSZNN-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=C(NC(C)=O)C=C2)[S](N)(=O)=O,-1.69,0.0,1,G1,391.4560000000001,-0.6229999999999989,85.95270000000002,24.0,8.0,2.0,13.0,4.0,130.0,2.0,0.0,0.0,2.0,153.57999999999998,141.30955720741025,2.445965211993147,1048.214262519496,1,7742,training
-C-2535,"5-(2-carboxybenzenesulfonylimido)-4-methyl-delta2-1,3,4-thiadiazoline-2-sulfonamide","InChI=1S/C10H10N4O6S3/c1-14-9(21-10(12-14)22(11,17)18)13-23(19,20)7-5-3-2-4-6(7)8(15)16/h2-5H,1H3,(H,15,16)(H2,11,17,18)",RAJJRSWYQMFJLA-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=C(C=CC=C2)C(O)=O)[S](N)(=O)=O,-2.51,0.0,1,G1,378.4130000000001,-0.8831999999999987,78.60830000000001,23.0,8.0,2.0,13.0,4.0,124.0,2.0,0.0,0.0,2.0,161.78,134.1889866616016,2.683304720145757,1048.2606025243033,1,7742,training
-C-2536,sulfasalazine,"InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)",NCEXYHBECQHGNR-UHFFFAOYSA-N,OC(=O)C1=C(O)C=CC(=C1)N=NC2=CC=C(C=C2)[S](=O)(=O)NC3=CC=CC=N3,-6.14,0.0,1,G1,398.4000000000001,3.7016000000000018,100.72960000000002,28.0,7.0,3.0,10.0,6.0,142.0,3.0,0.0,0.0,3.0,141.31,159.6375871519161,1.7658464964858716,1130.3973704840953,1,7742,training
-C-2538,"4-methyl-5-(2-nitrobenzenesulfonylimido)-delta2-1,3,4-thiadiazoline-2-sulfonamide","InChI=1S/C9H9N5O6S3/c1-13-8(21-9(11-13)22(10,17)18)12-23(19,20)7-5-3-2-4-6(7)14(15)16/h2-5H,1H3,(H2,10,17,18)",QHRGLLUMIFLPBM-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=CC=C2[N+]([O-])=O)[S](N)(=O)=O,-2.79,0.0,1,G1,379.4010000000001,-0.6731999999999998,78.30340000000001,23.0,9.0,1.0,14.0,4.0,124.0,2.0,0.0,0.0,2.0,167.62,133.52126441746498,2.683304720145757,1049.3409179857592,1,7742,training
-C-2539,"2-sulfamoyl-5-(4-chloro-3-nitrobenzenesulfonamido)-1,3,4-thiadiazole","InChI=1S/C8H6ClN5O6S3/c9-5-2-1-4(3-6(5)14(15)16)23(19,20)13-7-11-12-8(21-7)22(10,17)18/h1-3H,(H,11,13)(H2,10,17,18)",TVXIRRUAMKXIHC-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=CC(=C(Cl)C=C2)[N+]([O-])=O)S1,-1.99,0.0,1,G1,399.8190000000001,0.5479000000000007,80.19710000000002,23.0,9.0,2.0,15.0,5.0,124.0,2.0,0.0,0.0,2.0,175.25,137.9041567411026,2.379095256204312,985.3849130436832,1,7742,training
-C-2543,"5-(4-iodobenzenesulfonylimido)-4-methyl-2-sulfonamido-delta2-1,3,4-thiadiazoline","InChI=1S/C9H9IN4O4S3/c1-14-8(19-9(12-14)20(11,15)16)13-21(17,18)7-4-2-6(10)3-5-7/h2-5H,1H3,(H2,11,15,16)",JRLUKPGVTTYGLT-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC=C(I)C=C2)[S](N)(=O)=O,-2.77,0.0,1,G1,460.30000000000007,0.0232000000000004,84.36600000000001,21.0,7.0,1.0,12.0,3.0,114.0,2.0,0.0,0.0,2.0,124.48,138.13012681600884,2.57840316906822,941.6241355703396,1,7742,training
-C-2546,"acetazolamide  analog c 13; 5-pentafluorobenzenesulfonylamino-1,3,4-thiadiazole-2-sulfonamide","InChI=1S/C8H3F5N4O4S3/c9-1-2(10)4(12)6(5(13)3(1)11)24(20,21)17-7-15-16-8(22-7)23(14,18)19/h(H,15,17)(H2,14,18,19)",SNVIUSFXXHRDCP-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=C(F)C(=C(F)C(=C2F)F)F)S1,-1.21,0.0,1,G1,410.32700000000006,0.6818,68.32269999999997,24.0,7.0,2.0,16.0,4.0,132.0,2.0,0.0,0.0,2.0,132.11,133.7755918063523,2.5507960339306317,1007.2177003248088,1,7742,training
-C-2551,temafloxacin,"InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)",QKDHBVNJCZBTMR-UHFFFAOYSA-N,CC1CN(CCN1)C2=CC3=C(C=C2F)C(=O)C(=CN3C4=C(F)C=C(F)C=C4)C(O)=O,-3.8,0.0,1,G1,417.38700000000006,2.904300000000001,106.05600000000004,30.0,5.0,2.0,9.0,3.0,156.0,3.0,1.0,1.0,4.0,74.57,168.70718287256207,2.027981249592739,1225.567752290625,1,7742,training
-C-2554,trovafloxacin,"InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)",WVPSKSLAZQPAKQ-UHFFFAOYSA-N,NC1C2CN(CC12)C3=NC4=C(C=C3F)C(=O)C(=CN4C5=CC=C(F)C=C5F)C(O)=O,-4.53,0.0,1,G1,416.3590000000001,1.8945,101.34170000000006,30.0,6.0,2.0,10.0,3.0,154.0,3.0,2.0,2.0,5.0,101.45000000000002,166.71102821338405,1.7617670554909075,1280.507328661338,1,7742,training
-C-2555,"5-(4-chloro-3-nitrobenzenesulfonyl-imido)-4-methyl-2-sulfonamido-delta2-1,3,4-thiadiazoline","InChI=1S/C9H8ClN5O6S3/c1-14-8(22-9(12-14)23(11,18)19)13-24(20,21)5-2-3-6(10)7(4-5)15(16)17/h2-4H,1H3,(H2,11,18,19)",UFQSGSXDRVNGIM-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=CC(=C(Cl)C=C2)[N+]([O-])=O)[S](N)(=O)=O,-2.47,0.0,1,G1,413.8460000000002,-0.0197999999999994,83.3134,24.0,9.0,1.0,15.0,4.0,130.0,2.0,0.0,0.0,2.0,167.62,143.82453064434668,2.63076024510674,1100.9338424019345,1,7742,training
-C-2556,n4-[(2-phenylsulfonylamino)pyrimidin-4-yl]sulfanilamide; 2-(phenylsulfonylamino)-4-(4-sulfamoylphenylamino)pyrimidine,"InChI=1S/C16H15N5O4S2/c17-26(22,23)13-8-6-12(7-9-13)19-15-10-11-18-16(20-15)21-27(24,25)14-4-2-1-3-5-14/h1-11H,(H2,17,22,23)(H2,18,19,20,21)",RVUMZJPBSNPRBS-UHFFFAOYSA-N,N[S](=O)(=O)C1=CC=C(NC2=NC(=NC=C2)N[S](=O)(=O)C3=CC=CC=C3)C=C1,-2.55,0.0,1,G1,405.4610000000001,1.6684,100.3804,27.0,7.0,3.0,11.0,6.0,140.0,3.0,0.0,0.0,3.0,144.14,155.946054342577,1.7795262345511635,1148.929729586021,1,7742,training
-C-2557,beta-cyclodextrin;  betadex,"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2",WHGYBXFWUBPSRW-UHFFFAOYSA-N,OCC1OC2OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(O)C(O)C(OC6CO)OC7C(O)C(O)C(OC7CO)OC8C(O)C(O)C(OC8CO)OC1C(O)C2O,-1.84,0.02982742485,2,G3,1134.987000000001,-15.23060000000003,228.4337999999996,77.0,35.0,21.0,35.0,7.0,448.0,0.0,21.0,21.0,21.0,554.0500000000003,433.9237704990693,1.0764059408401618,1467.0881468264463,1,7742,training
-C-2559,n4-[2-(benzylsulfonamido)pyrimidin-4-yl)sulfanilamide; 4-[2-(benzylsulfonylamino)pyrimidin-4-ylamino]benzenesulfonamide,"InChI=1S/C17H17N5O4S2/c18-28(25,26)15-8-6-14(7-9-15)20-16-10-11-19-17(21-16)22-27(23,24)12-13-4-2-1-3-5-13/h1-11H,12H2,(H2,18,25,26)(H2,19,20,21,22)",QFSKYCBYJWHTPZ-UHFFFAOYSA-N,N[S](=O)(=O)C1=CC=C(NC2=CC=NC(=N2)N[S](=O)(=O)CC3=CC=CC=C3)C=C1,-2.7,0.0,1,G1,419.48800000000017,1.8095,105.81839999999998,28.0,7.0,3.0,11.0,7.0,146.0,3.0,0.0,0.0,3.0,144.14,162.31099645697353,1.7155438612602096,1165.6843213102993,1,7742,training
-C-2561,"2-sulfamoyl-5-(2,4-dinitrobenzenesulfonamido)-1,3,4-thiadiazole","InChI=1S/C8H6N6O8S3/c9-24(19,20)8-11-10-7(23-8)12-25(21,22)6-2-1-4(13(15)16)3-5(6)14(17)18/h1-3H,(H,10,12)(H2,9,19,20)",BHTKPRRBITUJME-UHFFFAOYSA-N,N[S](=O)(=O)C1=NN=C(N[S](=O)(=O)C2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)S1,-2.91,0.0,1,G1,410.37100000000015,-0.1972999999999996,81.84150000000001,25.0,11.0,2.0,17.0,6.0,134.0,2.0,0.0,0.0,2.0,218.39,142.25386623672077,2.4756921816219077,1075.039708498277,1,7742,training
-C-2563,"2-(n4-glycylglycylsulfanilamido)-1,3,4-thiadiazole-5-sulfonamide","InChI=1S/C12H15N7O6S3/c13-5-9(20)15-6-10(21)16-7-1-3-8(4-2-7)28(24,25)19-11-17-18-12(26-11)27(14,22)23/h1-4H,5-6,13H2,(H,15,20)(H,16,21)(H,17,19)(H2,14,22,23)",HWIVJEDAPLKYBT-UHFFFAOYSA-N,NCC(=O)NCC(=O)NC1=CC=C(C=C1)[S](=O)(=O)NC2=NN=C(S2)[S](N)(=O)=O,-1.29,0.0,1,G1,449.49600000000015,-2.0002999999999997,99.2265,28.0,10.0,5.0,16.0,8.0,152.0,2.0,0.0,0.0,2.0,216.33,163.17034251362398,2.038213086180263,1079.1667662352374,1,7742,training
-C-2564,triflusulfuron-methyl,"InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)",IMEVJVISCHQJRM-UHFFFAOYSA-N,COC(=O)C1=C(C(=CC=C1)C)[S](=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C,-5.69,0.0,1,G1,492.4360000000002,1.48412,107.56270000000004,33.0,10.0,2.0,16.0,7.0,180.0,2.0,0.0,0.0,2.0,152.71,185.734052981288,2.3036758830118567,1156.4163993793206,1,7742,training
-C-2566,"5-(2,4-dinitrobenzenesulfonylimido)-4-methyl-2-sulfonamido-delta2-1,3,4-thiadiazoline","InChI=1S/C9H8N6O8S3/c1-13-8(24-9(11-13)25(10,20)21)12-26(22,23)7-3-2-5(14(16)17)4-6(7)15(18)19/h2-4H,1H3,(H2,10,20,21)",SUCOUIBVJOOUIQ-UHFFFAOYSA-N,CN1N=C(SC1=N[S](=O)(=O)C2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[S](N)(=O)=O,-2.74,0.0,1,G1,424.3980000000002,-0.7649999999999997,84.95779999999999,26.0,11.0,1.0,17.0,5.0,140.0,2.0,0.0,0.0,2.0,210.76,148.17424013996478,2.7120249125032942,1192.2842838459655,1,7742,training
-C-2568,2-sulfanilamido-4-(diphenyl-4-yl)thiazole,"InChI=1S/C21H17N3O2S2/c22-18-10-12-19(13-11-18)28(25,26)24-21-23-20(14-27-21)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-14H,22H2,(H,23,24)",CJZCIWDJIZWGBK-UHFFFAOYSA-N,NC1=CC=C(C=C1)[S](=O)(=O)NC2=NC(=CS2)C3=CC=C(C=C3)C4=CC=CC=C4,-5.61,0.0,1,G1,407.5200000000001,4.860100000000003,114.64889999999998,28.0,5.0,2.0,7.0,5.0,140.0,4.0,0.0,0.0,4.0,85.08,167.11322576208286,1.5347080968210856,1184.6563876711014,1,7742,training
-C-2569,2-(4-bromophenylsulfonylamino)-4-(4-sulfamoylphenylamino)pyrimidine; n4-[2-(4-bromophenylsulfonylamino)pyrimidin-4-yl]sulfanilamide,"InChI=1S/C16H14BrN5O4S2/c17-11-1-5-14(6-2-11)28(25,26)22-16-19-10-9-15(21-16)20-12-3-7-13(8-4-12)27(18,23)24/h1-10H,(H2,18,23,24)(H2,19,20,21,22)",FRXWFMQJGARFOJ-UHFFFAOYSA-N,N[S](=O)(=O)C1=CC=C(NC2=NC(=NC=C2)N[S](=O)(=O)C3=CC=C(Br)C=C3)C=C1,-2.62,0.0,1,G1,484.35700000000014,2.4309000000000003,108.0804,28.0,7.0,3.0,12.0,6.0,146.0,3.0,0.0,0.0,3.0,144.14,169.81360194821835,1.7767362092281256,1198.541836991728,1,7742,training
-C-2570,4-[2-(4-tosylureido)pyrimidin-4-yl-amino]benzenesulfonamide,"InChI=1S/C18H18N6O5S2/c1-12-2-6-15(7-3-12)31(28,29)24-18(25)23-17-20-11-10-16(22-17)21-13-4-8-14(9-5-13)30(19,26)27/h2-11H,1H3,(H2,19,26,27)(H3,20,21,22,23,24,25)",DYGCMMCLBCULBL-UHFFFAOYSA-N,CC1=CC=C(C=C1)[S](=O)(=O)NC(=O)NC2=NC(=CC=N2)NC3=CC=C(C=C3)[S](N)(=O)=O,-4.3,0.0,1,G1,462.51300000000015,1.6864199999999998,113.6491,31.0,8.0,4.0,13.0,6.0,162.0,3.0,0.0,0.0,3.0,173.23999999999998,178.38732285502203,1.671037471545007,1308.3061307292178,1,7742,training
-C-2571,chlorfluazuron;  atabron,"InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)",UISUNVFOGSJSKD-UHFFFAOYSA-N,FC1=CC=CC(=C1C(=O)NC(=O)NC2=CC(=C(OC3=C(Cl)C=C(C=N3)C(F)(F)F)C(=C2)Cl)Cl)F,-8.65,0.0,1,G1,540.6590000000001,7.093000000000002,113.6279,34.0,4.0,2.0,14.0,4.0,178.0,3.0,0.0,0.0,3.0,80.32000000000001,202.13385534784803,1.7431910577635752,1244.78451345341,1,7742,training
-C-2573,4-[2-(3-trifluoromethylphenylsulfonylamino)pyrimidin-4-ylamino]benzenesulfonamide,"InChI=1S/C17H14F3N5O4S2/c18-17(19,20)11-2-1-3-14(10-11)31(28,29)25-16-22-9-8-15(24-16)23-12-4-6-13(7-5-12)30(21,26)27/h1-10H,(H2,21,26,27)(H2,22,23,24,25)",KJQMAJCVWXRIHO-UHFFFAOYSA-N,N[S](=O)(=O)C1=CC=C(NC2=CC=NC(=N2)N[S](=O)(=O)C3=CC(=CC=C3)C(F)(F)F)C=C1,-1.82,0.0,1,G1,473.45800000000014,2.6872000000000007,105.3824,31.0,7.0,3.0,14.0,6.0,164.0,3.0,0.0,0.0,3.0,144.14,174.80760266575226,1.8028486093875875,1312.0937109866632,1,7742,training
-C-2574,4-[2-(4-chlorphenylsulfonylureido)pyrimidin-4-ylamino]benzenesulfonamide,"InChI=1S/C17H15ClN6O5S2/c18-11-1-5-14(6-2-11)31(28,29)24-17(25)23-16-20-10-9-15(22-16)21-12-3-7-13(8-4-12)30(19,26)27/h1-10H,(H2,19,26,27)(H3,20,21,22,23,24,25)",YPWVSRAMWAPSDL-UHFFFAOYSA-N,N[S](=O)(=O)C1=CC=C(NC2=CC=NC(=N2)NC(=O)N[S](=O)(=O)C3=CC=C(Cl)C=C3)C=C1,-4.0,0.0,1,G1,482.93100000000015,2.0314,113.92209999999996,31.0,8.0,4.0,14.0,6.0,162.0,3.0,0.0,0.0,3.0,173.23999999999998,182.32564696750703,1.6710374715450067,1313.8779124539235,1,7742,training
-C-2575,gamma-cyclodextrin,"InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2",GDSRMADSINPKSL-UHFFFAOYSA-N,OCC1OC2OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(O)C(O)C(OC6CO)OC7C(O)C(O)C(OC7CO)OC8C(O)C(O)C(OC8CO)OC9C(O)C(O)C(OC9CO)OC1C(O)C2O,-0.75,0.0537345606999999,2,G3,1297.1280000000013,-17.406399999999984,261.0671999999996,88.0,40.0,24.0,40.0,8.0,512.0,0.0,30.0,30.0,30.0,633.2000000000004,495.7173837475215,0.975393516346852,1704.4130590253585,1,7742,training
-C-2578,2-pentafluorophenylsulfonylamino-4-(4-sulfamoylphenylamino)pyrimidine;  n4-[2-(pentafluorophenylsulfonylamino)pyrimidin-4-yl]sulfanilamide,"InChI=1S/C16H10F5N5O4S2/c17-10-11(18)13(20)15(14(21)12(10)19)32(29,30)26-16-23-6-5-9(25-16)24-7-1-3-8(4-2-7)31(22,27)28/h1-6H,(H2,22,27,28)(H2,23,24,25,26)",OJHDVAOAFKILCS-UHFFFAOYSA-N,N[S](=O)(=O)C1=CC=C(NC2=NC(=NC=C2)N[S](=O)(=O)C3=C(F)C(=C(F)C(=C3F)F)F)C=C1,-1.57,0.0,1,G1,495.4110000000002,2.363900000000001,100.17040000000004,32.0,7.0,3.0,16.0,6.0,170.0,3.0,0.0,0.0,3.0,144.14,176.7737313572081,1.8950711662599475,1388.4718336770911,1,7742,training
-C-2582,bromadiolone,"InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2",OWNRRUFOJXFKCU-UHFFFAOYSA-N,OC(CC(C1=CC=CC=C1)C2=C(O)C3=C(OC2=O)C=CC=C3)C4=CC=C(C=C4)C5=CC=C(Br)C=C5,-4.45,0.0,1,G1,527.4140000000001,7.183700000000007,141.58859999999984,35.0,4.0,2.0,5.0,6.0,174.0,5.0,0.0,0.0,5.0,70.67,210.80153064670023,1.504070715998948,1507.1507491353125,1,7742,training
-C-2587,bromothymol  blue,"InChI=1S/C27H28Br2O5S/c1-13(2)21-18(11-15(5)25(30)23(21)28)27(17-9-7-8-10-20(17)35(32,33)34-27)19-12-16(6)26(31)24(29)22(19)14(3)4/h7-14,30-31H,1-6H3",CJBMVMMYECULNQ-UHFFFAOYSA-N,CC(C)C1=C(Br)C(=C(C)C=C1C2(O[S](=O)(=O)C3=C2C=CC=C3)C4=CC(=C(O)C(=C4C(C)C)Br)C)O,-5.18,0.0,1,G1,624.3910000000003,7.497240000000009,143.8603999999999,35.0,5.0,2.0,8.0,4.0,186.0,3.0,0.0,1.0,4.0,83.83000000000001,223.09574961069157,2.3274444241455936,1389.6238825984417,1,7742,training
-D-11,dodecane,"InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",SNRUBQQJIBEYMU-UHFFFAOYSA-N,CCCCCCCCCCCC,-6.41,0.6265499999999999,2,G2,170.33999999999995,4.9272000000000045,57.51800000000005,12.0,0.0,0.0,0.0,9.0,74.0,0.0,0.0,0.0,0.0,0.0,78.75361428619225,2.72724281291869,56.43856189774725,1,7742,training
-D-16,tetradecane,"InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3",BGHCVCJVXZWKCC-UHFFFAOYSA-N,CCCCCCCCCCCCCC,-7.456,0.2495499999999997,2,G3,198.39399999999995,5.707400000000006,66.75200000000007,14.0,0.0,0.0,0.0,11.0,86.0,0.0,0.0,0.0,0.0,0.0,91.48349851498548,2.7847655305545773,74.03910001730775,1,7742,training
-D-101,ethyl vinyl ether,"InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3",FJKIXWOMBXYWOQ-UHFFFAOYSA-N,CCOC=C,-0.858,0.05394141225,2,G3,72.10700000000001,1.1664,21.822999999999997,5.0,1.0,0.0,1.0,2.0,30.0,0.0,0.0,0.0,0.0,9.23,32.258019568342,2.4017152226171965,24.82892142331044,1,7742,training
-D-147,dichlorvos,"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",OEBRKCOSUFCWJD-UHFFFAOYSA-N,CO[P](=O)(OC)OC=C(Cl)Cl,-1.344,0.0486499999999999,2,G3,220.976,2.680400000000001,42.498500000000014,11.0,4.0,0.0,7.0,4.0,66.0,0.0,0.0,0.0,0.0,44.760000000000005,74.64125315559419,4.102541909313092,180.53107956171823,1,7742,training
-D-267,phoxim,"InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+",ATROHALUCMTWTB-WYMLVPIESA-N,CCO[P](=S)(OCC)O\N=C(C#N)\c1ccccc1,-4.63,0.1159500000000002,2,G3,298.304,3.2283800000000014,77.21400000000004,19.0,6.0,0.0,7.0,7.0,102.0,1.0,0.0,0.0,1.0,63.84,117.58356026441706,2.8809507542904287,503.4558226694405,1,7742,training
-D-290,pirimiphos-methyl,"InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3",QHOQHJPRIBSPCY-UHFFFAOYSA-N,CCN(CC)c1nc(C)cc(O[P](=S)(OC)OC)n1,-4.133,0.20865,2,G3,305.34000000000003,2.5273200000000005,79.26100000000005,19.0,7.0,0.0,8.0,7.0,108.0,1.0,0.0,0.0,1.0,56.71000000000001,118.90569134410322,3.0607197266412487,460.49867431625097,1,7742,training
-D-296,"azinphos-ethyl, o-analog","InChI=1S/C12H16N3O4PS/c1-3-18-20(17,19-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3",ZADDJRKYRQDYKM-UHFFFAOYSA-N,CCO[P](=O)(OCC)SCN1N=Nc2ccccc2C1=O,-1.993,0.0,1,G1,329.3180000000001,2.6633000000000004,82.24750000000003,21.0,8.0,0.0,9.0,7.0,114.0,2.0,0.0,0.0,2.0,83.31,125.46684841334869,2.217786045580062,710.9599108337162,1,7742,training
-D-303,diclofop-methyl,"InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3",BACHBFVBHLGWSL-UHFFFAOYSA-N,COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,-3.834,0.8499144283723838,3,G4,341.19000000000005,4.726000000000004,85.08400000000003,22.0,4.0,0.0,6.0,5.0,116.0,2.0,0.0,0.0,2.0,44.760000000000005,138.05695602547516,2.039717259471112,655.695423998274,1,7742,training
-D-306,permethrin,"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1",RLLPVAHGXHCWKJ-HKUYNNGSSA-N,CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCc2cccc(Oc3ccccc3)c2,-6.99,0.4121999999999999,2,G3,391.2940000000001,6.113300000000004,103.30400000000002,26.0,3.0,0.0,5.0,6.0,136.0,2.0,1.0,1.0,3.0,35.53,163.07268718223784,1.5921835455133286,811.0157196010404,1,7742,training
-D-316,metsulfuron-methyl,"InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)",RSMUVYRMZCOLBH-UHFFFAOYSA-N,COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2,-1.604,0.0,1,G1,381.3700000000001,0.4856199999999998,88.23770000000003,26.0,9.0,2.0,12.0,5.0,138.0,2.0,0.0,0.0,2.0,149.46999999999997,148.38278675911602,2.235964909573677,946.5935872985998,1,7742,training
-D-508,benzotrifluoride,"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H",GETTZEONDQJALK-UHFFFAOYSA-N,FC(F)(F)c1ccccc1,-2.511,0.2538,2,G3,146.111,2.705400000000001,31.444,10.0,0.0,0.0,3.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,56.29295144267227,2.9660431785816628,199.84124603366345,1,7742,training
-D-624,4-trifluoromethyl-2-nitrophenol,"InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H",XZEDEVRSUANQEM-UHFFFAOYSA-N,Oc1ccc(cc1[N+]([O-])=O)C(F)(F)F,-2.503,0.0,1,G1,207.107,2.3192000000000004,39.763200000000005,14.0,3.0,1.0,7.0,1.0,76.0,1.0,0.0,0.0,1.0,63.37,75.74016091736809,3.267886414704282,374.93303613863793,1,7742,training
-D-652,trichloroacetic acid,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",YNJBWRMUSHSURL-UHFFFAOYSA-N,OC(=O)C(Cl)(Cl)Cl,0.519,0.5338081362220994,4,G4,163.387,1.4412,27.9258,7.0,1.0,1.0,5.0,0.0,42.0,0.0,0.0,0.0,0.0,37.3,54.96974767511095,3.7911184170869663,83.42592196522058,1,7742,training
-D-874,p-hydroxypropiophenone,"InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",RARSHUDCJQSEFJ-UHFFFAOYSA-N,CCC(=O)c1ccc(O)cc1,-2.639,0.0,1,G1,150.177,1.9849,42.728300000000026,11.0,2.0,1.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,37.3,65.48198531492656,2.8953480359887567,248.77017257091032,1,7742,training
-D-950,1-lauryl-2-pyrrolodone,"InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3",NJPQAIBZIHNJDO-UHFFFAOYSA-N,CCCCCCCCCCCCN1CCCC1=O,-4.67,0.48981625975,2,G3,253.42999999999992,4.529700000000004,77.65800000000006,18.0,1.0,0.0,2.0,11.0,106.0,0.0,1.0,1.0,1.0,20.31,113.12890736049664,1.7707771290501286,215.1425000045842,1,7742,training
-D-951,1-lauryl-4-carboxy-2-pyrrolodone,"InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17(20)21)13-16(18)19/h15H,2-14H2,1H3,(H,20,21)",ZNQTZHTYSHEJLH-UHFFFAOYSA-N,CCCCCCCCCCCCN1CC(CC1=O)C(O)=O,-3.2230000000000003,0.0,1,G1,297.439,3.8404000000000025,84.16680000000007,21.0,2.0,1.0,4.0,12.0,122.0,0.0,1.0,1.0,1.0,57.61000000000001,128.449605327133,1.9266296600834765,317.15708131892103,1,7742,training
-D-952,1-methyl-4-carboxy-2-pyrrolodone,"InChI=1S/C6H9NO3/c1-7-3-4(6(9)10)2-5(7)8/h4H,2-3H2,1H3,(H,9,10)",YHDZDIPQCVCIJS-UHFFFAOYSA-N,CN1CC(CC1=O)C(O)=O,-0.954,0.0,1,G1,143.142,-0.4506999999999999,33.37979999999999,10.0,2.0,1.0,4.0,1.0,56.0,0.0,1.0,1.0,1.0,57.61000000000001,58.43524206877027,2.5721042387865727,177.8317422378777,1,7742,training
-D-954,1-methyl-4-methoxycarbonyl,"InChI=1S/C7H11NO3/c1-8-4-5(3-6(8)9)7(10)11-2/h5H,3-4H2,1-2H3",JFZRRXGXEHUJCI-UHFFFAOYSA-N,COC(=O)C1CN(C)C(=O)C1,0.804,0.0,1,G1,157.16899999999998,-0.3623,37.76,11.0,3.0,0.0,4.0,1.0,62.0,0.0,1.0,1.0,1.0,46.61,65.11949566047774,2.53186784695192,190.1247076051515,1,7742,training
-D-956,1-hexyl-4-methoxycarbonyl-,"InChI=1S/C12H21NO3/c1-3-4-5-6-7-13-9-10(8-11(13)14)12(15)16-2/h10H,3-9H2,1-2H3",GJHNTLQYACBIND-UHFFFAOYSA-N,CCCCCCN1CC(CC1=O)C(=O)OC,-1.246,0.0,1,G1,227.304,1.5882,60.84500000000004,16.0,3.0,0.0,4.0,6.0,92.0,0.0,1.0,1.0,1.0,46.61,96.9442062324608,2.2819637675987297,252.6484278325195,1,7742,training
-D-962,2-ethylpyridine,"InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3",NRGGMCIBEHEAIL-UHFFFAOYSA-N,CCc1ccccn1,0.501,0.0,1,G1,107.15599999999998,1.644,33.614999999999995,8.0,1.0,0.0,1.0,1.0,42.0,1.0,0.0,0.0,1.0,12.89,49.3809353292367,2.8320858350070908,145.73281445033504,1,7742,training
-D-963,"2,6-lutidine","InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",OISVCGZHLKNMSJ-UHFFFAOYSA-N,Cc1cccc(C)n1,0.447,0.0,1,G1,107.156,1.69844,33.71099999999999,8.0,1.0,0.0,1.0,0.0,42.0,1.0,0.0,0.0,1.0,12.89,49.380935329236685,3.077660437970554,164.24662946459569,1,7742,training
-D-1074,benznidazole,"InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)",CULUWZNBISUWAS-UHFFFAOYSA-N,[O-][N+](=O)c1nccn1CC(=O)NCc2ccccc2,-2.813,0.0,1,G1,260.253,1.1076999999999997,67.17010000000003,19.0,5.0,1.0,7.0,5.0,98.0,2.0,0.0,0.0,2.0,90.06,108.58646356345857,1.9102319013435465,579.670248604383,1,7742,training
-D-1081,disperse red 9,"InChI=1S/C15H11NO2/c1-16-12-8-4-7-11-13(12)15(18)10-6-3-2-5-9(10)14(11)17/h2-8,16H,1H3",SVTDYSXXLJYUTM-UHFFFAOYSA-N,CNc1cccc2C(=O)c3ccccc3C(=O)c12,-6.3,0.0169140900000002,2,G3,237.258,2.5037000000000003,69.29570000000002,18.0,3.0,1.0,3.0,1.0,88.0,2.0,0.0,1.0,3.0,46.17,104.45039889891716,2.3388778647071136,673.9438611224745,1,7742,training
-D-1082,disperse violet 1,"InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2",FBMQNRKSAWNXBT-UHFFFAOYSA-N,Nc1ccc(N)c2C(=O)c3ccccc3C(=O)c12,-5.859,0.0,1,G1,238.246,1.6264,68.5738,18.0,4.0,2.0,4.0,0.0,88.0,2.0,0.0,1.0,3.0,86.18,103.21537599493794,2.4094150669454457,644.9353339687133,1,7742,training
-D-1084,disperse red 11,"InChI=1S/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3",TUXJTJITXCHUEL-UHFFFAOYSA-N,COc1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N,-5.746,0.0,1,G1,268.272,1.635,75.12580000000001,20.0,5.0,2.0,5.0,1.0,100.0,2.0,0.0,1.0,3.0,95.41,114.69386333884144,2.39050314982751,765.9542098555299,1,7742,training
-D-1085,disperse red 1,"InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3",FOQABOMYTOFLPZ-UHFFFAOYSA-N,CCN(CCO)c1ccc(cc1)N=Nc2ccc(cc2)[N+]([O-])=O,-6.292999999999999,0.0,1,G1,314.345,3.828800000000003,88.68720000000005,23.0,6.0,1.0,7.0,7.0,120.0,2.0,0.0,0.0,2.0,91.32999999999998,133.60208677253573,2.06058221147532,668.7296328965323,1,7742,training
-D-1086,disperse red 5,"InChI=1S/C17H19ClN4O4/c1-12-10-13(21(6-8-23)7-9-24)2-4-16(12)19-20-17-5-3-14(22(25)26)11-15(17)18/h2-5,10-11,23-24H,6-9H2,1H3",NBEXAEYARUBYDV-UHFFFAOYSA-N,Cc1cc(ccc1N=Nc2ccc(cc2Cl)[N+]([O-])=O)N(CCO)CCO,-6.57,0.0,1,G1,378.81600000000026,3.763020000000004,99.84600000000005,26.0,7.0,2.0,9.0,8.0,138.0,2.0,0.0,0.0,2.0,111.56,155.06452886600997,2.218296219534484,807.3450386671063,1,7742,training
-D-1087,c.i. disperse yellow 42,"InChI=1S/C18H15N3O4S/c22-21(23)18-13-16(26(24,25)20-15-9-5-2-6-10-15)11-12-17(18)19-14-7-3-1-4-8-14/h1-13,19-20H",BBFRYSKTTHYWQZ-UHFFFAOYSA-N,[O-][N+](=O)c1cc(ccc1Nc2ccccc2)[S](=O)(=O)Nc3ccccc3,-6.269,1.72944839315,2,G2,369.4020000000001,4.1392000000000015,100.0716,26.0,5.0,2.0,8.0,6.0,132.0,3.0,0.0,0.0,3.0,101.34,150.05906751375596,1.941216733384219,1022.816560093066,1,7742,training
-D-1088,azo dye n9,"InChI=1S/C17H16ClN5O3/c18-16-12-15(23(25)26)6-7-17(16)21-20-13-2-4-14(5-3-13)22(10-11-24)9-1-8-19/h2-7,12,24H,1,9-11H2",UHWBGWWOTKVSDD-UHFFFAOYSA-N,OCCN(CCC#N)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+]([O-])=O,-6.13,0.0,1,G1,373.8000000000001,4.375980000000003,98.25320000000004,26.0,7.0,1.0,9.0,8.0,134.0,2.0,0.0,0.0,2.0,115.12,154.66287479528273,2.1182055651664946,833.2822582747103,1,7742,training
-D-1216,"2,6-dihydroxynaphthalene","InChI=1S/C10H8O2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-6,11-12H",MNZMMCVIXORAQL-UHFFFAOYSA-N,Oc1ccc2cc(O)ccc2c1,-2.205,0.0,1,G1,160.172,2.2510000000000003,47.27760000000003,12.0,2.0,2.0,2.0,0.0,60.0,2.0,0.0,0.0,2.0,40.46,69.7015351556242,2.786653081405114,379.8581352532283,1,7742,training
-D-1331,scopolamine,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15?,16?/m1/s1",STECJAGHUSJQJN-MKXJHAPZSA-N,CN1[C@@H]2CC(C[C@H]1C3OC23)OC(=O)[C@H](CO)c4ccccc4,-0.504,0.2426792820022855,3,G5,303.358,0.9180999999999993,79.38280000000005,22.0,5.0,1.0,5.0,4.0,118.0,1.0,3.0,3.0,4.0,62.3,129.37095289872892,1.4200028178766764,545.037182254803,1,7742,training
-D-1339,"tryptophan, 5-hydroxy-","InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)",LDCYZAJDBXYCGN-UHFFFAOYSA-N,NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O,-1.3430000000000002,0.0,1,G1,220.228,0.8279000000000003,59.278700000000015,16.0,3.0,4.0,5.0,3.0,84.0,2.0,0.0,0.0,2.0,99.34,91.5069347168848,2.37483996145298,533.0092387418979,1,7742,training
-D-1341,"propanal, 2,3-dihydroxy-, ()-","InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2",MNQZXJOMYWMBOU-UHFFFAOYSA-N,OCC(O)C=O,-0.489,0.0,1,G1,90.078,-1.4615,19.1566,6.0,3.0,2.0,3.0,2.0,36.0,0.0,0.0,0.0,0.0,57.53,35.21912486105856,2.964900494759057,43.30296890880646,1,7742,training
-D-1355,ethyl methanesulfonate,"InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3",PLUBXMRUUVWRLT-UHFFFAOYSA-N,CCO[S](C)(=O)=O,0.402,0.0,1,G1,124.161,-0.0175,26.46979999999999,7.0,3.0,0.0,4.0,2.0,44.0,0.0,0.0,0.0,0.0,43.370000000000005,43.41708274397426,3.602196822415083,123.11544605258784,1,7742,training
-D-1359,"butanedioic acid, mercapto-","InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",NJRXVEJTAYWCQJ-UHFFFAOYSA-N,OC(=O)CC(S)C(O)=O,0.522,0.0,1,G1,150.155,-0.1558999999999999,32.66259999999999,9.0,3.0,3.0,5.0,3.0,52.0,0.0,0.0,0.0,0.0,74.6,56.900655738900646,3.632432151939845,132.52932501298082,1,7742,training
-D-1360,"1-propanone, 1-(4-hydroxyphenyl)-","InChI=1S/C9H11NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",FSWXOANXOQPCFF-UHFFFAOYSA-N,CCC(=O)c1ccc(N)cc1,-2.627,0.0065000000000001,2,G3,149.193,1.8615,45.47590000000002,11.0,2.0,1.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,43.09,66.02764225974326,2.8953480359887567,250.77017257091032,1,7742,training
-D-1378,"ethane, chloropentafluoro-","InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8",RFCAUADVODFSLZ-UHFFFAOYSA-N,FC(F)(F)C(F)(F)Cl,-3.411,0.0071999999999998,2,G3,154.46500000000003,2.3803,16.855,8.0,0.0,0.0,6.0,0.0,50.0,0.0,0.0,0.0,0.0,0.0,46.23513638373901,4.020391543176799,65.40990953421706,1,7742,training
-D-1379,perfluoropropane,"InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11",QYSGYZVSCZSLHT-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)F,-4.518,0.0,1,G1,188.017,2.7463,17.057000000000002,11.0,0.0,0.0,8.0,0.0,68.0,0.0,0.0,0.0,0.0,0.0,54.79341848003265,4.748408577925169,120.39661034611616,1,7742,training
-D-1387,quinic acid,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)",AAWZDTNXLSGCEK-UHFFFAOYSA-N,OC1CC(O)(CC(O)C1O)C(O)=O,0.179,0.0,1,G1,192.167,-2.3214,39.84,13.0,5.0,5.0,6.0,1.0,76.0,0.0,1.0,1.0,1.0,118.22,74.05576342170377,2.7866006884073427,203.02830685572664,1,7742,training
-D-1392,"propane, 1-bromo-2-methyl-","InChI=1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3",HLVFKOKELQSXIQ-UHFFFAOYSA-N,CC(C)CBr,-2.432,0.0,1,G1,137.01999999999998,2.0373,28.631999999999987,5.0,0.0,0.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,41.70162497666073,2.5395388613593903,17.609640474436812,1,7742,training
-D-1393,2-methylbutane,"InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",QWTDNUCVQCZILF-UHFFFAOYSA-N,CCC(C)C,-3.1630000000000003,0.0079072290499999,2,G3,72.151,2.0524,25.12899999999999,5.0,0.0,0.0,0.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,34.19901948541598,2.5395388613593908,14.0,1,7742,training
-D-1401,2-nitropropane,"InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3",FGLBSLMDCBOPQK-UHFFFAOYSA-N,CC(C)[N+]([O-])=O,-0.615,0.0522,2,G3,89.094,0.6715,22.130399999999995,6.0,2.0,0.0,3.0,1.0,36.0,0.0,0.0,0.0,0.0,43.14,36.12211097912257,3.2575861612334887,59.813537528125096,1,7742,training
-D-1403,2-p-sulfanilylanilinoethanol,"InChI=1S/C14H16N2O3S/c15-11-1-5-13(6-2-11)20(18,19)14-7-3-12(4-8-14)16-9-10-17/h1-8,16-17H,9-10,15H2",LLBKEUTWJFQRJU-UHFFFAOYSA-N,Nc1ccc(cc1)[S](=O)(=O)c2ccc(NCCO)cc2,-2.597,0.0,1,G1,292.36,1.5058,78.32370000000002,20.0,5.0,3.0,6.0,5.0,106.0,2.0,0.0,0.0,2.0,92.42,117.5277665689576,2.27490503347506,664.5701333426623,1,7742,training
-D-1414,hexestrol,"InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3",PBBGSZCBWVPOOL-UHFFFAOYSA-N,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.353,0.0384999999999999,2,G3,270.372,4.785200000000005,82.27760000000004,20.0,2.0,2.0,2.0,5.0,106.0,2.0,0.0,0.0,2.0,40.46,120.2666175163327,2.3163196571785463,476.8496098708157,1,7742,training
-D-1415,dienestrol,"InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+",NFDFQCUYFHCNBW-SCGPFSFSSA-N,C/C=C(c1ccc(O)cc1)/C(=C/C)c2ccc(O)cc2,-4.948,0.0,1,G1,266.34,4.604600000000003,83.51560000000003,20.0,2.0,2.0,2.0,3.0,102.0,2.0,0.0,0.0,2.0,40.46,118.88741145196416,2.438615446571036,572.6233694045893,1,7742,training
-D-1418,3-nitrosalicyclic acid,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",WWWFHFGUOIQNJC-UHFFFAOYSA-N,OC(=O)c1cccc(c1O)[N+]([O-])=O,-2.149,0.0,1,G1,183.119,0.9986,41.72050000000001,13.0,4.0,2.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,100.67,72.19931056082916,3.3454419708109926,340.89569309988275,1,7742,training
-D-1420,"2-naphthalenamine, 1-(phenylazo)-","InChI=1S/C16H13N3/c17-15-11-10-12-6-4-5-9-14(12)16(15)19-18-13-7-2-1-3-8-13/h1-11H,17H2",KLCDQSGLLRINHY-UHFFFAOYSA-N,Nc1ccc2ccccc2c1N=Nc3ccccc3,-5.916,0.0,1,G1,247.301,4.837400000000002,78.97840000000002,19.0,3.0,1.0,3.0,2.0,92.0,3.0,0.0,0.0,3.0,50.74,110.95683039879802,2.0981399181131093,733.3250398040603,1,7742,training
-D-1421,homatropine,"InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3",ZTVIKZXZYLEVOL-UHFFFAOYSA-N,CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3,-1.44,0.0,1,G1,275.348,1.8884,75.08880000000005,20.0,4.0,1.0,4.0,3.0,108.0,1.0,2.0,2.0,3.0,49.77,118.89829670835464,1.5975120721745049,461.8701458124774,1,7742,training
-D-1431,"benzene, 2-chloro-1,3,5-trinitro-",InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,HJRJRUMKQCMYDL-UHFFFAOYSA-N,[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O,-2.669,0.0,1,G1,247.55,2.064600000000001,51.41519999999999,16.0,6.0,0.0,10.0,3.0,84.0,1.0,0.0,0.0,1.0,129.42000000000002,91.69359651387802,3.5727545380551327,466.0323945374248,1,7742,training
-D-1433,"1,2,4,5-benzenetetracarboxylic acid","InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",CYIDZMCFTVVTJO-UHFFFAOYSA-N,OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O,-1.259,0.0,1,G1,254.15,0.4794000000000001,54.27919999999999,18.0,4.0,4.0,8.0,4.0,94.0,1.0,0.0,0.0,1.0,149.2,98.71419498604254,3.7099095314521815,473.2355660235205,1,7742,training
-D-1445,piperine,"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",MXXWOMGUGJBKIW-YPCIICBESA-N,O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3,-3.853,0.0,1,G1,285.343,2.997200000000001,81.17000000000004,21.0,3.0,0.0,4.0,3.0,110.0,1.0,1.0,2.0,3.0,38.77,124.2033442356936,1.5596547149797817,571.3979945235308,1,7742,training
-D-1450,"1,2-dibromo-3-chloropropane","InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",WBEJYOJJBDISQU-UHFFFAOYSA-N,ClCC(Br)CBr,-2.374,0.0452000000000001,2,G3,236.334,2.3836000000000004,37.229000000000006,6.0,0.0,0.0,3.0,2.0,38.0,0.0,0.0,0.0,0.0,0.0,59.50749669478716,2.7541847860376616,27.97416845103709,1,7742,training
-D-1451,"1,3-dichloro-2-propanol","InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2",DEWLEGDTCGBNGU-UHFFFAOYSA-N,OC(CCl)CCl,-0.115,0.0,1,G1,128.986,0.8249,27.446799999999996,6.0,1.0,1.0,3.0,2.0,38.0,0.0,0.0,0.0,0.0,20.23,46.86990146258213,2.7541847860376616,27.97416845103709,1,7742,training
-D-1458,"benzene, (trichloromethyl)-","InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H",XEMRAKSQROQPBR-UHFFFAOYSA-N,ClC(Cl)(Cl)c1ccccc1,-3.567,0.0,1,G1,195.47600000000003,3.513300000000002,45.679000000000016,10.0,0.0,0.0,3.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,74.7061439145386,2.9660431785816628,199.84124603366345,1,7742,training
-D-1464,"1,2,3-propanetricarboxylic acid","InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",KQTIIICEAUMSDG-UHFFFAOYSA-N,OC(=O)CC(CC(O)=O)C(O)=O,0.275,0.0,1,G1,176.124,-0.3633999999999998,35.63139999999999,12.0,3.0,3.0,6.0,5.0,68.0,0.0,0.0,0.0,0.0,111.9,67.4312291565319,4.135982327213132,192.0838499786226,1,7742,training
-D-1473,"benzene, 1,1'- oxybis(methylene) bis-","InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2",MHDVGSVTJDSBDK-UHFFFAOYSA-N,C(OCc1ccccc1)c2ccccc2,-3.695,0.01358177235,2,G3,198.265,3.403400000000002,61.37700000000004,15.0,1.0,0.0,1.0,4.0,76.0,2.0,0.0,0.0,2.0,9.23,90.3319267838611,1.8095807579695853,341.0981589624613,1,7742,training
-D-1486,propyl butyrate,"InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3",HUAZGNHGCJGYNP-UHFFFAOYSA-N,CCCOC(=O)CCC,-1.905,0.07684761255599,3,G5,130.18699999999998,1.7397,36.158,9.0,2.0,0.0,2.0,4.0,54.0,0.0,0.0,0.0,0.0,26.3,56.20397104375984,3.0613168393721577,78.98533616859814,1,7742,training
-D-1502,2-methylpentane,"InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",AFABGHUZZDYHJO-UHFFFAOYSA-N,CCCC(C)C,-3.74,0.0246499999999998,2,G3,86.178,2.442500000000001,29.74599999999998,6.0,0.0,0.0,0.0,2.0,38.0,0.0,0.0,0.0,0.0,0.0,40.563961599812586,2.6272148478988635,21.219280948873624,1,7742,training
-D-1513,"4-heptanol, 2,6-dimethyl-","InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3",HXQPUEQDBSPXTE-UHFFFAOYSA-N,CC(C)CC(O)CC(C)C,-2.1590000000000003,0.1758999999999999,2,G3,144.25799999999995,2.4395000000000007,44.916800000000016,10.0,1.0,1.0,1.0,4.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519842,3.337430348629276,66.79745154591336,1,7742,training
-D-1519,"thiourea, 2-propenyl-","InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)",HTKFORQRBXIQHD-UHFFFAOYSA-N,NC(=S)NCC=C,-0.294,0.0,1,G1,116.189,0.0056,34.9851,7.0,1.0,2.0,3.0,2.0,40.0,0.0,0.0,0.0,0.0,38.05,48.39300746666075,2.9670528832697767,79.75898006442378,1,7742,training
-D-1540,"1,2-ethanediamine, n,n'-bis(2-aminoethyl)-","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",VILCJCGEZXAXTO-UHFFFAOYSA-N,NCCNCCNCCN,0.835,0.3393,2,G3,146.238,-1.916999999999998,43.84820000000001,10.0,4.0,4.0,4.0,7.0,62.0,0.0,0.0,0.0,0.0,76.1,62.343467361054095,2.6476048489438337,49.70950594454669,1,7742,training
-D-1542,"1,2-ethanediamine, n-(2-aminoethyl)-n'- 2-","InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",FAGUFWYHJQFNRV-UHFFFAOYSA-N,NCCNCCNCCNCCN,0.723,0.40755,2,G3,189.307,-2.327399999999997,56.71790000000002,13.0,5.0,5.0,5.0,10.0,80.0,0.0,0.0,0.0,0.0,88.13,80.62321377345536,2.758149818433293,78.60357147141794,1,7742,training
-D-1545,sulfonal,"InChI=1S/C7H16O4S2/c1-5-12(8,9)7(3,4)13(10,11)6-2/h5-6H2,1-4H3",CESKLHVYGRFMFP-UHFFFAOYSA-N,CC[S](=O)(=O)C(C)(C)[S](=O)(=O)CC,-1.927,0.0,1,G1,228.335,0.5919000000000003,53.000600000000034,13.0,4.0,0.0,6.0,4.0,80.0,0.0,0.0,0.0,0.0,68.28,80.17970047778236,5.489317101196206,325.29672290314346,1,7742,training
-D-1552,"benzene, 1-methoxy-2,4-dinitro-","InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3",CVYZVNVPQRKDLW-UHFFFAOYSA-N,COc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,-3.107,0.0,1,G1,198.134,1.5116,46.302800000000005,14.0,5.0,0.0,7.0,3.0,74.0,1.0,0.0,0.0,1.0,95.51,78.21584190840005,3.274414445393388,389.6665861464256,1,7742,training
-D-1573,"2-bromo-1,1,1,2-tetrafluoroethane","InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H",RZXZIZDRFQFCTA-UHFFFAOYSA-N,FC(Br)C(F)(F)F,-1.901,0.0,1,G1,180.926,2.2391999999999994,19.878,7.0,0.0,0.0,5.0,0.0,44.0,0.0,0.0,0.0,0.0,0.0,45.63388235957245,3.541196965079901,55.20035947603792,1,7742,training
-D-1575,"1,3-propanediol, 2-(hydroxymethyl)-2-nitro-","InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2",OLQJQHSAWMFDJE-UHFFFAOYSA-N,OCC(CO)(CO)[N+]([O-])=O,0.821,0.17105,2,G3,151.118,-2.0211999999999994,30.982799999999997,10.0,5.0,3.0,6.0,4.0,60.0,0.0,0.0,0.0,0.0,103.82999999999998,56.86975435010721,4.305619426082996,112.55169583620196,1,7742,training
-D-1625,"1,2-difluorobenzene",InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H,GOYDNIKZWGIXJT-UHFFFAOYSA-N,Fc1ccccc1F,-2.0,0.4998,2,G3,114.094,1.9648,26.358,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,45.76247392534943,3.134861511345448,162.63833891467198,1,7742,training
-D-1660,"2-butenedioic acid, 2-methyl-, (e)-","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",HNEGQIOMVPPMNR-NSCUHMNNSA-N,C\C(=C/C(O)=O)C(O)=O,-0.6940000000000001,0.0,1,G1,130.099,0.1018999999999999,29.02859999999999,9.0,2.0,2.0,4.0,2.0,50.0,0.0,0.0,0.0,0.0,74.6,51.42092815771127,4.169214533734282,167.79680833403847,1,7742,training
-D-1666,methanedisulfonic acid,"InChI=1S/CH4O6S2/c2-8(3,4)1-9(5,6)7/h1H2,(H,2,3,4)(H,5,6,7)",OPUAWDUYWRUIIL-UHFFFAOYSA-N,O[S](=O)(=O)C[S](O)(=O)=O,0.754,0.2009216320415057,3,G5,176.171,-1.2804999999999995,27.9642,9.0,4.0,2.0,8.0,2.0,56.0,0.0,0.0,0.0,0.0,108.73999999999998,51.9965230479108,4.4582270815509055,236.17972125264012,1,7742,training
-D-1673,tert-butyl chloride,"InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3",NBRKLOOSMBRFMH-UHFFFAOYSA-N,CC(C)(C)Cl,-1.507,0.0,1,G1,92.569,2.0237,25.605999999999987,5.0,0.0,0.0,1.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,38.13734359790105,3.0237157840738176,19.11941547876375,1,7742,training
-D-1675,chlorobenzilate,"InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3",RAPBNVDSDCTNRC-UHFFFAOYSA-N,CCOC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-4.512,0.0568999999999997,2,G3,325.19100000000003,3.7924000000000015,82.53580000000002,21.0,3.0,1.0,5.0,4.0,110.0,2.0,0.0,0.0,2.0,46.53,132.6240993186574,2.554539374643344,575.475277933952,1,7742,training
-D-1678,"propane, 1-chloro-2-methyl-","InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3",QTBFPMKWQKYFLR-UHFFFAOYSA-N,CC(C)CCl,-2.0,0.0,1,G1,92.569,1.8812,25.55799999999999,5.0,0.0,0.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,0.0,38.13734359790104,2.5395388613593903,17.609640474436812,1,7742,training
-D-1687,"2,4,6,3'4'-penta-hydroxy-benzophenol","InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H",XNWPXDGRBWJIES-UHFFFAOYSA-N,Oc1cc(O)c(c(O)c1)C(=O)c2ccc(O)c(O)c2,-1.72,0.0,1,G1,262.217,1.4455999999999998,64.64050000000003,19.0,6.0,5.0,6.0,2.0,98.0,2.0,0.0,0.0,2.0,118.22,106.98613030098144,2.528400685932389,639.1732847991934,1,7742,training
-D-1691,(+)-perseitol,"InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7?/m1/s1",OXQKEKGBFMQTML-RYRJNEICSA-N,OC[C@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO,-0.517,0.0,1,G1,212.198,-4.224499999999998,44.20560000000002,14.0,7.0,7.0,7.0,6.0,86.0,0.0,0.0,0.0,0.0,141.61,80.48853997958128,4.221713709086299,136.97373660251156,1,7742,training
-D-1697,picein,"InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",GOZCEKPKECLKNO-RKQHYHRCSA-N,CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,-1.1740000000000002,0.0,1,G1,298.291,-0.9321000000000006,70.84170000000003,21.0,7.0,4.0,7.0,4.0,116.0,1.0,1.0,1.0,2.0,116.45000000000002,120.91065644898218,2.084631452937899,484.60081956771336,1,7742,training
-D-1704,glybuthiazole,"InChI=1S/C12H16N4O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,13H2,1-3H3,(H,15,16)",DVQVBLBKEXITIK-UHFFFAOYSA-N,CC(C)(C)c1sc(N[S](=O)(=O)c2ccc(N)cc2)nn1,-3.74,0.0,1,G1,312.42,2.2186000000000003,80.27190000000002,20.0,6.0,2.0,8.0,3.0,108.0,2.0,0.0,0.0,2.0,97.97,121.64690735689253,2.2454848870473523,699.8037074429856,1,7742,training
-D-1707,3-ethylpyridine,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",MFEIKQPHQINPRI-UHFFFAOYSA-N,CCc1cccnc1,0.5379999999999999,0.0,1,G1,107.15599999999998,1.644,33.614999999999995,8.0,1.0,0.0,1.0,1.0,42.0,1.0,0.0,0.0,1.0,12.89,49.38093532923669,2.8320858350070908,145.73281445033504,1,7742,training
-D-1708,tropacocaine,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",XQJMXPAEFMWDOZ-UHFFFAOYSA-N,CN1C2CCC1CC(C2)OC(=O)c3ccccc3,-2.369,0.1048500000000001,2,G3,245.322,2.4686000000000003,69.45250000000004,18.0,3.0,0.0,3.0,2.0,96.0,1.0,2.0,2.0,3.0,29.54,107.73912084176204,1.629075096497469,417.37955886516,1,7742,training
-D-1711,isobutyl urethane,"InChI=1S/C7H15NO2/c1-4-10-7(9)8-5-6(2)3/h6H,4-5H2,1-3H3,(H,8,9)",XHQBGKPHDZWOHT-UHFFFAOYSA-N,CCOC(=O)NCC(C)C,-0.768,0.0,1,G1,145.20199999999997,1.3885,39.8627,10.0,2.0,1.0,3.0,3.0,60.0,0.0,0.0,0.0,0.0,38.33,61.75383322736787,3.21702316769915,101.7792291661388,1,7742,training
-D-1712,"butanoic acid, pentyl ester","InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3",CFNJLPHOBMVMNS-UHFFFAOYSA-N,CCCCCOC(=O)CCC,-2.467,0.4770999999999998,2,G3,158.24099999999996,2.5199000000000007,45.39200000000002,11.0,2.0,0.0,2.0,6.0,66.0,0.0,0.0,0.0,0.0,26.3,68.93385527255305,3.040425665876032,99.73585546369786,1,7742,training
-D-1720,"glycine, n-acetyl-","InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",OKJIRPAQVSHGFK-UHFFFAOYSA-N,CC(=O)NCC(O)=O,-0.649,0.0404999999999999,2,G3,117.10399999999998,-0.7929000000000002,26.31949999999999,8.0,2.0,2.0,4.0,2.0,46.0,0.0,0.0,0.0,0.0,66.4,46.50121750691096,3.1818458670936187,95.85105031544944,1,7742,training
-D-1748,"1,2,3-benzenetricarboxylic acid","InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",UJMDYLWCYJJYMO-UHFFFAOYSA-N,OC(=O)c1cccc(C(O)=O)c1C(O)=O,-0.8370000000000001,0.0,1,G1,210.141,0.7811999999999999,47.3199,15.0,3.0,3.0,6.0,3.0,78.0,1.0,0.0,0.0,1.0,111.9,83.39349701940613,3.55594512931231,415.6658332869801,1,7742,training
-D-1756,propyliodone,"InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3",ROSXARVHJNYYDO-UHFFFAOYSA-N,CCCOC(=O)CN1C=C(I)C(=O)C(=C1)I,-3.504,0.0,1,G1,447.0100000000001,2.0107,77.38600000000002,16.0,4.0,0.0,6.0,4.0,88.0,1.0,0.0,0.0,1.0,48.3,120.64599883070352,2.7483931858760178,415.9305493136352,1,7742,training
-D-1761,"benzene, 1-bromo-4-iodo-",InChI=1S/C6H4BrI/c7-5-1-3-6(8)4-2-5/h1-4H,UCCUXODGPMAHRL-UHFFFAOYSA-N,Brc1ccc(I)cc1,-4.452,0.0540500000000001,2,G3,282.90599999999995,3.053700000000001,46.85900000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,70.56078884618196,3.0324555320336755,147.38833891467198,1,7742,training
-D-1774,"2,3-dimethyl-2-butanol","InChI=1S/C6H14O/c1-5(2)6(3,4)7/h5,7H,1-4H3",IKECULIHBUCAKR-UHFFFAOYSA-N,CC(C)C(C)(C)O,-0.411,0.0201,2,G3,102.17699999999998,1.4133,31.135799999999985,7.0,1.0,1.0,1.0,1.0,44.0,0.0,0.0,0.0,0.0,20.23,45.358195352008586,3.541196965079901,49.69058447171098,1,7742,training
-D-1775,"2,3,3-trimethyl-2-butanol","InChI=1S/C7H16O/c1-6(2,3)7(4,5)8/h8H,1-5H3",OKXVARYIKDXAEO-UHFFFAOYSA-N,CC(C)(C)C(C)(C)O,-0.723,0.0,1,G1,116.20399999999998,1.8034,35.75279999999999,8.0,1.0,1.0,1.0,0.0,50.0,0.0,0.0,0.0,0.0,20.23,51.7231374664052,4.020391543176799,59.36806555425064,1,7742,training
-D-1778,"propanedioic acid, 2,2-dimethyl-","InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",OREAFAJWWJHCOT-UHFFFAOYSA-N,CC(C)(C(O)=O)C(O)=O,-0.1669999999999999,0.0,1,G1,132.11499999999998,0.1818,29.05259999999999,9.0,2.0,2.0,4.0,2.0,52.0,0.0,0.0,0.0,0.0,74.6,52.11053118989553,4.381728683302121,131.03698459046723,1,7742,training
-D-1780,"butanedioic acid, 2,2-dimethyl-","InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",GOHPTLYPQCTZSE-UHFFFAOYSA-N,CC(C)(CC(O)=O)C(O)=O,-0.32,0.0,1,G1,146.142,0.5719,33.66959999999999,10.0,2.0,2.0,4.0,3.0,58.0,0.0,0.0,0.0,0.0,74.6,58.47547330429214,4.127512487055626,159.13075145540293,1,7742,training
-D-1782,3-methyl-3-hexanol,"InChI=1S/C7H16O/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3",KYWJZCSJMOILIZ-UHFFFAOYSA-N,CCCC(C)(O)CC,-1.001,0.0056499999999999,2,G3,116.20399999999998,1.9475,35.822799999999994,8.0,1.0,1.0,1.0,3.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,3.373381552563661,57.4071655715584,1,7742,training
-D-1788,"2,4,6-trinitroanisole","InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3",FMXDVBRYDYFVGS-UHFFFAOYSA-N,COc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-3.085,0.0,1,G1,243.131,1.4198000000000002,52.95719999999999,17.0,7.0,0.0,10.0,4.0,90.0,1.0,0.0,0.0,1.0,138.65,92.86881763089984,3.625430618211917,477.18394073503225,1,7742,training
-D-1791,4-hydroxyquinoline,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",PMZDQRJGMBOQBF-UHFFFAOYSA-N,O=C1C=CNc2ccccc12,-1.481,0.0574999999999999,2,G3,145.16099999999997,1.5281,44.56870000000002,11.0,1.0,1.0,2.0,0.0,54.0,2.0,0.0,0.0,2.0,32.86,63.49423773222244,3.0307899009392414,425.2608208761056,1,7742,training
-D-1793,n-benzoylbenzamide,"InChI=1S/C14H11NO2/c16-13(11-7-3-1-4-8-11)15-14(17)12-9-5-2-6-10-12/h1-10H,(H,15,16,17)",ZHDORMMHAKXTPT-UHFFFAOYSA-N,O=C(NC(=O)c1ccccc1)c2ccccc2,-2.273,0.0,1,G1,225.247,2.2568,64.68070000000003,17.0,2.0,1.0,3.0,2.0,84.0,2.0,0.0,0.0,2.0,46.17,99.0912879380498,2.079926562733872,470.933177853866,1,7742,training
-D-1795,"benzene, 1,2-diiodo-",InChI=1S/C6H4I2/c7-5-3-1-2-4-6(5)8/h1-4H,BBOLNFYSRZVALD-UHFFFAOYSA-N,Ic1ccccc1I,-4.217,0.0114499999999999,2,G3,329.906,2.8958000000000004,51.87600000000002,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,75.95507936158424,3.134861511345448,162.63833891467198,1,7742,training
-D-1807,5-nonanol,"InChI=1S/C9H20O/c1-3-5-7-9(10)8-6-4-2/h9-10H,3-8H2,1-2H3",FCBBRODPXVPZAH-UHFFFAOYSA-N,CCCCC(O)CCCC,-2.49,0.0,1,G1,144.25799999999998,2.7277000000000013,45.05680000000002,10.0,1.0,1.0,1.0,6.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519843,2.998419094375296,53.748605961854445,1,7742,training
-D-1816,"pentane, 2-chloro-","InChI=1S/C5H11Cl/c1-3-4-5(2)6/h5H,3-4H2,1-2H3",NFRKUDYZEVQXTE-UHFFFAOYSA-N,CCCC(C)Cl,-2.63,0.1348499999999999,2,G3,106.596,2.4138,30.222999999999985,6.0,0.0,0.0,1.0,2.0,38.0,0.0,0.0,0.0,0.0,0.0,44.50228571229765,2.6272148478988635,25.11941547876375,1,7742,training
-D-1821,"benzene, 1,3-diiodo-",InChI=1S/C6H4I2/c7-5-2-1-3-6(8)4-5/h1-4H,SFPQFQUXAJOWNF-UHFFFAOYSA-N,Ic1cccc(I)c1,-4.518,0.0260000000000002,2,G3,329.906,2.8958000000000004,51.87600000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,75.95507936158424,3.077660437970554,166.38833891467198,1,7742,training
-D-1834,2-nonanol,"InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3",NGDNVOAEIVQRFH-UHFFFAOYSA-N,CCCCCCCC(C)O,-2.744,0.0,1,G1,144.258,2.727700000000002,45.05680000000002,10.0,1.0,1.0,1.0,6.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519842,2.7731888559274704,59.74860596185444,1,7742,training
-D-1837,"2,3,4-pyridinetricarboxylic acid","InChI=1S/C8H5NO6/c10-6(11)3-1-2-9-5(8(14)15)4(3)7(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15)",VOTYOVOSRFKUSM-UHFFFAOYSA-N,OC(=O)c1ccnc(C(O)=O)c1C(O)=O,-1.245,0.0,1,G1,211.129,0.1762,45.11489999999999,15.0,4.0,3.0,7.0,3.0,78.0,1.0,0.0,0.0,1.0,124.79000000000002,82.61314500035265,3.55594512931231,420.1951582999609,1,7742,training
-D-1848,"benzene, 1-bromo-2-chloro-",InChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H,QBELEDRHMPMKHP-UHFFFAOYSA-N,Clc1ccccc1Br,-3.2030000000000003,0.2044227645509829,3,G5,191.455,3.1025,39.152000000000015,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,61.60221695202,3.134861511345448,164.63833891467198,1,7742,training
-D-1856,bromosuccinic acid,"InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)",QQWGVQWAEANRTK-UHFFFAOYSA-N,OC(=O)CC(Br)C(O)=O,-0.215,0.0,1,G1,196.984,0.3092,32.60359999999999,9.0,2.0,2.0,5.0,3.0,52.0,0.0,0.0,0.0,0.0,74.6,59.61313668114028,3.632432151939845,132.52932501298082,1,7742,training
-D-1859,"benzenamine, 2,4-dinitro-n-phenyl-","InChI=1S/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H",RHTVQEPJVKUMPI-UHFFFAOYSA-N,[O-][N+](=O)c1ccc(Nc2ccccc2)c(c1)[N+]([O-])=O,-3.834,0.0,1,G1,259.221,3.2466000000000017,69.47550000000001,19.0,5.0,1.0,7.0,4.0,96.0,2.0,0.0,0.0,2.0,98.31,107.34431095416863,2.3991450084316583,628.1265516966855,1,7742,training
-D-1860,"benzenesulfonamide, 4-amino-n-(6-ethoxy-3-pyrid-","InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)",FFJIWWBSBCOKLS-UHFFFAOYSA-N,CCOc1ccc(N[S](=O)(=O)c2ccc(N)cc2)nn1,-2.427,0.0,1,G1,294.336,1.2582999999999998,74.86390000000002,20.0,6.0,2.0,8.0,5.0,106.0,2.0,0.0,0.0,2.0,107.2,116.39020508719469,2.171559068988452,668.8535522428149,1,7742,training
-D-1894,2-isopropyl naphthalene,"InChI=1S/C13H14/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-10H,1-2H3",TVYVQNHYIHAJTD-UHFFFAOYSA-N,CC(C)c1ccc2ccccc2c1,-5.297999999999999,0.0,1,G1,170.25499999999997,3.963200000000003,58.03700000000004,13.0,0.0,0.0,0.0,1.0,66.0,2.0,0.0,0.0,2.0,0.0,79.20789399442198,2.61987386972831,413.0627536956115,1,7742,training
-D-1910,"1,6-heptadiyne","InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2",RSPZSDWVQWRAEF-UHFFFAOYSA-N,C#CCCCC#C,-1.747,0.0,1,G1,92.141,1.4231,31.51699999999999,7.0,0.0,0.0,0.0,2.0,36.0,0.0,0.0,0.0,0.0,0.0,44.92735449792773,2.7683855790457867,84.18716785960169,1,7742,training
-D-1912,7-methyl-1-octanol,"InChI=1S/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3",QDTDKYHPHANITQ-UHFFFAOYSA-N,CC(C)CCCCCCO,-2.487,1.2583234632964804,4,G4,144.258,2.5852000000000017,45.008800000000015,10.0,1.0,1.0,1.0,6.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519843,2.7731888559274704,59.74860596185444,1,7742,training
-D-1913,chlorflurecol,"InChI=1S/C14H9ClO3/c15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8/h1-7,18H,(H,16,17)",SVOAUHHKPGKPQK-UHFFFAOYSA-N,OC(=O)C1(O)c2ccccc2c3ccc(Cl)cc13,-4.1610000000000005,0.0444286944315144,3,G5,260.676,2.640900000000001,67.52260000000003,18.0,2.0,2.0,4.0,1.0,90.0,2.0,0.0,1.0,3.0,57.53,108.26580623214244,2.424052661218044,665.8387220032452,1,7742,training
-D-1920,4'-((6-hydroxy-m-tolyl)azo)acetanilide,"InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,17H,1-2H3,(H,16,19)/b18-14+",ZGLBGXHBFHCOAF-NBVRZTHBSA-N,CC(=O)Nc1ccc(N\N=C\2C=C(C)C=CC2=O)cc1,-5.358,0.0,1,G1,269.304,2.498100000000001,79.70740000000002,20.0,4.0,2.0,5.0,3.0,102.0,1.0,0.0,1.0,2.0,70.56,116.6190720045674,2.0542767516970395,625.0236406185542,1,7742,training
-D-1930,1-nonyne,"InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3",OSSQSXOTMIGBCF-UHFFFAOYSA-N,CCCCCCCC#C,-4.093999999999999,0.0732500000000002,2,G3,124.227,2.980100000000002,42.20900000000001,9.0,0.0,0.0,0.0,5.0,52.0,0.0,0.0,0.0,0.0,0.0,58.658013334861685,2.68805533088827,76.52932501298082,1,7742,training
-D-1964,4-nonanol,"InChI=1S/C9H20O/c1-3-5-6-8-9(10)7-4-2/h9-10H,3-8H2,1-2H3",IXUOEGRSQCCEHB-UHFFFAOYSA-N,CCCCCC(O)CCC,-2.591,0.0,1,G1,144.25799999999998,2.7277000000000013,45.05680000000002,10.0,1.0,1.0,1.0,6.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519842,2.968015041036938,61.74860596185444,1,7742,training
-D-1966,3-chlorocrotonic acid,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2+",XBOTUWGQYMHUFO-NSCUHMNNSA-N,C\C(Cl)=C/C(O)=O,-0.605,0.0725,2,G3,120.53499999999998,1.2136,27.245799999999992,7.0,1.0,1.0,3.0,1.0,40.0,0.0,0.0,0.0,0.0,37.3,46.40349641795657,3.679228031962392,102.25742227201611,1,7742,training
-D-1980,tetramethrin,"InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m1/s1",CXBMCYHAMVGWJQ-CABCVRRESA-N,CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,-4.8580000000000005,0.1999499999999998,2,G3,331.4120000000001,2.964900000000002,88.49800000000005,24.0,4.0,0.0,5.0,4.0,130.0,0.0,1.0,3.0,3.0,63.68,142.2694547618539,1.61158435496958,638.8542726966778,1,7742,training
-D-1986,"dl-2,3-dimethylsuccinic acid","InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,4+",KLZYRCVPDWTZLH-ZXZARUISSA-L,C[C@H]([C@H](C)C([O-])=O)C([O-])=O,-0.688,0.0,1,G1,144.12599999999998,-2.241599999999999,28.341999999999988,10.0,4.0,0.0,4.0,3.0,58.0,0.0,0.0,0.0,0.0,80.25999999999999,58.47547330429214,4.069511908932011,133.82680599646994,1,7742,training
-D-1990,phenmedipham,"InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)",IDOWTHOLJBTAFI-UHFFFAOYSA-N,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,-4.779,0.0132500000000002,2,G3,300.314,3.784220000000002,83.29540000000003,22.0,4.0,2.0,6.0,3.0,114.0,2.0,0.0,0.0,2.0,76.66,127.59812480946482,1.9910569204245536,685.3509531428246,1,7742,training
-D-1995,"2,2-diethyl-1-pentanol","InChI=1S/C9H20O/c1-4-7-9(5-2,6-3)8-10/h10H,4-8H2,1-3H3",PHSORZZLPKIHMG-UHFFFAOYSA-N,CCCC(CC)(CC)CO,-2.419,0.0,1,G1,144.258,2.5852000000000017,45.008800000000015,10.0,1.0,1.0,1.0,5.0,62.0,0.0,0.0,0.0,0.0,20.23,64.45302169519842,3.874774963120476,66.53278903942294,1,7742,training
-D-2004,".alpha.-d-glucofuranose,","InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2?,3-,4+,5+,6?,7+/m0/s1",OJYGBLRPYBAHRT-OPKHMCHVSA-N,OCC(O)[C@H]1OC2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl,-1.843,0.0,1,G1,309.529,-0.4628999999999993,57.796400000000034,17.0,6.0,3.0,9.0,2.0,100.0,0.0,2.0,2.0,2.0,88.38000000000001,111.91531914730102,2.0121307465624216,284.92430642566427,1,7742,training
-D-2011,bromopropylate,"InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3",FOANIXZHAMJWOI-UHFFFAOYSA-N,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2,-4.933,0.8492999999999999,2,G2,428.12000000000006,4.3991000000000025,92.51080000000002,22.0,3.0,1.0,5.0,4.0,116.0,2.0,0.0,0.0,2.0,46.53,146.1176041905734,2.547618683970087,603.1091973394051,1,7742,training
-D-2025,butachlor,"InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3",HKPHPIREJKHECO-UHFFFAOYSA-N,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,-4.1930000000000005,0.0304000000000002,2,G3,311.85300000000007,4.157400000000004,89.13100000000006,21.0,2.0,0.0,4.0,9.0,118.0,1.0,0.0,0.0,1.0,29.54,132.78393360449536,3.0405929299275014,426.1662903460974,1,7742,training
-D-2028,ethyrimol,"InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)",BBXXLROWFHWFQY-UHFFFAOYSA-N,CCCCC1=C(C)NC(=NC1=O)NCC,-3.02,0.0649999999999999,2,G3,209.293,1.85272,62.370400000000025,15.0,3.0,2.0,4.0,5.0,84.0,1.0,0.0,0.0,1.0,57.78,90.13667816581804,2.9373311083141997,370.5860503155157,1,7742,training
-D-2035,secbumeton,"InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)",ZJMZZNVGNSWOOM-UHFFFAOYSA-N,CCNc1nc(NC(C)CC)nc(OC)n1,-2.575,0.0073,2,G3,225.296,1.5223999999999998,63.918400000000034,16.0,6.0,2.0,6.0,6.0,90.0,1.0,0.0,0.0,1.0,71.96000000000001,95.8582114598357,2.852731013715871,330.9854695248083,1,7742,training
-D-2037,"1,2-dichloropropene","InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3",PPKPKFIWDXDAGC-UHFFFAOYSA-N,CC(Cl)=CCl,-1.614,0.0,1,G1,110.971,2.3253000000000004,25.462999999999997,5.0,0.0,0.0,2.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,41.386064678201855,3.1431973062780685,42.85475297227335,1,7742,training
-D-2039,3-chlorophthalic acid,"InChI=1S/C8H5ClO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",BKFXSOCDAQACQM-UHFFFAOYSA-N,OC(=O)c1cccc(Cl)c1C(O)=O,-0.976,0.0,1,G1,200.577,1.7364000000000002,45.3706,13.0,2.0,2.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,74.6,78.37606527965143,3.427344204506423,372.4068180287228,1,7742,training
-D-2051,tebuthiuron,"InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)",HBPDKDSFLXWOAE-UHFFFAOYSA-N,CNC(=O)N(C)c1sc(nn1)C(C)(C)C,-1.997,0.0181999999999999,2,G3,228.321,1.6112,61.46770000000003,15.0,4.0,1.0,6.0,1.0,84.0,1.0,0.0,0.0,1.0,58.120000000000005,93.50532867483764,2.894631590511528,355.23947195293493,1,7742,training
-D-2066,dimethyl carbate,"InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6?,7?,8-,9+",VGQLNJWOULYVFV-WZENYGAOSA-N,COC(=O)[C@@H]1C2CC(C=C2)[C@@H]1C(=O)OC,-1.202,0.0,1,G1,210.229,0.7706999999999999,51.74900000000002,15.0,4.0,0.0,4.0,2.0,82.0,0.0,1.0,2.0,2.0,52.60000000000001,88.23754149165421,2.2395594879594616,290.5496111291175,1,7742,training
-D-2069,hydroprene,"InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+",FYQGBXGJFWXIPP-UEVLXMDPSA-N,CCOC(=O)\C=C(C)\C=C\CC(C)CCCC(C)C,-5.693,0.2841999999999998,2,G3,266.42499999999995,4.904500000000005,82.00000000000006,19.0,2.0,0.0,2.0,9.0,110.0,0.0,0.0,0.0,0.0,26.3,118.4741861233574,3.9017092211713953,300.38392569815863,1,7742,training
-D-2087,"d-alaninic acid,","InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3/t13-/m0/s1",IKVXBIIHQGXQRQ-ZDUSSCGKSA-N,CC(C)OC(=O)[C@H](C)N(C(=O)c1ccccc1)c2ccc(F)c(Cl)c2,-4.561,0.0396499999999999,2,G3,363.816,4.466000000000005,95.35150000000004,25.0,3.0,0.0,6.0,5.0,132.0,2.0,0.0,0.0,2.0,46.61,150.70831685594297,2.4507817228967568,764.519451387341,1,7742,training
-D-2093,flumetralin,"InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3",PWNAWOCHVWERAR-UHFFFAOYSA-N,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,-6.625,0.0774499999999998,2,G3,421.7340000000001,5.340800000000003,92.88680000000004,28.0,5.0,0.0,12.0,6.0,150.0,2.0,0.0,0.0,2.0,89.51999999999998,159.979458736937,2.725550042719448,881.3358721418774,1,7742,training
-D-2097,cyromazine,"InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)",LVQDKIWDGQRHTE-UHFFFAOYSA-N,Nc1nc(N)nc(NC2CC2)n1,-1.179,0.0344999999999999,2,G3,166.188,-0.3897000000000006,45.2965,12.0,6.0,3.0,6.0,2.0,64.0,1.0,1.0,1.0,2.0,102.74,69.40898582963057,2.1770477836157407,273.83982642577905,1,7742,training
-D-2100,fenthhiaprop ethyl,"InChI=1S/C18H16ClNO4S/c1-3-22-17(21)11(2)23-13-5-4-6-14(10-13)24-18-20-15-8-7-12(19)9-16(15)25-18/h4-11H,3H2,1-2H3",MDTRRKVOSSZNCC-UHFFFAOYSA-N,CCOC(=O)C(C)Oc1cccc(Oc2sc3cc(Cl)ccc3n2)c1,-5.674,0.0,1,G1,377.8490000000001,5.072400000000003,97.86900000000004,25.0,6.0,0.0,7.0,6.0,130.0,3.0,0.0,0.0,3.0,57.650000000000006,153.6603076960833,1.7293673531335798,895.6683796705244,1,7742,training
-E-5,"2,2-dimethylbutane","InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3",HNRMPXKDFBEGFZ-UHFFFAOYSA-N,CCC(C)(C)C,-3.55,0.0603,2,G3,86.17799999999998,2.442500000000001,29.74599999999998,6.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,40.563961599812586,3.168489872670569,29.793193904479523,1,7742,training
-E-13,trans-2-pentene,"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3",QMMOXUPEWRXHJS-UHFFFAOYSA-N,CCC=CC,-2.54,0.0,1,G1,70.135,1.9725,25.10499999999999,5.0,0.0,0.0,0.0,1.0,30.0,0.0,0.0,0.0,0.0,0.0,33.50941645323172,2.622415807990217,27.019550008653876,1,7742,training
-E-17,trans-2-heptene,"InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3",OTTZHAVKAVGASB-UHFFFAOYSA-N,CCCCC=CC,-3.82,0.0,1,G1,98.18899999999998,2.752700000000001,34.33899999999999,7.0,0.0,0.0,0.0,3.0,42.0,0.0,0.0,0.0,0.0,0.0,46.23930068202494,2.689157411839952,44.0,1,7742,training
-E-27,1-hexyne,"InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",CGHIBGNXEGJPQZ-UHFFFAOYSA-N,CCCCC#C,-2.36,0.0,1,G1,82.14599999999999,1.8098,28.357999999999983,6.0,0.0,0.0,0.0,2.0,34.0,0.0,0.0,0.0,0.0,0.0,39.56318699167187,2.543857644448419,47.548875021634686,1,7742,training
-E-36,"1,2,4-trimethylbenzene","InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3",GWHJZXXIDMPWGX-UHFFFAOYSA-N,c1cc(C)cc(C)c1C,-3.31,0.0066251468,2,G3,120.19499999999996,2.611860000000001,40.65300000000001,9.0,0.0,0.0,0.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,56.52622946268678,3.171678030440916,211.27833704135645,1,7742,training
-E-42,"1,4-diethylbenzene","InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3",DSNHSQKRULAAEI-UHFFFAOYSA-N,c1cc(CC)ccc1CC,-3.75,0.0736980453502089,3,G5,134.22199999999998,2.811400000000001,45.19800000000003,10.0,0.0,0.0,0.0,2.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708339,2.7972512629697874,160.69821324529929,1,7742,training
-E-43,p-isopropyltoluene,"InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3",HFPZCAJZSCWRBC-UHFFFAOYSA-N,c1cc(C)ccc1C(C)C,-3.77,0.0057,2,G3,134.22199999999995,3.118420000000002,45.26800000000003,10.0,0.0,0.0,0.0,1.0,54.0,1.0,0.0,0.0,1.0,0.0,62.89117157708339,2.893762783606677,193.78322454352,1,7742,training
-E-51,diphenylmethane,"InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2",CZZYITDELCSZES-UHFFFAOYSA-N,c1ccccc1Cc2ccccc2,-4.17,0.04665,2,G3,168.239,3.277400000000002,55.69000000000003,13.0,0.0,0.0,0.0,2.0,64.0,2.0,0.0,0.0,2.0,0.0,78.85343943995761,2.1614757505786617,310.81248233699284,1,7742,training
-E-52,fluorene,"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2",NIHNNTQXNPWCJQ-UHFFFAOYSA-N,c(c(c(c1ccc2)c2)ccc3)(c3)C1,-4.91,0.1767549362818477,4,G5,166.22299999999996,3.2578000000000014,54.68400000000003,13.0,0.0,0.0,0.0,0.0,62.0,2.0,0.0,1.0,3.0,0.0,77.84760828642837,2.3207279847408384,411.600419055168,1,7742,training
-E-58,"1,5-dimethylnaphthalene","InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3",SDDBCEWUYXVGCQ-UHFFFAOYSA-N,c1ccc2c(C)cccc2c1C,-4.74,0.0331762967593836,3,G5,156.22799999999995,3.456640000000002,53.422000000000025,12.0,0.0,0.0,0.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,72.84295188002538,2.943372852061392,372.057866193448,1,7742,training
-E-59,"2,3-dimethylnaphthalene","InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3",WWGUMAYGTYQSGA-UHFFFAOYSA-N,Cc1c(C)cc2ccccc2c1,-4.72,0.08745,2,G3,156.22799999999998,3.456640000000002,53.42200000000003,12.0,0.0,0.0,0.0,0.0,60.0,2.0,0.0,0.0,2.0,0.0,72.84295188002538,2.8395199428108358,372.8078661934481,1,7742,training
-E-63,acenaphthene,"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2",CWRYPZZKDGJXCA-UHFFFAOYSA-N,c1ccc2cccc3c2c1CC3,-4.63,0.0530290122927675,4,G5,154.21199999999993,2.938400000000001,51.35600000000002,12.0,0.0,0.0,0.0,0.0,58.0,2.0,0.0,1.0,3.0,0.0,71.83712072649615,2.580405551126642,401.9826286215576,1,7742,training
-E-66,9-methylanthracene,"InChI=1S/C15H12/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13/h2-10H,1H3",CPGPAVAKSZHMBP-UHFFFAOYSA-N,c(c(c(c(c1ccc2)c2)C)ccc3)(c3)c1,-5.89,0.0113999999999996,2,G3,192.261,4.301420000000003,66.19100000000003,15.0,0.0,0.0,0.0,0.0,72.0,3.0,0.0,0.0,3.0,0.0,89.159674297364,2.597968359562711,581.6567221133736,1,7742,training
-E-89,dichloromethane,InChI=1S/CH2Cl2/c2-1-3/h1H2,YMWUJEATGCHHMB-UHFFFAOYSA-N,ClCCl,-0.63,0.08925126665,2,G3,84.93299999999999,1.4215,16.573,3.0,0.0,0.0,2.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,29.3457834815929,1.6329931618554523,2.754887502163468,1,7742,training
-E-92,bromodichloromethane,InChI=1S/CHBrCl2/c2-1(3)4/h1H,FMWLUWPQPKEARP-UHFFFAOYSA-N,ClC(Br)Cl,-1.54,0.0963499999999999,2,G3,163.829,2.1425,24.421,4.0,0.0,0.0,3.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,43.21333108723426,2.3237900077244498,10.75488750216347,1,7742,training
-E-93,chlorodibromomethane,InChI=1S/CHBr2Cl/c2-1(3)4/h1H,GATVIKZLVQHOMN-UHFFFAOYSA-N,ClC(Br)Br,-1.9,0.0130263834837865,3,G5,208.28,2.2986000000000004,27.495,4.0,0.0,0.0,3.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,46.77761246599394,2.3237900077244498,10.75488750216347,1,7742,training
-E-100,"1,2-dibromoethane",InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,PAAZPARNPHGIKF-UHFFFAOYSA-N,BrCCBr,-1.68,0.0121,2,G3,187.862,1.7762,27.587999999999997,4.0,0.0,0.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,42.83928835350887,1.9747448713915892,6.0,1,7742,training
-E-110,1-iodopropane,"InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3",PVWOIHVRPOBWPI-UHFFFAOYSA-N,CCCI,-2.29,0.0,1,G1,169.993,1.8314,29.17799999999999,4.0,0.0,0.0,1.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,40.7309733776664,1.9747448713915892,5.245112497836532,1,7742,training
-E-117,1-chlorobutane,"InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",VFWCMGCRMGJXDK-UHFFFAOYSA-N,CCCCCl,-2.03,0.4487148634065499,3,G5,92.569,2.0253,25.62799999999999,5.0,0.0,0.0,1.0,2.0,32.0,0.0,0.0,0.0,0.0,0.0,38.13734359790105,2.19060968716425,11.119415478763749,1,7742,training
-E-127,"2,3-dichloro-2-methylbutane","InChI=1S/C5H10Cl2/c1-4(6)5(2,3)7/h4H,1-3H3",TXTORVZCRUFBBO-UHFFFAOYSA-N,CC(C)(Cl)C(Cl)C,-2.69,0.0,1,G1,141.041,2.631100000000001,35.247,7.0,0.0,0.0,2.0,1.0,44.0,0.0,0.0,0.0,0.0,0.0,54.80555193917933,3.5411969650799016,51.5907190016011,1,7742,training
-E-140,trichloroethylene,InChI=1S/C2HCl3/c3-1-2(4)5/h1H,XSTXAVWGXDQKEL-UHFFFAOYSA-N,ClC=C(Cl)Cl,-1.96,0.0634961708337002,3,G5,131.389,2.5017000000000005,25.642,5.0,0.0,0.0,3.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,45.324388790686925,3.1431973062780685,42.85475297227335,1,7742,training
-E-176,3-chlorobiphenyl,InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,NMWSKOLWZZWHPL-UHFFFAOYSA-N,c1ccccc1c2cc(Cl)ccc2,-4.88,0.0821,2,G3,188.657,4.007000000000002,56.88800000000003,13.0,0.0,0.0,1.0,1.0,64.0,2.0,0.0,0.0,2.0,0.0,82.79176355244267,2.4751856733635376,392.8790477621569,1,7742,training
-E-182,"2,6-PCB",InChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H,IYZWUWBAFUBNCH-UHFFFAOYSA-N,c1ccccc1c2c(Cl)cccc2Cl,-5.21,0.12175,2,G3,223.102,4.660400000000002,61.898000000000025,14.0,0.0,0.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,0.0,93.09502977932434,2.625314488097028,415.0796467381504,1,7742,training
-E-183,"2,4,5-PCB",InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H,VGVIKVCCUATMNG-UHFFFAOYSA-N,c1ccccc1c2c(Cl)cc(Cl)c(Cl)c2,-6.27,0.1057435997537862,3,G5,257.547,5.313800000000001,66.90800000000002,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.5902651876890967,477.72594705335234,1,7742,training
-E-203,"2,2',4,4'5,5'-PCB",InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,MVWHGTYKUMDIHL-UHFFFAOYSA-N,c1c(Cl)c(Cl)cc(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2,-8.56,0.0203969496630147,3,G5,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.6915481076472427,564.9500798683472,1,7742,training
-E-208,"2,2',4,4',6,6'-PCB",InChI=1S/C12H4Cl6/c13-5-1-7(12(18)10(17)4-5)11-8(15)2-6(14)3-9(11)16/h1-4H,CTVRBEKNQHJPLX-UHFFFAOYSA-N,Clc1c(Cl)cc(Cl)cc1c2c(Cl)cc(Cl)cc2Cl,-8.71,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.30809468685104,2.771654120699925,597.2000798683472,1,7742,training
-E-225,2-methylpropanol,"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",ZXEKIIBDNHEJCQ-UHFFFAOYSA-N,OCC(C)C,0.04,0.047572863834105,4,G5,74.123,0.6347,21.923799999999996,5.0,1.0,1.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,20.23,32.62831112321538,2.5395388613593908,17.609640474436812,1,7742,training
-E-238,2-methyl-1-pentanol,"InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3",PFNHSEQQEPMLNI-UHFFFAOYSA-N,OCC(CCC)C,-1.11,0.0605999999999999,2,G3,102.177,1.4149,31.15779999999998,7.0,1.0,1.0,1.0,3.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,2.831819966070785,35.161259458730164,1,7742,training
-E-239,"2,2-dimethyl-1-butanol","InChI=1S/C6H14O/c1-4-6(2,3)5-7/h7H,4-5H2,1-3H3",XRMVWAKMXZNZIL-UHFFFAOYSA-N,CCC(C)(C)CO,-1.04,0.0443,2,G3,102.17699999999998,1.4149,31.15779999999998,7.0,1.0,1.0,1.0,2.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,3.360435142696057,42.14170945007629,1,7742,training
-E-241,2-ethyl-1-butanol,"InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3",TZYRSLHNPKPEFV-UHFFFAOYSA-N,OCC(CC)CC,-1.17,0.11865,2,G3,102.177,1.4149,31.15779999999998,7.0,1.0,1.0,1.0,3.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,2.9923028831940863,25.651484454403228,1,7742,training
-E-256,"2,3-dimethyl-2-pentanol","InChI=1S/C7H16O/c1-5-6(2)7(3,4)8/h6,8H,5H2,1-4H3",YRSIFCHKXFKNME-UHFFFAOYSA-N,CC(O)(C)C(C)CC,-0.89,0.0160450061459078,3,G5,116.204,1.8034,35.75279999999999,8.0,1.0,1.0,1.0,2.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,3.623281003705976,61.27730243901708,1,7742,training
-E-258,3-ethyl-3-pentanol,"InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3",XKIRHOWVQWCYBT-UHFFFAOYSA-N,OC(CC)(CC)CC,-0.85,0.0050499999999999,2,G3,116.204,1.9475,35.822799999999994,8.0,1.0,1.0,1.0,3.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,3.5832125652604643,47.142503065067984,1,7742,training
-E-290,propanal,"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3",NBBJYMSMWIIQGU-UHFFFAOYSA-N,CCC=O,0.58,0.0708474094,2,G3,58.08,0.5952999999999999,16.355,4.0,1.0,0.0,1.0,1.0,24.0,0.0,0.0,0.0,0.0,17.07,25.63065735666653,2.2968352619191386,17.24511249783653,1,7742,training
-E-291,pentanal,"InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3",HGBOYTHUEUWSSQ-UHFFFAOYSA-N,CCCCC=O,-0.85,0.0867321880273087,3,G5,86.13399999999999,1.3755,25.588999999999988,6.0,1.0,0.0,1.0,3.0,36.0,0.0,0.0,0.0,0.0,17.07,38.36054158545974,2.4884037718761123,32.919684538544,1,7742,training
-E-292,hexanal,"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3",JARKCYVAAOWBJS-UHFFFAOYSA-N,O=CCCCCC,-1.3,0.0252999999999999,2,G3,100.161,1.7656,30.20599999999998,7.0,1.0,0.0,1.0,4.0,42.0,0.0,0.0,0.0,0.0,17.07,44.72548369985636,2.558780869327957,41.444678358882754,1,7742,training
-E-299,2-butanone,"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3",ZWEHNKRNPOVVGH-UHFFFAOYSA-N,O=C(CC)C,0.52,0.0878760457384172,3,G5,72.107,0.9854,20.971999999999998,5.0,1.0,0.0,1.0,1.0,30.0,0.0,0.0,0.0,0.0,17.07,31.99559947106314,2.847378923087672,38.912609383243264,1,7742,training
-E-300,2-pentanone,"InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",XNLICIUVMPYHGG-UHFFFAOYSA-N,O=C(CCC)C,-0.19,0.0928659100916212,3,G5,86.134,1.3755,25.588999999999988,6.0,1.0,0.0,1.0,2.0,36.0,0.0,0.0,0.0,0.0,17.07,38.36054158545974,2.8312571099313644,47.90013452989013,1,7742,training
-E-301,2-hexanone,"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",QQZOPKMRPOGIEB-UHFFFAOYSA-N,O=C(CCCC)C,-0.8,0.02115,2,G3,100.161,1.7656,30.20599999999998,7.0,1.0,0.0,1.0,3.0,42.0,0.0,0.0,0.0,0.0,17.07,44.72548369985636,2.8219389370591843,57.20035947603792,1,7742,training
-E-307,1-hexen-3-one,"InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3",JTHNLKXLWOXOQK-UHFFFAOYSA-N,O=C(C=C)CCC,-0.83,0.0,1,G1,98.145,1.5416,30.111999999999988,7.0,1.0,0.0,1.0,3.0,40.0,0.0,0.0,0.0,0.0,17.07,44.0358806676721,3.172899533850818,74.24920506009684,1,7742,training
-E-322,caprylic_acid,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",WWZKQHOCKIZLMA-UHFFFAOYSA-N,O=C(O)CCCCCCC,-2.3,0.0265005289258913,3,G5,144.214,2.4315000000000007,41.01180000000001,10.0,1.0,1.0,2.0,6.0,60.0,0.0,0.0,0.0,0.0,37.3,62.24960168084559,2.838589121813916,89.25838096618138,1,7742,training
-E-325,sorbic_acid,"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)",WSWCOQWTEOXDQX-UHFFFAOYSA-N,O=C(O)C=CC=CC,-1.77,0.0,1,G1,112.128,1.2033,31.589799999999983,8.0,1.0,1.0,2.0,2.0,44.0,0.0,0.0,0.0,0.0,37.3,48.14051138768385,3.5001125965545565,122.49022499567306,1,7742,training
-E-329,phenylacetic_acid,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",WLJVXDMOQOGPHL-UHFFFAOYSA-N,O=C(O)Cc(cccc1)c1,-0.89,0.0142264426773035,3,G5,136.14999999999998,1.3137,37.78180000000001,10.0,1.0,1.0,2.0,2.0,52.0,1.0,0.0,0.0,1.0,37.3,59.11704320052995,2.6742416022951265,215.9590174505521,1,7742,training
-E-347,propyl_formate,"InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3",KFNNIILCVOLYIR-UHFFFAOYSA-N,O=COCCC,-0.49,0.0563,2,G3,88.106,0.5694,22.30699999999999,6.0,2.0,0.0,2.0,3.0,36.0,0.0,0.0,0.0,0.0,26.3,37.10914470057002,2.488403771876112,34.529325012980806,1,7742,training
-E-349,propyl_acetate,"InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3",YKYONYBAUNKHLG-UHFFFAOYSA-N,O=C(OCCC)C,-0.72,0.0136638927538011,3,G5,102.133,0.9595,26.923999999999985,7.0,2.0,0.0,2.0,2.0,42.0,0.0,0.0,0.0,0.0,26.3,43.47408681496663,2.8219389370591843,59.10049400592804,1,7742,training
-E-356,diethyl_malonate,"InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3",IYXGSMUGOJNHAZ-UHFFFAOYSA-N,O=C(OCC)CC(=O)OCC,-0.82,0.00955,2,G3,160.16899999999998,0.5027,37.883,11.0,4.0,0.0,4.0,4.0,64.0,0.0,0.0,0.0,0.0,52.60000000000001,65.47903837331049,3.4899621428296506,125.3759999531186,1,7742,training
-E-367,methyl_acrylate,"InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3",BAPJBEWLBFYGME-UHFFFAOYSA-N,O=C(OC)C=C,-0.22,0.0358493914093206,3,G5,86.08999999999999,0.3454,22.21299999999999,6.0,2.0,0.0,2.0,1.0,34.0,0.0,0.0,0.0,0.0,26.3,36.41954166838576,3.234390866915873,65.94833690207419,1,7742,training
-E-368,ethyl_acrylate,"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3",JIGUQPWFLRLWPJ-UHFFFAOYSA-N,O=C(OCC)C=C,-0.74,0.0520447361497181,3,G5,100.117,0.7355,26.829999999999988,7.0,2.0,0.0,2.0,2.0,40.0,0.0,0.0,0.0,0.0,26.3,42.78448378278237,3.172899533850818,76.14933958998697,1,7742,training
-E-369,methyl_methacrylate,"InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3",VVQNEPGJFQJSBK-UHFFFAOYSA-N,O=C(OC)C(=C)C,-0.8,0.0413361932758376,3,G5,100.117,0.7355,26.829999999999988,7.0,2.0,0.0,2.0,1.0,40.0,0.0,0.0,0.0,0.0,26.3,42.78448378278237,3.577919926272439,94.25327665163483,1,7742,training
-E-373,diethyl_phthalate,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,O=C(OCC)c(c(ccc1)C(=O)OCC)c1,-2.35,0.0306606293978523,4,G5,222.23999999999995,2.04,58.35500000000003,16.0,4.0,0.0,4.0,4.0,86.0,1.0,0.0,0.0,1.0,52.60000000000001,94.17119046497793,2.9975148158911997,347.3600796599688,1,7742,training
-E-376,benzyl_butyl_phthalate,"InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3",IRIAEXORFWYRCZ-UHFFFAOYSA-N,O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,-5.64,0.3004439083885647,4,G5,312.36500000000007,4.000500000000003,87.19400000000005,23.0,4.0,0.0,4.0,7.0,120.0,2.0,0.0,0.0,2.0,52.60000000000001,135.59322678543856,2.033951020193393,649.4290056264635,1,7742,training
-E-386,"1,2-diethoxyethane","InChI=1S/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3",LZDKZFUFMNSQCJ-UHFFFAOYSA-N,CCOCCOCC,-0.77,0.3101,2,G3,118.176,1.0594,32.98599999999998,8.0,2.0,0.0,2.0,5.0,50.0,0.0,0.0,0.0,0.0,18.46,50.791052058826345,2.53006045688352,31.509775004326936,1,7742,training
-E-390,diphenyl_ether,InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,USIUVYZYUHIAEV-UHFFFAOYSA-N,c1ccccc1Oc2ccccc2,-3.96,0.0266786970278433,3,G5,170.211,3.478900000000002,52.95800000000003,13.0,1.0,0.0,1.0,2.0,64.0,2.0,0.0,0.0,2.0,9.23,77.60204255506788,2.1614757505786617,315.89864866417315,1,7742,training
-E-392,ditolyl_ether,"InChI=1S/C14H14O/c1-11-5-3-7-13(9-11)15-14-8-4-6-12(2)10-14/h3-10H,1-2H3",FDLFMPKQBNPIER-UHFFFAOYSA-N,Cc1cccc(c1)Oc2cccc(c2)C,-4.85,0.0,1,G1,198.265,4.095740000000002,62.43200000000004,15.0,1.0,0.0,1.0,2.0,76.0,2.0,0.0,0.0,2.0,9.23,90.33192678386108,2.217911261291296,416.9008090804893,1,7742,training
-E-394,tetrahydrofuran,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,WYURNTSHIVDZCO-UHFFFAOYSA-N,O(CCC1)C1,0.56,0.2922571166322939,3,G5,72.107,0.7968000000000001,20.053,5.0,1.0,0.0,1.0,0.0,30.0,0.0,1.0,1.0,1.0,9.23,31.941791446997023,2.083333333333333,15.21928094887362,1,7742,training
-E-400,fructose,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2",LKDRXBCSQODPBY-UHFFFAOYSA-N,O1CC(O)C(O)C(O)C1(O)CO,0.64,0.325,2,G3,180.156,-3.2198,36.008,12.0,6.0,5.0,6.0,1.0,72.0,0.0,1.0,1.0,1.0,110.38,68.64284443677028,2.705837489211811,162.11730005192322,1,7742,training
-E-419,p-hydroxybenzoic_acid,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",FJKROLUGYXJWQN-UHFFFAOYSA-N,O=C(O)c(ccc(O)c1)c1,-1.41,0.0479504362998921,4,G5,138.122,1.0903999999999998,35.066100000000006,10.0,2.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,57.53,57.54633483832936,3.003400684579818,237.53306142431708,1,7742,training
-E-434,o-chlorobenzoic_acid,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",IKCLCGXPQILATA-UHFFFAOYSA-N,O=C(O)c(c(ccc1)Cl)c1,-1.89,0.0840041797901879,3,G5,156.56799999999998,2.0382,38.41130000000001,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,63.05536731301503,3.1529414466808685,257.53794892648057,1,7742,training
-E-436,bis-(2-chloroethyl)_ether,InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2,ZNSMNVMLTJELDZ-UHFFFAOYSA-N,ClCCOCCCl,-1.12,0.0923586137366601,4,G5,143.013,1.4806,32.258999999999986,7.0,1.0,0.0,3.0,4.0,44.0,0.0,0.0,0.0,0.0,9.23,53.5541550542896,2.447472887876344,28.870765403276856,1,7742,training
-E-441,heptylamine,"InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3",WJYIASZWHGOTOU-UHFFFAOYSA-N,CCCCCCCN,-1.85,0.0,1,G1,115.22,1.9155,37.81339999999999,8.0,1.0,1.0,1.0,5.0,50.0,0.0,0.0,0.0,0.0,26.02,52.26879441122191,2.53006045688352,29.368065554250645,1,7742,training
-E-452,benzylamine,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",WGQKYBSKWIADBV-UHFFFAOYSA-N,c1ccccc1CN,-1.53,1.25,2,G2,107.156,1.1453,34.33339999999999,8.0,1.0,1.0,1.0,1.0,42.0,1.0,0.0,0.0,1.0,26.02,49.13623593090629,2.8320858350070903,145.73281445033504,1,7742,training
-E-455,benzidine,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",HFACYLZERDEVSX-UHFFFAOYSA-N,Nc(ccc(c(ccc(N)c1)c1)c2)c2,-2.7,0.0287499999999998,2,G3,184.242,2.5180000000000007,60.70280000000001,14.0,2.0,2.0,2.0,1.0,70.0,2.0,0.0,0.0,2.0,52.04,83.16827871958644,2.396509039726096,371.5796467381504,1,7742,training
-E-458,phenyl_hydrazine,"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",HKOOXMFOFWEVGF-UHFFFAOYSA-N,N(N)c(cccc1)c1,0.07,0.0,1,G1,108.14399999999996,0.9722000000000002,34.25210000000001,8.0,2.0,2.0,2.0,1.0,42.0,1.0,0.0,0.0,1.0,38.05,48.2912920203527,2.8320858350070908,147.87452390041133,1,7742,training
-E-486,cocaine,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3",ZPUCINDJVBIVPJ-UHFFFAOYSA-N,COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3,-2.23,0.0758653778449402,3,G5,303.358,1.8676999999999997,80.34150000000005,22.0,5.0,0.0,5.0,3.0,118.0,1.0,2.0,2.0,3.0,55.84,129.7440724001059,1.7896528798720672,559.0371822548029,1,7742,training
-E-494,Diethylstilbestrol,"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3",RGLYKWWBQGJZGM-UHFFFAOYSA-N,Oc(ccc(C(=C(c(ccc(O)c1)c1)CC)CC)c2)c2,-4.35,0.1399999999999996,2,G3,268.356,4.828600000000003,83.60960000000004,20.0,2.0,2.0,2.0,4.0,104.0,2.0,0.0,0.0,2.0,40.46,119.57701448414844,2.5215177387949934,536.8202783238603,1,7742,training
-E-521,phenallymal,"InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)",WOIGZSBYKGQJGL-UHFFFAOYSA-N,c1ccccc1C2(CC=C)C(=O)NC(=O)NC2=O,-2.18,0.0969681906606492,4,G5,244.25,0.8664999999999998,64.61540000000002,18.0,3.0,2.0,5.0,3.0,92.0,1.0,1.0,1.0,2.0,75.27000000000001,103.87485440190714,2.560321214073008,502.2977111302937,1,7742,training
-E-530,ephedrine,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3",KWGRBVOPPLSCSI-UHFFFAOYSA-N,OC(c(cccc1)c1)C(NC)C,-0.42,0.0492160768674446,3,G5,165.23599999999996,1.3279,49.92350000000003,12.0,2.0,2.0,2.0,3.0,66.0,1.0,0.0,0.0,1.0,32.26,73.23526751288745,2.711040723233061,222.5400055614587,1,7742,training
-E-549,nifuroxime,"InChI=1S/C5H4N2O4/c8-6-3-4-1-2-5(11-4)7(9)10/h1-3,8H",PTBKFATYSVLSSD-UHFFFAOYSA-N,o1c(N(=O)(=O))ccc1C=NO,-2.19,0.0,1,G1,156.09699999999998,0.9959,34.7429,11.0,5.0,1.0,6.0,2.0,58.0,1.0,0.0,0.0,1.0,88.86999999999999,60.88724495800431,2.899895489974919,290.4274538790235,1,7742,training
-E-569,pyrrolidine,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",RWRDLPDLKQPQOW-UHFFFAOYSA-N,N(CCC1)C1,1.15,0.0,1,G1,71.123,0.3697999999999999,22.103699999999996,5.0,1.0,1.0,1.0,0.0,30.0,0.0,1.0,1.0,1.0,12.03,32.37810840109819,2.083333333333333,15.21928094887362,1,7742,training
-E-573,N-methylpiperidine,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",PAMIQIKDUOTOBW-UHFFFAOYSA-N,N(CCCC1)(C1)C,0.23,0.0,1,G1,99.177,1.1021,31.34799999999998,7.0,1.0,0.0,1.0,0.0,42.0,0.0,1.0,1.0,1.0,3.24,45.31796411648673,2.1229179499593664,46.14170945007629,1,7742,training
-E-579,4-aminophenol,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",PLIKAWJENQZMHA-UHFFFAOYSA-N,Oc(ccc(N)c1)c1,-0.8,0.0168999999999999,2,G3,109.128,0.9744,32.519200000000005,8.0,2.0,2.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,46.25,47.56552756870569,3.0324555320336755,147.38833891467198,1,7742,training
-E-597,acetanilide,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",FZERHIULMFGESH-UHFFFAOYSA-N,O=C(Nc(cccc1)c1)C,-1.33,0.0410582513022656,3,G5,135.16599999999997,1.645,40.74570000000002,10.0,1.0,1.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,29.1,59.872671631941984,2.6742416022951265,217.9590174505521,1,7742,training
-E-602,1-nitropropane,"InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3",JSZOAYXJRCEYSX-UHFFFAOYSA-N,CCCN(=O)=O,-0.8,0.0131499999999999,2,G3,89.09399999999998,0.6731,22.1524,6.0,2.0,0.0,3.0,2.0,36.0,0.0,0.0,0.0,0.0,43.14,36.12211097912257,2.831257109931365,52.75488750216347,1,7742,training
-E-603,nitrobenzene,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,LQNUZADURLCDLV-UHFFFAOYSA-N,O=N(=O)c(cccc1)c1,-1.8,0.0217564096362481,4,G5,123.11099999999996,1.5948,33.0964,9.0,2.0,0.0,3.0,1.0,46.0,1.0,0.0,0.0,1.0,43.14,52.08437884199676,2.981454614041131,207.5576620543373,1,7742,training
-E-616,quanidinoacetic_acid,"InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",BPMFZUMJYQTVII-UHFFFAOYSA-N,NC(=N)NCC(=O)O,-1.51,0.0,1,G1,117.108,-1.4459299999999995,27.5526,8.0,2.0,4.0,5.0,2.0,46.0,0.0,0.0,0.0,0.0,99.2,45.999994988748085,3.1818458670936187,97.09616281328596,1,7742,training
-E-652,tricresyl_phosphate,"InChI=1S/C21H21O7P/c1-13-7-8-17(23)12-20(13)27-29(25,26-19-10-9-16(22)11-15(19)3)28-21-14(2)5-4-6-18(21)24/h4-12,22-24H,1-3H3",JVHMUUUYNIPCPF-UHFFFAOYSA-N,O=P(Oc1ccc(O)cc1C)(Oc2cc(O)ccc2C)Oc3c(O)cccc3C,-6.7,0.0,1,G1,416.36600000000016,5.373560000000004,108.02190000000002,29.0,7.0,3.0,8.0,6.0,152.0,3.0,0.0,0.0,3.0,105.45000000000002,167.9133654943986,2.0415979154942363,1074.132874541774,1,7742,training
-E-655,prometryn,"InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3",LMNZTLDVJIUSHT-UHFFFAOYSA-N,COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O,-4.1,0.00705,2,G3,317.32800000000003,2.4906000000000006,77.70300000000003,19.0,6.0,0.0,8.0,5.0,102.0,1.0,0.0,1.0,2.0,55.84,119.72520336082496,2.1502393965191056,534.5685423942925,1,7742,training
-E-660,DEF,"InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3",ZOKXUAHZSKEQSS-UHFFFAOYSA-N,O=P(SCCCC)(SCCCC)SCCCC,-5.14,0.2471499999999999,2,G3,314.5220000000001,6.694400000000005,89.70450000000005,17.0,4.0,0.0,5.0,12.0,104.0,0.0,0.0,0.0,0.0,17.07,119.65829813173688,3.998982972846674,178.6432094953352,1,7742,training
-E-671,3-chloropropionitrile,InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2,GNHMRTZZNHZDDM-UHFFFAOYSA-N,N#CCCCl,-0.29,0.0,1,G1,89.525,1.13888,20.95,5.0,1.0,0.0,2.0,1.0,28.0,0.0,0.0,0.0,0.0,23.79,36.16498116497315,2.483699570591265,45.344977967946406,1,7742,training
-E-673,4-aminoacetanilide,"InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)",CHMBIJAOCISYEW-UHFFFAOYSA-N,O=C(Nc(ccc(N)c1)c1)C,-0.98,0.0,1,G1,150.18099999999998,1.2272,45.15810000000001,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,55.120000000000005,65.21256232895469,2.736298072105655,253.2994975838911,1,7742,training
-E-674,4-bromoacetanilide,"InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)",MSLICLMCQYQNPK-UHFFFAOYSA-N,O=C(Nc(ccc(c1)Br)c1)C,-3.08,0.0849999999999999,2,G3,214.062,2.4075000000000006,48.445700000000016,11.0,1.0,1.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,29.1,73.74021923758335,2.736298072105655,255.2994975838911,1,7742,training
-E-675,4-fluoroacetanilide,"InChI=1S/C8H8FNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)",JHEFOJNPLXSWNZ-UHFFFAOYSA-N,O=C(Nc(ccc(c1)F)c1)C,-1.78,0.0849999999999999,2,G3,153.15599999999998,1.7841,40.70370000000002,11.0,1.0,1.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,29.1,64.03820703486822,2.736298072105655,255.2994975838911,1,7742,training
-E-677,4-iodoacetanilide,"InChI=1S/C8H8INO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)",SIULLDWIXYYVCU-UHFFFAOYSA-N,O=C(Nc(ccc(c1)I)c1)C,-3.25,0.2350000000000001,2,G3,261.062,2.2496,53.46270000000002,11.0,1.0,1.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,29.1,79.13450975298562,2.736298072105655,255.2994975838911,1,7742,training
-E-678,4-methoxyacetanilide,"InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)",XVAIDCNLVLTVFM-UHFFFAOYSA-N,O=C(Nc(ccc(c1)OC)c1)C,-1.3,0.1298,2,G3,165.19199999999998,1.6536,47.29770000000002,12.0,2.0,1.0,3.0,2.0,64.0,1.0,0.0,0.0,1.0,38.33,71.35115897584546,2.70914782437365,266.3619537620749,1,7742,training
-E-681,doxepin,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3",ODQWQRRAPPTVAG-UHFFFAOYSA-N,CN(C)CCC=C2c1ccccc1COc3ccccc23,-3.4,0.0,1,G1,279.383,3.9624000000000033,87.46600000000005,21.0,2.0,0.0,2.0,3.0,108.0,2.0,0.0,1.0,3.0,12.47,126.22103684033402,2.0659497027232017,608.6208590133427,1,7742,training
-E-684,isonoruron,"InChI=1S/C13H22N2O/c1-15(2)13(16)14-12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,3-7H2,1-2H3,(H,14,16)",YGLMVCVJLXREAK-UHFFFAOYSA-N,O=C(NC1C2C3CCCC3C(C1)C2)N(C)C,-3.01,0.0804500000000001,2,G3,222.332,2.0823,63.05170000000004,16.0,1.0,1.0,3.0,1.0,90.0,0.0,3.0,3.0,3.0,32.34,97.57228089385632,1.6565950963214329,302.3077194006769,1,7742,training
-E-691,ioxynil,"InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",NRXQIUSYPAHGNM-UHFFFAOYSA-N,Oc1c(I)cc(C#N)cc1I,-3.61,0.1695098096145339,3,G5,370.915,2.4730799999999995,58.255800000000015,11.0,2.0,1.0,4.0,0.0,56.0,1.0,0.0,0.0,1.0,44.02,91.50683490964556,3.348369660783096,306.6978379924635,1,7742,training
-E-700,diphenamid,"InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3",QAHFOPIILNICLA-UHFFFAOYSA-N,CN(C)C(=O)C(c1ccccc1)c2ccccc2,-2.98,0.0147271480229163,3,G5,239.318,2.9067000000000016,73.42100000000005,18.0,1.0,0.0,2.0,3.0,92.0,2.0,0.0,0.0,2.0,20.31,107.8696215533946,2.4521109318132384,465.6348741173285,1,7742,training
-E-709,ethyl_cinnamate,"InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3",KBEBGUQPQBELIU-UHFFFAOYSA-N,O=C(OCC)C=Cc(cccc1)c1,-3.0,0.0,1,G1,176.215,2.2629,52.10900000000003,13.0,2.0,0.0,2.0,3.0,68.0,1.0,0.0,0.0,1.0,26.3,77.84157798884641,2.538214333042918,288.21840549259923,1,7742,training
-E-714,hexyl-4-aminobenzoate,"InChI=1S/C13H19NO2/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9H,2-5,10,14H2,1H3",UWIGKXXCHKVGHW-UHFFFAOYSA-N,CCCCCCOC(=O)c1ccc(N)cc1,-3.95,0.2799999999999998,2,G3,221.3,3.0059000000000005,65.27890000000004,16.0,3.0,1.0,3.0,6.0,88.0,1.0,0.0,0.0,1.0,52.32,96.6009559468366,2.2702939313664987,319.2094083146762,1,7742,training
-E-726,naepaine,"InChI=1S/C14H22N2O2/c1-2-3-4-9-16-10-11-18-14(17)12-5-7-13(15)8-6-12/h5-8,16H,2-4,9-11,15H2,1H3",UYXHCVFXDBNRQW-UHFFFAOYSA-N,c1cc(N)ccc1C(=O)OCCNCCCCC,-3.27,0.0,1,G1,250.3419999999999,2.2054,73.53160000000004,18.0,4.0,2.0,4.0,8.0,100.0,1.0,0.0,0.0,1.0,64.35000000000001,108.51576024484125,2.117836776279736,349.31655354638923,1,7742,training
-E-727,nimetazepam,"InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",GWUSZQUVEVMBPI-UHFFFAOYSA-N,c1c(N(=O)(=O))cc2C(c3ccccc3)=NCC(=O)N(C)c2c1,-3.8,0.0,1,G1,295.29800000000006,2.4086,83.45440000000004,22.0,4.0,0.0,6.0,2.0,110.0,2.0,0.0,1.0,3.0,75.80999999999999,126.41208860822528,2.2403337635867446,784.4779699067143,1,7742,training
-E-728,stadacaine,"InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3",QNIUOGIMJWORNZ-UHFFFAOYSA-N,c1cc(OCCCC)ccc1C(=O)OCCN(CC)CC,-3.84,0.0,1,G1,293.40700000000004,3.3641000000000023,84.91550000000005,21.0,4.0,0.0,4.0,10.0,118.0,1.0,0.0,0.0,1.0,38.77,127.59421260712055,2.3672403940253237,399.0011768696202,1,7742,training
-E-729,tripelenamine,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",UFLGIAIHIAPJJC-UHFFFAOYSA-N,n(c(N(Cc(cccc1)c1)CCN(C)C)ccc2)c2,-2.64,0.0,1,G1,255.365,2.649800000000001,80.28300000000006,19.0,3.0,0.0,3.0,6.0,100.0,2.0,0.0,0.0,2.0,19.370000000000005,115.05252321889728,2.10233907270632,467.86742338979695,1,7742,training
-E-733,"4,5-dichloroquiaiacol","InChI=1S/C7H6Cl2O2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,10H,1H3",HAAFFTHBNFBVKY-UHFFFAOYSA-N,c1c(Cl)c(Cl)cc(O)c1OC,-2.53,0.0,1,G1,193.029,2.7076,44.67880000000002,11.0,2.0,1.0,4.0,1.0,60.0,1.0,0.0,0.0,1.0,29.46,74.3106566693598,3.2058276203237264,273.3882381251609,1,7742,training
-E-737,Parabanic_Acid,"InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)",ZFLIKDUSUDBGCD-UHFFFAOYSA-N,O=C(NC(=O)C1=O)N1,-0.4,0.0,1,G1,114.06,-1.6476000000000002,21.681400000000004,8.0,3.0,2.0,5.0,0.0,42.0,0.0,1.0,1.0,1.0,75.27,44.04759477044092,2.7863278411449275,155.36734879116756,1,7742,training
-E-740,1-Acetylurea,"InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)",GKRZNOGGALENQJ-UHFFFAOYSA-N,O=C(NC(=O)C)N,-0.9,0.0,1,G1,102.093,-0.7988000000000002,23.4001,7.0,2.0,2.0,4.0,0.0,40.0,0.0,0.0,0.0,0.0,72.19,40.68193233733105,3.318019590380522,87.10802962390817,1,7742,training
-E-742,Alloxan,"InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)",HIMXGTXNXJYFGB-UHFFFAOYSA-N,O=C(NC(=O)C(=O)C1=O)N1,-1.25,0.0,1,G1,142.07,-2.0785,26.6884,10.0,4.0,2.0,6.0,0.0,52.0,0.0,1.0,1.0,1.0,92.34,54.57405898488128,2.859596151921569,221.64214629221044,1,7742,training
-E-749,bis-(2.chloroethyl)-sulfone,"InChI=1S/C3H6Cl2O2S/c4-1-2-8(6,7)3-5/h1-3H2",XEPMSXZCQZXKRP-UHFFFAOYSA-N,ClCCS(=O)(=O)CCl,-1.5,0.0,1,G1,177.052,0.8363,35.226800000000004,8.0,2.0,0.0,5.0,3.0,50.0,0.0,0.0,0.0,0.0,34.14,58.7010660921727,3.755111608192775,139.36241254975977,1,7742,training
-E-760,5-Ethylhydantoin,"InChI=1S/C5H8N2O2/c1-2-3-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)",RSBRXBZGVHQUJK-UHFFFAOYSA-N,CCC1NC(=O)NC1(=O),-0.06,0.0,1,G1,128.131,-0.3956000000000001,30.753399999999992,9.0,2.0,2.0,4.0,1.0,50.0,0.0,1.0,1.0,1.0,58.2,52.615956899190365,2.5767695579280208,155.03698459046726,1,7742,training
-E-764,"4,5,7-Trichloro-2,1,3-benzothiadiazole",InChI=1S/C6HCl3N2S/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,SZYWFOPNFNROQB-UHFFFAOYSA-N,c1c(Cl)c(Cl)c2nsnc2c1Cl,-4.98,0.0,1,G1,239.514,3.6515,52.44500000000001,12.0,3.0,0.0,6.0,0.0,62.0,2.0,0.0,0.0,2.0,25.78,87.38470554207251,2.9683942176076923,439.530972839197,1,7742,training
-E-765,7-Chloropteridine,InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,YAVYBQFUSWPIQK-UHFFFAOYSA-N,c1c(Cl)nc2cncnc2n1,-0.87,0.12735,2,G3,166.571,1.0731999999999997,40.138000000000005,11.0,4.0,0.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,51.56,67.2949258018999,2.8289012156206965,388.9939963432252,1,7742,training
-E-768,7-Mercaptopteridine,"InChI=1S/C6H4N4S/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",LDLJGAYVPOULLZ-UHFFFAOYSA-N,c1c(S)nc2cncnc2n1,-2.71,0.0,1,G1,164.19299999999998,0.7084999999999999,42.38,11.0,5.0,1.0,5.0,0.0,54.0,2.0,0.0,0.0,2.0,51.56,68.14672623841994,2.8289012156206965,388.9939963432252,1,7742,training
-E-777,n-Amyl_Carbamate,"InChI=1S/C6H13NO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3,(H2,7,8)",MYDQAEQZZKVJSL-UHFFFAOYSA-N,NC(=O)OCCCCC,-1.47,0.0,1,G1,131.175,1.2719,35.0604,9.0,2.0,1.0,3.0,4.0,54.0,0.0,0.0,0.0,0.0,52.32000000000001,55.17891962637595,2.8288681349096856,83.12704561867443,1,7742,training
-E-778,tert-Amyl_Carbamate,"InChI=1S/C6H13NO2/c1-6(2,3)4-9-5(7)8/h4H2,1-3H3,(H2,7,8)",AFQYFVWMIRMBAE-UHFFFAOYSA-N,NC(=O)OCC(C)(C)C,-0.8,0.0,1,G1,131.175,1.1278,34.9904,9.0,2.0,1.0,3.0,1.0,54.0,0.0,0.0,0.0,0.0,52.32000000000001,55.17891962637594,3.394970924416841,104.11571282193988,1,7742,training
-E-779,Sorbitol,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2",FBPFZTCFMRRESA-UHFFFAOYSA-N,OCC(O)C(O)C(O)C(O)CO,1.09,0.5345248608577529,4,G4,182.172,-3.5854000000000004,38.198800000000006,12.0,6.0,6.0,6.0,5.0,74.0,0.0,0.0,0.0,0.0,121.38,69.32936411298864,3.9851644508585786,104.6059378176129,1,7742,training
-E-786,7-Methylpteridine,"InChI=1S/C7H6N4/c1-5-2-9-7-6(11-5)3-8-4-10-7/h2-4H,1H3",IQCHKMQERZPOIJ-UHFFFAOYSA-N,c1c(C)nc2cncnc2n1,0.06,0.0,1,G1,146.153,0.7282199999999999,39.865000000000016,11.0,4.0,0.0,4.0,0.0,54.0,2.0,0.0,0.0,2.0,51.56,63.35660168941483,2.8289012156206965,384.85228689314886,1,7742,training
-E-789,2-Methylthiopteridine,"InChI=1S/C7H6N4S/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3",XKENOTHGZDIXRS-UHFFFAOYSA-N,c1cnc2c(SC)ncnc2n1,-1.76,0.3025000000000001,2,G3,178.22,1.1416999999999995,46.909000000000006,12.0,5.0,0.0,5.0,1.0,60.0,2.0,0.0,0.0,2.0,51.56,73.47971171478007,2.790967029739264,398.0334383297276,1,7742,training
-E-791,Salicylaldehyde,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",SMQUZDBALVYZAC-UHFFFAOYSA-N,O=Cc(c(O)ccc1)c1,-0.86,0.26830069215,2,G3,122.12299999999996,1.2047,33.4943,9.0,2.0,1.0,2.0,1.0,46.0,1.0,0.0,0.0,1.0,37.3,52.75210108613335,3.147979130039752,217.91106510209755,1,7742,training
-E-793,Salicylamide,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)",SKZKKFZAGNVIMN-UHFFFAOYSA-N,O=C(N)c(c(O)ccc1)c1,-1.76,0.0608643608909062,5,G5,137.13799999999998,0.4911,36.62470000000002,10.0,2.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,63.32000000000001,58.09199178314606,3.1529414466808685,257.53794892648057,1,7742,training
-E-794,4-Phenylsemicarbazide,"InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)",MOCKWYUCPREFCZ-UHFFFAOYSA-N,c1ccccc1NC(=O)NN,-2.33,0.0,1,G1,151.16899999999998,0.6818,42.7838,11.0,2.0,3.0,4.0,1.0,58.0,1.0,0.0,0.0,1.0,67.15,64.36761841840112,2.5793022920073194,234.70081897264765,1,7742,training
-E-797,2-Methylcyclohexanone,"InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3",LFSAPCRASZRSKS-UHFFFAOYSA-N,C1CCCC(C)C1=O,-0.94,0.0,1,G1,112.17199999999998,1.7656,32.63899999999998,8.0,1.0,0.0,1.0,0.0,46.0,0.0,1.0,1.0,1.0,17.07,50.08459466072373,2.392713577870926,96.55994821726516,1,7742,training
-E-798,n-Hexyl_Carbamate,"InChI=1S/C7H15NO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3,(H2,8,9)",ROASJEHPZNKHOF-UHFFFAOYSA-N,NC(=O)OCCCCCC,-1.92,0.0,1,G1,145.202,1.662,39.67740000000001,10.0,2.0,1.0,3.0,5.0,60.0,0.0,0.0,0.0,0.0,52.32000000000001,61.54386174077256,2.838589121813916,93.60689651177816,1,7742,training
-E-806,Cyclohexanol_Acetate,"InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3",YYLLIJHXUHJATK-UHFFFAOYSA-N,C1CCCCC1OC(=O)C,-1.67,0.0,1,G1,142.19799999999998,1.8822,38.639,10.0,2.0,0.0,2.0,1.0,58.0,0.0,1.0,1.0,1.0,26.3,61.56308200462722,2.191916391200333,114.42599881712918,1,7742,training
-E-809,m-Aminoacetophenone,"InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3",CKQHAYFOPRIUOM-UHFFFAOYSA-N,c1ccc(N)cc1C(=O)C,-1.28,0.1915716779,2,G3,135.166,1.4714,40.85890000000001,10.0,2.0,1.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,43.09,59.66270014534666,3.0698992657592745,255.1894333808838,1,7742,training
-E-817,Chloralose,"InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2",OJYGBLRPYBAHRT-UHFFFAOYSA-N,O(C(OC(C1O)C(O)CO)C1O2)C2C(Cl)(Cl)Cl,-1.84,0.0,1,G1,309.529,-0.4628999999999994,57.796400000000034,17.0,6.0,3.0,9.0,2.0,100.0,0.0,2.0,2.0,2.0,88.38000000000001,111.915319147301,2.0121307465624216,284.92430642566427,1,7742,training
-E-819,2-Chloroallyl_Diethyldithiocarbamate,"InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3",XJCLWVXTCRQIDI-UHFFFAOYSA-N,CCN(CC)C(=S)SCC(Cl)=C,-3.39,0.0201,2,G3,223.794,3.0988000000000016,62.97000000000003,12.0,2.0,0.0,4.0,4.0,70.0,0.0,0.0,0.0,0.0,3.24,89.14923296607671,3.7662844846674624,166.44079551951012,1,7742,training
-E-820,"2,4-Octadione","InChI=1S/C8H14O2/c1-3-4-5-8(10)6-7(2)9/h3-6H2,1-2H3",GJYXGIIWJFZCLN-UHFFFAOYSA-N,CCCCC(=O)CC(=O)C,-1.56,0.0,1,G1,142.19799999999998,1.7248,39.830000000000005,10.0,2.0,0.0,2.0,5.0,58.0,0.0,0.0,0.0,0.0,34.14,61.61689002869332,3.346959626471701,127.21928094887362,1,7742,training
-E-821,"3-Propyl-2,4-pentadione","InChI=1S/C8H14O2/c1-4-5-8(6(2)9)7(3)10/h8H,4-5H2,1-3H3",AQGSZYZZVTYOMQ-UHFFFAOYSA-N,CC(=O)C(CCC)C(=O)C,-0.88,0.0,1,G1,142.198,1.5807,39.760000000000005,10.0,2.0,0.0,2.0,4.0,58.0,0.0,0.0,0.0,0.0,34.14,61.61689002869332,3.981406257698735,124.19301755138515,1,7742,training
-E-822,"5,5-Dimethyl-2,4-hexadione","InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",LCLCVVVHIPPHCG-UHFFFAOYSA-N,CC(C)(C)C(=O)CC(=O)C,-1.63,0.0,1,G1,142.19799999999998,1.5807,39.760000000000005,10.0,2.0,0.0,2.0,2.0,58.0,0.0,0.0,0.0,0.0,34.14,61.61689002869332,3.990751354466562,151.13075145540296,1,7742,training
-E-829,n-Heptyl_Carbamate,"InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3,(H2,9,10)",AXMPFOXRWZXZFA-UHFFFAOYSA-N,NC(=O)OCCCCCCC,-2.62,0.0,1,G1,159.22899999999998,2.0521000000000003,44.29440000000002,11.0,2.0,1.0,3.0,6.0,66.0,0.0,0.0,0.0,0.0,52.32000000000001,67.90880385516917,2.849761282233442,104.26518047667868,1,7742,training
-E-843,l-Camphoronic_Acid,"InChI=1S/C9H14O6/c1-8(2,6(12)13)9(3,7(14)15)4-5(10)11/h4H2,1-3H3,(H,10,11)(H,12,13)(H,14,15)",MJCJFUJXVGIUOD-UHFFFAOYSA-N,OC(=O)CC(C)(C(=O)O)C(C)(C)C(=O)O,-0.29,0.0895,2,G3,218.205,0.6628,49.41240000000002,15.0,3.0,3.0,6.0,5.0,86.0,0.0,0.0,0.0,0.0,111.9,86.52605549972175,5.382759304174601,305.7244301608063,1,7742,training
-E-844,Ecgonine,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)",PHMBVCPLDPDESM-UHFFFAOYSA-N,C1C(N2C)CC(O)C(C(=O)O)C2C1,-0.02,0.0,1,G1,185.223,-0.0853999999999997,46.32260000000002,13.0,3.0,2.0,4.0,1.0,74.0,0.0,2.0,2.0,2.0,60.77,77.15694891058311,2.214593868963392,230.89970385530543,1,7742,training
-E-846,Thiofanox,"InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)",FZSVSABTBYGOQH-UHFFFAOYSA-N,O=C(ON=C(C(C)(C)C)CSC)NC,-1.62,0.0,1,G1,218.322,2.1075,60.81270000000004,14.0,4.0,1.0,5.0,3.0,82.0,0.0,0.0,0.0,0.0,50.69,89.45618846686443,4.411666570186102,221.34206892611425,1,7742,training
-E-847,n-Octyl_Carbamate,"InChI=1S/C9H19NO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H2,10,11)",YPNZTHVEMNUDND-UHFFFAOYSA-N,CCCCCCCCOC(=O)N,-3.3,0.0,1,G1,173.256,2.4422,48.91140000000002,12.0,2.0,1.0,3.0,7.0,72.0,0.0,0.0,0.0,0.0,52.32,74.27374596956577,2.86138733944056,115.09616281328596,1,7742,training
-E-848,Chlordene,"InChI=1S/C10H6Cl6/c11-6-7(12)9(14)5-3-1-2-4(5)8(6,13)10(9,15)16/h1-2,4-5H,3H2",XCJXQCUJXDUNDN-UHFFFAOYSA-N,ClC1=C(Cl)C(Cl)(C2(Cl)Cl)C3CC=CC3C12Cl,-5.64,0.125,2,G3,338.876,5.024200000000001,71.07400000000001,16.0,0.0,0.0,6.0,0.0,88.0,0.0,1.0,3.0,3.0,0.0,123.44662789373284,2.322732831937334,438.5902084254824,1,7742,training
-E-849,1-Hydroxychlordene,"InChI=1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H",YQWCIPIEEBVRNY-UHFFFAOYSA-N,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-5.46,0.0,1,G1,354.8749999999999,3.995,72.4638,17.0,1.0,1.0,7.0,0.0,94.0,0.0,1.0,3.0,3.0,20.23,128.24086164592885,2.317184279672631,471.4165812524358,1,7742,training
-E-855,Sulfapyrazine,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)",YEAICDDXRUOCKJ-UHFFFAOYSA-N,c1cc(N)ccc1S(=O)(=O)Nc2cnccn2,-3.7,0.0,1,G1,250.283,0.8596000000000001,63.69490000000001,17.0,5.0,2.0,7.0,3.0,88.0,2.0,0.0,0.0,2.0,97.97,98.57832206048982,2.2855090743996462,595.9628413066204,1,7742,training
-E-863,Anethole,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",RUVINXPYWBROJD-UHFFFAOYSA-N,O(c(ccc(c1)C=CC)c1)C,-3.13,0.0,1,G1,148.20499999999998,2.728300000000001,47.70200000000003,11.0,1.0,0.0,1.0,2.0,58.0,1.0,0.0,0.0,1.0,9.23,67.31511377440602,2.8240417350315044,233.5546192881468,1,7742,training
-E-866,Dyphylline,"InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3",KSCFJBIXMNOVSH-UHFFFAOYSA-N,O=C(N(C(=O)C(N(C=N1)CC(O)CO)=C12)C)N2C,-0.17,0.1436,2,G3,254.246,-2.213099999999999,63.30760000000002,18.0,8.0,2.0,8.0,3.0,98.0,2.0,0.0,0.0,2.0,102.28,101.34730875133458,2.7364643675188978,696.1911960747241,1,7742,training
-E-870,Citral,"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3",WTEVQBCEXWBHNA-UHFFFAOYSA-N,O=CC=C(CCC=C(C)C)C,-2.06,0.0,1,G1,152.237,2.878000000000001,48.48600000000003,11.0,1.0,0.0,1.0,4.0,62.0,0.0,0.0,0.0,0.0,17.07,68.80604609307427,3.625759660368785,171.3117986128446,1,7742,training
-E-880,Sulfapyridine,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",GECHUMIMRBOMGK-UHFFFAOYSA-N,O=S(=O)(Nc(nccc1)c1)c(ccc(N)c2)c2,-2.7,0.6942778758457516,3,G4,249.295,1.4646,65.89990000000002,17.0,4.0,2.0,6.0,3.0,88.0,2.0,0.0,0.0,2.0,85.08,99.35867407954336,2.2855090743996462,594.3734869483202,1,7742,training
-E-885,Sulfisoxazole,"InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3",NHUHCSRWZMLRLA-UHFFFAOYSA-N,O=S(=O)(Nc(onc1C)c1C)c(ccc(N)c2)c2,-2.91,0.6023841520713065,3,G4,267.31,1.6744399999999997,67.63990000000003,18.0,5.0,2.0,7.0,3.0,96.0,2.0,0.0,0.0,2.0,98.22,104.83424387818272,2.327592361324992,659.3419266315426,1,7742,training
-E-888,Formetanate,"InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)",RMFNNCGOSPBBAD-UHFFFAOYSA-N,CNC(=O)Oc1cccc(N=CN(C)C)c1,-2.34,0.3949999999999999,2,G3,221.26,1.6262,63.36470000000004,16.0,3.0,1.0,5.0,3.0,86.0,1.0,0.0,0.0,1.0,53.93,94.7361993607022,2.745753924524217,388.5709943614489,1,7742,training
-E-892,Fensulfothion,"InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3",XDNBJTQLKCIJBV-UHFFFAOYSA-N,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O,-2.3,0.0559999999999998,2,G3,308.36100000000005,3.1003000000000016,76.93940000000003,18.0,5.0,0.0,7.0,7.0,102.0,1.0,0.0,0.0,1.0,44.760000000000005,115.35093168678956,2.809298823967879,436.8613640932748,1,7742,training
-E-907,Carbetamide,"InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)",AMRQXHFXNZFDCH-UHFFFAOYSA-N,CCNC(=O)C(C)OC(=O)Nc1ccccc1,-1.83,0.0,1,G1,236.271,1.7596999999999998,64.69140000000003,17.0,3.0,2.0,5.0,4.0,92.0,1.0,0.0,0.0,1.0,67.42999999999999,100.15736960268714,2.419926733388694,378.5969479612245,1,7742,training
-E-918,Acetyl_Sulfisoxazole,"InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3",JFNWFXVFBDDWCX-UHFFFAOYSA-N,c1cc(N)ccc1S(=O)(=O)N(C(=O)C)c2onc(C)c2C,-3.59,0.0,1,G1,309.34700000000004,1.61544,77.17720000000003,21.0,6.0,1.0,8.0,3.0,112.0,2.0,0.0,0.0,2.0,106.5,121.93562169361502,2.59573559639163,778.2477490728091,1,7742,training
-E-919,Medinoterb_Acetate,"InChI=1S/C13H16N2O6/c1-7-10(14(17)18)6-9(13(3,4)5)12(21-8(2)16)11(7)15(19)20/h6H,1-5H3",LWULXYSYLOIDQY-UHFFFAOYSA-N,CC(=O)Oc1c(N(=O)(=O))c(C)c(N(=O)(=O))cc1C(C)(C)C,-4.47,0.0,1,G1,296.27900000000005,3.034220000000001,74.49680000000002,21.0,6.0,0.0,8.0,3.0,114.0,1.0,0.0,0.0,1.0,112.58,120.56701669482344,3.878099778667233,630.5291477180688,1,7742,training
-E-923,Methyl_Laurate,"InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3",UQDUPQYQJKYHQI-UHFFFAOYSA-N,O=C(OC)CCCCCCCCCCC,-4.69,0.1243421450000004,2,G3,214.34899999999996,4.080300000000004,63.860000000000056,15.0,2.0,0.0,2.0,10.0,90.0,0.0,0.0,0.0,0.0,26.3,94.39362373013952,2.954539891476961,143.47137920080513,1,7742,training
-E-927,"2-Phenyl-3,1-benzoxazin-4-one",InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)17-14(15-13)10-6-2-1-3-7-10/h1-9H,GWDYJKXSUSPLEA-UHFFFAOYSA-N,c1ccc2C(=O)N=C(c3ccccc3)Oc2c1,-4.61,0.0,1,G1,223.231,2.8550000000000013,65.71500000000002,17.0,3.0,0.0,3.0,1.0,82.0,3.0,0.0,0.0,3.0,43.1,97.35614876229552,2.299992357076278,716.8737734683815,1,7742,training
-E-931,Gentisin,"InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3",XOXYHGOIRWABTC-UHFFFAOYSA-N,Oc1ccc2Oc3cc(OC)cc(O)c3C(=O)c2c1,-2.93,0.0,1,G1,258.229,2.3660000000000005,69.87160000000002,19.0,5.0,2.0,5.0,1.0,96.0,3.0,0.0,0.0,3.0,79.9,106.82802595531572,2.535625283895241,847.6893313378117,1,7742,training
-E-934,2-(4-Aminophenyl)-6-methyl-benzothiazole,"InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3",XRTJYEIMLZALBD-UHFFFAOYSA-N,N(c(c(S1)cc(c2)C)c2)=C1c(ccc(N)c3)c3,-3.68,0.0,1,G1,240.331,3.853920000000002,74.20540000000001,17.0,3.0,1.0,3.0,1.0,84.0,3.0,0.0,0.0,3.0,38.91,103.73500592006354,2.142938436784814,668.2549997559121,1,7742,training
-E-937,"DL-1,2-Diphenylethanol","InChI=1S/C14H14O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14-15H,11H2",GBGXVCNOKWAMIP-UHFFFAOYSA-N,OC(c(cccc1)c1)Cc(cccc2)c2,-2.52,0.0,1,G1,198.265,2.9627000000000008,61.54780000000004,15.0,1.0,1.0,1.0,3.0,76.0,2.0,0.0,0.0,2.0,20.23,90.01261530655025,2.0784516078094573,394.1985815306015,1,7742,training
-E-942,Anisomycin,"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3",YKJYKKNCCRKFSL-UHFFFAOYSA-N,COc2ccc(CC1NCC(O)C1OC(C)=O)cc2,-1.61,0.0,1,G1,265.309,0.5020999999999994,70.04950000000004,19.0,5.0,2.0,5.0,4.0,104.0,1.0,1.0,1.0,2.0,67.78999999999999,112.07781737600222,2.0154233929330507,431.57703411778425,1,7742,training
-E-948,Liothyronine,"InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)",AUYYCJSJGJYCDS-UHFFFAOYSA-N,NC(Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2)C(O)=O,-5.22,0.0,1,G1,650.9760000000001,3.952700000000001,112.089,23.0,4.0,3.0,8.0,5.0,122.0,2.0,0.0,0.0,2.0,92.78,173.5722635628371,2.259938325868832,728.4921149657532,1,7742,training
-E-956,Acetohexamide,"InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)",VGZSUPCWNCWDAN-UHFFFAOYSA-N,O=C(NC(CCCC1)C1)NS(=O)(=O)c(ccc(c2)C(=O)C)c2,-2.06,0.0,1,G1,324.4020000000001,2.2098000000000004,82.17270000000003,22.0,4.0,2.0,7.0,4.0,120.0,1.0,1.0,1.0,2.0,92.34,129.89359545525593,1.9983584904180296,646.6249497468593,1,7742,training
-E-969,Triflupromazine,"InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3",XSCGXQMFQXDFCW-UHFFFAOYSA-N,CN(C)CCCN2c1ccccc1Sc3ccc(C(F)(F)F)cc23,-5.3,0.0,1,G1,352.42500000000007,5.259800000000004,92.18600000000004,24.0,3.0,0.0,6.0,4.0,128.0,2.0,0.0,1.0,3.0,6.48,143.8117024329621,1.99081691159942,728.4440792646118,1,7742,training
-E-970,Piperine,"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2",MXXWOMGUGJBKIW-UHFFFAOYSA-N,O=C(N(CCCC1)C1)C=CC=Cc(ccc(OCO2)c23)c3,-3.46,0.0,1,G1,285.343,2.997200000000002,81.17000000000004,21.0,3.0,0.0,4.0,3.0,110.0,1.0,1.0,2.0,3.0,38.77,124.2033442356936,1.5596547149797813,571.3979945235308,1,7742,training
-E-985,Mepazine,"InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3",CBHCDHNUZWWAPP-UHFFFAOYSA-N,c1ccc2Sc3ccccc3N(CC4CN(C)CCC4)c2c1,-4.74,0.0,1,G1,310.46600000000007,4.631100000000004,94.23400000000004,22.0,3.0,0.0,3.0,2.0,114.0,2.0,1.0,2.0,4.0,6.48,136.67420718505076,1.681833200918153,624.4896887450094,1,7742,training
-E-993,Methoprene,"InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3",NFGXHKASABOEEW-UHFFFAOYSA-N,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,-5.19,0.0,1,G1,310.47800000000007,5.062000000000006,92.84500000000008,22.0,3.0,0.0,3.0,10.0,128.0,0.0,0.0,0.0,0.0,35.53,136.31761558165755,4.052073192620189,378.1415344089713,1,7742,training
-E-998,Cinmetacin,"InChI=1S/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)",NKPPORKKCMYYTO-UHFFFAOYSA-N,c1c(OC)cc2c(CC(=O)O)c(C)n(C(=O)C=Cc3ccccc3)c2c1,-5.54,0.0,1,G1,349.386,3.939020000000003,100.66930000000002,26.0,4.0,1.0,5.0,5.0,132.0,3.0,0.0,0.0,3.0,68.53,150.68510871528824,2.0965375321775315,999.7730262931055,1,7742,training
-E-999,Permethrin,"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3",RLLPVAHGXHCWKJ-UHFFFAOYSA-N,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc3cccc(Oc2ccccc2)c3,-6.29,0.7599999999999998,2,G2,391.2940000000001,6.113300000000004,103.30400000000002,26.0,3.0,0.0,5.0,6.0,136.0,2.0,1.0,1.0,3.0,35.53,163.07268718223784,1.5921835455133286,811.0157196010404,1,7742,training
-E-1001,Pericyazine,"InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2",LUALIOATIOESLM-UHFFFAOYSA-N,c1ccc2Sc3ccc(C(#N))cc3N(CCCN4CCC(O)CC4)c2c1,-3.98,0.0,1,G1,365.5020000000001,4.007780000000002,105.02580000000005,26.0,5.0,1.0,5.0,4.0,134.0,2.0,1.0,2.0,4.0,50.5,158.59090484750874,1.5185917678650596,824.2461695923864,1,7742,training
-E-1007,Noscapine,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3",AKNNEGZIBPJZJG-UHFFFAOYSA-N,COc2ccc1C(OC(=O)c1c2OC)C4N(C)CCc5cc3OCOc3c(OC)c45,-3.14,0.41645,2,G3,413.4260000000003,2.881800000000001,105.89450000000004,30.0,8.0,0.0,8.0,4.0,158.0,2.0,0.0,3.0,5.0,75.69000000000001,173.72305215622788,1.685229023858012,1034.8766093427323,1,7742,training
-E-1011,Phenothrin,"InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3",SBNFWQZLDJGRLK-UHFFFAOYSA-N,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C,-5.24,1.15895,2,G2,350.4580000000001,5.760500000000005,102.94600000000004,26.0,3.0,0.0,3.0,6.0,136.0,2.0,1.0,1.0,3.0,35.53,155.19603895726777,1.5921835455133282,801.212460490083,1,7742,training
-E-1013,Thiopropazate,"InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3",AIUHRQHVWSUTGJ-UHFFFAOYSA-N,CC(=O)OCCN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4,-4.7,0.0,1,G1,446.01600000000025,4.513500000000004,123.15300000000003,30.0,6.0,0.0,7.0,7.0,160.0,2.0,1.0,2.0,4.0,36.02,187.4721428692729,1.3073080351344697,886.5019796259413,1,7742,training
-E-1026,ethylbenzene,"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",YNQLUTRBYVCPMQ-UHFFFAOYSA-N,c1ccccc1CC,-2.77,0.0301260579600668,3,G5,106.168,2.249000000000001,35.82,8.0,0.0,0.0,0.0,1.0,42.0,1.0,0.0,0.0,1.0,0.0,50.16128734829018,2.8320858350070903,141.38429890473827,1,7742,training
-E-1036,naphthacene,InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H,IFLREYGFSNHWGE-UHFFFAOYSA-N,c(c(cc(c1ccc2)c2)cc(c3ccc4)c4)(c1)c3,-8.6,0.2224935704439312,3,G5,228.294,5.146200000000003,78.96000000000004,18.0,0.0,0.0,0.0,0.0,84.0,4.0,0.0,0.0,4.0,0.0,105.47639671470262,2.1970695771462627,728.2526221384026,1,7742,training
-E-1038,"1,7-phenantroline",InChI=1S/C12H8N2/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11/h1-8H,YUFRAQHYKKPYLH-UHFFFAOYSA-N,c1ccc2ccc3nccnc3c2c1,-2.68,0.0,1,G1,180.21,2.7830000000000013,57.04400000000003,14.0,2.0,0.0,2.0,0.0,66.0,3.0,0.0,0.0,3.0,25.78,81.2340281448604,2.6103186874159423,547.2925174892929,1,7742,training
-E-1042,tetrachloromethane,"InChI=1S/CCl4/c2-1(3,4)5",VZGDMQKNWNREIO-UHFFFAOYSA-N,ClC(Cl)(Cl)Cl,-2.31,0.0422162878591804,4,G5,153.823,2.5529,26.143,5.0,0.0,0.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,49.952315935356246,3.0237157840738176,19.11941547876375,1,7742,training
-E-1060,pentachlorobenzene,InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,CEOCDNVZRAIOQZ-UHFFFAOYSA-N,c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-5.65,0.2258230428159768,3,G5,250.339,4.9536,51.492,11.0,0.0,0.0,5.0,0.0,60.0,1.0,0.0,0.0,1.0,0.0,88.94773425390531,3.455546483817784,267.2643837476986,1,7742,training
-E-1062,4-chlorobiphenyl,InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,FPWNLURCHDRMHC-UHFFFAOYSA-N,c1ccccc1c2ccc(Cl)cc2,-5.2,0.0300738350656438,3,G5,188.657,4.007000000000002,56.88800000000003,13.0,0.0,0.0,1.0,1.0,64.0,2.0,0.0,0.0,2.0,0.0,82.79176355244266,2.4238559727704247,375.62904776215686,1,7742,training
-E-1064,"2,2',5-PCB",InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H,DCMURXAZTZQAFB-UHFFFAOYSA-N,c1cccc(Cl)c1c2c(Cl)ccc(Cl)c2,-6.02,0.1055999999999999,2,G3,257.547,5.313800000000002,66.90800000000002,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.635165317750569,491.9759470533523,1,7742,training
-E-1067,"2,2',5,6'-PCB",InChI=1S/C12H6Cl4/c13-7-4-5-9(14)8(6-7)12-10(15)2-1-3-11(12)16/h1-6H,SFTUSTXGTCCSHX-UHFFFAOYSA-N,c1c(Cl)ccc(Cl)c1c2c(Cl)cccc2Cl,-6.8,0.0060500000000001,2,G3,291.992,5.967200000000002,71.918,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.7162794101137435,514.2871240740591,1,7742,training
-E-1077,"2,3-dimethylbutanol","InChI=1S/C6H14O/c1-5(2)6(3)4-7/h5-7H,4H2,1-3H3",SXSWMAUXEHKFGX-UHFFFAOYSA-N,CC(C)C(C)CO,-0.39,0.01005,2,G3,102.177,1.2708,31.087799999999984,7.0,1.0,1.0,1.0,2.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,3.1442082073698243,41.444678358882754,1,7742,training
-E-1101,cinnamic_acid,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",WBYWAXJHAXSJNI-UHFFFAOYSA-N,O=C(O)C=Cc(cccc1)c1,-2.48,0.0,1,G1,148.161,1.7844,43.11180000000002,11.0,1.0,1.0,2.0,2.0,56.0,1.0,0.0,0.0,1.0,37.3,64.79238228274231,2.7217735540687813,262.1510390605948,1,7742,training
-E-1106,ethyl_propionate,"InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3",FKRCODPIKNYEAC-UHFFFAOYSA-N,O=C(OCC)CC,-0.66,0.0352062439499999,2,G3,102.133,0.9595,26.923999999999985,7.0,2.0,0.0,2.0,2.0,42.0,0.0,0.0,0.0,0.0,26.3,43.47408681496663,3.002590528674132,59.10049400592805,1,7742,training
-E-1116,anisole,"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",RDOXTESZEPMUJZ-UHFFFAOYSA-N,c1ccccc1OC,-1.85,0.0924669100849582,3,G5,108.14,1.6952,32.99399999999999,8.0,1.0,0.0,1.0,1.0,42.0,1.0,0.0,0.0,1.0,9.23,48.90989046340046,2.8320858350070903,145.73281445033504,1,7742,training
-E-1118,2-butoxyethanol,"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",POAOYUHQDCAZBD-UHFFFAOYSA-N,CCCCOCCO,-0.42,0.67375,2,G2,118.176,0.7953999999999999,32.81279999999998,8.0,2.0,1.0,2.0,5.0,50.0,0.0,0.0,0.0,0.0,29.46,50.47174058151548,2.53006045688352,31.509775004326936,1,7742,training
-E-1123,salicylic_acid,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",YGSDEFSMJLZEOE-UHFFFAOYSA-N,O=C(O)c(c(O)ccc1)c1,-1.82,0.0369715036778176,4,G5,138.122,1.0903999999999998,35.066100000000006,10.0,2.0,2.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,57.53,57.54633483832936,3.1529414466808685,254.78306142431708,1,7742,training
-E-1127,p-chlorobenzoic_acid,"InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",XRHGYUZYPHTUJZ-UHFFFAOYSA-N,O=C(O)c(ccc(c1)Cl)c1,-3.31,0.0137,2,G3,156.56799999999998,2.0382,38.41130000000001,10.0,1.0,1.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,37.3,63.05536731301502,3.003400684579817,240.28794892648057,1,7742,training
-E-1129,hexylamine,"InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3",BMVXCPBXGZKUPN-UHFFFAOYSA-N,CCCCCCN,-1.1,0.4426154252655982,4,G5,101.193,1.5254,33.19639999999998,7.0,1.0,1.0,1.0,4.0,44.0,0.0,0.0,0.0,0.0,26.02,45.9038522968253,2.447472887876344,23.36099039894992,1,7742,training
-E-1130,n-octylamine,"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",IOQPZZOEVPZRBK-UHFFFAOYSA-N,CCCCCCCCN,-2.75,0.0856187848096471,3,G5,129.247,2.3056,42.430400000000006,9.0,1.0,1.0,1.0,6.0,56.0,0.0,0.0,0.0,0.0,26.02,58.63373652561853,2.595082706793886,37.83229392178728,1,7742,training
-E-1171,4-nitrobenzoic_acid,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",OTLNPYWUJOZPPA-UHFFFAOYSA-N,O=C(O)c(ccc(N(=O)=O)c1)c1,-2.8,0.120996846636078,5,G5,167.12,1.293,40.05570000000001,12.0,3.0,1.0,5.0,2.0,62.0,1.0,0.0,0.0,1.0,80.44,67.40507680863315,3.0061498337295456,283.68319020476093,1,7742,training
-E-1183,fenitrothion,"InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3",ZNOLGFHPUIJIMJ-UHFFFAOYSA-N,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,-4.04,0.1794359124218633,3,G5,277.238,2.7993200000000007,66.76440000000001,17.0,6.0,0.0,8.0,5.0,94.0,1.0,0.0,0.0,1.0,70.83000000000001,103.8997689769202,2.9896494871249084,470.4540594465827,1,7742,training
-E-1187,4-chloroacetanilide,"InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)",GGUOCFNAWIODMF-UHFFFAOYSA-N,O=C(Nc(ccc(c1)Cl)c1)C,-2.84,0.04,2,G3,169.61099999999996,2.2984,45.75570000000002,11.0,1.0,1.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,29.1,70.17593785882366,2.736298072105655,255.2994975838911,1,7742,training
-E-1188,4-nitroacetanilide,"InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)",NQRLPDFELNCFHW-UHFFFAOYSA-N,O=C(Nc(ccc(c1)N(=O)=O)c1)C,-2.69,0.4957764370717465,3,G5,180.163,1.5532,47.400100000000016,13.0,3.0,1.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,72.24000000000001,74.52564735444179,2.809454194164694,331.74730523753374,1,7742,training
-E-1200,coniine,"InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3",QBBKKFZGCDJDQK-UHFFFAOYSA-N,N(C(CCC1)CC)C1,-1.5,0.0,1,G1,113.204,1.5385,35.9327,8.0,1.0,1.0,1.0,1.0,48.0,0.0,1.0,1.0,1.0,12.03,51.472934744288,2.125016255414672,55.4071655715584,1,7742,training
-E-1202,tetrachloroguaiacol,"InChI=1S/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3",YZZVKLJKDFFSFL-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c(Cl)c(O)c1OC,-4.02,0.3874500000000003,2,G3,261.919,4.0144,54.69880000000001,13.0,2.0,1.0,6.0,1.0,72.0,1.0,0.0,0.0,1.0,29.46,94.91718912312317,3.563757676047912,321.83115827664017,1,7742,training
-E-1205,L-Asparagine,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)",DCXYFEDJOCDNAF-UHFFFAOYSA-N,O=C(O)C(N)CC(=O)N,-0.74,0.0808579109346308,4,G5,132.119,-1.7262999999999993,29.422600000000003,9.0,3.0,3.0,5.0,3.0,52.0,0.0,0.0,0.0,0.0,106.40999999999998,51.631136717328346,3.632432151939845,133.77443751081734,1,7742,training
-E-1216,7-Methylthiopteridine,"InChI=1S/C7H6N4S/c1-12-6-3-9-7-5(11-6)2-8-4-10-7/h2-4H,1H3",PWBADUKEIVQTGV-UHFFFAOYSA-N,c1c(SC)nc2cncnc2n1,-1.55,0.0,1,G1,178.22,1.1417,46.90900000000002,12.0,5.0,0.0,5.0,1.0,60.0,2.0,0.0,0.0,2.0,51.56,73.47971171478007,2.6739964627615644,403.2834383297276,1,7742,training
-E-1224,"6-Methyl-2,4-heptadione","InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3",IGMOYJSFRIASIE-UHFFFAOYSA-N,CC(C)CC(=O)CC(=O)C,-1.6,0.0,1,G1,142.19799999999998,1.5807,39.760000000000005,10.0,2.0,0.0,2.0,4.0,58.0,0.0,0.0,0.0,0.0,34.14,61.61689002869332,3.543995267847109,136.1930175513852,1,7742,training
-E-1240,Dimethyl_Carbate,"InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3",VGQLNJWOULYVFV-UHFFFAOYSA-N,C1=CC(C2)C(C(=O)OC)C(C(=O)OC)C12,-1.2,0.0,1,G1,210.229,0.7706999999999999,51.74900000000003,15.0,4.0,0.0,4.0,2.0,82.0,0.0,1.0,2.0,2.0,52.60000000000001,88.23754149165421,2.239559487959461,290.5496111291175,1,7742,training
-E-1241,Phenbutamide,"InChI=1S/C11H16N2O3S/c1-2-3-9-12-11(14)13-17(15,16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)",AFOGBLYPWJJVAL-UHFFFAOYSA-N,c1ccccc1S(=O)(=O)NC(=O)NCCCC,-3.05,0.0,1,G1,256.32699999999994,1.4746,65.07020000000003,17.0,3.0,2.0,6.0,5.0,94.0,1.0,0.0,0.0,1.0,75.27,101.27813605115496,2.588212768108255,456.8647044109757,1,7742,training
-E-1244,Quinhydrone,"InChI=1S/C12H10O4/c13-8-3-5-12(16,6-4-8)10-7-9(14)1-2-11(10)15/h1-7,14-16H",KKIYXTAGNVTYLV-UHFFFAOYSA-N,O=C1C=CC(c2cc(ccc2O)O)(C=C1)O,-1.73,0.0,1,G1,218.20800000000003,0.9804999999999996,56.95540000000002,16.0,4.0,3.0,4.0,1.0,82.0,1.0,0.0,1.0,2.0,77.76,91.78024194461068,2.516042509829092,483.740266338256,1,7742,training
-E-1247,Benfluralin,"InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3",SMDHCQAYESWHAE-UHFFFAOYSA-N,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-5.53,1.1789648152322256,3,G4,335.28200000000004,4.148200000000004,77.54780000000001,23.0,5.0,0.0,10.0,7.0,128.0,1.0,0.0,0.0,1.0,89.51999999999998,129.54838924425488,3.638721512977346,569.6129198986837,1,7742,training
-E-1251,Benzoin,InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,FCJSHPDYVMKCHI-UHFFFAOYSA-N,c1ccccc1C(=O)Oc2ccccc2,-2.85,0.0,1,G1,198.221,2.905800000000001,57.84250000000002,15.0,2.0,0.0,2.0,2.0,74.0,2.0,0.0,0.0,2.0,26.3,88.12850676950826,2.116421993117775,434.6078366577884,1,7742,training
-E-1261,Dienestrol,"InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,17-20H,1-2H2",UBEHJDYYBJLBAZ-UHFFFAOYSA-N,c1cc(O)ccc1C(C=C)C(C=C)c2ccc(O)cc2,-4.95,0.0,1,G1,266.34,4.337200000000004,82.08960000000003,20.0,2.0,2.0,2.0,5.0,102.0,2.0,0.0,0.0,2.0,40.46,118.88741145196418,2.366450641259731,526.3202167358058,1,7742,training
-E-1268,Ethyl_Biscoumacetate,"InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3",JCLHQFUTFHUXNN-UHFFFAOYSA-N,c1ccc2OC(=O)C(C(C(=O)OCC)C3=C(O)c4ccccc4OC3=O)=C(O)c2c1,-3.66,0.1149999999999999,2,G3,408.3620000000001,3.005600000000001,106.77360000000004,30.0,8.0,2.0,8.0,4.0,152.0,4.0,0.0,0.0,4.0,127.18000000000002,168.10780752866614,2.0893836866240267,1296.934232507448,1,7742,training
-E-1273,benzocaine,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",BLFLLBZGZJTVJG-UHFFFAOYSA-N,O=C(OCC)c(ccc(N)c1)c1,-2.32,0.1794446499620426,5,G5,165.19199999999998,1.4455,46.81090000000002,12.0,3.0,1.0,3.0,2.0,64.0,1.0,0.0,0.0,1.0,52.32,71.14118748925016,2.753742758109602,266.36195376207496,1,7742,training
-E-1274,acetylsalicylic_acid,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",BSYNRYMUTXBXSQ-UHFFFAOYSA-N,O=C(Oc(c(ccc1)C(=O)O)c1)C,-1.72,0.0685996885019528,4,G5,180.159,1.3100999999999998,44.71030000000002,13.0,3.0,1.0,4.0,2.0,68.0,1.0,0.0,0.0,1.0,63.60000000000001,74.75705264447721,3.043527354634101,343.22286772671646,1,7742,training
-E-1280,phenytoin,"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",CXOFVDLJLONNDW-UHFFFAOYSA-N,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,-3.99,0.0887733203164103,5,G5,252.273,1.7695999999999998,70.33840000000004,19.0,2.0,2.0,4.0,2.0,94.0,2.0,1.0,1.0,3.0,58.2,110.00026108252524,2.2308361050041703,583.608538383389,1,7742,training
-E-1289,prostaglandin_E2,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)",XEYBRNLFEZDVAW-UHFFFAOYSA-N,CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,-2.47,0.0,1,G1,352.4710000000001,3.251100000000002,97.14340000000004,25.0,4.0,3.0,5.0,12.0,142.0,0.0,1.0,1.0,1.0,94.83,149.99385944014293,2.4772080498794105,468.7069712765646,1,7742,training
-F-2,4-[(10-Methyl-9-anthryl)methyl]morpholine,"InChI=1S/C20H21NO/c1-15-16-6-2-4-8-18(16)20(14-21-10-12-22-13-11-21)19-9-5-3-7-17(15)19/h2-9H,10-14H2,1H3",CSRINNLYWLVQQE-UHFFFAOYSA-N,CC1=C2C=CC=CC2=C(CN2CCOCC2)C2=C1C=CC=C2,-4.4,0.0,1,G1,291.3939999999999,4.133620000000003,92.28700000000003,22.0,2.0,0.0,2.0,2.0,112.0,3.0,1.0,1.0,4.0,12.47,130.85193261552809,1.940227805611186,761.4148368204549,1,7742,training
-F-12,"5-Phenylcyclohexane-1,3-dione","InChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2",UPPYKNLSSLIIAZ-UHFFFAOYSA-N,O=C1CC(=O)CC(C2=CC=CC=C2)C1,-2.51,0.0,1,G1,188.226,2.0923,53.04800000000003,14.0,2.0,0.0,2.0,1.0,72.0,1.0,1.0,1.0,2.0,34.14,82.93826885243492,2.189282688731858,337.8442955973681,1,7742,training
-F-15,"N,N-dichloro-4-methylbenzenesulfonamide","InChI=1S/C7H7Cl2NO2S/c1-6-2-4-7(5-3-6)13(11,12)10(8)9/h2-5H,1H3",ARGDYOIRHYLIMT-UHFFFAOYSA-N,CC1=CC=C(S(=O)(=O)N(Cl)Cl)C=C1,-3.51,0.0219999999999997,2,G3,240.111,2.2933200000000005,51.90980000000002,13.0,2.0,0.0,6.0,2.0,72.0,1.0,0.0,0.0,1.0,37.38,87.1468289153814,3.1701177036068136,385.4584986761165,1,7742,training
-F-16,"2-(2,4,6-trichlorophenoxy)acetic acid","InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)",KZDCLQBOHGBWOI-UHFFFAOYSA-N,O=C(O)COC1=C(Cl)C=C(Cl)C=C1Cl,-3.23,0.1083499999999999,2,G3,255.484,3.1102000000000007,54.602800000000016,14.0,2.0,1.0,6.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,95.14038711068184,2.9081717759880226,341.8442913293867,1,7742,training
-F-17,1-ethyl-3-oxo-1~{H}-2-benzofuran-5-carbonitrile,"InChI=1S/C11H9NO2/c1-2-10-8-4-3-7(6-12)5-9(8)11(13)14-10/h3-5,10H,2H2,1H3",RICNCRLQCBWINE-UHFFFAOYSA-N,CCC1OC(=O)C2=C1C=CC(C#N)=C2,-2.31,0.0,1,G1,187.198,2.17978,49.60450000000002,14.0,3.0,0.0,3.0,1.0,70.0,1.0,0.0,1.0,2.0,50.09,81.91792954897012,2.526708613655213,431.40393886846846,1,7742,training
-F-22,Butyl 4-aminobenzoate,"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3",IUWVALYLNVXWKX-UHFFFAOYSA-N,CCCCOC(=O)C1=CC=C(N)C=C1,-3.06,0.1449338706962593,4,G5,193.246,2.2257,56.04490000000003,14.0,3.0,1.0,3.0,4.0,76.0,1.0,0.0,0.0,1.0,52.32,83.87107171804337,2.4810725342253392,292.66077056340794,1,7742,training
-F-26,"3-methyl-1-benzothiophene 1,1-dioxide","InChI=1S/C9H8O2S/c1-7-6-12(10,11)9-5-3-2-4-8(7)9/h2-6H,1H3",DCAZNDCIMXHKOS-UHFFFAOYSA-N,CC1=CS(=O)(=O)C2=C1C=CC=C2,-2.67,0.0,1,G1,180.228,1.8347,47.278800000000025,12.0,2.0,0.0,3.0,0.0,62.0,1.0,0.0,1.0,2.0,34.14,71.4561936587599,2.856172547684259,455.17180891040334,1,7742,training
-F-33,"2,3-dimethylquinolin-8-ol","InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)12-8(7)2/h3-6,13H,1-2H3",ZBLCWYDHYTWUSK-UHFFFAOYSA-N,CC1=CC2=CC=CC(O)=C2N=C1C,-3.32,0.0,1,G1,173.21499999999995,2.557240000000001,52.88180000000003,13.0,2.0,1.0,2.0,0.0,66.0,2.0,0.0,0.0,2.0,33.120000000000005,76.85683361316791,2.885144967316768,462.842086728023,1,7742,training
-F-36,"9H-Pyrido[3,4-B]indole","InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H",AIFRHYZBTHREPW-UHFFFAOYSA-N,C1=CC2=C(C=C1)C1=C(C=NC=C1)N2,-3.73,0.0,1,G1,168.199,2.7161,53.59970000000001,13.0,1.0,1.0,2.0,0.0,62.0,3.0,0.0,0.0,3.0,28.68,75.2235405849282,2.642438259907001,515.8499381135529,1,7742,training
-F-37,"N,N-dibromobenzenesulfonamide","InChI=1S/C6H5Br2NO2S/c7-9(8)12(10,11)6-4-2-1-3-5-6/h1-5H",OTVPURYEWXIAKH-UHFFFAOYSA-N,O=S(=O)(C1=CC=CC=C1)N(Br)Br,-3.28,0.0,1,G1,314.986,2.2971000000000004,53.32080000000001,12.0,2.0,0.0,6.0,2.0,66.0,1.0,0.0,0.0,1.0,37.38,88.10739348868358,3.16629713733958,349.0706517015425,1,7742,training
-F-42,"3,9-di(propan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane","InChI=1S/C13H24O4/c1-9(2)11-14-5-13(6-15-11)7-16-12(10(3)4)17-8-13/h9-12H,5-8H2,1-4H3",NEBWHJITDZAZPU-UHFFFAOYSA-N,CC(C)C1OCC2(CO1)COC(C(C)C)OC2,-3.11,0.0,1,G1,244.331,2.0306,63.49300000000005,17.0,4.0,0.0,4.0,2.0,100.0,0.0,2.0,2.0,2.0,36.92,103.56107501155788,1.8395350525623635,206.29424230443144,1,7742,training
-F-43,"1,3,5-Trimethoxybenzene","InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3",LKUDPHPHKOZXCD-UHFFFAOYSA-N,COC1=CC(OC)=CC(OC)=C1,-2.68,0.0,1,G1,168.19199999999998,1.7124,46.09800000000003,12.0,3.0,0.0,3.0,3.0,66.0,1.0,0.0,0.0,1.0,27.69,71.86686515120742,3.011257354290591,202.71789302834415,1,7742,training
-F-48,3-(2-oxopyridin-1-yl)propanoic acid,"InChI=1S/C8H9NO3/c10-7-3-1-2-5-9(7)6-4-8(11)12/h1-3,5H,4,6H2,(H,11,12)",FGXRKDZZPDMPAQ-UHFFFAOYSA-N,O=C(O)CCN1C=CC=CC1=O,-0.6,0.0,1,G1,167.164,0.3229999999999999,42.95480000000002,12.0,3.0,1.0,4.0,3.0,64.0,1.0,0.0,0.0,1.0,59.3,69.07312688251217,2.697082485062572,329.0748996548373,1,7742,training
-F-54,"(6-nitro-1,3-benzodioxol-5-yl)methanol","InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2",XSKQKDTZQNFCCB-UHFFFAOYSA-N,C1OC2=C(O1)C=C(C(=C2)CO)[N+](=O)[O-],-3.06,0.0,1,G1,197.146,0.8157999999999999,45.14220000000002,14.0,5.0,1.0,6.0,2.0,74.0,1.0,0.0,1.0,2.0,81.83,78.8297561284705,2.540229729128903,389.5631830986654,1,7742,training
-F-59,"1,1-dimethyl-3-oxo-2-benzofuran-5-carbonitrile","InChI=1S/C11H9NO2/c1-11(2)9-4-3-7(6-12)5-8(9)10(13)14-11/h3-5H,1-2H3",SHMZHRUWYIKGBF-UHFFFAOYSA-N,CC1(C)OC(=O)C2=C1C=CC(C#N)=C2,-2.91,0.0,1,G1,187.198,1.96378,49.59850000000003,14.0,3.0,0.0,3.0,0.0,70.0,1.0,0.0,1.0,2.0,50.09,81.91792954897012,2.64865280205476,454.8456027322138,1,7742,training
-F-62,7-prop-2-enylquinazolin-8-ol,"InChI=1S/C11H10N2O/c1-2-3-8-4-5-9-6-12-7-13-10(9)11(8)14/h2,4-7,14H,1,3H2",RSUANXGCNJOXOI-UHFFFAOYSA-N,C=CCC1=CC=C2C=NC=NC2=C1O,-3.62,0.0,1,G1,186.214,2.0639,55.10380000000003,14.0,3.0,1.0,3.0,2.0,70.0,2.0,0.0,0.0,2.0,46.010000000000005,81.75182067632677,2.6803956725095546,479.6712678948352,1,7742,training
-F-67,10H-Phenothiazine,"InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H",WJFKNYWRSNBZNX-UHFFFAOYSA-N,C1=CC2=C(C=C1)SC1=C(C=CC=C1)N2,-5.59,0.4753713593526444,3,G5,199.278,3.894800000000002,60.289700000000025,14.0,2.0,1.0,2.0,0.0,68.0,2.0,0.0,1.0,3.0,12.03,87.15563838100506,2.124918321677156,391.7528748573925,1,7742,training
-F-70,"1-Methyl-9H-pyrido[3,4-b]indole","InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3",PSFDQSOCUJVVGF-UHFFFAOYSA-N,CC1=NC=CC2=C1NC1=C2C=CC=C1,-3.79,0.0,1,G1,182.226,3.0245200000000008,58.33670000000002,14.0,1.0,1.0,2.0,0.0,68.0,3.0,0.0,0.0,3.0,28.68,81.58848269932481,2.632728847245612,607.8208026305191,1,7742,training
-F-72,"3,3-diethylpiperidine-2,6-dione","InChI=1S/C9H15NO2/c1-3-9(4-2)6-5-7(11)10-8(9)12/h3-6H2,1-2H3,(H,10,11,12)",CKCSUNHTSMNWOK-UHFFFAOYSA-N,CCC1(CC)CCC(=O)NC1=O,-4.53,0.0,1,G1,169.224,1.2293999999999998,45.39870000000002,12.0,2.0,1.0,3.0,2.0,68.0,0.0,1.0,1.0,1.0,46.17,72.52586317316877,2.770404971927327,206.57407497429568,1,7742,training
-F-73,ethyl 2-sulfanylidene-1~{H}-pyrimidine-5-carboxylate,"InChI=1S/C7H8N2O2S/c1-2-11-6(10)5-3-8-7(12)9-4-5/h3-4H,2H2,1H3,(H,8,9,12)",XNHZQTRMBMPMTM-UHFFFAOYSA-N,CCOC(=O)C1=CNC(=S)N=C1,-1.74,0.0,1,G1,184.22,1.31589,45.378200000000014,12.0,4.0,1.0,5.0,2.0,64.0,1.0,0.0,0.0,1.0,54.98,74.59937300133532,2.8227171636208075,313.9283027025974,1,7742,training
-F-74,"Dibenzothiophene 5,5-dioxide",InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H,IKJFYINYNJYDTA-UHFFFAOYSA-N,O=S1(=O)C2=C(C=CC=C2)C2=C1C=CC=C2,-4.57,0.0,1,G1,216.261,2.4998000000000005,57.329800000000034,15.0,2.0,0.0,3.0,0.0,74.0,2.0,0.0,1.0,3.0,34.14,88.10806455381837,2.531619996295538,590.6766248158908,1,7742,training
-F-80,"3,6-diethyl-3,6-dimethylpiperazine-2,5-dione","InChI=1S/C10H18N2O2/c1-5-9(3)7(13)12-10(4,6-2)8(14)11-9/h5-6H2,1-4H3,(H,11,14)(H,12,13)",MRMALBRVIWCMRT-UHFFFAOYSA-N,CCC1(C)NC(=O)C(C)(CC)NC1=O,-1.92,0.0,1,G1,198.266,0.5697999999999996,53.677400000000034,14.0,2.0,2.0,4.0,2.0,80.0,0.0,1.0,1.0,1.0,58.2,84.44066747117341,2.931527247678635,249.29556359515868,1,7742,training
-F-81,phenothiazin-3-one,InChI=1S/C12H7NOS/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10/h1-7H,YKGCCFHSXQHWIG-UHFFFAOYSA-N,O=C1C=CC2=NC3=C(C=CC=C3)SC2=C1,-3.72,0.0,1,G1,213.261,2.761300000000001,62.51200000000002,15.0,3.0,0.0,3.0,0.0,72.0,1.0,0.0,2.0,3.0,29.96,90.18120764876576,2.4916469171013595,659.1254784392335,1,7742,training
-F-85,"2-(4-methylphenyl)-1,3-benzothiazole","InChI=1S/C14H11NS/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3",JVPGYYNQTPWXGE-UHFFFAOYSA-N,CC1=CC=C(C2=NC3=C(C=CC=C3)S2)C=C1,-4.35,0.0,1,G1,225.31600000000003,4.271720000000002,69.79300000000003,16.0,2.0,0.0,2.0,1.0,78.0,3.0,0.0,0.0,3.0,12.89,98.39511522305084,2.150228179083263,589.535314052272,1,7742,training
-F-86,"furo[3,2-g]chromen-7-one",InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H,ZCCUUQDIBDJBTK-UHFFFAOYSA-N,O=C1C=CC2=C(C=C3OC=CC3=C2)O1,-3.74,0.0,1,G1,186.166,2.5392,52.25600000000002,14.0,3.0,0.0,3.0,0.0,68.0,3.0,0.0,0.0,3.0,43.35,78.55540037109702,2.564584551206422,660.6550392395076,1,7742,training
-F-90,N-heptylpyridine-3-carboxamide,"InChI=1S/C13H20N2O/c1-2-3-4-5-6-10-15-13(16)12-8-7-9-14-11-12/h7-9,11H,2-6,10H2,1H3,(H,15,16)",RHOBXEURCPVOGO-UHFFFAOYSA-N,CCCCCCCNC(=O)C1=CN=CC=C1,-3.2,0.0,1,G1,220.31600000000003,2.7818000000000005,65.32920000000004,16.0,2.0,1.0,3.0,7.0,88.0,1.0,0.0,0.0,1.0,41.99,97.28197229926816,2.116728158652159,298.0607206259411,1,7742,training
-F-96,"7,9-dihydro-3H-purine-2,6,8-trione","InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",LEHOTFFKMJEONL-UHFFFAOYSA-N,O=C1NC(=O)C2=C(N1)NC(=O)N2,-3.62,0.2067758871338726,4,G5,168.112,-1.7672000000000003,40.16079999999999,12.0,3.0,4.0,7.0,0.0,62.0,2.0,0.0,0.0,2.0,114.36999999999998,63.46573831521731,3.183503280694596,582.7396315828354,1,7742,training
-F-97,"6-sulfanylidene-7,9-dihydro-3H-purine-2,8-dione","InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)",SXHQUGJSTGOXMD-UHFFFAOYSA-N,O=C1NC(=S)C2=C(N1)NC(=O)N2,-4.04,0.0,1,G1,184.18,-0.3979100000000001,44.72479999999999,12.0,3.0,4.0,7.0,0.0,62.0,2.0,0.0,0.0,2.0,97.29999999999998,69.66299646237842,3.183503280694596,585.4945190849988,1,7742,training
-F-98,"3,4-Dihydro-1H-1,4-benzodiazepine-2,5-dione","InChI=1S/C9H8N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,13)(H,11,12)",AZHGGDCFQPMANU-UHFFFAOYSA-N,O=C1CNC(=O)C2=C(C=CC=C2)N1,-2.85,0.0,1,G1,176.175,0.3685000000000002,47.40490000000001,13.0,2.0,2.0,4.0,0.0,66.0,1.0,0.0,1.0,2.0,58.2,74.94316687646118,2.49159521876861,373.6323805179054,1,7742,training
-F-100,N-(3-oxo-1H-2-benzofuran-5-yl)acetamide,"InChI=1S/C10H9NO3/c1-6(12)11-8-3-2-7-5-14-10(13)9(7)4-8/h2-4H,5H2,1H3,(H,11,12)",CLPDGZLMLHDCOY-UHFFFAOYSA-N,CC(=O)NC1=CC2=C(C=C1)COC2=O,-2.6,0.0,1,G1,191.18599999999995,1.3154,49.865200000000016,14.0,3.0,1.0,4.0,1.0,72.0,1.0,0.0,1.0,2.0,55.4,80.87179203675663,2.3454754330381142,411.8281797502914,1,7742,training
-F-103,10-methylacridin-9-one,"InChI=1S/C14H11NO/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15/h2-9H,1H3",XUVKSPPGPPFPQN-UHFFFAOYSA-N,CN1C2=C(C=CC=C2)C(=O)C2=C1C=CC=C2,-4.46,0.0,1,G1,209.248,2.691700000000001,66.69500000000004,16.0,2.0,0.0,2.0,0.0,78.0,3.0,0.0,0.0,3.0,22.0,92.75081586494962,2.726471456479917,680.3897192103879,1,7742,training
-F-108,"5,5-Bis[(E)-but-2-enyl]-1,3-diazinane-2,4,6-trione","InChI=1S/C12H16N2O3/c1-3-5-7-12(8-6-4-2)9(15)13-11(17)14-10(12)16/h3-6H,7-8H2,1-2H3,(H2,13,14,15,16,17)",OJXLDQJJHBLYOT-UHFFFAOYSA-N,CC=CCC1(CC=CC)C(=O)NC(=O)NC1=O,-2.2,0.0,1,G1,236.271,1.2712,62.97640000000003,17.0,3.0,2.0,5.0,4.0,92.0,0.0,1.0,1.0,1.0,75.27000000000001,99.9528677356419,3.050113512475137,360.55492181215095,1,7742,training
-F-113,"5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione","InChI=1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",QGVNJRROSLYGKF-UHFFFAOYSA-N,CCC1(CC)C(=O)NC(=S)NC1=O,-2.32,0.02,2,G3,200.263,0.3236999999999997,51.89840000000002,13.0,3.0,2.0,5.0,2.0,72.0,0.0,1.0,1.0,1.0,58.2,82.0695634895851,3.0073639750208327,249.31759197106,1,7742,training
-F-118,"4-(5-amino-1,3,4-oxadiazol-2-yl)phenol","InChI=1S/C8H7N3O2/c9-8-11-10-7(13-8)5-1-3-6(12)4-2-5/h1-4,12H,(H2,9,11)",IEQCJAQNEVFLQV-UHFFFAOYSA-N,NC1=NN=C(C2=CC=C(O)C=C2)O1,-0.77,0.0,1,G1,177.16299999999998,1.0243999999999998,45.811200000000014,13.0,5.0,2.0,5.0,1.0,66.0,2.0,0.0,0.0,2.0,85.17,73.8247005691443,2.411915221174502,407.5824177083131,1,7742,training
-F-122,"3,3,6,6-tetraethylpiperazine-2,5-dione","InChI=1S/C12H22N2O2/c1-5-11(6-2)9(15)14-12(7-3,8-4)10(16)13-11/h5-8H2,1-4H3,(H,13,16)(H,14,15)",TVVFKLAMNNXRRT-UHFFFAOYSA-N,CCC1(CC)NC(=O)C(CC)(CC)NC1=O,-2.31,0.0,1,G1,226.32,1.3499999999999996,62.91140000000004,16.0,2.0,2.0,4.0,4.0,92.0,0.0,1.0,1.0,1.0,58.2,97.17055169996662,3.021326666289327,261.39388572785725,1,7742,training
-F-123,"2-(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetic acid","InChI=1S/C7H8N2O4/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13)",GFWWREGOTNQVGC-UHFFFAOYSA-N,CC1=C(CC(=O)O)C(=O)NC(=O)N1,-2.31,0.0,1,G1,184.151,-1.0012800000000002,43.76019999999999,13.0,3.0,3.0,6.0,2.0,70.0,1.0,0.0,0.0,1.0,103.01999999999998,72.24432547690711,3.292172550652373,442.5411437451006,1,7742,training
-F-129,2-(2-cyanoethylamino)-3-methylbutanoic acid,"InChI=1S/C8H14N2O2/c1-6(2)7(8(11)12)10-5-3-4-9/h6-7,10H,3,5H2,1-2H3,(H,11,12)",RXNXODTWPQTIHO-UHFFFAOYSA-N,CC(C)C(NCCC#N)C(=O)O,-1.12,0.0,1,G1,170.212,0.5988799999999999,44.494500000000016,12.0,3.0,2.0,4.0,5.0,68.0,0.0,0.0,0.0,0.0,73.12,72.19204354592235,3.81901097661859,183.98710676103488,1,7742,training
-F-130,2-(2-cyanoethylamino)-3-methylpentanoic acid,"InChI=1S/C9H16N2O2/c1-3-7(2)8(9(12)13)11-6-4-5-10/h7-8,11H,3-4,6H2,1-2H3,(H,12,13)",SYLKPFKVJHIHES-UHFFFAOYSA-N,CCC(C)C(NCCC#N)C(=O)O,-0.98,0.0,1,G1,184.239,0.9889800000000002,49.11150000000003,13.0,3.0,2.0,4.0,6.0,74.0,0.0,0.0,0.0,0.0,73.12,78.55698566031897,3.9634978170458863,198.2816075385676,1,7742,training
-F-131,2-(bis(2-cyanoethyl)amino)propanoic acid,"InChI=1S/C9H13N3O2/c1-8(9(13)14)12(6-2-4-10)7-3-5-11/h8H,2-3,6-7H2,1H3,(H,13,14)",LLIQJKREYJVRFV-UHFFFAOYSA-N,CC(C(=O)O)N(CCC#N)CCC#N,-0.17,0.0,1,G1,195.222,0.5888600000000002,49.13080000000003,14.0,4.0,1.0,5.0,6.0,76.0,0.0,0.0,0.0,0.0,88.12,83.159536828383,4.172050436496847,246.2110820202341,1,7742,training
-F-135,hydroxy-[4-[hydroxy(oxo)azaniumyl]oxybutoxy]-oxoazanium,"InChI=1S/C4H10N2O6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H,7,8)(H,9,10)/q+2",YGKFPOVIXWPUAJ-UHFFFAOYSA-N,C(CCO[N+](=O)O)CO[N+](=O)O,-1.68,0.0,1,G1,182.132,-0.0339999999999997,31.965799999999994,12.0,4.0,2.0,8.0,7.0,70.0,0.0,0.0,0.0,0.0,99.08,67.27519627398868,3.0073056362946597,141.6270750562502,1,7742,training
-F-136,Tributyl phosphate,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",STCOOQWBFONSKY-UHFFFAOYSA-N,CCCCOP(=O)(OCCCC)OCCCC,-2.85,0.0641,2,G3,266.3179999999999,4.544600000000004,70.18650000000007,17.0,4.0,0.0,5.0,12.0,104.0,0.0,0.0,0.0,0.0,44.760000000000005,105.64386064918796,3.998982972846674,175.3980969974987,1,7742,training
-F-137,hydroxy-[4-[hydroxy(oxo)azaniumyl]oxybutan-2-yloxy]-oxoazanium,"InChI=1S/C4H10N2O6/c1-4(12-6(9)10)2-3-11-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/q+2",RUGZMHYBSQOFLR-UHFFFAOYSA-N,CC(CCO[N+](=O)O)O[N+](=O)O,-1.66,0.0,1,G1,182.132,-0.0355999999999999,31.943799999999992,12.0,4.0,2.0,8.0,6.0,70.0,0.0,0.0,0.0,0.0,99.08,67.27519627398868,3.37081563688415,170.93102051518318,1,7742,training
-F-138,2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",XKUKSGPZAADMRA-UHFFFAOYSA-N,NCC(=O)NCC(=O)NCC(=O)O,-0.53,0.0101499999999999,2,G3,189.171,-2.737899999999999,42.70960000000001,13.0,4.0,4.0,7.0,5.0,74.0,0.0,0.0,0.0,0.0,121.52,74.2823767163687,3.515971525738806,215.9249038079664,1,7742,training
-F-139,hydroxy-[4-[hydroxy(oxo)azaniumyl]oxypentan-2-yloxy]-oxoazanium,"InChI=1S/C5H12N2O6/c1-4(12-6(8)9)3-5(2)13-7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/q+2",YMLQURXMZDMOFD-UHFFFAOYSA-N,CC(CC(C)O[N+](=O)O)O[N+](=O)O,-2.22,0.0,1,G1,196.159,0.3529000000000001,36.5388,13.0,4.0,2.0,8.0,6.0,76.0,0.0,0.0,0.0,0.0,99.08,73.64013838838528,3.703430004336246,175.4636326137784,1,7742,training
-F-140,hydroxy-[5-[hydroxy(oxo)azaniumyl]oxypentoxy]-oxoazanium,"InChI=1S/C5H12N2O6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H,8,9)(H,10,11)/q+2",XYXJYNMWAQDFCL-UHFFFAOYSA-N,C(CCO[N+](=O)O)CCO[N+](=O)O,-2.19,0.0,1,G1,196.159,0.3561000000000002,36.5828,13.0,4.0,2.0,8.0,8.0,76.0,0.0,0.0,0.0,0.0,99.08,73.64013838838528,2.9961049979124525,154.4075463679267,1,7742,training
-F-141,"N,N-Bis(2-cyanoethyl)leucine","InChI=1S/C12H19N3O2/c1-10(2)9-11(12(16)17)15(7-3-5-13)8-4-6-14/h10-11H,3-4,7-9H2,1-2H3,(H,16,17)",MJPVXUCPOHIGDM-UHFFFAOYSA-N,CC(C)CC(C(=O)O)N(CCC#N)CCC#N,-1.14,0.0,1,G1,237.3029999999999,1.6150600000000002,62.91180000000004,17.0,4.0,1.0,5.0,8.0,94.0,0.0,0.0,0.0,0.0,88.12,102.25436317157282,4.619432191469112,296.69288078178454,1,7742,training
-F-142,hydroxy-[5-[hydroxy(oxo)azaniumyl]oxyhexan-2-yloxy]-oxoazanium,"InChI=1S/C6H14N2O6/c1-5(13-7(9)10)3-4-6(2)14-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/q+2",BNKYXIYUCSAIFP-UHFFFAOYSA-N,CC(CCC(C)O[N+](=O)O)O[N+](=O)O,-2.68,0.0,1,G1,210.186,0.7429999999999999,41.155800000000006,14.0,4.0,2.0,8.0,7.0,82.0,0.0,0.0,0.0,0.0,99.08,80.0050805027819,3.5991688863717752,186.49841012019368,1,7742,training
-F-144,"(2E)-2-(2,3,4,5-Tetrahydroxyhexylidene)hydrazinecarboxamide","InChI=1S/C7H15N3O5/c1-3(11)5(13)6(14)4(12)2-9-10-7(8)15/h2-6,11-14H,1H3,(H3,8,10,15)",BCQKJGFEDOLLJL-UHFFFAOYSA-N,CC(O)C(O)C(O)C(O)C=NNC(N)=O,-0.7,0.0,1,G1,221.213,-2.896000000000001,50.91230000000002,15.0,6.0,6.0,8.0,5.0,88.0,0.0,0.0,0.0,0.0,148.4,86.02257220975287,4.13856315901519,232.66554653773983,1,7742,training
-F-146,2-amino-3-[2-(2-amino-3-hydroxy-3-oxopropyl)sulfanylethylsulfanyl]propanoic acid,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)3-15-1-2-16-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",MJARHCRAWLXDKO-UHFFFAOYSA-N,NC(CSCCSCC(N)C(=O)O)C(=O)O,-2.85,0.0,1,G1,268.36,-0.7233999999999987,65.87240000000001,16.0,6.0,4.0,8.0,9.0,94.0,0.0,0.0,0.0,0.0,126.64,102.1313589778413,3.342879269628224,216.07820003461555,1,7742,training
-F-147,2-amino-3-[3-(2-amino-3-hydroxy-3-oxopropyl)sulfanylpropylsulfanyl]propanoic acid,"InChI=1S/C9H18N2O4S2/c10-6(8(12)13)4-16-2-1-3-17-5-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)",SCEZRAOBEAEWPA-UHFFFAOYSA-N,NC(CSCCCSCC(N)C(=O)O)C(=O)O,-2.49,0.0,1,G1,282.387,-0.3332999999999991,70.48940000000002,17.0,6.0,4.0,8.0,10.0,100.0,0.0,0.0,0.0,0.0,126.64,108.49630109223791,3.2992882911681427,229.1503527770112,1,7742,training
-F-148,2-amino-3-[4-(2-amino-3-hydroxy-3-oxopropyl)sulfanylbutylsulfanyl]propanoic acid,"InChI=1S/C10H20N2O4S2/c11-7(9(13)14)5-17-3-1-2-4-18-6-8(12)10(15)16/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)",SSJLDPRNDPUJAU-UHFFFAOYSA-N,NC(CSCCCCSCC(N)C(=O)O)C(=O)O,-3.62,0.0,1,G1,296.41400000000004,0.0568000000000005,75.10640000000002,18.0,6.0,4.0,8.0,11.0,106.0,0.0,0.0,0.0,0.0,126.64,114.86124320663453,3.264300200687926,240.26223442042485,1,7742,training
-F-150,2-amino-3-[5-(2-amino-3-hydroxy-3-oxopropyl)sulfanylpentylsulfanyl]propanoic acid,"InChI=1S/C11H22N2O4S2/c12-8(10(14)15)6-18-4-2-1-3-5-19-7-9(13)11(16)17/h8-9H,1-7,12-13H2,(H,14,15)(H,16,17)",ATZQWAYWRBSTCE-UHFFFAOYSA-N,NC(CSCCCCCSCC(N)C(=O)O)C(=O)O,-2.91,0.0,1,G1,310.44100000000003,0.4469000000000003,79.72340000000003,19.0,6.0,4.0,8.0,12.0,112.0,0.0,0.0,0.0,0.0,126.64,121.22618532103112,3.235917135517901,253.42080006724512,1,7742,training
-F-151,2-amino-3-[6-(2-amino-3-hydroxy-3-oxopropyl)sulfanylhexylsulfanyl]propanoic acid,"InChI=1S/C12H24N2O4S2/c13-9(11(15)16)7-19-5-3-1-2-4-6-20-8-10(14)12(17)18/h9-10H,1-8,13-14H2,(H,15,16)(H,17,18)",LKJMQGLNYBMDEF-UHFFFAOYSA-N,NC(CSCCCCCCSCC(N)C(=O)O)C(=O)O,-2.77,0.0,1,G1,324.468,0.837,84.34040000000003,20.0,6.0,4.0,8.0,13.0,118.0,0.0,0.0,0.0,0.0,126.64,127.59112743542774,3.212678161849479,264.6308875243192,1,7742,training
-F-152,"2,8-Dihydroxyadenine","InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)",XFBOJHLYDJZYSP-UHFFFAOYSA-N,NC1=C2NC(=O)N=C2NC(=O)N1,-3.46,0.0,1,G1,167.128,-1.5267000000000004,40.86349999999998,12.0,4.0,4.0,7.0,0.0,62.0,0.0,0.0,2.0,2.0,120.42,64.99856146665066,2.969548295041432,491.48854406429615,1,7742,training
-F-154,2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoic acid,"InChI=1S/C16H30N4O5/c1-8(2)6-11(15(23)20-13(9(3)4)16(24)25)19-14(22)10(5)18-12(21)7-17/h8-11,13H,6-7,17H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)(H,24,25)",PAPARZBEAJESED-UHFFFAOYSA-N,CC(C)CC(NC(=O)C(C)NC(=O)CN)C(=O)NC(C(=O)O)C(C)C,-2.13,0.0,1,G1,358.439,-0.7938999999999963,92.44930000000004,25.0,5.0,5.0,9.0,10.0,144.0,0.0,0.0,0.0,0.0,150.61999999999998,147.64318214398665,5.0446303447773495,492.9167467100136,1,7742,training
-F-156,hexyl 2-hydroxypropanoate,"InChI=1S/C9H18O3/c1-3-4-5-6-7-12-9(11)8(2)10/h8,10H,3-7H2,1-2H3",KDPXOGYCOOUWOS-UHFFFAOYSA-N,CCCCCCOC(=O)C(C)O,-1.14,0.0,1,G1,174.24,1.4907,46.781800000000025,12.0,3.0,1.0,3.0,6.0,72.0,0.0,0.0,0.0,0.0,46.53,73.72808902474905,3.143237500372718,120.94205536176516,1,7742,training
-F-159,2-acetamido-3-methylpentanoic acid,"InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)",JDTWZSUNGHMMJM-UHFFFAOYSA-N,CCC(C)C(NC(C)=O)C(=O)O,-0.69,0.2469446028464684,4,G5,173.212,0.6218000000000001,44.69550000000001,12.0,2.0,2.0,4.0,4.0,70.0,0.0,0.0,0.0,0.0,66.4,71.9609859644974,4.2241727825466,179.1417863019849,1,7742,training
-F-160,hydroxy-[3-[hydroxy(oxo)azaniumyl]oxybutan-2-yloxy]-oxoazanium,"InChI=1S/C4H10N2O6/c1-3(11-5(7)8)4(2)12-6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/q+2",NRIAWHNANBCNBY-UHFFFAOYSA-N,CC(C(C)O[N+](=O)O)O[N+](=O)O,-1.89,0.0,1,G1,182.132,-0.0371999999999997,31.921799999999998,12.0,4.0,2.0,8.0,5.0,70.0,0.0,0.0,0.0,0.0,99.08,67.27519627398868,3.833659160726103,162.38689879982144,1,7742,training
-F-162,2-(carbamoylamino)hexanoic acid,"InChI=1S/C7H14N2O3/c1-2-3-4-5(6(10)11)9-7(8)12/h5H,2-4H2,1H3,(H,10,11)(H3,8,9,12)",CRTBNFJSWPZSQM-UHFFFAOYSA-N,CCCCC(NC(N)=O)C(=O)O,-2.16,0.0,1,G1,174.2,0.2980999999999999,43.6679,12.0,2.0,3.0,5.0,5.0,70.0,0.0,0.0,0.0,0.0,92.42,70.9359345471135,3.86542455318872,170.0344235629434,1,7742,training
-F-163,2-acetamido-4-methylsulfanylbutanoic acid,"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)",XUYPXLNMDZIRQH-UHFFFAOYSA-N,CSCCC(NC(C)=O)C(=O)O,0.03,0.08775,2,G3,191.252,0.3288,48.23950000000002,12.0,3.0,2.0,5.0,5.0,70.0,0.0,0.0,0.0,0.0,66.4,75.71915387546603,3.86542455318872,172.0344235629434,1,7742,training
-F-165,2-(1-hydroxy-1-oxopropan-2-yl)disulfanylpropanoic acid,"InChI=1S/C6H10O4S2/c1-3(5(7)8)11-12-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",UTDRPUGFHHVEDG-UHFFFAOYSA-N,CC(SSC(C)C(=O)O)C(=O)O,-0.62,0.0,1,G1,210.276,1.3139999999999998,49.37760000000001,12.0,4.0,2.0,6.0,5.0,70.0,0.0,0.0,0.0,0.0,74.6,78.12165544137228,3.6806583316694943,162.38689879982144,1,7742,training
-F-166,2-[(2-aminoacetyl)amino]-4-methylpentanoic acid,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)",DKEXFJVMVGETOO-UHFFFAOYSA-N,CC(C)CC(NC(=O)CN)C(=O)O,-0.43,0.0,1,G1,188.227,-0.4393999999999987,48.07590000000001,13.0,3.0,3.0,5.0,5.0,76.0,0.0,0.0,0.0,0.0,92.42,77.30087666151012,4.099242403625175,191.82816059037867,1,7742,training
-F-167,2-(1-hydroxy-1-oxobutan-2-yl)sulfanylbutanoic acid,"InChI=1S/C8H14O4S/c1-3-5(7(9)10)13-6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)",IQJONTHXEYNKMB-UHFFFAOYSA-N,CCC(SC(CC)C(=O)O)C(=O)O,-0.71,0.0,1,G1,206.263,1.446,51.020600000000016,13.0,3.0,2.0,5.0,6.0,76.0,0.0,0.0,0.0,0.0,74.6,81.32846755845063,4.1902509574435856,172.58304809254213,1,7742,training
-F-168,2-[(1-hydroxy-1-oxopropan-2-yl)sulfanylmethylsulfanyl]propanoic acid,"InChI=1S/C7H12O4S2/c1-4(6(8)9)12-3-13-5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)",MWRZTYMWLMGRRT-UHFFFAOYSA-N,CC(SCSC(C)C(=O)O)C(=O)O,-1.82,0.0,1,G1,224.303,1.3564999999999998,54.24460000000001,13.0,4.0,2.0,6.0,6.0,76.0,0.0,0.0,0.0,0.0,74.6,85.08663546941925,3.559599938256415,174.93156363813893,1,7742,training
-F-169,"3,4-Dideoxy-2,5-di-S-methyl-2,5-dithiohexaric acid","InChI=1S/C8H14O4S2/c1-13-5(7(9)10)3-4-6(14-2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)",LOXRKSOJHDUMJE-UHFFFAOYSA-N,CSC(CCC(SC)C(=O)O)C(=O)O,-2.89,0.0,1,G1,238.33,1.399,59.11160000000002,14.0,4.0,2.0,6.0,7.0,82.0,0.0,0.0,0.0,0.0,74.6,91.45157758381588,3.9991719994220074,185.5179601288476,1,7742,training
-F-170,2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoic acid,"InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)",KRNYOVHEKOBTEF-UHFFFAOYSA-N,CC(C)C(N)C(=O)NC(C(=O)O)C(C)C,-0.4,0.0,1,G1,216.281,0.1951000000000002,57.21790000000003,15.0,3.0,3.0,5.0,5.0,88.0,0.0,0.0,0.0,0.0,92.42,90.03076089030331,4.425354612608196,238.82199997182687,1,7742,training
-F-171,2-amino-3-(2-amino-3-hydroxy-3-oxopropyl)sulfanylpropanoic acid,"InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)",DWPCPZJAHOETAG-UHFFFAOYSA-N,NC(CSCC(N)C(=O)O)C(=O)O,-2.56,0.0,1,G1,208.239,-1.456599999999999,48.5474,13.0,5.0,4.0,7.0,6.0,76.0,0.0,0.0,0.0,0.0,126.64,79.27836472368281,3.559599938256415,179.07327308821522,1,7742,training
-F-172,2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoic acid,"InChI=1S/C11H22N2O3/c1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)",MDSUKZSLOATHMH-UHFFFAOYSA-N,CC(C)CC(N)C(=O)NC(C(=O)O)C(C)C,-0.17,0.0,1,G1,230.308,0.5851999999999999,61.83490000000003,16.0,3.0,3.0,5.0,6.0,94.0,0.0,0.0,0.0,0.0,92.42,96.39570300469993,4.348588568760844,251.61423003616312,1,7742,training
-F-173,2-acetamidopentanedioic acid,"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)",RFMMMVDNIPUKGG-UHFFFAOYSA-N,CC(=O)NC(CCC(=O)O)C(=O)O,-0.71,0.0,1,G1,189.167,-0.5594999999999994,42.1103,13.0,3.0,3.0,6.0,5.0,74.0,0.0,0.0,0.0,0.0,103.7,74.55179970234056,4.023176700858032,224.9227914416097,1,7742,training
-F-174,"D-Xylose, (aminocarbonyl)hydrazone","InChI=1S/C6H13N3O5/c7-6(14)9-8-1-3(11)5(13)4(12)2-10/h1,3-5,10-13H,2H2,(H3,7,9,14)",HJUOUZOJKPIETD-UHFFFAOYSA-N,NC(=O)NN=CC(O)C(O)C(O)CO,0.02,0.0,1,G1,207.186,-3.2845,46.31730000000002,14.0,6.0,6.0,8.0,5.0,82.0,0.0,0.0,0.0,0.0,148.4,79.65763009535625,3.9938304188992175,209.6436571479203,1,7742,training
-F-175,2-ethylsulfanylcarbothioyloxybutanedioic acid,"InChI=1S/C7H10O5S2/c1-2-14-7(13)12-4(6(10)11)3-5(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)",RUJQWWFINDNZLG-UHFFFAOYSA-N,CCSC(=S)OC(CC(=O)O)C(=O)O,-1.29,0.0,1,G1,238.286,0.9689,55.49160000000001,14.0,5.0,2.0,7.0,5.0,80.0,0.0,0.0,0.0,0.0,83.83,90.43585092076576,4.156857495504796,240.23465346870267,1,7742,training
-F-176,4-Amino-2-[(ethoxycarbonothioyl)sulfanyl]-4-oxobutanoic acid,"InChI=1S/C7H11NO4S2/c1-2-12-7(13)14-4(6(10)11)3-5(8)9/h4H,2-3H2,1H3,(H2,8,9)(H,10,11)",VWGMZPHYCBJJHN-UHFFFAOYSA-N,CCOC(=S)SC(CC(N)=O)C(=O)O,-1.7,0.0,1,G1,237.302,0.3696000000000002,57.05020000000001,14.0,5.0,2.0,7.0,5.0,80.0,0.0,0.0,0.0,0.0,89.62,90.98150786558249,4.156857495504796,243.8442939431395,1,7742,training
-F-177,2-ethoxycarbothioylsulfanylbutanedioic acid,"InChI=1S/C7H10O5S2/c1-2-12-7(13)14-4(6(10)11)3-5(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)",CACCMDSRNBZWGQ-UHFFFAOYSA-N,CCOC(=S)SC(CC(=O)O)C(=O)O,-1.19,0.0974499999999999,2,G3,238.286,0.9689,55.49160000000001,14.0,5.0,2.0,7.0,5.0,80.0,0.0,0.0,0.0,0.0,83.83,90.4358509207658,4.156857495504796,240.23465346870267,1,7742,training
-F-179,"3,4-Dideoxy-2,5-di-S-ethyl-2,5-dithiohexaric acid","InChI=1S/C10H18O4S2/c1-3-15-7(9(11)12)5-6-8(10(13)14)16-4-2/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)",BCUWMWRGIOYNAU-UHFFFAOYSA-N,CCSC(CCC(SCC)C(=O)O)C(=O)O,-1.36,0.0,1,G1,266.384,2.1792,68.34560000000005,16.0,4.0,2.0,6.0,9.0,94.0,0.0,0.0,0.0,0.0,74.6,104.18146181260909,4.139033706260658,208.8589190857419,1,7742,training
-F-180,2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid,"InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)",LCPYQJIKPJDLLB-UHFFFAOYSA-N,CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O,-0.69,0.0,1,G1,244.335,0.9753000000000004,66.45190000000004,17.0,3.0,3.0,5.0,7.0,100.0,0.0,0.0,0.0,0.0,92.42,102.76064511909654,4.345631850465278,264.47635590726577,1,7742,training
-F-181,2-amino-4-(3-amino-4-hydroxy-4-oxobutyl)disulfanylbutanoic acid,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",ZTVZLYBCZNMWCF-UHFFFAOYSA-N,NC(CCSSCCC(N)C(=O)O)C(=O)O,-3.12,0.0,1,G1,268.36,-0.0282000000000001,65.37240000000001,16.0,6.0,4.0,8.0,9.0,94.0,0.0,0.0,0.0,0.0,126.64,101.53132106419096,3.342879269628224,216.07820003461555,1,7742,training
-F-182,"2,5-Di-S-allyl-3,4-dideoxy-2,5-dithiohexaric acid","InChI=1S/C12H18O4S2/c1-3-7-17-9(11(13)14)5-6-10(12(15)16)18-8-4-2/h3-4,9-10H,1-2,5-8H2,(H,13,14)(H,15,16)",WOINBLKRRRAPGG-UHFFFAOYSA-N,C=CCSC(CCC(SCC=C)C(=O)O)C(=O)O,-2.2,0.0,1,G1,290.406,2.5114,77.39160000000004,18.0,4.0,2.0,6.0,11.0,102.0,0.0,0.0,0.0,0.0,74.6,115.5321399770338,4.259778941266711,274.45253575381884,1,7742,training
-F-183,2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]acetic acid,"InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)",VWHGTYCRDRBSFI-UHFFFAOYSA-N,CC(C)CC(N)C(=O)NCC(=O)NCC(=O)O,0.31,0.0,1,G1,245.279,-1.3231999999999975,61.08560000000002,17.0,4.0,4.0,7.0,7.0,98.0,0.0,0.0,0.0,0.0,121.52,99.74214517395517,3.827406376406721,291.27559756761787,1,7742,training
-F-184,N-(2-Bromo-4-methylpentanoyl)alanylalanine,"InChI=1S/C12H21BrN2O4/c1-6(2)5-9(13)11(17)14-7(3)10(16)15-8(4)12(18)19/h6-9H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)",FELVZCWCSXALEG-UHFFFAOYSA-N,CC(C)CC(Br)C(=O)NC(C)C(=O)NC(C)C(=O)O,-1.43,0.0,1,G1,337.21400000000006,0.8899999999999997,75.01520000000004,19.0,3.0,3.0,7.0,7.0,110.0,0.0,0.0,0.0,0.0,95.5,120.999686311377,4.286202045456432,346.62108462443217,1,7742,training
-F-185,2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid,"InChI=1S/C10H19N3O4/c1-6(2)3-7(10(16)17)13-9(15)5-12-8(14)4-11/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)",XPJBQTCXPJNIFE-UHFFFAOYSA-N,CC(C)CC(NC(=O)CNC(=O)CN)C(=O)O,-0.11,0.0,1,G1,245.279,-1.3231999999999973,61.08560000000002,17.0,4.0,4.0,7.0,7.0,98.0,0.0,0.0,0.0,0.0,121.52,99.74214517395517,4.126835331307914,291.27559756761787,1,7742,training
-F-186,"(1,2,4,5-tetraacetyloxy-1-methoxypentan-3-yl) acetate","InChI=1S/C16H24O11/c1-8(17)23-7-13(24-9(2)18)14(25-10(3)19)15(26-11(4)20)16(22-6)27-12(5)21/h13-16H,7H2,1-6H3",UFMJMAPQIWYKER-UHFFFAOYSA-N,COC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O,-1.82,0.0,1,G1,392.3570000000002,-0.1197999999999988,85.85800000000005,27.0,11.0,0.0,11.0,10.0,154.0,0.0,0.0,0.0,0.0,140.73000000000002,155.7022646210388,5.963686692978927,556.569779476694,1,7742,training
-F-189,5-nitrothiophene-2-carbohydrazide,"InChI=1S/C5H5N3O3S/c6-7-5(9)3-1-2-4(12-3)8(10)11/h1-2H,6H2,(H,7,9)",HYYOPSIKJXWRID-UHFFFAOYSA-N,C1=C(SC(=C1)[N+](=O)[O-])C(=O)NN,-1.97,0.0,1,G1,187.18,0.2598000000000002,42.627,12.0,5.0,2.0,7.0,2.0,64.0,1.0,0.0,0.0,1.0,98.26,71.11109522770435,2.9120812188252145,321.4932758561917,1,7742,training
-F-192,"1,3-benzothiazole-2-sulfonamide","InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)",SDYMYAFSQACTQP-UHFFFAOYSA-N,NS(=O)(=O)C1=NC2=C(C=CC=C2)S1,-2.63,0.0,1,G1,214.271,0.9437000000000004,50.993200000000016,13.0,4.0,1.0,6.0,1.0,68.0,2.0,0.0,0.0,2.0,73.05000000000001,79.07374549201798,2.767072115505304,511.3728135904681,1,7742,training
-F-193,octanebis(thioic S-acid),"InChI=1S/C8H14O2S2/c9-7(11)5-3-1-2-4-6-8(10)12/h1-6H2,(H,9,11)(H,10,12)",OITULTNTMHGRLX-UHFFFAOYSA-N,OC(=S)CCCCCCC(O)=S,-2.24,0.0,1,G1,206.332,3.097800000000001,58.15560000000003,12.0,2.0,2.0,4.0,7.0,70.0,0.0,0.0,0.0,0.0,40.46,83.5998738274076,3.0073056362946597,139.1368500605771,1,7742,training
-F-195,N'-butanoylbutanehydrazide,"InChI=1S/C8H16N2O2/c1-3-5-7(11)9-10-8(12)6-4-2/h3-6H2,1-2H3,(H,9,11)(H,10,12)",YSGWZHXCNJWCBN-UHFFFAOYSA-N,CCCC(=O)NNC(=O)CCC,-1.0,0.0,1,G1,172.22799999999995,0.7339999999999997,46.10140000000002,12.0,2.0,2.0,4.0,4.0,70.0,0.0,0.0,0.0,0.0,58.2,72.68675041614439,3.402570682630092,139.1368500605771,1,7742,training
-F-199,decyl 2-hydroxypropanoate,"InChI=1S/C13H26O3/c1-3-4-5-6-7-8-9-10-11-16-13(15)12(2)14/h12,14H,3-11H2,1-2H3",FUGCGCXGFWNOSY-UHFFFAOYSA-N,CCCCCCCCCCOC(=O)C(C)O,-3.06,0.0,1,G1,230.348,3.051100000000002,65.24980000000005,16.0,3.0,1.0,3.0,10.0,96.0,0.0,0.0,0.0,0.0,46.53,99.18785748233552,3.06855151382054,166.56064167285857,1,7742,training
-F-200,6-(carbamoylamino)hexanoic acid,"InChI=1S/C7H14N2O3/c8-7(12)9-5-3-1-2-4-6(10)11/h1-5H2,(H,10,11)(H3,8,9,12)",BQNWWHFSEXYHKU-UHFFFAOYSA-N,NC(=O)NCCCCCC(=O)O,-2.16,0.0,1,G1,174.2,0.2996999999999996,43.68990000000002,12.0,2.0,3.0,5.0,6.0,70.0,0.0,0.0,0.0,0.0,92.42,70.9359345471135,3.0073056362946597,140.73047810401042,1,7742,training
-F-201,nonanebis(thioic S-acid),"InChI=1S/C9H16O2S2/c10-8(12)6-4-2-1-3-5-7-9(11)13/h1-7H2,(H,10,12)(H,11,13)",FUCIMTBKFFVPSB-UHFFFAOYSA-N,OC(=S)CCCCCCCC(O)=S,-2.39,0.0,1,G1,220.359,3.4879000000000024,62.77260000000003,13.0,2.0,2.0,4.0,8.0,76.0,0.0,0.0,0.0,0.0,40.46,89.96481594180422,2.9961049979124525,150.99763683370963,1,7742,training
-F-203,decanebis(thioic S-acid),"InChI=1S/C10H18O2S2/c11-9(13)7-5-3-1-2-4-6-8-10(12)14/h1-8H2,(H,11,13)(H,12,14)",OUADDINWGRXMJO-UHFFFAOYSA-N,OC(=S)CCCCCCCCC(O)=S,-3.07,0.0,1,G1,234.386,3.878000000000003,67.38960000000004,14.0,2.0,2.0,4.0,9.0,82.0,0.0,0.0,0.0,0.0,40.46,96.32975805620084,2.9895441287192144,160.96081175542733,1,7742,training
-F-210,N-pentanoylpentanehydrazide,"InChI=1S/C10H20N2O2/c1-3-5-7-9(13)11-12-10(14)8-6-4-2/h3-8H2,1-2H3,(H,11,13)(H,12,14)",UMNBCVIEWOTTAP-UHFFFAOYSA-N,CCCCC(=O)NNC(=O)CCCC,-2.16,0.0,1,G1,200.28199999999995,1.514199999999999,55.33540000000004,14.0,2.0,2.0,4.0,6.0,82.0,0.0,0.0,0.0,0.0,58.2,85.41663464493762,3.408993122474107,160.96081175542733,1,7742,training
-F-212,ethyl 2-[[(~{E})-4-oxopent-2-en-2-yl]amino]acetate,"InChI=1S/C9H15NO3/c1-4-13-9(12)6-10-7(2)5-8(3)11/h5,10H,4,6H2,1-3H3",GZHCYRZFDQBRLU-UHFFFAOYSA-N,CCOC(=O)CNC(C)=CC(C)=O,-0.59,0.0,1,G1,185.223,0.6318999999999999,49.07370000000002,13.0,4.0,1.0,4.0,5.0,74.0,0.0,0.0,0.0,0.0,55.4,77.95563652402062,3.7555562308759023,220.89970385530543,1,7742,training
-F-213,"5,5-dimethyl-3-(phenylmethyl)imidazolidine-2,4-dione","InChI=1S/C12H14N2O2/c1-12(2)10(15)14(11(16)13-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,16)",DSBMOVYUOIIPDK-UHFFFAOYSA-N,CC1(C)NC(=O)N(CC2=CC=CC=C2)C1=O,-1.8,0.0,1,G1,218.25600000000003,1.517,59.60270000000003,16.0,2.0,1.0,4.0,2.0,84.0,1.0,1.0,1.0,2.0,49.41,94.24796470624636,2.177572529169906,425.9047177646722,1,7742,training
-F-220,hydroxy-[1-[hydroxy(oxo)azaniumyl]oxybutan-2-yloxy]-oxoazanium,"InChI=1S/C4H10N2O6/c1-2-4(12-6(9)10)3-11-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/q+2",DVQIFYFNGGBKPZ-UHFFFAOYSA-N,CCC(CO[N+](=O)O)O[N+](=O)O,-1.89,0.0,1,G1,182.132,-0.0355999999999999,31.943799999999992,12.0,4.0,2.0,8.0,6.0,70.0,0.0,0.0,0.0,0.0,99.08,67.27519627398868,3.671168212828241,170.93102051518318,1,7742,training
-F-221,octyl 2-acetyloxypropanoate,"InChI=1S/C13H24O4/c1-4-5-6-7-8-9-10-16-13(15)11(2)17-12(3)14/h11H,4-10H2,1-3H3",UMNCSZZKGJUPKA-UHFFFAOYSA-N,CCCCCCCCOC(=O)C(C)OC(C)=O,-3.39,0.0,1,G1,244.331,2.841700000000001,65.56300000000005,17.0,4.0,0.0,4.0,9.0,100.0,0.0,0.0,0.0,0.0,52.6,103.66869105969012,3.4122207748066,225.4593520000371,1,7742,training
-F-222,"7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole","InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3",BXNJHAXVSOCGBA-UHFFFAOYSA-N,COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1,-4.48,0.0,1,G1,212.252,3.033120000000001,64.88870000000001,16.0,2.0,1.0,3.0,1.0,80.0,3.0,0.0,0.0,3.0,37.91,93.06697004322828,2.452576266702656,670.0549893020406,1,7742,training
-F-223,[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate,"InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)",NPPQSCRMBWNHMW-UHFFFAOYSA-N,CCCC(C)(COC(N)=O)COC(N)=O,-1.74,0.0615735485009594,4,G5,218.253,0.9834000000000004,54.08580000000003,15.0,4.0,2.0,6.0,6.0,88.0,0.0,0.0,0.0,0.0,104.64,88.88870399612915,4.16560476512675,212.1522339557625,1,7742,training
-F-227,[(~{Z})-[(1~{Z})-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea,"InChI=1S/C5H10N6O2/c1-3(9-11-5(7)13)2-8-10-4(6)12/h2H,1H3,(H3,6,10,12)(H3,7,11,13)",IMWQMZMZPWIQBE-UHFFFAOYSA-N,CC(C=NNC(N)=O)=NNC(N)=O,-1.95,0.0,1,G1,186.175,-1.3152999999999997,47.0392,13.0,4.0,4.0,8.0,3.0,72.0,0.0,0.0,0.0,0.0,134.95999999999998,74.03248645893522,3.905414078723889,257.7502259738977,1,7742,training
-F-229,N-butylsulfonylbutane-1-sulfonamide,"InChI=1S/C8H19NO4S2/c1-3-5-7-14(10,11)9-15(12,13)8-6-4-2/h9H,3-8H2,1-2H3",USMKZCJHQPVMTB-UHFFFAOYSA-N,CCCCS(=O)(=O)NS(=O)(=O)CCCC,-0.76,0.0,1,G1,257.37699999999995,0.8357999999999999,60.52530000000005,15.0,4.0,1.0,7.0,8.0,92.0,0.0,0.0,0.0,0.0,80.31,92.365259797044,4.316456425246369,322.10290799067,1,7742,training
-F-232,2-hydroxy-N-[6-(2-hydroxypropanoylamino)hexyl]propanamide,"InChI=1S/C12H24N2O4/c1-9(15)11(17)13-7-5-3-4-6-8-14-12(18)10(2)16/h9-10,15-16H,3-8H2,1-2H3,(H,13,17)(H,14,18)",ADXAXAXRYZPBNQ-UHFFFAOYSA-N,CC(O)C(=O)NCCCCCCNC(=O)C(C)O,-0.7,0.0,1,G1,260.33399999999995,-0.4591999999999998,67.84900000000003,18.0,4.0,4.0,6.0,9.0,106.0,0.0,0.0,0.0,0.0,98.66,107.7648503578879,3.2669993160610646,228.46196536064457,1,7742,training
-F-237,N-hexylsulfonylhexane-1-sulfonamide,"InChI=1S/C12H27NO4S2/c1-3-5-7-9-11-18(14,15)13-19(16,17)12-10-8-6-4-2/h13H,3-12H2,1-2H3",CKPIWBTXNLQELX-UHFFFAOYSA-N,CCCCCCS(=O)(=O)NS(=O)(=O)CCCCCC,-2.2,0.0,1,G1,313.4850000000001,2.3962000000000003,78.99330000000006,19.0,4.0,1.0,7.0,12.0,116.0,0.0,0.0,0.0,0.0,80.31,117.82502825463044,4.087626468227054,375.0103371254571,1,7742,training
-F-238,"1,2,2-triacetyloxyethyl acetate","InChI=1S/C10H14O8/c1-5(11)15-9(16-6(2)12)10(17-7(3)13)18-8(4)14/h9-10H,1-4H3",IXUDSZCEDKQCIV-UHFFFAOYSA-N,CC(=O)OC(OC(C)=O)C(OC(C)=O)OC(C)=O,-2.1,1.2099999999999995,2,G2,262.214,-0.1089999999999999,54.64000000000003,18.0,8.0,0.0,8.0,5.0,102.0,0.0,0.0,0.0,0.0,105.20000000000002,103.12399937560164,4.902631972550417,281.78684228211114,1,7742,training
-F-239,2-hydroxyethyl N-[6-(2-hydroxyethoxycarbonylamino)hexyl]carbamate,"InChI=1S/C12H24N2O6/c15-7-9-19-11(17)13-5-3-1-2-4-6-14-12(18)20-10-8-16/h15-16H,1-10H2,(H,13,17)(H,14,18)",MUFHLECIHYAUAE-UHFFFAOYSA-N,O=C(NCCCCCCNC(=O)OCCO)OCCO,-0.92,0.0,1,G1,292.33200000000005,-0.0162,71.34100000000002,20.0,6.0,4.0,8.0,11.0,118.0,0.0,0.0,0.0,0.0,117.12000000000002,117.99194081690166,3.2021078902925706,236.33210222810328,1,7742,training
-F-240,dihexyl decanedioate,"InChI=1S/C22H42O4/c1-3-5-7-15-19-25-21(23)17-13-11-9-10-12-14-18-22(24)26-20-16-8-6-4-2/h3-20H2,1-2H3",GQIDSVPVVYHXAP-UHFFFAOYSA-N,CCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCC,-4.57,0.0,1,G1,370.5740000000002,6.354200000000008,107.13800000000008,26.0,4.0,0.0,4.0,19.0,154.0,0.0,0.0,0.0,0.0,52.60000000000001,160.95317008925966,3.248165172311324,296.10393706164785,1,7742,training
-F-241,1-[bis(propylsulfonyl)methylsulfonyl]propane,"InChI=1S/C10H22O6S3/c1-4-7-17(11,12)10(18(13,14)8-5-2)19(15,16)9-6-3/h10H,4-9H2,1-3H3",ZROFIZIVWGDNCA-UHFFFAOYSA-N,CCCS(=O)(=O)C(S(=O)(=O)CCC)S(=O)(=O)CCC,-1.95,0.0,1,G1,334.4810000000001,0.7443999999999997,76.02140000000004,19.0,6.0,0.0,9.0,9.0,116.0,0.0,0.0,0.0,0.0,102.42,115.89992520275877,5.943739524601896,485.1665544947763,1,7742,training
-F-247,4-hydroxybutyl N-[6-(4-hydroxybutoxycarbonylamino)hexyl]carbamate,"InChI=1S/C16H32N2O6/c19-11-5-7-13-23-15(21)17-9-3-1-2-4-10-18-16(22)24-14-8-6-12-20/h19-20H,1-14H2,(H,17,21)(H,18,22)",XXVXIPPJGSLKSX-UHFFFAOYSA-N,O=C(NCCCCCCNC(=O)OCCCCO)OCCCCO,-1.93,0.0,1,G1,348.44000000000017,1.5441999999999996,89.80900000000004,24.0,6.0,4.0,8.0,15.0,142.0,0.0,0.0,0.0,0.0,117.12000000000002,143.45170927448808,3.2401387407628253,284.94276074949187,1,7742,training
-F-248,1-[bis(butylsulfonyl)methylsulfonyl]butane,"InChI=1S/C13H28O6S3/c1-4-7-10-20(14,15)13(21(16,17)11-8-5-2)22(18,19)12-9-6-3/h13H,4-12H2,1-3H3",BNLKXFUYFIBLHN-UHFFFAOYSA-N,CCCCS(=O)(=O)C(S(=O)(=O)CCCC)S(=O)(=O)CCCC,-2.97,0.0,1,G1,376.5620000000001,1.9147,89.87240000000007,22.0,6.0,0.0,9.0,12.0,134.0,0.0,0.0,0.0,0.0,102.42,134.9947515459486,5.798944336859725,526.3437158413707,1,7742,training
-F-251,"2-amino-1,8-dihydropteridine-4,7-dione","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)",GLKCOBIIZKYKFN-UHFFFAOYSA-N,NC1=NC2=C(N=CC(=O)N2)C(=O)N1,-4.55,0.0,1,G1,179.13899999999998,-1.4114000000000009,45.19179999999999,13.0,5.0,3.0,7.0,0.0,66.0,2.0,0.0,0.0,2.0,117.51999999999998,70.65459447211846,3.0317172747849592,568.9816990130837,1,7742,training
-F-252,"6-methyl-3,8-dihydropteridine-4,7-dione","InChI=1S/C7H6N4O2/c1-3-6(12)11-5-4(10-3)7(13)9-2-8-5/h2H,1H3,(H2,8,9,11,12,13)",QAMLXSWNZSGVKP-UHFFFAOYSA-N,CC1=NC2=C(N=CNC2=O)NC1=O,-2.15,0.0250000000000001,2,G3,178.15099999999998,-0.6851800000000001,45.5164,13.0,4.0,2.0,6.0,0.0,66.0,2.0,0.0,0.0,2.0,91.5,71.67964588950235,3.056453769285695,568.4496300374442,1,7742,training
-F-254,4-chloro-3-[(4-hydroxyphenyl)diazenyl]benzoic acid,"InChI=1S/C13H9ClN2O3/c14-11-6-1-8(13(18)19)7-12(11)16-15-9-2-4-10(17)5-3-9/h1-7,17H,(H,18,19)",IDLIBMYXWLTILR-UHFFFAOYSA-N,O=C(O)C1=CC(N=NC2=CC=C(O)C=C2)=C(Cl)C=C1,-4.08,0.0,1,G1,276.67900000000003,4.159200000000001,70.69410000000002,19.0,4.0,2.0,6.0,3.0,96.0,2.0,0.0,0.0,2.0,82.25,113.35347311576416,2.292398455996235,638.8366309730286,1,7742,training
-F-255,"(2~{Z})-2-(1,3-thiazole-2-carbonylhydrazinylidene)propanoic acid","InChI=1S/C7H7N3O3S/c1-4(7(12)13)9-10-5(11)6-8-2-3-14-6/h2-3H,1H3,(H,10,11)(H,12,13)",XOYLOFFMDZQQKI-UHFFFAOYSA-N,CC(=NNC(=O)C1=NC=CS1)C(=O)O,-1.93,0.0,1,G1,213.218,0.3334,50.32500000000001,14.0,5.0,2.0,7.0,3.0,74.0,1.0,0.0,0.0,1.0,91.65,83.28378147042808,2.5913656211865432,371.5415557122915,1,7742,training
-F-257,"1,5-dihydropteridine-2,4,6-trione","InChI=1S/C6H4N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H,(H,8,11)(H2,7,9,10,12,13)",ICUZHLHSYKJAGS-UHFFFAOYSA-N,O=C1C=NC2=C(N1)C(=O)NC(=O)N2,-3.13,0.0,1,G1,180.123,-1.7003000000000004,43.60509999999999,13.0,4.0,3.0,7.0,0.0,66.0,2.0,0.0,0.0,2.0,111.47,69.47622587514951,3.1242702639097737,619.7924608906916,1,7742,training
-F-260,3-[(4-hydroxyphenyl)diazenyl]benzoic acid,"InChI=1S/C13H10N2O3/c16-12-6-4-10(5-7-12)14-15-11-3-1-2-9(8-11)13(17)18/h1-8,16H,(H,17,18)",MGQRCDWAEYGOIZ-UHFFFAOYSA-N,O=C(O)C1=CC=CC(N=NC2=CC=C(O)C=C2)=C1,-3.85,0.0,1,G1,242.234,3.5058000000000016,65.68410000000003,18.0,4.0,2.0,5.0,3.0,90.0,2.0,0.0,0.0,2.0,82.25,103.0502068888825,2.2036530882590504,591.4402812878075,1,7742,training
-F-261,2-[(4-hydroxyphenyl)diazenyl]benzoic acid,"InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)",DWQOTEPNRWVUDA-UHFFFAOYSA-N,O=C(O)C1=C(N=NC2=CC=C(O)C=C2)C=CC=C1,-3.33,0.0,1,G1,242.23400000000004,3.5058000000000016,65.68410000000003,18.0,4.0,2.0,5.0,3.0,90.0,2.0,0.0,0.0,2.0,82.25,103.05020688888251,2.285443216774549,591.4402812878077,1,7742,training
-F-262,4-(methyl-octylamino)diazenylbenzoic acid,"InChI=1S/C16H25N3O2/c1-3-4-5-6-7-8-13-19(2)18-17-15-11-9-14(10-12-15)16(20)21/h9-12H,3-8,13H2,1-2H3,(H,20,21)",UQEZFSBOXDPODJ-UHFFFAOYSA-N,CCCCCCCCN(C)N=NC1=CC=C(C(=O)O)C=C1,-3.77,0.0,1,G1,291.39500000000004,4.675800000000004,83.92330000000005,21.0,3.0,1.0,5.0,10.0,116.0,1.0,0.0,0.0,1.0,65.26,126.21332765063028,2.2635909271140444,443.3402402485141,1,7742,training
-F-263,5-Chloro-2-[(E)-(4-hydroxyphenyl)diazenyl]benzoic acid,"InChI=1S/C13H9ClN2O3/c14-8-1-6-12(11(7-8)13(18)19)16-15-9-2-4-10(17)5-3-9/h1-7,17H,(H,18,19)",PFFPKQRMYJXVMY-UHFFFAOYSA-N,O=C(O)C1=C(N=NC2=CC=C(O)C=C2)C=CC(Cl)=C1,-3.86,0.0,1,G1,276.67900000000003,4.159200000000001,70.69410000000002,19.0,4.0,2.0,6.0,3.0,96.0,2.0,0.0,0.0,2.0,82.25,113.35347311576416,2.324624183282462,638.8366309730286,1,7742,training
-F-265,(2~{Z})-2-(pyridine-4-carbonylhydrazinylidene)propanoic acid,"InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)",ZGGPNDKKJIWQJU-UHFFFAOYSA-N,CC(=NNC(=O)C1=CC=NC=C1)C(=O)O,-3.31,0.0,1,G1,207.189,0.2718999999999997,52.448000000000015,15.0,4.0,2.0,6.0,3.0,78.0,1.0,0.0,0.0,1.0,91.65,85.64341820001661,2.657324561802512,400.3234132136691,1,7742,training
-F-266,"9-methyl-3,7-dihydropurine-2,6,8-trione","InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)",XJEJWDFDVPDMAS-UHFFFAOYSA-N,CN1C(=O)NC2=C1NC(=O)NC2=O,-3.94,0.0,1,G1,182.139,-1.7568,44.7811,13.0,4.0,3.0,7.0,0.0,68.0,2.0,0.0,0.0,2.0,103.51,70.04065191620926,3.2151027662177287,625.5923872590881,1,7742,training
-F-267,"4-Amino-6,7-dimethoxy-2-benzofuran-1(3H)-one","InChI=1S/C10H11NO4/c1-13-7-3-6(11)5-4-15-10(12)8(5)9(7)14-2/h3H,4,11H2,1-2H3",TZIOSYAVRCFFSO-UHFFFAOYSA-N,COC1=C(OC)C2=C(COC2=O)C(N)=C1,-2.08,0.0,1,G1,209.201,0.9564,53.077900000000014,15.0,5.0,1.0,5.0,2.0,80.0,1.0,0.0,1.0,2.0,70.78,86.72738890913129,2.711829829027141,427.9208318981759,1,7742,training
-F-268,"2,2,2-Trifluoro-1-phenylethanone","InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H",KZJRKRQSDZGHEC-UHFFFAOYSA-N,O=C(C1=CC=CC=C1)C(F)(F)F,-1.16,0.0,1,G1,174.12099999999995,2.4316000000000004,36.82750000000001,12.0,1.0,0.0,4.0,1.0,64.0,1.0,0.0,0.0,1.0,17.07,66.81941565711264,2.944341945159363,276.1044889322695,1,7742,training
-F-270,1-Nitronaphthalene,InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,RJKGJBPXVHTNJL-UHFFFAOYSA-N,C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-],-3.71,0.3144502645711859,3,G5,173.17099999999994,2.748000000000001,50.60240000000001,13.0,2.0,0.0,3.0,1.0,64.0,2.0,0.0,0.0,2.0,43.14,74.76604337373196,2.830975658367671,459.9363285884866,1,7742,training
-F-272,2-chloro-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)ethanone,"InChI=1S/C12H15ClO2/c1-7(2)9-5-10(12(15)6-13)8(3)4-11(9)14/h4-5,7,14H,6H2,1-3H3",KJLQNABOFYSCRN-UHFFFAOYSA-N,CC1=C(C(=O)CCl)C=C(C(C)C)C(O)=C1,-2.58,0.0,1,G1,226.703,3.2455200000000017,61.98330000000004,15.0,2.0,1.0,3.0,3.0,82.0,1.0,0.0,0.0,1.0,37.3,94.88007788499806,3.293116522698558,383.4536635897697,1,7742,training
-F-276,"3,4,5,6-tetrachlorobenzene-1,2-diol",InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H,RRBMVWQICIXSEO-UHFFFAOYSA-N,OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1O,-3.55,0.7064500000000002,2,G2,247.892,3.7114,49.81160000000001,12.0,2.0,2.0,6.0,0.0,66.0,1.0,0.0,0.0,1.0,40.46,88.23293553141569,3.603567451474548,231.8128652468444,1,7742,training
-F-277,1-Methoxy-4-nitronaphthalene,"InChI=1S/C11H9NO3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3",YFJKGPRYPHFGQD-UHFFFAOYSA-N,COC1=CC=C(C2=CC=CC=C21)[N+](=O)[O-],-4.36,0.0,1,G1,203.197,2.756600000000001,57.15440000000002,15.0,3.0,0.0,4.0,2.0,76.0,2.0,0.0,0.0,2.0,52.370000000000005,86.24453071763546,2.827610513054405,522.2220028116267,1,7742,training
-F-278,hydroxy-[7-[hydroxy(oxo)azaniumyl]oxyheptoxy]-oxoazanium,"InChI=1S/C7H16N2O6/c10-8(11)14-6-4-2-1-3-5-7-15-9(12)13/h1-7H2,(H,10,11)(H,12,13)/q+2",SYNWQVFZXSMWCS-UHFFFAOYSA-N,C(CCCO[N+](=O)O)CCCO[N+](=O)O,-3.4,0.0,1,G1,224.213,1.1363,45.81680000000002,15.0,4.0,2.0,8.0,10.0,88.0,0.0,0.0,0.0,0.0,99.08,86.37002261717852,2.9860783761566463,177.91943123210555,1,7742,training
-F-279,2-NITRO-9H-FLUORENE,"InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2",XFOHWECQTFIEIX-UHFFFAOYSA-N,C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-],-4.72,0.6351500000000003,2,G2,211.22,3.166000000000002,61.338400000000014,16.0,2.0,0.0,3.0,1.0,78.0,2.0,0.0,1.0,3.0,43.14,92.50058400892816,2.175358068443208,590.2365074060834,1,7742,training
-F-281,hydroxy-[8-[hydroxy(oxo)azaniumyl]oxyoctoxy]-oxoazanium,"InChI=1S/C8H18N2O6/c11-9(12)15-7-5-3-1-2-4-6-8-16-10(13)14/h1-8H2,(H,11,12)(H,13,14)/q+2",PTXHFDHJEHDTON-UHFFFAOYSA-N,C(CCCCO[N+](=O)O)CCCO[N+](=O)O,-4.14,0.0,1,G1,238.24,1.5263999999999998,50.43380000000003,16.0,4.0,2.0,8.0,11.0,94.0,0.0,0.0,0.0,0.0,99.08,92.73496473157512,2.9847083013580864,188.70521621571416,1,7742,training
-F-291,"[(~{Z})-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate","InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3",UBCKGWBNUIFUST-UHFFFAOYSA-N,COP(=O)(OC)OC(=CCl)C1=C(Cl)C=C(Cl)C(Cl)=C1,-4.52,0.0,1,G1,365.96400000000006,5.601500000000002,78.01150000000001,19.0,4.0,0.0,9.0,5.0,106.0,1.0,0.0,0.0,1.0,44.760000000000005,130.30487981542154,3.1950692192678933,538.5763442423939,1,7742,training
-F-292,"Ethyl 4-carbamoyl-2,5-dimethyl-1-piperazinecarboxylate","InChI=1S/C10H19N3O3/c1-4-16-10(15)13-6-7(2)12(9(11)14)5-8(13)3/h7-8H,4-6H2,1-3H3,(H2,11,14)",OIYNUXGBWMDNGC-UHFFFAOYSA-N,CCOC(=O)N1CC(C)N(C(N)=O)CC1C,-0.55,0.0,1,G1,229.28,0.6162,58.94140000000004,16.0,3.0,1.0,6.0,1.0,92.0,0.0,1.0,1.0,1.0,75.87,95.31404637088366,2.660172459491479,282.4828196820253,1,7742,training
-F-293,(4-nitrophenyl) diphenyl phosphate,"InChI=1S/C18H14NO6P/c20-19(21)15-11-13-18(14-12-15)25-26(22,23-16-7-3-1-4-8-16)24-17-9-5-2-6-10-17/h1-14H",UJNGLGOZLJRNNN-UHFFFAOYSA-N,C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=C(C=C3)[N+](=O)[O-],-4.96,0.0,1,G1,371.2850000000001,5.239700000000003,95.47090000000004,26.0,6.0,0.0,8.0,7.0,132.0,3.0,0.0,0.0,3.0,87.9,149.0888136171206,1.862638588600869,869.9309477393995,1,7742,training
-F-294,"9-hydroxyfuro[3,2-g]chromen-7-one","InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H",JWVYQQGERKEAHW-UHFFFAOYSA-N,O=C1C=CC2=C(O1)C(O)=C1OC=CC1=C2,-3.22,0.0,1,G1,202.165,2.2448,53.920800000000014,15.0,4.0,1.0,4.0,0.0,74.0,3.0,0.0,0.0,3.0,63.58,83.34963412329306,2.6359589424576035,705.2482129059665,1,7742,training
-F-296,"(5~{Z})-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one","InChI=1S/C10H7NO3S2/c12-6-2-1-5(3-7(6)13)4-8-9(14)11-10(15)16-8/h1-4,12-13H,(H,11,14,15)",WVCFNVNKWVWZFT-UHFFFAOYSA-N,O=C1NC(=S)SC1=CC1=CC(O)=C(O)C=C1,-3.34,0.0,1,G1,253.30400000000003,1.5865999999999998,66.08030000000001,16.0,5.0,3.0,6.0,1.0,82.0,1.0,1.0,1.0,2.0,69.56,100.9774794519839,2.324389840337293,510.7856478958728,1,7742,training
-F-299,4-Methoxycarbonylbenzoic acid,"InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)",REIDAMBAPLIATC-UHFFFAOYSA-N,COC(=O)C1=CC=C(C(=O)O)C=C1,-2.97,0.0,1,G1,180.159,1.1714,44.740800000000014,13.0,3.0,1.0,4.0,2.0,68.0,1.0,0.0,0.0,1.0,63.60000000000001,74.75705264447721,2.9340419411151166,325.9728677267164,1,7742,training
-F-301,hydroxy-[6-[hydroxy(oxo)azaniumyl]oxyhexoxy]-oxoazanium,"InChI=1S/C6H14N2O6/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H,9,10)(H,11,12)/q+2",QXEBBSABZKCXDL-UHFFFAOYSA-N,C(CCCO[N+](=O)O)CCO[N+](=O)O,-2.77,0.0,1,G1,210.186,0.7462,41.1998,14.0,4.0,2.0,8.0,9.0,82.0,0.0,0.0,0.0,0.0,99.08,80.00508050278191,2.989544128719214,165.16054269564708,1,7742,training
-F-302,Methyl 4-nitrobenzoate,"InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3",YOJAHJGBFDPSDI-UHFFFAOYSA-N,COC(=O)C1=CC=C(C=C1)[N+](=O)[O-],-3.04,0.0,1,G1,181.147,1.3814,44.43590000000002,13.0,4.0,0.0,5.0,2.0,68.0,1.0,0.0,0.0,1.0,69.44,74.08933040034061,2.934041941115117,330.5021927396972,1,7742,training
-F-310,"1,3-Benzodioxole-5-carbohydrazide","InChI=1S/C8H8N2O3/c9-10-8(11)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H,10,11)",RAXBGBHBUFGWPG-UHFFFAOYSA-N,NNC(=O)C1=CC2=C(C=C1)OCO2,-0.6,0.0,1,G1,180.16299999999995,0.0187999999999999,44.218600000000016,13.0,4.0,2.0,5.0,1.0,68.0,1.0,0.0,1.0,2.0,73.58,74.4039576546742,2.356941140642085,351.2424177353703,1,7742,training
-F-315,5-aminoquinoline-8-sulfonic acid,"InChI=1S/C9H8N2O3S/c10-7-3-4-8(15(12,13)14)9-6(7)2-1-5-11-9/h1-5H,10H2,(H,12,13,14)",AFVRYMPIZFJJIL-UHFFFAOYSA-N,NC1=C2C=CC=NC2=C(S(=O)(=O)O)C=C1,-2.71,0.0,1,G1,224.241,1.0637,55.97000000000001,15.0,4.0,2.0,6.0,1.0,78.0,2.0,0.0,0.0,2.0,93.28,86.30124233923202,2.961958871524338,622.2901034889852,1,7742,training
-F-316,5-aminoquinoline-6-sulfonic acid,"InChI=1S/C9H8N2O3S/c10-9-6-2-1-5-11-7(6)3-4-8(9)15(12,13)14/h1-5H,10H2,(H,12,13,14)",RSLYDUZZJLDOKH-UHFFFAOYSA-N,NC1=C(S(=O)(=O)O)C=CC2=C1C=CC=N2,-2.5,0.0,1,G1,224.241,1.0637,55.97000000000001,15.0,4.0,2.0,6.0,1.0,78.0,2.0,0.0,0.0,2.0,93.28,86.30124233923202,2.8818096234329795,622.290103488985,1,7742,training
-F-317,"3-chloro-2,6-dimethoxyphenol","InChI=1S/C8H9ClO3/c1-11-6-4-3-5(9)8(12-2)7(6)10/h3-4,10H,1-2H3",WYEMCZZCZXKDNC-UHFFFAOYSA-N,COC1=CC=C(Cl)C(OC)=C1O,-1.56,0.0,1,G1,188.61,2.0628000000000006,46.22080000000002,12.0,3.0,1.0,4.0,2.0,66.0,1.0,0.0,0.0,1.0,38.69,75.48587778638162,3.238988702944808,285.8766162685654,1,7742,training
-F-319,2-Methyl-1-nitronaphthalene,"InChI=1S/C11H9NO2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3",IZNWACYOILBFEG-UHFFFAOYSA-N,CC1=C(C2=CC=CC=C2C=C1)[N+](=O)[O-],-4.27,0.0,1,G1,187.19799999999995,3.056420000000002,55.33940000000002,14.0,2.0,0.0,3.0,1.0,70.0,2.0,0.0,0.0,2.0,43.14,81.13098548812857,2.8951601769882984,505.61373284730047,1,7742,training
-F-320,"5-ethyl-5-(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione","InChI=1S/C8H12N2O3S/c1-2-8(3-4-11)5(12)9-7(14)10-6(8)13/h11H,2-4H2,1H3,(H2,9,10,12,13,14)",ORQISITYMWGFKX-UHFFFAOYSA-N,CCC1(CCO)C(=O)NC(=S)NC1=O,-1.47,0.0,1,G1,216.262,-0.7039000000000004,53.310200000000016,14.0,4.0,3.0,6.0,3.0,78.0,0.0,1.0,1.0,1.0,78.43,86.8637972417811,2.973421401450698,270.3109791240422,1,7742,training
-F-321,"4-methoxyfuro[3,2-g]chromen-7-one","InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3",BGEBZHIAGXMEMV-UHFFFAOYSA-N,COC1=C2C=COC2=CC2=C1C=CC(=O)O2,-3.6,0.0,1,G1,216.19199999999995,2.5478000000000005,58.80800000000002,16.0,4.0,0.0,4.0,1.0,80.0,3.0,0.0,0.0,3.0,52.58,90.03388771500053,2.58457779785679,720.536095789931,1,7742,training
-F-322,4-Amino-N-(3H-pyrrol-2-yl)benzenesulfonamide,"InChI=1S/C10H11N3O2S/c11-8-3-5-9(6-4-8)16(14,15)13-10-2-1-7-12-10/h1,3-7H,2,11H2,(H,12,13)",OMEARAGPSRSYJZ-UHFFFAOYSA-N,NC1=CC=C(S(=O)(=O)N=C2CC=CN2)C=C1,-1.69,0.0,1,G1,237.284,0.8630000000000001,62.36790000000001,16.0,3.0,2.0,6.0,2.0,84.0,1.0,0.0,1.0,2.0,84.55000000000001,93.74158865026588,2.32002092415554,533.9318034997223,1,7742,training
-F-323,"9-methoxyfuro[3,2-g]chromen-7-one","InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3",QXKHYNVANLEOEG-UHFFFAOYSA-N,COC1=C2OC=CC2=CC2=C1OC(=O)C=C2,-3.52,0.0687999999999999,2,G3,216.19199999999995,2.5478000000000005,58.80800000000002,16.0,4.0,0.0,4.0,1.0,80.0,3.0,0.0,0.0,3.0,52.580000000000005,90.03388771500052,2.596039059902241,720.5360957899311,1,7742,training
-F-324,2-(Ethylamino)-2-oxoethyl benzoate,"InChI=1S/C14H11NO2/c1-9-8-13(16)15(17)12-7-6-10-4-2-3-5-11(10)14(9)12/h2-8,17H,1H3",VEGOTYLRTWVOFW-UHFFFAOYSA-N,CC1=CC(=O)N(O)C2=C1C1=C(C=CC=C1)C=C2,-4.0,0.0,1,G1,225.247,2.700420000000001,67.63550000000002,17.0,3.0,1.0,3.0,0.0,84.0,3.0,0.0,0.0,3.0,42.23,97.4990881166236,2.68147023429201,787.1736821736661,1,7742,training
-F-329,2-(phenylmethoxycarbothioylsulfanyl)acetic acid,"InChI=1S/C10H10O3S2/c11-9(12)7-15-10(14)13-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)",RMBPSDLEKNOOSI-UHFFFAOYSA-N,O=C(O)CSC(=S)OCC1=CC=CC=C1,-2.68,0.0,1,G1,242.321,2.3059000000000003,63.92280000000003,15.0,4.0,1.0,5.0,4.0,80.0,1.0,0.0,0.0,1.0,46.53,97.44236293140018,2.255272093867067,337.7805543891172,1,7742,training
-F-331,hydroxy-[1-[hydroxy(oxo)azaniumyl]oxydecan-2-yloxy]-oxoazanium,"InChI=1S/C10H22N2O6/c1-2-3-4-5-6-7-8-10(18-12(15)16)9-17-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)/q+2",ZDDUHNKTNDBKLW-UHFFFAOYSA-N,CCCCCCCCC(CO[N+](=O)O)O[N+](=O)O,-5.72,0.0,1,G1,266.294,2.305,59.64580000000004,18.0,4.0,2.0,8.0,12.0,106.0,0.0,0.0,0.0,0.0,99.08,105.46484896036834,3.7149538196008858,248.52240356149724,1,7742,training
-F-333,"5,5-dipropyl-1,3-diazinane-2,4,6-trione","InChI=1S/C10H16N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",RCOUWKSZRXJXLA-UHFFFAOYSA-N,CCCC1(CCC)C(=O)NC(=O)NC1=O,-2.53,0.0093500000000001,2,G3,212.249,0.9389999999999998,53.93040000000002,15.0,3.0,2.0,5.0,4.0,84.0,0.0,1.0,1.0,1.0,75.27000000000001,88.6021895712172,2.9704426490634592,271.0426262196018,1,7742,training
-F-334,2-methyl-6-nitro-1H-quinazolin-4-one,"InChI=1S/C9H7N3O3/c1-5-10-8-3-2-6(12(14)15)4-7(8)9(13)11-5/h2-4H,1H3,(H,10,11,13)",VZHXAPYAFDFUSD-UHFFFAOYSA-N,CC1=NC(=O)C2=C(N1)C=CC(=C2)[N+](=O)[O-],-2.22,0.0,1,G1,205.173,1.1397199999999998,53.755100000000006,15.0,4.0,1.0,6.0,1.0,76.0,2.0,0.0,0.0,2.0,88.89,83.73180355006535,2.826109336029514,603.0643255901988,1,7742,training
-F-335,"dipentyl benzene-1,2-dicarboxylate","InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3",IPKKHRVROFYTEK-UHFFFAOYSA-N,CCCCCOC(=O)C1=C(C(=O)OCCCCC)C=CC=C1,-3.49,0.0,1,G1,306.402,4.380600000000004,86.05700000000006,22.0,4.0,0.0,4.0,10.0,122.0,1.0,0.0,0.0,1.0,52.60000000000001,132.3608431513576,2.5983251157200424,424.90988971896695,1,7742,training
-F-338,phenylmethyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate,"InChI=1S/C12H15N3O4/c13-10(16)6-14-11(17)7-15-12(18)19-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,16)(H,14,17)(H,15,18)",DAJXGDMBDLXAAP-UHFFFAOYSA-N,NC(=O)CNC(=O)CNC(=O)OCC1=CC=CC=C1,-2.35,0.0,1,G1,265.26899999999995,-0.4856999999999998,66.83380000000001,19.0,4.0,3.0,7.0,6.0,102.0,1.0,0.0,0.0,1.0,110.52,109.6587823997436,2.1748555846581983,447.5475346190978,1,7742,training
-F-339,arildone,"InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3",DIXRMZGIJNJUGL-UHFFFAOYSA-N,CCC(=O)C(CCCCCCOC1=C(Cl)C=C(OC)C=C1)C(=O)CC,-5.27,0.0,1,G1,368.9010000000001,5.252300000000005,100.67000000000009,25.0,4.0,0.0,5.0,13.0,140.0,1.0,0.0,0.0,1.0,52.6,155.39399360703246,2.231373167522916,540.6271769381298,1,7742,training
-F-340,"5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione","InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",STDBAQMTJLUMFW-UHFFFAOYSA-N,CCCCC1(CC)C(=O)NC(=O)NC1=O,-1.67,0.0205480466765632,3,G5,212.249,0.9389999999999998,53.93040000000002,15.0,3.0,2.0,5.0,4.0,84.0,0.0,1.0,1.0,1.0,75.27000000000001,88.6021895712172,2.891339554138367,279.04262621960174,1,7742,training
-F-344,"5-acetyl-6-methylpyridine-3,4-dicarboxylic acid","InChI=1S/C10H9NO5/c1-4-7(5(2)12)8(10(15)16)6(3-11-4)9(13)14/h3H,1-2H3,(H,13,14)(H,15,16)",PASDDGVAXYKJAW-UHFFFAOYSA-N,CC(=O)C1=C(C(=O)O)C(C(=O)O)=CN=C1C,-1.35,0.0,1,G1,223.184,0.98902,52.89710000000001,16.0,4.0,2.0,6.0,3.0,84.0,1.0,0.0,0.0,1.0,104.56,90.54879547694982,3.697752368793182,492.22791062493184,1,7742,training
-F-345,"(4E)-4-[(1,3-Thiazol-2-ylcarbonyl)hydrazono]pentanoic acid","InChI=1S/C9H11N3O3S/c1-6(2-3-7(13)14)11-12-8(15)9-10-4-5-16-9/h4-5H,2-3H2,1H3,(H,12,15)(H,13,14)",GMRLYFSSMHOUNB-UHFFFAOYSA-N,CC(CCC(=O)O)=NNC(=O)C1=NC=CS1,-1.73,0.0,1,G1,241.272,1.1135999999999997,59.55900000000002,16.0,5.0,2.0,7.0,5.0,86.0,1.0,0.0,0.0,1.0,91.65,96.01366569922128,2.404971737487154,400.141526297928,1,7742,training
-F-347,"1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one","InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",PXWLVJLKJGVOKE-UHFFFAOYSA-N,CC1=C(C(C)C)C(=O)N(C2=CC=CC=C2)N1C,-1.91,0.0,1,G1,230.31100000000004,2.607820000000001,69.83600000000003,17.0,3.0,0.0,3.0,2.0,90.0,2.0,0.0,0.0,2.0,26.93,101.291934941144,2.73026047273788,576.2599451429834,1,7742,training
-F-348,2-Nitronaphthalene,InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,ZJYJZEAJZXVAMF-UHFFFAOYSA-N,C1=CC=C2C=C(C=CC2=C1)[N+](=O)[O-],-3.82,0.2264000000000001,2,G3,173.17099999999994,2.748000000000001,50.60240000000002,13.0,2.0,0.0,3.0,1.0,64.0,2.0,0.0,0.0,2.0,43.14,74.76604337373196,2.686034663876991,465.18632858848656,1,7742,training
-F-349,(~{N}~{Z})-~{N}-[(1~{Z})-1-hydroxyimino-1-phenylpropan-2-ylidene]hydroxylamine,"InChI=1S/C9H10N2O2/c1-7(10-12)9(11-13)8-5-3-2-4-6-8/h2-6,12-13H,1H3",OHOFOAMRUFMQPH-UHFFFAOYSA-N,CC(=NO)C(=NO)C1=CC=CC=C1,-2.3,0.0,1,G1,178.191,1.715,49.661000000000016,13.0,4.0,2.0,4.0,2.0,68.0,1.0,0.0,0.0,1.0,65.18,75.81341893775502,3.0711411718537973,330.7277552288799,1,7742,training
-F-351,"3-(2-methoxyphenoxy)propane-1,2-diol","InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3",HSRJKNPTNIJEKV-UHFFFAOYSA-N,COC1=C(OCC(O)CO)C=CC=C1,-0.73,0.0659,2,G3,198.218,0.4272000000000001,51.58160000000004,14.0,4.0,2.0,4.0,5.0,78.0,1.0,0.0,0.0,1.0,58.92,82.70672954048919,2.5695217573243,274.5794377388136,1,7742,training
-F-352,2-[3-(2-hydroxyethoxy)phenoxy]ethanol,"InChI=1S/C10H14O4/c11-4-6-13-9-2-1-3-10(8-9)14-7-5-12/h1-3,8,11-12H,4-7H2",IAXFZZHBFXRZMT-UHFFFAOYSA-N,OCCOC1=CC=CC(OCCO)=C1,-1.02,0.0,1,G1,198.218,0.4287999999999999,51.60360000000004,14.0,4.0,2.0,4.0,6.0,78.0,1.0,0.0,0.0,1.0,58.92,82.70672954048919,2.5001926242792023,238.80384039194297,1,7742,training
-F-354,4-[2-(4-oxopentan-2-ylideneamino)ethylimino]pentan-2-one,"InChI=1S/C12H20N2O2/c1-9(7-11(3)15)13-5-6-14-10(2)8-12(4)16/h5-8H2,1-4H3",PZRFMNQRPVQCIT-UHFFFAOYSA-N,CC(=O)CC(C)=NCCN=C(C)CC(C)=O,-2.83,0.0,1,G1,224.304,1.8664,66.54800000000004,16.0,4.0,0.0,4.0,7.0,90.0,0.0,0.0,0.0,0.0,58.86,96.867303458,3.893242721509676,284.9804499913461,1,7742,training
-F-355,N-Hydroxy-4-nitrobenzamide,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",NORABPMBUQMZLT-UHFFFAOYSA-N,C1=CC(=CC=C1C(=O)NO)[N+](=O)[O-],-1.94,0.0,1,G1,182.135,0.7138000000000002,42.3491,13.0,4.0,2.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,92.47,72.90897749171916,2.9340419411151166,332.85070828529405,1,7742,training
-F-357,N-hydroxy-N-methyl-4-nitrobenzamide,"InChI=1S/C8H8N2O4/c1-9(12)8(11)6-2-4-7(5-3-6)10(13)14/h2-5,12H,1H3",ZNDZIKKLULYHLG-UHFFFAOYSA-N,CN(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])O,-2.87,0.0,1,G1,196.162,1.0559999999999998,46.97640000000001,14.0,4.0,1.0,6.0,2.0,74.0,1.0,0.0,0.0,1.0,83.68,79.48389109271109,2.9399537189703024,358.1089581038585,1,7742,training
-F-358,2'-Hydroxy-4-methoxychalcone,"InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3",NXBNYUSXDBHELA-UHFFFAOYSA-N,COC1=CC=C(C=CC(=O)C2=C(O)C=CC=C2)C=C1,-5.7,0.0,1,G1,254.285,3.2969000000000017,74.46530000000003,19.0,3.0,1.0,3.0,4.0,96.0,2.0,0.0,0.0,2.0,46.53,111.32796383270986,2.136217054344883,597.6460401172849,1,7742,training
-F-359,N-Methoxy-4-nitrobenzamide,"InChI=1S/C8H8N2O4/c1-14-9-8(11)6-2-4-7(5-3-6)10(12)13/h2-5H,1H3,(H,9,11)",HIJYJXGWKHLZPA-UHFFFAOYSA-N,CONC(=O)C1=CC=C(C=C1)[N+](=O)[O-],-2.28,0.0,1,G1,196.162,0.8860000000000001,47.57160000000001,14.0,4.0,1.0,6.0,3.0,74.0,1.0,0.0,0.0,1.0,81.47,79.59323108342663,2.827022039342736,346.86384133804063,1,7742,training
-F-361,phenylmethyl N-(2-amino-2-oxoethyl)carbamate,"InChI=1S/C10H12N2O3/c11-9(13)6-12-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)(H,12,14)",HQYMUNCIMNFLDT-UHFFFAOYSA-N,NC(=O)CNC(=O)OCC1=CC=CC=C1,-1.88,0.0,1,G1,208.217,0.398099999999999,53.824100000000016,15.0,3.0,2.0,5.0,4.0,80.0,1.0,0.0,0.0,1.0,81.42,87.21751388729858,2.255272093867067,337.7805543891172,1,7742,training
-F-369,(4Z)-4-(Pyridine-4-carbonylhydrazinylidene)pentanoic acid,"InChI=1S/C11H13N3O3/c1-8(2-3-10(15)16)13-14-11(17)9-4-6-12-7-5-9/h4-7H,2-3H2,1H3,(H,14,17)(H,15,16)",VOXWRPFVWYTAMA-UHFFFAOYSA-N,CC(CCC(=O)O)=NNC(=O)C1=CC=NC=C1,-1.59,0.0,1,G1,235.243,1.0521,61.68200000000002,17.0,4.0,2.0,6.0,5.0,90.0,1.0,0.0,0.0,1.0,91.65,98.3733024288098,2.471010023367562,428.8476132652447,1,7742,training
-F-374,vinbarbital,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)",RAFOHKSPUDGZPR-UHFFFAOYSA-N,CCC=C(C)C1(CC)C(=O)NC(=O)NC1=O,-2.31,0.0,1,G1,224.26,1.1050999999999995,58.45340000000003,16.0,3.0,2.0,5.0,3.0,88.0,0.0,1.0,1.0,1.0,75.27000000000001,94.27752865342954,3.2037805931017176,351.4259647966728,1,7742,training
-F-375,"5-(2-Hydroxyethyl)-5-isobutyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione","InChI=1S/C10H16N2O3S/c1-6(2)5-10(3-4-13)7(14)11-9(16)12-8(10)15/h6,13H,3-5H2,1-2H3,(H2,11,12,14,15,16)",TWFAUAOSZJCOQV-UHFFFAOYSA-N,CC(C)CC1(CCO)C(=O)NC(=S)NC1=O,-2.62,0.0,1,G1,244.316,-0.0677999999999999,62.474200000000025,16.0,4.0,3.0,6.0,4.0,90.0,0.0,1.0,1.0,1.0,78.43,99.59368147057432,3.0097689230426714,308.0258315489629,1,7742,training
-F-378,cyclohexylsulfonylcyclohexane,"InChI=1S/C12H22O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2",MZUPWNMULGRONZ-UHFFFAOYSA-N,O=S(=O)(C1CCCCC1)C1CCCCC1,-2.06,0.0,1,G1,230.3729999999999,3.066600000000002,62.66580000000005,15.0,2.0,0.0,3.0,2.0,88.0,0.0,2.0,2.0,2.0,34.14,93.3673503609204,2.0292756366693627,258.7439801694602,1,7742,training
-F-379,"5-(2-hydroxyethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione","InChI=1S/C9H14N2O3S/c1-2-3-9(4-5-12)6(13)10-8(15)11-7(9)14/h12H,2-5H2,1H3,(H2,10,11,13,14,15)",QCWBDMSQWLNWJC-UHFFFAOYSA-N,CCCC1(CCO)C(=O)NC(=S)NC1=O,-1.61,0.0,1,G1,230.289,-0.3138,57.92720000000002,15.0,4.0,3.0,6.0,4.0,84.0,0.0,1.0,1.0,1.0,78.43,93.2287393561777,2.9704426490634592,275.7325821554946,1,7742,training
-F-380,4-(6-methoxynaphthalen-2-yl)butan-2-one,"InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3",BLXXJMDCKKHMKV-UHFFFAOYSA-N,COC1=CC=C2C=C(CCC(C)=O)C=CC2=C1,-1.46,0.0,1,G1,228.291,3.370000000000002,69.50200000000004,17.0,2.0,0.0,2.0,4.0,88.0,2.0,0.0,0.0,2.0,26.3,101.21284555276588,2.2794935782808614,543.6131589013072,1,7742,training
-F-381,2-(benzoylamino)-2-methylpropanoic acid,"InChI=1S/C11H13NO3/c1-11(2,10(14)15)12-9(13)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13)(H,14,15)",AXAMLHJXUICVAY-UHFFFAOYSA-N,CC(C)(NC(=O)C1=CC=CC=C1)C(=O)O,-0.76,0.0,1,G1,207.229,1.2796,55.623000000000026,15.0,2.0,2.0,4.0,3.0,80.0,1.0,0.0,0.0,1.0,66.4,87.92325382737161,2.770474696152145,370.67924079774014,1,7742,training
-F-383,"6,7-Dimethoxy-1-oxo-1,3-dihydro-2-benzofuran-4-carbonitrile","InChI=1S/C11H9NO4/c1-14-8-3-6(4-12)7-5-16-11(13)9(7)10(8)15-2/h3H,5H2,1-2H3",PDOMWZKAOUMKFZ-UHFFFAOYSA-N,COC1=C(OC)C2=C(COC2=O)C(C#N)=C1,-3.48,0.0,1,G1,219.196,1.24588,53.38050000000002,16.0,5.0,0.0,5.0,2.0,82.0,1.0,0.0,1.0,2.0,68.55000000000001,92.1450200079839,2.7656285324365597,501.6865185332457,1,7742,training
-F-391,2-(4-Hydroxybenzoyl)benzoic acid,"InChI=1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)",YGTUPRIZNBMOFV-UHFFFAOYSA-N,O=C(O)C1=C(C(=O)C2=CC=C(O)C=C2)C=CC=C1,-2.73,0.07325,2,G3,242.23,2.321400000000001,64.94060000000003,18.0,3.0,2.0,4.0,3.0,90.0,2.0,0.0,0.0,2.0,74.6,103.1298932588338,2.459795907470056,599.4459859811755,1,7742,training
-F-393,(4-aminophenyl)sulfonylurea,"InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)",WVAKABMNNSMCDK-UHFFFAOYSA-N,NC(=O)NS(=O)(=O)C1=CC=C(N)C=C1,-1.97,0.0,1,G1,215.234,-0.3742000000000003,50.7593,14.0,4.0,3.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,115.28,80.9482868039859,3.047486126365013,437.75275358498425,1,7742,training
-F-394,ethyl 2-(benzoylamino)-2-methylpropanoate,"InChI=1S/C13H17NO3/c1-4-17-12(16)13(2,3)14-11(15)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,14,15)",MJXAXRPQNZPQSV-UHFFFAOYSA-N,CCOC(=O)C(C)(C)NC(=O)C1=CC=CC=C1,-1.19,0.0,1,G1,235.283,1.7581,64.62020000000004,17.0,3.0,1.0,4.0,4.0,92.0,1.0,0.0,0.0,1.0,55.4,100.97244953347568,2.7121747219841184,398.3854187601072,1,7742,training
-F-395,(4-acetamidophenyl) ethyl carbonate,"InChI=1S/C11H13NO4/c1-3-15-11(14)16-10-6-4-9(5-7-10)12-8(2)13/h4-7H,3H2,1-2H3,(H,12,13)",AXHGKAOXRWHBIF-UHFFFAOYSA-N,CCOC(=O)OC1=CC=C(NC(C)=O)C=C1,-2.67,0.1599999999999999,2,G3,223.228,2.1803,58.395700000000026,16.0,4.0,1.0,5.0,3.0,86.0,1.0,0.0,0.0,1.0,64.63,93.35611053418936,2.571316213442423,372.0758818636124,1,7742,training
-F-397,"2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid","InChI=1S/C13H13NO4/c1-3-13(2,12(17)18)14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,3H2,1-2H3,(H,17,18)",DRAGYQKESAIJPL-UHFFFAOYSA-N,CCC(C)(C(=O)O)N1C(=O)C2=C(C=CC=C2)C1=O,-1.91,0.0,1,G1,247.25,1.5359000000000005,63.27380000000002,18.0,3.0,1.0,5.0,3.0,94.0,1.0,0.0,1.0,2.0,74.68,104.0188004892747,2.548843170401105,516.6771552837998,1,7742,training
-F-401,"1-(4-methoxyphenyl)-2-phenylethane-1,2-diol","InChI=1S/C15H16O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10,14-17H,1H3",JDBJGKZPEUFETH-UHFFFAOYSA-N,COC1=CC=C(C(O)C(O)C2=CC=CC=C2)C=C1,-1.39,0.0,1,G1,244.29,2.4622,69.35560000000004,18.0,3.0,2.0,3.0,4.0,94.0,2.0,0.0,0.0,2.0,49.69,106.28533640264976,2.1709591552769054,478.8517175824324,1,7742,training
-F-402,N-Acetyl-O-benzoylserine,"InChI=1S/C12H13NO5/c1-8(14)13-10(11(15)16)7-18-12(17)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)(H,15,16)",RXFPBLZANMSMKQ-UHFFFAOYSA-N,CC(=O)NC(COC(=O)C1=CC=CC=C1)C(=O)O,-3.22,0.0,1,G1,251.238,0.4326999999999993,61.965000000000025,18.0,4.0,2.0,6.0,5.0,96.0,1.0,0.0,0.0,1.0,92.7,103.56326327131887,2.5484018065353693,443.04080891735794,1,7742,training
-F-403,2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid,"InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)",HPYDSVWYXXKHRD-UHFFFAOYSA-N,NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)O,-1.1,0.0,1,G1,238.243,-0.5372000000000001,60.43170000000002,17.0,4.0,4.0,6.0,5.0,92.0,1.0,0.0,0.0,1.0,112.65,98.05737827658034,2.476930736094679,402.43738729093104,1,7742,training
-F-405,"2,2-bis(2-chlorophenoxy)acetic acid","InChI=1S/C14H10Cl2O4/c15-9-5-1-3-7-11(9)19-14(13(17)18)20-12-8-4-2-6-10(12)16/h1-8,14H,(H,17,18)",XBYHGNVNQLXAGB-UHFFFAOYSA-N,O=C(O)C(OC1=C(Cl)C=CC=C1)OC1=C(Cl)C=CC=C1,-2.83,0.0,1,G1,313.136,3.861900000000002,75.58380000000004,20.0,3.0,1.0,6.0,5.0,104.0,2.0,0.0,0.0,2.0,55.760000000000005,125.00776031937112,2.186211361061708,568.1278280887842,1,7742,training
-F-406,"4-(2,4-Dichlorophenoxy)-2-methoxy-1-nitrobenzene","InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3",DXXVCXKMSWHGTF-UHFFFAOYSA-N,COC1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-],-5.91,0.0549999999999997,2,G3,314.124,4.702500000000002,76.18440000000002,20.0,4.0,0.0,7.0,4.0,104.0,2.0,0.0,0.0,2.0,61.6,124.34003807523447,2.3196573099384548,660.8145701153476,1,7742,training
-F-408,ethyl 4-(ethylcarbamothioyl)piperazine-1-carboxylate,"InChI=1S/C10H19N3O2S/c1-3-11-9(16)12-5-7-13(8-6-12)10(14)15-4-2/h3-8H2,1-2H3,(H,11,16)",XBLAEBYYJMOIDO-UHFFFAOYSA-N,CCNC(=S)N1CCN(C(=O)OCC)CC1,-1.79,0.0,1,G1,245.348,0.6549,66.44270000000003,16.0,3.0,1.0,6.0,2.0,92.0,0.0,1.0,1.0,1.0,44.81,101.7212760046401,2.331080355912676,226.44869689229972,1,7742,training
-F-409,"N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide","InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)",QQQYTWIFVNKMRW-UHFFFAOYSA-N,O=C(NC(=O)C1=C(F)C=CC=C1F)NC1=CC=C(Cl)C=C1,-6.54,0.2598613476452396,3,G5,310.687,3.5801000000000016,74.29490000000001,21.0,2.0,2.0,7.0,2.0,108.0,2.0,0.0,0.0,2.0,58.2,123.27548715439198,2.055651412719528,669.6234048767685,1,7742,training
-F-411,2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoic acid,"InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)",CBPJQFCAFFNICX-UHFFFAOYSA-N,CC(C)CC(NC(=O)OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)C(=O)O,-3.74,0.0,1,G1,353.41800000000006,4.024400000000002,99.08350000000006,26.0,3.0,2.0,5.0,6.0,136.0,2.0,0.0,1.0,3.0,75.63,152.54783056699972,1.6967732094106398,769.6633058580652,1,7742,training
-F-412,2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid,"InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)",SNWQKAWITMVCQW-UHFFFAOYSA-N,CC(=O)NS(=O)(=O)C1=CC=C(NC(=O)C2=C(C(=O)O)C=CC=C2)C=C1,-2.52,0.0,1,G1,362.36300000000006,1.4619000000000002,88.79900000000002,25.0,5.0,3.0,9.0,5.0,130.0,2.0,0.0,0.0,2.0,129.64,143.08756609510593,2.2098230343017944,935.3522310151856,1,7742,training
-F-413,"3,3-diethyl-6-nitro-2-benzofuran-1-one","InChI=1S/C12H13NO4/c1-3-12(4-2)10-6-5-8(13(15)16)7-9(10)11(14)17-12/h5-7H,3-4H2,1-2H3",BWXSXZAIQQSFPW-UHFFFAOYSA-N,CCC1(C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O1)CC,-3.66,0.0,1,G1,235.23899999999992,2.780500000000001,60.77190000000003,17.0,4.0,0.0,5.0,3.0,90.0,1.0,0.0,1.0,2.0,69.44,98.54326770439783,2.5798507557946717,491.2790378430076,1,7742,training
-F-415,"2,2-Dibutyl-N-hydroxyhexanamide","InChI=1S/C14H29NO2/c1-4-7-10-14(11-8-5-2,12-9-6-3)13(16)15-17/h17H,4-12H2,1-3H3,(H,15,16)",SYBUTYMIJPIFDK-UHFFFAOYSA-N,CCCCC(CCCC)(CCCC)C(=O)NO,-4.16,0.0,1,G1,243.391,4.048800000000002,70.93720000000005,17.0,2.0,2.0,3.0,10.0,102.0,0.0,0.0,0.0,0.0,49.33,105.94315505031128,4.696861172883415,182.62445310167308,1,7742,training
-F-416,Methyl 4-dimethylaminobenzoate,"InChI=1S/C10H13NO2/c1-11(2)9-6-4-8(5-7-9)10(12)13-3/h4-7H,1-3H3",DBQGARDMYOMOOS-UHFFFAOYSA-N,COC(=O)C1=CC=C(N(C)C)C=C1,-3.05,0.125,2,G3,179.219,1.5392,52.10850000000003,13.0,3.0,0.0,3.0,2.0,70.0,1.0,0.0,0.0,1.0,29.54,77.92607257683741,2.870929838146898,290.2979848465724,1,7742,training
-F-417,"2,3-DIMETHOXYBENZOIC ACID","InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",FODBVCSYJKNBLO-UHFFFAOYSA-N,COC1=CC=CC(C(=O)O)=C1OC,-2.14,0.0,1,G1,182.175,1.402,46.50530000000002,13.0,3.0,1.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,55.760000000000005,75.70907577394033,3.2663671721113827,319.3907822709722,1,7742,training
-F-418,4-(Hydroxyamino)benzenesulfonamide,"InChI=1S/C6H8N2O3S/c7-12(10,11)6-3-1-5(8-9)2-4-6/h1-4,8-9H,(H2,7,10,11)",JLGHCFNZJKVXAE-UHFFFAOYSA-N,NS(=O)(=O)C1=CC=C(NO)C=C1,-0.84,0.0,1,G1,188.208,0.1351000000000001,43.2244,12.0,4.0,3.0,6.0,2.0,66.0,1.0,0.0,0.0,1.0,92.42,69.83020414420679,3.090461034734353,356.8845171707862,1,7742,training
-F-419,dibenzofuran-2-sulfonic acid,"InChI=1S/C12H8O4S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,13,14,15)",JANFYPHFIPGYTQ-UHFFFAOYSA-N,O=S(=O)(O)C1=CC2=C(C=C1)OC1=C2C=CC=C1,-0.47,0.0,1,G1,248.259,2.832700000000001,63.53460000000003,17.0,3.0,1.0,5.0,1.0,86.0,3.0,0.0,0.0,3.0,67.51,97.21769745708484,2.457301107429124,814.759358516294,1,7742,training
-F-420,N-Hydroxy-N-phenylbenzamide,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",YLYIXDZITBMCIW-UHFFFAOYSA-N,O=C(C1=CC=CC=C1)N(O)C1=CC=CC=C1,-2.73,0.0,1,G1,213.236,2.722600000000001,61.480000000000025,16.0,2.0,1.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,40.540000000000006,93.52306746187874,2.2393989303204465,467.8059718006981,1,7742,training
-F-421,2-acetamido-3-phenylpropanoic acid,"InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)",CBQJSKKFNMDLON-UHFFFAOYSA-N,CC(=O)NC(CC1=CC=CC=C1)C(=O)O,-1.41,0.0,1,G1,207.229,0.8183999999999998,55.38650000000002,15.0,2.0,2.0,4.0,4.0,80.0,1.0,0.0,0.0,1.0,66.4,87.92325382737161,2.67014653802804,348.11048355835163,1,7742,training
-F-422,"1,1-dimethyl-3-(4-propan-2-ylphenyl)urea","InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,CC(C)C1=CC=C(NC(=O)N(C)C)C=C1,-3.5,0.027107563520169,3,G5,206.289,2.903500000000001,63.23670000000004,15.0,1.0,1.0,3.0,2.0,82.0,1.0,0.0,0.0,1.0,32.34,91.09227375973178,2.685768989393265,327.9802853293369,1,7742,training
-F-426,ethyl 2-acetamido-3-phenylpropanoate,"InChI=1S/C13H17NO3/c1-3-17-13(16)12(14-10(2)15)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,14,15)",YIVZYFDBEPMPNL-UHFFFAOYSA-N,CCOC(=O)C(CC1=CC=CC=C1)NC(C)=O,-1.86,0.0,1,G1,235.283,1.2969,64.38370000000003,17.0,3.0,1.0,4.0,5.0,92.0,1.0,0.0,0.0,1.0,55.4,100.97244953347568,2.695351301044562,375.5107816340442,1,7742,training
-F-427,"2-diethylamino-N-(2,6-dimethylphenyl)acetamide","InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,-1.78,0.0137712260407948,3,G5,234.343,2.5837400000000006,72.33370000000005,17.0,2.0,1.0,3.0,5.0,94.0,1.0,0.0,0.0,1.0,32.34,103.82215798852502,2.680267656047493,363.55864155890856,1,7742,training
-F-428,2-[3-(benzoyl)phenyl]propanoic acid,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)",DKYWVDODHFEZIM-UHFFFAOYSA-N,CC(C(=O)O)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1,-3.47,0.733690562991117,3,G4,254.285,3.105700000000001,72.36730000000003,19.0,2.0,1.0,3.0,4.0,96.0,2.0,0.0,0.0,2.0,54.37,111.065543735431,2.340041731439612,602.4009276194483,1,7742,training
-F-432,ethyl 2-(benzoylamino)-3-(4-hydroxyphenyl)propanoate,"InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)",SRLROPAFMUDDRC-UHFFFAOYSA-N,CCOC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1=CC=CC=C1,-3.33,0.0,1,G1,313.353,2.2964,86.14000000000004,23.0,4.0,2.0,5.0,6.0,120.0,2.0,0.0,0.0,2.0,75.63,134.4588353773391,2.118742322058921,652.481619998317,1,7742,training
-F-433,2-[(4-methylphenyl)sulfonylamino]pentanedioic acid,"InChI=1S/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)",KKOZKXBAPIYWAT-UHFFFAOYSA-N,CC1=CC=C(S(=O)(=O)NC(CCC(=O)O)C(=O)O)C=C1,-0.93,0.0,1,G1,301.32,0.5913199999999995,69.79410000000003,20.0,4.0,3.0,8.0,7.0,110.0,1.0,0.0,0.0,1.0,120.77,115.84320558637933,2.8819379231636817,592.8784917606743,1,7742,training
-F-435,"2-(3,5-dibromo-4-oxopyridin-1-yl)-~{N},~{N}-diethylacetamide","InChI=1S/C11H14Br2N2O2/c1-3-15(4-2)10(16)7-14-5-8(12)11(17)9(13)6-14/h5-6H,3-4,7H2,1-2H3",CVIOXIJACLUKFU-UHFFFAOYSA-N,CCN(CC)C(=O)CN1C=C(Br)C(=O)C(Br)=C1,-2.31,0.0,1,G1,366.053,2.2417,74.03000000000003,17.0,3.0,0.0,6.0,4.0,94.0,1.0,0.0,0.0,1.0,42.31,116.86864835499205,2.891921427698019,440.7795021246632,1,7742,training
-F-436,"2-(3,5-diiodo-4-oxopyridin-1-yl)-~{N},~{N}-diethylacetamide","InChI=1S/C11H14I2N2O2/c1-3-15(4-2)10(16)7-14-5-8(12)11(17)9(13)6-14/h5-6H,3-4,7H2,1-2H3",CSQURMUDBHVSKP-UHFFFAOYSA-N,CCN(CC)C(=O)CN1C=C(I)C(=O)C(I)=C1,-3.18,0.0,1,G1,460.05300000000005,1.9259,84.06400000000002,17.0,3.0,0.0,6.0,4.0,94.0,1.0,0.0,0.0,1.0,42.31,127.65722938579664,2.891921427698019,440.7795021246632,1,7742,training
-F-437,8-hydroxy-7-iodoquinoline-5-sulfonic acid,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",ZBJWWKFMHOAPNS-UHFFFAOYSA-N,O=S(=O)(O)C1=C2C=CC=NC2=C(O)C(I)=C1,-2.2,0.0,1,G1,351.121,1.7916999999999998,65.9394,16.0,4.0,2.0,7.0,1.0,84.0,2.0,0.0,0.0,2.0,87.49000000000001,105.01742351545896,3.0238914262815757,668.5084752482783,1,7742,training
-F-438,"5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione","InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",KQPKPCNLIDLUMF-UHFFFAOYSA-N,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,-2.36,0.1099999999999998,2,G3,238.287,1.3510999999999995,63.00040000000004,17.0,3.0,2.0,5.0,5.0,94.0,0.0,1.0,1.0,1.0,75.27000000000001,100.64247076782615,3.1136488912232765,342.76224197658604,1,7742,training
-F-439,"2,2,4-triethyl-n-hydroxyoctanamide","InChI=1S/C14H29NO2/c1-5-9-10-12(6-2)11-14(7-3,8-4)13(16)15-17/h12,17H,5-11H2,1-4H3,(H,15,16)",OPOPTXYBSHDZOM-UHFFFAOYSA-N,CCCCC(CC)CC(CC)(CC)C(=O)NO,-3.35,0.0,1,G1,243.391,3.904700000000002,70.86720000000005,17.0,2.0,2.0,3.0,9.0,102.0,0.0,0.0,0.0,0.0,49.33,105.94315505031123,4.645063519138499,212.26774937107191,1,7742,training
-F-440,"2,2-diethyl-n-hydroxydecanamide","InChI=1S/C14H29NO2/c1-4-7-8-9-10-11-12-14(5-2,6-3)13(16)15-17/h17H,4-12H2,1-3H3,(H,15,16)",HAKJTBOWCJGLKF-UHFFFAOYSA-N,CCCCCCCCC(CC)(CC)C(=O)NO,-5.22,0.0,1,G1,243.391,4.048800000000002,70.93720000000005,17.0,2.0,2.0,3.0,10.0,102.0,0.0,0.0,0.0,0.0,49.33,105.94315505031126,3.968280989116984,200.3988906124904,1,7742,training
-F-441,"N-hydroxy-4-methyl-2,2-bis(2-methylpropyl)pentanamide","InChI=1S/C14H29NO2/c1-10(2)7-14(8-11(3)4,9-12(5)6)13(16)15-17/h10-12,17H,7-9H2,1-6H3,(H,15,16)",BTQMNEKPMOZIDW-UHFFFAOYSA-N,CC(C)CC(CC(C)C)(CC(C)C)C(=O)NO,-4.0,0.0,1,G1,243.391,3.616500000000001,70.72720000000005,17.0,2.0,2.0,3.0,7.0,102.0,0.0,0.0,0.0,0.0,49.33,105.94315505031123,5.111892617927922,207.8473838682048,1,7742,training
-F-442,"N-hydroxy-2,2-dipropyloctanamide","InChI=1S/C14H29NO2/c1-4-7-8-9-12-14(10-5-2,11-6-3)13(16)15-17/h17H,4-12H2,1-3H3,(H,15,16)",VOGKEZAPBBRLPB-UHFFFAOYSA-N,CCCCCCC(CCC)(CCC)C(=O)NO,-2.82,0.0,1,G1,243.391,4.048800000000002,70.93720000000005,17.0,2.0,2.0,3.0,10.0,102.0,0.0,0.0,0.0,0.0,49.33,105.94315505031126,4.476004912113441,198.3988906124904,1,7742,training
-F-443,"N-hydroxy-2,2-dimethyldodecanamide","InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-12-14(2,3)13(16)15-17/h17H,4-12H2,1-3H3,(H,15,16)",OLVPZKMXZBVFAM-UHFFFAOYSA-N,CCCCCCCCCCC(C)(C)C(=O)NO,-4.8,0.0,1,G1,243.391,4.048800000000002,70.93720000000005,17.0,2.0,2.0,3.0,10.0,102.0,0.0,0.0,0.0,0.0,49.33,105.94315505031128,3.4157968676204886,202.3988906124904,1,7742,training
-F-445,2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone,"InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3",QNMANLUEFQNQCX-UHFFFAOYSA-N,COC1=C(O)C=CC(C(=O)CO)=C1,-1.78,0.0,1,G1,182.17499999999995,0.5757999999999999,46.07510000000002,13.0,4.0,2.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,66.76,75.38976429662947,3.058597780928501,319.3907822709721,1,7742,training
-F-446,"5-butyl-5-(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione","InChI=1S/C10H16N2O3S/c1-2-3-4-10(5-6-13)7(14)11-9(16)12-8(10)15/h13H,2-6H2,1H3,(H2,11,12,14,15,16)",YVBQKDHVODLDMZ-UHFFFAOYSA-N,CCCCC1(CCO)C(=O)NC(=S)NC1=O,-2.17,0.0,1,G1,244.316,0.0762999999999999,62.544200000000025,16.0,4.0,3.0,6.0,5.0,90.0,0.0,1.0,1.0,1.0,78.43,99.59368147057432,2.9151151890852645,297.1860027929492,1,7742,training
-F-449,2-Ethyl-N-hydroxy-2-(4-methylbenzyl)butanamide,"InChI=1S/C14H21NO2/c1-4-14(5-2,13(16)15-17)10-12-8-6-11(3)7-9-12/h6-9,17H,4-5,10H2,1-3H3,(H,15,16)",HHDJWYOCRHVJHS-UHFFFAOYSA-N,CCC(CC)(CC1=CC=C(C)C=C1)C(=O)NO,-3.35,0.0,1,G1,235.327,2.84932,67.82720000000003,17.0,2.0,2.0,3.0,5.0,94.0,1.0,0.0,0.0,1.0,49.33,102.81059656999564,2.9341341829250545,366.313529061072,1,7742,training
-F-451,2-(benzoylamino)-3-hydroxypropanoic acid,"InChI=1S/C10H11NO4/c12-6-8(10(14)15)11-9(13)7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,11,13)(H,14,15)",MWCDMTCWMZHVAQ-UHFFFAOYSA-N,O=C(NC(CO)C(=O)O)C1=CC=CC=C1,-0.91,0.0,1,G1,209.201,-0.1381000000000003,52.41780000000002,15.0,3.0,3.0,5.0,4.0,80.0,1.0,0.0,0.0,1.0,86.63000000000001,86.352545465171,2.670102590515365,349.69983791665175,1,7742,training
-F-453,"(2,4-dioxo-1H-pyrimidin-5-yl)sulfamic acid","InChI=1S/C4H5N3O5S/c8-3-2(7-13(10,11)12)1-5-4(9)6-3/h1,7H,(H,10,11,12)(H2,5,6,8,9)",ZZRMMIWUJLCXPF-UHFFFAOYSA-N,O=C1NC=C(NS(=O)(=O)O)C(=O)N1,-1.77,0.0,1,G1,207.167,-1.7221000000000002,42.85469999999999,13.0,4.0,4.0,9.0,2.0,72.0,1.0,0.0,0.0,1.0,132.12,71.50761898575466,3.19083002925997,511.07130329290976,1,7742,training
-F-454,N-Hydroxy-2-phenyl-2-propylpentanamide,"InChI=1S/C14H21NO2/c1-3-10-14(11-4-2,13(16)15-17)12-8-6-5-7-9-12/h5-9,17H,3-4,10-11H2,1-2H3,(H,15,16)",HTXPRECVNAFGMW-UHFFFAOYSA-N,CCCC(CCC)(C(=O)NO)C1=CC=CC=C1,-2.89,0.0,1,G1,235.32700000000003,3.030000000000001,67.86520000000004,17.0,2.0,2.0,3.0,6.0,94.0,1.0,0.0,0.0,1.0,49.33,102.81059656999564,3.185585782008004,342.4996593238469,1,7742,training
-F-456,2-(methyl-(phenylmethylsulfanylcarbothioyl)amino)acetic acid,"InChI=1S/C11H13NO2S2/c1-12(7-10(13)14)11(15)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)",XRJDITBTRULNOY-UHFFFAOYSA-N,CN(CC(=O)O)C(=S)SCC1=CC=CC=C1,-3.23,0.0,1,G1,255.364,2.2211,70.60080000000004,16.0,3.0,1.0,5.0,4.0,86.0,1.0,0.0,0.0,1.0,40.540000000000006,104.45359348649328,2.379845003260588,367.5071288922052,1,7742,training
-F-457,"4,4-diethyl-1-methyl-2-phenylpyrazolidine-3,5-dione","InChI=1S/C14H18N2O2/c1-4-14(5-2)12(17)15(3)16(13(14)18)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3",NUQJZLKRNLGSRH-UHFFFAOYSA-N,CCC1(CC)C(=O)N(C)N(C2=CC=CC=C2)C1=O,-2.69,0.0,1,G1,246.31,2.213,69.71300000000004,18.0,2.0,0.0,4.0,3.0,96.0,1.0,1.0,1.0,2.0,40.620000000000005,107.15795644186989,2.468694876231188,465.9421525340489,1,7742,training
-F-459,"dipropyl benzene-1,2-dicarboxylate","InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3",MQHNKCZKNAJROC-UHFFFAOYSA-N,CCCOC(=O)C1=C(C(=O)OCCC)C=CC=C1,-3.82,0.2274999999999998,2,G3,250.29399999999995,2.8202000000000016,67.58900000000004,18.0,4.0,0.0,4.0,6.0,98.0,1.0,0.0,0.0,1.0,52.60000000000001,106.90107469377114,2.845947495997722,373.0099479118407,1,7742,training
-F-460,"diheptyl benzene-1,2-dicarboxylate","InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3",JQCXWCOOWVGKMT-UHFFFAOYSA-N,CCCCCCCOC(=O)C1=C(C(=O)OCCCCCCC)C=CC=C1,-8.56,0.0,1,G1,362.5100000000001,5.941000000000007,104.52500000000006,26.0,4.0,0.0,4.0,14.0,146.0,1.0,0.0,0.0,1.0,52.60000000000001,157.82061160894398,2.4196837376231763,477.62846198864105,1,7742,training
-F-462,"3-(octylamino)propane-1,2-diol","InChI=1S/C11H25NO2/c1-2-3-4-5-6-7-8-12-9-11(14)10-13/h11-14H,2-10H2,1H3",SABZADASYUNNOZ-UHFFFAOYSA-N,CCCCCCCCNCC(O)CO,-2.22,0.0,1,G1,203.326,1.2896999999999998,59.33830000000005,14.0,3.0,3.0,3.0,10.0,86.0,0.0,0.0,0.0,0.0,52.49,87.5270018597957,2.916821983653843,109.4606537754646,1,7742,training
-F-463,"3-(nonylamino)propane-1,2-diol","InChI=1S/C12H27NO2/c1-2-3-4-5-6-7-8-9-13-10-12(15)11-14/h12-15H,2-11H2,1H3",QCZQSNXGKVXFGS-UHFFFAOYSA-N,CCCCCCCCCNCC(O)CO,-2.64,0.0,1,G1,217.353,1.6797999999999995,63.95530000000006,15.0,3.0,3.0,3.0,11.0,92.0,0.0,0.0,0.0,0.0,52.49,93.89194397419232,2.9241178417559626,120.1897467430868,1,7742,training
-F-464,"3-(decylamino)propane-1,2-diol","InChI=1S/C13H29NO2/c1-2-3-4-5-6-7-8-9-10-14-11-13(16)12-15/h13-16H,2-12H2,1H3",UIEJEXBQVZLMGC-UHFFFAOYSA-N,CCCCCCCCCCNCC(O)CO,-3.11,0.0,1,G1,231.38,2.0699,68.57230000000006,16.0,3.0,3.0,3.0,12.0,98.0,0.0,0.0,0.0,0.0,52.49,100.25688608858894,2.9312161038265176,131.10100153242138,1,7742,training
-F-465,"4-(1-hydroxy-2-methylaminoethyl)benzene-1,2-diol","InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3",UCTWMZQNUQWSLP-UHFFFAOYSA-N,CNCC(O)C1=CC(O)=C(O)C=C1,-0.96,0.8900000000000001,2,G2,183.207,0.3506000000000001,48.658100000000026,13.0,4.0,4.0,4.0,3.0,72.0,1.0,0.0,0.0,1.0,72.72,76.45879290288288,2.835168262488178,288.1883450849283,1,7742,training
-F-470,"5-(2-hydroxyethyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione","InChI=1S/C11H18N2O3S/c1-7(2)3-4-11(5-6-14)8(15)12-10(17)13-9(11)16/h7,14H,3-6H2,1-2H3,(H2,12,13,15,16,17)",ODBYBGYTXPHFFZ-UHFFFAOYSA-N,CC(C)CCC1(CCO)C(=O)NC(=S)NC1=O,-2.56,0.0,1,G1,258.343,0.3223,67.09120000000003,17.0,4.0,3.0,6.0,5.0,96.0,0.0,1.0,1.0,1.0,78.43,105.95862358497092,2.9094058913238343,321.6082448717399,1,7742,training
-F-471,"5-(2-Hydroxyethyl)-5-pentyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione","InChI=1S/C11H18N2O3S/c1-2-3-4-5-11(6-7-14)8(15)12-10(17)13-9(11)16/h14H,2-7H2,1H3,(H2,12,13,15,16,17)",XGVHRUPAYMKJBO-UHFFFAOYSA-N,CCCCCC1(CCO)C(=O)NC(=S)NC1=O,-2.38,0.0,1,G1,258.343,0.4663999999999998,67.16120000000002,17.0,4.0,3.0,6.0,6.0,96.0,0.0,1.0,1.0,1.0,78.43,105.95862358497092,2.8325050579279742,310.678232994082,1,7742,training
-F-474,N-[4-nitro-2-(phenoxy)phenyl]methanesulfonamide,"InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3",HYWYRSMBCFDLJT-UHFFFAOYSA-N,CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2,-4.49,1.4200000000000002,2,G2,308.315,2.7586000000000004,78.07890000000003,21.0,5.0,1.0,8.0,5.0,110.0,2.0,0.0,0.0,2.0,98.54,120.9305984679874,2.429176692624256,759.3860166888998,1,7742,training
-F-478,"5-(2-hydroxyethyl)-5-(2-methylpentyl)-2-sulfanylidene-1,3-diazinane-4,6-dione","InChI=1S/C12H20N2O3S/c1-3-4-8(2)7-12(5-6-15)9(16)13-11(18)14-10(12)17/h8,15H,3-7H2,1-2H3,(H2,13,14,16,17,18)",OBOCPCMQRKCAJW-UHFFFAOYSA-N,CCCC(C)CC1(CCO)C(=O)NC(=S)NC1=O,-3.09,0.0,1,G1,272.37000000000006,0.7123999999999999,71.70820000000002,18.0,4.0,3.0,6.0,6.0,102.0,0.0,1.0,1.0,1.0,78.43,112.32356569936752,2.933600887630194,337.23168572016743,1,7742,training
-F-479,"5-(2-Ethylbutyl)-5-(2-hydroxyethyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione","InChI=1S/C12H20N2O3S/c1-3-8(4-2)7-12(5-6-15)9(16)13-11(18)14-10(12)17/h8,15H,3-7H2,1-2H3,(H2,13,14,16,17,18)",MXIUSHZGPUCUIF-UHFFFAOYSA-N,CCC(CC)CC1(CCO)C(=O)NC(=S)NC1=O,-3.14,0.0,1,G1,272.37000000000006,0.7123999999999999,71.70820000000002,18.0,4.0,3.0,6.0,6.0,102.0,0.0,1.0,1.0,1.0,78.43,112.32356569936752,3.001931440549662,333.23168572016743,1,7742,training
-F-481,4-Amino-N-(6-iodo-3-pyridinyl)benzenesulfonamide,"InChI=1S/C11H10IN3O2S/c12-11-6-3-9(7-14-11)15-18(16,17)10-4-1-8(13)2-5-10/h1-7,15H,13H2",FDHQEJALNMUUDH-UHFFFAOYSA-N,NC1=CC=C(S(=O)(=O)NC2=CN=C(I)C=C2)C=C1,-1.81,0.0,1,G1,375.191,2.0692,78.6169,18.0,4.0,2.0,7.0,3.0,94.0,2.0,0.0,0.0,2.0,85.08,118.620512200587,2.2671419224709672,638.9934722515916,1,7742,training
-F-482,"(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea","InChI=1S/C12H14N4O2/c1-8-10(14-12(13)18)11(17)16(15(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H3,13,14,18)",NIXHNSPZZPUXPV-UHFFFAOYSA-N,CC1=C(NC(N)=O)C(=O)N(C2=CC=CC=C2)N1C,-1.52,0.0,1,G1,246.27,0.97502,68.95310000000002,18.0,4.0,2.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,82.05000000000001,103.61332569301533,2.639046255684776,640.0872887633639,1,7742,training
-F-485,"2,3,4-trichloro-6-methoxyphenol","InChI=1S/C7H5Cl3O2/c1-12-4-2-3(8)5(9)6(10)7(4)11/h2,11H,1H3",NIAJPNQTKGWEOI-UHFFFAOYSA-N,COC1=CC(Cl)=C(Cl)C(Cl)=C1O,-3.66,0.0,1,G1,227.474,3.361,49.688800000000015,12.0,2.0,1.0,5.0,1.0,66.0,1.0,0.0,0.0,1.0,29.46,84.61392289624149,3.387046329011766,312.0100650052086,1,7742,training
-F-486,"5-(1-cyclohexenyl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",UYXAWHWODHRRMR-UHFFFAOYSA-N,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,-2.91,0.1290222921630213,4,G5,236.27099999999996,1.2012999999999998,60.96670000000002,17.0,3.0,1.0,5.0,1.0,92.0,0.0,1.0,2.0,2.0,66.48,99.84661110089225,2.4001206158943686,427.4666783814275,1,7742,training
-F-487,2-(2-chlorophenoxy)-3-oxobutanoic acid,"InChI=1S/C10H9ClO4/c1-6(12)9(10(13)14)15-8-5-3-2-4-7(8)11/h2-5,9H,1H3,(H,13,14)",KDAWJQRXGKJCOJ-UHFFFAOYSA-N,CC(=O)C(OC1=C(Cl)C=CC=C1)C(=O)O,-2.1,0.0,1,G1,228.63100000000003,1.761,54.18480000000002,15.0,3.0,1.0,5.0,4.0,80.0,1.0,0.0,0.0,1.0,63.60000000000001,91.42526098575551,2.883562581206699,374.7637076538769,1,7742,training
-F-489,1-nitrosonaphthalen-2-ol,"InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,13H",CAQHPYSDQFDJAL-UHFFFAOYSA-N,O=C1C=CC2=C(C=CC=C2)C1=NO,-2.94,0.0,1,G1,173.171,1.4608,48.80650000000001,13.0,3.0,1.0,3.0,0.0,64.0,1.0,0.0,1.0,2.0,49.66,75.00085422894777,2.670687492607174,418.68785180637263,1,7742,training
-F-491,"N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide","InChI=1S/C9H9N3O3S2/c1-5(13)11-6-2-3-7-8(4-6)16-9(12-7)17(10,14)15/h2-4H,1H3,(H,11,13)(H2,10,14,15)",RPVVBRXMFQZDHZ-UHFFFAOYSA-N,CC(=O)NC1=CC2=C(C=C1)N=C(S(N)(=O)=O)S2,-3.16,0.0,1,G1,271.323,0.9021,65.29690000000002,17.0,5.0,2.0,8.0,2.0,90.0,2.0,0.0,0.0,2.0,102.15,101.51501400446298,2.5168060355285142,690.5740327924013,1,7742,training
-F-494,3-(carboxymethylsulfanyl)-3-phenylpropanoic acid,"InChI=1S/C11H12O4S/c12-10(13)6-9(16-7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)",GIITZCIPVGXMHH-UHFFFAOYSA-N,O=C(O)CSC(CC(=O)O)C1=CC=CC=C1,-1.55,0.0,1,G1,240.28000000000003,2.0202,61.52960000000003,16.0,3.0,2.0,5.0,6.0,86.0,1.0,0.0,0.0,1.0,74.6,97.29073542132484,2.707385864799922,363.5071288922052,1,7742,training
-F-495,2'-Hydroxy-5'-methoxychalcone,"InChI=1S/C16H14O3/c1-19-13-8-10-16(18)14(11-13)15(17)9-7-12-5-3-2-4-6-12/h2-11,18H,1H3",IFYSEURGMQKWJS-UHFFFAOYSA-N,COC1=CC(C(=O)C=CC2=CC=CC=C2)=C(O)C=C1,-6.0,0.0,1,G1,254.28500000000005,3.2969000000000017,74.46530000000003,19.0,3.0,1.0,3.0,4.0,96.0,2.0,0.0,0.0,2.0,46.53,111.32796383270986,2.226679041487172,600.6460401172849,1,7742,training
-F-500,methyl 3-bromo-4-hydroxybenzoate,"InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3",RKUNSPWAQIUGEZ-UHFFFAOYSA-N,COC(=O)C1=CC(Br)=C(O)C=C1,-3.17,0.0,1,G1,231.045,1.9413,47.14630000000002,12.0,3.0,1.0,4.0,1.0,64.0,1.0,0.0,0.0,1.0,46.53,78.09813603567821,3.0455637915397915,309.1713244639388,1,7742,training
-F-501,"4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide","InChI=1S/C10H12N4O2S2/c1-2-9-12-13-10(17-9)14-18(15,16)8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,13,14)",SVYBEBLNQGDRHF-UHFFFAOYSA-N,CCC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1,-3.12,0.5900000000000001,2,G2,284.366,1.4835,70.94990000000003,18.0,6.0,2.0,8.0,4.0,96.0,2.0,0.0,0.0,2.0,97.97,108.91702312809932,2.2365806023872,634.1522203296346,1,7742,training
-F-503,2-[2-(2-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid,"InChI=1S/C18H14O8/c19-15(20)11-5-1-3-7-13(11)17(23)25-9-10-26-18(24)14-8-4-2-6-12(14)16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)",KJDIOINTBBPCAD-UHFFFAOYSA-N,O=C(O)C1=C(C(=O)OCCOC(=O)C2=C(C(=O)O)C=CC=C2)C=CC=C1,-2.83,0.0,1,G1,358.302,2.0968,87.36760000000002,26.0,6.0,2.0,8.0,7.0,134.0,2.0,0.0,0.0,2.0,127.2,147.13979637552148,1.914909321044272,784.2745275041749,1,7742,training
-F-507,"6,7-Dimethoxy-4-nitro-2-benzofuran-1(3H)-one","InChI=1S/C10H9NO6/c1-15-7-3-6(11(13)14)5-4-17-10(12)8(5)9(7)16-2/h3H,4H2,1-2H3",ZPEFPSJMGSVLKW-UHFFFAOYSA-N,COc1cc(c2COC(=O)c2c1OC)[N+]([O-])=O,-3.21,0.0,1,G1,239.183,1.2824,55.31990000000001,17.0,6.0,0.0,7.0,3.0,90.0,1.0,0.0,1.0,2.0,87.9,96.04047393461836,2.767411076626991,510.0078536906381,1,7742,training
-F-509,4-(4-hydroxyphenyl)iminopentan-2-one,"InChI=1S/C11H13NO2/c1-8(7-9(2)13)12-10-3-5-11(14)6-4-10/h3-6,14H,7H2,1-2H3",GXBTYOQGQXQWOE-UHFFFAOYSA-N,CC(=O)CC(C)=NC1=CC=C(O)C=C1,-3.59,0.0,1,G1,191.23,2.4637,56.17380000000004,14.0,3.0,1.0,3.0,3.0,74.0,1.0,0.0,0.0,1.0,49.66,83.10719202957992,2.757267842814972,352.0552102988481,1,7742,training
-F-511,"4,4-Diethyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl acetate","InChI=1S/C15H18N2O3/c1-4-15(5-2)13(20-11(3)18)16-17(14(15)19)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3",SEPAGOPNRMITGC-UHFFFAOYSA-N,CCC1(CC)C(=O)N(C2=CC=CC=C2)N=C1OC(C)=O,-3.54,0.0,1,G1,274.32,2.716200000000001,76.14400000000003,20.0,4.0,0.0,5.0,3.0,106.0,1.0,0.0,1.0,2.0,58.970000000000006,117.77193260143012,2.447833684871614,547.4968704074944,1,7742,training
-F-513,"methyl 3,5-dihydroxy-4-methoxybenzoate","InChI=1S/C9H10O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3",SUGIJIFASYORQN-UHFFFAOYSA-N,COC(=O)C1=CC(O)=C(OC)C(O)=C1,-1.6,0.0,1,G1,198.174,0.8929999999999998,47.66310000000002,14.0,5.0,2.0,5.0,2.0,76.0,1.0,0.0,0.0,1.0,75.99000000000001,80.50330952613635,3.2018062998707224,335.215100846296,1,7742,training
-F-514,2-amino-5-hydroxynaphthalene-1-sulfonic acid,"InChI=1S/C10H9NO4S/c11-8-5-4-6-7(2-1-3-9(6)12)10(8)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)",VNIRTZCEEXVSGC-UHFFFAOYSA-N,NC1=CC=C2C(O)=CC=CC2=C1S(=O)(=O)O,-2.06,0.0,1,G1,239.252,1.3743000000000003,59.83980000000001,16.0,4.0,3.0,6.0,1.0,84.0,2.0,0.0,0.0,2.0,100.62,91.8758281104815,3.029062156070062,663.8185193123855,1,7742,training
-F-519,7-aminonaphthalene-1-sulfonic acid,"InChI=1S/C10H9NO3S/c11-8-5-4-7-2-1-3-10(9(7)6-8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",FYVOTMMSGKWFPK-UHFFFAOYSA-N,NC1=CC2=C(S(=O)(=O)O)C=CC=C2C=C1,-2.54,0.0149999999999999,2,G3,223.253,1.6687000000000003,58.17500000000002,15.0,3.0,2.0,5.0,1.0,78.0,2.0,0.0,0.0,2.0,80.39,87.08159435828551,2.9228020392601675,619.6001475530924,1,7742,training
-F-521,2-acetamido-3-(4-hydroxyphenyl)propanoic acid,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)",CAHKINHBCWCHCF-UHFFFAOYSA-N,CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O,0.01,0.0,1,G1,223.228,0.5239999999999998,57.05130000000002,16.0,3.0,3.0,5.0,4.0,86.0,1.0,0.0,0.0,1.0,86.63000000000001,92.71748757956762,2.712342256751654,385.4759654533223,1,7742,training
-F-524,2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid,"InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)",XBGGUPMXALFZOT-UHFFFAOYSA-N,NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O,-0.73,0.0,1,G1,238.243,-0.5371999999999997,60.43170000000002,17.0,4.0,4.0,6.0,5.0,92.0,1.0,0.0,0.0,1.0,112.65000000000002,98.05737827658034,2.69541709424604,402.43738729093104,1,7742,training
-F-526,4-(2-hydroxyphenyl)iminopentan-2-one,"InChI=1S/C11H13NO2/c1-8(7-9(2)13)12-10-5-3-4-6-11(10)14/h3-6,14H,7H2,1-2H3",RQKRHXNIJJNDGM-UHFFFAOYSA-N,CC(=O)CC(C)=NC1=C(O)C=CC=C1,-3.55,0.0,1,G1,191.23,2.4637,56.17380000000004,14.0,3.0,1.0,3.0,3.0,74.0,1.0,0.0,0.0,1.0,49.66,83.10719202957992,2.8599492733131004,369.3052102988483,1,7742,training
-F-531,2-[(2-aminophenyl)methylideneamino]phenol,"InChI=1S/C13H12N2O/c14-11-6-2-1-5-10(11)9-15-12-7-3-4-8-13(12)16/h1-9,16H,14H2",ODTBAYMRNMZGQX-UHFFFAOYSA-N,NC1=C(C=NC2=C(O)C=CC=C2)C=CC=C1,-3.64,0.0,1,G1,212.252,2.7250000000000005,66.21520000000002,16.0,3.0,2.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,58.61,93.88288637502646,2.28803107215856,473.3459730554756,1,7742,training
-F-533,4-methoxysulfonylbenzoic acid,"InChI=1S/C8H8O5S/c1-13-14(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",IOOIOUOLXVONAC-UHFFFAOYSA-N,COS(=O)(=O)C1=CC=C(C(=O)O)C=C1,-3.05,0.0,1,G1,216.214,0.7199000000000002,47.596100000000014,14.0,4.0,1.0,6.0,3.0,76.0,1.0,0.0,0.0,1.0,80.67,81.06499068788146,3.124476768182015,431.3043725692778,1,7742,training
-F-534,Cinnamyl anthranilate,"InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2",GABQNAFEZZDSCM-UHFFFAOYSA-N,NC1=C(C(=O)OCC=CC2=CC=CC=C2)C=CC=C1,-6.04,0.0,1,G1,253.301,3.139000000000002,76.61290000000004,19.0,3.0,1.0,3.0,4.0,96.0,2.0,0.0,0.0,2.0,52.32000000000001,111.87362077752655,1.881853838733928,576.3126215016729,1,7742,training
-F-535,2-[(2-amino-2-phenylacetyl)amino]acetic acid,"InChI=1S/C10H12N2O3/c11-9(7-4-2-1-3-5-7)10(15)12-6-8(13)14/h1-5,9H,6,11H2,(H,12,15)(H,13,14)",LJXOMNKURQBXLP-UHFFFAOYSA-N,NC(C(=O)NCC(=O)O)C1=CC=CC=C1,-1.41,0.0,1,G1,208.217,-0.1127999999999995,54.015900000000016,15.0,3.0,3.0,5.0,4.0,80.0,1.0,0.0,0.0,1.0,92.42,86.8982024099877,2.5721007351655616,350.94495041448823,1,7742,training
-F-537,4-[4-(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one,"InChI=1S/C16H20N2O2/c1-11(9-13(3)19)17-15-5-7-16(8-6-15)18-12(2)10-14(4)20/h5-8H,9-10H2,1-4H3",OZPNAHBGWVFYIF-UHFFFAOYSA-N,CC(=O)CC(C)=NC1=CC=C(N=C(C)CC(C)=O)C=C1,-1.89,0.0,1,G1,272.348,3.829600000000003,82.57600000000004,20.0,4.0,0.0,4.0,6.0,106.0,1.0,0.0,0.0,1.0,58.86,119.19451343527084,2.786445069608509,503.3445338485066,1,7742,training
-F-540,2-(phenyl-(phenylmethylsulfanylcarbothioyl)amino)acetic acid,"InChI=1S/C16H15NO2S2/c18-15(19)11-17(14-9-5-2-6-10-14)16(20)21-12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19)",QJYFZGZQJOGQTO-UHFFFAOYSA-N,O=C(O)CN(C(=S)SCC1=CC=CC=C1)C1=CC=CC=C1,-3.92,0.0,1,G1,317.435,3.7959000000000014,91.75880000000002,21.0,3.0,1.0,5.0,5.0,108.0,2.0,0.0,0.0,2.0,40.54,133.14574557816076,2.0603369865098737,602.1887457467012,1,7742,training
-F-543,"4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid","InChI=1S/C16H17F3N2O6/c1-27-14(25)11(7-9-5-3-2-4-6-9)20-13(24)10(8-12(22)23)21-15(26)16(17,18)19/h2-6,10-11H,7-8H2,1H3,(H,20,24)(H,21,26)(H,22,23)",CSFFTSRVLXCIIG-UHFFFAOYSA-N,COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C(F)(F)F,-2.66,0.0,1,G1,390.314,0.4086999999999992,84.33120000000004,27.0,5.0,3.0,11.0,8.0,148.0,1.0,0.0,0.0,1.0,121.8,151.23102222133582,2.9404105926271744,693.1460679530386,1,7742,training
-F-544,"4-aminonaphthalene-1,2-dione","InChI=1S/C10H7NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5H,11H2",IGONFFFOEMASIA-UHFFFAOYSA-N,NC1=CC(=O)C(=O)C2=C1C=CC=C2,-3.84,0.0,1,G1,173.17100000000002,0.7516,47.94390000000001,13.0,3.0,1.0,3.0,0.0,64.0,1.0,0.0,1.0,2.0,60.16,74.85867228847015,2.717908595470385,432.3058156581232,1,7742,training
-F-547,N-(9H-Fluoren-2-yl)acetamide,"InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)",CZIHNRWJTSTCEX-UHFFFAOYSA-N,CC(=O)NC1=CC2=C(C=C1)C1=C(C=CC=C1)C2,-4.24,0.1924999999999999,2,G3,223.275,3.216200000000001,68.98770000000003,17.0,1.0,1.0,2.0,1.0,84.0,2.0,0.0,1.0,3.0,29.1,100.28887679887342,2.0368668949211246,601.6208569648081,1,7742,training
-F-548,N-(5-chloro-2-nitrophenyl)acetamide,"InChI=1S/C8H7ClN2O3/c1-5(12)10-7-4-6(9)2-3-8(7)11(13)14/h2-4H,1H3,(H,10,12)",YWANGSCDWBUSBK-UHFFFAOYSA-N,CC(=O)NC1=C(C=CC(=C1)Cl)[N+](=O)[O-],-0.99,0.0,1,G1,214.608,2.2066,52.41010000000001,14.0,3.0,1.0,6.0,2.0,74.0,1.0,0.0,0.0,1.0,72.24,84.82891358132345,3.151960315242852,392.1728235731022,1,7742,training
-F-549,2-(2-cyanoethylamino)-3-phenylpropanoic acid,"InChI=1S/C12H14N2O2/c13-7-4-8-14-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,8-9H2,(H,15,16)",RDEPSYXOVXRWGR-UHFFFAOYSA-N,N#CCCNC(CC1=CC=CC=C1)C(=O)O,-1.49,0.0,1,G1,218.256,1.18558,59.80250000000002,16.0,3.0,2.0,4.0,6.0,84.0,1.0,0.0,0.0,1.0,73.12,94.51925352319316,2.5206951904685395,370.3551921578053,1,7742,training
-F-550,4-(Dipropylsulfamoyl)benzoic acid,"InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)",DBABZHXKTCFAPX-UHFFFAOYSA-N,CCCN(CCC)S(=O)(=O)C1=CC=C(C(=O)O)C=C1,-4.02,0.8300000000000001,2,G2,285.36499999999995,2.1955,72.74210000000005,19.0,3.0,1.0,6.0,7.0,106.0,1.0,0.0,0.0,1.0,74.68,113.46236333513149,3.0653305378819278,516.0791280132663,1,7742,training
-F-555,"1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylurea","InChI=1S/C14H18N4O2/c1-4-15-14(20)16-12-10(2)17(3)18(13(12)19)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,16,20)",CCCTUMZHWVZMQA-UHFFFAOYSA-N,CCNC(=O)NC1=C(C)N(C)N(C2=CC=CC=C2)C1=O,-1.83,0.0,1,G1,274.324,1.6258200000000005,78.44240000000002,20.0,4.0,2.0,6.0,3.0,106.0,2.0,0.0,0.0,2.0,68.06,116.55318140840386,2.471491534642712,670.4726173995319,1,7742,training
-F-559,N-(4-Chlorophenyl)-n-hydroxy-4-methylbenzamide,"InChI=1S/C14H12ClNO2/c1-10-2-4-11(5-3-10)14(17)16(18)13-8-6-12(15)7-9-13/h2-9,18H,1H3",IBCDULLCLULASH-UHFFFAOYSA-N,CC1=CC=C(C(=O)N(O)C2=CC=C(Cl)C=C2)C=C1,-4.42,0.0,1,G1,261.708,3.684420000000002,71.22700000000003,18.0,2.0,1.0,4.0,2.0,92.0,2.0,0.0,0.0,2.0,40.540000000000006,110.191275803157,2.228964048698001,549.0116041712566,1,7742,training
-F-562,4-[(4-carboxyphenyl)-phenylphosphoryl]benzoic acid,"InChI=1S/C20H15O5P/c21-19(22)14-6-10-17(11-7-14)26(25,16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(23)24/h1-13H,(H,21,22)(H,23,24)",UVTXHAOLTBFLDL-UHFFFAOYSA-N,O=C(O)C1=CC=C(P(=O)(C2=CC=CC=C2)C2=CC=C(C(=O)O)C=C2)C=C1,-6.01,0.0,1,G1,366.3090000000001,2.7224000000000004,99.75310000000005,26.0,3.0,2.0,6.0,5.0,130.0,3.0,0.0,0.0,3.0,91.67,149.4765873649912,2.1848615832074536,931.1362389795286,1,7742,training
-F-566,Fumaranilic acid,"InChI=1S/C10H9NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)",WHZLCOICKHIPRL-UHFFFAOYSA-N,O=C(O)C=CC(=O)NC1=CC=CC=C1,-2.72,0.0,1,G1,191.18600000000004,1.2658999999999998,51.84750000000002,14.0,2.0,2.0,4.0,3.0,72.0,1.0,0.0,0.0,1.0,66.39999999999999,80.86870868079075,2.540353584979256,356.8896771549849,1,7742,training
-F-567,4-(hydroxy-phenylphosphoryl)benzoic acid,"InChI=1S/C13H11O4P/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H,(H,14,15)(H,16,17)",BFSMULOSYIQCGJ-UHFFFAOYSA-N,O=C(O)C1=CC=C(P(=O)(O)C2=CC=CC=C2)C=C1,-4.07,0.0,1,G1,262.201,1.606,68.93660000000003,18.0,2.0,2.0,5.0,3.0,92.0,2.0,0.0,0.0,2.0,74.6,103.97969920261404,2.421622727726618,604.6481876443656,1,7742,training
-F-568,"N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]acetamide","InChI=1S/C12H13N3O3S2/c1-8-7-19-12(13-8)15-20(17,18)11-5-3-10(4-6-11)14-9(2)16/h3-7H,1-2H3,(H,13,15)(H,14,16)",UTTXCVWQZVYQRZ-UHFFFAOYSA-N,CC(=O)NC1=CC=C(S(=O)(=O)NC2=NC(C)=CS2)C=C1,-4.15,0.0,1,G1,311.388,2.21072,78.40520000000002,20.0,5.0,2.0,8.0,4.0,106.0,2.0,0.0,0.0,2.0,88.16,120.46535727978372,2.187893752522556,720.6607514647217,1,7742,training
-F-570,"4-amino-N-(5,6,7,8-tetrahydroquinazolin-2-yl)benzenesulfonamide","InChI=1S/C14H16N4O2S/c15-11-5-7-12(8-6-11)21(19,20)18-14-16-9-10-3-1-2-4-13(10)17-14/h5-9H,1-4,15H2,(H,16,17,18)",IPDKSGJFMBIZJI-UHFFFAOYSA-N,NC1=CC=C(S(=O)(=O)NC2=NC3=C(C=N2)CCCC3)C=C1,-3.65,0.0,1,G1,304.37500000000006,1.7384,80.33690000000003,21.0,5.0,2.0,7.0,3.0,110.0,2.0,0.0,1.0,3.0,97.97,123.03225936454707,1.866855268868068,757.0435170882008,1,7742,training
-F-572,2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid,"InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)",LHSGPCFBGJHPCY-UHFFFAOYSA-N,CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O,-1.58,0.0,1,G1,294.35100000000006,0.8774999999999995,78.80770000000004,21.0,4.0,4.0,6.0,7.0,116.0,1.0,0.0,0.0,1.0,112.65000000000002,123.5171467341668,2.673148668807994,484.95191399679527,1,7742,training
-F-573,1-cyclohexyl-3-(2-dimethylaminoethyl)urea,"InChI=1S/C11H23N3O/c1-14(2)9-8-12-11(15)13-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H2,12,13,15)",NZEDGSZBHQVOJM-UHFFFAOYSA-N,CN(C)CCNC(=O)NC1CCCCC1,-0.66,0.0,1,G1,213.32499999999996,1.1798999999999995,61.96140000000004,15.0,2.0,2.0,4.0,4.0,88.0,0.0,1.0,1.0,1.0,44.370000000000005,92.40392115572962,2.0631539775049768,188.27205538366195,1,7742,training
-F-574,1-diethylaminopropan-2-yl 4-aminobenzoate,"InChI=1S/C14H22N2O2/c1-4-16(5-2)10-11(3)18-14(17)12-6-8-13(15)9-7-12/h6-9,11H,4-5,10,15H2,1-3H3",ZUNAJHZCXSUXGT-UHFFFAOYSA-N,CCN(CC)CC(C)OC(=O)C1=CC=C(N)C=C1,-2.35,0.0,1,G1,250.342,2.1559,73.51990000000004,18.0,4.0,1.0,4.0,6.0,100.0,1.0,0.0,0.0,1.0,55.56,108.72573173143658,2.510459435961105,371.88531078577785,1,7742,training
-F-575,2-diethylaminopropyl 4-aminobenzoate,"InChI=1S/C14H22N2O2/c1-4-16(5-2)11(3)10-18-14(17)12-6-8-13(15)9-7-12/h6-9,11H,4-5,10,15H2,1-3H3",AAKAAFFHKNBIKB-UHFFFAOYSA-N,CCN(CC)C(C)COC(=O)C1=CC=C(N)C=C1,-2.38,0.0,1,G1,250.342,2.1559,73.51990000000004,18.0,4.0,1.0,4.0,6.0,100.0,1.0,0.0,0.0,1.0,55.56,108.72573173143655,2.4804620482578987,371.88531078577785,1,7742,training
-F-576,2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid,"InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)",AUEJLPRZGVVDNU-UHFFFAOYSA-N,CC(C)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O,-2.07,0.0,1,G1,294.351,0.8774999999999995,78.80770000000004,21.0,4.0,4.0,6.0,7.0,116.0,1.0,0.0,0.0,1.0,112.65000000000002,123.5171467341668,2.5995644708324352,484.95191399679527,1,7742,training
-F-578,"1-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea","InChI=1S/C16H22N4O2/c1-4-5-11-17-16(22)18-14-12(2)19(3)20(15(14)21)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H2,17,18,22)",PQFDUCZWWSHNBL-UHFFFAOYSA-N,CCCCNC(=O)NC1=C(C)N(C)N(C2=CC=CC=C2)C1=O,-1.63,0.0,1,G1,302.37800000000004,2.4060200000000007,87.67640000000004,22.0,4.0,2.0,6.0,5.0,118.0,2.0,0.0,0.0,2.0,68.06,129.28306563719707,2.2732218923072174,700.9261524708671,1,7742,training
-F-580,"[4-(furan-2-carbonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-furan-2-ylmethanone",InChI=1S/C12H6N2O6/c15-11(7-3-1-5-18-7)9-10(14(17)20-13-9)12(16)8-4-2-6-19-8/h1-6H,CFCYEMMQXVMYQE-UHFFFAOYSA-N,C1=COC(=C1)C(=O)C2=NO[N+](=C2C(=O)C3=CC=CO3)[O-],-3.85,0.0,1,G1,274.18800000000005,0.956,59.74400000000001,20.0,7.0,0.0,8.0,4.0,100.0,3.0,0.0,0.0,3.0,113.39,110.28176006443728,2.063417722886021,754.0878252529661,1,7742,training
-F-585,"(~{N}~{Z})-~{N}-[(2~{Z})-2-hydroxyimino-4-(2,4,4-trimethylpentan-2-yl)cyclohexylidene]hydroxylamine","InChI=1S/C14H26N2O2/c1-13(2,3)9-14(4,5)10-6-7-11(15-17)12(8-10)16-18/h10,17-18H,6-9H2,1-5H3/b15-11-,16-12-",OQMVJRGYOSUMIM-NFLUSIDLSA-N,CC(C)(C)CC(C)(C)C1CC/C(=N/O)/C(=N\O)/C1,-6.41,0.0,1,G1,254.374,3.909300000000002,73.63700000000003,18.0,4.0,2.0,4.0,2.0,104.0,0.0,1.0,1.0,1.0,65.18,109.76485683652444,2.8050508857792265,351.29571729897583,1,7742,training
-F-586,"3-(3,4-dihydroxyphenyl)-2-methylaminopropanoic acid","InChI=1S/C10H13NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,11-13H,4H2,1H3,(H,14,15)",QZIWDCLHLOADPK-UHFFFAOYSA-N,CNC(CC1=CC(O)=C(O)C=C1)C(=O)O,-1.02,0.0,1,G1,211.217,0.3128999999999996,53.95910000000002,15.0,4.0,4.0,5.0,4.0,82.0,1.0,0.0,0.0,1.0,89.79,86.98525711732326,2.7964471929115557,364.4400629123248,1,7742,training
-F-588,"2-acetamido-3-(3,4-dichlorophenyl)sulfanylpropanoic acid","InChI=1S/C11H11Cl2NO3S/c1-6(15)14-10(11(16)17)5-18-7-2-3-8(12)9(13)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)",JYWAYDDGOPHFIS-UHFFFAOYSA-N,CC(=O)NC(CSC1=CC(Cl)=C(Cl)C=C1)C(=O)O,-2.89,0.0,1,G1,308.18600000000004,2.6748000000000003,72.42650000000003,18.0,3.0,2.0,7.0,5.0,98.0,1.0,0.0,0.0,1.0,66.4,118.65289630650018,2.635165496145983,467.6015890889479,1,7742,training
-F-589,3-[(4-nitrophenyl)carbamoylamino]propanoic acid,"InChI=1S/C10H11N3O5/c14-9(15)5-6-11-10(16)12-7-1-3-8(4-2-7)13(17)18/h1-4H,5-6H2,(H,14,15)(H2,11,12,16)",MYMZLBHZVRWYRE-UHFFFAOYSA-N,C1=CC(=CC=C1NC(=O)NCCC(=O)O)[N+](=O)[O-],-2.7,0.0,1,G1,253.21399999999997,1.1909999999999998,62.3706,18.0,4.0,3.0,8.0,5.0,96.0,1.0,0.0,0.0,1.0,121.57000000000002,101.76114961908284,2.4418166888882142,457.0858852353957,1,7742,training
-F-590,"2-acetamido-3-(2,6-dichlorophenyl)sulfanylpropanoic acid","InChI=1S/C11H11Cl2NO3S/c1-6(15)14-9(11(16)17)5-18-10-7(12)3-2-4-8(10)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)",DQJMRHANOSWXOV-UHFFFAOYSA-N,CC(=O)NC(CSC1=C(Cl)C=CC=C1Cl)C(=O)O,-2.31,0.0,1,G1,308.18600000000004,2.6748000000000003,72.42650000000003,18.0,3.0,2.0,7.0,5.0,98.0,1.0,0.0,0.0,1.0,66.4,118.65289630650018,2.7275543083256304,447.351589088948,1,7742,training
-F-591,2-[bis(2-cyanoethyl)amino]-3-(4-hydroxyphenyl)propanoic acid,"InChI=1S/C15H17N3O3/c16-7-1-9-18(10-2-8-17)14(15(20)21)11-12-3-5-13(19)6-4-12/h3-6,14,19H,1-2,9-11H2,(H,20,21)",QGZBWVROTIMWPF-UHFFFAOYSA-N,N#CCCN(CCC#N)C(CC1=CC=C(O)C=C1)C(=O)O,-1.68,0.0,1,G1,287.319,1.51726,75.26760000000003,21.0,5.0,2.0,6.0,8.0,110.0,1.0,0.0,0.0,1.0,108.35,123.01086478664308,2.846922292190751,524.7676493751201,1,7742,training
-F-596,ethyl 2-hydroxy-2-phenylacetate,"InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3",SAXHIDRUJXPDOD-UHFFFAOYSA-N,CCOC(=O)C(O)C1=CC=CC=C1,-1.26,0.0,1,G1,180.203,1.2831,48.03480000000003,13.0,3.0,1.0,3.0,3.0,70.0,1.0,0.0,0.0,1.0,46.53,76.96047265883006,2.679169490343547,268.7581641533625,1,7742,training
-F-599,2-phenylsulfonylpropanoic acid,"InChI=1S/C9H10O4S/c1-7(9(10)11)14(12,13)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)",WIQURXUWPJLEDJ-UHFFFAOYSA-N,CC(C(=O)O)S(=O)(=O)C1=CC=CC=C1,-0.89,0.0,1,G1,214.242,0.9334,50.72560000000003,14.0,3.0,1.0,5.0,3.0,76.0,1.0,0.0,0.0,1.0,71.44,82.10738369671317,3.162187480939587,421.38499327031263,1,7742,training
-F-600,2-(benzoylamino)-3-hydroxybutanoic acid,"InChI=1S/C11H13NO4/c1-7(13)9(11(15)16)12-10(14)8-5-3-2-4-6-8/h2-7,9,13H,1H3,(H,12,14)(H,15,16)",IOQIWWTVXOPYQR-UHFFFAOYSA-N,CC(O)C(NC(=O)C1=CC=CC=C1)C(=O)O,-1.23,0.0,1,G1,223.228,0.2503999999999999,57.01280000000003,16.0,3.0,3.0,5.0,4.0,86.0,1.0,0.0,0.0,1.0,86.63000000000001,92.71748757956762,2.7354196990238284,374.83076936577584,1,7742,training
-F-601,2-(carboxymethylsulfanyl)-2-phenylacetic acid,"InChI=1S/C10H10O4S/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)",AIUNWFBYULOSRS-UHFFFAOYSA-N,O=C(O)CSC(C(=O)O)C1=CC=CC=C1,-1.23,0.03705,2,G3,226.253,1.6301,56.912600000000026,15.0,3.0,2.0,5.0,5.0,80.0,1.0,0.0,0.0,1.0,74.6,90.9257933069282,2.7504014279867066,349.69983791665175,1,7742,training
-F-602,2-methyl-4-oxo-4-(phenylamino)butanoic acid,"InChI=1S/C11H13NO3/c1-8(11(14)15)7-10(13)12-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)(H,14,15)",WOTSYQVYXBEKOX-UHFFFAOYSA-N,CC(CC(=O)NC1=CC=CC=C1)C(=O)O,0.39,0.0,1,G1,207.229,1.7359,56.48850000000002,15.0,2.0,2.0,4.0,4.0,80.0,1.0,0.0,0.0,1.0,66.4,87.92325382737161,2.468361621306757,348.11048355835163,1,7742,training
-F-604,"N,N-Dimethyl-2-(phenylsulfonyl)propanamide","InChI=1S/C11H15NO3S/c1-9(11(13)12(2)3)16(14,15)10-7-5-4-6-8-10/h4-9H,1-3H3",OFPHVMUTNZBKLX-UHFFFAOYSA-N,CC(C(=O)N(C)C)S(=O)(=O)C1=CC=CC=C1,-0.87,0.0,1,G1,241.312,0.9369999999999996,61.78380000000004,16.0,3.0,0.0,5.0,3.0,88.0,1.0,0.0,0.0,1.0,54.45,95.80286784351377,3.0918683572038965,465.2628592475589,1,7742,training
-F-605,2-(benzoylamino)-3-methoxybutanoic acid,"InChI=1S/C12H15NO4/c1-8(17-2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)",ZRRFZADKYTXPJU-UHFFFAOYSA-N,COC(C)C(NC(=O)C1=CC=CC=C1)C(=O)O,-1.74,0.0,1,G1,237.255,0.9045,61.803000000000026,17.0,3.0,2.0,5.0,5.0,92.0,1.0,0.0,0.0,1.0,75.63,99.40174117127512,2.7484567111037683,390.75191905309794,1,7742,training
-F-606,2-(carboxymethylamino)-3-phenylpropanoic acid,"InChI=1S/C11H13NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)",FVQDAMVODWHNOJ-UHFFFAOYSA-N,O=C(O)CNC(CC1=CC=CC=C1)C(=O)O,-2.16,0.0,1,G1,223.228,0.3564999999999995,57.20830000000002,16.0,3.0,3.0,5.0,6.0,86.0,1.0,0.0,0.0,1.0,86.63000000000001,92.71748757956762,2.5805999385186738,363.5071288922052,1,7742,training
-F-607,"2-(2,4,5-trichlorophenoxy)propanoic acid","InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)",ZLSWBLPERHFHIS-UHFFFAOYSA-N,CC(OC1=C(Cl)C=C(Cl)C(Cl)=C1)C(=O)O,-3.55,0.01465,2,G3,269.511,3.4987000000000013,59.197800000000015,15.0,2.0,1.0,6.0,3.0,82.0,1.0,0.0,0.0,1.0,46.53,101.50532922507848,2.952681123248563,392.4341135811158,1,7742,training
-F-608,2-[(3-nitrobenzoyl)amino]propanoic acid,"InChI=1S/C10H10N2O5/c1-6(10(14)15)11-9(13)7-3-2-4-8(5-7)12(16)17/h2-6H,1H3,(H,11,13)(H,14,15)",CDBXKLYOJGRINM-UHFFFAOYSA-N,CC(C(=O)O)NC(=O)C1=CC(=CC=C1)[N+](=O)[O-],-1.8,0.0,1,G1,238.199,0.7976999999999999,57.66040000000001,17.0,4.0,2.0,7.0,4.0,90.0,1.0,0.0,0.0,1.0,109.54000000000002,96.21128743547476,2.8576841289478523,471.51899101285335,1,7742,training
-F-609,2-(carboxymethylamino)-3-(4-hydroxyphenyl)propanoic acid,"InChI=1S/C11H13NO5/c13-8-3-1-7(2-4-8)5-9(11(16)17)12-6-10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)(H,16,17)",RNMSZIWXOVWGMI-UHFFFAOYSA-N,O=C(O)CNC(CC1=CC=C(O)C=C1)C(=O)O,-2.59,0.0,1,G1,239.227,0.0620999999999998,58.87310000000002,17.0,4.0,4.0,6.0,6.0,92.0,1.0,0.0,0.0,1.0,106.86,97.51172133176364,2.628516125878083,400.8277468164942,1,7742,training
-F-613,1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one,"InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3",AGAHNABIDCTLHW-UHFFFAOYSA-N,CC1=CC=C(C2(O)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C=C1,-4.35,0.0,1,G1,355.4530000000001,4.080620000000003,100.71430000000004,26.0,3.0,1.0,4.0,6.0,138.0,2.0,1.0,1.0,3.0,40.54,154.01321224136723,1.4445792101332056,731.7424939622124,1,7742,training
-F-617,"2,2'-(1,2-Ethanediyldisulfanediyl)bis(phenylacetic acid)","InChI=1S/C18H18O4S2/c19-17(20)15(13-7-3-1-4-8-13)23-11-12-24-16(18(21)22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)",UAFWZTUMPCUHHG-UHFFFAOYSA-N,O=C(O)C(SCCSC(C(=O)O)C1=CC=CC=C1)C1=CC=CC=C1,-3.41,0.0,1,G1,362.4720000000001,4.104600000000003,98.55360000000005,24.0,4.0,2.0,6.0,9.0,126.0,2.0,0.0,0.0,2.0,74.6,148.8358817671507,1.900700189196723,601.733682528477,1,7742,training
-F-618,2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid,"InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)",HIINQLBHPIQYHN-UHFFFAOYSA-N,NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC(=O)O,-1.47,0.0,1,G1,295.295,-1.420999999999999,73.44140000000003,21.0,5.0,5.0,8.0,7.0,114.0,1.0,0.0,0.0,1.0,141.74999999999997,120.49864678902536,2.3529995364413367,515.0429464929127,1,7742,training
-F-619,"1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylurea","InChI=1S/C18H18N4O2/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h3-12H,1-2H3,(H2,19,20,24)",MHDYKXPQKDDFFZ-UHFFFAOYSA-N,CC1=C(NC(=O)NC2=CC=CC=C2)C(=O)N(C2=CC=CC=C2)N1C,-2.3,0.0,1,G1,322.36800000000005,3.128420000000001,94.8304,24.0,4.0,2.0,6.0,3.0,122.0,3.0,0.0,0.0,3.0,68.06,138.8803913856747,1.8957785399330216,911.4418611155024,1,7742,training
-F-621,1-(4-hydroxy-3-methylphenyl)-3-methylbutan-1-one,"InChI=1S/C12H16O2/c1-8(2)6-12(14)10-4-5-11(13)9(3)7-10/h4-5,7-8,13H,6H2,1-3H3",KDSZUDODQQARLW-UHFFFAOYSA-N,CC1=C(O)C=CC(C(=O)CC(C)C)=C1,-1.98,0.0,1,G1,192.258,2.929420000000001,56.62930000000004,14.0,2.0,1.0,2.0,3.0,76.0,1.0,0.0,0.0,1.0,37.3,84.57681165811638,2.8604835348547297,340.17500780185213,1,7742,training
-F-623,"(1E,2Z)-4-Ethyl-N,N'-dihydroxy-1,2-cyclohexanediimine","InChI=1S/C8H14N2O2/c1-2-6-3-4-7(9-11)8(5-6)10-12/h6,11-12H,2-5H2,1H3",GBAJQUQTRTUWDV-UHFFFAOYSA-N,CCC1CCC(=NO)C(=NO)C1,-1.83,0.0,1,G1,170.212,1.8569,46.07500000000002,12.0,4.0,2.0,4.0,1.0,68.0,0.0,1.0,1.0,1.0,65.18,71.5752041501448,2.6666807294053543,211.10339998727648,1,7742,training
-F-625,ethyl 3-bromo-4-hydroxybenzoate,"InChI=1S/C9H9BrO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,11H,2H2,1H3",CMXRBHNFKLKRFS-UHFFFAOYSA-N,CCOC(=O)C1=CC(Br)=C(O)C=C1,-3.39,0.0,1,G1,245.072,2.3314000000000004,51.76330000000002,13.0,3.0,1.0,4.0,2.0,70.0,1.0,0.0,0.0,1.0,46.53,84.46307815007482,2.9029492111309563,322.6358947688087,1,7742,training
-F-626,2-(4-phenylphenyl)acetamide,"InChI=1S/C14H13NO/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H2,15,16)",JJLKXBIUMBGNNY-UHFFFAOYSA-N,NC(=O)CC1=CC=C(C2=CC=CC=C2)C=C1,-3.33,0.0,1,G1,211.264,2.3814,64.77640000000002,16.0,1.0,1.0,2.0,3.0,80.0,2.0,0.0,0.0,2.0,43.09,94.71979435141073,2.228677125948167,473.8483450839556,1,7742,training
-F-627,propyl 3-chloro-4-hydroxybenzoate,"InChI=1S/C10H11ClO3/c1-2-5-14-10(13)7-3-4-9(12)8(11)6-7/h3-4,6,12H,2,5H2,1H3",BSIHCYCJEOIHQZ-UHFFFAOYSA-N,CCCOC(=O)C1=CC(Cl)=C(O)C=C1,-3.38,0.0,1,G1,214.648,2.612400000000001,53.69030000000003,14.0,3.0,1.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,87.26373888571175,2.755619609872736,336.13903760611623,1,7742,training
-F-628,propyl 3-bromo-4-hydroxybenzoate,"InChI=1S/C10H11BrO3/c1-2-5-14-10(13)7-3-4-9(12)8(11)6-7/h3-4,6,12H,2,5H2,1H3",HLGLZIHUZLGLGS-UHFFFAOYSA-N,CCCOC(=O)C1=CC(Br)=C(O)C=C1,-3.51,0.0,1,G1,259.09899999999993,2.7215000000000007,56.38030000000003,14.0,3.0,1.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,46.53,90.82802026447143,2.755619609872736,336.13903760611623,1,7742,training
-F-629,"4-[3-(4-hydroxyphenyl)-1,1-dioxobenzo[c]oxathiol-3-yl]phenol","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",BELBBZDIHDAJOR-UHFFFAOYSA-N,O=S1(=O)OC(C2=CC=C(O)C=C2)(C2=CC=C(O)C=C2)C2=C1C=CC=C2,-3.07,0.0,1,G1,354.3830000000001,3.108600000000001,90.8084,25.0,5.0,2.0,6.0,2.0,126.0,3.0,0.0,1.0,4.0,83.83000000000001,144.44111748423592,2.081243977967117,992.4323800368252,1,7742,training
-F-630,5-nitro-2-prop-2-enoxyaniline,"InChI=1S/C9H10N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h2-4,6H,1,5,10H2",FLPHVXHNKUPMTF-UHFFFAOYSA-N,C=CCOC1=C(C=C(C=C1)[N+](=O)[O-])N,-2.8,0.0,1,G1,194.19,1.7417999999999998,53.20080000000001,14.0,4.0,1.0,5.0,4.0,74.0,1.0,0.0,0.0,1.0,78.39,80.94303807952193,2.891182708072889,363.0747413207328,1,7742,training
-F-631,1-(4-methoxyphenyl)-1-methylurea,"InChI=1S/C9H12N2O2/c1-11(9(10)12)7-3-5-8(13-2)6-4-7/h3-6H,1-2H3,(H2,10,12)",FMZVAQGPUASACA-UHFFFAOYSA-N,COC1=CC=C(N(C)C(N)=O)C=C1,-1.16,0.0,1,G1,180.207,1.2101,50.98040000000002,13.0,2.0,1.0,4.0,2.0,70.0,1.0,0.0,0.0,1.0,55.56,76.90102115945353,2.8531570402611086,294.9879407824652,1,7742,training
-F-634,1-(4-ethoxyphenyl)-1-methylurea,"InChI=1S/C10H14N2O2/c1-3-14-9-6-4-8(5-7-9)12(2)10(11)13/h4-7H,3H2,1-2H3,(H2,11,13)",RXJIGRPQCMIWMF-UHFFFAOYSA-N,CCOC1=CC=C(N(C)C(N)=O)C=C1,-1.66,0.0,1,G1,194.234,1.6002,55.59740000000003,14.0,2.0,1.0,4.0,3.0,76.0,1.0,0.0,0.0,1.0,55.56,83.26596327385013,2.7715870204276314,308.4029664102151,1,7742,training
-F-635,2-butoxy-5-nitroaniline,"InChI=1S/C10H14N2O3/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6,11H2,1H3",ZQTPOMUMEJTURV-UHFFFAOYSA-N,CCCCOC1=C(C=C(C=C1)[N+](=O)[O-])N,-3.82,0.0,1,G1,210.233,2.3559,57.911800000000014,15.0,4.0,1.0,5.0,5.0,82.0,1.0,0.0,0.0,1.0,78.39,87.99758322610279,2.702776850352066,352.5207793847902,1,7742,training
-F-636,2-methoxy-5-methylbenzenesulfonamide,"InChI=1S/C8H11NO3S/c1-6-3-4-7(12-2)8(5-6)13(9,10)11/h3-5H,1-2H3,(H2,9,10,11)",NNBCTZQYASZPPO-UHFFFAOYSA-N,COC1=C(S(N)(=O)=O)C=C(C)C=C1,-1.53,0.0,1,G1,201.247,0.6510199999999999,49.10420000000002,13.0,3.0,1.0,5.0,2.0,72.0,1.0,0.0,0.0,1.0,69.39,77.37549916722487,3.414548265338522,411.39735775091935,1,7742,training
-F-637,butyl 3-chloro-4-hydroxybenzoate,"InChI=1S/C11H13ClO3/c1-2-3-6-15-11(14)8-4-5-10(13)9(12)7-8/h4-5,7,13H,2-3,6H2,1H3",ZYXCFLLLKGPMBJ-UHFFFAOYSA-N,CCCCOC(=O)C1=CC(Cl)=C(O)C=C1,-3.51,0.0,1,G1,228.675,3.0025000000000013,58.30730000000003,15.0,3.0,1.0,4.0,4.0,82.0,1.0,0.0,0.0,1.0,46.53,93.62868100010834,2.6180849583030543,349.6863125286536,1,7742,training
-F-638,butyl 3-bromo-4-hydroxybenzoate,"InChI=1S/C11H13BrO3/c1-2-3-6-15-11(14)8-4-5-10(13)9(12)7-8/h4-5,7,13H,2-3,6H2,1H3",WDMQSFJGWOROIN-UHFFFAOYSA-N,CCCCOC(=O)C1=CC(Br)=C(O)C=C1,-3.67,0.0,1,G1,273.126,3.111600000000002,60.99730000000003,15.0,3.0,1.0,4.0,4.0,82.0,1.0,0.0,0.0,1.0,46.53,97.19296237886805,2.6180849583030543,349.6863125286536,1,7742,training
-F-639,2-(4-chloro-2-methylphenoxy)ethanethioic S-acid,"InChI=1S/C9H9ClO2S/c1-6-4-7(10)2-3-8(6)12-5-9(11)13/h2-4H,5H2,1H3,(H,11,13)",OELWFMFENYNUQY-UHFFFAOYSA-N,CC1=C(OCC(O)=S)C=CC(Cl)=C1,-3.16,0.0,1,G1,216.689,2.9126200000000004,56.91080000000002,13.0,2.0,1.0,4.0,3.0,70.0,1.0,0.0,0.0,1.0,29.46,87.09605491847623,2.719441518462691,325.3907822709721,1,7742,training
-F-640,Pentyl 3-chloro-4-hydroxybenzoate,"InChI=1S/C12H15ClO3/c1-2-3-4-7-16-12(15)9-5-6-11(14)10(13)8-9/h5-6,8,14H,2-4,7H2,1H3",RNGWSERDYBOYRH-UHFFFAOYSA-N,CCCCCOC(=O)C1=CC(Cl)=C(O)C=C1,-3.95,0.0,1,G1,242.702,3.3926000000000025,62.92430000000004,16.0,3.0,1.0,4.0,5.0,88.0,1.0,0.0,0.0,1.0,46.53,99.99362311450494,2.495637892079632,363.2815474162533,1,7742,training
-F-641,Pentyl 3-bromo-4-hydroxybenzoate,"InChI=1S/C12H15BrO3/c1-2-3-4-7-16-12(15)9-5-6-11(14)10(13)8-9/h5-6,8,14H,2-4,7H2,1H3",FXNNQKLPLOXENK-UHFFFAOYSA-N,CCCCCOC(=O)C1=CC(Br)=C(O)C=C1,-4.1,0.0,1,G1,287.153,3.5017000000000023,65.61430000000003,16.0,3.0,1.0,4.0,5.0,88.0,1.0,0.0,0.0,1.0,46.53,103.55790449326464,2.495637892079632,363.2815474162533,1,7742,training
-F-642,pentyl 4-hydroxy-3-iodobenzoate,"InChI=1S/C12H15IO3/c1-2-3-4-7-16-12(15)9-5-6-11(14)10(13)8-9/h5-6,8,14H,2-4,7H2,1H3",JGHBBCHMWWSORJ-UHFFFAOYSA-N,CCCCCOC(=O)C1=CC(I)=C(O)C=C1,-4.22,0.0,1,G1,334.153,3.3438000000000025,70.63130000000002,16.0,3.0,1.0,4.0,5.0,88.0,1.0,0.0,0.0,1.0,46.53,108.95219500866692,2.495637892079632,363.2815474162533,1,7742,training
-F-643,5-nitro-2-propan-2-yloxyaniline,"InChI=1S/C9H12N2O3/c1-6(2)14-9-4-3-7(11(12)13)5-8(9)10/h3-6H,10H2,1-2H3",NIHHCJZYYQHCHJ-UHFFFAOYSA-N,CC(C)OC1=C(C=C(C=C1)[N+](=O)[O-])N,-2.66,0.0,1,G1,196.206,1.9642,53.27280000000002,14.0,4.0,1.0,5.0,3.0,76.0,1.0,0.0,0.0,1.0,78.39,81.63264111170618,2.9535218149664164,349.9103452953617,1,7742,training
-F-644,4-nitro-3-phenylphenol,"InChI=1S/C12H9NO3/c14-10-6-7-12(13(15)16)11(8-10)9-4-2-1-3-5-9/h1-8,14H",LHJUVPXOXCFLCH-UHFFFAOYSA-N,C1=CC=C(C=C1)C2=C(C=CC(=C2)O)[N+](=O)[O-],-3.63,0.0,1,G1,215.208,2.967400000000002,60.19720000000002,16.0,3.0,1.0,4.0,2.0,80.0,2.0,0.0,0.0,2.0,63.370000000000005,91.9357068002568,2.6301356992221194,523.0420115762224,1,7742,training
-F-645,2-phenylsulfonylpropanamide,"InChI=1S/C9H11NO3S/c1-7(9(10)11)14(12,13)8-5-3-2-4-6-8/h2-7H,1H3,(H2,10,11)",SFNCEGFOAIRTAL-UHFFFAOYSA-N,CC(C(N)=O)S(=O)(=O)C1=CC=CC=C1,-1.64,0.0,1,G1,213.258,0.3340999999999997,52.28420000000003,14.0,3.0,1.0,5.0,3.0,76.0,1.0,0.0,0.0,1.0,77.23,82.65304064152987,3.162187480939587,424.6301057681491,1,7742,training
-F-646,2-nitro-3-phenylphenol,"InChI=1S/C12H9NO3/c14-11-8-4-7-10(12(11)13(15)16)9-5-2-1-3-6-9/h1-8,14H",DRGIJTNVBHIOFB-UHFFFAOYSA-N,C1=CC=C(C=C1)C2=C(C(=CC=C2)O)[N+](=O)[O-],-3.95,0.0,1,G1,215.208,2.967400000000002,60.19720000000002,16.0,3.0,1.0,4.0,2.0,80.0,2.0,0.0,0.0,2.0,63.370000000000005,91.9357068002568,2.6610023155292555,523.0420115762224,1,7742,training
-F-647,1-(4-ethoxyphenyl)-1-ethylurea,"InChI=1S/C11H16N2O2/c1-3-13(11(12)14)9-5-7-10(8-6-9)15-4-2/h5-8H,3-4H2,1-2H3,(H2,12,14)",XLHOPKWSUMNBQP-UHFFFAOYSA-N,CCOC1=CC=C(N(CC)C(N)=O)C=C1,-1.85,0.0,1,G1,208.261,1.9903,60.21440000000003,15.0,2.0,1.0,4.0,4.0,82.0,1.0,0.0,0.0,1.0,55.56,89.63090538824676,2.818160239141558,321.86473577962784,1,7742,training
-F-648,"2-(2,4-dichlorophenoxy)ethanethioic S-acid","InChI=1S/C8H6Cl2O2S/c9-5-1-2-7(6(10)3-5)12-4-8(11)13/h1-3H,4H2,(H,11,13)",YLINLVDPMKICLO-UHFFFAOYSA-N,OC(=S)COC1=C(Cl)C=C(Cl)C=C1,-2.69,0.0,1,G1,237.10700000000003,3.257600000000001,57.18380000000002,13.0,2.0,1.0,5.0,3.0,70.0,1.0,0.0,0.0,1.0,29.46,91.0343790309613,2.719441518462691,327.9201072839529,1,7742,training
-F-649,hexyl 3-chloro-4-hydroxybenzoate,"InChI=1S/C13H17ClO3/c1-2-3-4-5-8-17-13(16)10-6-7-12(15)11(14)9-10/h6-7,9,15H,2-5,8H2,1H3",XYGOUWSAVDEPBE-UHFFFAOYSA-N,CCCCCCOC(=O)C1=CC(Cl)=C(O)C=C1,-4.09,0.0,1,G1,256.729,3.782700000000003,67.54130000000004,17.0,3.0,1.0,4.0,6.0,94.0,1.0,0.0,0.0,1.0,46.53,106.35856522890155,2.389110610031822,376.9273661561467,1,7742,training
-F-650,Hexyl 3-bromo-4-hydroxybenzoate,"InChI=1S/C13H17BrO3/c1-2-3-4-5-8-17-13(16)10-6-7-12(15)11(14)9-10/h6-7,9,15H,2-5,8H2,1H3",VXNRGULEPUZZIY-UHFFFAOYSA-N,CCCCCCOC(=O)C1=CC(Br)=C(O)C=C1,-4.22,0.0,1,G1,301.18,3.891800000000004,70.23130000000003,17.0,3.0,1.0,4.0,6.0,94.0,1.0,0.0,0.0,1.0,46.53,109.92284660766124,2.389110610031822,376.9273661561467,1,7742,training
-F-651,hexyl 4-hydroxy-3-iodobenzoate,"InChI=1S/C13H17IO3/c1-2-3-4-5-8-17-13(16)10-6-7-12(15)11(14)9-10/h6-7,9,15H,2-5,8H2,1H3",NXBCOPCQMVFRPQ-UHFFFAOYSA-N,CCCCCCOC(=O)C1=CC(I)=C(O)C=C1,-4.43,0.0,1,G1,348.18000000000006,3.733900000000003,75.24830000000003,17.0,3.0,1.0,4.0,6.0,94.0,1.0,0.0,0.0,1.0,46.53,115.31713712306352,2.389110610031822,376.9273661561467,1,7742,training
-F-652,"3-(2,3-dimethoxyphenoxy)propane-1,2-diol","InChI=1S/C11H16O5/c1-14-9-4-3-5-10(11(9)15-2)16-7-8(13)6-12/h3-5,8,12-13H,6-7H2,1-2H3",OLYIDXAKNMPQMJ-UHFFFAOYSA-N,COC1=CC=CC(OCC(O)CO)=C1OC,-3.0,0.0,1,G1,228.244,0.4357999999999998,58.13360000000004,16.0,5.0,2.0,5.0,6.0,90.0,1.0,0.0,0.0,1.0,68.15,94.18521688439267,2.782687582506619,326.15100266867165,1,7742,training
-F-653,"3,4,5-Trichloro-2,6-dimethoxyphenol","InChI=1S/C8H7Cl3O3/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h12H,1-2H3",ZZCSBXFJFLSDRR-UHFFFAOYSA-N,COC1=C(O)C(OC)=C(Cl)C(Cl)=C1Cl,-3.41,0.0,1,G1,257.5,3.369600000000001,56.24080000000002,14.0,3.0,1.0,6.0,2.0,78.0,1.0,0.0,0.0,1.0,38.69,96.09241024014496,3.555337924165765,334.3345163250598,1,7742,training
-F-654,"4-dimethylaminobenzene-1,3-dicarboxylic acid","InChI=1S/C10H11NO4/c1-11(2)8-4-3-6(9(12)13)5-7(8)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)",CASPLZGZWQCJGG-UHFFFAOYSA-N,CN(C)C1=C(C(=O)O)C=C(C(=O)O)C=C1,-2.02,0.0,1,G1,209.201,1.149,54.68760000000002,15.0,3.0,2.0,5.0,3.0,80.0,1.0,0.0,0.0,1.0,77.84,86.56251695176634,3.3316097508085614,411.8834572777762,1,7742,training
-F-655,Heptyl 3-chloro-4-hydroxybenzoate,"InChI=1S/C14H19ClO3/c1-2-3-4-5-6-9-18-14(17)11-7-8-13(16)12(15)10-11/h7-8,10,16H,2-6,9H2,1H3",BJEHUIBLBDLXCQ-UHFFFAOYSA-N,CCCCCCCOC(=O)C1=CC(Cl)=C(O)C=C1,-4.23,0.0,1,G1,270.756,4.172800000000003,72.15830000000004,18.0,3.0,1.0,4.0,7.0,100.0,1.0,0.0,0.0,1.0,46.53,112.72350734329817,2.297403074550861,390.6255357814509,1,7742,training
-F-656,Heptyl 3-bromo-4-hydroxybenzoate,"InChI=1S/C14H19BrO3/c1-2-3-4-5-6-9-18-14(17)11-7-8-13(16)12(15)10-11/h7-8,10,16H,2-6,9H2,1H3",ATNJUVPMRFIJJA-UHFFFAOYSA-N,CCCCCCCOC(=O)C1=CC(Br)=C(O)C=C1,-4.42,0.0,1,G1,315.207,4.281900000000005,74.84830000000004,18.0,3.0,1.0,4.0,7.0,100.0,1.0,0.0,0.0,1.0,46.53,116.28778872205784,2.297403074550861,390.6255357814509,1,7742,training
-F-657,heptyl 4-hydroxy-3-iodobenzoate,"InChI=1S/C14H19IO3/c1-2-3-4-5-6-9-18-14(17)11-7-8-13(16)12(15)10-11/h7-8,10,16H,2-6,9H2,1H3",MBJIQNDBGMOBLT-UHFFFAOYSA-N,CCCCCCCOC(=O)C1=CC(I)=C(O)C=C1,-4.56,0.0,1,G1,362.207,4.124000000000003,79.86530000000003,18.0,3.0,1.0,4.0,7.0,100.0,1.0,0.0,0.0,1.0,46.53,121.68207923746012,2.297403074550861,390.6255357814509,1,7742,training
-F-658,4-hydroxy-5-methoxyphthalic acid,"InChI=1S/C9H8O6/c1-15-7-3-5(9(13)14)4(8(11)12)2-6(7)10/h2-3,10H,1H3,(H,11,12)(H,13,14)",OFECJXVRRIHUSC-UHFFFAOYSA-N,COC1=CC(C(=O)O)=C(C(=O)O)C=C1O,-1.21,0.0,1,G1,212.157,0.7971999999999999,48.57740000000001,15.0,4.0,3.0,6.0,3.0,80.0,1.0,0.0,0.0,1.0,104.06,84.34552014886924,3.452382789635045,422.8559003319052,1,7742,training
-F-659,2-(3-hydroxyphenyl)sulfonylphenol,"InChI=1S/C12H10O4S/c13-9-4-3-5-10(8-9)17(15,16)12-7-2-1-6-11(12)14/h1-8,13-14H",AQHJGSVRTSBTKR-UHFFFAOYSA-N,O=S(=O)(C1=CC(O)=CC=C1)C1=C(O)C=CC=C1,-2.29,0.0,1,G1,250.275,1.9306,61.665400000000034,17.0,4.0,2.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,74.60000000000001,98.70236321173964,2.625691211948666,647.0601341830188,1,7742,training
-F-660,3-(3-hydroxyphenyl)sulfonylphenol,"InChI=1S/C12H10O4S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8,13-14H",OQYYLPLRBBDFLA-UHFFFAOYSA-N,O=S(=O)(C1=CC(O)=CC=C1)C1=CC(O)=CC=C1,-2.33,0.0,1,G1,250.275,1.9306,61.665400000000034,17.0,4.0,2.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,74.60000000000001,98.70236321173964,2.578165751302208,595.5601341830188,1,7742,training
-F-661,N-Methylsulfonylcyclohexanesulfonamide,"InChI=1S/C7H15NO4S2/c1-13(9,10)8-14(11,12)7-5-3-2-4-6-7/h7-8H,2-6H2,1H3",CWLZDZVLPBXMKF-UHFFFAOYSA-N,CS(=O)(=O)NS(=O)(=O)C1CCCCC1,-0.33,0.0,1,G1,241.33399999999995,0.1980999999999997,53.77230000000003,14.0,4.0,1.0,7.0,3.0,84.0,0.0,1.0,1.0,1.0,80.31,84.99448652911819,2.740373646205912,377.9128575256586,1,7742,training
-F-662,octyl 3-chloro-4-hydroxybenzoate,"InChI=1S/C15H21ClO3/c1-2-3-4-5-6-7-10-19-15(18)12-8-9-14(17)13(16)11-12/h8-9,11,17H,2-7,10H2,1H3",LSRAKNSQYCAYKS-UHFFFAOYSA-N,CCCCCCCCOC(=O)C1=CC(Cl)=C(O)C=C1,-4.38,0.0,1,G1,284.783,4.562900000000005,76.77530000000004,19.0,3.0,1.0,4.0,8.0,106.0,1.0,0.0,0.0,1.0,46.53,119.08844945769478,2.2187369019288843,404.377202075306,1,7742,training
-F-663,Octyl 3-bromo-4-hydroxybenzoate,"InChI=1S/C15H21BrO3/c1-2-3-4-5-6-7-10-19-15(18)12-8-9-14(17)13(16)11-12/h8-9,11,17H,2-7,10H2,1H3",DSRZQIDFVZUCGM-UHFFFAOYSA-N,CCCCCCCCOC(=O)C1=CC(Br)=C(O)C=C1,-4.52,0.0,1,G1,329.23400000000004,4.672000000000005,79.46530000000004,19.0,3.0,1.0,4.0,8.0,106.0,1.0,0.0,0.0,1.0,46.53,122.65273083645448,2.2187369019288843,404.377202075306,1,7742,training
-F-664,octyl 4-hydroxy-3-iodobenzoate,"InChI=1S/C15H21IO3/c1-2-3-4-5-6-7-10-19-15(18)12-8-9-14(17)13(16)11-12/h8-9,11,17H,2-7,10H2,1H3",LEFFMFUNHSGTAE-UHFFFAOYSA-N,CCCCCCCCOC(=O)C1=CC(I)=C(O)C=C1,-4.67,0.0,1,G1,376.234,4.514100000000005,84.48230000000004,19.0,3.0,1.0,4.0,8.0,106.0,1.0,0.0,0.0,1.0,46.53,128.04702135185673,2.2187369019288843,404.377202075306,1,7742,training
-F-665,Butyl 4-acetamidobenzoate,"InChI=1S/C15H24N2O2/c1-5-17(6-2)11(3)12(4)19-15(18)13-7-9-14(16)10-8-13/h7-12H,5-6,16H2,1-4H3",TWIQYLUQWRZKNE-UHFFFAOYSA-N,CCN(CC)C(C)C(C)OC(=O)C1=CC=C(N)C=C1,-3.42,0.0,1,G1,264.369,2.5444000000000004,78.11490000000005,19.0,4.0,1.0,4.0,6.0,106.0,1.0,0.0,0.0,1.0,55.56,115.09067384583318,2.6296615730690105,399.1115306159859,1,7742,training
-F-667,"2-(2,4,5-trichlorophenoxy)ethanethioic S-acid","InChI=1S/C8H5Cl3O2S/c9-4-1-6(11)7(2-5(4)10)13-3-8(12)14/h1-2H,3H2,(H,12,14)",VRXPNZQIJMKYQY-UHFFFAOYSA-N,OC(=S)COC1=C(Cl)C=C(Cl)C(Cl)=C1,-2.96,0.0,1,G1,271.552,3.911000000000001,62.19380000000002,14.0,2.0,1.0,6.0,3.0,76.0,1.0,0.0,0.0,1.0,29.46,101.33764525784296,2.866629468975875,367.8491788315501,1,7742,training
-F-669,2-Hydroxy-3-phenoxy-N-phenylpropanamide,"InChI=1S/C15H15NO3/c17-14(11-19-13-9-5-2-6-10-13)15(18)16-12-7-3-1-4-8-12/h1-10,14,17H,11H2,(H,16,18)",WCTKZGMVCGDGLZ-UHFFFAOYSA-N,O=C(NC1=CC=CC=C1)C(O)COC1=CC=CC=C1,-2.41,0.0,1,G1,257.289,2.065,73.01550000000003,19.0,3.0,2.0,4.0,5.0,98.0,2.0,0.0,0.0,2.0,58.56,111.20248693410552,1.828294309614078,513.4286004105037,1,7742,training
-F-670,2-ethoxy-N-hydroxy-N-phenylbenzamide,"InChI=1S/C15H15NO3/c1-2-19-14-11-7-6-10-13(14)15(17)16(18)12-8-4-3-5-9-12/h3-11,18H,2H2,1H3",XWTBEINGILORHZ-UHFFFAOYSA-N,CCOC1=C(C(=O)N(O)C2=CC=CC=C2)C=CC=C1,-3.37,0.0,1,G1,257.28900000000004,3.121300000000001,72.64900000000003,19.0,3.0,1.0,4.0,4.0,98.0,2.0,0.0,0.0,2.0,49.77,111.36649692017885,2.29200286366169,554.3269618203303,1,7742,training
-F-671,"N-[4-(4-aminophenyl)sulfonylphenyl]ethane-1,2-diamine","InChI=1S/C14H17N3O2S/c15-9-10-17-12-3-7-14(8-4-12)20(18,19)13-5-1-11(16)2-6-13/h1-8,17H,9-10,15-16H2",MDPYJIRMYGKJHU-UHFFFAOYSA-N,NCCNC1=CC=C(S(=O)(=O)C2=CC=C(N)C=C2)C=C1,-2.35,0.0,1,G1,291.376,1.4721999999999995,80.29230000000004,20.0,5.0,3.0,6.0,5.0,106.0,2.0,0.0,0.0,2.0,98.21,118.0734235137743,2.27490503347506,664.5701333426623,1,7742,training
-F-673,"4-amino-~{N}-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzenesulfonamide","InChI=1S/C10H16N2O5S/c11-8-1-3-9(4-2-8)18(16,17)12-10(5-13,6-14)7-15/h1-4,12-15H,5-7,11H2",ANADDXJINIYFJZ-UHFFFAOYSA-N,NC1=CC=C(S(=O)(=O)NC(CO)(CO)CO)C=C1,-1.4,0.0,1,G1,276.314,-1.7372,65.16430000000003,18.0,6.0,5.0,8.0,6.0,102.0,1.0,0.0,0.0,1.0,132.88,104.92440160670728,3.041410995284288,473.2297699452341,1,7742,training
-F-674,N-(N-Methylcarbamimidoyl)-2-naphthalenesulfonamide,"InChI=1S/C12H13N3O2S/c1-14-12(13)15-18(16,17)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3,(H3,13,14,15)",HNNWFOKEOYHSCW-UHFFFAOYSA-N,CNC(=N)NS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1,-3.1,0.0,1,G1,263.322,1.2722699999999998,71.05590000000004,18.0,3.0,3.0,6.0,2.0,94.0,2.0,0.0,0.0,2.0,82.05000000000001,105.38880313892138,2.445616715780262,695.2896699856509,1,7742,training
-F-675,2-[(2-benzamido-2-methylpropanoyl)amino]acetic acid,"InChI=1S/C13H16N2O4/c1-13(2,12(19)14-8-10(16)17)15-11(18)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)",XREZZEFPCQPYDJ-UHFFFAOYSA-N,CC(C)(NC(=O)C1=CC=CC=C1)C(=O)NCC(=O)O,-0.56,0.0,1,G1,264.28099999999995,0.3957999999999997,68.63270000000004,19.0,3.0,3.0,6.0,5.0,102.0,1.0,0.0,0.0,1.0,95.5,110.36452233981665,2.657968733404004,482.67640097432655,1,7742,training
-F-676,2-Chloro-6-[(E)-(4-hydroxyphenyl)diazenyl]benzoic acid,"InChI=1S/C13H9ClN2O3/c14-10-2-1-3-11(12(10)13(18)19)16-15-8-4-6-9(17)7-5-8/h1-7,17H,(H,18,19)",LHLCXSQOCYXPTJ-UHFFFAOYSA-N,O=C(O)C1=C(N=NC2=CC=C(O)C=C2)C=CC=C1Cl,-3.0,0.0,1,G1,276.67900000000003,4.159200000000001,70.69410000000002,19.0,4.0,2.0,6.0,3.0,96.0,2.0,0.0,0.0,2.0,82.25,113.35347311576416,2.355750585367034,638.8366309730286,1,7742,training
-F-678,"Ethyl (2-{[(4-aminophenyl)sulfonyl]amino}-4-methyl-1,3-thiazol-5-yl)acetate","InChI=1S/C14H17N3O4S2/c1-3-21-13(18)8-12-9(2)16-14(22-12)17-23(19,20)11-6-4-10(15)5-7-11/h4-7H,3,8,15H2,1-2H3,(H,16,17)",BCUDENMQYSKCLW-UHFFFAOYSA-N,CCOC(=O)CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1,-2.88,0.0,1,G1,355.44100000000003,1.94012,88.85090000000002,23.0,7.0,2.0,9.0,6.0,124.0,2.0,0.0,0.0,2.0,111.37999999999998,138.09881525148853,2.167068100392494,797.9299140220292,1,7742,training
-F-679,4-Amino-N-(2-methyl-1-naphthyl)benzenesulfonamide,"InChI=1S/C17H16N2O2S/c1-12-6-7-13-4-2-3-5-16(13)17(12)19-22(20,21)15-10-8-14(18)9-11-15/h2-11,19H,18H2,1H3",CTYGQWCPJMPEBS-UHFFFAOYSA-N,CC1=C(NS(=O)(=O)C2=CC=C(N)C=C2)C2=C(C=CC=C2)C=C1,-4.5,0.0,1,G1,312.394,3.531220000000001,90.34790000000002,22.0,3.0,2.0,5.0,3.0,112.0,3.0,0.0,0.0,3.0,72.19,129.18563274472868,2.093043167763109,932.5350953815596,1,7742,training
-F-680,"2,2-dihydroxy-N,N'-bis(4-methylphenyl)propanediamide","InChI=1S/C17H18N2O4/c1-11-3-7-13(8-4-11)18-15(20)17(22,23)16(21)19-14-9-5-12(2)6-10-14/h3-10,22-23H,1-2H3,(H,18,20)(H,19,21)",YHKFVRLNISKKFY-UHFFFAOYSA-N,CC1=CC=C(NC(=O)C(O)(O)C(=O)NC2=CC=C(C)C=C2)C=C1,-3.1,0.0,1,G1,314.34100000000007,1.5615399999999997,86.78600000000002,23.0,4.0,4.0,6.0,4.0,120.0,2.0,0.0,0.0,2.0,98.66,133.32444396923967,2.059045742388285,644.878155607279,1,7742,training
-F-681,2-[5-[(2-hydroxy-2-oxo-1-phenylethyl)amino]pentylamino]-2-phenylacetic acid,"InChI=1S/C21H26N2O4/c24-20(25)18(16-10-4-1-5-11-16)22-14-8-3-9-15-23-19(21(26)27)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-19,22-23H,3,8-9,14-15H2,(H,24,25)(H,26,27)",RYJPNIRLUSZYIB-UHFFFAOYSA-N,O=C(O)C(NCCCCCNC(C(=O)O)C1=CC=CC=C1)C1=CC=CC=C1,-2.02,0.0,1,G1,370.44900000000007,2.987700000000001,103.49400000000004,27.0,4.0,4.0,6.0,12.0,144.0,2.0,0.0,0.0,2.0,98.66,158.7842124268261,1.6765080096269132,645.1362509663061,1,7742,training
-F-684,4-(4-hydroxyphenyl)sulfonylfuran-2-sulfonamide,"InChI=1S/C10H9NO6S2/c11-19(15,16)10-5-9(6-17-10)18(13,14)8-3-1-7(12)2-4-8/h1-6,12H,(H2,11,15,16)",NKPDCGFEJUINIK-UHFFFAOYSA-N,NS(=O)(=O)C1=CC(S(=O)(=O)C2=CC=C(O)C=C2)=CO1,-2.4,0.0,1,G1,303.317,0.4654000000000005,63.63980000000002,19.0,6.0,2.0,9.0,3.0,102.0,2.0,0.0,0.0,2.0,127.67000000000002,108.80312531304828,2.514489003333819,801.9597008029627,1,7742,training
-F-685,4-(4-hydroxyphenyl)sulfonylthiophene-2-sulfonamide,"InChI=1S/C10H9NO5S3/c11-19(15,16)10-5-9(6-17-10)18(13,14)8-3-1-7(12)2-4-8/h1-6,12H,(H2,11,15,16)",IGEMDIAQXSOCKX-UHFFFAOYSA-N,NS(=O)(=O)C1=CC(S(=O)(=O)C2=CC=C(O)C=C2)=CS1,-3.03,0.0,1,G1,319.385,0.9339000000000006,69.25080000000001,19.0,6.0,2.0,9.0,3.0,102.0,2.0,0.0,0.0,2.0,114.53000000000002,113.6491593193829,2.514489003333819,803.1049478306894,1,7742,training
-F-686,4-(4-methoxyphenyl)sulfonylfuran-2-sulfonamide,"InChI=1S/C11H11NO6S2/c1-17-8-2-4-9(5-3-8)19(13,14)10-6-11(18-7-10)20(12,15)16/h2-7H,1H3,(H2,12,15,16)",VXLVYFXPZGPXCT-UHFFFAOYSA-N,COC1=CC=C(S(=O)(=O)C2=COC(S(N)(=O)=O)=C2)C=C1,-3.02,0.0,1,G1,317.34400000000005,0.7684000000000001,68.52700000000003,20.0,6.0,1.0,9.0,4.0,108.0,2.0,0.0,0.0,2.0,116.67,115.48737890475572,2.464401703716673,818.0532334418965,1,7742,training
-F-687,4-(4-methoxyphenyl)sulfonylthiophene-2-sulfonamide,"InChI=1S/C11H11NO5S3/c1-17-8-2-4-9(5-3-8)19(13,14)10-6-11(18-7-10)20(12,15)16/h2-7H,1H3,(H2,12,15,16)",VDAMAZDKFJYVCT-UHFFFAOYSA-N,COC1=CC=C(S(=O)(=O)C2=CSC(S(N)(=O)=O)=C2)C=C1,-4.22,0.0,1,G1,333.4120000000001,1.2369,74.13800000000003,20.0,6.0,1.0,9.0,4.0,108.0,2.0,0.0,0.0,2.0,103.53,120.33341291109036,2.464401703716673,819.1984804696232,1,7742,training
-F-688,4-(3-hydroxyphenyl)sulfonylthiophene-2-sulfonamide,"InChI=1S/C10H9NO5S3/c11-19(15,16)10-5-9(6-17-10)18(13,14)8-3-1-2-7(12)4-8/h1-6,12H,(H2,11,15,16)",LRQUYRADZABVMX-UHFFFAOYSA-N,NS(=O)(=O)C1=CC(S(=O)(=O)C2=CC(O)=CC=C2)=CS1,-2.72,0.0,1,G1,319.385,0.9339000000000006,69.25080000000003,19.0,6.0,2.0,9.0,3.0,102.0,2.0,0.0,0.0,2.0,114.53000000000002,113.6491593193829,2.549475348885524,820.3549478306894,1,7742,training
-F-690,2-Amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid,"InChI=1S/C21H24N2O4/c22-19(20(24)25)11-5-6-12-23-21(26)27-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13,22H2,(H,23,26)(H,24,25)",RAQBUPMYCNRBCQ-UHFFFAOYSA-N,NC(CCCCNC(=O)OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)C(=O)O,-3.0,0.0,1,G1,368.4330000000001,3.1073000000000013,102.53390000000005,27.0,4.0,3.0,6.0,8.0,142.0,2.0,0.0,1.0,3.0,101.65,157.88772126401238,1.4750998841136638,775.8338357448106,1,7742,training
-F-692,4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide,"InChI=1S/C15H20N2O4S3/c1-11(2)8-17-9-12-3-5-13(6-4-12)23(18,19)14-7-15(22-10-14)24(16,20)21/h3-7,10-11,17H,8-9H2,1-2H3,(H2,16,20,21)",VVKQXJMBVLKXJC-UHFFFAOYSA-N,CC(C)CNCC1=CC=C(S(=O)(=O)C2=CSC(S(N)(=O)=O)=C2)C=C1,-1.16,0.0,1,G1,388.53600000000006,1.9739,94.13070000000003,24.0,6.0,2.0,9.0,7.0,132.0,2.0,0.0,0.0,2.0,106.32999999999998,146.2294983227779,2.1913499988784286,898.4507392560307,1,7742,training
-F-694,N-chloro-4-methylbenzenesulfonamide,"InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3",NXTVQNIVUKXOIL-UHFFFAOYSA-N,CC1=CC=C(S(=O)(=O)NCl)C=C1,-0.36,0.0,1,G1,205.66600000000005,1.42712,47.35350000000002,12.0,2.0,1.0,5.0,2.0,66.0,1.0,0.0,0.0,1.0,46.17,76.52192036935138,3.1423171432689867,357.4976952228734,1,7742,training
-F-695,"3,5-Dichloro-2,6-dimethoxyphenol","InChI=1S/C8H8Cl2O3/c1-12-7-4(9)3-5(10)8(13-2)6(7)11/h3,11H,1-2H3",IDKMFABKPPHDBI-UHFFFAOYSA-N,COC1=C(Cl)C=C(Cl)C(OC)=C1O,-2.96,0.0,1,G1,223.055,2.716200000000001,51.23080000000002,13.0,3.0,1.0,5.0,2.0,72.0,1.0,0.0,0.0,1.0,38.69,85.7891440132633,3.388835526390518,297.4054447774625,1,7742,training
-F-698,1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid,"InChI=1S/C18H22FN3O3/c1-18(2,3)22-10-12(17(24)25)16(23)11-8-13(19)15(9-14(11)22)21-6-4-20-5-7-21/h8-10,20H,4-7H2,1-3H3,(H,24,25)",CTXPWRRGJDHGNC-UHFFFAOYSA-N,CC(C)(C)N1C=C(C(=O)O)C(=O)C2=C1C=C(N1CCNCC1)C(F)=C2,-3.43,0.0,1,G1,347.3900000000001,2.0034,95.20400000000004,25.0,5.0,2.0,7.0,2.0,134.0,2.0,1.0,1.0,3.0,74.57000000000001,144.41384420383545,2.323380583816162,893.0451496846364,1,7742,training
-F-700,Asenapine,"InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3",VSWBSWWIRNCQIJ-UHFFFAOYSA-N,CN1CC2C3=C(C=CC=C3)OC3=C(C=C(Cl)C=C3)C2C1,-2.13,0.0,1,G1,285.774,4.258500000000003,80.94700000000005,20.0,2.0,0.0,3.0,0.0,102.0,2.0,1.0,2.0,4.0,12.47,123.47819071707748,1.933876172786215,669.7896219847449,1,7742,training
-F-704,decylsulfanylmethanimidamide,"InChI=1S/C11H24N2S/c1-2-3-4-5-6-7-8-9-10-14-11(12)13/h2-10H2,1H3,(H3,12,13)",LRWNUFGVDBJUTF-UHFFFAOYSA-N,CCCCCCCCCCSC(=N)N,-2.71,0.0,1,G1,216.394,3.753770000000002,66.98210000000003,14.0,2.0,2.0,3.0,9.0,84.0,0.0,0.0,0.0,0.0,49.870000000000005,92.5370238934384,2.884064614706359,137.24922110379617,1,7742,training
-F-705,ethyl 4-methylpiperazine-1-carboxylate,"InChI=1S/C8H16N2O2/c1-3-12-8(11)10-6-4-9(2)5-7-10/h3-7H2,1-2H3",USYYUUDWGLOMDJ-UHFFFAOYSA-N,CCOC(=O)N1CCN(C)CC1,1.13,0.0,1,G1,172.22799999999998,0.3903000000000001,46.09200000000003,12.0,3.0,0.0,4.0,1.0,70.0,0.0,1.0,1.0,1.0,32.78,73.08274934503396,2.288113817979868,153.13685006057713,1,7742,training
-F-706,"ethyl 2,5-dimethylpiperazine-1-carboxylate","InChI=1S/C9H18N2O2/c1-4-13-9(12)11-6-7(2)10-5-8(11)3/h7-8,10H,4-6H2,1-3H3",VVZAIGZNZMZDFX-UHFFFAOYSA-N,CCOC(=O)N1CC(C)NCC1C,0.65,0.0,1,G1,186.255,0.8251000000000002,50.65470000000004,13.0,3.0,1.0,4.0,1.0,76.0,0.0,1.0,1.0,1.0,41.57,79.23771997283524,2.495359274771114,184.45351511834787,1,7742,training
-F-707,2-methylacridin-9-amine,"InChI=1S/C14H12N2/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H2,15,16)",QQRIRFIZTPHLEM-UHFFFAOYSA-N,CC1=CC2=C(N)C3=C(C=CC=C3)N=C2C=C1,-2.39,0.0,1,G1,208.26400000000004,3.27862,68.39840000000002,16.0,2.0,1.0,2.0,0.0,78.0,3.0,0.0,0.0,3.0,38.91,93.71921297532322,2.558144031902459,686.695477667872,1,7742,training
-F-708,4-methylsulfonylbenzenecarboximidamide,"InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)",ANPBNAUKOUYEGJ-UHFFFAOYSA-N,CS(=O)(=O)C1=CC=C(C(=N)N)C=C1,-1.38,0.0,1,G1,198.247,0.37417,50.567900000000016,13.0,3.0,2.0,5.0,2.0,70.0,1.0,0.0,0.0,1.0,84.01,76.81192742635429,3.1552687435747604,419.9621782081577,1,7742,training
-F-709,"2,5-dimethylpiperazine-1,4-dicarboximidamide","InChI=1S/C8H18N6/c1-5-3-14(8(11)12)6(2)4-13(5)7(9)10/h5-6H,3-4H2,1-2H3,(H3,9,10)(H3,11,12)",QLZCZJVQGUKZPE-UHFFFAOYSA-N,CC1CN(C(=N)N)C(C)CN1C(=N)N,0.02,0.0,1,G1,198.274,-0.8320599999999987,56.16420000000001,14.0,2.0,4.0,6.0,0.0,80.0,0.0,1.0,1.0,1.0,106.22,83.85816540803833,2.7102601393263512,224.2160592478164,1,7742,training
-F-710,2-fluoroacridin-9-amine,"InChI=1S/C13H9FN2/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H,(H2,15,16)",HOVVFNPKGWZRTE-UHFFFAOYSA-N,NC1=C2C=C(F)C=CC2=NC2=C1C=CC=C2,-2.4,0.0,1,G1,212.227,3.109300000000001,63.61940000000003,16.0,2.0,1.0,3.0,0.0,78.0,3.0,0.0,0.0,3.0,38.91,91.51980626385286,2.55814403190246,691.8927302408441,1,7742,training
-F-711,3-Fluoro-9-acridinamine,"InChI=1S/C13H9FN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H,(H2,15,16)",LJCVIUWHTJVXLG-UHFFFAOYSA-N,NC1=C2C=CC(F)=CC2=NC2=C1C=CC=C2,-2.12,0.0,1,G1,212.227,3.109300000000001,63.61940000000003,16.0,2.0,1.0,3.0,0.0,78.0,3.0,0.0,0.0,3.0,38.91,91.51980626385286,2.55225726979096,691.8927302408441,1,7742,training
-F-712,4-Fluoro-9-acridinamine,"InChI=1S/C13H9FN2/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7H,(H2,15,16)",PUBNSRUKOMGNPM-UHFFFAOYSA-N,NC1=C2C=CC=C(F)C2=NC2=C1C=CC=C2,-1.66,0.0,1,G1,212.227,3.109300000000001,63.61940000000003,16.0,2.0,1.0,3.0,0.0,78.0,3.0,0.0,0.0,3.0,38.91,91.51980626385286,2.60851239964224,691.8927302408441,1,7742,training
-F-713,1-fluoroacridin-9-amine,"InChI=1S/C13H9FN2/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H,(H2,15,16)",MGMUPJQFUAHIMG-UHFFFAOYSA-N,NC1=C2C(F)=CC=CC2=NC2=C1C=CC=C2,-0.95,0.0,1,G1,212.227,3.109300000000001,63.61940000000003,16.0,2.0,1.0,3.0,0.0,78.0,3.0,0.0,0.0,3.0,38.91,91.51980626385286,2.6154418174030747,691.8927302408441,1,7742,training
-F-714,1-chloroacridin-9-amine,"InChI=1S/C13H9ClN2/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H,(H2,15,16)",QGLBQYVHYYPKGD-UHFFFAOYSA-N,NC1=C2C(Cl)=CC=CC2=NC2=C1C=CC=C2,-1.58,0.0,1,G1,228.682,3.6236000000000015,68.67140000000002,16.0,2.0,1.0,3.0,0.0,78.0,3.0,0.0,0.0,3.0,38.91,97.6575370878083,2.6154418174030747,691.8927302408441,1,7742,training
-F-715,1-decylpiperidine,"InChI=1S/C15H31N/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h2-15H2,1H3",GRAKHOCSWNZIPQ-UHFFFAOYSA-N,CCCCCCCCCCN1CCCCC1,-1.53,0.0,1,G1,225.41999999999996,4.613000000000004,72.90100000000007,16.0,1.0,0.0,1.0,9.0,96.0,0.0,1.0,1.0,1.0,3.24,102.60244314605625,1.7674060882925826,138.37037766838378,1,7742,training
-F-716,2-chloroacridin-9-amine,"InChI=1S/C13H9ClN2/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H,(H2,15,16)",LWEBYMLDVJZRKF-UHFFFAOYSA-N,NC1=C2C=C(Cl)C=CC2=NC2=C1C=CC=C2,-2.42,0.0,1,G1,228.682,3.6236000000000015,68.67140000000002,16.0,2.0,1.0,3.0,0.0,78.0,3.0,0.0,0.0,3.0,38.91,97.6575370878083,2.55814403190246,691.8927302408441,1,7742,training
-F-717,3-chloroacridin-9-amine,"InChI=1S/C13H9ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H,(H2,15,16)",IRSNBSGPKPZUDV-UHFFFAOYSA-N,NC1=C2C=CC(Cl)=CC2=NC2=C1C=CC=C2,-1.73,0.0,1,G1,228.682,3.6236000000000015,68.67140000000002,16.0,2.0,1.0,3.0,0.0,78.0,3.0,0.0,0.0,3.0,38.91,97.6575370878083,2.55225726979096,691.8927302408441,1,7742,training
-F-718,"1-(diethylamino)-3-(2,6-dimethylphenyl)urea","InChI=1S/C13H21N3O/c1-5-16(6-2)15-13(17)14-12-10(3)8-7-9-11(12)4/h7-9H,5-6H2,1-4H3,(H2,14,15,17)",TXYFIIYEMNLZAI-UHFFFAOYSA-N,CCN(CC)NC(=O)NC1=C(C)C=CC=C1C,-1.09,0.0,1,G1,235.331,2.6817400000000005,70.99140000000004,17.0,2.0,2.0,4.0,4.0,94.0,1.0,0.0,0.0,1.0,44.370000000000005,102.97721407797142,2.680267656047493,366.0010066297174,1,7742,training
-F-721,1-nitroacridin-9-amine,"InChI=1S/C13H9N3O2/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(12(10)13)16(17)18/h1-7H,(H2,14,15)",IOQZSOCPFYNJIG-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])N,-1.84,0.0,1,G1,239.234,2.878400000000001,70.3158,18.0,4.0,1.0,5.0,1.0,88.0,3.0,0.0,0.0,3.0,82.05,102.0072465834264,2.566842947177284,783.6373142097777,1,7742,training
-F-722,"N,N'-dicyclohexylethane-1,2-diamine","InChI=1S/C14H28N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h13-16H,1-12H2",JMRWVHXGVONXEZ-UHFFFAOYSA-N,C1CCC(NCCNC2CCCCC2)CC1,-0.98,0.0,1,G1,224.3919999999999,2.8310000000000004,69.75140000000005,16.0,2.0,2.0,2.0,5.0,94.0,0.0,2.0,2.0,2.0,24.06,100.5715605751431,1.4711083487211083,149.57415488668806,1,7742,training
-F-723,1-(trifluoromethyl)acridin-9-amine,"InChI=1S/C14H9F3N2/c15-14(16,17)9-5-3-7-11-12(9)13(18)8-4-1-2-6-10(8)19-11/h1-7H,(H2,18,19)",GAWKHTAHYFTCHE-UHFFFAOYSA-N,NC1=C2C=CC=CC2=NC2=CC=CC(C(F)(F)F)=C21,-2.48,0.0,1,G1,262.234,3.9890000000000008,68.66340000000001,19.0,2.0,1.0,5.0,0.0,96.0,3.0,0.0,0.0,3.0,38.91,106.2158191841019,2.528568497905358,778.582259361945,1,7742,training
-F-724,"N,N'-bis(3,5,5-trimethylhexyl)ethane-1,2-diamine","InChI=1S/C20H44N2/c1-17(15-19(3,4)5)9-11-21-13-14-22-12-10-18(2)16-20(6,7)8/h17-18,21-22H,9-16H2,1-8H3",NGCCPWWOZGTTHT-UHFFFAOYSA-N,CC(CCNCCNCCC(C)CC(C)(C)C)CC(C)(C)C,-2.24,0.0,1,G1,312.586,5.090400000000005,101.44540000000008,22.0,2.0,2.0,2.0,11.0,134.0,0.0,0.0,0.0,0.0,24.06,140.77287556858118,3.406526214749092,231.8612593388453,1,7742,training
-F-725,1-(4-chloronaphthalen-1-yl)-2-piperidin-1-ylethanol,"InChI=1S/C17H20ClNO/c18-16-9-8-15(13-6-2-3-7-14(13)16)17(20)12-19-10-4-1-5-11-19/h2-3,6-9,17,20H,1,4-5,10-12H2",CSPISCDWKAVDAB-UHFFFAOYSA-N,OC(CN1CCCCC1)C1=C2C=CC=CC2=C(Cl)C=C1,-1.55,0.0,1,G1,289.80600000000004,4.012500000000003,84.20880000000004,20.0,2.0,1.0,3.0,3.0,106.0,2.0,1.0,1.0,3.0,23.47,124.51916494776027,1.8702687578901156,592.5597398030832,1,7742,training
-F-726,3-(trifluoromethyl)acridin-9-amine,"InChI=1S/C14H9F3N2/c15-14(16,17)8-5-6-10-12(7-8)19-11-4-2-1-3-9(11)13(10)18/h1-7H,(H2,18,19)",QMYXIDFAHHRUHP-UHFFFAOYSA-N,NC1=C2C=CC(C(F)(F)F)=CC2=NC2=C1C=CC=C2,-2.17,0.0,1,G1,262.234,3.9890000000000017,68.66340000000002,19.0,2.0,1.0,5.0,0.0,96.0,3.0,0.0,0.0,3.0,38.91,106.21581918410192,2.3830863777453013,778.582259361945,1,7742,training
-F-729,2-(1-phenylethylamino)ethyl 4-ethoxybenzoate,"InChI=1S/C19H23NO3/c1-3-22-18-11-9-17(10-12-18)19(21)23-14-13-20-15(2)16-7-5-4-6-8-16/h4-12,15,20H,3,13-14H2,1-2H3",UDMQHGKMZUJTDM-UHFFFAOYSA-N,CCOC1=CC=C(C(=O)OCCNC(C)C2=CC=CC=C2)C=C1,-1.49,0.0,1,G1,313.397,3.592900000000002,90.75320000000004,23.0,4.0,1.0,4.0,8.0,122.0,2.0,0.0,0.0,2.0,47.56,136.98156686900282,1.7199549965404597,595.7716070979034,1,7742,training
-F-730,"N,N'-Bis(2-methylphenyl)-2-oxomalonamide","InChI=1S/C17H16N2O3/c1-11-7-3-5-9-13(11)18-16(21)15(20)17(22)19-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H,18,21)(H,19,22)",GDLUURVRLLHAQO-UHFFFAOYSA-N,CC1=C(NC(=O)C(=O)C(=O)NC2=C(C)C=CC=C2)C=CC=C1,-2.2,0.0,1,G1,296.326,2.4497400000000003,84.62440000000002,22.0,3.0,2.0,5.0,4.0,112.0,2.0,0.0,0.0,2.0,75.27,127.89749856489144,2.045950351248921,676.6888387258248,1,7742,training
-F-732,4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-phenylbutan-1-one,"InChI=1S/C21H25NO2/c23-20(18-8-3-1-4-9-18)12-7-15-22-16-13-21(24,14-17-22)19-10-5-2-6-11-19/h1-6,8-11,24H,7,12-17H2",IOCMJUXJUBZFSJ-UHFFFAOYSA-N,O=C(CCCN1CCC(O)(C2=CC=CC=C2)CC1)C1=CC=CC=C1,-2.68,0.0,1,G1,323.43600000000004,3.6331000000000016,96.01930000000006,24.0,3.0,1.0,3.0,6.0,126.0,2.0,1.0,1.0,3.0,40.540000000000006,143.48273472404438,1.4372684810737513,646.0536666760844,1,7742,training
-F-733,4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-1-phenylbutan-1-one,"InChI=1S/C22H27NO2/c1-18-9-11-20(12-10-18)22(25)13-16-23(17-14-22)15-5-8-21(24)19-6-3-2-4-7-19/h2-4,6-7,9-12,25H,5,8,13-17H2,1H3",QFAAHFQCTYZMLF-UHFFFAOYSA-N,CC1=CC=C(C2(O)CCN(CCCC(=O)C3=CC=CC=C3)CC2)C=C1,-1.62,0.0,1,G1,337.4630000000001,3.9415200000000032,100.75630000000004,25.0,3.0,1.0,3.0,6.0,132.0,2.0,1.0,1.0,3.0,40.54,149.847676838441,1.4477452899248635,685.7269759184304,1,7742,training
-F-736,4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-phenylbutan-1-one,"InChI=1S/C21H24FNO2/c22-19-10-8-18(9-11-19)21(25)12-15-23(16-13-21)14-4-7-20(24)17-5-2-1-3-6-17/h1-3,5-6,8-11,25H,4,7,12-16H2",IZGZADRFKHDVHC-UHFFFAOYSA-N,O=C(CCCN1CCC(O)(C2=CC=C(F)C=C2)CC1)C1=CC=CC=C1,-2.97,0.0,1,G1,341.4260000000001,3.7722000000000033,95.97730000000004,25.0,3.0,1.0,4.0,6.0,132.0,2.0,1.0,1.0,3.0,40.540000000000006,147.6482701269706,1.4477452899248635,691.5958056500971,1,7742,training
-F-738,4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-phenylbutan-1-one,"InChI=1S/C21H24ClNO2/c22-19-10-8-18(9-11-19)21(25)12-15-23(16-13-21)14-4-7-20(24)17-5-2-1-3-6-17/h1-3,5-6,8-11,25H,4,7,12-16H2",XMYBCDHWKUBJDW-UHFFFAOYSA-N,O=C(CCCN1CCC(O)(C2=CC=C(Cl)C=C2)CC1)C1=CC=CC=C1,-3.35,0.0,1,G1,357.88100000000014,4.286500000000004,101.02930000000003,25.0,3.0,1.0,4.0,6.0,132.0,2.0,1.0,1.0,3.0,40.540000000000006,153.78600095092602,1.4477452899248635,691.5958056500971,1,7742,training
-F-739,3-amino-5-sulfobenzoic acid,"InChI=1S/C7H7NO5S/c8-5-1-4(7(9)10)2-6(3-5)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)",ZYIWQQOVIPGGPG-UHFFFAOYSA-N,NC1=CC(S(=O)(=O)O)=CC(C(=O)O)=C1,-0.94,0.0,1,G1,217.202,0.2136999999999996,47.6283,14.0,4.0,3.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,117.69,79.7206277931867,3.4262226973282406,478.8535635303721,1,7742,training
-F-740,1-hydroxy-3-oxoindene-2-sulfonic acid,"InChI=1S/C9H6O5S/c10-7-5-3-1-2-4-6(5)8(11)9(7)15(12,13)14/h1-4,10H,(H,12,13,14)",RFDBNYYZXOVYMC-UHFFFAOYSA-N,OC1=C(S(=O)(=O)O)C(=O)C2=C1C=CC=C2,-2.23,0.0,1,G1,226.209,0.9973,51.86990000000001,15.0,4.0,2.0,6.0,1.0,78.0,1.0,0.0,1.0,2.0,91.67,85.41518713925372,2.76678649126706,582.2751966271564,1,7742,training
-F-743,1-(4-fluorophenyl)-4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butan-1-one,"InChI=1S/C21H23F2NO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2",XDFPJEPCZSJPQC-UHFFFAOYSA-N,O=C(CCCN1CCC(O)(C2=CC=C(F)C=C2)CC1)C1=CC=C(F)C=C1,-2.83,0.0,1,G1,359.4160000000001,3.9113000000000033,95.93530000000004,26.0,3.0,1.0,5.0,6.0,138.0,2.0,1.0,1.0,3.0,40.540000000000006,151.81380552989685,1.4445792101332056,735.611323693879,1,7742,training
-F-747,1-phenylsulfanylethanesulfonic acid,"InChI=1S/C8H10O3S2/c1-7(13(9,10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,9,10,11)",QUVWXZDNCAXHIL-UHFFFAOYSA-N,CC(SC1=CC=CC=C1)S(=O)(=O)O,-0.49,0.0,1,G1,218.299,2.0125,53.309600000000025,13.0,3.0,1.0,5.0,3.0,72.0,1.0,0.0,0.0,1.0,54.370000000000005,81.91303338369605,2.716144475558408,358.23534600445686,1,7742,training
-F-749,2-phenylsulfanylethanesulfonic acid,"InChI=1S/C8H10O3S2/c9-13(10,11)7-6-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)",LVKGEMOUAAZZHD-UHFFFAOYSA-N,O=S(=O)(O)CCSC1=CC=CC=C1,-1.53,0.0,1,G1,218.299,1.6665,53.58160000000003,13.0,3.0,1.0,5.0,4.0,72.0,1.0,0.0,0.0,1.0,54.370000000000005,81.91303338369606,2.368916007664608,344.91170553088625,1,7742,training
-F-751,2-[(4-aminophenyl)sulfonylamino]benzoic acid,"InChI=1S/C13H12N2O4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,14H2,(H,16,17)",FQQBKLWSOPUVAC-UHFFFAOYSA-N,NC1=CC=C(S(=O)(=O)NC2=C(C(=O)O)C=CC=C2)C=C1,-0.8,0.0,1,G1,292.31600000000003,1.7678000000000005,75.06420000000001,20.0,4.0,3.0,7.0,4.0,104.0,2.0,0.0,0.0,2.0,109.49,115.45972406523326,2.384275254459628,739.2214024624774,1,7742,training
-F-754,1-(4-chloronaphthalen-1-yl)-2-dimethylaminoethanol,"InChI=1S/C14H16ClNO/c1-16(2)9-14(17)12-7-8-13(15)11-6-4-3-5-10(11)12/h3-8,14,17H,9H2,1-2H3",XLDAMPBKFZDRSB-UHFFFAOYSA-N,CN(C)CC(O)C1=C2C=CC=CC2=C(Cl)C=C1,-1.22,0.0,1,G1,249.741,3.0882000000000014,72.47180000000003,17.0,2.0,1.0,3.0,3.0,90.0,2.0,0.0,0.0,2.0,23.47,106.43016975809968,2.510419354993185,524.611178577122,1,7742,training
-F-756,4-amino-N-pyrimidin-2-ylbenzenesulfonamide,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",SEEPANYCNGTZFQ-UHFFFAOYSA-N,NC1=CC=C(S(=O)(=O)NC2=NC=CC=N2)C=C1,-2.16,0.9335811704801034,4,G4,250.28300000000004,0.8596000000000001,63.69490000000001,17.0,5.0,2.0,7.0,3.0,88.0,2.0,0.0,0.0,2.0,97.97,98.57832206048984,2.285509074399646,595.9628413066204,1,7742,training
-F-757,(2-diethylamino-1-phenylethyl) 4-nitrobenzoate,"InChI=1S/C19H22N2O4/c1-3-20(4-2)14-18(15-8-6-5-7-9-15)25-19(22)16-10-12-17(13-11-16)21(23)24/h5-13,18H,3-4,14H2,1-2H3",PZKUSJLTKDVNCX-UHFFFAOYSA-N,CCN(CC)CC(C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-],-2.84,0.0,1,G1,342.3950000000001,3.8347000000000016,95.48290000000009,25.0,5.0,0.0,6.0,8.0,132.0,2.0,0.0,0.0,2.0,72.67999999999999,146.7309688485911,2.169644769973839,697.1238487730229,1,7742,training
-F-761,Benzyl phenyl(sulfooxy)acetate,"InChI=1S/C15H14O6S/c16-15(20-11-12-7-3-1-4-8-12)14(21-22(17,18)19)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18,19)",DBVLMJUSUCGUJL-UHFFFAOYSA-N,O=C(OCC1=CC=CC=C1)C(OS(=O)(=O)O)C1=CC=CC=C1,-1.5,0.0,1,G1,322.338,2.2905000000000006,78.05460000000005,22.0,5.0,1.0,7.0,6.0,116.0,2.0,0.0,0.0,2.0,89.9,127.809576113907,2.124602792212277,712.2125963246509,1,7742,training
-F-763,"8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid","InChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20)",FCQJEPASRCXVCB-UHFFFAOYSA-N,C1=CC2=C(C=C1S(=O)(=O)O)C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])O,-2.54,0.0,1,G1,314.231,1.6085000000000005,68.7362,21.0,7.0,2.0,11.0,3.0,110.0,2.0,0.0,0.0,2.0,160.88,115.8418888584684,2.986150621200796,889.556104908691,1,7742,training
-F-767,"4-Chloro-N,N-dimethylbenzamide","InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3",FARSXMMESQDZMY-UHFFFAOYSA-N,CN(C)C(=O)C1=CC=C(Cl)C=C1,-1.0,0.0,1,G1,183.638,2.0418000000000003,49.469500000000025,12.0,1.0,0.0,3.0,1.0,64.0,1.0,0.0,0.0,1.0,20.31,76.7508514598156,2.899514062768119,279.0849389236156,1,7742,training
-F-768,4-methoxybenzohydrazide,"InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)",REKQLYUAUXYJSZ-UHFFFAOYSA-N,COC1=CC=C(C(=O)NN)C=C1,-1.15,0.0,1,G1,166.17999999999998,0.2986999999999999,44.64760000000001,12.0,3.0,2.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,64.35,70.29624357869656,2.843524062030637,268.8912787750557,1,7742,training
-F-769,"N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-pyrimidin-2-ylethane-1,2-diamine","InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3",GULNIHOSWFYMRN-UHFFFAOYSA-N,COC1=CC=C(CN(CCN(C)C)C2=NC=CC=N2)C=C1,-2.99,0.0,1,G1,286.379,2.0534,84.63000000000005,21.0,5.0,0.0,5.0,7.0,112.0,2.0,0.0,0.0,2.0,41.49,125.75065854374724,2.104884350545688,527.7330568376073,1,7742,training
-F-771,"5,5-diethyl-4,6-dioxo-1H-pyrimidin-2-olate","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)/p-1",FTOAOBMCPZCFFF-UHFFFAOYSA-M,CCC1(C(=O)NC(=NC1=O)[O-])CC,-0.07,0.0,1,G1,183.18699999999995,-0.8345000000000002,43.59970000000002,13.0,3.0,1.0,5.0,2.0,72.0,0.0,0.0,1.0,1.0,81.59,75.85047729682827,3.1052967218211043,279.11372655107,1,7742,training
-F-776,4-hydroxy-2-methylbenzenesulfonic acid,"InChI=1S/C7H8O4S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)",PYPXOMYXFFYJIF-UHFFFAOYSA-N,CC1=C(S(=O)(=O)O)C=CC(O)=C1,-0.29,0.0,1,G1,188.204,0.94732,42.65840000000002,12.0,3.0,2.0,5.0,1.0,66.0,1.0,0.0,0.0,1.0,74.60000000000001,70.2192149961302,3.385778368994771,393.8674448467726,1,7742,training
-F-778,"N,N-Dimethyl-4-nitrobenzamide","InChI=1S/C9H10N2O3/c1-10(2)9(12)7-3-5-8(6-4-7)11(13)14/h3-6H,1-2H3",WYOXDERVKORKJN-UHFFFAOYSA-N,CN(C)C(=O)C1=CC=C(C=C1)[N+](=O)[O-],-1.27,0.0,1,G1,194.19,1.2966,51.113900000000015,14.0,3.0,0.0,5.0,2.0,74.0,1.0,0.0,0.0,1.0,63.45,81.10056095543372,2.9399537189703024,356.8247455887142,1,7742,training
-F-780,1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol,"InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3",PAZJSJFMUHDSTF-UHFFFAOYSA-N,C=CCC1=C(OCC(O)CNC(C)C)C=CC=C1,-2.88,0.125,2,G3,249.354,2.1528,74.98350000000005,18.0,3.0,2.0,3.0,8.0,100.0,1.0,0.0,0.0,1.0,41.49,109.48392028219313,2.4441362532698547,363.266163521068,1,7742,training
-F-783,N-Dichloracetyl-DL-serin-methylester,"InChI=1S/C6H9Cl2NO4/c1-13-6(12)3(2-10)9-5(11)4(7)8/h3-4,10H,2H2,1H3,(H,9,11)",JYLWMEXEAXNUEF-UHFFFAOYSA-N,COC(=O)C(CO)NC(=O)C(Cl)Cl,-0.06,0.0,1,G1,230.047,-0.5598000000000001,46.52650000000002,13.0,4.0,2.0,7.0,4.0,76.0,0.0,0.0,0.0,0.0,75.63,84.95117941897439,4.128773793241289,197.0732730882152,1,7742,training
-F-784,"5-(benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid","InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)",OZWKMVRBQXNZKK-UHFFFAOYSA-N,O=C(C1=CC=CC=C1)C1=CC=C2C(C(=O)O)CCN12,-3.26,0.8049999999999999,2,G2,255.273,2.2910000000000004,69.30030000000002,19.0,3.0,1.0,4.0,3.0,96.0,2.0,0.0,1.0,3.0,59.3,109.843786603908,1.9881168620497731,642.6652275716834,1,7742,training
-F-786,"N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine","InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3",CDOZDBSBBXSXLB-UHFFFAOYSA-N,CCN(CC)C(C)CN1C2=C(C=CC=C2)SC2=C1C=CC=C2,-2.15,0.0,1,G1,312.482,5.019600000000005,96.39600000000004,22.0,3.0,0.0,3.0,5.0,116.0,2.0,0.0,1.0,3.0,6.48,137.68003833858,1.9585478308634652,591.3372393066671,1,7742,training
-F-787,"1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl-ethoxyphosphoryl]pyrrolidin-2-one","InChI=1S/C20H21N2O3PS/c1-2-25-26(24,22-13-5-8-19(22)23)14-15-9-11-16(12-10-15)20-21-17-6-3-4-7-18(17)27-20/h3-4,6-7,9-12H,2,5,8,13-14H2,1H3",HTAUUADKDLLMRU-UHFFFAOYSA-N,CCOP(=O)(CC1=CC=C(C2=NC3=C(C=CC=C3)S2)C=C1)N1CCCC1=O,-3.73,0.0,1,G1,400.4400000000002,5.315300000000005,108.93950000000004,27.0,5.0,0.0,7.0,6.0,140.0,3.0,1.0,1.0,4.0,59.5,162.04631728963392,1.571781698794134,982.4985476626211,1,7742,training
-F-790,"ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate","InChI=1S/C17H15NO2S/c1-2-20-16(19)11-12-7-9-13(10-8-12)17-18-14-5-3-4-6-15(14)21-17/h3-10H,2,11H2,1H3",TZVFXVJWJZMPSP-UHFFFAOYSA-N,CCOC(=O)CC1=CC=C(C2=NC3=C(C=CC=C3)S2)C=C1,-4.36,0.0,1,G1,297.379,4.068900000000003,85.39300000000003,21.0,4.0,0.0,4.0,4.0,106.0,3.0,0.0,0.0,3.0,39.19,126.76500889579133,1.8139529120094868,728.8159731349105,1,7742,training
-F-792,2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid,"InChI=1S/C17H23N3O3/c1-10(2)7-15(17(22)23)20-16(21)13(18)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)",LYMVXFSTACVOLP-UHFFFAOYSA-N,CC(C)CC(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(=O)O,-1.76,0.0,1,G1,317.389,1.6532000000000002,88.99960000000004,23.0,3.0,4.0,6.0,7.0,124.0,2.0,0.0,0.0,2.0,108.21,134.61373793472023,2.029136970430065,693.2033499846957,1,7742,training
-F-793,6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid,"InChI=1S/C18H21F2N3O3/c1-18(2,10-19)23-9-12(17(25)26)16(24)11-7-13(20)15(8-14(11)23)22-5-3-21-4-6-22/h7-9,21H,3-6,10H2,1-2H3,(H,25,26)",ARXWHNLHTJUEBG-UHFFFAOYSA-N,CC(C)(CF)N1C=C(C(=O)O)C(=O)C2=C1C=C(N1CCNCC1)C(F)=C2,-2.6,0.0,1,G1,365.38000000000017,1.953,95.50500000000004,26.0,5.0,2.0,8.0,4.0,140.0,2.0,1.0,1.0,3.0,74.57000000000001,148.57937960676168,2.3306386247101583,918.017763756987,1,7742,training
-F-794,"1-cyclopropyl-7-(3,6-diazabicyclo[2.2.1]heptan-6-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid","InChI=1S/C18H18FN3O3/c19-14-4-12-15(5-16(14)21-7-9-3-11(21)6-20-9)22(10-1-2-10)8-13(17(12)23)18(24)25/h4-5,8-11,20H,1-3,6-7H2,(H,24,25)",LHZDPJRHQVYKPA-UHFFFAOYSA-N,O=C(O)C1=CN(C2CC2)C2=C(C=C(F)C(N3CC4CC3CN4)=C2)C1=O,-3.65,0.0,1,G1,343.3580000000001,1.7242,90.93800000000005,25.0,5.0,2.0,7.0,3.0,130.0,2.0,3.0,3.0,5.0,74.57,142.402181896777,1.7330517374186707,966.1731203719594,1,7742,training
-F-796,"O3-ethyl O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate","InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3",RZTAMFZIAATZDJ-UHFFFAOYSA-N,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=C(Cl)C(Cl)=CC=C1,-5.68,0.4399999999999999,2,G3,384.259,3.9643000000000015,96.3877,25.0,5.0,1.0,7.0,4.0,134.0,1.0,0.0,1.0,2.0,64.63,156.13220057083117,2.738931060348321,783.2807861577601,1,7742,training
-F-799,methyl 2-(6-methoxynaphthalen-2-yl)propanoate,"InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3",ZFYFBPCRUQZGJE-UHFFFAOYSA-N,COC(=O)C(C)C1=CC2=CC=C(OC)C=C2C=C1,-4.78,0.0,1,G1,244.29,3.124900000000002,70.93100000000004,18.0,3.0,0.0,3.0,3.0,94.0,2.0,0.0,0.0,2.0,35.53,106.32639078227274,2.415246064215027,574.9604642521741,1,7742,training
-F-801,3-(2-oxo-4-propylpyridin-1-yl)propanoic acid,"InChI=1S/C11H15NO3/c1-2-3-9-4-6-12(10(13)8-9)7-5-11(14)15/h4,6,8H,2-3,5,7H2,1H3,(H,14,15)",SJXAVXUWKIGGJR-UHFFFAOYSA-N,CCCC1=CC(=O)N(CCC(=O)O)C=C1,-2.11,0.0,1,G1,209.245,1.2755000000000003,56.949800000000025,15.0,3.0,1.0,4.0,5.0,82.0,1.0,0.0,0.0,1.0,59.3,88.167953225702,2.7452656393514063,395.0646618809598,1,7742,training
-F-802,6-(2-oxopyridin-1-yl)hexanoic acid,"InChI=1S/C11H15NO3/c13-10-6-3-5-9-12(10)8-4-1-2-7-11(14)15/h3,5-6,9H,1-2,4,7-8H2,(H,14,15)",YHWNRDATJQWPTN-UHFFFAOYSA-N,O=C(O)CCCCCN1C=CC=CC1=O,-0.64,0.0,1,G1,209.24500000000003,1.4932999999999998,56.80580000000003,15.0,3.0,1.0,4.0,6.0,82.0,1.0,0.0,0.0,1.0,59.3,88.16795322570202,2.236057814029909,370.0958253198427,1,7742,training
-F-804,3-(4-heptyl-2-oxopyridin-1-yl)propanoic acid,"InChI=1S/C15H23NO3/c1-2-3-4-5-6-7-13-8-10-16(14(17)12-13)11-9-15(18)19/h8,10,12H,2-7,9,11H2,1H3,(H,18,19)",QZMVSLWRUVGILE-UHFFFAOYSA-N,CCCCCCCC1=CC(=O)N(CCC(=O)O)C=C1,-4.4,0.0,1,G1,265.35299999999995,2.8359000000000005,75.41780000000004,19.0,3.0,1.0,4.0,9.0,106.0,1.0,0.0,0.0,1.0,59.3,113.62772168328844,2.427378090376259,450.9490631871334,1,7742,training
-F-805,"O2-butyl O1-(2-ethylhexyl) benzene-1,2-dicarboxylate","InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3",AVOLBYOSCILFLL-UHFFFAOYSA-N,CCCCOC(=O)C1=C(C(=O)OCC(CC)CCCC)C=CC=C1,-7.22,0.0,1,G1,334.456,5.0167000000000055,95.22100000000006,24.0,4.0,0.0,4.0,11.0,134.0,1.0,0.0,0.0,1.0,52.60000000000001,145.09072738015078,2.6772856776335683,510.1152419686337,1,7742,training
-F-806,"4-amino-N-(5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinazolin-2-yl)benzenesulfonamide","InChI=1S/C18H24N4O2S/c1-11(2)15-9-4-12(3)16-10-20-18(21-17(15)16)22-25(23,24)14-7-5-13(19)6-8-14/h5-8,10-12,15H,4,9,19H2,1-3H3,(H,20,21,22)",SPWMJDSWMVZTIE-UHFFFAOYSA-N,CC1CCC(C(C)C)C2=C1C=NC(NS(=O)(=O)C1=CC=C(N)C=C1)=N2,-4.18,0.0,1,G1,360.48300000000006,3.496500000000001,98.92290000000004,25.0,5.0,2.0,7.0,4.0,134.0,2.0,0.0,1.0,3.0,97.97,148.49202782213342,1.935779505974488,863.1448456063472,1,7742,training
-F-807,"4-(aminomethyl)-9-methoxyfuro[3,2-g]chromen-7-one","InChI=1S/C13H11NO4/c1-16-13-11-8(4-5-17-11)9(6-14)7-2-3-10(15)18-12(7)13/h2-5H,6,14H2,1H3",LIFOOMNHGFBULI-UHFFFAOYSA-N,COC1=C2OC=CC2=C(CN)C2=C1OC(=O)C=C2,-0.9,0.0,1,G1,245.23399999999995,2.0065,66.69940000000001,18.0,5.0,1.0,5.0,2.0,92.0,3.0,0.0,0.0,3.0,78.6,101.73872052640984,2.629735699481395,784.62675194121,1,7742,training
-F-808,2-phenyl-N-(1-phenylethyl)acetamide,"InChI=1S/C16H17NO/c1-13(15-10-6-3-7-11-15)17-16(18)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,17,18)",YPFYOAJCSYWUGO-UHFFFAOYSA-N,CC(NC(=O)CC1=CC=CC=C1)C1=CC=CC=C1,-3.19,0.0,1,G1,239.318,3.1065000000000014,73.14570000000005,18.0,1.0,1.0,2.0,4.0,92.0,2.0,0.0,0.0,2.0,29.1,107.65965006679926,1.9206730218788683,493.0201144215984,1,7742,training
-F-813,6-fluoro-4-oxo-7-piperazin-1-yl-1-propylquinoline-3-carboxylic acid,"InChI=1S/C17H20FN3O3/c1-2-5-21-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)21)20-6-3-19-4-7-20/h8-10,19H,2-7H2,1H3,(H,23,24)",RWPDHVHKJSTTLQ-UHFFFAOYSA-N,CCCN1C=C(C(=O)O)C(=O)C2=C1C=C(N1CCNCC1)C(F)=C2,-3.57,0.0,1,G1,333.363,1.6583999999999997,90.49900000000004,24.0,5.0,2.0,7.0,4.0,128.0,2.0,1.0,1.0,3.0,74.57000000000001,138.04890208943883,2.235465109392597,841.0701456818219,1,7742,training
-F-816,(4-aminophenyl)sulfonylthiourea,"InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13)",UEMLYRZWLVXWRU-UHFFFAOYSA-N,NC(=S)NS(=O)(=O)C1=CC=C(N)C=C1,-2.24,0.0,1,G1,231.302,-0.2093000000000002,57.96130000000001,14.0,4.0,3.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,98.21,87.14554495114702,3.047486126365013,438.5076410871477,1,7742,training
-F-824,4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",QPPBRPIAZZHUNT-UHFFFAOYSA-N,CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1,-2.63,0.931033339037867,5,G4,264.31,1.16802,68.43190000000001,18.0,5.0,2.0,7.0,3.0,94.0,2.0,0.0,0.0,2.0,97.97,104.94326417488648,2.2981199678683675,652.9983597537553,1,7742,training
-F-825,4-oxo-4-[(4-sulfamoylphenyl)amino]butanoic acid,"InChI=1S/C10H12N2O5S/c11-18(16,17)8-3-1-7(2-4-8)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)(H2,11,16,17)",RXXXPZYBZLDQKP-UHFFFAOYSA-N,NS(=O)(=O)C1=CC=C(NC(=O)CCC(=O)O)C=C1,-2.03,0.0,1,G1,272.2819999999999,0.1372999999999997,63.314700000000016,18.0,4.0,3.0,8.0,5.0,98.0,1.0,0.0,0.0,1.0,126.56,103.6589783024028,2.642249345296261,550.1357005534106,1,7742,training
-F-827,octylsulfanylmethanimidamide,"InChI=1S/C9H20N2S/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H3,10,11)",VBTYZGFHHOXNGB-UHFFFAOYSA-N,CCCCCCCCSC(=N)N,0.16,0.0,1,G1,188.34,2.9735700000000005,57.74810000000003,12.0,2.0,2.0,3.0,7.0,72.0,0.0,0.0,0.0,0.0,49.870000000000005,79.80713966464516,2.86138733944056,115.09616281328596,1,7742,training
-F-828,2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid,"InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)",CGIGDMFJXJATDK-UHFFFAOYSA-N,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)O,-4.77,0.422456280446733,3,G5,357.7930000000002,3.927320000000004,95.74730000000004,25.0,4.0,1.0,6.0,4.0,128.0,3.0,0.0,0.0,3.0,68.53,148.94809374556095,2.2323717333782787,973.247930443042,1,7742,training
-F-832,"Octane-1,2-diyldinitrate","InChI=1S/C8H18N2O6/c1-2-3-4-5-6-8(16-10(13)14)7-15-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)/q+2",NTAHVPRDOLPMJC-UHFFFAOYSA-N,CCCCCCC(CO[N+](=O)O)O[N+](=O)O,-4.33,0.0,1,G1,238.24,1.5247999999999995,50.41180000000004,16.0,4.0,2.0,8.0,10.0,94.0,0.0,0.0,0.0,0.0,99.08,92.7349647315751,3.802404340812212,222.57407497429568,1,7742,training
-F-834,"1-[(4-chlorophenyl)methyl]-5-fluoropyrimidine-2,4-dione","InChI=1S/C11H8ClFN2O2/c12-8-3-1-7(2-4-8)5-15-6-9(13)10(16)14-11(15)17/h1-4,6H,5H2,(H,14,16,17)",FWLNZTGNVCRKCU-UHFFFAOYSA-N,O=C1NC(=O)N(CC2=CC=C(Cl)C=C2)C=C1F,-3.49,0.0,1,G1,254.648,1.3774,61.83470000000001,17.0,3.0,1.0,6.0,2.0,88.0,2.0,0.0,0.0,2.0,54.86,100.2945527183414,2.363540419335312,645.7563863780084,1,7742,training
-F-836,"5-fluoro-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione","InChI=1S/C12H11FN2O3/c1-18-9-4-2-8(3-5-9)6-15-7-10(13)11(16)14-12(15)17/h2-5,7H,6H2,1H3,(H,14,16,17)",IWTFDHOAOPEINT-UHFFFAOYSA-N,COC1=CC=C(CN2C=C(F)C(=O)NC2=O)C=C1,-2.75,0.0,1,G1,250.229,0.7326000000000001,63.376700000000014,18.0,4.0,1.0,6.0,3.0,94.0,2.0,0.0,0.0,2.0,64.09,101.4697738353632,2.3061240980558857,658.2581200392943,1,7742,training
-F-839,"4-amino-~{N}-(1,11,11-trimethyl-3,5-diazatricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trien-4-yl)benzenesulfonamide","InChI=1S/C18H22N4O2S/c1-17(2)14-8-9-18(17,3)15-13(14)10-20-16(21-15)22-25(23,24)12-6-4-11(19)5-7-12/h4-7,10,14H,8-9,19H2,1-3H3,(H,20,21,22)",CGTMKLDMVFZJPA-UHFFFAOYSA-N,CC12CCC(C3=C1N=C(NS(=O)(=O)C1=CC=C(N)C=C1)N=C3)C2(C)C,-4.08,0.0,1,G1,358.4670000000001,3.0345000000000013,96.80290000000004,25.0,5.0,2.0,7.0,3.0,132.0,2.0,1.0,2.0,4.0,97.97,147.48619666860426,1.7001715802945605,953.541400805614,1,7742,training
-F-840,2-[4-(2-hydroxyethoxy)phenoxy]ethanol,"InChI=1S/C10H14O4/c11-5-7-13-9-1-2-10(4-3-9)14-8-6-12/h1-4,11-12H,5-8H2",WTPYFJNYAMXZJG-UHFFFAOYSA-N,OCCOC1=CC=C(OCCO)C=C1,-1.23,0.0250641028999999,2,G3,198.218,0.4287999999999999,51.60360000000004,14.0,4.0,2.0,4.0,6.0,78.0,1.0,0.0,0.0,1.0,58.92,82.70672954048919,2.419479246494691,217.80384039194297,1,7742,training
-F-852,4-[3-(dimethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide,"InChI=1S/C14H16N2O4S2/c1-16(2)7-10-5-9(3-4-12(10)17)14(18)11-6-13(21-8-11)22(15,19)20/h3-6,8,17H,7H2,1-2H3,(H2,15,19,20)",DWCZGULFVVIGBU-UHFFFAOYSA-N,CN(C)CC1=C(O)C=CC(C(=O)C2=CSC(S(N)(=O)=O)=C2)=C1,-1.54,0.0,1,G1,340.42600000000004,1.3937,84.62250000000002,22.0,6.0,2.0,8.0,5.0,118.0,2.0,0.0,0.0,2.0,100.7,132.40488516542985,2.353469787882736,810.0003721449017,1,7742,training
-F-853,4-[4-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide,"InChI=1S/C16H20N2O3S2/c1-11(2)8-18-9-12-3-5-13(6-4-12)16(19)14-7-15(22-10-14)23(17,20)21/h3-7,10-11,18H,8-9H2,1-2H3,(H2,17,20,21)",LMVXPRMBXRSEED-UHFFFAOYSA-N,CC(C)CNCC1=CC=C(C(=O)C2=CSC(S(N)(=O)=O)=C2)C=C1,-2.05,0.0,1,G1,352.48100000000005,2.3721000000000005,92.11140000000005,23.0,5.0,2.0,7.0,7.0,124.0,2.0,0.0,0.0,2.0,89.25999999999999,140.1305641554317,2.067067859102055,777.9116120217641,1,7742,training
-F-854,4-Nitrobenzohydrazide,"InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)",FKZXYJYTUSGIQE-UHFFFAOYSA-N,C1=CC(=CC=C1C(=O)NN)[N+](=O)[O-],-2.16,0.0,1,G1,181.15099999999995,0.1983000000000001,44.75,13.0,4.0,2.0,6.0,2.0,68.0,1.0,0.0,0.0,1.0,98.26,73.47073195729287,2.9340419411151166,333.3409332809671,1,7742,training
-F-855,4-[4-[(phenylmethylamino)methyl]benzoyl]thiophene-2-sulfonamide,"InChI=1S/C19H18N2O3S2/c20-26(23,24)18-10-17(13-25-18)19(22)16-8-6-15(7-9-16)12-21-11-14-4-2-1-3-5-14/h1-10,13,21H,11-12H2,(H2,20,23,24)",LQTPZSWRMCPHTA-UHFFFAOYSA-N,NS(=O)(=O)C1=CC(C(=O)C2=CC=C(CNCC3=CC=CC=C3)C=C2)=CS1,-3.37,0.0,1,G1,386.498,2.916300000000001,102.55240000000002,26.0,5.0,2.0,7.0,7.0,134.0,3.0,0.0,0.0,3.0,89.26,156.09283201830596,1.6154412684796793,994.778204163278,1,7742,training
-F-860,"3,4-Methylenedioxycinnamic acid","InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)",QFQYZMGOKIROEC-UHFFFAOYSA-N,O=C(O)C=CC1=CC2=C(C=C1)OCO2,-3.19,0.0,1,G1,192.17,1.5131,49.23480000000002,14.0,3.0,1.0,4.0,2.0,72.0,1.0,0.0,1.0,2.0,55.760000000000005,80.37858370262344,2.2452664748461397,395.108513716102,1,7742,training
-F-861,5-hexoxy-2-[(~{Z})-~{N}-hydroxy-~{C}-methylcarbonimidoyl]phenol,"InChI=1S/C14H21NO3/c1-3-4-5-6-9-18-12-7-8-13(11(2)15-17)14(16)10-12/h7-8,10,16-17H,3-6,9H2,1-2H3",JIKHZDYOCIZVJX-UHFFFAOYSA-N,CCCCCCOC1=CC(O)=C(C(C)=NO)C=C1,-4.15,0.0,1,G1,251.326,3.5495000000000028,71.74130000000004,18.0,4.0,2.0,4.0,7.0,100.0,1.0,0.0,0.0,1.0,62.05,107.90231375390682,2.513897347700774,402.0256193711609,1,7742,training
-F-863,5-decoxy-2-[(~{Z})-~{N}-hydroxy-~{C}-methylcarbonimidoyl]phenol,"InChI=1S/C18H29NO3/c1-3-4-5-6-7-8-9-10-13-22-16-11-12-17(15(2)19-21)18(20)14-16/h11-12,14,20-21H,3-10,13H2,1-2H3",OHIORSVUWCEHNT-UHFFFAOYSA-N,CCCCCCCCCCOC1=CC(O)=C(C(C)=NO)C=C1,-4.89,0.0,1,G1,307.434,5.109900000000006,90.20930000000004,22.0,4.0,2.0,4.0,11.0,124.0,1.0,0.0,0.0,1.0,62.05,133.3620822114933,2.1890407535685217,457.6455324520554,1,7742,training
-F-864,5-decoxy-2-[(~{E})-~{C}-ethyl-~{N}-hydroxycarbonimidoyl]phenol,"InChI=1S/C19H31NO3/c1-3-5-6-7-8-9-10-11-14-23-16-12-13-17(19(21)15-16)18(4-2)20-22/h12-13,15,21-22H,3-11,14H2,1-2H3",HWOGLWGFRRJDEC-UHFFFAOYSA-N,CCCCCCCCCCOC1=CC(O)=C(C(CC)=NO)C=C1,-4.06,0.0,1,G1,321.461,5.500000000000006,94.82630000000005,23.0,4.0,2.0,4.0,12.0,130.0,1.0,0.0,0.0,1.0,62.05,139.72702432588991,2.243544195135561,471.6825713644642,1,7742,training
-F-865,5-hexoxy-2-[(~{E})-~{N}-hydroxy-~{C}-phenylcarbonimidoyl]phenol,"InChI=1S/C19H23NO3/c1-2-3-4-8-13-23-16-11-12-17(18(21)14-16)19(20-22)15-9-6-5-7-10-15/h5-7,9-12,14,21-22H,2-4,8,13H2,1H3",GDEPSOALCMGGTL-UHFFFAOYSA-N,CCCCCCOC1=CC(O)=C(C(=NO)C2=CC=CC=C2)C=C1,-3.47,0.0,1,G1,313.397,4.577900000000003,91.61130000000004,23.0,4.0,2.0,4.0,8.0,122.0,2.0,0.0,0.0,2.0,62.05,136.59446584557426,2.067181108860934,638.3179142894813,1,7742,training
-F-868,"2-(phenylamino)-3,7-dihydropurin-6-one","InChI=1S/C11H9N5O/c17-10-8-9(13-6-12-8)15-11(16-10)14-7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16,17)",JDCULXHGRMPCAM-UHFFFAOYSA-N,O=C1NC(NC2=CC=CC=C2)=NC2=C1N=CN2,-4.12,0.0,1,G1,227.227,1.3898,64.23410000000003,17.0,4.0,3.0,6.0,2.0,84.0,3.0,0.0,0.0,3.0,86.46000000000001,95.74965050480182,2.0381365891874714,700.4585772179909,1,7742,training
-F-871,4-[[methyl(2-methylbutyl)amino]diazenyl]benzoic acid,"InChI=1S/C13H19N3O2/c1-4-10(2)9-16(3)15-14-12-7-5-11(6-8-12)13(17)18/h5-8,10H,4,9H2,1-3H3,(H,17,18)",YPVJIJCRLUYMMM-UHFFFAOYSA-N,CCC(C)CN(C)N=NC1=CC=C(C(=O)O)C=C1,-1.79,0.0,1,G1,249.314,3.361400000000001,70.00230000000005,18.0,3.0,1.0,5.0,6.0,98.0,1.0,0.0,0.0,1.0,65.26,107.11850130744048,2.582889659790559,414.749462607376,1,7742,training
-F-872,"6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE","InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)",NOOBQTYVTDBXTL-UHFFFAOYSA-N,NS(=O)(=O)C1=NC2=C(C=C(O)C=C2)S1,-2.5,0.0,1,G1,230.27,0.6493000000000002,52.658000000000015,14.0,5.0,2.0,7.0,1.0,74.0,2.0,0.0,0.0,2.0,93.28000000000002,83.867979244214,2.7494371131356425,588.0007565116756,1,7742,training
-F-873,3-Fluoro-n-hydroxy-n-phenylbenzamide,"InChI=1S/C13H10FNO2/c14-11-6-4-5-10(9-11)13(16)15(17)12-7-2-1-3-8-12/h1-9,17H",VAOSSGQUPGENMP-UHFFFAOYSA-N,O=C(C1=CC(F)=CC=C1)N(O)C1=CC=CC=C1,-2.6,0.0,1,G1,231.226,2.861700000000001,61.43800000000002,17.0,2.0,1.0,4.0,2.0,86.0,2.0,0.0,0.0,2.0,40.540000000000006,97.688602864805,2.266962413662046,527.9524885546249,1,7742,training
-F-875,3-Fluoro-n-hydroxy-n-(2-methylphenyl)benzamide,"InChI=1S/C14H12FNO2/c1-10-5-2-3-8-13(10)16(18)14(17)11-6-4-7-12(15)9-11/h2-9,18H,1H3",BCINCJSHDIKDTH-UHFFFAOYSA-N,CC1=C(N(O)C(=O)C2=CC(F)=CC=C2)C=CC=C1,-2.53,0.0,1,G1,245.253,3.1701200000000016,66.17500000000003,18.0,2.0,1.0,4.0,2.0,92.0,2.0,0.0,0.0,2.0,40.54,104.0535449792016,2.3239975237073773,583.5116041712565,1,7742,training
-F-876,N-Hydroxy-n-(3-methylphenyl)-3-phenylpropanamide,"InChI=1S/C16H17NO2/c1-13-6-5-9-15(12-13)17(19)16(18)11-10-14-7-3-2-4-8-14/h2-9,12,19H,10-11H2,1H3",VEEUCOPFLDEGNM-UHFFFAOYSA-N,CC1=CC=CC(N(O)C(=O)CCC2=CC=CC=C2)=C1,-3.41,0.0,1,G1,255.317,3.3500200000000016,75.21450000000004,19.0,2.0,1.0,3.0,4.0,98.0,2.0,0.0,0.0,2.0,40.54,112.61789380506858,1.9634702077724064,551.6852082566216,1,7742,training
-F-877,N-Hydroxy-n-(2-methylphenyl)-3-phenylpropanamide,"InChI=1S/C16H17NO2/c1-13-7-5-6-10-15(13)17(19)16(18)12-11-14-8-3-2-4-9-14/h2-10,19H,11-12H2,1H3",XXUCURAGFNEYDY-UHFFFAOYSA-N,CC1=C(N(O)C(=O)CCC2=CC=CC=C2)C=CC=C1,-2.79,0.0,1,G1,255.31700000000004,3.3500200000000016,75.21450000000004,19.0,2.0,1.0,3.0,4.0,98.0,2.0,0.0,0.0,2.0,40.54,112.6178938050686,1.9871211778178195,551.6852082566216,1,7742,training
-F-879,3-O-Octanoylhexopyranose,"InChI=1S/C14H26O7/c1-2-3-4-5-6-7-10(16)21-13-11(17)9(8-15)20-14(19)12(13)18/h9,11-15,17-19H,2-8H2,1H3",XXOQQAWGIDQJOO-UHFFFAOYSA-N,CCCCCCCC(=O)OC1C(O)C(O)OC(CO)C1O,-2.63,0.0,1,G1,306.3550000000001,-0.3100000000000003,73.23520000000003,21.0,7.0,4.0,7.0,8.0,124.0,0.0,1.0,1.0,1.0,116.45000000000002,124.04321492929782,2.4075386477634826,309.6976482516554,1,7742,training
-F-880,"1,1-dioxospiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-2',7'-diol","InChI=1S/C19H12O6S/c20-11-5-7-16-14(9-11)19(15-10-12(21)6-8-17(15)24-16)13-3-1-2-4-18(13)26(22,23)25-19/h1-10,20-21H",FTYQOLCTDSZGKU-UHFFFAOYSA-N,O=S1(=O)OC2(C3=C(C=CC(O)=C3)OC3=C2C=C(O)C=C3)C2=C1C=CC=C2,-3.5,0.0,1,G1,368.366,3.214300000000001,90.8824,26.0,6.0,2.0,7.0,0.0,130.0,3.0,0.0,2.0,5.0,93.06000000000002,148.54883156021356,1.969727695593732,1130.8837799074672,1,7742,training
-F-881,"N-Hydroxy-3,5-dimethoxy-n-phenylbenzamide","InChI=1S/C15H15NO4/c1-19-13-8-11(9-14(10-13)20-2)15(17)16(18)12-6-4-3-5-7-12/h3-10,18H,1-2H3",SSSTWVDALJCPEV-UHFFFAOYSA-N,COC1=CC(OC)=CC(C(=O)N(O)C2=CC=CC=C2)=C1,-3.1,0.0,1,G1,273.288,2.7398000000000007,74.58400000000003,20.0,4.0,1.0,5.0,4.0,104.0,2.0,0.0,0.0,2.0,59.0,116.48004214968572,2.330280295377811,575.827438063463,1,7742,training
-F-882,"2,4-Dichloro-n-hydroxy-n-(3-methylphenyl)benzamide","InChI=1S/C14H11Cl2NO2/c1-9-3-2-4-11(7-9)17(19)14(18)12-6-5-10(15)8-13(12)16/h2-8,19H,1H3",OTJKGYCJALAOOX-UHFFFAOYSA-N,CC1=CC=CC(N(O)C(=O)C2=C(Cl)C=C(Cl)C=C2)=C1,-4.47,0.0,1,G1,296.153,4.3378200000000025,76.23700000000002,19.0,2.0,1.0,5.0,2.0,98.0,2.0,0.0,0.0,2.0,40.54,120.49454203003867,2.3329899181720943,628.5930712084782,1,7742,training
-F-883,"2,4-Dichloro-n-hydroxy-n-(2-methylphenyl)benzamide","InChI=1S/C14H11Cl2NO2/c1-9-4-2-3-5-13(9)17(19)14(18)11-7-6-10(15)8-12(11)16/h2-8,19H,1H3",QBHZLLSMZFZZCK-UHFFFAOYSA-N,CC1=C(N(O)C(=O)C2=C(Cl)C=C(Cl)C=C2)C=CC=C1,-4.17,0.0,1,G1,296.153,4.3378200000000025,76.23700000000002,19.0,2.0,1.0,5.0,2.0,98.0,2.0,0.0,0.0,2.0,40.54,120.4945420300387,2.3658469721265423,628.5930712084782,1,7742,training
-F-884,"N-Hydroxy-3,5-dimethoxy-n-(2-methylphenyl)benzamide","InChI=1S/C16H17NO4/c1-11-6-4-5-7-15(11)17(19)16(18)12-8-13(20-2)10-14(9-12)21-3/h4-10,19H,1-3H3",HYHGNKJVAPURSC-UHFFFAOYSA-N,COC1=CC(OC)=CC(C(=O)N(O)C2=C(C)C=CC=C2)=C1,-3.65,0.0,1,G1,287.315,3.048220000000001,79.32100000000004,21.0,4.0,1.0,5.0,4.0,110.0,2.0,0.0,0.0,2.0,59.0,122.84498426408231,2.3744629629226632,632.2252779339522,1,7742,training
-F-885,"N-Hydroxy-3,5-dimethoxy-n-(3-methylphenyl)benzamide","InChI=1S/C16H17NO4/c1-11-5-4-6-13(7-11)17(19)16(18)12-8-14(20-2)10-15(9-12)21-3/h4-10,19H,1-3H3",PDNYHBVQDYRJOT-UHFFFAOYSA-N,COC1=CC(OC)=CC(C(=O)N(O)C2=CC(C)=CC=C2)=C1,-3.61,0.0,1,G1,287.315,3.048220000000001,79.32100000000004,21.0,4.0,1.0,5.0,4.0,110.0,2.0,0.0,0.0,2.0,59.0,122.84498426408231,2.3460619652633934,632.2252779339522,1,7742,training
-F-887,2-[(~{Z})-(2-hydroxynaphthalen-1-yl)methylideneamino]guanidine,"InChI=1S/C12H12N4O/c13-12(14)16-15-7-10-9-4-2-1-3-8(9)5-6-11(10)17/h1-7,17H,(H4,13,14,16)",DCIDDLVSNSCTHE-UHFFFAOYSA-N,N=C(N)NN=CC1=C2C=CC=CC2=CC=C1O,-2.46,0.0,1,G1,228.255,1.36237,68.2566,17.0,3.0,4.0,5.0,2.0,86.0,2.0,0.0,0.0,2.0,94.49,98.07774801820206,2.474478354089092,592.0753644991936,1,7742,training
-F-890,(4-acetamidophenyl) dihydrogen phosphate,"InChI=1S/C8H10NO5P/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H2,11,12,13)",PSQWZQGQIUGIRU-UHFFFAOYSA-N,CC(=O)NC1=CC=C(OP(O)(=O)O)C=C1,0.13,0.0,1,G1,231.144,1.1164999999999996,53.41780000000002,15.0,3.0,3.0,7.0,3.0,82.0,1.0,0.0,0.0,1.0,95.86,86.124295040316,2.7238828261229844,395.9979852543765,1,7742,training
-F-891,N-Hydroxy-N-methylcycloheptanecarboxamide,"InChI=1S/C9H17NO2/c1-10(12)9(11)8-6-4-2-3-5-7-8/h8,12H,2-7H2,1H3",CDTJSQNOOHANPR-UHFFFAOYSA-N,CN(O)C(=O)C1CCCCCC1,-1.45,0.0,1,G1,171.23999999999995,1.8044,45.74850000000003,12.0,2.0,1.0,3.0,1.0,70.0,0.0,1.0,1.0,1.0,40.54,73.32258481139432,2.4272045459113043,148.6075250475963,1,7742,training
-F-892,N-Cyclohexyl-N-hydroxycyclopropanecarboxamide,"InChI=1S/C10H17NO2/c12-10(8-6-7-8)11(13)9-4-2-1-3-5-9/h8-9,13H,1-7H2",MNTJUYOSLYWPDZ-UHFFFAOYSA-N,O=C(C1CC1)N(O)C1CCCCC1,-2.04,0.0,1,G1,183.25099999999995,1.9469,48.22950000000003,13.0,2.0,1.0,3.0,2.0,74.0,0.0,2.0,2.0,2.0,40.540000000000006,78.68169577226169,1.8598810817786244,195.10142660700168,1,7742,training
-F-893,N-Cyclohexyl-N-hydroxycyclobutanecarboxamide,"InChI=1S/C11H19NO2/c13-11(9-5-4-6-9)12(14)10-7-2-1-3-8-10/h9-10,14H,1-8H2",WIASIBZCNZVRJK-UHFFFAOYSA-N,O=C(C1CCC1)N(O)C1CCCCC1,-2.7,0.0,1,G1,197.27799999999996,2.3370000000000006,52.846500000000034,14.0,2.0,1.0,3.0,2.0,80.0,0.0,2.0,2.0,2.0,40.540000000000006,85.0466378866583,1.85065043122788,207.33307108241883,1,7742,training
-F-894,N-Cyclohexyl-N-hydroxycyclopentanecarboxamide,"InChI=1S/C12H21NO2/c14-12(10-6-4-5-7-10)13(15)11-8-2-1-3-9-11/h10-11,15H,1-9H2",STIPIHXPRMEWJB-UHFFFAOYSA-N,O=C(C1CCCC1)N(O)C1CCCCC1,-3.16,0.0,1,G1,211.30499999999995,2.727100000000001,57.46350000000004,15.0,2.0,1.0,3.0,2.0,86.0,0.0,2.0,2.0,2.0,40.540000000000006,91.4115800010549,1.8718772574489213,217.66200896008945,1,7742,training
-F-895,4-(ethyl-methylamino)diazenylbenzoic acid,"InChI=1S/C10H13N3O2/c1-3-13(2)12-11-9-6-4-8(5-7-9)10(14)15/h4-7H,3H2,1-2H3,(H,14,15)",SHAJZTPMTUWBSV-UHFFFAOYSA-N,CCN(C)N=NC1=CC=C(C(=O)O)C=C1,-0.42,0.0,1,G1,207.233,2.3352000000000004,56.22130000000003,15.0,3.0,1.0,5.0,4.0,80.0,1.0,0.0,0.0,1.0,65.26,88.02367496425063,2.72287926964026,359.4351796781428,1,7742,training
-F-896,4-(methyl-propylamino)diazenylbenzoic acid,"InChI=1S/C11H15N3O2/c1-3-8-14(2)13-12-10-6-4-9(5-7-10)11(15)16/h4-7H,3,8H2,1-2H3,(H,15,16)",PTLAHMRONUBEOO-UHFFFAOYSA-N,CCCN(C)N=NC1=CC=C(C(=O)O)C=C1,-1.43,0.0,1,G1,221.26,2.7253000000000007,60.83830000000003,16.0,3.0,1.0,5.0,5.0,86.0,1.0,0.0,0.0,1.0,65.26,94.38861707864724,2.644693982154432,373.3209943614489,1,7742,training
-F-897,4-(butyl-methylamino)diazenylbenzoic acid,"InChI=1S/C12H17N3O2/c1-3-4-9-15(2)14-13-11-7-5-10(6-8-11)12(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)",NIHJLLRQVKJRSV-UHFFFAOYSA-N,CCCCN(C)N=NC1=CC=C(C(=O)O)C=C1,-1.81,0.0,1,G1,235.287,3.115400000000001,65.45530000000004,17.0,3.0,1.0,5.0,6.0,92.0,1.0,0.0,0.0,1.0,65.26,100.75355919304386,2.561194540253939,387.242144048771,1,7742,training
-F-898,4-(methyl-pentylamino)diazenylbenzoic acid,"InChI=1S/C13H19N3O2/c1-3-4-5-10-16(2)15-14-12-8-6-11(7-9-12)13(17)18/h6-9H,3-5,10H2,1-2H3,(H,17,18)",TUJYUSMRVZZAIX-UHFFFAOYSA-N,CCCCCN(C)N=NC1=CC=C(C(=O)O)C=C1,-2.37,0.0,1,G1,249.314,3.5055000000000023,70.07230000000004,18.0,3.0,1.0,5.0,7.0,98.0,1.0,0.0,0.0,1.0,65.26,107.11850130744048,2.478803387544692,401.2023129826495,1,7742,training
-F-899,4-(hexyl-methylamino)diazenylbenzoic acid,"InChI=1S/C14H21N3O2/c1-3-4-5-6-11-17(2)16-15-13-9-7-12(8-10-13)14(18)19/h7-10H,3-6,11H2,1-2H3,(H,18,19)",RLOOWKRHNNTPQK-UHFFFAOYSA-N,CCCCCCN(C)N=NC1=CC=C(C(=O)O)C=C1,-2.52,0.0,1,G1,263.341,3.8956000000000026,74.68930000000005,19.0,3.0,1.0,5.0,8.0,104.0,1.0,0.0,0.0,1.0,65.26,113.48344342183708,2.4008835663950543,415.2041827638703,1,7742,training
-F-900,4-(heptyl-methylamino)diazenylbenzoic acid,"InChI=1S/C15H23N3O2/c1-3-4-5-6-7-12-18(2)17-16-14-10-8-13(9-11-14)15(19)20/h8-11H,3-7,12H2,1-2H3,(H,19,20)",DNHSRCVYAJUUOK-UHFFFAOYSA-N,CCCCCCCN(C)N=NC1=CC=C(C(=O)O)C=C1,-3.39,0.0,1,G1,277.368,4.285700000000003,79.30630000000005,20.0,3.0,1.0,5.0,9.0,110.0,1.0,0.0,0.0,1.0,65.26,119.84838553623366,2.3289800810889587,429.24969573261865,1,7742,training
-F-901,N-(4-Chlorophenyl)-n-hydroxynaphthalene-2-carboxamide,"InChI=1S/C17H12ClNO2/c18-15-7-9-16(10-8-15)19(21)17(20)14-6-5-12-3-1-2-4-13(12)11-14/h1-11,21H",HVYDRBTXGUFRBX-UHFFFAOYSA-N,O=C(C1=CC2=C(C=CC=C2)C=C1)N(O)C1=CC=C(Cl)C=C1,-5.47,0.0,1,G1,297.741,4.529200000000002,83.99600000000002,21.0,2.0,1.0,4.0,2.0,104.0,3.0,0.0,0.0,3.0,40.540000000000006,126.50799822049562,1.9353547705388023,799.254098685305,1,7742,training
-F-903,4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide,"InChI=1S/C16H20N2O3S2/c1-11(2)8-18-9-12-4-3-5-13(6-12)16(19)14-7-15(22-10-14)23(17,20)21/h3-7,10-11,18H,8-9H2,1-2H3,(H2,17,20,21)",CQEBIGVQAVNPFP-UHFFFAOYSA-N,CC(C)CNCC1=CC=CC(C(=O)C2=CSC(S(N)(=O)=O)=C2)=C1,-2.05,0.0,1,G1,352.48100000000005,2.3721000000000005,92.11140000000005,23.0,5.0,2.0,7.0,7.0,124.0,2.0,0.0,0.0,2.0,89.25999999999999,140.13056415543173,2.1469683167080222,795.1616120217641,1,7742,training
-F-904,4-[4-(butylaminomethyl)benzoyl]thiophene-2-sulfonamide,"InChI=1S/C16H20N2O3S2/c1-2-3-8-18-10-12-4-6-13(7-5-12)16(19)14-9-15(22-11-14)23(17,20)21/h4-7,9,11,18H,2-3,8,10H2,1H3,(H2,17,20,21)",CWUFUYMCWCMVPX-UHFFFAOYSA-N,CCCCNCC1=CC=C(C(=O)C2=CSC(S(N)(=O)=O)=C2)C=C1,-2.21,0.0,1,G1,352.48100000000005,2.5162000000000004,92.18140000000002,23.0,5.0,2.0,7.0,8.0,124.0,2.0,0.0,0.0,2.0,89.25999999999999,140.13056415543173,2.038619446572056,764.8779654996603,1,7742,training
-F-905,4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide,"InChI=1S/C17H22N2O3S2/c1-12(2)6-7-19-10-13-4-3-5-14(8-13)17(20)15-9-16(23-11-15)24(18,21)22/h3-5,8-9,11-12,19H,6-7,10H2,1-2H3,(H2,18,21,22)",MRICEOMWIZSYAC-UHFFFAOYSA-N,CC(C)CCNCC1=CC=CC(C(=O)C2=CSC(S(N)(=O)=O)=C2)=C1,-1.5,0.0,1,G1,366.5080000000001,2.7622,96.72840000000004,24.0,5.0,2.0,7.0,8.0,130.0,2.0,0.0,0.0,2.0,89.25999999999999,146.49550626982833,2.0726061796456783,810.7480771597396,1,7742,training
-F-906,4-[4-hydroxy-3-[(methyl-(2-methylpropyl)amino)methyl]benzoyl]thiophene-2-sulfonamide,"InChI=1S/C17H22N2O4S2/c1-11(2)8-19(3)9-13-6-12(4-5-15(13)20)17(21)14-7-16(24-10-14)25(18,22)23/h4-7,10-11,20H,8-9H2,1-3H3,(H2,18,22,23)",ICZBWKGJZRHLFV-UHFFFAOYSA-N,CC(C)CN(C)CC1=C(O)C=CC(C(=O)C2=CSC(S(N)(=O)=O)=C2)=C1,-1.42,0.0,1,G1,382.5070000000001,2.4199,98.40350000000002,25.0,6.0,2.0,8.0,7.0,136.0,2.0,0.0,0.0,2.0,100.7,151.4997115086197,2.259766410331648,872.5230495000955,1,7742,training
-F-907,4-[4-[(tert-butylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide,"InChI=1S/C15H20N2O4S3/c1-15(2,3)17-9-11-4-6-12(7-5-11)23(18,19)13-8-14(22-10-13)24(16,20)21/h4-8,10,17H,9H2,1-3H3,(H2,16,20,21)",LZPRDWHLIGTSLN-UHFFFAOYSA-N,CC(C)(C)NCC1=CC=C(S(=O)(=O)C2=CSC(S(N)(=O)=O)=C2)C=C1,-1.98,0.0,1,G1,388.5360000000001,2.1164000000000005,94.17870000000003,24.0,6.0,2.0,9.0,5.0,132.0,2.0,0.0,0.0,2.0,106.32999999999998,146.2294983227779,2.253611610122824,921.8439392253608,1,7742,training
-F-908,4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide,"InChI=1S/C15H20N2O4S3/c1-2-3-8-17-10-12-4-6-13(7-5-12)23(18,19)14-9-15(22-11-14)24(16,20)21/h4-7,9,11,17H,2-3,8,10H2,1H3,(H2,16,20,21)",UEMMVUCCPSZNNU-UHFFFAOYSA-N,CCCCNCC1=CC=C(S(=O)(=O)C2=CSC(S(N)(=O)=O)=C2)C=C1,-1.68,0.0,1,G1,388.53600000000006,2.1180000000000003,94.20070000000004,24.0,6.0,2.0,9.0,8.0,132.0,2.0,0.0,0.0,2.0,106.32999999999998,146.2294983227779,2.162064561513596,885.0553126454902,1,7742,training
-F-909,4-[4-(morpholin-4-ylmethyl)benzoyl]thiophene-2-sulfonamide,"InChI=1S/C16H18N2O4S2/c17-24(20,21)15-9-14(11-23-15)16(19)13-3-1-12(2-4-13)10-18-5-7-22-8-6-18/h1-4,9,11H,5-8,10H2,(H2,17,20,21)",MYCKFSFRWHNCDM-UHFFFAOYSA-N,NS(=O)(=O)C1=CC(C(=O)C2=CC=C(CN3CCOCC3)C=C2)=CS1,-1.52,0.0,1,G1,366.46400000000006,1.4587000000000003,91.66270000000004,24.0,6.0,1.0,8.0,5.0,128.0,2.0,1.0,1.0,3.0,89.7,144.44824971800475,1.7019842532709983,822.017234018043,1,7742,training
-F-910,4-[3-[(propan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide,"InChI=1S/C14H18N2O4S3/c1-10(2)16-8-11-4-3-5-12(6-11)22(17,18)13-7-14(21-9-13)23(15,19)20/h3-7,9-10,16H,8H2,1-2H3,(H2,15,19,20)",YZGNQQGKNDGUQL-UHFFFAOYSA-N,CC(C)NCC1=CC=CC(S(=O)(=O)C2=CSC(S(N)(=O)=O)=C2)=C1,-1.56,0.0,1,G1,374.50900000000007,1.7263000000000002,89.56170000000003,23.0,6.0,2.0,9.0,6.0,126.0,2.0,0.0,0.0,2.0,106.32999999999998,139.86455620838134,2.3621300543913555,899.608527642815,1,7742,training
-F-911,4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide,"InChI=1S/C15H20N2O4S3/c1-3-11(2)17-9-12-5-4-6-13(7-12)23(18,19)14-8-15(22-10-14)24(16,20)21/h4-8,10-11,17H,3,9H2,1-2H3,(H2,16,20,21)",ZBMVGQKSAIYMRW-UHFFFAOYSA-N,CCC(C)NCC1=CC=CC(S(=O)(=O)C2=CSC(S(N)(=O)=O)=C2)=C1,-1.33,0.0,1,G1,388.5360000000001,2.1164,94.17870000000003,24.0,6.0,2.0,9.0,7.0,132.0,2.0,0.0,0.0,2.0,106.32999999999998,146.2294983227779,2.310179359519394,917.7007392560308,1,7742,training
-F-912,4-[3-(morpholin-4-ylmethyl)benzoyl]thiophene-2-sulfonamide,"InChI=1S/C16H18N2O4S2/c17-24(20,21)15-9-14(11-23-15)16(19)13-3-1-2-12(8-13)10-18-4-6-22-7-5-18/h1-3,8-9,11H,4-7,10H2,(H2,17,20,21)",OZVILYXCMAQHFM-UHFFFAOYSA-N,NS(=O)(=O)C1=CC(C(=O)C2=CC(CN3CCOCC3)=CC=C2)=CS1,-1.92,0.0,1,G1,366.46400000000006,1.4587000000000003,91.66270000000004,24.0,6.0,1.0,8.0,5.0,128.0,2.0,1.0,1.0,3.0,89.7,144.44824971800475,1.773588339295361,839.267234018043,1,7742,training
-F-918,"[2,5-dioxo-4,4-di(phenyl)imidazolidin-1-yl]methyl dihydrogen phosphate","InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)",XWLUWCNOOVRFPX-UHFFFAOYSA-N,OP(=O)(O)OCN1C(=O)NC(C2=CC=CC=C2)(C2=CC=CC=C2)C1=O,-0.43,0.0,1,G1,362.2780000000001,1.5488,87.03780000000003,25.0,4.0,3.0,9.0,5.0,130.0,2.0,1.0,1.0,3.0,116.17,142.8267980918912,2.064951203180156,796.7181496028363,1,7742,training
-F-928,[2-(2-hydroxyethyl-methylamino)-2-oxoethyl] benzoate,"InChI=1S/C12H15NO4/c1-13(7-8-14)11(15)9-17-12(16)10-5-3-2-4-6-10/h2-6,14H,7-9H2,1H3",WRKNTBMMMVTKKA-UHFFFAOYSA-N,CN(CCO)C(=O)COC(=O)C1=CC=CC=C1,-1.09,0.0,1,G1,237.255,0.2940999999999991,61.44730000000004,17.0,4.0,1.0,5.0,5.0,92.0,1.0,0.0,0.0,1.0,66.84,99.61171265787044,2.411328611781732,377.351835463388,1,7742,training
-F-935,"5-fluoro-1-[(4-methylphenyl)methyl]pyrimidine-2,4-dione","InChI=1S/C12H11FN2O2/c1-8-2-4-9(5-3-8)6-15-7-10(13)11(16)14-12(15)17/h2-5,7H,6H2,1H3,(H,14,16,17)",POACFNLCTNKXFD-UHFFFAOYSA-N,CC1=CC=C(CN2C=C(F)C(=O)NC2=O)C=C1,-2.92,0.0,1,G1,234.23,1.03242,61.561700000000016,17.0,3.0,1.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,54.86,96.35622860585632,2.363540419335311,640.790584174365,1,7742,training
-F-944,"1-[(2,4-dichlorophenyl)methyl]-5-fluoropyrimidine-2,4-dione","InChI=1S/C11H7Cl2FN2O2/c12-7-2-1-6(8(13)3-7)4-16-5-9(14)10(17)15-11(16)18/h1-3,5H,4H2,(H,15,17,18)",MHPNFFUAVWCYBQ-UHFFFAOYSA-N,O=C1NC(=O)N(CC2=C(Cl)C=C(Cl)C=C2)C=C1F,-3.94,0.0,1,G1,289.093,2.0308,66.8447,18.0,3.0,1.0,7.0,2.0,94.0,2.0,0.0,0.0,2.0,54.86,110.59781894522308,2.4305265044956035,708.9198925660191,1,7742,training
-F-952,2-[(2-aminoacetyl)amino]-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methylacetamide,"InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)",RCPMGOCZIHMTRD-UHFFFAOYSA-N,CN(C(=O)CNC(=O)CN)C1=C(C(=O)C2=C(Cl)C=CC=C2)C=C(Cl)C=C1,-2.33,0.0,1,G1,394.258,2.2620999999999998,101.8106,26.0,4.0,2.0,8.0,6.0,136.0,2.0,0.0,0.0,2.0,92.5,160.4188353166594,2.353305732763188,855.3250045266049,1,7742,training
-F-953,2-amino-2-(4-hydroxyphenyl)acetic acid,"InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)",LJCWONGJFPCTTL-UHFFFAOYSA-N,NC(C(=O)O)C1=CC=C(O)C=C1,-0.53,0.0,1,G1,167.164,0.4766,42.671000000000014,12.0,3.0,3.0,4.0,2.0,64.0,1.0,0.0,0.0,1.0,83.55000000000001,69.25116764973869,2.8925610901856844,280.85937643443293,1,7742,training
-F-957,"1,2-di(phenyl)ethane-1,2-dione",InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,WURBFLDFSFBTLW-UHFFFAOYSA-N,O=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1,-2.8,0.0,1,G1,210.232,2.752200000000001,61.54500000000003,16.0,2.0,0.0,2.0,3.0,78.0,2.0,0.0,0.0,2.0,34.14,93.54142575444176,2.278573274768037,451.2732551825604,1,7742,training
-F-958,2-acetamido-4-methylpentanoic acid,"InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)",WXNXCEHXYPACJF-UHFFFAOYSA-N,CC(=O)NC(CC(C)C)C(=O)O,-1.13,0.0,1,G1,173.21199999999996,0.6218000000000001,44.69550000000002,12.0,2.0,2.0,4.0,4.0,70.0,0.0,0.0,0.0,0.0,66.4,71.96098596449738,4.044711483745026,177.1417863019849,1,7742,training
-F-959,2-amino-3-(2-amino-3-hydroxy-3-oxopropyl)disulfanylpropanoic acid,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)",LEVWYRKDKASIDU-UHFFFAOYSA-N,NC(CSSCC(N)C(=O)O)C(=O)O,-3.31,0.145,2,G3,240.306,-0.8083999999999993,56.1384,14.0,6.0,4.0,8.0,7.0,82.0,0.0,0.0,0.0,0.0,126.64,88.80143683539772,3.46817939585112,192.00818512452065,1,7742,training
-F-960,1-(2-methoxyphenyl)-N-[1-(2-methoxyphenyl)propan-2-yl]propan-2-amine,"InChI=1S/C20H27NO2/c1-15(13-17-9-5-7-11-19(17)22-3)21-16(2)14-18-10-6-8-12-20(18)23-4/h5-12,15-16,21H,13-14H2,1-4H3",SKVZMKWCURTNKK-UHFFFAOYSA-N,COC1=C(CC(C)NC(C)CC2=C(OC)C=CC=C2)C=CC=C1,-2.0,0.0,1,G1,313.441,3.8556000000000026,95.45570000000006,23.0,3.0,1.0,3.0,8.0,124.0,2.0,0.0,0.0,2.0,30.49,139.1849868833557,1.928614586902295,558.5955981914075,1,7742,training
-F-968,4-chloro-N-(4-chlorophenyl)sulfonylbenzenesulfonamide,"InChI=1S/C12H9Cl2NO4S2/c13-9-1-5-11(6-2-9)20(16,17)15-21(18,19)12-7-3-10(14)4-8-12/h1-8,15H",ISLGMFCNZJGDTA-UHFFFAOYSA-N,O=S(=O)(NS(=O)(=O)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1,-2.48,0.0,1,G1,366.24700000000007,2.6606000000000005,80.41130000000001,21.0,4.0,1.0,9.0,4.0,112.0,2.0,0.0,0.0,2.0,80.31,132.16644374776254,2.3499183916965287,771.6353691177206,1,7742,training
-F-969,"4-amino-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide","InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",KJVQYDYPDFFJMP-UHFFFAOYSA-N,CC1=CSC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1,-2.91,0.5575140237399115,3,G4,269.351,1.83452,68.5139,17.0,5.0,2.0,7.0,3.0,90.0,2.0,0.0,0.0,2.0,85.08,103.36397946435146,2.2767262836744524,617.2554968564319,1,7742,training
-F-972,1-(3-methoxyphenyl)-~{N}-[1-(2-methoxyphenyl)propan-2-yl]propan-2-amine,"InChI=1S/C20H27NO2/c1-15(12-17-8-7-10-19(14-17)22-3)21-16(2)13-18-9-5-6-11-20(18)23-4/h5-11,14-16,21H,12-13H2,1-4H3",HSNNLWPVPBKGQW-UHFFFAOYSA-N,COC1=CC=CC(CC(C)NC(C)CC2=C(OC)C=CC=C2)=C1,-3.0,0.0,1,G1,313.441,3.8556000000000026,95.45570000000006,23.0,3.0,1.0,3.0,8.0,124.0,2.0,0.0,0.0,2.0,30.49,139.18498688335563,1.89828866340062,612.0955981914077,1,7742,training
-F-976,2-(ethylsulfanylcarbothioylamino)butanedioic acid,"InChI=1S/C7H11NO4S2/c1-2-14-7(13)8-4(6(11)12)3-5(9)10/h4H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)",KKUMBCQWVRPGMH-UHFFFAOYSA-N,CCSC(=S)NC(CC(=O)O)C(=O)O,-1.38,0.0,1,G1,237.302,0.5419,57.54230000000001,14.0,4.0,3.0,7.0,5.0,80.0,0.0,0.0,0.0,0.0,86.63000000000001,90.87216787486696,4.156857495504796,243.8442939431395,1,7742,training
-F-977,"2,5-dihydroxy-2-methyl-5-propan-2-ylhexanedioic acid","InChI=1S/C10H18O6/c1-6(2)10(16,8(13)14)5-4-9(3,15)7(11)12/h6,15-16H,4-5H2,1-3H3,(H,11,12)(H,13,14)",QNWYCJHWPFCTIO-UHFFFAOYSA-N,CC(C)C(O)(CCC(C)(O)C(=O)O)C(=O)O,-1.69,0.0,1,G1,234.248,0.0738999999999999,54.91720000000003,16.0,4.0,4.0,6.0,6.0,94.0,0.0,0.0,0.0,0.0,115.06000000000002,93.5237092662706,4.704210119631464,283.0338417641986,1,7742,training
-F-978,2-(1-hydroxy-1-oxopropan-2-yl)sulfanylcarbothioylsulfanylpropanoic acid,"InChI=1S/C7H10O4S3/c1-3(5(8)9)13-7(12)14-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)",WJSJKNCWBHCYME-UHFFFAOYSA-N,CC(SC(=S)SC(C)C(=O)O)C(=O)O,-1.41,0.0,1,G1,254.354,1.6838999999999995,61.975600000000014,14.0,5.0,2.0,7.0,4.0,80.0,0.0,0.0,0.0,0.0,74.6,95.44541571662414,3.987170961206639,229.31946229557656,1,7742,training
-F-979,4-(Carboxysulfanyl)-3-phenylbutanoic acid,"InChI=1S/C11H12O4S/c12-10(13)6-9(7-16-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)",FQHVIHWJMQMKMB-UHFFFAOYSA-N,O=C(O)CC(CSC(=O)O)C1=CC=CC=C1,-1.24,0.0,1,G1,240.28000000000003,2.656100000000001,61.918600000000026,16.0,3.0,2.0,5.0,5.0,86.0,1.0,0.0,0.0,1.0,74.6,97.29073542132484,2.7073858647999223,363.5071288922052,1,7742,training
-F-980,2-(2-methyl-5-nitroimidazol-1-yl)ethanol,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",VAOCPAMSLUNLGC-UHFFFAOYSA-N,CC1=NC=C(N1CCO)[N+](=O)[O-],-1.21,0.0305240376588681,4,G5,171.15599999999998,0.0920199999999998,40.704200000000014,12.0,5.0,1.0,6.0,3.0,66.0,1.0,0.0,0.0,1.0,81.19,68.61221882593873,3.032858934158134,294.2284590462867,1,7742,training
-F-981,"6-chloro-N'-ethyl-N-propan-2-yl-1,3,5-triazine-2,4-diamine","InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,CCNC1=NC(Cl)=NC(NC(C)C)=N1,-3.76,0.1427217597683961,5,G5,215.688,1.7770999999999997,57.75940000000002,14.0,5.0,2.0,6.0,4.0,78.0,1.0,0.0,0.0,1.0,62.73,88.3180482284173,2.831956367804246,301.78315486014867,1,7742,training
-F-982,Benzil dioxime,"InChI=1S/C14H12N2O2/c17-15-13(11-7-3-1-4-8-11)14(16-18)12-9-5-2-6-10-12/h1-10,17-18H",JJZONEUCDUQVGR-UHFFFAOYSA-N,ON=C(C1=CC=CC=C1)C(=NO)C1=CC=CC=C1,-5.9,0.0,1,G1,240.262,2.743400000000001,69.53100000000003,18.0,4.0,2.0,4.0,3.0,90.0,2.0,0.0,0.0,2.0,65.18,104.50557102942244,2.4549168037639224,509.3625673655634,1,7742,training
-F-985,7-(3-aminoazetidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid,"InChI=1S/C16H16FN3O3/c17-12-3-10-13(4-14(12)19-5-8(18)6-19)20(9-1-2-9)7-11(15(10)21)16(22)23/h3-4,7-9H,1-2,5-6,18H2,(H,22,23)",CTJMNBROBOZHAP-UHFFFAOYSA-N,NC1CN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2CC2)C1,-5.32,0.0,1,G1,317.32000000000005,1.3209999999999995,83.58470000000003,23.0,5.0,2.0,7.0,3.0,120.0,2.0,2.0,2.0,4.0,88.56,130.46815733491766,1.9645465736520995,882.2499501701311,1,7742,training
-F-986,1-cyclopropyl-6-fluoro-7-(3-methylaminoazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid,"InChI=1S/C17H18FN3O3/c1-19-9-6-20(7-9)15-5-14-11(4-13(15)18)16(22)12(17(23)24)8-21(14)10-2-3-10/h4-5,8-10,19H,2-3,6-7H2,1H3,(H,23,24)",XDLPWPNVUPKKSN-UHFFFAOYSA-N,CNC1CN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2CC2)C1,-5.41,0.0,1,G1,331.3470000000001,1.5816999999999997,88.45700000000002,24.0,5.0,2.0,7.0,4.0,126.0,2.0,2.0,2.0,4.0,74.57,137.0430709359096,1.8955391711345335,898.0694016866089,1,7742,training
-F-987,7-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid,"InChI=1S/C17H18FN3O3/c1-17(19)7-20(8-17)14-5-13-10(4-12(14)18)15(22)11(16(23)24)6-21(13)9-2-3-9/h4-6,9H,2-3,7-8,19H2,1H3,(H,23,24)",UAYYWDWWESZIPA-UHFFFAOYSA-N,CC1(N)CN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2CC2)C1,-5.62,0.0,1,G1,331.3470000000001,1.7110999999999998,88.20170000000002,24.0,5.0,2.0,7.0,3.0,126.0,2.0,2.0,2.0,4.0,88.56,136.8330994493143,1.9279943214753128,922.8031789984487,1,7742,training
-F-988,7-(3-amino-3-methylazetidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid,"InChI=1S/C17H17ClFN3O3/c1-17(20)6-21(7-17)14-11(19)4-9-13(12(14)18)22(8-2-3-8)5-10(15(9)23)16(24)25/h4-5,8H,2-3,6-7,20H2,1H3,(H,24,25)",DUNZFXZSFJLIKR-UHFFFAOYSA-N,CC1(N)CN(C2=C(Cl)C3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2CC2)C1,-5.33,0.0,1,G1,365.7920000000001,2.3645000000000005,93.21170000000002,25.0,5.0,2.0,8.0,3.0,132.0,2.0,2.0,2.0,4.0,88.56,147.13636567619596,2.001397573121141,973.4875088520494,1,7742,training
-F-989,"5-amino-7-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid","InChI=1S/C17H18F2N4O3/c1-17(21)5-22(6-17)14-10(18)12(20)9-13(11(14)19)23(7-2-3-7)4-8(15(9)24)16(25)26/h4,7H,2-3,5-6,20-21H2,1H3,(H,25,26)",WXMYDHQMJVPNTD-UHFFFAOYSA-N,CC1(N)CN(C2=C(F)C3=C(C(=O)C(C(=O)O)=CN3C3CC3)C(N)=C2F)C1,-4.38,0.0,1,G1,364.35200000000015,1.4324,92.57210000000003,26.0,6.0,3.0,9.0,3.0,138.0,2.0,2.0,2.0,4.0,114.58,146.33852554925323,2.067858121955095,1019.31066175418,1,7742,training
-F-991,"7-(3-aminoazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid","InChI=1S/C16H15F2N3O3/c17-11-3-9-13(12(18)14(11)20-4-7(19)5-20)21(8-1-2-8)6-10(15(9)22)16(23)24/h3,6-8H,1-2,4-5,19H2,(H,23,24)",IKZBNCORGKYEDZ-UHFFFAOYSA-N,NC1CN(C2=C(F)C3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2CC2)C1,-5.27,0.0,1,G1,335.3100000000001,1.4601,83.54270000000002,24.0,5.0,2.0,8.0,3.0,126.0,2.0,2.0,2.0,4.0,88.56,134.63369273784392,2.037331460979619,930.5351597975412,1,7742,training
-F-993,"7-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid","InChI=1S/C17H17F2N3O3/c1-17(20)6-21(7-17)14-11(18)4-9-13(12(14)19)22(8-2-3-8)5-10(15(9)23)16(24)25/h4-5,8H,2-3,6-7,20H2,1H3,(H,24,25)",FEMZVDSBIXDODB-UHFFFAOYSA-N,CC1(N)CN(C2=C(F)C3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2CC2)C1,-5.64,0.0,1,G1,349.3370000000001,1.8502,88.15970000000002,25.0,5.0,2.0,8.0,3.0,132.0,2.0,2.0,2.0,4.0,88.56,140.9986348522405,2.001397573121141,971.4875088520494,1,7742,training
-F-994,"1-cyclopropyl-6,8-difluoro-7-(3-methylaminoazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid","InChI=1S/C17H17F2N3O3/c1-20-8-5-21(6-8)15-12(18)4-10-14(13(15)19)22(9-2-3-9)7-11(16(10)23)17(24)25/h4,7-9,20H,2-3,5-6H2,1H3,(H,24,25)",QSNYNWOQOIJCFV-UHFFFAOYSA-N,CNC1CN(C2=C(F)C3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2CC2)C1,-5.31,0.0,1,G1,349.3370000000001,1.7208,88.41500000000002,25.0,5.0,2.0,8.0,4.0,132.0,2.0,2.0,2.0,4.0,74.57,141.20860633883584,1.9688466703673235,946.5292194514634,1,7742,training
-F-995,"5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid","InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)",KYGZCKSPAKDVKC-UHFFFAOYSA-N,CCN1C=C(C(=O)O)C(=O)C2=C1C=C1OCOC1=C2,-4.38,0.2659500000000001,2,G3,261.23299999999995,1.4483,66.96430000000002,19.0,5.0,1.0,6.0,2.0,98.0,2.0,0.0,1.0,3.0,77.76,107.34099283412854,2.4291003376651457,746.7624788594738,1,7742,training
-F-996,propan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate,"InChI=1S/C17H20O3/c1-11(2)20-17(18)12(3)13-5-6-15-10-16(19-4)8-7-14(15)9-13/h5-12H,1-4H3",KABDXMXJNHRMMO-UHFFFAOYSA-N,COC1=CC=C2C=C(C(C)C(=O)OC(C)C)C=CC2=C1,-5.48,0.0,1,G1,272.344,3.903500000000003,80.14300000000004,20.0,3.0,0.0,3.0,4.0,106.0,2.0,0.0,0.0,2.0,35.53,119.05627501106596,2.292195189286471,616.6612679803243,1,7742,training
-F-998,"ethyl 5-(benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate","InChI=1S/C17H17NO3/c1-2-21-17(20)13-10-11-18-14(13)8-9-15(18)16(19)12-6-4-3-5-7-12/h3-9,13H,2,10-11H2,1H3",ZXHMVDVCMQIUCB-UHFFFAOYSA-N,CCOC(=O)C1CCN2C(C(=O)C3=CC=CC=C3)=CC=C12,-4.2,0.0,1,G1,283.327,2.7695000000000016,78.29750000000004,21.0,4.0,0.0,4.0,4.0,108.0,2.0,0.0,1.0,3.0,48.3,122.89298231001209,1.8989274763280992,672.5985969920165,1,7742,training
-F-999,"6-methoxy-3,3,12-trimethylchromeno[5,6-b][1,8]naphthyridin-7-one","InChI=1S/C19H18N2O3/c1-19(2)8-7-11-13(24-19)10-14(23-4)15-16(11)21(3)18-12(17(15)22)6-5-9-20-18/h5-10H,1-4H3",ZATMUICSCHNCFK-UHFFFAOYSA-N,COC1=CC2=C(C=CC(C)(C)O2)C2=C1C(=O)C1=C(N=CC=C1)N2C,-3.96,0.0,1,G1,322.364,3.2795000000000014,94.78300000000004,24.0,5.0,0.0,5.0,1.0,122.0,3.0,0.0,1.0,4.0,53.35,138.691772805576,2.26222236384949,1077.585146741672,1,7742,training
-F-1002,6-O-(Octylcarbamoyl)hexopyranose,"InChI=1S/C15H29NO7/c1-2-3-4-5-6-7-8-16-15(21)22-9-10-11(17)12(18)13(19)14(20)23-10/h10-14,17-20H,2-9H2,1H3,(H,16,21)",YJWKUPNGVMEPLO-UHFFFAOYSA-N,CCCCCCCCNC(=O)OCC1OC(O)C(O)C(O)C1O,-2.35,0.0,1,G1,335.397,-0.1270000000000002,81.62690000000003,23.0,7.0,5.0,8.0,9.0,136.0,0.0,1.0,1.0,1.0,128.48000000000002,135.95801922730246,2.131426499285343,341.78708160078025,1,7742,training
-F-1003,"(3,4,5,6-tetrahydroxyoxan-2-yl)methyl-n-nonylcarbamate","InChI=1S/C16H31NO7/c1-2-3-4-5-6-7-8-9-17-16(22)23-10-11-12(18)13(19)14(20)15(21)24-11/h11-15,18-21H,2-10H2,1H3,(H,17,22)",IISXZSRCIXGFGN-UHFFFAOYSA-N,CCCCCCCCCNC(=O)OCC1OC(O)C(O)C(O)C1O,-2.96,0.0,1,G1,349.42400000000004,0.2630999999999993,86.24390000000004,24.0,7.0,5.0,8.0,10.0,142.0,0.0,1.0,1.0,1.0,128.48000000000002,142.32296134169906,2.0895668285612423,355.3176274405624,1,7742,training
-F-1004,6-O-(Decylcarbamoyl)hexopyranose,"InChI=1S/C17H33NO7/c1-2-3-4-5-6-7-8-9-10-18-17(23)24-11-12-13(19)14(20)15(21)16(22)25-12/h12-16,19-22H,2-11H2,1H3,(H,18,23)",WPJAMBGJTQMVNM-UHFFFAOYSA-N,CCCCCCCCCCNC(=O)OCC1OC(O)C(O)C(O)C1O,-3.56,0.0,1,G1,363.451,0.6531999999999996,90.86090000000004,25.0,7.0,5.0,8.0,11.0,148.0,0.0,1.0,1.0,1.0,128.48000000000002,148.68790345609568,2.0514169645913114,368.90552519373233,1,7742,training
-F-1010,"3,3-diethyl-1-(hydroxymethyl)piperidine-2,6-dione","InChI=1S/C10H17NO3/c1-3-10(4-2)6-5-8(13)11(7-12)9(10)14/h12H,3-7H2,1-2H3",VTHAGPOYEBHLQJ-UHFFFAOYSA-N,CCC1(CC)CCC(=O)N(CO)C1=O,-3.96,0.0,1,G1,199.25,0.8916,51.18780000000003,14.0,3.0,1.0,4.0,3.0,80.0,0.0,1.0,1.0,1.0,57.61000000000001,83.89501052635674,2.925753651935004,245.75166580110624,1,7742,training
-F-1011,"5,5-diethyl-1-(hydroxymethyl)-1,3-diazinane-2,4,6-trione","InChI=1S/C9H14N2O4/c1-3-9(4-2)6(13)10-8(15)11(5-12)7(9)14/h12H,3-5H2,1-2H3,(H,10,13,15)",BKEFNWSKNHGAMA-UHFFFAOYSA-N,CCC1(CC)C(=O)NC(=O)N(CO)C1=O,-3.93,0.0,1,G1,214.221,-0.1789999999999999,50.48550000000002,15.0,4.0,2.0,6.0,3.0,84.0,0.0,1.0,1.0,1.0,86.71000000000001,87.24145269561193,3.122517342317562,309.2342051651333,1,7742,training
-F-1012,"2-[2-(2-aminopurin-9-yl)ethyl]propane-1,3-diol","InChI=1S/C10H15N5O2/c11-10-12-3-8-9(14-10)15(6-13-8)2-1-7(4-16)5-17/h3,6-7,16-17H,1-2,4-5H2,(H2,11,12,14)",WJOWACPJSFGNRM-UHFFFAOYSA-N,NC1=NC2=C(C=N1)N=CN2CCC(CO)CO,-0.3,0.0,1,G1,237.26299999999995,-0.6006000000000002,62.01400000000002,17.0,7.0,3.0,7.0,5.0,92.0,2.0,0.0,0.0,2.0,110.08,97.94421227506912,2.15511014948993,494.4019561609716,1,7742,training
-F-1015,N-naphthalen-2-yl-2-sulfanylacetamide,"InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)",SGMHGVVTMOGJMX-UHFFFAOYSA-N,O=C(CS)NC1=CC=C2C=CC=CC2=C1,-3.34,0.0,1,G1,217.293,2.708100000000001,66.43070000000003,15.0,2.0,2.0,3.0,2.0,76.0,2.0,0.0,0.0,2.0,29.1,93.70940282707892,2.3428308374003253,495.7010308012036,1,7742,training
-F-1017,"5,5-di(ethenyl)-1,3-diazinane-2,4,6-trione","InChI=1S/C8H8N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H,1-2H2,(H2,9,10,11,12,13)",HHIKNUPAMVGRFX-UHFFFAOYSA-N,C=CC1(C=C)C(=O)NC(=O)NC1=O,-2.06,0.0,1,G1,180.163,-0.2892,44.5084,13.0,3.0,2.0,5.0,2.0,68.0,0.0,1.0,1.0,1.0,75.27000000000001,74.49309927805545,3.1500737167308075,289.35082883367073,1,7742,training
-F-1019,"5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione","InChI=1S/C9H12N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h4-5H,1H2,2-3H3,(H2,10,11,12,13,14)",LUYJWKADMMYBRD-UHFFFAOYSA-N,C=CC1(C(C)C)C(=O)NC(=O)NC1=O,-1.71,0.0,1,G1,196.206,0.1807999999999999,49.149400000000014,14.0,3.0,2.0,5.0,2.0,76.0,0.0,1.0,1.0,1.0,75.27000000000001,81.54764442463632,3.1707977044488684,300.01875639366216,1,7742,training
-F-1020,"5-ethenyl-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione","InChI=1S/C10H14N2O3/c1-4-10(5-6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)",QCIGGTDJLCAYJE-UHFFFAOYSA-N,C=CC1(CC(C)C)C(=O)NC(=O)NC1=O,-2.12,0.0,1,G1,210.233,0.5709000000000001,53.76640000000002,15.0,3.0,2.0,5.0,3.0,82.0,0.0,1.0,1.0,1.0,75.27000000000001,87.91258653903294,3.04937213599778,313.5592023607486,1,7742,training
-F-1023,"[2,5-dioxo-4,4-di(phenyl)imidazolidin-1-yl]methyl butanoate","InChI=1S/C20H20N2O4/c1-2-9-17(23)26-14-22-18(24)20(21-19(22)25,15-10-5-3-6-11-15)16-12-7-4-8-13-16/h3-8,10-13H,2,9,14H2,1H3,(H,21,25)",UPQWMVAELITTGQ-UHFFFAOYSA-N,CCCC(=O)OCN1C(=O)NC(C2=CC=CC=C2)(C2=CC=CC=C2)C1=O,-4.68,0.1950000000000002,2,G3,352.3900000000001,2.782800000000001,94.90870000000004,26.0,4.0,1.0,6.0,6.0,134.0,2.0,1.0,1.0,3.0,75.71000000000001,151.31001047065425,1.972696317413568,765.575598585974,1,7742,training
-F-1026,4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)",WREGKURFCTUGRC-UHFFFAOYSA-N,NC1=NC(=O)N(C2CCC(CO)O2)C=C1,-0.43,0.0,1,G1,211.221,-0.5046000000000006,53.13920000000002,15.0,6.0,2.0,6.0,2.0,82.0,1.0,1.0,1.0,2.0,90.37,86.30874176519849,2.204299752254942,403.8341971708258,1,7742,training
-F-1028,Methyl N-(dichloroacetyl)threoninate,"InChI=1S/C7H11Cl2NO4/c1-3(11)4(7(13)14-2)10-6(12)5(8)9/h3-5,11H,1-2H3,(H,10,12)",VYWGNEZPNSBOSA-UHFFFAOYSA-N,COC(=O)C(NC(=O)C(Cl)Cl)C(C)O,-0.62,0.0,1,G1,244.074,-0.1712999999999999,51.121500000000026,14.0,4.0,2.0,7.0,4.0,82.0,0.0,0.0,0.0,0.0,75.63,91.316121533371,4.384119235162838,219.73533443302583,1,7742,training
-F-1029,"2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid","InChI=1S/C5H7Cl2NO4/c6-3(7)4(10)8-2(1-9)5(11)12/h2-3,9H,1H2,(H,8,10)(H,11,12)",POBGWTZPKSVJFM-UHFFFAOYSA-N,O=C(NC(CO)C(=O)O)C(Cl)Cl,-0.03,0.0,1,G1,216.02,-0.6481999999999994,42.14630000000001,12.0,3.0,3.0,7.0,4.0,70.0,0.0,0.0,0.0,0.0,86.63000000000001,78.26692582726692,4.031533536861353,184.2870333297116,1,7742,training
-F-1053,ethyl 2-(6-methoxynaphthalen-2-yl)propanoate,"InChI=1S/C16H18O3/c1-4-19-16(17)11(2)12-5-6-14-10-15(18-3)8-7-13(14)9-12/h5-11H,4H2,1-3H3",URNAYRDBUUZOIU-UHFFFAOYSA-N,CCOC(=O)C(C)C1=CC2=CC=C(OC)C=C2C=C1,-5.24,0.0449999999999999,2,G3,258.31699999999995,3.5150000000000023,75.54800000000004,19.0,3.0,0.0,3.0,4.0,100.0,2.0,0.0,0.0,2.0,35.53,112.69133289666937,2.334285128814113,589.5637814598563,1,7742,training