solubility_data_ok.csv

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,bin,is_sol
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,Medium,False
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,Low,False
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,High,True
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,High,True
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,High,True
A-29,1-methyl-4-(propan-2-ylidene)cyclohex-1-ene,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3",MOYAFQVGZZPNRA-UHFFFAOYSA-N,CC(C)=C1CCC(=CC1)C,-4.2873429345,0.1312305914581116,3,G5,136.238,3.453000000000002,45.98200000000003,10.0,0.0,0.0,0.0,0.0,56.0,0.0,0.0,1.0,1.0,0.0,63.63869283950127,2.668730432311545,178.21499122004107,Medium,False
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,Low,False
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,Low,False
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
A-75,"1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one - 2-aminoethanol (1:1)","InChI=1S/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2",BTSZTGGZJQFALU-UHFFFAOYSA-N,CC(CC1=CC(=CC(=O)N1O)C)CC(C)(C)C.NCCO,-3.9054642035,0.4957119165154642,5,G5,298.427,1.94622,85.70370000000004,21.0,5.0,3.0,5.0,4.0,122.0,1.0,0.0,0.0,1.0,88.48,126.9251357998572,8.852940067272714e-07,473.3909247801034,Medium,False
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,Low,False
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,Medium,False
A-114,Prednisolone,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",OIGNJSKKLXVSLS-VWUMJDOOSA-N,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,-3.1784471289,0.0150465189500001,2,G3,360.4500000000002,1.5576,95.04840000000004,26.0,5.0,3.0,5.0,2.0,142.0,0.0,3.0,4.0,4.0,94.83,153.34130809395185,1.7472814479871792,723.9130815015496,High,True
A-118,"5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole","InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",FIPWRIJSWJWJAI-UHFFFAOYSA-N,CCCCOCCOCCOCc1cc2OCOc2cc1CCC,-4.1510889183,0.1290920829223444,3,G5,338.44400000000013,3.7177000000000016,92.76200000000009,24.0,5.0,0.0,5.0,13.0,136.0,1.0,0.0,1.0,2.0,46.150000000000006,144.73754560065805,1.632174210208813,475.07010591802384,Medium,False
A-135,"(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1",GRWFGVWFFZKLTI-IUCAKERBSA-N,CC1=CC[C@H]2C[C@@H]1C2(C)C,-4.7725704235,0.0731443998950961,3,G5,136.238,2.9987000000000013,43.75200000000002,10.0,0.0,0.0,0.0,0.0,56.0,0.0,1.0,3.0,3.0,0.0,63.322464718156304,2.296626579720339,186.21499122004107,Low,False
A-139,trimethyl[(trimethylsilyl)oxy]silane,"InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3",UQEAIHBTYFGYIE-UHFFFAOYSA-N,C[Si](C)(C)O[Si](C)(C)C,-4.909505216,0.1662473920000002,2,G3,162.38099999999997,2.6728000000000005,47.77700000000003,9.0,1.0,0.0,3.0,2.0,56.0,0.0,0.0,0.0,0.0,9.23,60.68613837789019,3.746417931251032,76.2114326716684,Low,False
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,Medium,False
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,Medium,False
A-183,"dihydro-3-(tetrapropenyl)furan-2,5-dione","InChI=1S/C16H26O3/c1-10(2)6-11(3)7-12(4)8-13(5)14-9-15(17)19-16(14)18/h8,10-12,14H,6-7,9H2,1-5H3/b13-8+",WBRBLKRDTHYRRV-MDWZMJQESA-N,CC(C)CC(C)CC(C)\C=C(/C)C1CC(=O)OC1=O,-4.4255032449,0.1505149977999997,2,G3,266.381,3.730800000000003,75.36300000000004,19.0,3.0,0.0,3.0,6.0,108.0,0.0,1.0,1.0,1.0,43.370000000000005,115.95453798765962,2.5334057052447885,368.1903353571112,Medium,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-267,"sodium 2-{2,5-dichloro-4-[(E)-2-(2-methyl-1H-indol-3-yl)diazen-1-yl]benzenesulfonamido}ethane-1-sulfonate","InChI=1S/C17H16Cl2N4O5S2.Na/c1-10-17(11-4-2-3-5-14(11)21-10)23-22-15-8-13(19)16(9-12(15)18)30(27,28)20-6-7-29(24,25)26;/h2-5,8-9,20,22H,6-7H2,1H3,(H,24,25,26);/q;+1/p-1/b23-17+;",IQWBFKOZXPTGNT-YFZNFVDXSA-M,[Na+].CC\1=Nc2ccccc2C1=N/Nc3cc(Cl)c(cc3Cl)[S](=O)(=O)NCC[S]([O-])(=O)=O,-3.7561795168,0.0928182884499999,2,G3,513.3600000000002,-0.2568999999999997,115.58540000000002,31.0,8.0,2.0,14.0,7.0,160.0,2.0,0.0,1.0,3.0,140.12,211.57722608211716,3.413328344718734e-06,1281.422245029319,Medium,False
A-277,dipotassium; oxygen(-2) anion; titanium(+4) cation,InChI=1S/2K.3O.Ti/q2*+1;3*-2;+4,KEWYKJOOCFOYTD-UHFFFAOYSA-N,[O--].[O--].[O--].[K+].[K+].[Ti+4],-5.5836431263,0.3166601883671506,3,G5,174.06,-6.3509,2.0595,6.0,0.0,0.0,6.0,0.0,24.0,0.0,0.0,0.0,0.0,85.5,136.662001050394,-0.0,8.754887502163466,Low,False
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,High,True
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,High,True
A-307,"cobalt(3+) ion 9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium bis(3-methyl-4-[(E)-2-(2-oxido-5-{[3-(propan-2-yloxy)propyl]sulfamoyl}phenyl)diazen-1-yl]-1-phenyl-1H-pyrazol-5-olate)","InChI=1S/C28H30N2O3.2C22H27N5O5S.Co/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;2*1-15(2)32-13-7-12-23-33(30,31)18-10-11-20(28)19(14-18)24-25-21-16(3)26-27(22(21)29)17-8-5-4-6-9-17;/h9-18H,5-8H2,1-4H3;2*4-6,8-11,14-15,23,28-29H,7,12-13H2,1-3H3;/q;;;+3/p-3",WUVJFYRTCZOXAH-UHFFFAOYSA-K,[Co+3].CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccccc4C(O)=O)N(CC)CC.CC(C)OCCCN[S](=O)(=O)c5ccc([O-])c(c5)N=Nc6c(C)nn(c6[O-])c7ccccc7.CC(C)OCCCN[S](=O)(=O)c8ccc([O-])c(c8)N=Nc9c(C)nn(c9[O-])c%10ccccc%10,-3.2357622441000005,0.0258059252000002,2,G3,1445.578,12.595639999999984,375.0533000000013,100.0,21.0,3.0,28.0,28.0,528.0,10.0,0.0,0.0,10.0,343.2,592.3333202844581,2.096268605594414e-07,4439.27982799228,High,True
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,High,True
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,High,True
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,High,True
A-324,"1-chloro-1,2,2-trifluoroethene",InChI=1S/C2ClF3/c3-1(4)2(5)6,UUAGAQFQZIEFAH-UHFFFAOYSA-N,FC(F)=C(F)Cl,-2.1609542979,0.3739782325,2,G3,116.469,2.2603,16.203000000000003,6.0,0.0,0.0,4.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0,37.21446254570228,3.675948764555208,58.862383112184006,High,True
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,High,True
A-331,(5Z)-5-ethylidenebicyclo[2.2.1]hept-2-ene,"InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3/b8-2+",OJOWICOBYCXEKR-KRXBUXKQSA-N,C\C=C1/CC2CC1C=C2,-3.1767964148,0.4768517925999997,2,G3,120.19499999999996,2.5287000000000006,39.111,9.0,0.0,0.0,0.0,0.0,48.0,0.0,1.0,2.0,2.0,0.0,56.26791957157544,2.289029629311208,174.47733175670794,High,True
A-343,cadmium,InChI=1S/Cd/q+2,WLZRMCYVCSSEQC-UHFFFAOYSA-N,[Cd++],-4.1112934221,0.2888957083000001,2,G3,112.412,-0.0025,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.651029333465317,0.0,0.0,Medium,False
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,High,True
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,High,True
A-371,isothiocyanatomethane,InChI=1S/C2H3NS/c1-3-2-4/h1H3,LGDSHSYDSCRFAB-UHFFFAOYSA-N,CN=C=S,-0.9832225904,0.0146183356737255,3,G5,73.12,0.7190000000000001,20.95,4.0,2.0,0.0,2.0,0.0,22.0,0.0,0.0,0.0,0.0,12.36,30.358295875291155,3.1086122966741363,44.0,High,True
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,High,True
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,High,True
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,High,True
A-384,(methylsulfanyl)methane,InChI=1S/C2H6S/c1-3-2/h1-2H3,QMMFVYPAHWMCMS-UHFFFAOYSA-N,CSC,-0.9312189022,0.2255654514204815,4,G5,62.137,0.9792,19.439,3.0,1.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,25.2273031675914,1.6329931618554523,2.754887502163468,High,True
A-388,2-chloro-6-(trichloromethyl)pyridine,"InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H",DCUJJWWUNKIJPH-UHFFFAOYSA-N,Clc1cccc(n1)C(Cl)(Cl)Cl,-3.506108364,0.1516645309174124,3,G5,230.909,3.5617,48.484000000000016,11.0,1.0,0.0,5.0,0.0,60.0,1.0,0.0,0.0,1.0,12.89,84.22905812236678,3.059901692217984,255.0043502283665,High,True
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,High,True
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,High,True
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,High,True
A-407,"disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxoxanthen-9-yl)benzoate","InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2",IINNWAYUJNWZRM-UHFFFAOYSA-L,[Na+].[Na+].[O-]C(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c([O-])c(I)cc24)I,-1.0993150407,0.0545722346999999,2,G3,879.8590000000002,-1.571699999999999,139.1864999999999,31.0,5.0,0.0,11.0,2.0,146.0,2.0,0.0,2.0,4.0,93.4,275.16170331597954,1.7066658961336926e-06,1370.3932417950364,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,Low,False
A-554,(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1",XMGQYMWWDOXHJM-JTQLQIEISA-N,CC(=C)[C@@H]1CCC(=CC1)C,-4.346837785,0.1742664177978777,3,G5,136.238,3.308900000000002,45.91200000000003,10.0,0.0,0.0,0.0,1.0,56.0,0.0,0.0,1.0,1.0,0.0,63.63869283950127,2.495412226862891,162.8771237954945,Medium,False
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,Medium,False
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
A-619,carbon monoxide; iron,InChI=1S/5CO.Fe/c5*1-2;,FYOFOKCECDGJBF-UHFFFAOYSA-N,[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+],-3.2920233513,0.17827366175,2,G3,195.89499999999995,-0.19005,19.6475,11.0,0.0,0.0,6.0,0.0,58.0,0.0,0.0,0.0,0.0,99.5,74.22020094962801,-6.944444441872428e-09,73.43782579026443,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,Low,False
A-705,"(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1",NFLGAXVYCFJBMK-BDAKNGLRSA-N,CC(C)[C@@H]1CC[C@@H](C)CC1=O,-2.4918772305,0.1050592404236474,3,G5,154.253,2.6477000000000013,46.35000000000002,11.0,1.0,0.0,1.0,1.0,64.0,0.0,1.0,1.0,1.0,17.07,69.17942100391355,2.50769391643314,148.9517669080599,High,True
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,High,True
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,High,True
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,High,True
A-719,ammonia,InChI=1S/H3N/h1H3,QGZKDVFQNNGYKY-UHFFFAOYSA-N,N,1.4518068893,0.029165463768454,4,G5,17.031,0.1619999999999999,5.0221,1.0,1.0,1.0,1.0,0.0,8.0,0.0,0.0,0.0,0.0,35.0,7.50422812385033,0.0,0.0,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-791,"androsta-1,4-diene-3,17-dione","InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3",LUJVUUWNAPIQQI-UHFFFAOYSA-N,CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2=O,-2.8204596094,0.0152298046999999,2,G3,284.39900000000006,3.863400000000003,81.62300000000003,21.0,2.0,0.0,2.0,0.0,112.0,0.0,3.0,4.0,4.0,34.14,126.2287226085706,1.7204141031770943,584.3737738095996,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-819,"(2-phenylbutan-2-yl)benzene; (2-phenylethyl)benzene; 1,2,4,5-tetraethylbenzene; 1-methyl-2-phenylbenzene; 1-methylnaphthalene; benzene; cyclohexylbenzene; ethenylbenzene; ethylbenzene; phenylbenzene; toluene","InChI=1S/C16H18.C14H14.C14H22.C13H12.C12H16.C12H10.C11H10.C8H10.C8H8.C7H8.C6H6/c1-3-16(2,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-5-11-9-13(7-3)14(8-4)10-12(11)6-2;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1/h4-13H,3H2,1-2H3;1-10H,11-12H2;9-10H,5-8H2,1-4H3;2-10H,1H3;1,3-4,7-8,12H,2,5-6,9-10H2;1-10H;2-8H,1H3;3-7H,2H2,1H3;2-7H,1H2;2-6H,1H3;1-6H",ILFKMCMFANUWPS-UHFFFAOYSA-N,CCc1ccccc1.CCc2cc(CC)c(CC)cc2CC.CCC(C)(c3ccccc3)c4ccccc4.Cc5ccccc5.Cc6ccccc6c7ccccc7.Cc8cccc9ccccc89.C=Cc%10ccccc%10.C%11CCC(CC%11)c%12ccccc%12.C(Cc%13ccccc%13)c%14ccccc%14.c%15ccccc%15.c%16ccc(cc%16)c%17ccccc%17,-4.5881768419,0.10742192405,2,G3,1588.4030000000002,33.96896000000007,533.2950000000026,121.0,0.0,0.0,0.0,15.0,618.0,16.0,1.0,1.0,17.0,0.0,731.128700974417,1.8500023126372757e-07,4995.820440212791,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
A-868,"2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal","InChI=1S/C14H24O/c1-11-7-5-9-14(3,4)13(11)12(2)8-6-10-15/h7,10,12-13H,5-6,8-9H2,1-4H3",ACVNYUMGXUDACR-UHFFFAOYSA-N,CC(CCC=O)C1C(=CCCC1(C)C)C,-4.6532020914,0.4437148703500004,2,G3,208.34499999999997,3.9841000000000033,64.72400000000005,15.0,1.0,0.0,1.0,4.0,86.0,0.0,0.0,1.0,1.0,17.07,93.94958642931572,2.740845336614066,250.06431514214864,Low,False
A-870,"2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane","InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3",CRPUJAZIXJMDBK-UHFFFAOYSA-N,CC1(C)C2CCC(C2)C1=C,-4.4715404278,0.01975427065,2,G3,136.238,2.9987000000000013,43.75200000000002,10.0,0.0,0.0,0.0,0.0,56.0,0.0,2.0,2.0,2.0,0.0,63.322464718156304,2.3367677527130697,176.47733175670794,Medium,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,Medium,False
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,Medium,False
A-960,methoxymethane,InChI=1S/C2H6O/c1-3-2/h1-2H3,LCGLNKUTAGEVQW-UHFFFAOYSA-N,COC,0.8843659201,0.44440493135,2,G3,46.069,0.2626,12.933000000000002,3.0,1.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,9.23,20.21773837173304,1.6329931618554523,2.754887502163468,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,Medium,False
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,Medium,False
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,Medium,False
A-1011,"2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetonitrile",InChI=1S/C10H12N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h5-10H2,FDWRKVKXYZRYOD-UHFFFAOYSA-N,N#CCN(CCN(CC#N)CC#N)CC#N,-2.8204043469,0.0158370844999997,2,G3,216.248,-0.31528,55.33200000000003,16.0,6.0,0.0,6.0,7.0,82.0,0.0,0.0,0.0,0.0,101.64,95.11371612368062,4.065699413638532,281.4664441333382,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
A-1062,thiophene,InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H,YTPLMLYBLZKORZ-UHFFFAOYSA-N,s1cccc1,-1.4450110492,0.0575055245999999,2,G3,84.143,1.7481,24.319,5.0,1.0,0.0,1.0,0.0,26.0,1.0,0.0,0.0,1.0,0.0,35.07176638990846,3.1250000000000004,60.12481811269772,High,True
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,High,True
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,High,True
A-1070,"1,3-benzothiazole",InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,IOJUPLGTWVMSFF-UHFFFAOYSA-N,s1cnc2ccccc12,-1.6538265258000002,0.0781736004500001,2,G3,135.19099999999997,2.2963000000000005,39.62000000000002,9.0,2.0,0.0,2.0,0.0,44.0,2.0,0.0,0.0,2.0,12.89,56.97307890259017,2.954659790285104,282.8939367663436,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
A-1186,"11,17,21-trihydroxypregn-4-ene-3,20-dione","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",JYGXADMDTFJGBT-VWUMJDOOSA-N,C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23,-3.1121092438,0.0290046218999999,2,G3,362.4660000000001,1.7816,95.14240000000004,26.0,5.0,3.0,5.0,2.0,144.0,0.0,3.0,4.0,4.0,94.83,154.03091112613612,1.7350832012021693,683.8889217536757,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,Medium,False
A-1220,"(4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride","InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,23H,21-22H2,1H3;1H",AXDJCCTWPBKUKL-UHFFFAOYSA-N,[H+].[Cl-].CC1=CC(C=CC1=N)=C(c2ccc(N)cc2)c3ccc(N)cc3,-2.1054831912,0.2524519297430859,3,G5,337.85400000000004,1.3052699999999988,99.4665,24.0,3.0,3.0,4.0,2.0,122.0,2.0,0.0,1.0,3.0,75.89,149.33641800598704,1.5624994300002157e-06,800.0149337345614,High,True
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,High,True
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,Medium,False
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,High,True
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,Medium,False
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
A-1287,"estr-5(10)-ene-3,17-dione","InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-16H,2-10H2,1H3/t14-,15-,16+,18+/m1/s1",RORYLAUXKSWMQL-CBZIJGRNSA-N,C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CCC2=O,-4.0549767292,0.0092417028500002,2,G3,272.388,3.841400000000003,77.17000000000004,20.0,2.0,0.0,2.0,0.0,108.0,0.0,2.0,4.0,4.0,34.14,120.55338352635827,1.6680257631301296,515.5112639294834,Medium,False
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,High,True
A-1290,Fluocortolone,"InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1",GAKMQHDJQHZUTJ-ULHLPKEOSA-N,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,-3.2037371554000003,0.0628588017022718,3,G5,376.4680000000002,2.6367000000000016,98.41460000000004,27.0,4.0,2.0,5.0,2.0,148.0,0.0,3.0,4.0,4.0,74.6,159.07755185907865,1.7725182385534797,742.5948094363654,High,True
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,Medium,False
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,Medium,False
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,Medium,False
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,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-1361,dithioxomethane,InChI=1S/CS2/c2-1-3,QGJOPFRUJISHPQ-UHFFFAOYSA-N,S=C=S,-1.5594220963,0.1305019100596892,5,G5,76.14500000000001,1.0181,20.189,3.0,2.0,0.0,2.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,29.456811522239303,3.2659863237109046,23.774437510817343,High,True
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,High,True
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,Low,False
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,Medium,False
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,High,True
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,High,True
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,High,True
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,Medium,False
A-1404,"3,7,7-trimethylbicyclo[4.1.0]hept-3-ene","InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3",BQOFWKZOCNGFEC-UHFFFAOYSA-N,CC1=CCC2C(C1)C2(C)C,-4.6704052705,0.3875207904272368,3,G5,136.238,2.9987000000000013,43.75200000000002,10.0,0.0,0.0,0.0,0.0,56.0,0.0,1.0,2.0,2.0,0.0,63.322464718156304,2.1301442252099365,186.21499122004107,Low,False
A-1410,2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-[4-(morpholin-4-yl)phenyl]butan-1-one,"InChI=1S/C24H32N2O2/c1-5-24(25(3)4,18-20-8-6-19(2)7-9-20)23(27)21-10-12-22(13-11-21)26-14-16-28-17-15-26/h6-13H,5,14-18H2,1-4H3",PUBNJSZGANKUGX-UHFFFAOYSA-N,CCC(Cc1ccc(C)cc1)(N(C)C)C(=O)c2ccc(cc2)N3CCOCC3,-5.1332331523,0.1005190628497078,3,G5,380.5320000000002,3.9674200000000033,115.39650000000006,28.0,4.0,0.0,4.0,7.0,150.0,2.0,1.0,1.0,3.0,32.78,168.65670621474848,1.848556021568384,777.2573768650559,Low,False
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,Low,False
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,High,True
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,Low,False
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,Low,False
A-1455,"1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane; 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one; 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane; 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene","InChI=1S/C10H18O.C10H16O.2C10H16/c1-9(2)8-4-6-10(3,11-9)7-5-8;1-9(2)7-4-5-10(9,3)8(11)6-7;1-7-8-4-5-9(6-8)10(7,2)3;1-7-4-5-8-6-9(7)10(8,2)3/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;8-9H,1,4-6H2,2-3H3;4,8-9H,5-6H2,1-3H3",SMPQTZLALIOWBF-UHFFFAOYSA-N,CC1=CCC2CC1C2(C)C.CC3(C)OC4(C)CCC3CC4.CC5(C)C6CCC(C6)C5=C.CC7(C)C8CCC7(C)C(=O)C8,-5.4383706051,0.0149081145499998,2,G3,578.9660000000003,11.14319999999999,177.2669999999995,42.0,2.0,0.0,2.0,0.0,238.0,0.0,7.0,8.0,8.0,26.3,259.83869898683326,1.1206317135347558e-07,1089.917488736728,Low,False
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,Low,False
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,Low,False
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,High,True
A-1483,chromium(3+) ion hydrogen 3-[(2-ethylhexyl)oxy]propan-1-amine (Z)-2-[2-(5-nitro-2-oxido-3-sulfonatophenyl)hydrazin-1-ylidene]-3-oxo-N-phenylbutcarboximidate hydroxide,"InChI=1S/C16H14N4O8S.C11H25NO.Cr.H2O/c1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28;1-3-5-7-11(4-2)10-13-9-6-8-12;;/h2-8H,1H3,(H4,17,18,19,21,22,23,26,27,28);11H,3-10,12H2,1-2H3;;1H2/q;;+3;/p-3",OBGJRNHPDJSGBR-UHFFFAOYSA-K,[OH-].[Cr+3].CCCCC(CC)COCCCN.CC(=O)\C(=N/Nc1cc(cc(c1[O-])[S]([O-])(=O)=O)[N+]([O-])=O)C(=O)[N-]c2ccccc2.[H+],-3.5425873869,0.0646903248990327,4,G5,676.6890000000002,3.6628000000000016,157.55649999999972,44.0,13.0,2.0,17.0,16.0,243.0,2.0,0.0,0.0,2.0,261.28,268.62503346959073,-9.449999347550838e-07,1334.7409527386972,High,True
A-1485,hexafluoroprop-1-ene,"InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9",HCDGVLDPFQMKDK-UHFFFAOYSA-N,FC(F)=C(F)C(F)(F)F,-2.8887982833,0.0504960657537499,3,G5,150.021,2.6263,16.405,9.0,0.0,0.0,6.0,0.0,54.0,0.0,0.0,0.0,0.0,0.0,45.77274464199592,4.399515870465618,125.72862410467503,High,True
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,High,True
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,High,True
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,Low,False
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,Medium,False
A-1519,calcium dimagnesium(2+) ion tetrahydroxide oxidandiide,"InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14+,15?,17-,18+,19-/m1/s1",MYKMKUGZFQKMOZ-HYNIEHHYSA-N,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C(O)CC4=O,-2.2130969417,0.3636259968499998,2,G3,302.41400000000004,3.058200000000001,83.10680000000005,22.0,3.0,1.0,3.0,0.0,120.0,0.0,3.0,4.0,4.0,54.37,131.71255939295088,1.726554158978616,577.2293702335213,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,Medium,False
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,Medium,False
A-1562,4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol,"InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3",WRYLYDPHFGVWKC-UHFFFAOYSA-N,CC(C)C1(O)CCC(=CC1)C,-1.9409970697,0.3299873499,2,G3,154.25299999999996,2.5037000000000003,47.39580000000002,11.0,1.0,1.0,1.0,1.0,64.0,0.0,0.0,1.0,1.0,20.23,69.12252962388153,2.637067423359619,169.71159065163116,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-1587,Isolongifolanone,"InChI=1S/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3",VCOCESNMLNDPLX-UHFFFAOYSA-N,CC1(C)C2CCC3(C2)C1C(=O)CCC3(C)C,-4.0976122125,0.0788039266999995,2,G3,220.356,3.818000000000003,65.06700000000005,16.0,1.0,0.0,1.0,0.0,90.0,0.0,3.0,3.0,3.0,17.07,98.99246926883812,2.1375574290078867,352.44645225201987,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-1620,"4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one","InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",PSQYTAPXSHCGMF-BQYQJAHWSA-N,CC(=O)/C=C/C1=C(C)CCCC1(C)C,-3.0798638184,0.0830445778968299,3,G5,192.302,3.6582000000000026,60.15300000000004,14.0,1.0,0.0,1.0,2.0,78.0,0.0,0.0,1.0,1.0,17.07,86.89504128273488,2.96127747123545,292.35742381695854,High,True
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,Medium,False
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,Medium,False
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,Medium,False
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,Low,False
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,Medium,False
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,High,True
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,High,True
A-1648,Dioxosilane,InChI=1S/O2Si/c1-3-2,VYPSYNLAJGMNEJ-UHFFFAOYSA-N,O=[Si]=O,-3.6026675784,0.406944361470366,3,G5,60.084,-0.6184000000000001,7.126999999999999,3.0,2.0,0.0,3.0,0.0,16.0,0.0,0.0,0.0,0.0,34.14,19.40222479242814,3.2659863237109046,23.774437510817343,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
A-1688,potassium iodide,InChI=1S/HI.K/h1H;/q;+1/p-1,NLKNQRATVPKPDG-UHFFFAOYSA-M,[K+].[I-],0.935222717,0.092431073106681,3,G5,166.002,-5.992,0.0,2.0,0.0,0.0,2.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,73.43483487190015,0.0,2.0,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,Medium,False
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,Medium,False
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,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-1748,"1-(2,6,6-trimethylcyclohex-1-en-1-yl)pent-1-en-3-one","InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+",LMWNGLDCJDIIBR-CMDGGOBGSA-N,CCC(=O)/C=C/C1=C(C)CCCC1(C)C,-4.187455475,0.4207737446499999,2,G3,206.32899999999992,4.048300000000003,64.77000000000004,15.0,1.0,0.0,1.0,3.0,84.0,0.0,0.0,1.0,1.0,17.07,93.25998339713148,2.8977630167536708,305.3003900253213,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-1829,"1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydro-1H-inden-4-one","InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3",MIZGSAALSYARKU-UHFFFAOYSA-N,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,-3.2653422506,0.1790682653000002,2,G3,206.32899999999992,3.738100000000003,62.61000000000005,15.0,1.0,0.0,1.0,0.0,84.0,0.0,0.0,2.0,2.0,17.07,92.9437552757865,2.596666247526767,344.35020121146897,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,Low,False
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,High,True
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,High,True
A-1861,"(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one","InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+",UZFLPKAIBPNNCA-BQYQJAHWSA-N,CC(=O)/C=C/C1C(=CCCC1(C)C)C,-3.2586779358,0.28837706305,2,G3,192.302,3.5141000000000027,60.08300000000004,14.0,1.0,0.0,1.0,2.0,78.0,0.0,0.0,1.0,1.0,17.07,86.89504128273487,2.862289603243217,281.6106883094834,High,True
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,High,True
A-1879,"6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline","InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3",DECIPOUIJURFOJ-UHFFFAOYSA-N,CCOc1ccc2NC(C)(C)C=C(C)c2c1,-3.332762335,0.1741387773002963,4,G5,217.312,3.692700000000002,68.96370000000003,16.0,2.0,1.0,2.0,2.0,86.0,1.0,0.0,1.0,2.0,21.26,97.31891326207126,2.41526997546782,432.36152386019273,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
A-1946,magnesium(2+) ion dihydroxide,InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2,VTHJTEIRLNZDEV-UHFFFAOYSA-L,[OH-].[OH-].[Mg++],-4.4691448782,0.3017536095888779,4,G5,58.319,-0.7343999999999999,9.6256,3.0,2.0,0.0,3.0,0.0,16.0,0.0,0.0,0.0,0.0,60.0,34.59988042482873,-0.0,2.754887502163468,Medium,False
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,Low,False
A-1959,"(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan","InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1",YPZUZOLGGMJZJO-LQKXBSAESA-N,CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]3(C)OCC[C@H]23,-5.0994877858,0.2591169200999998,2,G3,236.39899999999997,4.408000000000004,70.92700000000006,17.0,1.0,0.0,1.0,0.0,98.0,0.0,3.0,3.0,3.0,9.23,106.30943451269786,1.9773447987737445,317.4868683012557,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
A-2049,"bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]propanedioate","InChI=1S/C42H72N2O5/c1-18-19-20-42(34(46)48-29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3",FLPKSBDJMLUTEX-UHFFFAOYSA-N,CCCCC(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC3CC(C)(C)N(C)C(C)(C)C3,-5.8357203688,0.1505149978500002,2,G3,685.047,9.095500000000005,201.2387999999992,49.0,7.0,1.0,7.0,9.0,280.0,1.0,2.0,2.0,3.0,79.31,299.4216926824204,2.1998993907087105,1232.7553186607138,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
A-2225,"(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene","InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1",NPNUFJAVOOONJE-GFUGXAQUSA-N,C\C1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1,-6.3372616649,0.0143225907499999,2,G3,204.357,4.7252000000000045,66.74300000000005,15.0,0.0,0.0,0.0,0.0,84.0,0.0,1.0,2.0,2.0,0.0,94.45757225795508,2.119623126378003,293.1601712439863,Low,False
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,Low,False
A-2238,"Terphenyl, hydrogenated","InChI=1S/C18H22/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3,5,9,11-16H,2,4,6-8,10H2",TVBYFUMVFJKKNJ-UHFFFAOYSA-N,C1CC=CC(C1)c2ccc(cc2)C3CCC=CC3,-6.5919290491,0.0588800759499998,2,G3,238.374,5.334000000000004,77.90600000000005,18.0,0.0,0.0,0.0,2.0,94.0,1.0,0.0,2.0,3.0,0.0,110.41984012082928,1.736105834392174,435.61104413490807,Low,False
A-2267,"octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane","InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3",HMMGMWAXVFQUOA-UHFFFAOYSA-N,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,-6.953686490700001,0.4081905978218147,5,G5,296.62,2.873600000000001,74.26800000000004,16.0,4.0,0.0,8.0,0.0,96.0,0.0,1.0,1.0,1.0,36.92,103.25277280587856,2.977060745318193,205.21187563522585,Low,False
A-2284,"4,11-diamino-2-(3-methoxypropyl)-1H,2H,3H,5H,10H-naphtho[2,3-f]isoindole-1,3,5,10-tetrone","InChI=1S/C20H17N3O5/c1-28-8-4-7-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-5-2-3-6-10(9)18(12)25/h2-3,5-6H,4,7-8,21-22H2,1H3",WBCXRDHKXHADQF-UHFFFAOYSA-N,COCCCN1C(=O)c2c(N)c3C(=O)c4ccccc4C(=O)c3c(N)c2C1=O,-7.323792769,0.4286662482000003,2,G3,379.3720000000002,0.4649999999999996,109.71980000000006,28.0,8.0,2.0,8.0,4.0,142.0,4.0,0.0,0.0,4.0,134.48,156.79471210360603,2.2475277234697733,1370.536182552026,Low,False
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,Low,False
A-2312,2-[(4-{[2-(4-cyclohexylphenoxy)ethyl](ethyl)amino}-2-methylphenyl)methylidene]propanedinitrile,"InChI=1S/C27H31N3O/c1-3-30(26-12-9-25(21(2)17-26)18-22(19-28)20-29)15-16-31-27-13-10-24(11-14-27)23-7-5-4-6-8-23/h9-14,17-18,23H,3-8,15-16H2,1-2H3",NQAJBKZEQYYFGK-UHFFFAOYSA-N,CCN(CCOc1ccc(cc1)C2CCCCC2)c3ccc(C=C(C#N)C#N)c(C)c3,-8.3860948559,0.3090453912694317,3,G5,413.5650000000001,6.378580000000007,126.03200000000008,31.0,4.0,0.0,4.0,8.0,160.0,2.0,1.0,1.0,3.0,60.05,185.9257331184444,1.5659081484278023,957.0216308894232,Low,False
A-2335,"1,3,5,7-tetranitro-1,3,5,7-tetrazocane",InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2,UZGLIIJVICEWHF-UHFFFAOYSA-N,[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-4.8251168095,0.0806110919161939,3,G5,296.156,-2.195199999999998,54.8016,20.0,8.0,0.0,16.0,4.0,112.0,0.0,1.0,1.0,1.0,185.52,108.36002786924271,3.018981601296637,352.1928094887363,Low,False
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,High,True
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,Low,False
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,Medium,False
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,High,True
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,Low,False
A-2393,"(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one","InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9-",JRJBVWJSTHECJK-LUAWRHEFSA-N,CC(=O)C(\C)=C/C1C(=CCCC1(C)C)C,-3.9923409786,0.0590496560499997,2,G3,206.32899999999992,3.904200000000003,64.70000000000005,15.0,1.0,0.0,1.0,2.0,84.0,0.0,0.0,1.0,1.0,17.07,93.25998339713148,3.0004016609086728,318.2304019029792,Medium,False
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,High,True
A-2428,tetraethylplumbane,"InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;",MRMOZBOQVYRSEM-UHFFFAOYSA-N,CC[Pb](CC)(CC)CC,-5.4128944571,0.3805622953980627,3,G5,323.4480000000001,3.514800000000003,47.678000000000026,9.0,0.0,0.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,0.0,64.69309592260046,3.824684203207495,47.45811190640113,Low,False
A-2433,cerium(3+) ion trifluoride,InChI=1S/Ce.3FH/h;3*1H/q+3;;;/p-3,QCCDYNYSHILRDG-UHFFFAOYSA-K,[F-].[F-].[F-].[Ce+3],-5.8633448938,0.4225202739292101,4,G5,197.11,-8.988,0.0,4.0,0.0,0.0,4.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,55.43722415147092,-0.0,3.2451124978365318,Low,False
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,Low,False
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,Medium,False
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,Low,False
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,High,True
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,High,True
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,Low,False
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,Low,False
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,Low,False
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,High,True
A-2512,"N,N',N'',N'''-tetrakis(4,6-bis(butyl-(N-methyl-2,2,6,6-tetramethylpiperidin-4-yl)amino)triazin-2-yl)-4,7-diazadecane-1,10-diamine","InChI=1S/C132H250N32/c1-49-57-71-157(97-81-117(9,10)147(41)118(11,12)82-97)109-135-105(136-110(143-109)158(72-58-50-2)98-83-119(13,14)148(42)120(15,16)84-98)133-67-65-69-155(107-139-113(161(75-61-53-5)101-89-125(25,26)151(45)126(27,28)90-101)145-114(140-107)162(76-62-54-6)102-91-127(29,30)152(46)128(31,32)92-102)79-80-156(108-141-115(163(77-63-55-7)103-93-129(33,34)153(47)130(35,36)94-103)146-116(142-108)164(78-64-56-8)104-95-131(37,38)154(48)132(39,40)96-104)70-66-68-134-106-137-111(159(73-59-51-3)99-85-121(17,18)149(43)122(19,20)86-99)144-112(138-106)160(74-60-52-4)100-87-123(21,22)150(44)124(23,24)88-100/h97-104H,49-96H2,1-48H3,(H,133,135,136,143)(H,134,137,138,144)",OWXXKGVQBCBSFJ-UHFFFAOYSA-N,CCCCN(C1CC(C)(C)N(C)C(C)(C)C1)c2nc(NCCCN(CCN(CCCNc3nc(nc(n3)N(CCCC)C4CC(C)(C)N(C)C(C)(C)C4)N(CCCC)C5CC(C)(C)N(C)C(C)(C)C5)c6nc(nc(n6)N(CCCC)C7CC(C)(C)N(C)C(C)(C)C7)N(CCCC)C8CC(C)(C)N(C)C(C)(C)C8)c9nc(nc(n9)N(CCCC)C%10CC(C)(C)N(C)C(C)(C)C%10)N(CCCC)C%11CC(C)(C)N(C)C(C)(C)C%11)nc(n2)N(CCCC)C%12CC(C)(C)N(C)C(C)(C)C%12,-5.3590146681,0.3494850021999998,2,G3,2285.675999999996,25.80720000000005,699.5234000000031,164.0,32.0,2.0,32.0,55.0,938.0,4.0,8.0,8.0,12.0,237.06,1003.7615964392846,1.1168427564425218,4609.941411523989,Low,False
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,Low,False
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,Low,False
A-2538,"1,2-Dihydro-2,2,4-trimethylquinoline, oligomers","InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3",ZNRLMGFXSPUZNR-UHFFFAOYSA-N,CC1=CC(C)(C)Nc2ccccc12,-5.238695803500001,0.47214287463337,4,G5,173.259,3.2940000000000014,57.794700000000034,13.0,1.0,1.0,1.0,0.0,68.0,1.0,0.0,1.0,2.0,12.03,79.47548380377118,2.54974883069777,361.1421555222323,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
A-2805,"2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone","InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3",PFJJMJDEVDLPNE-UHFFFAOYSA-N,CC1COc2ccccc2N1C(=O)C(Cl)Cl,-3.8353901487,0.1393549256499997,2,G3,260.12,2.6042000000000005,64.37900000000003,16.0,2.0,0.0,5.0,1.0,86.0,1.0,0.0,1.0,2.0,29.54,103.89171599146812,2.404984323080204,408.7259654533223,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-2849,lithium(1+) ion chloride,InChI=1S/ClH.Li/h1H;/q;+1/p-1,KWGKDLIKAYFUFQ-UHFFFAOYSA-M,[Li+].[Cl-],1.1343979721,0.07999205395,2,G3,42.394000000000005,-5.992,0.0,2.0,0.0,0.0,2.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,31.81913653838555,0.0,2.0,High,True
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,High,True
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,High,True
A-2863,chromium(3+) ion trifluoride,InChI=1S/Cr.3F,QZEZRQVFRMLNPK-UHFFFAOYSA-N,[F].[F].[F].[Cr],-0.3384166482,0.2259947320533064,3,G5,108.99,1.2581000000000002,3.3240000000000003,4.0,0.0,0.0,4.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,32.42797964509352,-0.0,3.2451124978365318,High,True
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,High,True
A-2885,"(2,5-dioxoimidazolidin-4-yl)urea","InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)",POJWUDADGALRAB-UHFFFAOYSA-N,NC(=O)NC1NC(=O)NC1=O,-1.5087824856999998,0.0518688402878104,3,G5,158.117,-2.1798,33.18149999999999,11.0,3.0,4.0,7.0,1.0,60.0,0.0,1.0,1.0,1.0,113.32,61.30228976545828,2.534438673083989,225.37706033746232,High,True
A-2904,2-[(carbamoylmethyl)(carboxymethyl)amino]acetic acid,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-1",QZTKDVCDBIDYMD-UHFFFAOYSA-M,NC(=O)C[NH+](CC([O-])=O)CC([O-])=O,-1.7635818574000002,0.0458068365999999,2,G3,189.147,-6.1435999999999975,34.77210000000001,13.0,5.0,2.0,7.0,6.0,74.0,0.0,0.0,0.0,0.0,127.79,73.73671977155199,4.095996370610992,189.02540087437825,High,True
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,High,True
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,High,True
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,High,True
A-2937,N-ethyl(propan-2-yloxy)carbothioamide,"InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)",KIACEOHPIRTHMI-UHFFFAOYSA-N,CCNC(=S)OC(C)C,-1.7447887835,0.0240229186,2,G3,147.243,1.3058,42.49570000000002,9.0,2.0,1.0,3.0,2.0,54.0,0.0,0.0,0.0,0.0,21.26,61.58614926013238,3.2711920488970017,93.05865002596164,High,True
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,High,True
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,High,True
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,High,True
A-2969,cyclohexanone oxime,"InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2",VEZUQRBDRNJBJY-UHFFFAOYSA-N,ON=C1CCCCC1,-0.8495729560999999,0.0327818710276142,3,G5,113.16,1.7807,32.30649999999999,8.0,2.0,1.0,2.0,0.0,46.0,0.0,1.0,1.0,1.0,32.59,49.20172518381748,2.3318756492984862,90.70165766734146,High,True
A-2971,(2S)-pyrrolidine-2-carboxylic acid,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)",ONIBWKKTOPOVIA-UHFFFAOYSA-N,OC(=O)C1CCCN1,1.1291356492,0.466957588096195,3,G5,115.13200000000002,-0.177,28.660499999999992,8.0,2.0,2.0,3.0,1.0,46.0,0.0,1.0,1.0,1.0,49.33,47.69880636773457,2.34993673877678,96.6017921972316,High,True
A-2972,calcium bis(phosphinate),"InChI=1S/Ca.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;/p-2",LITFOGPYONJRNO-UHFFFAOYSA-L,[Ca++].[O-]P=O.[O-]P=O,-0.0326449205,0.0594819129,2,G3,166.022,-1.274,20.967,7.0,4.0,0.0,7.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,73.49733556503611,-3.9999999812500013e-08,30.671034463057104,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3055,methane dimolybdenum,InChI=1S/CH4.2Mo/h1H4;;,JAGQSESDQXCFCH-UHFFFAOYSA-N,C.[Mo].[Mo],-3.4202754414,0.4092229226500004,2,G3,207.923,0.6311,6.731,3.0,0.0,0.0,2.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,49.51542721139212,-0.0,2.754887502163468,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3150,aluminium(3+) ion triformate,"InChI=1S/3CH2O2.Al/c3*2-1-3;/h3*1H,(H,2,3);/q;;;+3/p-3",MJWPFSQVORELDX-UHFFFAOYSA-K,[Al+3].[O-]C=O.[O-]C=O.[O-]C=O,-0.2746003214999999,0.0397586936499999,2,G3,162.033,-5.282499999999999,23.945999999999994,10.0,6.0,0.0,7.0,0.0,54.0,0.0,0.0,0.0,0.0,120.39,67.22157811238725,-2.5714285645408165e-08,49.74860596185444,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3171,sodium nitrite,"InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1",LPXPTNMVRIOKMN-UHFFFAOYSA-M,[Na+].[O-]N=O,1.0749962334,0.0464069310375796,3,G5,68.99499999999999,-2.7454,9.162,4.0,3.0,0.0,4.0,0.0,18.0,0.0,0.0,0.0,0.0,52.49,45.230712772049365,0.0,13.509775004326936,High,True
A-3174,bis(prop-2-en-1-yl)amine,"InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2",DYUWTXWIYMHBQS-UHFFFAOYSA-N,C=CCNCC=C,-0.0790069571,0.01300347855,2,G3,97.161,0.948,33.26369999999999,7.0,1.0,1.0,1.0,4.0,40.0,0.0,0.0,0.0,0.0,12.03,44.73461771905212,2.679549206552144,49.20035947603791,High,True
A-3190,iodomethane,InChI=1S/CH3I/c1-2/h1H3,INQOMBQAUSQDDS-UHFFFAOYSA-N,CI,-1.2145838492,0.10274845415,2,G3,141.939,1.0512,19.944,2.0,0.0,0.0,1.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,28.001089148873188,1.0,2.0,High,True
A-3195,Pyromellitic dianhydride,InChI=1S/C10H2O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-2H,ANSXAPJVJOKRDJ-UHFFFAOYSA-N,O=C1OC(=O)c2cc3C(=O)OC(=O)c3cc12,-1.4062217243,0.0067434694500001,2,G3,218.11999999999995,-0.5045999999999998,53.438,16.0,6.0,0.0,6.0,0.0,78.0,3.0,0.0,0.0,3.0,94.56,85.0294791112961,2.7986395701748545,769.6521153807564,High,True
A-3197,"5-methyl-octahydro-2-benzofuran-1,3-dione","InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3",FKBMTBAXDISZGN-UHFFFAOYSA-N,CC1CCC2C(C1)C(=O)OC2=O,-1.3015260488,0.0267221596,2,G3,168.19199999999998,1.1222,41.09400000000001,12.0,3.0,0.0,3.0,0.0,66.0,0.0,2.0,2.0,2.0,43.370000000000005,71.08371506553836,2.169335366426631,233.92814698224575,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3216,"(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-ethoxy-3-hydroxy-5H-furan-2-one","InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1",ZGSCRDSBTNQPMS-UJURSFKZSA-N,CCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO,0.5809706515999999,0.0662607834962656,3,G5,204.178,-0.9289000000000004,44.25340000000002,14.0,6.0,3.0,6.0,4.0,80.0,0.0,0.0,1.0,1.0,96.22,80.36972545853787,2.83906727642114,258.55711902130685,High,True
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,High,True
A-3250,methanamine,"InChI=1S/CH5N/c1-2/h2H2,1H3",BAVYZALUXZFZLV-UHFFFAOYSA-N,CN,1.3686434782,0.0863282609,2,G3,31.058,-0.4251,10.1114,2.0,1.0,1.0,1.0,0.0,14.0,0.0,0.0,0.0,0.0,26.02,14.079141724842266,1.0,2.0,High,True
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,High,True
A-3264,"1,2,4-triazole","InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",NSPMIYGKQJPBQR-UHFFFAOYSA-N,[nH]1cncn1,1.0058274476,0.0091124100999999,2,G3,69.067,-0.1952999999999999,16.3827,5.0,2.0,1.0,3.0,0.0,26.0,1.0,0.0,0.0,1.0,41.57,29.04831307080901,3.1250000000000004,61.369930610534254,High,True
A-3266,sodium formate,"InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1",HLBBKKJFGFRGMU-UHFFFAOYSA-M,[Na+].[O-]C=O,1.0125444228,0.128538698695958,7,G5,68.007,-4.629899999999999,6.064,4.0,2.0,0.0,3.0,0.0,18.0,0.0,0.0,0.0,0.0,40.13,46.10840650278127,0.0,13.509775004326936,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3301,(1-hydroxy-1-phosphonoethyl)phosphonic acid,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",BDAGIHXWWSANSR-UHFFFAOYSA-N,OC=O,1.1758552936,0.0805723532,2,G3,46.025,-0.2991999999999999,8.6928,3.0,1.0,1.0,2.0,0.0,18.0,0.0,0.0,0.0,0.0,37.3,17.69500688006933,2.1874960973678963,10.264662506490405,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3331,iron(3+) ion trichloride,InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3,RBTARNINKXHZNM-UHFFFAOYSA-K,[Cl-].[Cl-].[Cl-].[Fe+3],0.6028517968,0.3788868648670626,8,G5,162.204,-8.990499999999999,0.0,4.0,0.0,0.0,4.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,54.42337778977272,-0.0,3.2451124978365318,High,True
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,High,True
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,High,True
A-3337,Pyrithione sodium,InChI=1S/C5H4NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4H;/q-1;+1,XNRNJIIJLOFJEK-UHFFFAOYSA-N,[Na+].[O-]N1C=CC=CC1=S,0.6370124426,0.0235594108999999,2,G3,149.14999999999995,-1.4325099999999993,34.031,9.0,3.0,0.0,4.0,0.0,42.0,1.0,0.0,0.0,1.0,27.99,80.38147470862961,6.399999377333394e-07,234.39964603589556,High,True
A-3339,"sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate","InChI=1S/C6H7O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-8,10H,1H2;/q-1;+1/t2-,5?;/m0./s1",IFVCRSPJFHGFCG-HXPAKLQESA-N,[Na+].OC[C@H](O)C1OC(=O)[C-](O)C1=O,0.5110430921,0.10294036495,2,G3,198.106,-5.257409999999997,33.15839999999999,13.0,6.0,3.0,7.0,2.0,68.0,0.0,1.0,1.0,1.0,104.06,95.79082075517776,1.439999606400111e-06,217.1700163058029,High,True
A-3340,nickel(2+) ion dichloride,InChI=1S/2ClH.Ni/h2*1H;/q;;+2/p-2,QMMRZOWCJAIUJA-UHFFFAOYSA-L,[Cl-].[Cl-].[Ni++],0.6949333776000001,0.2986493442499999,2,G3,129.599,-5.9945,0.0,3.0,0.0,0.0,3.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,41.72141688471463,-0.0,2.754887502163468,High,True
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,High,True
A-3347,sodium hydroxymethanesulfinate,"InChI=1S/CH4O3S.Na/c2-1-5(3)4;/h2H,1H2,(H,3,4);/q;+1/p-1",XWGJFPHUCFXLBL-UHFFFAOYSA-M,[Na+].OC[S]([O-])=O,0.731520726,0.09813491455,2,G3,118.08899999999998,-4.180699999999999,16.0056,6.0,3.0,1.0,5.0,1.0,32.0,0.0,0.0,0.0,0.0,60.36,60.32437623456747,0.0,46.05785641096992,High,True
A-3348,1H-imidazole,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",RAXXELZNTBOGNW-UHFFFAOYSA-N,[nH]1ccnc1,0.9683905422,0.0100549092,2,G3,68.079,0.4096999999999999,18.587699999999995,5.0,1.0,1.0,2.0,0.0,26.0,1.0,0.0,0.0,1.0,28.68,29.860211521457774,3.1250000000000004,61.369930610534254,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3404,"(E)-1,2-dichloroethene",InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+,KFUSEUYYWQURPO-OWOJBTEDSA-N,Cl\C=C\Cl,-1.1871803856999998,0.12760980715,2,G3,96.94400000000002,1.9352,20.846,4.0,0.0,0.0,2.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,35.02112256380526,2.549193338482967,19.219280948873624,High,True
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,High,True
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,High,True
A-3416,imidazolidin-2-one,"InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",YAMHXTCMCPHKLN-UHFFFAOYSA-N,O=C1NCCN1,0.8402733738,0.1094586735050284,3,G5,86.09400000000001,-0.7008000000000001,21.401399999999995,6.0,1.0,2.0,3.0,0.0,34.0,0.0,1.0,1.0,1.0,41.13,35.72455057035339,2.3673518510178746,63.19344939991072,High,True
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,High,True
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,High,True
A-3437,"1H-1,2,4-triazol-3-amine","InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",KLSJWNVTNUYHDU-UHFFFAOYSA-N,Nc1[nH]ncn1,0.8326929954000001,0.2911354281144395,4,G5,84.082,-0.6131000000000004,20.795100000000005,6.0,3.0,2.0,4.0,0.0,32.0,1.0,0.0,0.0,1.0,67.59,34.388203767821736,3.049648321313926,109.10850553448522,High,True
A-3438,"tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione","InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2",BPXVHIRIPLPOPT-UHFFFAOYSA-N,OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O,0.3403663284,0.1516509058,2,G3,261.234,-3.851399999999997,60.47940000000002,18.0,9.0,3.0,9.0,6.0,102.0,1.0,0.0,0.0,1.0,126.69000000000004,100.77718176522148,3.5911305736027184,457.8646125297857,High,True
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,High,True
A-3444,xylose,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2",SRBFZHDQGSBBOR-UHFFFAOYSA-N,OC1COC(O)C(O)C1O,0.5778808511,0.1407352666381503,5,G5,150.13,-2.5823000000000005,29.979199999999988,10.0,5.0,4.0,5.0,0.0,60.0,0.0,1.0,1.0,1.0,90.15,57.48366857017767,2.515835979311492,102.6059378176129,High,True
A-3469,(E)-1-methyl-3-nitro-2-(oxolan-3-ylmethyl)guanidine,"InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)",YKBZOVFACRVRJN-UHFFFAOYSA-N,CN=C(NCC1CCOC1)N[N+]([O-])=O,-0.5694147178,0.1272038912760618,4,G5,202.214,-0.6203999999999994,50.41780000000002,14.0,4.0,2.0,7.0,3.0,80.0,0.0,1.0,1.0,1.0,88.78999999999999,81.65477638599782,2.2301377160238998,224.9747969868553,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3548,"4,4'-methylenebis(cyclohexylamine)","InChI=1S/C13H26N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h10-13H,1-9,14-15H2",DZIHTWJGPDVSGE-UHFFFAOYSA-N,NC1CCC(CC1)CC2CCC(N)CC2,-1.6240034803,0.2115472306637847,3,G5,210.36499999999995,2.4115,64.48380000000004,15.0,2.0,2.0,2.0,2.0,88.0,0.0,2.0,2.0,2.0,52.04,93.78667548755584,1.681234854638506,156.9749743550015,High,True
A-3562,boric acid,InChI=1S/BH3O3/c2-1(3)4/h2-4H,KGBXLFKZBHKPEV-UHFFFAOYSA-N,OB(O)O,-0.0992552152,0.0538698919912063,3,G5,61.83300000000001,-2.0518,12.4104,4.0,3.0,3.0,4.0,0.0,24.0,0.0,0.0,0.0,0.0,60.69,23.684517280895907,2.3237900077244498,8.0,High,True
A-3563,calcium hydrogen borate,InChI=1S/2BO3.3Ca/c2*2-1(3)4;;;/q2*-3;3*+2,VLCLHFYFMCKBRP-UHFFFAOYSA-N,[Ca++].[Ca++].[Ca++].[O-]B([O-])[O-].[O-]B([O-])[O-],-0.6843417048,0.0538698919622808,3,G5,237.852,-9.038,28.77,11.0,6.0,0.0,11.0,0.0,48.0,0.0,0.0,0.0,0.0,138.36,154.34786078756062,-1.7142857044897958e-08,31.298860302846805,High,True
A-3564,hexapotassium dihydrogen borate hydrogen borate borate,InChI=1S/BH3O3.K/c2-1(3)4;/h2-4H;,AENYAMPVQFAKHY-UHFFFAOYSA-N,[K].OB(O)O,-0.3120594734,0.0538698919622808,3,G5,100.93099999999998,-2.4326,18.1644,5.0,3.0,3.0,5.0,0.0,25.0,0.0,0.0,0.0,0.0,60.69,72.60708197625848,0.0,11.609640474436814,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3616,"N,N-diethylhydroxylamine","InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3",FVCOIAYSJZGECG-UHFFFAOYSA-N,CCN(O)CC,0.7036319098,0.05587066045,2,G3,89.138,0.7174,24.707499999999992,6.0,2.0,1.0,2.0,2.0,38.0,0.0,0.0,0.0,0.0,23.47,38.34218329289674,2.7541847860376616,26.72905595320056,High,True
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,High,True
A-3641,zinc(2+) ion dichloride,InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2,JIAARYAFYJHUJI-UHFFFAOYSA-L,[Cl-].[Cl-].[Zn++],0.5010006364,0.1472229066499999,2,G3,136.296,-5.9945,0.0,3.0,0.0,0.0,3.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,44.5579923075674,-0.0,2.754887502163468,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3678,"2,5-dihydrofuran-2,5-dione",InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H,FPYJFEHAWHCUMM-UHFFFAOYSA-N,O=C1OC(=O)C=C1,0.6181158071,0.0057909362999999,2,G3,98.05699999999996,-0.3740000000000001,20.239,7.0,3.0,0.0,3.0,0.0,36.0,0.0,0.0,1.0,1.0,43.370000000000005,39.5752326149003,2.759543614305127,129.013897004163,High,True
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,High,True
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,High,True
A-3702,"1,3,3-trimethyl-5-oxocyclohexane-1-carbonitrile","InChI=1S/C10H15NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h4-6H2,1-3H3",JJDFVIDVSCYKDS-UHFFFAOYSA-N,CC1(C)CC(=O)CC(C)(C1)C#N,-1.5404977204,0.0067372696999999,2,G3,165.236,2.2954800000000004,46.35900000000002,12.0,2.0,0.0,2.0,0.0,66.0,0.0,1.0,1.0,1.0,40.86,73.57200068538228,2.8553613866654706,249.05441917228063,High,True
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,High,True
A-3712,"4-amino-N-tert-butyl-5-oxo-3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide","InChI=1S/C10H19N5O2/c1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h6H,11H2,1-5H3,(H,12,16)",ORFPWVRKFLOQHK-UHFFFAOYSA-N,CC(C)C1=NN(C(=O)NC(C)(C)C)C(=O)N1N,-1.7188473974,0.0088618323233733,3,G5,241.295,0.2382000000000007,64.40910000000002,17.0,6.0,2.0,7.0,1.0,96.0,1.0,0.0,0.0,1.0,94.94,99.5707260601158,3.1237094952308486,477.86618958429005,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3772,Trimethylsulfoxonium iodide,"InChI=1S/C3H9OS.HI/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1",BPLKQGGAXWRFOE-UHFFFAOYSA-M,[I-].C[S+](C)(C)=O,-0.7568844320999999,0.0473246174999999,2,G3,220.075,-2.6206999999999985,25.82349999999999,6.0,1.0,0.0,3.0,0.0,40.0,0.0,0.0,0.0,0.0,17.07,56.95522523879605,0.0,56.92878689342032,High,True
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,High,True
A-3779,ammonium chloride,InChI=1S/ClH.H3N/h1H;1H3,NLXLAEXVIDQMFP-UHFFFAOYSA-N,[NH4+].[Cl-],0.8422541039,0.0130270779,2,G3,53.492,-2.6198,5.9848,2.0,0.0,1.0,2.0,0.0,16.0,0.0,0.0,0.0,0.0,36.5,19.657321376399747,0.0,2.0,High,True
A-3798,potassium chloride,InChI=1S/ClH.K/h1H;/q;+1/p-1,WCUXLLCKKVVCTQ-UHFFFAOYSA-M,[Cl-].[K+],0.6777748798000001,0.0193036954708763,4,G5,74.551,-5.992,0.0,2.0,0.0,0.0,2.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,62.44413570781571,0.0,2.0,High,True
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,High,True
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,High,True
A-3847,3-acetyloxolan-2-one,"InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3",OMQHDIHZSDEIFH-UHFFFAOYSA-N,CC(=O)C1CCOC1=O,0.3975093207,0.10205466035,2,G3,128.127,0.1385,29.746999999999986,9.0,3.0,0.0,3.0,1.0,50.0,0.0,1.0,1.0,1.0,43.370000000000005,52.99471987587776,2.597596850254139,150.38196255841365,High,True
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,High,True
A-3869,methyl formate,"InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3",TZIHFWKZFHZASV-UHFFFAOYSA-N,COC=O,0.6985937788,0.0576967093499999,2,G3,60.05200000000001,-0.2108000000000001,13.073,4.0,2.0,0.0,2.0,1.0,24.0,0.0,0.0,0.0,0.0,26.3,24.379260471776803,2.2968352619191386,18.0,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3893,4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine,"InChI=1S/C15H30N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h10-15H,3-9,16-17H2,1-2H3",IGSBHTZEJMPDSZ-UHFFFAOYSA-N,CC1CC(CCC1N)CC2CCC(N)C(C)C2,-1.8210383613,0.1314349313511943,3,G5,238.419,2.903500000000001,73.57780000000005,17.0,2.0,2.0,2.0,2.0,100.0,0.0,2.0,2.0,2.0,52.04,106.51655971634902,1.7754724185565798,217.07631885586423,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3924,(ethylsulfanyl)ethane,"InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3",LJSQFQKUNVCTIA-UHFFFAOYSA-N,CCSCC,-1.4680248268,0.0640124133999999,2,G3,90.191,1.7594,28.672999999999988,5.0,1.0,0.0,1.0,2.0,32.0,0.0,0.0,0.0,0.0,0.0,37.95718739638461,2.19060968716425,11.119415478763749,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-3985,barium(2+) ion dichloride,InChI=1S/Ba.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2,PWHCIQQGOQTFAE-UHFFFAOYSA-L,O.O.[Cl-].[Cl-].[Ba++],0.0418928153,0.00557840105,2,G3,244.264,-8.0222,12.981599999999998,5.0,0.0,0.0,5.0,0.0,32.0,0.0,0.0,0.0,0.0,63.0,83.2123116801542,-0.0,7.609640474436813,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4040,"3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate","InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3",SZCWBURCISJFEZ-UHFFFAOYSA-N,CC(C)(CO)COC(=O)C(C)(C)CO,0.0682018165,0.0296763309,2,G3,204.266,0.5665999999999998,52.692600000000034,14.0,4.0,2.0,4.0,5.0,84.0,0.0,0.0,0.0,0.0,66.76,84.88726489134169,4.098442002267489,196.29867917997396,High,True
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,High,True
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,High,True
A-4049,methanethiol,"InChI=1S/CH4S/c1-2/h2H,1H3",LSDPWZHWYPCBBB-UHFFFAOYSA-N,CS,-0.3148794359,0.0899176001,2,G3,48.11000000000001,0.546,14.910000000000002,2.0,1.0,1.0,1.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,19.89431769123128,1.0,2.0,High,True
A-4055,potassium difluorodihydroxyboranuide,"InChI=1S/BF2H2O2.K/c2-1(3,4)5;/h4-5H;/q-1;+1",VRMTUNITGONABS-UHFFFAOYSA-N,[K+].O[B-](O)(F)F,-0.724347118,0.1789299664209986,4,G5,121.92,-3.6504,12.4076,6.0,2.0,2.0,6.0,0.0,32.0,0.0,0.0,0.0,0.0,40.46,76.04297620220316,0.0,27.019550008653876,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4100,prop-2-enal,"InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2",HGINCPLSRVDWNT-UHFFFAOYSA-N,C=CC=O,0.5693792548,0.2003103726,2,G3,56.064,0.3712999999999999,16.261,4.0,1.0,0.0,1.0,1.0,22.0,0.0,0.0,0.0,0.0,17.07,24.94105432448228,2.7320508075688776,24.264662506490403,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4130,"6-hydroxy-1,4-dihydropyrimidin-4-one","InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",DUFGYCAXVIUXIP-UHFFFAOYSA-N,OC1=CC(=O)NC=N1,-1.5871611222,0.2640271891625481,4,G5,112.088,-0.5245000000000002,26.5225,8.0,3.0,2.0,4.0,0.0,42.0,1.0,0.0,0.0,1.0,65.97999999999999,44.82645493362977,3.277417459528498,229.47996149735152,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4238,"4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile","InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)",UBPYILGKFZZVDX-UHFFFAOYSA-N,COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl,-4.8795513261000005,0.1839883926499994,2,G3,530.4560000000004,5.190380000000005,143.35569999999984,36.0,8.0,1.0,10.0,9.0,190.0,3.0,1.0,1.0,4.0,82.88,220.8076192908437,1.5708066366430866,1272.8949540436165,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4286,methoxyethene,"InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3",XJRBAMWJDBPFIM-UHFFFAOYSA-N,COC=C,-0.5310304973,0.02845242565,2,G3,58.080000000000005,0.7763,17.206,4.0,1.0,0.0,1.0,1.0,24.0,0.0,0.0,0.0,0.0,9.23,25.89307745394539,2.2968352619191386,17.24511249783653,High,True
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,High,True
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,High,True
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,High,True
A-4318,"4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride","InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H",ZUFQODAHGAHPFQ-UHFFFAOYSA-N,[H+].[Cl-].Cc1ncc(CO)c(CO)c1O,-0.1117125827999999,0.0705062913999999,2,G3,205.641,-2.803279999999999,43.59640000000002,13.0,4.0,3.0,5.0,2.0,74.0,1.0,0.0,0.0,1.0,73.58000000000001,83.76647032226629,0.0,296.160035168718,High,True
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,High,True
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,High,True
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,High,True
A-4325,"3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid","InChI=1S/C9H16N2O3/c1-6(2)7(8(12)13)11-5-3-4-10-9(11)14/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)",AFGBRTKUTJQHIP-UHFFFAOYSA-N,CC(C)C(N1CCCNC1=O)C(O)=O,-1.1028619258,0.0086132581855471,3,G5,200.238,0.5108999999999999,50.98350000000003,14.0,2.0,2.0,5.0,3.0,80.0,0.0,1.0,1.0,1.0,69.64000000000001,83.07993059556816,2.753993523721548,240.2115658823984,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4445,"3,5,5-trimethylcyclohex-2-en-1-one","InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",HJOVHMDZYOCNQW-UHFFFAOYSA-N,CC1=CC(=O)CC(C)(C)C1,-1.0613582209,0.0410933781,2,G3,138.20999999999998,2.3218000000000005,41.77900000000002,10.0,1.0,0.0,1.0,0.0,56.0,0.0,0.0,1.0,1.0,17.07,62.1248758573327,2.798154170206286,186.90494715593388,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4464,lithium(1+) ion hydroxide,InChI=1S/Li.H2O/h;1H2/q+1;/p-1,WMFOQBRAJBCJND-UHFFFAOYSA-M,[Li+].[OH-],0.6621234357,0.1843478395030743,3,G5,23.948,-3.1728,1.9358,2.0,1.0,0.0,2.0,0.0,8.0,0.0,0.0,0.0,0.0,30.0,25.14679671425051,0.0,2.0,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4592,benzene,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,UHOVQNZJYSORNB-UHFFFAOYSA-N,c1ccccc1,-1.6423088751,0.0118689234999999,2,G3,78.11399999999999,1.6866,26.441999999999997,6.0,0.0,0.0,0.0,0.0,30.0,1.0,0.0,0.0,1.0,0.0,37.43140311949697,3.000000000000001,71.96100505779535,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4620,"2,2-difluoroethanamine","InChI=1S/C2H5F2N/c3-2(4)1-5/h2H,1,5H2",OVRWUZYZECPJOB-UHFFFAOYSA-N,NCC(F)F,0.5225303771,0.0063405158999999,2,G3,81.065,0.2101999999999999,15.058400000000002,5.0,1.0,1.0,3.0,1.0,32.0,0.0,0.0,0.0,0.0,26.02,28.77515464509134,2.5395388613593908,21.60964047443681,High,True
A-4623,"[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate","InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3",LPTITAGPBXDDGR-UHFFFAOYSA-N,CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,-2.4153529113,0.11732354435,2,G3,390.3410000000002,-0.3673999999999986,83.72200000000004,27.0,11.0,0.0,11.0,6.0,152.0,0.0,1.0,1.0,1.0,140.73000000000002,154.6964334675096,3.285482321670223,599.1739454400771,High,True
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,High,True
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,High,True
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,High,True
A-4647,lithium(1+) ion fluoride,InChI=1S/FH.Li/h1H;/q;+1/p-1,PQXKHYXIUOZZFA-UHFFFAOYSA-M,[Li+].[F-],-1.2901015882,0.0138502539675255,3,G5,25.939,-5.992,0.0,2.0,0.0,0.0,2.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,24.39470625023717,0.0,2.0,High,True
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,High,True
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,High,True
A-4680,"3,4-dichlorobut-1-ene","InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2",XVEASTGLHPVZNA-UHFFFAOYSA-N,ClCC(Cl)C=C,-2.0555103791,0.2446618602933445,3,G5,124.998,2.0186,30.557999999999986,6.0,0.0,0.0,2.0,2.0,36.0,0.0,0.0,0.0,0.0,0.0,47.75100679259846,2.964900494759057,42.8127439131334,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4788,6'-methoxycinchonan-9-ol,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",LOUPRKONTZGTKE-LHHVKLHASA-N,COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,-2.8121429703,0.27642098435,2,G3,324.4240000000001,3.1732000000000014,95.02680000000004,24.0,4.0,1.0,4.0,4.0,126.0,2.0,3.0,3.0,5.0,45.59,142.3134262032049,1.6870853618182944,760.387301042531,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4819,trisodium hexafluoroalumanetriuide,InChI=1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6,REHXRBDMVPYGJX-UHFFFAOYSA-H,[F-].[F-].[F-].[F-].[F-].[F-].[Na+].[Na+].[Na+].[Al+3],-2.6988459025,0.1835038245758616,3,G5,209.94000000000003,-27.3448,5.754,10.0,0.0,0.0,10.0,0.0,48.0,0.0,0.0,0.0,0.0,0.0,131.85416740643248,-0.0,12.954618442383216,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4878,"methyl 2,6,6-trimethylcyclohex-2-ene-1-carboxylate","InChI=1S/C11H18O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h6,9H,5,7H2,1-4H3",NVAGRWXDIIKUBU-UHFFFAOYSA-N,COC(=O)C1C(=CCCC1(C)C)C,-2.9085159963,0.0693434431492034,3,G5,182.263,2.541900000000001,52.278000000000034,13.0,2.0,0.0,2.0,1.0,74.0,0.0,0.0,1.0,1.0,26.3,79.96830531563278,2.935804255759548,238.4748338741608,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-4953,"ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate","InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3",KYEZYLFPHRVFBF-UHFFFAOYSA-N,CCOC(=O)C1=C(C)C=CCC1(C)C,-3.411619706,0.0334233964935484,3,G5,194.274,2.852100000000001,56.87100000000004,14.0,2.0,0.0,2.0,2.0,78.0,0.0,0.0,1.0,1.0,26.3,85.64364439784514,3.012080570463277,295.44359014413885,High,True
A-4967,(5-amino-3-hydroxy-5-oxopentylidene)-dimethylazanium chloride,"InChI=1S/C7H14N2O2.ClH/c1-9(2)4-3-6(10)5-7(8)11;/h4,6,10H,3,5H2,1-2H3,(H-,8,11);1H",LTELZMDSXFWIGP-UHFFFAOYSA-N,[Cl-].C[N+](C)=CCC(O)CC(N)=O,0.5931295033,0.0061464840999999,2,G3,194.662,-4.040299999999997,42.607600000000005,12.0,2.0,2.0,5.0,4.0,72.0,0.0,0.0,0.0,0.0,66.33000000000001,78.48293748846656,0.0,166.7893110651069,High,True
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,Medium,False
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,Medium,False
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,Medium,False
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,Medium,False
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,Medium,False
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,Medium,False
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,Medium,False
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,Low,False
A-5077,"13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,13,14,15,16-dodecahydro-17H-cyclopenta[a]phenanthren-17-one (non-preferred name)","InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-18H,3-4,6-12H2,1-2H3/t16-,17-,18+,20+/m1/s1",PQMRKLSVUBRLLQ-XSYGEPLQSA-N,CC[C@]12CC[C@H]3[C@@H](CCC4=C3CC=C(C4)OC)[C@@H]1CCC2=O,-5.363817292,0.3412897940999997,2,G3,300.44200000000006,4.802600000000004,87.25500000000005,22.0,2.0,0.0,2.0,2.0,120.0,0.0,2.0,4.0,4.0,26.3,133.54568785243032,1.6254207288493987,556.0545526897456,Low,False
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,High,True
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,High,True
A-5127,"5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol","InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)",INVVMIXYILXINW-UHFFFAOYSA-N,CC1=CC(=O)N2NC=NC2=N1,-1.3471955313,0.0054011607999999,2,G3,150.14100000000002,-0.27398,38.34470000000001,11.0,4.0,1.0,5.0,0.0,56.0,2.0,0.0,0.0,2.0,63.05,61.70342524039397,3.024307136383608,441.02416352868136,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-5195,"1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione","InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2",OUPZKGBUJRBPGC-UHFFFAOYSA-N,O=C1N(CC2CO2)C(=O)N(CC3CO3)C(=O)N1CC4CO4,-1.495423095,0.0117405479,2,G3,297.267,-2.631899999999997,68.44200000000002,21.0,9.0,0.0,9.0,6.0,114.0,1.0,3.0,3.0,4.0,103.59,117.81244907975622,1.8082493753899795,604.5390164761754,High,True
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,High,True
A-5214,"(3S)-3-hydroxy-4,4-dimethyloxolan-2-one","InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3",SERHXTVXHNVDKA-UHFFFAOYSA-N,CC1(C)COC(=O)C1O,0.6515307225,0.1189869707291561,3,G5,130.143,-0.0696999999999999,30.746799999999983,9.0,3.0,1.0,3.0,0.0,52.0,0.0,1.0,1.0,1.0,46.53,53.62743152803001,2.7330923026721177,139.23839910900196,High,True
A-5217,aminoformonitrile,InChI=1S/CH2N2/c2-1-3/h2H2,XZMCDFZZKTWFGF-UHFFFAOYSA-N,NC#N,1.1245149893000002,0.0795561808293369,4,G5,42.041,-0.57382,9.8004,3.0,2.0,1.0,2.0,0.0,16.0,0.0,0.0,0.0,0.0,49.81,18.47172140631098,2.475534205527556,24.264662506490403,High,True
A-5225,"benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride","InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1",UREZNYTWGJKWBI-UHFFFAOYSA-M,[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,0.0729096485,0.0052619799999999,2,G3,448.0910000000002,3.0764000000000022,126.97540000000006,31.0,2.0,0.0,4.0,11.0,174.0,2.0,0.0,0.0,2.0,18.46,196.312617909872,4.804990568269088e-06,749.0559431822328,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-5283,"tris(tris(2-hydroxyethyl)azanium) 2-(cyanoamino)-5-{2-[4-({4-[2-(6,8-disulfonatonaphthalen-2-yl)diazen-1-yl]-2-methoxyphenyl}carbamoyl)phenyl]diazen-1-yl}-6-hydroxypyrimidin-4-olate","InChI=1S/C29H21N9O10S2.3C6H15NO3/c1-48-23-12-19(37-36-18-7-4-16-10-20(49(42,43)44)13-24(21(16)11-18)50(45,46)47)8-9-22(23)32-26(39)15-2-5-17(6-3-15)35-38-25-27(40)33-29(31-14-30)34-28(25)41;3*8-4-1-7(2-5-9)3-6-10/h2-13H,1H3,(H,32,39)(H,42,43,44)(H,45,46,47)(H3,31,33,34,40,41);3*8-10H,1-6H2",ZVINZNDATUGYAW-UHFFFAOYSA-N,COc1cc(ccc1NC(=O)c2ccc(cc2)N=Nc3c(O)nc(NC#N)nc3[O-])N=Nc4ccc5cc(cc(c5c4)[S]([O-])(=O)=O)[S]([O-])(=O)=O.OCC[NH+](CCO)CCO.OCC[NH+](CCO)CCO.OCC[NH+](CCO)CCO,-0.8216489824,0.0383533134499999,2,G3,1167.2440000000004,-5.253519999999999,278.4573999999996,80.0,27.0,15.0,33.0,28.0,440.0,5.0,0.0,0.0,5.0,502.45000000000016,459.3391954662948,5.90142794437508e-07,2902.905386773608,High,True
A-5285,"2,2'-diazene-1,2-diylbis(2-methylpropanimidamide) dihydrochloride","InChI=1S/C8H18N6.ClH/c1-7(2,5(9)10)13-14-8(3,4)6(11)12;/h1-4H3,(H3,9,10)(H3,11,12);1H",QMYCJCOPYOPWTI-UHFFFAOYSA-N,[H+].[Cl-].CC(C)(N=NC(C)(C)C(N)=N)C(N)=N,-0.1451393328,0.0102836936499999,2,G3,234.735,-2.0157599999999976,57.954200000000014,15.0,4.0,4.0,7.0,4.0,88.0,0.0,0.0,0.0,0.0,124.46,97.42899868769486,-8.44999845787529e-07,258.2531227130723,High,True
A-5291,hydrogen tetrachlorogolduide,InChI=1S/Au.4ClH.H3N/h;4*1H;1H3/q+3;;;;;/p-3,WPEJSSRSFRWYJB-UHFFFAOYSA-K,[NH4+].[Cl-].[Cl-].[Cl-].[Cl-].[Au+3],0.4889459304999999,0.01671187775,2,G3,356.818,-11.6103,5.9848,6.0,0.0,1.0,6.0,0.0,48.0,0.0,0.0,0.0,0.0,36.5,77.75000398734167,-0.0,7.509775004326936,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
A-5522,"14h-Benz[4,5]isoquino[2,1-a]perimidin-14-one",InChI=1S/C22H12N2O/c25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22/h1-12H,NIDFGXDXQKPZMA-UHFFFAOYSA-N,O=C1N2c3cccc4cccc(N=C2c5cccc6cccc1c56)c34,-7.204596088300001,0.1298186552999998,2,G3,320.35100000000006,4.7451000000000025,102.67200000000004,25.0,3.0,0.0,3.0,0.0,116.0,6.0,0.0,0.0,6.0,34.370000000000005,141.64690416270824,2.087508970018209,1501.1323639705454,Low,False
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,Low,False
A-5544,methane niobium,InChI=1S/CH4.Nb/h1H4;,CLOIETWQBJYMFR-UHFFFAOYSA-N,C.[Nb],-7.6358227076,0.3195796294649805,5,G5,108.949,0.6335999999999999,6.731,2.0,0.0,0.0,1.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,30.37265388112322,0.0,2.0,Low,False
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,Low,False
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,Low,False
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,Low,False
A-5678,"29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32 copper",InChI=1S/C32H16N8.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2,XCJYREBRNVKWGJ-UHFFFAOYSA-N,[Cu]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N=C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccccc4%10,-8.1584243143,0.3494850022000006,2,G3,576.0820000000002,4.848300000000004,155.33599999999973,41.0,8.0,0.0,9.0,0.0,195.0,6.0,0.0,4.0,10.0,84.02,238.3172078006436,1.4779748357709397,2289.558974856016,Low,False
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,Low,False
A-5736,Cholesterol,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",HVYWMOMLDIMFJA-DPAQBDIFSA-N,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,-7.1001953639,0.2452976819499999,2,G3,386.6640000000002,7.388700000000009,119.05280000000008,28.0,1.0,1.0,1.0,5.0,160.0,0.0,3.0,4.0,4.0,20.23,174.30905210803618,1.4894525128431004,591.069705945873,Low,False
A-5756,chromium (III) oxide,InChI=1S/2Cr.3O,QDOXWKRWXJOMAK-UHFFFAOYSA-N,O=[Cr]O[Cr]=O,-7.6862678201,0.2497669278737231,3,G5,151.989,-0.311,2.458,5.0,3.0,0.0,5.0,2.0,30.0,0.0,0.0,0.0,0.0,43.370000000000005,41.82867393360402,2.6531630746803305,34.1577218810798,Low,False
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,Low,False
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,Low,False
A-5803,"3-ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexane","InChI=1S/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3",HHBBIOLEJRWIGU-UHFFFAOYSA-N,CCOC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F,-7.2887340171,0.1022639812500001,2,G3,414.108,5.354500000000002,47.36299999999999,25.0,1.0,0.0,16.0,5.0,152.0,0.0,0.0,0.0,0.0,9.23,127.2553642164028,6.97859688554792,456.86437822436096,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
A-6048,"4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinolin-8-yl]-2,3-dihydro-1H-isoindole-1,3-dione","InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H",ZEHOVWPIGREOPO-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c2C(=O)C(c3ccc4cccc(N5C(=O)c6c(Cl)c(Cl)c(Cl)c(Cl)c6C5=O)c4n3)C(=O)c2c1Cl,-7.7273960926,0.2925133260000003,2,G3,693.9680000000001,9.425399999999996,157.24899999999994,40.0,5.0,0.0,14.0,2.0,200.0,4.0,0.0,2.0,6.0,84.41,264.0920041946632,1.5189352496094188,1847.0675413108424,Low,False
A-6075,Aluminum cobalt oxide,InChI=1S/2Al.2Co.5O/q2*+3;2*+2;5*-2,CRHLEZORXKQUEI-UHFFFAOYSA-N,[O--].[O--].[O--].[O--].[O--].[Al+3].[Al+3].[Co++].[Co++],-8.4010988426,0.3273137652548241,3,G5,251.825,-1.3605999999999998,14.940499999999998,9.0,0.0,0.0,9.0,0.0,54.0,0.0,0.0,0.0,0.0,142.5,95.1593378488741,-0.0,12.919684538544,Low,False
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,Low,False
B-6,estradiol,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",VOXZDWNPVJITMN-ZBRFXRBCSA-N,C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O,-4.8789,0.1900983559,2,G3,272.388,3.609200000000002,78.73060000000004,20.0,2.0,2.0,2.0,0.0,108.0,1.0,2.0,3.0,4.0,40.46,120.38168253606062,1.7111998765070122,538.2198018097884,Low,False
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,High,True
B-33,trichlorfon,"InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3",NFACJZMKEDPNKN-UHFFFAOYSA-N,CO[P](=O)(OC)C(O)C(Cl)(Cl)Cl,-0.3315,0.0980614886464383,3,G5,257.437,2.1609000000000003,47.92130000000002,12.0,4.0,1.0,8.0,3.0,74.0,0.0,0.0,0.0,0.0,55.760000000000005,85.22814067922201,4.657834605001849,183.2322192588714,High,True
B-46,metacil,"InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",HWGBHCRJGXAGEU-UHFFFAOYSA-N,CC1=CC(=O)NC(=S)N1,-2.4259,0.0050499999999999,2,G3,142.18300000000002,0.74091,36.9844,9.0,2.0,2.0,4.0,0.0,48.0,1.0,0.0,0.0,1.0,48.65,56.75594354303523,3.515622477176413,282.9743004823358,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
B-135,norethindrone,"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1",VIKNJXKGJWUCNN-XGXHKTLJSA-N,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C,-4.6271,0.0497743153999996,2,G3,298.426,3.4925000000000024,85.87580000000004,22.0,2.0,1.0,2.0,0.0,118.0,0.0,3.0,4.0,4.0,37.3,132.91520479916298,1.6520192857313454,583.0048893946201,Low,False
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,High,True
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,High,True
B-148,cytosine,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",OPTASPLRGRRNAP-UHFFFAOYSA-N,NC1=CC=NC(=O)N1,-1.1426,0.0086999999999999,2,G3,111.104,-0.6479000000000001,29.2701,8.0,3.0,2.0,4.0,0.0,42.0,1.0,0.0,0.0,1.0,71.77,45.37211187844647,3.277417459528498,228.72507399518807,High,True
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,Low,False
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,High,True
B-160,quinethazone,"InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)",AGMMTXLNIQSRCG-UHFFFAOYSA-N,CCC1NC(=O)c2cc(c(Cl)cc2N1)[S](N)(=O)=O,-3.2859,0.00705,2,G3,289.7440000000001,0.8788,67.99310000000001,18.0,4.0,3.0,8.0,2.0,98.0,1.0,0.0,1.0,2.0,101.29,109.55051970712348,2.5759478838468004,615.039073944342,High,True
B-169,propyne,"InChI=1S/C3H4/c1-3-2/h1H,2H3",MWWATHDPGQKSAR-UHFFFAOYSA-N,CC#C,-1.0417,0.3158500000000001,2,G3,40.065000000000005,0.6395,14.507,3.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,20.46836064848204,2.475534205527556,21.509775004326936,High,True
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,High,True
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,High,True
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,High,True
B-205,camphor,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3",DSSYKIVIOFKYAU-UHFFFAOYSA-N,CC1(C)C2CCC1(C)C(=O)C2,-1.9784,0.0674500169756489,5,G5,152.237,2.401700000000001,44.23600000000002,11.0,1.0,0.0,1.0,0.0,62.0,0.0,2.0,2.0,2.0,17.07,68.17358985038433,2.4741517243797517,216.91266689075215,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,Low,False
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,Low,False
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,High,True
B-282,cyclizine,"InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3",UVKZSORBKUEBAZ-UHFFFAOYSA-N,CN1CCN(CC1)C(c2ccccc2)c3ccccc3,-2.4255,0.44775,2,G3,266.38800000000003,3.0234000000000014,83.79700000000005,20.0,2.0,0.0,2.0,3.0,104.0,2.0,1.0,1.0,3.0,6.48,121.1919861988182,1.9195611561338584,476.1291903332024,High,True
B-291,riboflavin,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)",AUNGANRZJHBGPY-UHFFFAOYSA-N,Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2cc1C,-3.6478,0.0416782383931417,3,G5,376.36900000000014,-1.7235599999999989,95.6209,27.0,9.0,5.0,10.0,5.0,144.0,1.0,0.0,2.0,3.0,161.56,152.29232415746102,2.2752894120966243,1075.453994856704,High,True
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,High,True
B-320,hexabromobenzene,InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9,CAYGQBVSOZLICD-UHFFFAOYSA-N,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,-9.5374,0.1013000000000001,2,G3,551.49,6.261600000000001,72.642,12.0,0.0,0.0,6.0,0.0,66.0,1.0,0.0,0.0,1.0,0.0,120.6366887533451,3.603567451474548,226.30309024251744,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
B-337,"d-glycero-d-gulo-heptonic acid, .gamma.-lactone","InChI=1S/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2",VIVCRCODGMFTFY-UHFFFAOYSA-N,OCC(O)C(O)C1OC(=O)C(O)C1O,0.3348,0.0276,2,G3,208.166,-3.6523,40.993000000000016,14.0,7.0,5.0,7.0,3.0,82.0,0.0,1.0,1.0,1.0,127.45000000000002,79.16930865121067,2.65785076373889,218.0838499786226,High,True
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,High,True
B-395,2-methyltetrahydrofuran,"InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3",JWUJQDFVADABEY-UHFFFAOYSA-N,CC1CCCO1,0.2069,0.0816627345992174,3,G5,86.134,1.1853,24.64799999999999,6.0,1.0,0.0,1.0,0.0,36.0,0.0,1.0,1.0,1.0,9.23,38.30673356139363,2.184105569636068,37.20310343869659,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
B-553,metaldehyde (tetramer),"InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3",GKKDCARASOJPNG-UHFFFAOYSA-N,CC1OC(C)OC(C)OC(C)O1,-2.8997,0.0151499999999999,2,G3,176.212,1.4504,42.18800000000002,12.0,4.0,0.0,4.0,0.0,72.0,0.0,1.0,1.0,1.0,36.92,72.7421955931041,2.450052921667673,99.01955000865388,High,True
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,High,True
B-569,"piperazine, 2-methyl-","InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3",JOMNTHCQHJPVAZ-UHFFFAOYSA-N,CC1CNCCN1,0.6378,0.0510999999999999,2,G3,100.165,-0.4323000000000001,30.334399999999988,7.0,2.0,2.0,2.0,0.0,42.0,0.0,1.0,1.0,1.0,24.06,44.29291269910284,2.1229179499593664,48.041843979966416,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
B-714,"1,3,5,-trinitrohexahydro-1,3,5-triazine",InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2,XTFIVUDBNACUBN-UHFFFAOYSA-N,[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O,-3.5706,0.1035745816173713,3,G5,222.117,-1.6463999999999996,41.10120000000002,15.0,6.0,0.0,12.0,3.0,84.0,0.0,1.0,1.0,1.0,139.14,81.61214034190796,2.7681908301661284,251.6934821381869,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
B-821,2-thiouracil,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",ZEMGGZBWXRYJHK-UHFFFAOYSA-N,O=C1NC(=S)NC=C1,-2.2573,0.0078500000000001,2,G3,128.156,0.4324899999999999,32.247400000000006,8.0,2.0,2.0,4.0,0.0,42.0,1.0,0.0,0.0,1.0,48.65,50.39100142863863,3.5021170388304435,248.361953762075,High,True
B-835,"1,3-dioxolane-4,4-diacetic acid, 5-oxo-","InChI=1S/C7H8O7/c8-4(9)1-7(2-5(10)11)6(12)13-3-14-7/h1-3H2,(H,8,9)(H,10,11)",PXPMCAKTYKAROX-UHFFFAOYSA-N,OC(=O)CC1(CC(O)=O)OCOC1=O,-0.611,0.0095,2,G3,204.134,-0.7944999999999998,39.280600000000014,14.0,5.0,2.0,7.0,4.0,78.0,0.0,1.0,1.0,1.0,110.13,78.22319682421706,2.8308892123975444,265.7628977173992,High,True
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,High,True
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,High,True
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,Low,False
B-905,bromacil,"InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)",CTSLUCNDVMMDHG-UHFFFAOYSA-N,CCC(C)N1C(=O)NC(=C(Br)C1=O)C,-2.5057,0.00865,2,G3,261.119,1.57852,58.76170000000002,14.0,3.0,1.0,5.0,2.0,78.0,1.0,0.0,0.0,1.0,54.86,90.09597294569724,3.5290815358714664,447.1056682573318,High,True
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,High,True
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,High,True
B-939,ethisterone,"InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",CHNXZKVNWQUJIB-CEGNMAFCSA-N,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C,-5.6576,0.1973524648999998,2,G3,312.45300000000003,3.8826000000000023,90.49280000000005,23.0,2.0,1.0,2.0,0.0,124.0,0.0,3.0,4.0,4.0,37.3,139.2801469135596,1.7024099249747309,626.2430525943431,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
B-1098,dmtt (dazomet),"InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3",QAYICIQNSGETAS-UHFFFAOYSA-N,CN1CSC(=S)N(C)C1,-1.7331,0.1984499999999999,2,G3,162.283,0.7967,45.44900000000002,9.0,3.0,0.0,4.0,0.0,52.0,0.0,1.0,1.0,1.0,6.48,65.19474594486361,2.438362799199123,126.12640240679956,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,Low,False
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,Low,False
B-1262,potassium formate,"InChI=1S/CH2O2.K/c2-1-3;/h1H,(H,2,3);/q;+1/p-1",WFIZEGIEIOHZCP-UHFFFAOYSA-M,[K+].[O-]C=O,0.9288,0.0731632753499999,2,G3,84.115,-4.629899999999999,6.064,4.0,2.0,0.0,3.0,0.0,18.0,0.0,0.0,0.0,0.0,40.13,66.6175715754319,0.0,13.509775004326936,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
B-1569,medrogestone,"InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3",HCFSGRMEEXUOSS-UHFFFAOYSA-N,CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C,-5.2721,0.0389499999999998,2,G3,340.5070000000001,5.279700000000005,100.02100000000006,25.0,2.0,0.0,2.0,1.0,136.0,0.0,2.0,4.0,4.0,34.14,151.68849106615704,1.7971692588605246,713.6044349377288,Low,False
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
B-1642,galaxolide,"InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3",ONKNPOPIGWHAQC-UHFFFAOYSA-N,CC1COCc2cc3c(cc12)C(C)(C)C(C)C3(C)C,-5.1693,0.0538640750940969,5,G5,258.405,4.525200000000004,79.72900000000006,19.0,1.0,0.0,1.0,0.0,104.0,1.0,0.0,2.0,3.0,9.23,116.91259141470466,2.2452818094358897,524.7369751653058,Low,False
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,High,True
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,High,True
B-1708,chloridazon,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,NC1=C(Cl)C(=O)N(N=C1)c2ccccc2,-2.7436,0.0632000000000001,2,G3,221.647,1.4680999999999995,59.256400000000006,15.0,4.0,1.0,5.0,1.0,76.0,2.0,0.0,0.0,2.0,60.91,90.91089736639223,2.6602820094110218,536.1089189358535,High,True
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,High,True
B-1718,"thiocyanic acid, ammonium salt",InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3,SOIFLUNRINLCBN-UHFFFAOYSA-N,[NH4+].[S-]C#N,0.9178,0.1003391997,2,G3,76.12400000000001,0.3905799999999999,18.962800000000005,4.0,2.0,1.0,3.0,0.0,24.0,0.0,0.0,0.0,0.0,60.29,30.422647736646606,0.0,27.509775004326936,High,True
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,Low,False
B-1746,"2-furancarboxaldehyde, 5-(methoxymethyl)-","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3",ASHVULSQMDWKFO-UHFFFAOYSA-N,COCc1oc(C=O)cc1,-0.4992,0.23824786295,2,G3,140.13799999999998,1.2385,34.8085,10.0,3.0,0.0,3.0,3.0,54.0,1.0,0.0,0.0,1.0,39.44,58.59562605631426,2.677365428803547,214.38072508108667,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,Medium,False
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
B-2040,fuberidazole,"InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)",UYJUZNLFJAWNEZ-UHFFFAOYSA-N,[nH]1c2ccccc2nc1c3occc3,-3.414,0.0380000000000002,2,G3,184.198,2.8229000000000006,53.79570000000002,14.0,2.0,1.0,3.0,1.0,68.0,3.0,0.0,0.0,3.0,41.82,80.39329952333385,2.2440947752499047,518.4490170061054,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
B-2103,4-methyl-1-penten-3-ol,"InChI=1S/C6H12O/c1-4-6(7)5(2)3/h4-7H,1H2,2-3H3",SZKVYEHTIWILMA-UHFFFAOYSA-N,CC(C)C(O)C=C,-0.515,0.0075,2,G3,100.161,1.1893,31.041799999999984,7.0,1.0,1.0,1.0,2.0,42.0,0.0,0.0,0.0,0.0,20.23,44.668592319824334,3.329976597974793,57.20035947603792,High,True
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,High,True
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,High,True
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
B-2335,chlorine,InChI=1S/Cl2/c1-2,KZBUYRJDOAKODT-UHFFFAOYSA-N,ClCl,-1.0513,0.041342722474506,3,G5,70.906,1.379,11.706,2.0,0.0,0.0,2.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,22.57062952123243,1.0,0.0,High,True
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,High,True
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,Low,False
B-2370,methylcyclopentadienyl manganese,"InChI=1S/C6H7.3CO.Mn/c1-6-4-2-3-5-6;3*1-2;/h2-5H,1H3;;;;/q-1;;;;",IYSGJCJSRBFZSZ-UHFFFAOYSA-N,[Mn].C[c-]1cccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+],-3.8762,0.2312178762500001,2,G3,218.08999999999995,1.59889,38.560500000000005,13.0,0.0,0.0,4.0,0.0,69.0,1.0,0.0,0.0,1.0,59.7,88.13513969668425,-5.0844155509824586e-08,194.2441778322086,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
B-2512,metolazone,"InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)",AQCHWTWZEMGIFD-UHFFFAOYSA-N,CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)[S](N)(=O)=O,-3.783,0.0364999999999999,2,G3,365.8420000000001,2.7141199999999994,93.89840000000002,24.0,4.0,2.0,8.0,2.0,126.0,2.0,0.0,1.0,3.0,92.5,144.8175853997829,2.167413797290446,943.5789765253188,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
B-2649,"cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl","InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3",KVWWIYGFBYDJQC-UHFFFAOYSA-N,CCCCCC1C(CCC1=O)CC(=O)OC,-2.9076,0.1558983168999999,2,G3,226.31599999999997,2.725100000000001,61.996000000000045,16.0,3.0,0.0,3.0,6.0,92.0,0.0,1.0,1.0,1.0,43.370000000000005,97.54931467665402,2.42257678792301,247.5622615053392,High,True
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,High,True
B-2692,norflurazon,"InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3",NVGOPFQZYCNLDU-UHFFFAOYSA-N,CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F,-3.9548,0.0653657062652547,3,G5,303.671,2.946400000000001,69.3927,20.0,4.0,1.0,8.0,2.0,106.0,2.0,0.0,0.0,2.0,46.92,116.34735929055948,2.584858591083336,697.0773947833336,Medium,False
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,Low,False
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,High,True
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,High,True
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,Low,False
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,Low,False
B-2816,rovral (iprodione),"InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)",ONUFESLQCSAYKA-UHFFFAOYSA-N,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,-4.3757,0.01715,2,G3,330.17100000000005,2.880000000000001,79.71770000000004,21.0,3.0,1.0,8.0,2.0,112.0,1.0,1.0,1.0,2.0,69.72,131.1407950446534,2.279510120389649,598.4290902164757,Medium,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,Low,False
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,Low,False
B-2908,ipt (isoprothiolane),"InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3",UFHLMYOGRXOCSL-UHFFFAOYSA-N,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1,-3.7306,0.0246999999999999,2,G3,290.406,2.581200000000001,74.39800000000004,18.0,6.0,0.0,6.0,4.0,102.0,0.0,1.0,1.0,1.0,52.60000000000001,115.8545348103105,2.918164740548121,329.0889112034554,Medium,False
B-2926,cimetidine,"InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)",AQIXAKUUQRKLND-UHFFFAOYSA-N,CN=C(NCCSCc1nc[nH]c1C)NC#N,-1.4298,0.1593065284286868,4,G5,252.347,0.5974,69.59710000000001,17.0,4.0,3.0,7.0,5.0,92.0,1.0,0.0,0.0,1.0,88.88999999999999,104.9255428821442,2.1309410302229006,405.1737761568005,High,True
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
B-2988,triadimenol,"InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3",BAZVSMNPJJMILC-UHFFFAOYSA-N,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2,-3.3918,0.2891000000000001,2,G3,295.77,2.916100000000001,76.60080000000004,20.0,5.0,1.0,6.0,4.0,108.0,2.0,0.0,0.0,2.0,60.17,122.71607665843256,2.255633017608437,534.5467010238787,High,True
B-2992,dimethipin,"InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3",PHVNLLCAQHGNKU-UHFFFAOYSA-N,CC1=C(C)[S](=O)(=O)CC[S]1(=O)=O,-1.66,0.095,2,G3,210.27599999999995,0.0809999999999999,45.94760000000002,12.0,4.0,0.0,6.0,0.0,70.0,0.0,0.0,1.0,1.0,68.28,72.11932417767227,3.49765704262838,382.1685439087073,High,True
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,Low,False
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,High,True
B-2996,buthidazole,"InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3",SWMGXKSQWDSBKV-UHFFFAOYSA-N,CN1CC(O)N(C1=O)c2sc(nn2)C(C)(C)C,-1.8773,0.1386499999999999,2,G3,256.331,1.0258,65.12080000000003,17.0,5.0,1.0,7.0,1.0,94.0,1.0,1.0,1.0,2.0,69.56,103.86864487449634,2.293712697729707,439.7594517783737,High,True
B-3009,flurprimidol,"InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3",VEVZCONIUDBCDC-UHFFFAOYSA-N,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c2cncnc2,-3.4377,0.02885,2,G3,312.29099999999994,3.267100000000002,72.99380000000002,22.0,4.0,1.0,7.0,4.0,118.0,2.0,0.0,0.0,2.0,55.24,125.15688904991865,2.3833827606219,614.9347281236406,High,True
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,Low,False
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,Low,False
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,Medium,False
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,Low,False
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,High,True
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,Low,False
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,Low,False
B-3163,"benzoic acid, 2-[4,5-dihydro-4-methyl-4-(1-methy","InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)",TYIHVCIQMMTVHE-UHFFFAOYSA-N,COC(=O)c1cc(C)ccc1C2=NC(C)(C(C)C)C(=O)N2,-2.3262,0.1030999999999999,2,G3,288.347,2.07272,80.44120000000004,21.0,4.0,1.0,5.0,3.0,112.0,1.0,0.0,1.0,2.0,67.75999999999999,123.95676720899638,2.53534996818914,634.4093015647203,High,True
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,Low,False
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,High,True
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,Low,False
B-3260,imazamethabenz (isomer mix),"InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)",FFCCBBNQPIMUJI-UHFFFAOYSA-N,COC(=O)c1ccc(C)cc1C2=NC(C)(C(C)C)C(=O)N2,-2.4599,0.0740810517083971,3,G5,288.347,2.07272,80.44120000000004,21.0,4.0,1.0,5.0,3.0,112.0,1.0,0.0,1.0,2.0,67.75999999999999,123.95676720899638,2.550990471886427,634.4093015647204,High,True
B-3273,isoxaben,"InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)",PMHURSZHKKJGBM-UHFFFAOYSA-N,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,-5.3694,0.0752999999999999,2,G3,332.40000000000003,4.0218000000000025,91.93620000000006,24.0,5.0,1.0,6.0,7.0,130.0,2.0,0.0,0.0,2.0,73.59,141.67678464858872,2.271488099530214,682.544365262882,Low,False
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,Low,False
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,High,True
B-3363,flumetsulam,"InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3",RXCPQSJAVKGONC-UHFFFAOYSA-N,Cc1ccn2nc(nc2n1)[S](=O)(=O)Nc3c(F)cccc3F,-3.8248,0.2012105240999999,2,G3,325.3,1.51172,72.6855,22.0,6.0,1.0,10.0,3.0,114.0,3.0,0.0,0.0,3.0,89.25,123.24070622828984,2.045435299533405,950.5571106956236,Medium,False
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,High,True
B-3455,fluthiacet-methyl,"InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3",ZCNQYNHDVRPZIH-UHFFFAOYSA-N,COC(=O)CSc1cc(N=C2SC(=O)N3CCCCN23)c(F)cc1Cl,-5.6768,0.0615999999999998,2,G3,403.88800000000015,2.795100000000001,95.17600000000002,25.0,8.0,0.0,10.0,4.0,134.0,2.0,0.0,1.0,3.0,65.59,155.4291403173356,2.0012436268546563,935.0784048574064,Low,False
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,Low,False
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,High,True
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,Medium,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Medium,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,Medium,False
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,Low,False
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,Low,False
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,Low,False
B-3665,trimethylamine,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,GETQZCLCWQTVFV-UHFFFAOYSA-N,CN(C)C,1.1777,0.16885,2,G3,59.112,0.1777999999999999,19.611,4.0,1.0,0.0,1.0,0.0,26.0,0.0,0.0,0.0,0.0,3.24,27.228968926826138,2.3237900077244498,8.0,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
B-3824,methyl bromide,InChI=1S/CH3Br/c1-2/h1H3,GZUXJHMPEANEGY-UHFFFAOYSA-N,CBr,-0.7956,0.0372,2,G3,94.939,1.0111,14.851,2.0,0.0,0.0,1.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,22.606798633470916,1.0,2.0,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
B-3981,ethylenethiourea,"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",PDQAZBWRQCGBEV-UHFFFAOYSA-N,S=C1NCCN1,-0.7083,0.0683805882,2,G3,102.162,-0.5359000000000003,28.6034,6.0,1.0,2.0,3.0,0.0,34.0,0.0,1.0,1.0,1.0,24.06,41.9218087175145,2.3673518510178746,63.19344939991072,High,True
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,Medium,False
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,Medium,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,Medium,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,Medium,False
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
B-4225,molinate,"InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3",DEDOPGXGGQYYMW-UHFFFAOYSA-N,CCSC(=O)N1CCCCCC1,-2.2858,0.0421,2,G3,187.30799999999996,2.735500000000001,53.56900000000003,12.0,2.0,0.0,3.0,1.0,70.0,0.0,1.0,1.0,1.0,20.31,78.69742258508556,2.3197705033828684,141.4639615981846,High,True
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,High,True
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,Low,False
B-4238,salithion,"InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3",OUNSASXJZHBGAI-UHFFFAOYSA-N,CO[P]1(=S)OCc2ccccc2O1,-3.5714,0.0643,2,G3,216.198,2.466500000000001,53.15300000000003,13.0,4.0,0.0,5.0,1.0,70.0,1.0,0.0,1.0,2.0,27.69,81.87601998649455,2.3475283098099338,366.1617012629048,High,True
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,Low,False
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,High,True
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,High,True
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,Medium,False
B-4269,dimethyl disulfide,InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,WQOXQRCZOLPYPM-UHFFFAOYSA-N,CSSC,-1.4969,0.042010841462471,3,G5,94.204,1.6274,27.029999999999998,4.0,2.0,0.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,34.7503752793063,1.9747448713915892,6.0,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,Medium,False
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,High,True
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,High,True
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,Low,False
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,High,True
B-4379,propargite,"InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3",ZYHMJXZULPZUED-UHFFFAOYSA-N,CC(C)(C)c1ccc(OC2CCCCC2O[S](=O)OCC#C)cc1,-5.8457,0.1832623901499999,2,G3,350.4800000000001,3.919200000000004,95.82640000000004,24.0,4.0,0.0,5.0,6.0,132.0,1.0,1.0,1.0,2.0,44.760000000000005,147.30194248919548,1.9762330395093344,582.8697304336721,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
B-4418,hexamethylmelamine,InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3,UUVWYPNAQBNQJQ-UHFFFAOYSA-N,CN(C)c1nc(nc(n1)N(C)C)N(C)C,-3.3638,0.0080999999999999,2,G3,210.285,0.0696000000000001,62.80800000000004,15.0,6.0,0.0,6.0,3.0,84.0,1.0,0.0,0.0,1.0,48.39000000000001,90.55950075932626,3.200818079145856,268.63201166582786,High,True
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,High,True
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
B-4453,maleic hydrazide,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",BGRDGMRNKXEXQD-UHFFFAOYSA-N,O=C1NNC(=O)C=C1,-1.2714,0.1593,2,G3,112.08799999999998,-0.9368000000000004,27.6834,8.0,2.0,2.0,4.0,0.0,42.0,1.0,0.0,0.0,1.0,65.72,44.16219684988224,3.436467025586168,219.36195376207493,High,True
B-4459,chloramphenicol,"InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)",WIIZWVCIJKGZOK-UHFFFAOYSA-N,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O,-2.1114,0.436462537529473,3,G5,323.13200000000006,0.909,72.56670000000003,20.0,5.0,3.0,9.0,6.0,110.0,1.0,0.0,0.0,1.0,112.70000000000002,123.815473655787,2.821158149823159,480.2067575330304,High,True
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,High,True
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,Medium,False
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,Medium,False
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,High,True
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,High,True
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,High,True
B-4495,allopurinol,"InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",OFCNXPDARWKPPY-UHFFFAOYSA-N,O=C1N=CN=C2NNC=C12,-2.3788,0.075754926499132,3,G5,136.11399999999998,-0.4022000000000001,33.6254,10.0,3.0,2.0,5.0,0.0,50.0,0.0,0.0,2.0,2.0,74.43,55.465602237998894,2.9295862435831603,362.1908003330719,High,True
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,High,True
B-4507,trimethoprim,"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",IEDVJHCEMCRBQM-UHFFFAOYSA-N,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,-2.8608,0.0446000000000001,2,G3,290.32300000000004,1.2575999999999998,79.76080000000003,21.0,7.0,2.0,7.0,5.0,112.0,2.0,0.0,0.0,2.0,105.51,122.40797882758652,2.3975621374281344,621.1065134129683,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
B-4571,progesterone,"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",RJKFOVLPORLFTN-LEKSSAKUSA-N,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,-4.5526,0.0222359889999999,2,G3,314.46900000000005,4.723500000000005,90.88100000000006,23.0,2.0,0.0,2.0,1.0,126.0,0.0,3.0,4.0,4.0,34.14,139.6482098695481,1.6696033124820626,588.6489897976311,Low,False
B-4573,testosterone,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",MUMGGOZAMZWBJJ-DYKIIFRCSA-N,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,-4.0908,0.4936124465500002,2,G3,288.431,3.879200000000003,82.71680000000005,21.0,2.0,1.0,2.0,0.0,116.0,0.0,3.0,4.0,4.0,37.3,127.55103729290713,1.6883496404253646,507.69574308017087,Medium,False
B-4574,androstenedione,"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1",AEMFNILZOJDQLW-QAGGRKNESA-N,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O,-3.6949,0.0287240883000001,2,G3,286.415,4.087400000000003,81.71700000000004,21.0,2.0,0.0,2.0,0.0,114.0,0.0,3.0,4.0,4.0,34.14,126.91832564075489,1.703811290891583,545.7696078462164,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,Medium,False
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
C-18,alpha-terpineol,"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3",WUOACPNHFRMFPN-UHFFFAOYSA-N,CC1=CCC(CC1)C(C)(C)O,-1.91,0.0091999999999999,2,G3,154.253,2.5037000000000007,47.39580000000002,11.0,1.0,1.0,1.0,1.0,64.0,0.0,0.0,1.0,1.0,20.23,69.12252962388156,2.5385757360885064,162.20181564730422,High,True
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,High,True
C-31,"1,3-diethyl-2-thiourea;  n,n'-diethylthiourea","InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)",FLVIGYVXZHLUHP-UHFFFAOYSA-N,CCNC(=S)NCC,-1.46,0.4809563618499999,2,G3,132.232,0.4903,39.95140000000001,8.0,1.0,2.0,3.0,2.0,48.0,0.0,0.0,0.0,0.0,24.06,55.65752409983694,3.0551722039096187,64.82892142331043,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
C-169,cymoxanil,"InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+",XERJKGMBORTKEO-VZUCSPMQSA-N,CCNC(=O)NC(=O)C(=N/OC)/C#N,-2.3,0.0238500000000001,2,G3,198.182,-0.6419199999999998,47.27240000000002,14.0,5.0,2.0,7.0,3.0,76.0,0.0,0.0,0.0,0.0,103.58,80.7071581778265,4.27225609702679,291.800257684424,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
C-225,acephate;  orthene,"InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)",YASYVMFAVPKPKE-UHFFFAOYSA-N,CO[P](=O)(NC(C)=O)SC,0.54,0.05495,2,G3,183.169,1.24,41.94720000000002,10.0,4.0,1.0,6.0,3.0,60.0,0.0,0.0,0.0,0.0,55.4,63.96318106664046,4.0741188846199865,163.8856389575664,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
C-273,norethindrone;  norethisterone,"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3",VIKNJXKGJWUCNN-UHFFFAOYSA-N,CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,-4.63,0.157480157480236,3,G5,298.426,3.4925000000000024,85.87580000000004,22.0,2.0,1.0,2.0,0.0,118.0,0.0,3.0,4.0,4.0,37.3,132.91520479916298,1.6520192857313454,583.0048893946201,Low,False
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,High,True
C-287,chlordimeform,"InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3",STUSTWKEFDQFFZ-UHFFFAOYSA-N,CN(C)C=NC1=C(C)C=C(Cl)C=C1,-2.88,0.0087999999999999,2,G3,196.681,2.8698200000000016,58.028000000000034,13.0,1.0,0.0,3.0,2.0,70.0,1.0,0.0,0.0,1.0,15.6,83.84959396002857,2.8972050907216187,318.70082633507934,High,True
C-302,"androstenedione;  androst-4-ene-3,17-dione","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3",AEMFNILZOJDQLW-UHFFFAOYSA-N,CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O,-3.7,0.0050000000000001,2,G3,286.415,4.087400000000003,81.71700000000004,21.0,2.0,0.0,2.0,0.0,114.0,0.0,3.0,4.0,4.0,34.14,126.91832564075489,1.703811290891583,545.7696078462164,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,Medium,False
C-382,chenodeoxycholic  acid;  chenodiol,"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)",RUDATBOHQWOJDD-UHFFFAOYSA-N,CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,-4.57,0.4915790882452181,4,G5,392.5800000000002,4.477900000000004,108.64740000000008,28.0,3.0,3.0,4.0,4.0,160.0,0.0,4.0,4.0,4.0,77.76,169.65381840146642,1.5548220176091474,605.412568486979,Low,False
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,Medium,False
C-406,triforine,"InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)",RROQIUMZODEXOR-UHFFFAOYSA-N,ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl,-4.16,0.0150000000000001,2,G3,434.966,1.4885999999999997,89.70140000000002,22.0,4.0,2.0,12.0,6.0,128.0,0.0,1.0,1.0,1.0,64.68,157.77993217287025,2.715463548997536,344.5934897520126,Medium,False
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,High,True
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,High,True
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,High,True
C-420,cholic  acid,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)",BHQCQFFYRZLCQQ-UHFFFAOYSA-N,CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,-3.63,0.1299999999999999,2,G3,408.5790000000002,3.4487000000000023,110.03720000000008,29.0,4.0,4.0,5.0,4.0,166.0,0.0,4.0,4.0,4.0,97.99,174.44805215366245,1.6063269488351186,636.7605586006101,High,True
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,Low,False
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,High,True
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,High,True
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,Medium,False
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,Low,False
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,Low,False
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,High,True
C-495,17-beta-estradiol,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3",VOXZDWNPVJITMN-UHFFFAOYSA-N,CC12CCC3C(CCC4=CC(=CC=C34)O)C1CCC2O,-4.83,0.1,2,G3,272.388,3.609200000000002,78.73060000000004,20.0,2.0,2.0,2.0,0.0,108.0,1.0,2.0,3.0,4.0,40.46,120.38168253606062,1.7111998765070122,538.2198018097886,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
C-542,ethinyl  estradiol,"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3",BFPYWIDHMRZLRN-UHFFFAOYSA-N,CC12CCC3C(CCC4=CC(=CC=C34)O)C1CCC2(O)C#C,-4.47,0.0849999999999999,2,G3,296.41,3.612600000000002,86.50660000000003,22.0,2.0,2.0,2.0,0.0,116.0,1.0,2.0,3.0,4.0,40.46,132.1107921567131,1.7217049645427582,658.1613573389167,Medium,False
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,Low,False
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,High,True
C-554,metoclopramide,"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",TTWJBBZEZQICBI-UHFFFAOYSA-N,CCN(CC)CCNC(=O)C1=CC(=C(N)C=C1OC)Cl,-3.18,0.1949999999999998,2,G3,299.802,2.0024,82.53760000000004,20.0,4.0,2.0,6.0,7.0,112.0,1.0,0.0,0.0,1.0,67.59,124.57886014192626,2.6993698551050787,461.97739235477394,High,True
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,High,True
C-559,deoxycorticosterone  acetate,"InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3",VPGRYOFKCNULNK-UHFFFAOYSA-N,CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,-4.97,0.1699999999999999,2,G3,372.5050000000002,4.266700000000004,101.84000000000006,27.0,4.0,0.0,4.0,3.0,148.0,0.0,3.0,4.0,4.0,60.440000000000005,161.65316142789197,1.5550748620254948,707.1669090421246,Low,False
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,High,True
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,Medium,False
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,High,True
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,Medium,False
C-609,hydrocortisone  acetate,"InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3",ALEXXDVDDISNDU-UHFFFAOYSA-N,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C,-4.61,0.1349999999999998,2,G3,404.5030000000002,2.3524000000000003,104.68960000000006,29.0,6.0,2.0,6.0,3.0,160.0,0.0,3.0,4.0,4.0,100.90000000000002,171.24162893228396,1.6546195138211754,786.2375645587604,Low,False
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,High,True
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,Low,False
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,Low,False
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,High,True
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,Low,False
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,High,True
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,High,True
C-662,ethofumesate,"InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3",IRCMYGHHKLLGHV-UHFFFAOYSA-N,CCOC1OC2=CC=C(O[S](C)(=O)=O)C=C2C1(C)C,-3.42,0.1689499999999999,2,G3,286.34900000000005,2.0576,70.98180000000004,19.0,5.0,0.0,6.0,4.0,106.0,1.0,0.0,1.0,2.0,61.830000000000005,113.15520471310924,2.35134855053488,576.6964147011811,High,True
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,High,True
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,Medium,False
C-676,triamcinolone  acetonide,"InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3",YNDXUCZADRHECN-UHFFFAOYSA-N,CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO,-4.31,0.2993697082575693,3,G5,434.50400000000025,2.4188000000000005,108.59860000000003,31.0,6.0,2.0,7.0,2.0,170.0,0.0,4.0,5.0,5.0,93.06000000000002,181.0286953933564,1.6368996691130526,925.030308713443,Medium,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Medium,False
C-753,carbamazepine,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,NC(=O)N1C2=C(C=CC=C2)C=CC3=C1C=CC=C3,-3.29,0.1407485069981996,3,G5,236.274,3.3872000000000018,73.53440000000003,18.0,1.0,1.0,3.0,0.0,88.0,2.0,0.0,1.0,3.0,46.330000000000005,105.1491359502972,2.305250789577584,596.9467906495954,High,True
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,Low,False
C-771,fentanyl,"InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3",PJMPHNIQZUBGLI-UHFFFAOYSA-N,CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,-3.82,0.2970499999999998,2,G3,336.479,4.136700000000003,103.82700000000006,25.0,2.0,0.0,3.0,6.0,132.0,2.0,1.0,1.0,3.0,23.550000000000004,150.81327675644835,1.567632131858489,648.2421416714782,Medium,False
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,Low,False
C-783,benomyl,"InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)",RIOXQFHNBCKOKP-UHFFFAOYSA-N,CCCCNC(=O)[N]1C(=NC2=C1C=CC=C2)NC(=O)OC,-4.86,0.0115499999999997,2,G3,290.32300000000004,2.5724,79.46540000000003,21.0,5.0,2.0,7.0,4.0,112.0,2.0,0.0,0.0,2.0,85.25000000000001,121.8427561373751,2.3502170049464204,650.7065804079459,Low,False
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,Low,False
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,Medium,False
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,Low,False
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,High,True
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,High,True
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,Low,False
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,Low,False
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,Medium,False
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,Medium,False
C-945,mebendazole,"InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)",OPXLLQIJSORQAM-UHFFFAOYSA-N,COC(=O)NC1=NC2=CC(=CC=C2[NH]1)C(=O)C3=CC=CC=C3,-3.88,0.1313999999999999,2,G3,295.298,2.972200000000001,81.99590000000002,22.0,4.0,2.0,6.0,3.0,110.0,3.0,0.0,0.0,3.0,84.07999999999998,125.68024821564931,1.9260874098713097,840.2231332611786,Medium,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
C-976,chlorothiazide,"InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)",JBMKAUGHUNFTOL-UHFFFAOYSA-N,N[S](=O)(=O)C1=CC2=C(C=C1Cl)N=CN[S]2(=O)=O,-2.92,0.0630000000000001,2,G3,295.72900000000004,-0.0608999999999999,61.2987,17.0,5.0,2.0,10.0,1.0,92.0,1.0,0.0,1.0,2.0,118.69,102.40040745855704,2.84659666427789,723.7308563894459,High,True
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,Low,False
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,Low,False
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,Medium,False
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,Low,False
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,Medium,False
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,High,True
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,Low,False
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,Low,False
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,Low,False
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,Low,False
C-1038,rotenone,"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3",JUVIOZPCNVVQFO-UHFFFAOYSA-N,COC1=CC2=C(C=C1OC)C3C(CO2)OC4=C(C=CC5=C4CC(O5)C(C)=C)C3=O,-4.47,0.0249999999999999,2,G3,394.4230000000002,3.703300000000002,105.90450000000008,29.0,6.0,0.0,6.0,3.0,150.0,2.0,0.0,3.0,5.0,63.220000000000006,168.5250123387299,1.5816249271358416,1040.1489593987324,Medium,False
C-1045,trichlormethiazide with crystal form i,"InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)",LMJSLTNSBFUCMU-UHFFFAOYSA-N,N[S](=O)(=O)C1=C(Cl)C=C2NC(N[S](=O)(=O)C2=C1)C(Cl)Cl,-3.18,0.3499259477216413,3,G5,380.662,0.8210000000000002,76.05140000000002,20.0,5.0,3.0,12.0,2.0,112.0,1.0,0.0,1.0,2.0,118.36,130.02642172446494,2.674326651539072,763.4169308306105,High,True
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,Medium,False
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,Low,False
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,Low,False
C-1071,etoposide,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3",VJJPUSNTGOMMGY-UHFFFAOYSA-N,COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(OC4OC5COC(C)OC5C(O)C4O)C6=C2C=C7OCOC7=C6,-3.47,0.0504999999999999,2,G3,588.5620000000001,1.3385999999999991,138.34539999999996,42.0,13.0,3.0,13.0,5.0,226.0,2.0,3.0,5.0,7.0,160.83,240.22948792485093,1.3182370054389008,1352.5325604550394,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
C-1216,"minoxidil;  2,4-diamino-6-piperidinopyrimidine 3-oxide","InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)",ZFMITUMMTDLWHR-UHFFFAOYSA-N,NC1=[N+]([O-])C(=NC(=C1)N2CCCCC2)N,-1.94,0.02,2,G3,209.25299999999996,-0.1303000000000006,58.08580000000002,15.0,5.0,2.0,6.0,1.0,82.0,1.0,1.0,1.0,2.0,95.11,88.08743730234193,2.2740250949268805,338.5154908716173,High,True
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,High,True
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,High,True
C-1292,flurochloridone,"InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2",OQZCSNDVOWYALR-UHFFFAOYSA-N,FC(F)(F)C1=CC=CC(=C1)N2CC(CCl)C(Cl)C2=O,-4.05,0.0504999999999999,2,G3,312.118,3.514400000000002,67.64800000000002,19.0,1.0,0.0,7.0,2.0,104.0,1.0,1.0,1.0,2.0,20.31,117.63971908513656,2.3072800688729163,492.107994155014,Medium,False
C-1305,"morphine;  7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol","InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3",BQJCRHHNABKAKU-UHFFFAOYSA-N,CN1CCC23C4OC5=C(O)C=CC(=C25)CC1C3C=CC4O,-3.15,0.0758653778449401,3,G5,285.343,1.1981,77.57660000000003,21.0,4.0,2.0,4.0,0.0,110.0,1.0,1.0,4.0,5.0,52.93000000000001,123.19468513566076,1.844525446747567,670.2442212037415,High,True
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,High,True
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,Low,False
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,Low,False
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,Medium,False
C-1407,"triazoxide;  7-chloro-3-(1h-imidazol-1-yl)-1,2,4-benzotriazine 1-oxide",InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H,IQGKIPDJXCAMSM-UHFFFAOYSA-N,[O-][N+]1=NC(=NC2=C1C=C(Cl)C=C2)[N]3C=CN=C3,-3.63,0.1162,2,G3,247.64500000000004,1.1022999999999998,60.63000000000002,17.0,5.0,0.0,7.0,1.0,84.0,3.0,0.0,0.0,3.0,70.53999999999999,100.69784922224758,2.2791496359258745,682.4790472414079,High,True
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,High,True
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,High,True
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,Low,False
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,Low,False
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,Low,False
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,Low,False
C-1514,difenoconazole,"InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3",BQYJATMQXGBDHF-UHFFFAOYSA-N,CC1COC(C[N]2C=NC=N2)(O1)C3=C(Cl)C=C(OC4=CC=C(Cl)C=C4)C=C3,-4.91,0.2386500000000002,2,G3,406.2690000000001,4.665500000000004,101.17700000000002,27.0,6.0,0.0,8.0,5.0,140.0,3.0,1.0,1.0,4.0,58.400000000000006,166.1385205302702,1.6193497515069293,918.4591276990244,Low,False
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,High,True
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,High,True
C-1546,"(e)-1,2-diiodoethene;  1,2-diiodoethylene (trans)",InChI=1S/C2H2I2/c3-1-2-4/h1-2H/b2-1+,CVOGMKGEVNGRSK-OWOJBTEDSA-N,I\C=C\I,-3.22,0.0283499999999998,2,G3,279.846,2.3276000000000003,37.18000000000001,4.0,0.0,0.0,2.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,52.938266352129176,2.549193338482967,19.219280948873624,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
C-1582,"shikimic  acid;  1-carboxy-3,4,5-trihydroxy-1-cyclohexene","InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)",JXOHGGNKMLTUBP-UHFFFAOYSA-N,OC1CC(=CC(O)C1O)C(O)=O,0.01,0.0373999999999999,2,G3,174.15199999999996,-1.5162000000000004,38.3562,12.0,4.0,4.0,5.0,1.0,68.0,0.0,0.0,1.0,1.0,97.99,68.57192663732351,2.8094499558698964,221.83662511442932,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
C-1696,imidazole-2-sulfonic acid,"InChI=1S/C3H4N2O3S/c6-9(7,8)3-4-1-2-5-3/h1-2H,(H,4,5)(H,6,7,8)",LYLDIIUFTYRPPK-UHFFFAOYSA-N,O[S](=O)(=O)C1=NC=C[NH]1,-0.3,0.1130999999999999,2,G3,148.143,-0.3435999999999998,28.4023,9.0,3.0,2.0,6.0,1.0,50.0,1.0,0.0,0.0,1.0,83.04999999999998,51.48884753149841,3.200427888623847,274.0163218226503,High,True
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,High,True
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,High,True
C-1745,"prasterone  acetate;  dehydroepiandrosterone  acetate; prasterone acetate; 5,6-dehydroisoandrosterone acetate","InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3",NCMZQTLCXHGLOK-UHFFFAOYSA-N,CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1,-4.53,0.0350000000000001,2,G3,330.4680000000001,4.450000000000004,92.26400000000004,24.0,3.0,0.0,3.0,1.0,132.0,0.0,3.0,4.0,4.0,43.370000000000005,144.76175509905497,1.5973719061421665,606.2051148204893,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
C-1908,mepivacaine,"InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)",INWLQCZOYSRPNW-UHFFFAOYSA-N,CN1CCCCC1C(=O)NC2=C(C)C=CC=C2C,-1.99,0.22175,2,G3,246.354,2.7262400000000007,74.81470000000004,18.0,2.0,1.0,3.0,2.0,98.0,1.0,1.0,1.0,2.0,32.34,109.1812689493924,2.109479849231336,421.869783860833,High,True
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,High,True
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,High,True
C-1959,equilin,"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3",WKRLQDKEXYKHJB-UHFFFAOYSA-N,CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O,-4.99,0.145,2,G3,268.356,3.7375000000000025,77.70680000000003,20.0,2.0,1.0,2.0,0.0,104.0,1.0,2.0,3.0,4.0,37.3,119.05936785172412,1.7742382229521887,628.3054350603156,Low,False
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,Low,False
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,High,True
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,High,True
C-2134,equilenin,"InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3",PDRGHUMCVRDZLQ-UHFFFAOYSA-N,CC12CCC3=C(C=CC4=C3C=CC(=C4)O)C1CCC2=O,-4.96,0.1417999999999999,2,G3,266.34,3.9444000000000026,79.02280000000003,20.0,2.0,1.0,2.0,0.0,102.0,2.0,1.0,2.0,4.0,37.3,117.9766981115864,1.949840715303168,731.5207964175199,Low,False
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,Medium,False
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,Low,False
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,High,True
C-2304,imazaquine,"InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)",CABMTIJINOIHOD-UHFFFAOYSA-N,CC(C)C1(C)N=C(NC1=O)C2=NC3=C(C=CC=C3)C=C2C(O)=O,-3.72,0.0905000000000002,2,G3,311.34100000000007,2.2241,86.62500000000006,23.0,4.0,2.0,6.0,3.0,118.0,2.0,0.0,1.0,3.0,91.65,132.80888401557405,2.2157870607489283,857.2824566629206,Medium,False
C-2376,brucine * 4 h2o,"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3",RRKTZKIUPZVBMF-UHFFFAOYSA-N,COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45,-2.79,0.3500000000000001,2,G3,394.4710000000001,2.1097,106.51300000000002,29.0,5.0,0.0,6.0,2.0,152.0,1.0,4.0,6.0,7.0,51.24,169.93265423985082,1.521933594875605,973.869675469949,High,True
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,Low,False
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,Low,False
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,High,True
C-2493,indapamide;  1-(3-aminosulfonyl-4-chloro)benzoylamino-2-methylindoline,"InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)",NDDAHWYSQHTHNT-UHFFFAOYSA-N,CC1CC2=C(C=CC=C2)N1NC(=O)C3=CC(=C(Cl)C=C3)[S](N)(=O)=O,-3.79,0.1019999999999998,2,G3,365.842,2.0834,92.37840000000004,24.0,4.0,2.0,8.0,3.0,126.0,2.0,0.0,1.0,3.0,92.5,144.78772142001787,1.8885490887958856,914.5336968480624,Medium,False
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,Medium,False
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,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,Low,False
D-277,metribuzin,"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3",FOXFZRUHNHCZPX-UHFFFAOYSA-N,CSC1=NN=C(C(=O)N1N)C(C)(C)C,-2.245,0.0323999999999999,2,G3,214.294,0.3714999999999997,56.923400000000015,14.0,6.0,1.0,6.0,1.0,78.0,1.0,0.0,0.0,1.0,73.8,86.68814153197627,3.397091200228207,393.3082446563218,High,True
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,Medium,False
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,Low,False
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,High,True
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,Low,False
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,Low,False
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,High,True
D-1335,androsterone,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1",QGXBDMJGAMFCBF-HLUDHZFRSA-N,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O,-4.402,0.0090500000000002,2,G3,290.447,3.959100000000003,82.74080000000006,21.0,2.0,1.0,2.0,0.0,118.0,0.0,4.0,4.0,4.0,37.3,128.24064032509136,1.6375393766570927,458.4827066363416,Medium,False
D-1336,prasterone,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1",FMGSKLZLMKYGDP-USOAJAOKSA-N,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O,-4.122,0.2445643297486792,3,G5,288.43100000000004,3.879200000000002,82.71680000000005,21.0,2.0,1.0,2.0,0.0,116.0,0.0,3.0,4.0,4.0,37.3,127.55103729290713,1.692354659363723,507.69574308017087,Medium,False
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,High,True
D-1365,"ethene, chloro-","InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",BZHJMEDXRYGGRV-UHFFFAOYSA-N,ClC=C,-1.36,0.3696650174867361,3,G5,62.499,1.3687,16.05,3.0,0.0,0.0,1.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,24.71785633692358,2.1874960973678963,10.264662506490405,High,True
D-1366,fluoroethene,"InChI=1S/C2H3F/c1-2-3/h2H,1H2",XUCNUKMRBVNAPB-UHFFFAOYSA-N,FC=C,-0.276,0.13829166745,2,G3,46.044,1.0994000000000002,11.305,3.0,0.0,0.0,1.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,18.580125512968134,2.1874960973678963,10.264662506490405,High,True
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,High,True
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,High,True
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,High,True
D-1405,terpin,"InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3",RBNWAMSGVWEHFP-UHFFFAOYSA-N,CC(C)(O)C1CCC(C)(O)CC1,-1.634,0.411081186898917,3,G5,172.26799999999997,1.6985,48.87960000000003,12.0,2.0,2.0,2.0,1.0,72.0,0.0,1.0,1.0,1.0,40.46,74.6063664082618,2.4688639790107176,145.71173956630955,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
D-1523,divinyl ether,"InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2",QYKIQEUNHZKYBP-UHFFFAOYSA-N,C=COC=C,-1.261,0.1506499999999999,2,G3,70.09100000000001,1.29,21.478999999999992,5.0,1.0,0.0,1.0,2.0,28.0,0.0,0.0,0.0,0.0,9.23,31.568416536157745,2.6531630746803305,32.912609383243264,High,True
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,High,True
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,High,True
D-1546,octafluorocyclobutane,"InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10",BCCOBQSFUDVTJQ-UHFFFAOYSA-N,FC1(F)C(F)(F)C(F)(F)C1(F)F,-3.638,0.1448,2,G3,200.028,2.5412,19.788000000000004,12.0,0.0,0.0,8.0,0.0,72.0,0.0,1.0,1.0,1.0,0.0,60.152529440900025,3.159591794226542,151.0977500432694,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,Medium,False
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,High,True
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,Medium,False
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,Medium,False
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,High,True
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,Low,False
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,Low,False
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,Medium,False
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,High,True
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,High,True
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,High,True
D-2053,butamifos,"InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21)",OEYOMNZEMCPTKN-UHFFFAOYSA-N,CCO[P](=S)(NC(C)CC)Oc1cc(C)ccc1[N+]([O-])=O,-4.814,0.0420500000000001,2,G3,332.3620000000001,3.931120000000004,87.26110000000004,21.0,5.0,1.0,8.0,8.0,118.0,1.0,0.0,0.0,1.0,73.63,129.76539350623858,3.112387649797256,552.9728394805225,Low,False
D-2063,sulindac,"InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-",MLKXDPUZXIRXEP-MFOYZWKCSA-N,CC\1=C(CC(O)=O)c2cc(F)ccc2C1=C\c3ccc(cc3)[S](C)=O,-4.552,0.2240000000000002,2,G3,356.41800000000006,4.365500000000004,97.89220000000005,25.0,2.0,1.0,5.0,4.0,128.0,2.0,0.0,1.0,3.0,54.37,147.5185424815781,2.1011120578982485,939.9136691174384,Low,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
E-2,cyclopentane,InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2,RGSFGYAAUTVSQA-UHFFFAOYSA-N,C1CCCC1,-2.64,0.0064051014999999,2,G3,70.135,1.9505,23.084999999999997,5.0,0.0,0.0,0.0,0.0,30.0,0.0,1.0,1.0,1.0,0.0,33.19318833188676,2.083333333333333,11.60964047443681,High,True
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,High,True
E-6,cyclohexane,InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,XDTMQSROBMDMFD-UHFFFAOYSA-N,C1CCCCC1,-3.1,0.0738128441780243,4,G5,84.162,2.3406,27.701999999999984,6.0,0.0,0.0,0.0,0.0,36.0,0.0,1.0,1.0,1.0,0.0,39.55813044628337,2.0,15.509775004326936,High,True
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,High,True
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,Medium,False
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,Medium,False
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,Medium,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,Medium,False
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,High,True
E-396,furan,InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,YLQBMQCUIZJEEH-UHFFFAOYSA-N,O1C=CC=C1,-0.82,0.006493825,2,G3,68.075,1.2796,18.707999999999995,5.0,1.0,0.0,1.0,0.0,26.0,1.0,0.0,0.0,1.0,13.14,30.2257323835738,3.1250000000000004,60.12481811269772,High,True
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,High,True
E-405,spironolactone,"InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3",LXMSZDCAJNLERA-UHFFFAOYSA-N,O=C(OC(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2SC(=O)C)C4)(C3)C)(C4)C5)C5,-4.28,0.0550000000000001,2,G3,416.5830000000002,4.852300000000005,112.21000000000006,29.0,5.0,0.0,5.0,1.0,158.0,0.0,4.0,5.0,5.0,60.440000000000005,177.1353824141246,1.5572210087099814,817.6983003627336,Medium,False
E-411,17-a-hydroxyprogesterone,"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3",DBPWSSGDRRHUNT-UHFFFAOYSA-N,CC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C,-4.71,0.4282104882207141,3,G5,330.4680000000001,3.8384000000000023,92.34080000000006,24.0,3.0,1.0,3.0,1.0,132.0,0.0,3.0,4.0,4.0,54.37,144.4424436217441,1.6975828976870395,634.995115124503,Low,False
E-414,betamethasone,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3",UREBDLICKHMUKA-UHFFFAOYSA-N,C1=CC(=O)C=C2CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C12C,-3.77,0.105475115548645,6,G5,392.4670000000001,1.8957,99.94440000000004,28.0,5.0,3.0,6.0,2.0,154.0,0.0,3.0,4.0,4.0,94.83,163.8717856112747,1.83769187946728,804.7488254884712,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
E-459,pyridine,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,JUJWROOIHBZHMG-UHFFFAOYSA-N,c1ccccn1,0.76,0.1708999999999999,2,G3,79.102,1.0816,24.23699999999999,6.0,1.0,0.0,1.0,0.0,30.0,1.0,0.0,0.0,1.0,12.89,36.65105110044348,3.000000000000001,75.86113958768547,High,True
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,High,True
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,Medium,False
E-496,strychnine,"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2",QMGVPVSNSZLJIA-UHFFFAOYSA-N,O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)=C6)C3)C2)ccc7)c7)C14)C5,-3.32,0.4407821331325588,3,G5,334.419,2.0925,93.40900000000003,25.0,3.0,0.0,4.0,0.0,128.0,1.0,4.0,6.0,7.0,32.78,146.97567955204383,1.5524232297011886,848.052733715765,High,True
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,High,True
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,High,True
E-562,uracil,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",ISAKRJDGNUQOIC-UHFFFAOYSA-N,C1=CC(=O)NC(=O)N1,-1.48,0.00665,2,G3,112.08799999999998,-0.9368,27.6834,8.0,2.0,2.0,4.0,0.0,42.0,1.0,0.0,0.0,1.0,65.72,44.19374328147752,3.502117038830443,246.36195376207496,High,True
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,High,True
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,High,True
E-601,codeine,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3",OROGSEYTTFOCAN-UHFFFAOYSA-N,COc1ccc2CC5C3C=CC(O)C4Oc1c2C34CCN5C,-1.52,0.4315089802078282,3,G5,299.37000000000006,1.5011,82.46380000000003,22.0,4.0,1.0,4.0,1.0,116.0,1.0,1.0,4.0,5.0,41.93,129.87893872736822,1.8223654238415252,685.154996148535,High,True
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,High,True
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,High,True
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,Medium,False
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,Low,False
E-664,deoxycholic_acid,"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)",KXGVEGMKQFWNSR-UHFFFAOYSA-N,O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1)C4)(C3O)C)C4)C,-3.95,0.4034297405441938,3,G5,392.58000000000027,4.477900000000004,108.64740000000008,28.0,3.0,3.0,4.0,4.0,160.0,0.0,4.0,4.0,4.0,77.76,169.65381840146642,1.562527921263527,605.412568486979,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
E-680,dibucaine,"InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)",PUFQVTATUTYEAL-UHFFFAOYSA-N,CCCCOc2cc(C(=O)NCCN(CC)CC)c1ccccc1n2,-3.7,0.472977979285388,3,G5,343.471,3.4853000000000023,102.26720000000007,25.0,4.0,1.0,5.0,10.0,136.0,2.0,0.0,0.0,2.0,54.46,149.93184207390345,2.146937510494859,683.69564310788,Medium,False
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,High,True
E-689,norethisterone_acetate,"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3",IMONTRJLAWHYGT-UHFFFAOYSA-N,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,-4.79,0.04,2,G3,340.4630000000001,4.063300000000004,95.42300000000006,25.0,3.0,0.0,3.0,1.0,134.0,0.0,3.0,4.0,4.0,43.370000000000005,150.12592260531085,1.6428371150526675,683.8761264525542,Low,False
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,High,True
E-697,tetracycline,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)",OFVLGDICTFRJMM-UHFFFAOYSA-N,CN(C)C2C1CC4C(=C(O)C1(O)C(=O)C(=C2O)C(N)=O)C(=O)c3c(O)cccc3C4(C)O,-3.12,0.0799999999999998,2,G3,444.4400000000002,-0.2143999999999991,109.5409,32.0,9.0,6.0,10.0,2.0,170.0,1.0,0.0,3.0,4.0,181.62,182.42923685321395,2.0479220271303857,1148.5849748086323,High,True
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,High,True
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,Medium,False
E-731,megestrol_acetate,"InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3",RQZAXGRLVPAYTJ-UHFFFAOYSA-N,C1C(=O)C=C2C(C)=CC3C4CCC(C(=O)C)(OC(=O)C)C4(C)CCC3C2(C)C1,-5.35,0.0300000000000002,2,G3,384.5160000000002,4.575300000000004,106.41100000000006,28.0,4.0,0.0,4.0,2.0,152.0,0.0,2.0,4.0,4.0,60.440000000000005,167.32850051010428,1.790031530359441,820.4617842103511,Low,False
E-754,Orotic_Acid,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",PXQPEWDEAKTCGB-UHFFFAOYSA-N,C1(=O)NC(=O)NC(C(=O)O)=C1,-1.93,0.005,2,G3,156.097,-1.2386,34.642700000000005,11.0,3.0,3.0,6.0,1.0,58.0,1.0,0.0,0.0,1.0,103.02,59.5144412481139,3.420649106648636,359.7091580824157,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
E-872,d-Camphoric_Acid,"InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)",LSPHULWDVZXLIL-UHFFFAOYSA-N,O=C(O)C(C(C(C(=O)O)C1)(C)C)(C1)C,-1.42,0.17505,2,G3,200.23399999999995,1.5980999999999996,49.88360000000003,14.0,2.0,2.0,4.0,2.0,80.0,0.0,1.0,1.0,1.0,74.6,82.92941060834934,3.0816750060746867,281.846585677332,High,True
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,High,True
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,High,True
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,Low,False
E-984,Cinchonidine,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2",KMPWYEUPVWOPIM-UHFFFAOYSA-N,OC(c(c(c(nc1)ccc2)c2)c1)C(N(CCC3C4C=C)C4)C3,-3.07,0.3646846005478326,3,G5,294.39800000000014,3.164600000000002,88.47480000000004,22.0,3.0,1.0,3.0,3.0,114.0,2.0,3.0,3.0,5.0,36.36000000000001,130.83493885930145,1.6692310274474262,693.399591111803,High,True
E-991,Androsterone,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3",QGXBDMJGAMFCBF-UHFFFAOYSA-N,C1C(O)CC2CCC3C4CCC(=O)C4(C)CCC3C2(C)C1,-4.4,0.1200000000000001,2,G3,290.447,3.959100000000003,82.74080000000006,21.0,2.0,1.0,2.0,0.0,118.0,0.0,4.0,4.0,4.0,37.3,128.24064032509136,1.6375393766570925,458.4827066363416,Medium,False
E-1000,Demeclocycline,"InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)",FMTDIUIBLCQGJB-UHFFFAOYSA-N,c1cc(O)c2C(=O)C3=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(C)C)C4CC3C(O)c2c1Cl,-2.52,0.0149999999999999,2,G3,464.8580000000002,0.2649000000000002,109.93990000000002,32.0,9.0,6.0,11.0,2.0,170.0,1.0,0.0,3.0,4.0,181.62,186.36756096569903,2.022176210703223,1156.698917038136,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,Low,False
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,Low,False
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
E-1121,deoxycorticosterone,"InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3",ZESRJSPZRDMNHY-UHFFFAOYSA-N,C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C)CCC3C2(C)C1,-3.75,0.1499999999999999,2,G3,330.46800000000013,3.695900000000002,92.29280000000006,24.0,3.0,1.0,3.0,2.0,132.0,0.0,3.0,4.0,4.0,54.370000000000005,144.4424436217441,1.6460274623261235,606.2051148204893,Medium,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
E-1194,diallate,"InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3",SPANOECCGNXGNR-UHFFFAOYSA-N,CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl,-4.08,0.1021502161851199,3,G5,270.225,4.277400000000004,69.75400000000003,15.0,2.0,0.0,5.0,4.0,88.0,0.0,0.0,0.0,0.0,20.31,105.98512527459047,4.27920995877855,233.57688747399035,Medium,False
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,Medium,False
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,High,True
E-1237,l-Menthone,"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3",NFLGAXVYCFJBMK-UHFFFAOYSA-N,O=C(C(CCC1C)C(C)C)C1,-2.49,0.0696774095000001,2,G3,154.253,2.6477000000000013,46.35000000000002,11.0,1.0,0.0,1.0,1.0,64.0,0.0,1.0,1.0,1.0,17.07,69.17942100391355,2.5076939164331398,148.9517669080599,High,True
E-1263,Hydrocinchonine,"InChI=1S/C19H24N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3",WFJNHVWTKZUUTR-UHFFFAOYSA-N,c12ccccc1nccc2C(O)C3N(C4)CCC(C4CC)C3,-2.63,0.02,2,G3,296.4140000000001,3.388600000000002,88.56880000000004,22.0,3.0,1.0,3.0,3.0,116.0,2.0,3.0,3.0,5.0,36.36000000000001,131.52454189148568,1.6561006728803909,666.0376996839494,High,True
E-1267,Ethisterone,"InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3",CHNXZKVNWQUJIB-UHFFFAOYSA-N,C1C(=O)C=C2CCC3C4CCC(O)(C#C)C4(C)CCC3C2(C)C1,-5.66,0.0299999999999998,2,G3,312.4530000000001,3.8826000000000023,90.49280000000005,23.0,2.0,1.0,2.0,0.0,124.0,0.0,3.0,4.0,4.0,37.3,139.2801469135596,1.7024099249747302,626.2430525943431,Low,False
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
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,High,True
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,Low,False
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,Low,False
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,High,True
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,High,True
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,High,True
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,High,True
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,Medium,False
F-483,"13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol","InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3",PROQIPRRNZUXQM-UHFFFAOYSA-N,CC12CCC3C4=C(C=C(O)C=C4)CCC3C1CC(O)C2O,-4.0,0.4750000000000001,2,G3,288.387,2.5800000000000005,80.12040000000005,21.0,3.0,3.0,3.0,0.0,114.0,1.0,2.0,3.0,4.0,60.69,125.17591628825662,1.7102706989281615,569.5819082919402,Medium,False
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,High,True
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,High,True
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,Medium,False
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,High,True
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,High,True
F-614,"4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid","InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)",DGABKXLVXPYZII-UHFFFAOYSA-N,CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,-4.82,0.0349999999999997,2,G3,392.5800000000002,4.477900000000004,108.64740000000008,28.0,3.0,3.0,4.0,4.0,160.0,0.0,4.0,4.0,4.0,77.76,169.65381840146642,1.545749264394475,605.412568486979,Low,False
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,High,True
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,Low,False
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,Low,False
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,High,True
F-955,"4-hydroxy-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide","InChI=1S/C7H9NO5S3/c8-16(12,13)6-3-4-5(9)1-2-15(10,11)7(4)14-6/h3,5,9H,1-2H2,(H2,8,12,13)",MAZCFXDIYXGRAD-UHFFFAOYSA-N,NS(=O)(=O)C1=CC2=C(S1)S(=O)(=O)CCC2O,-1.65,0.1449999999999999,2,G3,283.352,-0.3936999999999994,57.32180000000001,16.0,6.0,2.0,9.0,1.0,90.0,1.0,0.0,1.0,2.0,114.53000000000002,96.68106030297945,2.7116001028609293,626.9796171728123,High,True
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,High,True
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,High,True
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,Medium,False
F-990,N-(phenylmethyl)-7H-purin-6-amine,"InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)",NWBJYWHLCVSVIJ-UHFFFAOYSA-N,C1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,-3.6,0.01275,2,G3,225.255,1.9649999999999996,65.45240000000001,17.0,4.0,2.0,5.0,3.0,84.0,3.0,0.0,0.0,3.0,66.49000000000001,97.95307051915468,1.835032919816936,616.8870873053712,High,True
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,Medium,False
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,Low,False
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,Low,False
F-1095,2-methyl-4-(2-methylphenyl)diazenylaniline,"InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3",PFRYFZZSECNQOL-UHFFFAOYSA-N,CC1=C(N)C=CC(N=NC2=C(C)C=CC=C2)=C1,-4.05,0.22885,2,G3,225.295,4.301040000000002,70.94640000000003,17.0,3.0,1.0,3.0,2.0,86.0,2.0,0.0,0.0,2.0,50.74,101.00505009585603,2.2627258972121216,559.1438223871523,Medium,False
F-1105,"7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",AAOVKJBEBIDNHE-UHFFFAOYSA-N,CN1C(=O)CN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2,-3.71,0.0310385065505556,3,G5,284.74600000000004,3.153800000000002,81.81000000000003,20.0,2.0,0.0,4.0,1.0,100.0,2.0,0.0,1.0,3.0,32.67,122.06237911260712,2.2299634444150054,694.8779897536325,Medium,False
F-1109,"5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one","InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)",DGBIGWXXNGSACT-UHFFFAOYSA-N,C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl,-4.41,0.4553500000000001,2,G3,315.716,3.037700000000002,83.68410000000002,22.0,4.0,1.0,7.0,2.0,110.0,2.0,0.0,1.0,3.0,84.6,130.14044123411497,2.233599180243165,817.4300132341531,Medium,False
F-1137,4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid,"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)",ZZUFCTLCJUWOSV-UHFFFAOYSA-N,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(C(=O)O)=C1,-3.83,0.336286703077399,3,G5,330.7490000000001,1.8907000000000005,75.81920000000002,21.0,5.0,3.0,9.0,5.0,112.0,2.0,0.0,0.0,2.0,122.63,124.92226167058836,2.4066257491277265,771.1955159056122,Medium,False
F-1142,"5-ethyl-5-phenylimidazolidine-2,4-dione","InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)",UDTWZFJEMMUFLC-UHFFFAOYSA-N,CCC1(C2=CC=CC=C2)NC(=O)NC1=O,-2.64,0.2349000000000001,2,G3,204.229,1.1313,55.08540000000002,15.0,2.0,2.0,4.0,2.0,78.0,1.0,1.0,1.0,2.0,58.2,87.67305110525442,2.4690156515518256,402.3087654259664,High,True
F-1146,2-amino-3-(1H-indol-3-yl)propanoic acid,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)",QIVBCDIJIAJPQS-UHFFFAOYSA-N,NC(CC1=CNC2=C1C=CC=C2)C(=O)O,-1.77,0.2935,2,G3,204.229,1.1223,57.613900000000015,15.0,2.0,3.0,4.0,3.0,78.0,2.0,0.0,0.0,2.0,79.11,86.71270096468882,2.323487371389896,490.0485079143074,High,True
F-1148,"5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione","InChI=1S/C11H18N2O3/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)",WEXRUCMBJFQVBZ-UHFFFAOYSA-N,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,-2.39,0.0651347492169544,3,G5,226.276,1.1849999999999998,58.47740000000003,16.0,3.0,2.0,5.0,4.0,90.0,0.0,1.0,1.0,1.0,75.27000000000001,94.9671316856138,3.0460336908423664,305.19136469282626,High,True
F-1193,4-phenyldiazenylphenol,"InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H",BEYOBVMPDRKTNR-UHFFFAOYSA-N,OC1=CC=C(N=NC2=CC=CC=C2)C=C1,-3.95,0.3050000000000001,2,G3,198.22500000000005,3.8076000000000025,58.72480000000003,15.0,3.0,1.0,3.0,2.0,74.0,2.0,0.0,0.0,2.0,44.95,87.7295089222461,2.1529892819390986,448.8081523848772,Medium,False
F-1194,"4-phenyldiazenylbenzene-1,3-diol","InChI=1S/C12H10N2O2/c15-10-6-7-11(12(16)8-10)14-13-9-4-2-1-3-5-9/h1-8,15-16H",BPTKLSBRRJFNHJ-UHFFFAOYSA-N,OC1=CC(O)=C(N=NC2=CC=CC=C2)C=C1,-3.08,0.0250000000000001,2,G3,214.22400000000005,3.513200000000002,60.38960000000004,16.0,4.0,2.0,4.0,2.0,80.0,2.0,0.0,0.0,2.0,65.18,92.52374267444212,2.242151986538292,509.682139382656,High,True
F-1199,"3,3-dimethyl-7-oxo-6-[[2-(phenoxy)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)",BPLBGHOLXOTWMN-UHFFFAOYSA-N,CC1(C)SC2C(NC(=O)COC3=CC=CC=C3)C(=O)N2C1C(=O)O,-2.81,0.1699999999999999,2,G3,350.3960000000001,0.6970999999999998,87.59550000000004,24.0,5.0,2.0,8.0,5.0,128.0,1.0,2.0,2.0,3.0,95.94,142.8943131174155,1.585949621534698,678.305160116001,High,True
G-14,"1,2,4,5-Tetrabromobenzene",InChI=1S/C6H2Br4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,QCKHVNQHBOGZER-UHFFFAOYSA-N,Brc1cc(Br)c(Br)cc1Br,-6.98,0.0065499999999998,2,G3,393.698,4.7366,57.242,10.0,0.0,0.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,92.9015935420624,3.2824629074535228,205.9198833722299,Low,False
G-26,"1,2-Dichlorotetrafluoroethane","InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8",DDMOUSALMHHKOS-UHFFFAOYSA-N,FC(F)(Cl)C(F)(F)Cl,-2.74,0.1893999999999998,2,G3,170.92000000000002,2.6495999999999995,21.6,8.0,0.0,0.0,6.0,1.0,50.0,0.0,0.0,0.0,0.0,0.0,52.37286720769444,4.020391543176799,67.01955000865388,High,True
G-56,"1,8-Cineole","InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3",WEEGYLXZBRQIMU-UHFFFAOYSA-N,CC12CCC(CC1)C(C)(C)O2,-1.74,0.0906687377214438,4,G5,154.253,2.7441000000000013,45.52700000000002,11.0,1.0,0.0,1.0,0.0,64.0,0.0,3.0,3.0,3.0,9.23,69.12561297984745,2.2239918531978677,160.9567031494677,High,True
G-68,1-Butene,"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3",VXNZUUAINFGPBY-UHFFFAOYSA-N,CCC=C,-1.94,0.23133590695,2,G3,56.108,1.5824,20.488,4.0,0.0,0.0,0.0,1.0,24.0,0.0,0.0,0.0,0.0,0.0,27.14447433883512,2.2968352619191386,14.0,High,True
G-79,1-Decene,"InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3",AFFLGGQVNFXPEV-UHFFFAOYSA-N,CCCCCCCCC=C,-5.51,0.331862246180735,3,G5,140.26999999999998,3.923000000000004,48.190000000000026,10.0,0.0,0.0,0.0,7.0,60.0,0.0,0.0,0.0,0.0,0.0,65.33412702521478,2.703789901245323,64.43856189774723,Low,False
G-115,1-Propanol,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",BDERNNFJNOPAEC-UHFFFAOYSA-N,CCCO,0.62,0.30055,2,G3,60.096,0.3887,17.376800000000003,4.0,1.0,1.0,1.0,1.0,26.0,0.0,0.0,0.0,0.0,20.23,26.26336900881878,1.9747448713915892,5.245112497836532,High,True
G-117,"2,2',3,3',4,4',5,5',6,6'-PCB",InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16,ONXPZLFXDMAPRO-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,-11.6,0.3692942939656057,3,G5,498.66200000000026,9.8876,101.978,22.0,0.0,0.0,10.0,1.0,118.0,2.0,0.0,0.0,2.0,0.0,175.52115959437774,3.026914071477952,669.959813936206,Low,False
G-126,"2,2',3,4,5-PCB",InChI=1S/C12H5Cl5/c13-8-3-1-2-6(12(8)17)7-4-10(15)11(16)5-9(7)14/h1-5H,JTUSORDQZVOEAZ-UHFFFAOYSA-N,Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,-7.21,0.0747499999999998,2,G3,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.685870782385161,577.3489383657761,Low,False
G-127,"2,2',3,4,6-PCB",InChI=1S/C12H5Cl5/c13-6-1-2-7(10(16)5-6)11-8(14)3-4-9(15)12(11)17/h1-5H,CXKIGWXPPVZSQK-UHFFFAOYSA-N,Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,-7.43,0.1302999999999996,2,G3,326.437,6.620600000000001,76.92800000000003,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.721523075224645,577.348938365776,Low,False
G-151,"2,3,4,6-Tetrachlorophenol","InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H",VGVRPFIJEJYOFN-UHFFFAOYSA-N,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,-3.1,0.4517999999999997,2,G3,231.893,4.005799999999999,48.146800000000006,11.0,1.0,1.0,5.0,0.0,60.0,1.0,0.0,0.0,1.0,20.23,83.43870177921967,3.455546483817784,270.8740242221354,High,True
G-152,"2',3,4-PCB",InChI=1S/C12H7Cl3/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7H,ZMHWQAHZKUPENF-UHFFFAOYSA-N,Clc1ccc(cc1)c2cccc(Cl)c2Cl ,-6.29,0.0156999999999998,2,G3,257.547,5.313800000000001,66.90800000000002,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.54151459652031,474.7259470533523,Low,False
G-167,"2,4,5-PCB",InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H,VAHKBZSAUKPEOV-UHFFFAOYSA-N,Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,-6.27,0.0072499999999999,2,G3,257.547,5.313800000000001,66.90800000000002,15.0,0.0,0.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,0.0,103.398296006206,2.530594789348171,474.7259470533523,Low,False
G-184,"2,6-Dichlorophenol","InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",HOLHYSJJBXSLMV-UHFFFAOYSA-N,Oc1c(Cl)cccc1Cl,-1.79,0.0716999999999999,2,G3,163.003,2.699,38.12680000000001,9.0,1.0,1.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,62.83216932545633,3.2478347337367035,202.0478870500104,High,True
G-258,2-Propanol,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",KFZMGEQAYNKOFK-UHFFFAOYSA-N,CC(C)O,0.43,0.39555,2,G3,60.096,0.3871,17.354800000000004,4.0,1.0,1.0,1.0,0.0,26.0,0.0,0.0,0.0,0.0,20.23,26.26336900881877,2.3237900077244498,8.0,High,True
G-267,"3,4-Dimethylphenol","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",YCOXTKKNXUZSKD-UHFFFAOYSA-N,Cc1ccc(O)cc1C,-1.38,0.01467347825,2,G3,122.167,2.00904,37.5808,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,20.23,54.9555211004862,3.171678030440915,215.80766205433727,High,True
G-284,3-Hexanoyloxymethylphenyltoin,"InChI=1S/C22H24N2O4/c1-2-3-6-15-19(25)28-16-24-20(26)22(23-21(24)27,17-11-7-4-8-12-17)18-13-9-5-10-14-18/h4-5,7-14H,2-3,6,15-16H2,1H3,(H,23,27)",OLWXRKNZPGNRLT-UHFFFAOYSA-N,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-5.886,0.2069999999999998,2,G3,380.444,3.5630000000000024,104.14270000000003,28.0,4.0,1.0,6.0,8.0,146.0,2.0,1.0,1.0,3.0,75.71,164.03989469944744,1.844287084520848,796.6299620703876,Low,False
G-287,3-Methyl-2-butanol,"InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3",MXLMTQWGSQIYOW-UHFFFAOYSA-N,CC(C)C(C)O,-0.18,0.0084999999999999,2,G3,88.14999999999999,1.0232,26.518799999999988,6.0,1.0,1.0,1.0,1.0,38.0,0.0,0.0,0.0,0.0,20.23,38.99325323761199,2.993497243478473,24.919684538544,High,True
G-289,3-Methyl-2-pentanol,"InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3",IWTBVKIGCDZRPL-UHFFFAOYSA-N,CCC(C)CCO,-0.72,0.3115779945160868,3,G5,102.177,1.4149,31.15779999999998,7.0,1.0,1.0,1.0,3.0,44.0,0.0,0.0,0.0,0.0,20.23,45.35819535200859,2.831819966070785,35.161259458730164,High,True
G-339,5-Ethyl-5-isopropylbarbituric acid,"InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",HHLXJTDUHFBYAU-UHFFFAOYSA-N,O=C1NC(=O)NC(=O)C1(CC)C(C)C,-2.148,0.0331999999999998,2,G3,198.222,0.4047999999999994,49.24340000000002,14.0,3.0,2.0,5.0,2.0,78.0,0.0,1.0,1.0,1.0,75.27000000000001,82.23724745682054,3.1057980173184867,276.43219213017323,High,True
G-346,5-Nonanone,"InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3",WSGCRAOTEDLMFQ-UHFFFAOYSA-N,CCCCC(=O)CCCC,-2.58,0.00675,2,G3,142.242,2.935900000000001,44.057000000000016,10.0,1.0,0.0,1.0,6.0,60.0,0.0,0.0,0.0,0.0,17.07,63.82031004304618,3.0863484262353005,76.72905595320057,High,True
G-476,Carbaryl,"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",CVXBEEMKQHEXEN-UHFFFAOYSA-N,CNC(=O)Oc1cccc2ccccc12,-3.224,0.3888840423571015,5,G5,201.225,2.5580000000000007,59.03170000000003,15.0,2.0,1.0,3.0,1.0,76.0,2.0,0.0,0.0,2.0,38.33,87.66788139318408,2.464953756163773,488.4510308012037,High,True
G-495,Chloroacetonitrile,InChI=1S/C2H2ClN/c3-1-2-4/h1H2,RENMDAKOXSCIGH-UHFFFAOYSA-N,ClCC#N,-0.092,0.10705,2,G3,75.498,0.74878,16.333,4.0,1.0,0.0,2.0,0.0,22.0,0.0,0.0,0.0,0.0,23.79,29.800039050576547,2.4330963097956344,35.79319390447952,High,True
G-514,"cis 1,2-Dichloroethylene",InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-,KFUSEUYYWQURPO-UPHRSURJSA-N,Cl\C=C/Cl,-1.3,0.0711999999999999,2,G3,96.94400000000002,1.9352,20.846,4.0,0.0,0.0,2.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,35.02112256380526,2.549193338482967,19.219280948873624,High,True
G-515,"cis-1,2-Dimethylcyclohexane","InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3",KVZJLSYJROEPSQ-UHFFFAOYSA-N,C/C1CCCCC1\C,-4.3,0.0237234529995578,3,G5,112.216,2.832600000000001,36.79599999999999,8.0,0.0,0.0,0.0,0.0,48.0,0.0,1.0,1.0,1.0,0.0,52.28801467507656,2.2794002709583667,56.43856189774725,Medium,False
G-523,cortisone acetate,"InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3",ITRJWOMZKQRYTA-UHFFFAOYSA-N,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,-4.21,0.1290348790056394,4,G5,402.48700000000025,2.560600000000001,103.68980000000006,29.0,6.0,1.0,6.0,3.0,158.0,0.0,3.0,4.0,4.0,97.74,170.60891728013172,1.6645960183635236,827.2246952751074,Medium,False
G-533,Cycloheptene,"InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2",ZXIJMRYMVAMXQP-UHFFFAOYSA-N,C1CCC=CCC1,-3.18,0.00825,2,G3,96.173,2.5067000000000004,32.22499999999999,7.0,0.0,0.0,0.0,0.0,40.0,0.0,0.0,1.0,1.0,0.0,45.23346952849571,2.202927766407529,54.43856189774725,High,True
G-546,Cyclopentyl-5-spirobarbituric acid,"InChI=1S/C8H10N2O3/c11-5-8(3-1-2-4-8)6(12)10-7(13)9-5/h1-4H2,(H2,9,10,11,12,13)",HYPRUQJUBWRVEM-UHFFFAOYSA-N,O=C2NC(=O)C1(CCCC1)C(=O)N2,-2.349,0.3554999999999999,2,G3,182.179,-0.0872000000000001,42.582400000000014,13.0,3.0,2.0,5.0,0.0,70.0,0.0,2.0,2.0,2.0,75.27,74.86647418889473,2.307979159746949,269.7642645701818,High,True
G-554,Dapsone,"InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2",MQJKPEGWNLWLTK-UHFFFAOYSA-N,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,-3.094,0.1798507035169881,3,G5,248.307,1.6838000000000002,67.16060000000002,17.0,4.0,2.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,86.18,99.79367710137302,2.4961289671937283,565.0601341830188,High,True
G-589,Diethyldisulfide,"InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3",CETBSQOFQKLHHZ-UHFFFAOYSA-N,CCSSCC,-2.42,0.09505,2,G3,122.258,2.4076000000000004,36.264,6.0,2.0,0.0,2.0,3.0,38.0,0.0,0.0,0.0,0.0,0.0,47.48025950809952,2.3390923149762908,17.509775004326936,High,True
G-595,Dihexyl phthalate,"InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3",KCXZNSGUUQJJTR-UHFFFAOYSA-N,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,-6.144,0.4225450824073886,3,G5,334.45600000000024,5.160800000000005,95.29100000000008,24.0,4.0,0.0,4.0,12.0,134.0,1.0,0.0,0.0,1.0,52.60000000000001,145.09072738015084,2.5016837685957376,451.16714517212966,Low,False
G-640,Ethalfluralin,"InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3",PTFJIKYUEPWBMS-UHFFFAOYSA-N,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-6.124,0.0721237978910029,3,G5,333.266,3.924200000000004,77.4538,23.0,5.0,0.0,10.0,6.0,126.0,1.0,0.0,0.0,1.0,89.51999999999998,128.8587862120706,3.740757894672684,623.3502087975944,Low,False
G-659,Ethyl hexanoate,"InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3",SHZIWNPUGXLXDT-UHFFFAOYSA-N,CCCCCC(=O)OCC,-2.35,0.0218199195435933,3,G5,144.21399999999997,2.1298000000000004,40.775000000000006,10.0,2.0,0.0,2.0,5.0,60.0,0.0,0.0,0.0,0.0,26.3,62.568913158156434,3.052375189045708,89.25838096618138,High,True
G-688,Flucytosine,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",XRECTZIEBJDKEO-UHFFFAOYSA-N,Nc1nc(=O)[nH]cc1F,-0.972,0.0480964561799262,3,G5,129.09399999999997,-0.5088000000000001,29.228100000000005,9.0,3.0,2.0,5.0,0.0,48.0,1.0,0.0,0.0,1.0,71.77,49.53764728137271,3.3360928870055955,268.7604122853712,High,True
G-731,hydrochlorothiazide,"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)",JZUFKLXOESDKRF-UHFFFAOYSA-N,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,-2.63,0.0231136804127387,3,G5,297.745,-0.3512999999999994,61.63640000000001,17.0,5.0,3.0,10.0,1.0,94.0,1.0,0.0,1.0,2.0,118.36,103.054947156305,2.790493724042408,683.3155123780438,High,True
G-732,Hydrocortisone ,"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3",JYGXADMDTFJGBT-UHFFFAOYSA-N,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.09,0.1003431612019474,4,G5,362.4660000000002,1.7815999999999996,95.14240000000004,26.0,5.0,3.0,5.0,2.0,144.0,0.0,3.0,4.0,4.0,94.83,154.03091112613612,1.7350832012021693,683.8889217536757,High,True
G-743,Iodobenzene,InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,SNHMUERNLJLMHN-UHFFFAOYSA-N,Ic1ccccc1,-3.01,0.1169855071745593,3,G5,204.01,2.2912,39.15900000000001,7.0,0.0,0.0,1.0,0.0,36.0,1.0,0.0,0.0,1.0,0.0,56.6932412405406,3.0214653097240864,134.10736969541455,High,True
G-771,Khellin,"InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3",HSMPDPBYAYSOBC-UHFFFAOYSA-N,COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,-3.0210000000000004,0.3196322574459594,3,G5,260.24499999999995,2.8648200000000017,70.09700000000002,19.0,5.0,0.0,5.0,2.0,98.0,3.0,0.0,0.0,3.0,61.81,107.8773171733006,2.682277623756572,825.070503587223,High,True
G-811,Methyl acetate,InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3,KXKVLQRXCPHEJC-UHFFFAOYSA-N,COC(=O)C,0.46,0.4619653744195736,4,G5,74.07900000000001,0.1792999999999999,17.689999999999998,5.0,2.0,0.0,2.0,0.0,30.0,0.0,0.0,0.0,0.0,26.3,30.74420258617341,2.847378923087672,40.1577218810798,High,True
G-815,Methyl butyrate,"InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3",MCSINKKTEDDPNK-UHFFFAOYSA-N,CCCOC(=O)CC,-0.82,0.2603903669,2,G3,116.15999999999998,1.3496,31.540999999999983,8.0,2.0,0.0,2.0,3.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936323,2.988598647973156,68.92878689342031,High,True
G-819,Methyl hexanoate,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",NUKZAGXMHTUAFE-UHFFFAOYSA-N,CCCCCC(=O)OC,-1.87,0.0603579892,2,G3,130.18699999999998,1.7397,36.158,9.0,2.0,0.0,2.0,4.0,54.0,0.0,0.0,0.0,0.0,26.3,56.20397104375984,2.9730624080867365,78.98533616859814,High,True
G-823,Methyl nonanoate,"InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3",IJXHLVMUNBOGRR-UHFFFAOYSA-N,CCCCCCCCC(=O)OC,-3.38,0.2481999999999999,2,G3,172.268,2.910000000000001,50.00900000000004,12.0,2.0,0.0,2.0,7.0,72.0,0.0,0.0,0.0,0.0,26.3,75.29879738694967,2.951757131446396,110.40620687739316,High,True
G-824,Methyl octanoate,"InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3",JGHZJRVDZXSNKQ-UHFFFAOYSA-N,CCCCCCCC(=O)OC,-3.17,0.1102165756999999,2,G3,158.241,2.5199000000000007,45.39200000000002,11.0,2.0,0.0,2.0,6.0,66.0,0.0,0.0,0.0,0.0,26.3,68.93385527255306,2.9549874302986416,99.73585546369786,High,True
G-825,Methyl pentanoate,"InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3",OBNCKNCVKJNDBV-UHFFFAOYSA-N,CCCC(=O)OCC,-1.36,0.0440038129661005,3,G5,116.15999999999998,1.3496,31.540999999999983,8.0,2.0,0.0,2.0,3.0,48.0,0.0,0.0,0.0,0.0,26.3,49.83902892936323,3.0551722039096187,60.92878689342031,High,True
G-832,Methylparaben,"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",LXCFILQKKLGQFO-UHFFFAOYSA-N,COC(=O)c1ccc(O)cc1,-1.827,0.0859293376344205,5,G5,152.149,1.1788,39.446300000000015,11.0,3.0,1.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,46.53,64.23058843003683,2.8953480359887567,250.54461008172763,High,True
G-838,Metoxuron,"InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)",DSRNRYQBBJQVCW-UHFFFAOYSA-N,COc1ccc(NC(=O)N(C)C)cc1Cl,-2.564,0.0212383824452073,3,G5,228.679,2.4421,60.70970000000002,15.0,2.0,1.0,5.0,2.0,82.0,1.0,0.0,0.0,1.0,41.57,93.77920098732712,2.798213756358398,366.4400629123248,High,True
G-867,nifedipine,"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3",HYIMSNHJOBLJNT-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,-4.76,0.1143095213298815,3,G5,346.33900000000017,2.1756,88.40510000000002,25.0,7.0,1.0,8.0,4.0,132.0,1.0,0.0,1.0,2.0,107.77,143.8137017251711,2.803490087611988,771.1110283918143,Low,False
G-875,Nitroethane,"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3",MCSAJNNLRCFZED-UHFFFAOYSA-N,CCN(=O)=O,-0.22,0.0128960886999999,2,G3,75.067,0.2829999999999999,17.5354,5.0,2.0,0.0,3.0,1.0,30.0,0.0,0.0,0.0,0.0,43.14,29.757168864725955,2.847378923087672,42.91260938324327,High,True
G-877,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)",NXFQHRVNIOXGAQ-UHFFFAOYSA-N,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,-3.38,0.0450000000000001,2,G3,238.159,0.0734999999999999,53.2011,17.0,6.0,1.0,9.0,3.0,88.0,1.0,1.0,1.0,2.0,118.04999999999998,93.83084397012485,2.0702875864987447,519.7401440929855,High,True
G-907,Oxazepam,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",ADIMAYPTOBDMTL-UHFFFAOYSA-N,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,-3.952,0.014,2,G3,286.718,2.4479,78.16950000000003,20.0,3.0,2.0,5.0,1.0,100.0,2.0,0.0,1.0,3.0,61.690000000000005,120.2816992638112,2.231586455482015,698.2746308195046,Medium,False
G-923,p-Chloroiodobenzene,InChI=1S/C6H4ClI/c7-5-1-3-6(8)4-2-5/h1-4H,GWQSENYKCGJTRI-UHFFFAOYSA-N,Clc1ccc(I)cc1,-4.03,0.2425585839888309,3,G5,238.455,2.944600000000001,44.16900000000001,8.0,0.0,0.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,66.99650746742228,3.0324555320336755,147.38833891467198,Medium,False
G-927,Pencycuron,"InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)",OGYFATSSENRIKG-UHFFFAOYSA-N,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,-5.915,0.0624500000000001,2,G3,328.843,5.316700000000004,94.71170000000004,23.0,1.0,1.0,4.0,4.0,120.0,2.0,1.0,1.0,3.0,32.34,141.81174515354488,1.742786972081346,636.1790056264637,Low,False
G-964,Picene,InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H,GBROPGWFBFCKAG-UHFFFAOYSA-N,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,-7.87,0.0301499999999999,2,G3,278.354,6.299400000000004,96.46600000000004,22.0,0.0,0.0,0.0,0.0,102.0,5.0,0.0,0.0,5.0,0.0,128.15806124643782,2.0413785020816704,1071.5478172121288,Low,False
G-978,Prednisolone,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3",OIGNJSKKLXVSLS-UHFFFAOYSA-N,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,-3.18,0.0521416340365355,4,G5,360.4500000000002,1.5576,95.04840000000004,26.0,5.0,3.0,5.0,2.0,142.0,0.0,3.0,4.0,4.0,94.83,153.34130809395185,1.7472814479871792,723.9130815015496,High,True
G-1011,Pyrazinamide,"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)",IPEHBUMCGVEMRF-UHFFFAOYSA-N,NC(=O)c1cnccn1,-0.667,0.1235999999999999,2,G3,123.11499999999998,-0.4245000000000001,30.5499,9.0,3.0,1.0,4.0,1.0,46.0,1.0,0.0,0.0,1.0,68.87,51.73705399284308,2.981454614041131,208.70290908206397,High,True
G-1027,Risocaine,"InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3",NBFQYHKHPBMJJV-UHFFFAOYSA-N,CCCOC(=O)c1ccc(N)cc1,-2.452,0.0869206662550524,3,G5,179.21899999999997,1.8356,51.42790000000003,13.0,3.0,1.0,3.0,3.0,70.0,1.0,0.0,0.0,1.0,52.32,77.50612960364676,2.611171250638134,279.48114931490306,High,True
G-1069,Sulfanilamide,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",FDDDEECHVMSUSB-UHFFFAOYSA-N,Nc1ccc(cc1)S(N)(=O)=O,-1.34,0.0104999999999999,2,G3,172.20899999999995,-0.0837999999999999,42.2276,11.0,3.0,2.0,5.0,1.0,60.0,1.0,0.0,0.0,1.0,86.18,64.87196040593747,3.2015159310664942,341.3499619957353,High,True
G-1072,t-Crotonaldehyde,"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+",MLUCVPSAIODCQM-NSCUHMNNSA-N,C/C=C/C=O,0.32,0.005,2,G3,70.09100000000001,0.7614000000000001,20.877999999999997,5.0,1.0,0.0,1.0,1.0,28.0,0.0,0.0,0.0,0.0,17.07,31.30599643887888,2.9244181981729174,45.60964047443681,High,True
G-1078,Testosterone,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3",MUMGGOZAMZWBJJ-UHFFFAOYSA-N,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,-4.02,0.2010441493801796,4,G5,288.431,3.879200000000003,82.71680000000005,21.0,2.0,1.0,2.0,0.0,116.0,0.0,3.0,4.0,4.0,37.3,127.55103729290713,1.6883496404253646,507.69574308017087,Medium,False
G-1079,testosterone acetate,"InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3",DJPZSBANTAQNFN-UHFFFAOYSA-N,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.184,0.0129999999999999,2,G3,330.4680000000001,4.450000000000004,92.26400000000004,24.0,3.0,0.0,3.0,1.0,132.0,0.0,3.0,4.0,4.0,43.370000000000005,144.76175509905497,1.621332560507921,606.2051148204893,Low,False
G-1141,Vinclozolin,"InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3",FSCWZHGZWWDELK-UHFFFAOYSA-N,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,-4.925,0.0583,2,G3,286.11400000000003,3.4213000000000022,69.03100000000002,18.0,3.0,0.0,6.0,2.0,94.0,1.0,1.0,1.0,2.0,46.61,113.72857717372425,2.4823479789713647,538.0035466066531,Low,False
H-81,Cholesterol  ,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3",HVYWMOMLDIMFJA-UHFFFAOYSA-N,CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,-7.0,0.1800000000000001,2,G3,386.6640000000002,7.388700000000009,119.05280000000008,28.0,1.0,1.0,1.0,5.0,160.0,0.0,3.0,4.0,4.0,20.23,174.30905210803618,1.4894525128431004,591.069705945873,Low,False
H-130,Dichlorodifluoromethane  ,"InChI=1S/CCl2F2/c2-1(3,4)5",PXBRQCKWGAHEHS-UHFFFAOYSA-N,FC(F)(Cl)Cl,-1.99,0.32265,2,G3,120.913,2.0143,16.653,5.0,0.0,0.0,4.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,37.676854287445366,3.0237157840738176,23.11941547876375,High,True
H-197,Ethylenedichloride  ,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,WSLDOOZREJYCGB-UHFFFAOYSA-N,ClCCCl,-1.08,0.0174201823164952,4,G5,98.96,1.464,21.439999999999998,4.0,0.0,0.0,2.0,1.0,26.0,0.0,0.0,0.0,0.0,0.0,35.71072559598951,1.9747448713915892,6.0,High,True
H-215,"2,2',3,4',5,5',6-Heptachlorobiphenyl  ",InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H,UDMZPLROONOSEF-UHFFFAOYSA-N,ClC1=CC(Cl)=C(Cl)C=C1C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,-8.94,0.4985999999999997,2,G3,395.3270000000001,7.9274,86.94800000000001,19.0,0.0,0.0,7.0,1.0,100.0,2.0,0.0,0.0,2.0,0.0,144.61136091373268,2.826969437955591,637.6079666719706,Low,False
H-231,Hexachlorobenzene  ,InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,CKAPSXZOOQJIBF-UHFFFAOYSA-N,ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,-7.56,0.3939719138325582,3,G5,284.784,5.606999999999999,56.502,12.0,0.0,0.0,6.0,0.0,66.0,1.0,0.0,0.0,1.0,0.0,99.25100048078698,3.603567451474548,226.30309024251744,Low,False
H-238,"2,2',3,4,4',5'-Hexachlorobiphenyl  ",InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H,CKLLRBPBZLTGDJ-UHFFFAOYSA-N,ClC1=CC=C(C2=CC(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1,-8.32,0.4923338997965598,3,G5,360.88200000000006,7.274,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.7165459731419475,620.4500798683472,Low,False
H-245,"1,2,3,4,7,8-Hexachlorodibenzofuran  ",InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H,LVYBAQIVPKCOEE-UHFFFAOYSA-N,ClC1=C(Cl)C=C2C(=C1)OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C21,-10.66,0.0199999999999995,2,G3,374.86500000000007,7.5064,83.78000000000002,19.0,1.0,0.0,7.0,0.0,98.0,3.0,0.0,0.0,3.0,13.14,137.40865880833422,2.6263703863675003,835.6989004553219,Low,False
H-315,Methyl chloride  ,InChI=1S/CH3Cl/c1-2/h1H3,NEHMKBQYUWJMIP-UHFFFAOYSA-N,CCl,-0.88,0.0486382674499999,2,G3,50.488,0.855,11.777,2.0,0.0,0.0,1.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,19.042517254711225,1.0,2.0,High,True
H-341,17-Methyl testosterone  ,"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3",GCKMFJBGXUYNAG-UHFFFAOYSA-N,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,-3.97,0.0294392028877596,3,G5,302.458,4.269300000000005,87.33380000000005,22.0,2.0,1.0,2.0,0.0,122.0,0.0,3.0,4.0,4.0,37.3,133.9159794073037,1.696800171923318,545.9104984355639,Medium,False
H-354,m-Nitrotoluene  ,"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3",QZYHIOPPLUPUJF-UHFFFAOYSA-N,CC1=CC(=CC=C1)[N+](=O)[O-],-2.46,0.0378459454033128,4,G5,137.13799999999998,1.90322,37.83340000000002,10.0,2.0,0.0,3.0,1.0,52.0,1.0,0.0,0.0,1.0,43.14,58.44932095639337,3.069899265759275,257.53794892648057,High,True
H-399,Phenacetin  ,"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",CPJSUEIXXCENMM-UHFFFAOYSA-N,CCOC1=CC=C(NC(C)=O)C=C1,-2.3,0.0558349567923179,5,G5,179.219,2.0437,51.914700000000025,13.0,2.0,1.0,3.0,3.0,70.0,1.0,0.0,0.0,1.0,38.33,77.71610109024209,2.635972640607562,279.48114931490306,High,True
H-409,Propane  ,"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3",ATUOYWHBWRKTHZ-UHFFFAOYSA-N,CCC,-2.84,0.4381085080133397,5,G5,44.097,1.4163,15.965000000000003,3.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,21.469135256622767,1.6329931618554523,0.0,High,True
H-427,"1,1,2,2-Tetrabromoethane  ",InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H,QXSZNDIIPUOQMB-UHFFFAOYSA-N,BrC(Br)C(Br)Br,-2.72,0.0100439036235917,3,G5,345.654,3.2182000000000004,43.284000000000006,6.0,0.0,0.0,4.0,1.0,38.0,0.0,0.0,0.0,0.0,0.0,70.57438356479159,2.993497243478473,26.52932501298081,High,True
H-430,"2,4,5,6-Tetrachloroanisole  ","InChI=1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3",ITXDBGLYYSJNPK-UHFFFAOYSA-N,COC1=C(Cl)C(Cl)=C(Cl)C=C1Cl,-5.13,0.0100000000000002,2,G3,245.92,4.308800000000001,53.03400000000001,12.0,1.0,0.0,5.0,1.0,66.0,1.0,0.0,0.0,1.0,9.23,90.12295537092712,3.404478398889996,310.7649525073721,Low,False
H-432,"1,2,3,5-Tetrachlorobenzene  ",InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,QZYNWJQFTJXIRN-UHFFFAOYSA-N,ClC1=CC(Cl)=C(Cl)C(Cl)=C1,-4.68,0.067993283982072,3,G5,215.894,4.3002,46.482000000000006,10.0,0.0,0.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,78.64446802702365,3.310532874722407,232.91988337222983,Low,False
H-433,"1,2,4,5-Tetrachlorobenzene  ",InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,JHBKHLUZVFWLAG-UHFFFAOYSA-N,ClC1=CC(Cl)=C(Cl)C=C1Cl,-5.47,0.0448500000000002,2,G3,215.894,4.3002,46.482000000000006,10.0,0.0,0.0,4.0,0.0,54.0,1.0,0.0,0.0,1.0,0.0,78.64446802702365,3.2824629074535228,205.9198833722299,Low,False
H-447,"3,3',4,4'-Tetrachlorobiphenyl  ",InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,UQMGJOKDKOLIDP-UHFFFAOYSA-N,ClC1=CC=C(C2=CC=C(Cl)C(Cl)=C2)C=C1Cl,-8.53,0.0989085885496749,3,G5,291.992,5.967200000000001,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.5020803743746223,485.037124074059,Low,False
H-450,"2,4,4',6-Tetrachlorobiphenyl  ",InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H,RZFZBHKDGHISSH-UHFFFAOYSA-N,ClC1=CC=C(C2=C(Cl)C=C(Cl)C=C2Cl)C=C1,-6.94,0.2171000000000003,2,G3,291.992,5.967200000000002,71.91800000000002,16.0,0.0,0.0,4.0,1.0,82.0,2.0,0.0,0.0,2.0,0.0,113.70156223308769,2.597174452013575,494.0371240740592,Low,False
H-453,"1,2,3,4-Tetrachlorodibenzo-p-dioxin  ",InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H,DJHHDLMTUOLVHY-UHFFFAOYSA-N,ClC1=C(Cl)C(Cl)=C2OC3=CC=CC=C3OC2=C1Cl,-8.77,0.0888284864218678,3,G5,321.97400000000005,6.198200000000001,73.07200000000002,18.0,2.0,0.0,6.0,0.0,92.0,2.0,0.0,1.0,3.0,18.46,122.9228215385722,2.2472750415466165,599.0110495664155,Low,False
H-463,Tetrachloroethylene  ,InChI=1S/C2Cl4/c3-1(4)2(5)6,CYTYCFOTNPOANT-UHFFFAOYSA-N,ClC(Cl)=C(Cl)Cl,-2.74,0.1898377387938388,4,G5,165.834,3.0682,30.438,6.0,0.0,0.0,4.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0,55.6276550175686,3.675948764555208,55.61727061434748,High,True
H-479,"2,4,6-Trichloroanisole  ","InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3",WCVOGSZTONGSQY-UHFFFAOYSA-N,COC1=C(Cl)C=C(Cl)C=C1Cl,-4.2,0.0626500000000001,2,G3,211.475,3.655400000000001,48.024000000000015,11.0,1.0,0.0,4.0,1.0,60.0,1.0,0.0,0.0,1.0,9.23,79.81968914404547,3.2477131903358982,249.38335062299743,Medium,False
H-482,"1,3,5-Trichlorobenzene  ",InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H,XKEFYDZQGKAQCN-UHFFFAOYSA-N,ClC1=CC(Cl)=CC(Cl)=C1,-4.6,0.0680326882216678,3,G5,181.449,3.6468000000000007,41.47200000000001,9.0,0.0,0.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,68.34120180014197,3.165670309917317,169.06517765499825,Low,False
H-491,"1,2,4-Trichlorodibenzo-p-dioxin  ",InChI=1S/C12H5Cl3O2/c13-6-5-7(14)11-12(10(6)15)17-9-4-2-1-3-8(9)16-11/h1-5H,HRVUKLBFRPWXPJ-UHFFFAOYSA-N,ClC1=CC(Cl)=C2OC3=CC=CC=C3OC2=C1Cl,-7.58,0.0312985977676673,3,G5,287.529,5.5448,68.06200000000001,17.0,2.0,0.0,5.0,0.0,86.0,2.0,0.0,1.0,3.0,18.46,112.61955531169052,2.2089128480293483,610.9400033837917,Low,False
H-496,"1,1,1-Trichloroethane  ","InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3",UOCLXMDMGBRAIB-UHFFFAOYSA-N,CC(Cl)(Cl)Cl,-2.14,0.256999245519157,6,G5,133.405,2.376500000000001,25.963999999999995,5.0,0.0,0.0,3.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,46.013991822871176,3.0237157840738176,20.36452797660028,High,True
H-514,Vernolate  ,"InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3",OKUGPJPKMAEJOE-UHFFFAOYSA-N,CCCSC(=O)N(CCC)CCC,-3.3,0.0269999999999999,2,G3,203.35099999999997,3.3716000000000026,60.30000000000004,13.0,2.0,0.0,3.0,6.0,78.0,0.0,0.0,0.0,0.0,20.31,86.06819585301139,3.7993393278259617,132.88643538696058,High,True
H-517,"2,2',3,3',4,4',5,5',6'-Nonachlorodiphenyl ether  ",InChI=1S/C12HCl9O/c13-2-1-3(5(15)6(16)4(2)14)22-12-10(20)8(18)7(17)9(19)11(12)21/h1H,FPEYJPVHPGDXDD-UHFFFAOYSA-N,ClC1=C(Cl)C(Cl)=C(Cl)C(OC2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)=C1,-10.55,0.4749999999999996,2,G3,480.2160000000002,9.3595,98.048,22.0,1.0,0.0,10.0,2.0,118.0,2.0,0.0,0.0,2.0,9.23,170.3314385970029,2.6281734618237107,743.162964973806,Low,False
H-524,Alachlor,"InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",XCSGPAVHZFQHGE-UHFFFAOYSA-N,CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl,-3.17,0.0856824110045669,3,G5,269.77199999999993,2.9871000000000016,75.28000000000004,18.0,2.0,0.0,4.0,6.0,100.0,1.0,0.0,0.0,1.0,29.54,113.68910726130552,3.2766131919478854,384.5305068733243,High,True
H-530,Carbophenothion,"InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3",VEDTXTNSFWUXGQ-UHFFFAOYSA-N,CCOP(=S)(OCC)SCSC1=CC=C(Cl)C=C1,-6.05,0.1570999999999998,2,G3,342.875,5.420300000000004,87.30400000000003,18.0,5.0,0.0,7.0,8.0,102.0,1.0,0.0,0.0,1.0,18.46,127.07453289631016,2.431478516077076,389.77972797712056,Low,False
H-545,dialifos,"InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3",MUMQYXACQUZOFP-UHFFFAOYSA-N,CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,-5.85,0.24505,2,G3,393.85400000000016,3.878200000000003,96.57800000000005,23.0,6.0,0.0,9.0,8.0,126.0,1.0,0.0,1.0,2.0,55.84,149.12329593089646,2.2686239942524744,612.4193667711982,Low,False
H-553,Digoxin,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3",LTMHDMANZUZIPE-UHFFFAOYSA-N,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,-4.16,0.1586407541865861,3,G5,780.9490000000002,2.218100000000003,192.6107999999994,55.0,14.0,6.0,14.0,7.0,312.0,0.0,7.0,8.0,8.0,203.06,323.3224245630436,0.8374981988041249,1409.0037418555949,Medium,False
H-556,b-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",RDYMFSUJUZBWLH-UHFFFAOYSA-N,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,-6.08,0.0902043790511303,4,G5,406.9290000000001,3.689800000000001,77.36340000000001,19.0,3.0,0.0,10.0,0.0,108.0,0.0,2.0,3.0,3.0,35.53,141.7906412262262,2.187726044332392,470.1834139056276,Low,False
H-569,Parathion,"InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",LCCNCVORNKJIRZ-UHFFFAOYSA-N,CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],-4.29,0.2448302511435218,4,G5,291.26500000000004,3.2711000000000023,71.26140000000002,18.0,6.0,0.0,8.0,7.0,100.0,1.0,0.0,0.0,1.0,70.83,110.26471109131684,2.809298823967879,440.0861904749746,Medium,False
H-570,Pebulate,"InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3",SGEJQUSYQTVSIU-UHFFFAOYSA-N,CCCCN(CC)C(=O)SCCC,-3.41,0.0835560141462001,4,G5,203.351,3.3716000000000026,60.30000000000004,13.0,2.0,0.0,3.0,6.0,78.0,0.0,0.0,0.0,0.0,20.31,86.06819585301139,3.70553036903024,138.88643538696058,High,True
H-572,Perthane,"InChI=1S/C18H20Cl2/c1-3-13-5-9-15(10-6-13)17(18(19)20)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3",QFMDFTQOJHFVNR-UHFFFAOYSA-N,CCC1=CC=C(C(C2=CC=C(CC)C=C2)C(Cl)Cl)C=C1,-7.04,0.2762500000000001,2,G3,307.264,5.747000000000004,88.97700000000005,20.0,0.0,0.0,2.0,5.0,106.0,2.0,0.0,0.0,2.0,0.0,131.28468246570398,2.3332777784938163,478.8496098708157,Low,False
H-574,Prasterone,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3",FMGSKLZLMKYGDP-UHFFFAOYSA-N,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,-4.01,0.1961292091114086,3,G5,288.43100000000004,3.879200000000002,82.71680000000005,21.0,2.0,1.0,2.0,0.0,116.0,0.0,3.0,4.0,4.0,37.3,127.55103729290713,1.692354659363723,507.69574308017087,Medium,False
I-6,acetazolamide,"InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)",BZKPWHYZMXOIDC-UHFFFAOYSA-N,S(=O)(=O)(N)c1sc(NC(=O)C)nn1,-2.44,0.0592309228547236,3,G5,222.251,-0.8561000000000003,45.5859,13.0,6.0,2.0,9.0,2.0,72.0,1.0,0.0,0.0,1.0,115.04,78.02145102207903,2.938691458826852,422.3524682639893,High,True
I-9,amitryptyline,"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",KRMDCWKBEZIMAB-UHFFFAOYSA-N,CN(C)CC\C=C1\c2ccccc2CCc2ccccc12,-4.55,0.04705,2,G3,277.411,4.168600000000003,90.54200000000006,21.0,1.0,0.0,1.0,3.0,108.0,2.0,0.0,1.0,3.0,3.24,127.47243372522377,2.0659497027232017,602.8929198710237,Low,False
I-20,chlorpromazine,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",ZPEIMTDSQAKGNT-UHFFFAOYSA-N,c1c(Cl)ccc2Sc3ccccc3N(CCCN(C)C)c12,-5.07,0.0363941692521696,3,G5,318.8730000000001,4.8944000000000045,92.19400000000006,21.0,3.0,0.0,4.0,4.0,110.0,2.0,0.0,1.0,3.0,6.48,135.2534203366685,1.9437632658356157,642.4372765270095,Low,False
I-21,chlorpropamide,"InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)",RKWGIWYCVPQPMF-UHFFFAOYSA-N,Clc1ccc(S(=O)(NC(=O)NCCC)=O)cc1,-3.25,0.10975,2,G3,276.74499999999995,1.7379,65.46320000000003,17.0,3.0,2.0,7.0,4.0,94.0,1.0,0.0,0.0,1.0,75.27000000000001,105.21646016364,2.750346436287121,484.777403699292,High,True
I-24,chlorzoxazone,"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",TZFWDZFKRBELIQ-UHFFFAOYSA-N,c1cc2c(cc1Cl)[nH]c(=O)o2,-2.66,0.0849999999999999,2,G3,169.56699999999998,1.7744999999999995,41.8447,11.0,2.0,1.0,4.0,0.0,56.0,2.0,0.0,0.0,2.0,46.0,66.59183322318094,2.920939354744553,442.88245407860506,High,True
I-33,diltiazem,"InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1",HSUGRBWQSSZJOP-RTWAWAEBSA-N,O=C1[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2ccccc2N1CCN(C)C,-3.16,0.1049500000000001,2,G3,414.5270000000002,3.368500000000002,114.49500000000008,29.0,6.0,0.0,7.0,6.0,154.0,2.0,0.0,1.0,3.0,59.08000000000001,175.3249993408712,2.055852318919889,869.370915000003,High,True
I-37,famotidine,"InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)",XUFQPHANEAPEMJ-UHFFFAOYSA-N,N\C(CCSCc1csc(\N=C(\N)N)n1)=N\S(=O)(N)=O,-2.65,0.165,2,G3,337.4560000000001,-0.767999999999998,83.0924,20.0,6.0,4.0,12.0,7.0,112.0,1.0,0.0,0.0,1.0,175.82999999999998,124.28559613101793,2.366985109789652,603.3416169759435,High,True
I-45,hydroflumethiazide,"InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)",DMDGGSIALPNSEE-UHFFFAOYSA-N,S1(=O)(=O)NCNc2c1cc(S(=O)(N)=O)c(c2)C(F)(F)F,-2.97,0.0365499999999998,2,G3,331.297,0.0141000000000001,61.6284,20.0,5.0,3.0,12.0,1.0,112.0,1.0,0.0,1.0,2.0,118.36,111.6132292525986,2.86773879182791,770.8922156146341,High,True
I-54,nalidixic_acid,"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",MHWLWQUZZRMNGJ-UHFFFAOYSA-N,CCn1cc(c(=O)c2ccc(nc12)C)C(=O)O,-3.61,0.2058320836669218,3,G5,232.239,1.42302,63.373300000000015,17.0,4.0,1.0,5.0,2.0,88.0,2.0,0.0,0.0,2.0,72.19,97.33938150959052,2.946743972758102,658.5837076111416,High,True
I-66,phenobarbital,"InChI=1S/C12H12N2O3/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)",DDBREPKUVSBGFI-UHFFFAOYSA-N,C1(NC(C(c2ccccc2)(C(=O)N1)CC)=O)=O,-2.29,0.0956697318904992,5,G5,232.23899999999995,0.7003999999999995,60.092400000000026,17.0,3.0,2.0,5.0,2.0,88.0,1.0,1.0,1.0,2.0,75.27000000000001,98.19951531969478,2.535973053206109,461.78392534517104,High,True
I-70,pindolol,"InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3",JZQKKSLKJUAGIC-UHFFFAOYSA-N,CC(C)NCC(O)COc1cccc2[nH]ccc12,-3.79,0.0946337971105226,3,G5,248.326,1.9055999999999995,72.93920000000004,18.0,3.0,3.0,4.0,6.0,98.0,2.0,0.0,0.0,2.0,57.28,106.96952192393704,1.914309542148051,493.2545779023449,Medium,False
I-72,procaine,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",MFDFERRIHVXMIY-UHFFFAOYSA-N,Nc1ccc(C(OCCN(CC)CC)=O)cc1,-1.72,0.3163883323939112,4,G5,236.315,1.7674,68.92490000000004,17.0,4.0,1.0,4.0,6.0,94.0,1.0,0.0,0.0,1.0,55.56,102.36078961703996,2.3694575785961214,344.94202439465573,High,True
I-76,sarafloxacin,"InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)",XBHBWNFJWIASRO-UHFFFAOYSA-N,C1CN(CCN1)c1c(cc2c(n(cc(C(=O)O)c2=O)c2ccc(cc2)F)c1)F,-3.13,0.0050000000000001,2,G3,385.37000000000006,2.3767000000000005,101.503,28.0,5.0,2.0,8.0,3.0,144.0,3.0,1.0,1.0,4.0,74.57,158.17670535523928,2.0131648557301696,1120.2294594201444,High,True
I-79,sulfamethazine,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",ASWVTGNCAZCNNR-UHFFFAOYSA-N,S(=O)(=O)(Nc1nc(C)cc(n1)C)c1ccc(N)cc1,-2.73,0.23075,2,G3,278.337,1.47644,73.16890000000002,19.0,5.0,2.0,7.0,3.0,100.0,2.0,0.0,0.0,2.0,97.97,111.30820628928308,2.330509006052534,675.9193645265302,High,True
I-83,sulindac_form_II,"InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+",MLKXDPUZXIRXEP-RQZCQDPDSA-N,CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C\c1ccc(cc1)S(C)=O,-4.5,0.4099999999999999,2,G3,356.41800000000006,4.365500000000004,97.89220000000005,25.0,2.0,1.0,5.0,4.0,128.0,2.0,0.0,1.0,3.0,54.37,147.5185424815781,2.1011120578982485,939.9136691174384,Medium,False
I-86,thymol,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,c1(cc(ccc1C(C)C)C)O,-2.19,0.0192218129134242,3,G5,150.221,2.8240200000000013,46.93280000000003,11.0,1.0,1.0,1.0,1.0,60.0,1.0,0.0,0.0,1.0,20.23,67.6854053292794,3.092719758380193,251.04973178598337,High,True
I-94,warfarin,"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/h2-10,15,21H,11H2,1H3",PJVWKTKQMONHTI-UHFFFAOYSA-N,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,-4.78,0.4505058884804455,3,G5,308.3330000000001,3.609600000000003,87.73180000000005,23.0,4.0,1.0,4.0,4.0,116.0,3.0,0.0,0.0,3.0,67.50999999999999,132.5520250911752,2.258072467553032,909.550972694472,Low,False